# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sid023new
_database_code_depnum_ccdc_archive 'CCDC 1400764'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 Mo2 O3 P2 S4'
_chemical_formula_sum            'C31 H30 Mo2 O3 P2 S4'
_chemical_formula_weight         832.61
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1232(15)
_cell_length_b                   11.4670(11)
_cell_length_c                   19.7039(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.445(8)
_cell_angle_gamma                90
_cell_volume                     3455.8(6)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    7913
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.10

_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chink
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.8751
_exptl_transmission_factor_min   0.3932

_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4085
_reflns_number_total             6321
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+10.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24295(4) 0.07022(5) 0.28523(3) 0.02968(16) Uani 1 1 d . . . . .
S1 S 0.12280(12) 0.07414(18) 0.33318(9) 0.0440(5) Uani 1 1 d . . . . .
P1 P 0.18560(12) 0.23133(16) 0.19126(9) 0.0335(4) Uani 1 1 d . . . . .
O1 O 0.1144(4) -0.1132(5) 0.1853(3) 0.0764(19) Uani 1 1 d . . . . .
C1 C 0.1613(5) -0.0449(7) 0.2194(4) 0.0453(19) Uani 1 1 d . . . . .
Mo2 Mo 0.25271(4) 0.15444(5) 0.41965(3) 0.03797(18) Uani 1 1 d . . . . .
S2 S 0.21904(16) 0.0148(2) 0.49663(11) 0.0617(6) Uani 1 1 d . . . . .
P2 P 0.32512(11) 0.08321(15) 0.19583(9) 0.0324(4) Uani 1 1 d . . . . .
O2 O 0.3357(4) -0.1438(5) 0.3740(3) 0.0736(19) Uani 1 1 d . . . . .
C2 C 0.3031(5) -0.0612(7) 0.3428(3) 0.0426(18) Uani 1 1 d . . . . .
S3 S 0.35184(12) 0.20823(17) 0.35488(9) 0.0444(5) Uani 1 1 d . . . . .
O3 O 0.2084(3) 0.2858(4) 0.4247(3) 0.0539(14) Uani 1 1 d . . . . .
C3 C 0.1015(6) -0.0621(8) 0.3718(4) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.043052 -0.089623 0.346226 0.075 Uiso 1 1 calc R . . . .
H3B H 0.143076 -0.121088 0.368324 0.075 Uiso 1 1 calc R . . . .
S4 S 0.38639(16) 0.1347(2) 0.51694(11) 0.0708(7) Uani 1 1 d . . . . .
C4 C 0.1102(6) -0.0400(8) 0.4499(5) 0.076(3) Uani 1 1 d . . . . .
H4A H 0.100152 -0.111863 0.472089 0.092 Uiso 1 1 calc R . . . .
H4B H 0.066765 0.016533 0.453067 0.092 Uiso 1 1 calc R . . . .
C5 C 0.4589(5) 0.1555(9) 0.4105(4) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.461189 0.071132 0.408131 0.085 Uiso 1 1 calc R . . . .
H5B H 0.504530 0.187576 0.393706 0.085 Uiso 1 1 calc R . . . .
C6 C 0.4718(6) 0.1942(10) 0.4865(5) 0.084(3) Uani 1 1 d . . . . .
H6A H 0.470732 0.278668 0.488681 0.101 Uiso 1 1 calc R . . . .
H6B H 0.528287 0.167657 0.517400 0.101 Uiso 1 1 calc R . . . .
C7 C 0.2845(4) 0.2299(6) 0.1636(4) 0.0362(16) Uani 1 1 d . . . . .
H7A H 0.325484 0.290520 0.187096 0.043 Uiso 1 1 calc R . . . .
H7B H 0.270674 0.236902 0.112113 0.043 Uiso 1 1 calc R . . . .
C8 C 0.1639(4) 0.3837(6) 0.2062(3) 0.0352(16) Uani 1 1 d . . . . .
C9 C 0.1453(5) 0.4666(7) 0.1539(4) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.145068 0.445913 0.108260 0.070 Uiso 1 1 calc R . . . .
C10 C 0.1268(6) 0.5802(7) 0.1669(5) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.116819 0.635839 0.130789 0.077 Uiso 1 1 calc R . . . .
C11 C 0.1232(7) 0.6104(8) 0.2318(5) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.108567 0.686116 0.240434 0.091 Uiso 1 1 calc R . . . .
C12 C 0.1408(9) 0.5311(10) 0.2836(5) 0.123(5) Uani 1 1 d . . . . .
H12 H 0.140076 0.553091 0.328845 0.148 Uiso 1 1 calc R . . . .
C13 C 0.1601(8) 0.4168(8) 0.2720(4) 0.102(4) Uani 1 1 d . . . . .
H13 H 0.170579 0.362487 0.308849 0.122 Uiso 1 1 calc R . . . .
C14 C 0.0948(5) 0.1947(6) 0.1115(3) 0.0376(17) Uani 1 1 d . . . . .
C15 C 0.0961(5) 0.2100(7) 0.0430(4) 0.0480(19) Uani 1 1 d . . . . .
H15 H 0.146157 0.239067 0.035302 0.058 Uiso 1 1 calc R . . . .
C16 C 0.0243(6) 0.1829(7) -0.0146(4) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.026749 0.192546 -0.060822 0.068 Uiso 1 1 calc R . . . .
C17 C -0.0499(6) 0.1424(8) -0.0047(4) 0.065(2) Uani 1 1 d . . . . .
H17 H -0.098693 0.125466 -0.043722 0.078 Uiso 1 1 calc R . . . .
C18 C -0.0519(5) 0.1267(9) 0.0641(5) 0.071(3) Uani 1 1 d . . . . .
H18 H -0.102350 0.097947 0.071342 0.085 Uiso 1 1 calc R . . . .
C19 C 0.0195(5) 0.1527(8) 0.1221(4) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.017141 0.142204 0.168283 0.067 Uiso 1 1 calc R . . . .
C20 C 0.3017(4) -0.0152(6) 0.1200(3) 0.0373(17) Uani 1 1 d . . . . .
C21 C 0.3003(5) -0.1335(7) 0.1321(4) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.302193 -0.159818 0.177168 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2961(6) -0.2138(8) 0.0789(5) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.296604 -0.293217 0.088570 0.084 Uiso 1 1 calc R . . . .
C23 C 0.2913(6) -0.1757(10) 0.0118(5) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.287924 -0.229135 -0.024500 0.088 Uiso 1 1 calc R . . . .
C24 C 0.2915(6) -0.0599(10) -0.0012(4) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.288324 -0.034220 -0.046669 0.090 Uiso 1 1 calc R . . . .
C25 C 0.2963(5) 0.0216(7) 0.0524(4) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.295982 0.100878 0.042415 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4445(4) 0.0885(6) 0.2222(4) 0.0360(16) Uani 1 1 d . . . . .
C27 C 0.4926(5) 0.0156(7) 0.2757(4) 0.051(2) Uani 1 1 d . . . . .
H27 H 0.463912 -0.032385 0.299182 0.061 Uiso 1 1 calc R . . . .
C28 C 0.5821(6) 0.0125(8) 0.2950(5) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.613926 -0.036276 0.331726 0.077 Uiso 1 1 calc R . . . .
C29 C 0.6233(6) 0.0803(10) 0.2604(6) 0.085(3) Uani 1 1 d . . . . .
H29 H 0.683968 0.077857 0.272860 0.102 Uiso 1 1 calc R . . . .
C30 C 0.5770(6) 0.1528(10) 0.2070(6) 0.095(4) Uani 1 1 d . . . . .
H30 H 0.605999 0.198559 0.182724 0.114 Uiso 1 1 calc R . . . .
C31 C 0.4863(5) 0.1586(8) 0.1888(5) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.454871 0.210440 0.153744 0.082 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 S1 2.4095(19) . ?
Mo1 P1 2.5715(18) . ?
Mo1 C1 2.019(8) . ?
Mo1 Mo2 2.7764(8) . ?
Mo1 P2 2.5213(17) . ?
Mo1 C2 1.949(8) . ?
Mo1 S3 2.4384(19) . ?
S1 Mo2 2.425(2) . ?
S1 C3 1.818(8) . ?
P1 C7 1.842(6) . ?
P1 C8 1.824(7) . ?
P1 C14 1.825(7) . ?
O1 C1 1.147(8) . ?
Mo2 S2 2.383(2) . ?
Mo2 S3 2.420(2) . ?
Mo2 O3 1.683(5) . ?
Mo2 S4 2.399(2) . ?
S2 C4 1.816(10) . ?
P2 C7 1.844(6) . ?
P2 C20 1.814(7) . ?
P2 C26 1.829(7) . ?
O2 C2 1.161(8) . ?
S3 C5 1.829(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(11) . ?
S4 C6 1.801(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.363(9) . ?
C8 C13 1.372(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.344(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.328(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(9) . ?
C14 C19 1.382(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(10) . ?
C20 C25 1.373(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(9) . ?
C26 C31 1.348(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.341(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.392(11) . ?
C31 H31 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
S1 Mo1 P1 96.80(6) . . ?
S1 Mo1 Mo2 55.21(5) . . ?
S1 Mo1 P2 159.76(6) . . ?
S1 Mo1 S3 106.99(7) . . ?
P1 Mo1 Mo2 109.63(5) . . ?
C1 Mo1 S1 79.8(2) . . ?
C1 Mo1 P1 89.7(2) . . ?
C1 Mo1 Mo2 132.0(2) . . ?
C1 Mo1 P2 88.2(2) . . ?
C1 Mo1 S3 173.1(2) . . ?
P2 Mo1 P1 66.63(6) . . ?
P2 Mo1 Mo2 139.66(5) . . ?
C2 Mo1 S1 95.7(2) . . ?
C2 Mo1 P1 166.8(2) . . ?
C2 Mo1 C1 88.4(3) . . ?
C2 Mo1 Mo2 81.16(19) . . ?
C2 Mo1 P2 100.2(2) . . ?
C2 Mo1 S3 92.1(2) . . ?
S3 Mo1 P1 88.27(6) . . ?
S3 Mo1 Mo2 54.83(5) . . ?
S3 Mo1 P2 84.89(6) . . ?
Mo1 S1 Mo2 70.10(5) . . ?
C3 S1 Mo1 115.5(3) . . ?
C3 S1 Mo2 105.5(3) . . ?
C7 P1 Mo1 93.4(2) . . ?
C8 P1 Mo1 128.0(2) . . ?
C8 P1 C7 106.5(3) . . ?
C8 P1 C14 102.5(3) . . ?
C14 P1 Mo1 117.5(2) . . ?
C14 P1 C7 106.0(3) . . ?
O1 C1 Mo1 176.1(6) . . ?
S1 Mo2 Mo1 54.69(4) . . ?
S2 Mo2 Mo1 114.70(6) . . ?
S2 Mo2 S1 82.65(8) . . ?
S2 Mo2 S3 145.94(8) . . ?
S2 Mo2 S4 75.88(9) . . ?
S3 Mo2 Mo1 55.46(5) . . ?
S3 Mo2 S1 107.10(6) . . ?
O3 Mo2 Mo1 118.05(16) . . ?
O3 Mo2 S1 95.31(18) . . ?
O3 Mo2 S2 112.17(18) . . ?
O3 Mo2 S3 99.58(19) . . ?
O3 Mo2 S4 109.17(18) . . ?
S4 Mo2 Mo1 119.66(6) . . ?
S4 Mo2 S1 152.06(9) . . ?
S4 Mo2 S3 82.48(8) . . ?
C4 S2 Mo2 106.7(3) . . ?
C7 P2 Mo1 95.0(2) . . ?
C20 P2 Mo1 121.3(2) . . ?
C20 P2 C7 108.9(3) . . ?
C20 P2 C26 100.4(3) . . ?
C26 P2 Mo1 122.8(2) . . ?
C26 P2 C7 107.1(3) . . ?
O2 C2 Mo1 175.9(7) . . ?
Mo2 S3 Mo1 69.71(5) . . ?
C5 S3 Mo1 119.8(3) . . ?
C5 S3 Mo2 104.8(3) . . ?
S1 C3 H3A 110.1 . . ?
S1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 S1 108.1(6) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C6 S4 Mo2 106.7(3) . . ?
S2 C4 H4A 109.8 . . ?
S2 C4 H4B 109.8 . . ?
C3 C4 S2 109.6(6) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
S3 C5 H5A 110.2 . . ?
S3 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 S3 107.8(6) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
S4 C6 H6A 109.7 . . ?
S4 C6 H6B 109.7 . . ?
C5 C6 S4 109.7(6) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
P1 C7 P2 98.8(3) . . ?
P1 C7 H7A 112.0 . . ?
P1 C7 H7B 112.0 . . ?
P2 C7 H7A 112.0 . . ?
P2 C7 H7B 112.0 . . ?
H7A C7 H7B 109.7 . . ?
C9 C8 P1 123.7(6) . . ?
C9 C8 C13 117.2(7) . . ?
C13 C8 P1 119.0(6) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(8) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(9) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 119.8(8) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P1 124.2(6) . . ?
C15 C14 C19 118.8(7) . . ?
C19 C14 P1 117.0(5) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(7) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(8) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(8) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P2 118.7(5) . . ?
C25 C20 P2 122.7(6) . . ?
C25 C20 C21 118.0(7) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.7(8) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(9) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(9) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 120.0(8) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P2 119.0(5) . . ?
C31 C26 P2 121.7(6) . . ?
C31 C26 C27 119.3(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(9) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.5(8) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?

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 S1 C3 C4 120.7(6) . . . . ?
Mo1 P1 C7 P2 21.1(3) . . . . ?
Mo1 P1 C8 C9 170.4(5) . . . . ?
Mo1 P1 C8 C13 -14.1(9) . . . . ?
Mo1 P1 C14 C15 -125.8(6) . . . . ?
Mo1 P1 C14 C19 56.5(6) . . . . ?
Mo1 P2 C7 P1 -21.6(3) . . . . ?
Mo1 P2 C20 C21 -51.2(7) . . . . ?
Mo1 P2 C20 C25 137.4(6) . . . . ?
Mo1 P2 C26 C27 42.7(6) . . . . ?
Mo1 P2 C26 C31 -139.9(6) . . . . ?
Mo1 S3 C5 C6 -122.6(6) . . . . ?
S1 C3 C4 S2 -58.4(7) . . . . ?
P1 C8 C9 C10 178.1(7) . . . . ?
P1 C8 C13 C12 -177.8(10) . . . . ?
P1 C14 C15 C16 -178.4(6) . . . . ?
P1 C14 C19 C18 178.2(7) . . . . ?
Mo2 S1 C3 C4 45.7(6) . . . . ?
Mo2 S2 C4 C3 42.9(7) . . . . ?
Mo2 S3 C5 C6 -47.8(7) . . . . ?
Mo2 S4 C6 C5 -42.2(8) . . . . ?
P2 C20 C21 C22 -170.0(6) . . . . ?
P2 C20 C25 C24 170.2(6) . . . . ?
P2 C26 C27 C28 176.9(6) . . . . ?
P2 C26 C31 C30 -175.0(8) . . . . ?
S3 C5 C6 S4 59.5(8) . . . . ?
C7 P1 C8 C9 62.3(7) . . . . ?
C7 P1 C8 C13 -122.2(8) . . . . ?
C7 P1 C14 C15 -23.1(7) . . . . ?
C7 P1 C14 C19 159.2(6) . . . . ?
C7 P2 C20 C21 -159.7(6) . . . . ?
C7 P2 C20 C25 28.9(7) . . . . ?
C7 P2 C26 C27 150.6(6) . . . . ?
C7 P2 C26 C31 -32.0(7) . . . . ?
C8 P1 C7 P2 152.5(3) . . . . ?
C8 P1 C14 C15 88.5(7) . . . . ?
C8 P1 C14 C19 -89.2(6) . . . . ?
C8 C9 C10 C11 -2.8(14) . . . . ?
C9 C8 C13 C12 -2.0(16) . . . . ?
C9 C10 C11 C12 2.5(16) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C13 C8 C9 C10 2.5(13) . . . . ?
C14 P1 C7 P2 -98.8(3) . . . . ?
C14 P1 C8 C9 -48.9(7) . . . . ?
C14 P1 C8 C13 126.7(8) . . . . ?
C14 C15 C16 C17 1.2(13) . . . . ?
C15 C14 C19 C18 0.4(12) . . . . ?
C15 C16 C17 C18 -1.2(14) . . . . ?
C16 C17 C18 C19 0.8(15) . . . . ?
C17 C18 C19 C14 -0.4(14) . . . . ?
C19 C14 C15 C16 -0.8(12) . . . . ?
C20 P2 C7 P1 104.0(3) . . . . ?
C20 P2 C26 C27 -95.7(6) . . . . ?
C20 P2 C26 C31 81.7(7) . . . . ?
C20 C21 C22 C23 -1.5(13) . . . . ?
C21 C20 C25 C24 -1.2(12) . . . . ?
C21 C22 C23 C24 0.6(14) . . . . ?
C22 C23 C24 C25 -0.1(15) . . . . ?
C23 C24 C25 C20 0.5(14) . . . . ?
C25 C20 C21 C22 1.8(12) . . . . ?
C26 P2 C7 P1 -148.2(3) . . . . ?
C26 P2 C20 C21 88.0(6) . . . . ?
C26 P2 C20 C25 -83.4(7) . . . . ?
C26 C27 C28 C29 -1.0(13) . . . . ?
C27 C26 C31 C30 2.4(13) . . . . ?
C27 C28 C29 C30 0.7(16) . . . . ?
C28 C29 C30 C31 1.1(18) . . . . ?
C29 C30 C31 C26 -2.7(17) . . . . ?
C31 C26 C27 C28 -0.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sid033my
_database_code_depnum_ccdc_archive 'CCDC 1400765'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H32 Mo O P2 S3'
_chemical_formula_sum            'C31 H32 Mo O P2 S3'
_chemical_formula_weight         674.63

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.568(17)
_cell_length_b                   15.89(2)
_cell_length_c                   17.05(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.363(15)
_cell_angle_gamma                90.00
_cell_volume                     3049(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6972
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.00

_exptl_crystal_description       chunk
_exptl_crystal_colour            green

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26844
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6627
_reflns_number_gt                5613
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r8 (Rigaku, 2011)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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     
'calc w=1/[σ²(Fo²)+(0.0470P)²+1.7820P] 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         6627
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.29901(2) 0.692562(16) 0.243794(15) 0.03462(9) Uani 1 1 d . . .
S1 S 0.09542(7) 0.68995(6) 0.17762(5) 0.0487(2) Uani 1 1 d . . .
P1 P 0.49846(7) 0.65568(5) 0.33293(5) 0.03973(19) Uani 1 1 d . . .
C1 C 0.3897(3) 0.5065(2) 0.3668(2) 0.0499(8) Uani 1 1 d . . .
H1A H 0.3743 0.4695 0.4085 0.060 Uiso 1 1 calc R . .
H1B H 0.4154 0.4722 0.3269 0.060 Uiso 1 1 calc R . .
P2 P 0.25233(7) 0.56316(5) 0.31878(5) 0.03686(18) Uani 1 1 d . . .
S2 S 0.32420(8) 0.60936(6) 0.12309(5) 0.0495(2) Uani 1 1 d . . .
C2 C 0.4878(3) 0.5690(2) 0.4037(2) 0.0512(8) Uani 1 1 d . . .
H2A H 0.5632 0.5396 0.4181 0.061 Uiso 1 1 calc R . .
H2B H 0.4715 0.5924 0.4526 0.061 Uiso 1 1 calc R . .
S3 S 0.40369(9) 0.79800(6) 0.19233(6) 0.0541(2) Uani 1 1 d . . .
C3 C 0.6156(3) 0.6198(2) 0.28474(19) 0.0441(7) Uani 1 1 d . . .
C4 C 0.6261(4) 0.5362(3) 0.2637(3) 0.0649(10) Uani 1 1 d . . .
H4 H 0.5736 0.4963 0.2751 0.078 Uiso 1 1 calc R . .
C5 C 0.7145(4) 0.5120(3) 0.2257(3) 0.0798(13) Uani 1 1 d . . .
H5 H 0.7205 0.4560 0.2113 0.096 Uiso 1 1 calc R . .
C6 C 0.7926(4) 0.5698(3) 0.2093(3) 0.0724(13) Uani 1 1 d . . .
H6 H 0.8529 0.5529 0.1849 0.087 Uiso 1 1 calc R . .
C7 C 0.7825(3) 0.6527(3) 0.2286(2) 0.0654(11) Uani 1 1 d . . .
H7 H 0.8355 0.6920 0.2165 0.078 Uiso 1 1 calc R . .
C8 C 0.6943(3) 0.6787(3) 0.2658(2) 0.0532(9) Uani 1 1 d . . .
H8 H 0.6876 0.7352 0.2782 0.064 Uiso 1 1 calc R . .
C9 C 0.5810(3) 0.7358(2) 0.4033(2) 0.0500(8) Uani 1 1 d . . .
C10 C 0.6779(4) 0.7104(3) 0.4645(2) 0.0681(11) Uani 1 1 d . . .
H10 H 0.6992 0.6539 0.4698 0.082 Uiso 1 1 calc R . .
C11 C 0.7426(4) 0.7699(4) 0.5176(3) 0.0887(17) Uani 1 1 d . . .
H11 H 0.8063 0.7530 0.5586 0.106 Uiso 1 1 calc R . .
C12 C 0.7115(5) 0.8534(4) 0.5089(3) 0.0954(19) Uani 1 1 d . . .
H12 H 0.7547 0.8927 0.5443 0.115 Uiso 1 1 calc R . .
C13 C 0.6176(5) 0.8800(3) 0.4487(3) 0.0811(14) Uani 1 1 d . . .
H13 H 0.5981 0.9368 0.4432 0.097 Uiso 1 1 calc R . .
C14 C 0.5515(4) 0.8204(3) 0.3954(2) 0.0596(10) Uani 1 1 d . . .
H14 H 0.4877 0.8379 0.3548 0.072 Uiso 1 1 calc R . .
C15 C 0.1795(3) 0.5859(2) 0.40081(18) 0.0420(7) Uani 1 1 d . . .
C16 C 0.2224(4) 0.5588(3) 0.4801(2) 0.0727(13) Uani 1 1 d . . .
H16 H 0.2923 0.5277 0.4932 0.087 Uiso 1 1 calc R . .
C17 C 0.1626(5) 0.5775(4) 0.5393(2) 0.0890(16) Uani 1 1 d . . .
H17 H 0.1933 0.5598 0.5920 0.107 Uiso 1 1 calc R . .
C18 C 0.0584(5) 0.6221(3) 0.5209(3) 0.0756(13) Uani 1 1 d . . .
H18 H 0.0185 0.6349 0.5609 0.091 Uiso 1 1 calc R . .
C19 C 0.0132(4) 0.6477(3) 0.4430(3) 0.0700(12) Uani 1 1 d . . .
H19 H -0.0587 0.6765 0.4299 0.084 Uiso 1 1 calc R . .
C20 C 0.0739(3) 0.6311(2) 0.3835(2) 0.0549(9) Uani 1 1 d . . .
H20 H 0.0436 0.6505 0.3314 0.066 Uiso 1 1 calc R . .
C21 C 0.1629(3) 0.4766(2) 0.26463(19) 0.0416(7) Uani 1 1 d . . .
C22 C 0.0576(3) 0.4493(2) 0.2821(2) 0.0528(8) Uani 1 1 d . . .
H22 H 0.0315 0.4737 0.3245 0.063 Uiso 1 1 calc R . .
C23 C -0.0089(3) 0.3862(3) 0.2372(3) 0.0661(11) Uani 1 1 d . . .
H23 H -0.0791 0.3686 0.2498 0.079 Uiso 1 1 calc R . .
C24 C 0.0271(4) 0.3490(3) 0.1742(3) 0.0670(11) Uani 1 1 d . . .
H24 H -0.0199 0.3082 0.1429 0.080 Uiso 1 1 calc R . .
C25 C 0.1320(4) 0.3725(3) 0.1579(3) 0.0663(11) Uani 1 1 d . . .
H25 H 0.1585 0.3460 0.1167 0.080 Uiso 1 1 calc R . .
C26 C 0.2000(3) 0.4358(2) 0.2023(2) 0.0571(9) Uani 1 1 d . . .
H26 H 0.2714 0.4513 0.1902 0.068 Uiso 1 1 calc R . .
C27 C 0.0817(3) 0.6238(3) 0.0875(2) 0.0645(11) Uani 1 1 d . . .
H27A H 0.0758 0.5653 0.1024 0.077 Uiso 1 1 calc R . .
H27B H 0.0092 0.6385 0.0487 0.077 Uiso 1 1 calc R . .
C28 C 0.1854(3) 0.6339(3) 0.0490(2) 0.0685(11) Uani 1 1 d . . .
H28A H 0.1881 0.6912 0.0299 0.082 Uiso 1 1 calc R . .
H28B H 0.1762 0.5963 0.0032 0.082 Uiso 1 1 calc R . .
C29 C 0.4333(3) 0.6684(3) 0.0849(2) 0.0610(10) Uani 1 1 d . . .
H29A H 0.5121 0.6500 0.1127 0.073 Uiso 1 1 calc R . .
H29B H 0.4237 0.6555 0.0281 0.073 Uiso 1 1 calc R . .
C30 C 0.4255(4) 0.7628(3) 0.0943(3) 0.0721(12) Uani 1 1 d . . .
H30A H 0.3602 0.7838 0.0525 0.087 Uiso 1 1 calc R . .
H30B H 0.4979 0.7880 0.0857 0.087 Uiso 1 1 calc R . .
O31 O 0.2618(2) 0.80527(17) 0.38397(16) 0.0620(7) Uani 1 1 d . . .
C31 C 0.2748(3) 0.7626(2) 0.33072(19) 0.0427(7) 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 C31 1.925(4) . ?
Mo1 S3 2.353(2) . ?
Mo1 S1 2.365(3) . ?
Mo1 S2 2.519(2) . ?
Mo1 P1 2.521(3) . ?
Mo1 P2 2.544(2) . ?
S1 C27 1.837(4) . ?
P1 C3 1.830(4) . ?
P1 C2 1.854(4) . ?
P1 C9 1.856(4) . ?
C1 C2 1.530(5) . ?
C1 P2 1.845(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
P2 C15 1.828(4) . ?
P2 C21 1.836(4) . ?
S2 C29 1.811(4) . ?
S2 C28 1.841(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
S3 C30 1.834(5) . ?
C3 C4 1.388(6) . ?
C3 C8 1.395(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.385(6) . ?
C9 C10 1.403(6) . ?
C10 C11 1.400(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.389(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.382(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.389(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.503(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.513(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O31 C31 1.170(4) . ?

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
C31 Mo1 S3 93.12(12) . . ?
C31 Mo1 S1 94.09(11) . . ?
S3 Mo1 S1 112.10(7) . . ?
C31 Mo1 S2 175.83(9) . . ?
S3 Mo1 S2 84.40(8) . . ?
S1 Mo1 S2 83.77(6) . . ?
C31 Mo1 P1 86.90(11) . . ?
S3 Mo1 P1 84.96(9) . . ?
S1 Mo1 P1 162.79(4) . . ?
S2 Mo1 P1 96.20(7) . . ?
C31 Mo1 P2 89.70(13) . . ?
S3 Mo1 P2 161.86(4) . . ?
S1 Mo1 P2 85.52(6) . . ?
S2 Mo1 P2 93.69(9) . . ?
P1 Mo1 P2 77.30(7) . . ?
C27 S1 Mo1 107.03(13) . . ?
C3 P1 C2 103.20(17) . . ?
C3 P1 C9 100.43(18) . . ?
C2 P1 C9 100.99(19) . . ?
C3 P1 Mo1 118.10(14) . . ?
C2 P1 Mo1 112.06(12) . . ?
C9 P1 Mo1 119.50(14) . . ?
C2 C1 P2 110.3(3) . . ?
C2 C1 H1A 109.6 . . ?
P2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C15 P2 C21 103.09(16) . . ?
C15 P2 C1 105.03(18) . . ?
C21 P2 C1 100.65(18) . . ?
C15 P2 Mo1 114.46(12) . . ?
C21 P2 Mo1 120.85(13) . . ?
C1 P2 Mo1 110.86(13) . . ?
C29 S2 C28 102.3(2) . . ?
C29 S2 Mo1 104.11(15) . . ?
C28 S2 Mo1 101.66(15) . . ?
C1 C2 P1 111.7(2) . . ?
C1 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C30 S3 Mo1 108.29(16) . . ?
C4 C3 C8 118.7(3) . . ?
C4 C3 P1 122.2(3) . . ?
C8 C3 P1 119.0(3) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 P1 121.6(3) . . ?
C10 C9 P1 119.1(3) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.2(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 117.6(3) . . ?
C20 C15 P2 118.6(3) . . ?
C16 C15 P2 123.8(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 117.2(3) . . ?
C22 C21 P2 123.1(3) . . ?
C26 C21 P2 119.6(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 S1 112.4(3) . . ?
C28 C27 H27A 109.1 . . ?
S1 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
S1 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 S2 109.6(3) . . ?
C27 C28 H28A 109.7 . . ?
S2 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
S2 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 S2 114.3(3) . . ?
C30 C29 H29A 108.7 . . ?
S2 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
S2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 S3 115.1(3) . . ?
C29 C30 H30A 108.5 . . ?
S3 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
S3 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O31 C31 Mo1 179.0(3) . . ?

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
C31 Mo1 S1 C27 -178.99(18) . . . . ?
S3 Mo1 S1 C27 85.96(18) . . . . ?
S2 Mo1 S1 C27 4.61(16) . . . . ?
P1 Mo1 S1 C27 -86.2(2) . . . . ?
P2 Mo1 S1 C27 -89.61(18) . . . . ?
C31 Mo1 P1 C3 -156.16(16) . . . . ?
S3 Mo1 P1 C3 -62.75(15) . . . . ?
S1 Mo1 P1 C3 109.99(17) . . . . ?
S2 Mo1 P1 C3 21.04(14) . . . . ?
P2 Mo1 P1 C3 113.45(15) . . . . ?
C31 Mo1 P1 C2 84.13(19) . . . . ?
S3 Mo1 P1 C2 177.54(14) . . . . ?
S1 Mo1 P1 C2 -9.72(19) . . . . ?
S2 Mo1 P1 C2 -98.67(16) . . . . ?
P2 Mo1 P1 C2 -6.26(14) . . . . ?
C31 Mo1 P1 C9 -33.62(15) . . . . ?
S3 Mo1 P1 C9 59.79(14) . . . . ?
S1 Mo1 P1 C9 -127.47(16) . . . . ?
S2 Mo1 P1 C9 143.58(12) . . . . ?
P2 Mo1 P1 C9 -124.01(14) . . . . ?
C2 C1 P2 C15 -83.4(3) . . . . ?
C2 C1 P2 C21 169.8(2) . . . . ?
C2 C1 P2 Mo1 40.7(3) . . . . ?
C31 Mo1 P2 C15 15.81(14) . . . . ?
S3 Mo1 P2 C15 114.96(16) . . . . ?
S1 Mo1 P2 C15 -78.32(14) . . . . ?
S2 Mo1 P2 C15 -161.77(12) . . . . ?
P1 Mo1 P2 C15 102.70(14) . . . . ?
C31 Mo1 P2 C21 139.97(16) . . . . ?
S3 Mo1 P2 C21 -120.87(15) . . . . ?
S1 Mo1 P2 C21 45.84(12) . . . . ?
S2 Mo1 P2 C21 -37.60(13) . . . . ?
P1 Mo1 P2 C21 -133.13(12) . . . . ?
C31 Mo1 P2 C1 -102.76(17) . . . . ?
S3 Mo1 P2 C1 -3.61(18) . . . . ?
S1 Mo1 P2 C1 163.11(14) . . . . ?
S2 Mo1 P2 C1 79.66(14) . . . . ?
P1 Mo1 P2 C1 -15.87(14) . . . . ?
C31 Mo1 S2 C29 66.4(13) . . . . ?
S3 Mo1 S2 C29 12.79(14) . . . . ?
S1 Mo1 S2 C29 125.80(16) . . . . ?
P1 Mo1 S2 C29 -71.51(17) . . . . ?
P2 Mo1 S2 C29 -149.12(14) . . . . ?
C31 Mo1 S2 C28 -39.6(13) . . . . ?
S3 Mo1 S2 C28 -93.28(18) . . . . ?
S1 Mo1 S2 C28 19.73(16) . . . . ?
P1 Mo1 S2 C28 -177.58(16) . . . . ?
P2 Mo1 S2 C28 104.81(17) . . . . ?
P2 C1 C2 P1 -46.6(3) . . . . ?
C3 P1 C2 C1 -95.3(3) . . . . ?
C9 P1 C2 C1 161.1(3) . . . . ?
Mo1 P1 C2 C1 32.8(3) . . . . ?
C31 Mo1 S3 C30 -170.77(19) . . . . ?
S1 Mo1 S3 C30 -75.07(18) . . . . ?
S2 Mo1 S3 C30 5.87(17) . . . . ?
P1 Mo1 S3 C30 102.62(18) . . . . ?
P2 Mo1 S3 C30 90.6(2) . . . . ?
C2 P1 C3 C4 39.0(3) . . . . ?
C9 P1 C3 C4 143.0(3) . . . . ?
Mo1 P1 C3 C4 -85.3(3) . . . . ?
C2 P1 C3 C8 -143.4(3) . . . . ?
C9 P1 C3 C8 -39.4(3) . . . . ?
Mo1 P1 C3 C8 92.4(3) . . . . ?
C8 C3 C4 C5 0.9(6) . . . . ?
P1 C3 C4 C5 178.6(3) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C3 0.7(6) . . . . ?
C4 C3 C8 C7 -1.5(5) . . . . ?
P1 C3 C8 C7 -179.3(3) . . . . ?
C3 P1 C9 C14 115.1(3) . . . . ?
C2 P1 C9 C14 -139.1(3) . . . . ?
Mo1 P1 C9 C14 -15.8(3) . . . . ?
C3 P1 C9 C10 -62.9(3) . . . . ?
C2 P1 C9 C10 42.9(3) . . . . ?
Mo1 P1 C9 C10 166.2(2) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
P1 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
P1 C9 C14 C13 -178.5(3) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C21 P2 C15 C20 -77.0(3) . . . . ?
C1 P2 C15 C20 178.0(3) . . . . ?
Mo1 P2 C15 C20 56.2(3) . . . . ?
C21 P2 C15 C16 101.6(4) . . . . ?
C1 P2 C15 C16 -3.4(4) . . . . ?
Mo1 P2 C15 C16 -125.2(3) . . . . ?
C20 C15 C16 C17 -0.9(7) . . . . ?
P2 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 -2.0(7) . . . . ?
C18 C19 C20 C15 2.2(7) . . . . ?
C16 C15 C20 C19 -0.7(6) . . . . ?
P2 C15 C20 C19 178.0(3) . . . . ?
C15 P2 C21 C22 7.6(3) . . . . ?
C1 P2 C21 C22 115.9(3) . . . . ?
Mo1 P2 C21 C22 -121.8(3) . . . . ?
C15 P2 C21 C26 -173.0(3) . . . . ?
C1 P2 C21 C26 -64.7(3) . . . . ?
Mo1 P2 C21 C26 57.6(3) . . . . ?
C26 C21 C22 C23 -2.2(6) . . . . ?
P2 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 2.6(7) . . . . ?
C23 C24 C25 C26 -2.7(7) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C22 C21 C26 C25 2.1(6) . . . . ?
P2 C21 C26 C25 -177.3(3) . . . . ?
Mo1 S1 C27 C28 -36.3(3) . . . . ?
S1 C27 C28 S2 57.1(4) . . . . ?
C29 S2 C28 C27 -154.9(3) . . . . ?
Mo1 S2 C28 C27 -47.5(4) . . . . ?
C28 S2 C29 C30 71.1(3) . . . . ?
Mo1 S2 C29 C30 -34.5(3) . . . . ?
S2 C29 C30 S3 43.6(4) . . . . ?
Mo1 S3 C30 C29 -29.3(4) . . . . ?
S3 Mo1 C31 O31 -60(17) . . . . ?
S1 Mo1 C31 O31 -173(100) . . . . ?
S2 Mo1 C31 O31 -114(16) . . . . ?
P1 Mo1 C31 O31 24(17) . . . . ?
P2 Mo1 C31 O31 102(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_sid047new
_database_code_depnum_ccdc_archive 'CCDC 1400766'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 Mo2 O3 P2 S4'
_chemical_formula_sum            'C33 H34 Mo2 O3 P2 S4'
_chemical_formula_weight         860.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.152(3)
_cell_length_b                   15.879(3)
_cell_length_c                   18.565(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.143(6)
_cell_angle_gamma                90
_cell_volume                     3582.2(13)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    8187
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.00

_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.8703
_exptl_transmission_factor_min   0.3457
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury375R/M CCD (XtaLAB mini)'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4530
_reflns_number_total             7292
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.030
_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)+(0.0306P)²+0.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.27911(4) 0.21451(3) 0.55049(2) 0.02557(13) Uani 1 1 d . . . . .
S1 S 0.39982(11) 0.30836(9) 0.61288(7) 0.0336(3) Uani 1 1 d . . . . .
P1 P 0.14849(11) 0.17262(9) 0.44978(7) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.1951(4) 0.2562(3) 0.3887(3) 0.0305(13) Uani 1 1 d . . . . .
H1A H 0.240435 0.234138 0.350115 0.037 Uiso 1 1 calc R . . . .
H1B H 0.133723 0.287310 0.368285 0.037 Uiso 1 1 calc R . . . .
Mo2 Mo 0.36603(4) 0.18475(3) 0.68935(2) 0.03023(14) Uani 1 1 d . . . . .
S2 S 0.55697(12) 0.20273(10) 0.72196(8) 0.0459(4) Uani 1 1 d . . . . .
P2 P 0.27495(11) 0.32054(9) 0.45151(7) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.5421(4) 0.3037(4) 0.5805(3) 0.0491(17) Uani 1 1 d . . . . .
H2A H 0.561569 0.245606 0.570401 0.059 Uiso 1 1 calc R . . . .
H2B H 0.548194 0.335331 0.535964 0.059 Uiso 1 1 calc R . . . .
S3 S 0.23791(12) 0.09347(9) 0.62352(8) 0.0350(4) Uani 1 1 d . . . . .
C3 C 0.6202(5) 0.3391(4) 0.6352(3) 0.0538(18) Uani 1 1 d . . . . .
H3A H 0.617648 0.400084 0.632546 0.065 Uiso 1 1 calc R . . . .
H3B H 0.694307 0.321648 0.622933 0.065 Uiso 1 1 calc R . . . .
S4 S 0.42193(15) 0.05548(11) 0.74747(10) 0.0612(5) Uani 1 1 d . . . . .
C4 C 0.5963(5) 0.3124(4) 0.7118(3) 0.0556(18) Uani 1 1 d . . . . .
H4A H 0.537496 0.347417 0.730541 0.067 Uiso 1 1 calc R . . . .
H4B H 0.661213 0.322762 0.740995 0.067 Uiso 1 1 calc R . . . .
C5 C 0.3160(5) -0.0003(3) 0.6004(3) 0.0550(18) Uani 1 1 d . . . . .
H5A H 0.284622 -0.025519 0.557429 0.066 Uiso 1 1 calc R . . . .
H5B H 0.391232 0.015579 0.589707 0.066 Uiso 1 1 calc R . . . .
C6 C 0.3160(6) -0.0653(4) 0.6612(4) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.249808 -0.099115 0.657349 0.078 Uiso 1 1 calc R . . . .
H6B H 0.378517 -0.102520 0.654840 0.078 Uiso 1 1 calc R . . . .
C7 C 0.3214(6) -0.0273(4) 0.7362(3) 0.0586(19) Uani 1 1 d . . . . .
H7A H 0.337849 -0.071888 0.770329 0.070 Uiso 1 1 calc R . . . .
H7B H 0.249446 -0.005019 0.748176 0.070 Uiso 1 1 calc R . . . .
O8 O 0.4817(4) 0.1216(3) 0.4795(2) 0.0629(13) Uani 1 1 d . . . . .
C8 C 0.4075(5) 0.1548(4) 0.5051(3) 0.0389(14) Uani 1 1 d . . . . .
O9 O 0.0823(3) 0.3007(3) 0.6347(2) 0.0588(13) Uani 1 1 d . . . . .
C9 C 0.1526(5) 0.2714(3) 0.6032(3) 0.0359(14) Uani 1 1 d . . . . .
O10 O 0.2833(3) 0.2335(2) 0.74774(19) 0.0460(11) Uani 1 1 d . . . . .
C10 C 0.1533(4) 0.0789(3) 0.3923(3) 0.0293(13) Uani 1 1 d . . . . .
C11 C 0.0602(5) 0.0389(3) 0.3676(3) 0.0441(15) Uani 1 1 d . . . . .
H11 H -0.008383 0.055146 0.384891 0.053 Uiso 1 1 calc R . . . .
C12 C 0.0671(6) -0.0255(4) 0.3172(3) 0.0541(18) Uani 1 1 d . . . . .
H12 H 0.003352 -0.051892 0.300879 0.065 Uiso 1 1 calc R . . . .
C13 C 0.1663(6) -0.0501(4) 0.2916(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.170333 -0.092135 0.256850 0.076 Uiso 1 1 calc R . . . .
C14 C 0.2613(6) -0.0130(4) 0.3169(4) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.329552 -0.030823 0.300126 0.077 Uiso 1 1 calc R . . . .
C15 C 0.2546(5) 0.0514(4) 0.3676(3) 0.0499(17) Uani 1 1 d . . . . .
H15 H 0.318705 0.076113 0.385046 0.060 Uiso 1 1 calc R . . . .
C16 C 0.0020(4) 0.1900(3) 0.4622(3) 0.0315(13) Uani 1 1 d . . . . .
C17 C -0.0625(4) 0.2306(3) 0.4123(3) 0.0390(14) Uani 1 1 d . . . . .
H17 H -0.030630 0.253222 0.371068 0.047 Uiso 1 1 calc R . . . .
C18 C -0.1749(5) 0.2382(4) 0.4229(3) 0.0466(16) Uani 1 1 d . . . . .
H18 H -0.217958 0.264887 0.388355 0.056 Uiso 1 1 calc R . . . .
C19 C -0.2227(5) 0.2071(4) 0.4830(4) 0.0535(18) Uani 1 1 d . . . . .
H19 H -0.298067 0.213132 0.489728 0.064 Uiso 1 1 calc R . . . .
C20 C -0.1609(5) 0.1671(4) 0.5337(4) 0.0597(19) Uani 1 1 d . . . . .
H20 H -0.194203 0.145523 0.574818 0.072 Uiso 1 1 calc R . . . .
C21 C -0.0473(5) 0.1585(4) 0.5241(3) 0.0448(16) Uani 1 1 d . . . . .
H21 H -0.004866 0.131815 0.559061 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2021(4) 0.4213(3) 0.4589(3) 0.0335(13) Uani 1 1 d . . . . .
C23 C 0.1985(4) 0.4611(4) 0.5243(3) 0.0401(15) Uani 1 1 d . . . . .
H23 H 0.228858 0.435660 0.564884 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1490(5) 0.5398(4) 0.5298(3) 0.0496(17) Uani 1 1 d . . . . .
H24 H 0.145978 0.567295 0.573957 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1040(5) 0.5773(4) 0.4687(4) 0.0556(18) Uani 1 1 d . . . . .
H25 H 0.071203 0.630011 0.472008 0.067 Uiso 1 1 calc R . . . .
C26 C 0.1080(5) 0.5367(4) 0.4041(4) 0.0523(17) Uani 1 1 d . . . . .
H26 H 0.077462 0.561744 0.363425 0.063 Uiso 1 1 calc R . . . .
C27 C 0.1569(5) 0.4592(4) 0.3987(3) 0.0454(16) Uani 1 1 d . . . . .
H27 H 0.159698 0.431954 0.354416 0.055 Uiso 1 1 calc R . . . .
C28 C 0.4025(4) 0.3488(3) 0.4049(3) 0.0298(13) Uani 1 1 d . . . . .
C29 C 0.4558(4) 0.2901(4) 0.3627(3) 0.0433(15) Uani 1 1 d . . . . .
H29 H 0.424502 0.237328 0.355327 0.052 Uiso 1 1 calc R . . . .
C30 C 0.5545(5) 0.3095(4) 0.3315(4) 0.0560(18) Uani 1 1 d . . . . .
H30 H 0.589275 0.270023 0.302389 0.067 Uiso 1 1 calc R . . . .
C31 C 0.6031(5) 0.3866(5) 0.3426(4) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.671534 0.398548 0.322752 0.072 Uiso 1 1 calc R . . . .
C32 C 0.5503(5) 0.4446(4) 0.3825(4) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.581476 0.497607 0.388680 0.073 Uiso 1 1 calc R . . . .
C33 C 0.4503(5) 0.4267(4) 0.4146(3) 0.0452(16) Uani 1 1 d . . . . .
H33 H 0.415413 0.467163 0.442562 0.054 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 S1 2.3886(14) . ?
Mo1 P1 2.5383(14) . ?
Mo1 Mo2 2.8233(8) . ?
Mo1 P2 2.4927(15) . ?
Mo1 S3 2.4055(15) . ?
Mo1 C8 2.013(6) . ?
Mo1 C9 2.035(6) . ?
S1 Mo2 2.4575(15) . ?
S1 C2 1.833(5) . ?
P1 C1 1.837(5) . ?
P1 C10 1.831(5) . ?
P1 C16 1.817(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 P2 1.828(5) . ?
Mo2 S2 2.4135(16) . ?
Mo2 S3 2.4513(15) . ?
Mo2 S4 2.4156(17) . ?
Mo2 O10 1.671(3) . ?
S2 C4 1.815(6) . ?
P2 C22 1.833(5) . ?
P2 C28 1.833(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.498(7) . ?
S3 C5 1.817(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(8) . ?
S4 C7 1.806(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.528(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O8 C8 1.149(6) . ?
O9 C9 1.138(6) . ?
C10 C11 1.377(7) . ?
C10 C15 1.386(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.354(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(7) . ?
C16 C21 1.391(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.352(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(7) . ?
C22 C27 1.381(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C28 C33 1.378(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.346(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(8) . ?
C33 H33 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
S1 Mo1 P1 154.53(5) . . ?
S1 Mo1 Mo2 55.51(4) . . ?
S1 Mo1 P2 86.98(5) . . ?
S1 Mo1 S3 110.71(5) . . ?
P1 Mo1 Mo2 149.38(4) . . ?
P2 Mo1 P1 67.82(5) . . ?
P2 Mo1 Mo2 142.47(4) . . ?
S3 Mo1 P1 94.31(5) . . ?
S3 Mo1 Mo2 55.22(4) . . ?
S3 Mo1 P2 162.04(5) . . ?
C8 Mo1 S1 91.21(16) . . ?
C8 Mo1 P1 92.99(16) . . ?
C8 Mo1 Mo2 90.85(15) . . ?
C8 Mo1 P2 91.37(16) . . ?
C8 Mo1 S3 91.28(17) . . ?
C8 Mo1 C9 176.0(2) . . ?
C9 Mo1 S1 87.36(15) . . ?
C9 Mo1 P1 89.92(15) . . ?
C9 Mo1 Mo2 85.22(15) . . ?
C9 Mo1 P2 92.33(16) . . ?
C9 Mo1 S3 85.70(16) . . ?
Mo1 S1 Mo2 71.25(4) . . ?
C2 S1 Mo1 113.2(2) . . ?
C2 S1 Mo2 108.4(2) . . ?
C1 P1 Mo1 94.16(16) . . ?
C10 P1 Mo1 128.39(17) . . ?
C10 P1 C1 102.5(2) . . ?
C16 P1 Mo1 118.57(17) . . ?
C16 P1 C1 105.8(2) . . ?
C16 P1 C10 103.3(2) . . ?
P1 C1 H1A 111.8 . . ?
P1 C1 H1B 111.8 . . ?
H1A C1 H1B 109.5 . . ?
P2 C1 P1 100.0(2) . . ?
P2 C1 H1A 111.8 . . ?
P2 C1 H1B 111.8 . . ?
S1 Mo2 Mo1 53.24(3) . . ?
S2 Mo2 Mo1 124.51(4) . . ?
S2 Mo2 S1 83.60(5) . . ?
S2 Mo2 S3 143.52(6) . . ?
S2 Mo2 S4 73.70(6) . . ?
S3 Mo2 Mo1 53.70(4) . . ?
S3 Mo2 S1 106.92(5) . . ?
S4 Mo2 Mo1 130.86(5) . . ?
S4 Mo2 S1 152.81(6) . . ?
S4 Mo2 S3 84.13(6) . . ?
O10 Mo2 Mo1 106.88(13) . . ?
O10 Mo2 S1 96.11(14) . . ?
O10 Mo2 S2 111.25(13) . . ?
O10 Mo2 S3 102.40(13) . . ?
O10 Mo2 S4 105.85(14) . . ?
C4 S2 Mo2 109.9(2) . . ?
C1 P2 Mo1 95.91(16) . . ?
C1 P2 C22 106.2(2) . . ?
C1 P2 C28 106.5(2) . . ?
C22 P2 Mo1 122.90(19) . . ?
C28 P2 Mo1 119.82(17) . . ?
C28 P2 C22 103.4(2) . . ?
S1 C2 H2A 109.4 . . ?
S1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 S1 111.0(4) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
Mo1 S3 Mo2 71.08(4) . . ?
C5 S3 Mo1 114.3(2) . . ?
C5 S3 Mo2 105.7(2) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C2 C3 C4 114.2(5) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C7 S4 Mo2 112.2(2) . . ?
S2 C4 H4A 108.6 . . ?
S2 C4 H4B 108.6 . . ?
C3 C4 S2 114.7(4) . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
S3 C5 H5A 109.2 . . ?
S3 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 S3 112.2(4) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.1(5) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
S4 C7 H7A 108.5 . . ?
S4 C7 H7B 108.5 . . ?
C6 C7 S4 115.0(5) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O8 C8 Mo1 179.1(5) . . ?
O9 C9 Mo1 177.2(5) . . ?
C11 C10 P1 122.8(4) . . ?
C11 C10 C15 118.3(5) . . ?
C15 C10 P1 118.6(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.7(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 123.0(4) . . ?
C17 C16 C21 118.7(5) . . ?
C21 C16 P1 118.3(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 119.8(6) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 P2 119.1(4) . . ?
C23 C22 C27 120.1(5) . . ?
C27 C22 P2 120.7(5) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 P2 120.1(4) . . ?
C33 C28 P2 121.0(4) . . ?
C33 C28 C29 118.8(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(6) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(6) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 119.9(6) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?

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 S1 C2 C3 -160.6(4) . . . . ?
Mo1 P1 C1 P2 -12.4(2) . . . . ?
Mo1 P1 C10 C11 145.5(4) . . . . ?
Mo1 P1 C10 C15 -40.2(5) . . . . ?
Mo1 P1 C16 C17 129.5(4) . . . . ?
Mo1 P1 C16 C21 -52.4(5) . . . . ?
Mo1 P2 C22 C23 34.5(5) . . . . ?
Mo1 P2 C22 C27 -149.2(4) . . . . ?
Mo1 P2 C28 C29 66.9(5) . . . . ?
Mo1 P2 C28 C33 -109.4(4) . . . . ?
Mo1 S3 C5 C6 161.4(4) . . . . ?
S1 C2 C3 C4 42.6(7) . . . . ?
P1 C1 P2 Mo1 12.7(2) . . . . ?
P1 C1 P2 C22 -114.1(3) . . . . ?
P1 C1 P2 C28 136.2(2) . . . . ?
P1 C10 C11 C12 172.0(5) . . . . ?
P1 C10 C15 C14 -172.1(5) . . . . ?
P1 C16 C17 C18 176.6(4) . . . . ?
P1 C16 C21 C20 -176.9(5) . . . . ?
C1 P1 C10 C11 -108.8(5) . . . . ?
C1 P1 C10 C15 65.5(5) . . . . ?
C1 P1 C16 C17 25.6(5) . . . . ?
C1 P1 C16 C21 -156.3(4) . . . . ?
C1 P2 C22 C23 142.9(4) . . . . ?
C1 P2 C22 C27 -40.8(5) . . . . ?
C1 P2 C28 C29 -40.2(5) . . . . ?
C1 P2 C28 C33 143.5(4) . . . . ?
Mo2 S1 C2 C3 -83.6(4) . . . . ?
Mo2 S2 C4 C3 -79.4(5) . . . . ?
Mo2 S3 C5 C6 85.5(5) . . . . ?
Mo2 S4 C7 C6 73.1(5) . . . . ?
P2 C22 C23 C24 176.3(4) . . . . ?
P2 C22 C27 C26 -176.4(4) . . . . ?
P2 C28 C29 C30 -176.0(5) . . . . ?
P2 C28 C33 C32 175.8(5) . . . . ?
C2 C3 C4 S2 40.9(7) . . . . ?
S3 C5 C6 C7 -37.0(8) . . . . ?
C5 C6 C7 S4 -45.5(8) . . . . ?
C10 P1 C1 P2 -143.2(2) . . . . ?
C10 P1 C16 C17 -81.7(5) . . . . ?
C10 P1 C16 C21 96.4(5) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
C11 C10 C15 C14 2.5(9) . . . . ?
C11 C12 C13 C14 1.8(11) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C13 C14 C15 C10 -0.6(10) . . . . ?
C15 C10 C11 C12 -2.3(9) . . . . ?
C16 P1 C1 P2 108.9(3) . . . . ?
C16 P1 C10 C11 0.9(5) . . . . ?
C16 P1 C10 C15 175.3(5) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
C17 C16 C21 C20 1.3(9) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C19 C20 C21 C16 -0.8(10) . . . . ?
C21 C16 C17 C18 -1.5(8) . . . . ?
C22 P2 C28 C29 -151.9(4) . . . . ?
C22 P2 C28 C33 31.8(5) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C23 C22 C27 C26 -0.1(9) . . . . ?
C23 C24 C25 C26 0.3(10) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C25 C26 C27 C22 0.3(9) . . . . ?
C27 C22 C23 C24 0.0(8) . . . . ?
C28 P2 C22 C23 -105.2(5) . . . . ?
C28 P2 C22 C27 71.1(5) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C29 C28 C33 C32 -0.5(9) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C30 C31 C32 C33 2.4(11) . . . . ?
C31 C32 C33 C28 -0.9(10) . . . . ?
C33 C28 C29 C30 0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
