# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_sar10b
_database_code_depnum_ccdc_archive 'CCDC 1037148'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 Mo N4 O7 S'
_chemical_formula_weight         622.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   8.782(5)
_cell_length_b                   11.521(5)
_cell_length_c                   14.083(5)
_cell_angle_alpha                106.769(5)
_cell_angle_beta                 98.537(5)
_cell_angle_gamma                91.636(5)
_cell_volume                     1345.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_process_details   'North et al., 1968'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17509
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         32.79
_reflns_number_total             6817
_reflns_number_gt                4894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS Version 2008/1 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_structure_refinement  
'XL Version 2008/4 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0688P)²+0.2820P] 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         6817
_refine_ls_number_parameters     398
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.112
_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 0.47559(3) 0.19832(3) 0.28469(2) 0.04127(13) Uani 1 1 d . . .
O1W O 0.3981(3) 0.3904(2) 0.36239(17) 0.0458(6) Uani 1 1 d . . .
H1WB H 0.4698 0.4494 0.3822 0.055 Uiso 1 1 d R . .
H1WA H 0.3413 0.3927 0.4059 0.055 Uiso 1 1 d R . .
N1 N 0.3107(3) 0.2777(3) 0.1055(2) 0.0431(7) Uani 1 1 d . . .
O1S O 0.9067(4) 0.1548(4) 0.5460(3) 0.0977(13) Uani 1 1 d U . .
C1 C -0.0491(4) 0.1192(4) 0.1189(3) 0.0479(9) Uani 1 1 d . . .
H1 H -0.025(4) 0.102(3) 0.173(3) 0.030(9) Uiso 1 1 d . . .
C1S C 0.6469(6) 0.1216(5) 0.6045(4) 0.0836(15) Uani 1 1 d DU . .
H1SC H 0.6026 0.0685 0.6299 0.125 Uiso 1 1 d RD A .
H1SB H 0.5976 0.1619 0.5567 0.125 Uiso 1 1 d R . .
H1SA H 0.6882 0.1628 0.6753 0.125 Uiso 1 1 d R . .
O1 O 0.5250(3) 0.0672(3) 0.2090(2) 0.0664(8) Uani 1 1 d . . .
S1S S 0.79879(14) 0.05144(13) 0.54727(9) 0.0575(4) Uani 0.886(3) 1 d PDU A 1
S2S S 0.8282(13) 0.1323(11) 0.6323(10) 0.083(4) Uani 0.114(3) 1 d PDU A 2
C2S C 0.8905(6) -0.0051(5) 0.6438(4) 0.0739(13) Uani 1 1 d DU . .
H2SC H 0.9241 0.0776 0.7219 0.111 Uiso 1 1 d R A .
H2SB H 0.9969 -0.0265 0.6235 0.111 Uiso 1 1 d R . .
H2SA H 0.8179 -0.0452 0.6642 0.111 Uiso 1 1 d R . .
C2 C -0.1953(5) 0.0833(4) 0.0641(3) 0.0584(11) Uani 1 1 d . . .
H2 H -0.2648 0.0404 0.0877 0.070 Uiso 1 1 calc R . .
N2 N 1.1180(3) 0.3582(3) 0.4593(2) 0.0376(6) Uani 1 1 d . . .
O2 O 0.4429(3) 0.1667(3) 0.3907(2) 0.0602(8) Uani 1 1 d . . .
O3 O 0.2535(3) 0.1802(2) 0.21912(17) 0.0434(6) Uani 1 1 d . . .
N3 N 0.4546(3) 0.2925(3) 0.16522(19) 0.0382(7) Uani 1 1 d . . .
C3 C -0.2393(5) 0.1094(4) -0.0230(4) 0.0648(14) Uani 1 1 d . . .
H3 H -0.324(6) 0.089(4) -0.052(3) 0.072(15) Uiso 1 1 d . . .
O4 O 1.3939(3) 0.4119(3) 0.57365(18) 0.0522(7) Uani 1 1 d . . .
N4 N 1.1564(3) 0.3178(3) 0.5421(2) 0.0407(7) Uani 1 1 d . . .
H4N H 1.0910 0.2734 0.5588 0.049 Uiso 1 1 calc R . .
C4 C -0.1371(5) 0.1752(4) -0.0576(3) 0.0599(12) Uani 1 1 d . . .
H4 H -0.168(6) 0.201(5) -0.111(4) 0.078(15) Uiso 1 1 d . . .
O5 O 0.6741(3) 0.2880(2) 0.32274(17) 0.0457(6) Uani 1 1 d . . .
C5 C 0.0086(5) 0.2110(4) -0.0049(3) 0.0512(10) Uani 1 1 d . . .
H5 H 0.0767 0.2548 -0.0287 0.061 Uiso 1 1 calc R . .
C6 C 0.0557(4) 0.1828(3) 0.0838(2) 0.0393(8) Uani 1 1 d . . .
C7 C 0.2147(4) 0.2155(3) 0.1383(2) 0.0403(8) Uani 1 1 d . . .
C8 C 0.5599(4) 0.3557(3) 0.1424(2) 0.0399(8) Uani 1 1 d . . .
H8 H 0.539(4) 0.382(3) 0.091(2) 0.030(8) Uiso 1 1 d . . .
C9 C 0.7160(4) 0.3822(3) 0.1962(2) 0.0360(7) Uani 1 1 d . . .
C10 C 0.8194(4) 0.4481(3) 0.1601(3) 0.0409(8) Uani 1 1 d . . .
H10 H 0.781(5) 0.465(4) 0.106(3) 0.052(11) Uiso 1 1 d . . .
C11 C 0.9705(4) 0.4799(3) 0.2073(3) 0.0436(8) Uani 1 1 d . . .
C12 C 1.0202(4) 0.4440(4) 0.2913(3) 0.0440(9) Uani 1 1 d . . .
H12 H 1.111(4) 0.467(3) 0.326(3) 0.036(9) Uiso 1 1 d . . .
C13 C 0.9222(4) 0.3780(3) 0.3302(2) 0.0357(7) Uani 1 1 d . . .
C14 C 0.7689(4) 0.3479(3) 0.2821(2) 0.0357(7) Uani 1 1 d . . .
C15 C 1.0798(5) 0.5513(5) 0.1669(4) 0.0675(13) Uani 1 1 d . . .
H15A H 1.1570 0.5001 0.1399 0.101 Uiso 1 1 calc R . .
H15B H 1.1289 0.6202 0.2204 0.101 Uiso 1 1 calc R . .
H15C H 1.0227 0.5788 0.1149 0.101 Uiso 1 1 calc R . .
C16 C 0.9786(4) 0.3390(4) 0.4182(3) 0.0404(8) Uani 1 1 d . . .
H16 H 0.910(5) 0.319(4) 0.443(3) 0.063(14) Uiso 1 1 d . . .
C17 C 1.2983(4) 0.3492(3) 0.5962(2) 0.0368(7) Uani 1 1 d . . .
C18 C 1.3343(4) 0.3047(3) 0.6866(2) 0.0369(7) Uani 1 1 d . . .
C19 C 1.4696(5) 0.3533(4) 0.7534(3) 0.0482(9) Uani 1 1 d . . .
H19 H 1.524(5) 0.414(4) 0.743(3) 0.050(12) Uiso 1 1 d . . .
C20 C 1.5054(6) 0.3179(5) 0.8396(3) 0.0609(12) Uani 1 1 d . . .
H20 H 1.598(6) 0.359(4) 0.880(3) 0.077(15) Uiso 1 1 d . . .
C21 C 1.4114(6) 0.2353(5) 0.8596(3) 0.0675(13) Uani 1 1 d . . .
H21 H 1.425(5) 0.218(4) 0.919(3) 0.059(12) Uiso 1 1 d . . .
C22 C 1.2788(6) 0.1859(5) 0.7935(3) 0.0711(13) Uani 1 1 d . . .
H22 H 1.2144 0.1290 0.8067 0.085 Uiso 1 1 calc R . .
C23 C 1.2404(5) 0.2208(4) 0.7066(3) 0.0599(12) Uani 1 1 d . . .
H23 H 1.157(5) 0.187(4) 0.669(3) 0.055(12) Uiso 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 O1 1.689(3) . ?
Mo1 O2 1.697(3) . ?
Mo1 O5 1.922(2) . ?
Mo1 O3 2.008(2) . ?
Mo1 N3 2.239(3) . ?
Mo1 O1W 2.338(3) . ?
O1W H1WB 0.8668 . ?
O1W H1WA 0.8407 . ?
N1 C7 1.308(4) . ?
N1 N3 1.387(4) . ?
O1S S1S 1.506(4) . ?
O1S S2S 1.561(13) . ?
C1 C2 1.381(5) . ?
C1 C6 1.391(5) . ?
C1 H1 0.84(3) . ?
C1S S2S 1.575(11) . ?
C1S S1S 1.757(5) . ?
C1S H1SC 0.8980 . ?
C1S H1SB 0.9809 . ?
C1S H1SA 0.9797 . ?
S1S C2S 1.772(5) . ?
S2S C2S 1.734(11) . ?
S2S H1SA 1.4572 . ?
S2S H2SC 1.6954 . ?
C2S H2SC 1.2197 . ?
C2S H2SB 1.0329 . ?
C2S H2SA 0.9034 . ?
C2 C3 1.351(6) . ?
C2 H2 0.9300 . ?
N2 C16 1.257(4) . ?
N2 N4 1.378(4) . ?
O3 C7 1.318(4) . ?
N3 C8 1.294(4) . ?
C3 C4 1.386(7) . ?
C3 H3 0.79(5) . ?
O4 C17 1.226(4) . ?
N4 C17 1.340(4) . ?
N4 H4N 0.8600 . ?
C4 C5 1.367(5) . ?
C4 H4 0.90(5) . ?
O5 C14 1.355(4) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.472(4) . ?
C8 C9 1.442(5) . ?
C8 H8 0.86(3) . ?
C9 C14 1.398(4) . ?
C9 C10 1.407(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.87(4) . ?
C11 C12 1.378(5) . ?
C11 C15 1.520(5) . ?
C12 C13 1.401(5) . ?
C12 H12 0.87(4) . ?
C13 C14 1.399(4) . ?
C13 C16 1.462(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.80(4) . ?
C17 C18 1.500(5) . ?
C18 C23 1.370(5) . ?
C18 C19 1.392(5) . ?
C19 C20 1.386(5) . ?
C19 H19 0.89(4) . ?
C20 C21 1.358(7) . ?
C20 H20 0.94(5) . ?
C21 C22 1.372(7) . ?
C21 H21 0.90(4) . ?
C22 C23 1.393(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.84(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
O1 Mo1 O2 105.73(16) . . ?
O1 Mo1 O5 99.23(14) . . ?
O2 Mo1 O5 104.24(11) . . ?
O1 Mo1 O3 95.82(13) . . ?
O2 Mo1 O3 96.37(11) . . ?
O5 Mo1 O3 149.99(11) . . ?
O1 Mo1 N3 94.05(13) . . ?
O2 Mo1 N3 157.96(13) . . ?
O5 Mo1 N3 81.55(10) . . ?
O3 Mo1 N3 71.57(10) . . ?
O1 Mo1 O1W 169.45(12) . . ?
O2 Mo1 O1W 84.30(13) . . ?
O5 Mo1 O1W 81.07(11) . . ?
O3 Mo1 O1W 79.52(10) . . ?
N3 Mo1 O1W 75.52(10) . . ?
Mo1 O1W H1WB 116.0 . . ?
Mo1 O1W H1WA 115.4 . . ?
H1WB O1W H1WA 112.1 . . ?
C7 N1 N3 109.2(3) . . ?
S1S O1S S2S 49.0(5) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 H1 119(2) . . ?
C6 C1 H1 121(2) . . ?
S2S C1S S1S 44.5(5) . . ?
S2S C1S H1SC 112.1 . . ?
S1S C1S H1SC 107.5 . . ?
S2S C1S H1SB 119.4 . . ?
S1S C1S H1SB 103.6 . . ?
H1SC C1S H1SB 128.0 . . ?
S2S C1S H1SA 64.7 . . ?
S1S C1S H1SA 107.7 . . ?
H1SC C1S H1SA 83.4 . . ?
H1SB C1S H1SA 124.8 . . ?
O1S S1S C1S 105.0(3) . . ?
O1S S1S C2S 105.4(2) . . ?
C1S S1S C2S 100.0(3) . . ?
O1S S2S C1S 111.5(7) . . ?
O1S S2S C2S 104.7(7) . . ?
C1S S2S C2S 109.5(7) . . ?
O1S S2S H1SA 138.2 . . ?
C1S S2S H1SA 37.5 . . ?
C2S S2S H1SA 112.1 . . ?
O1S S2S H2SC 122.0 . . ?
C1S S2S H2SC 123.2 . . ?
C2S S2S H2SC 41.6 . . ?
H1SA S2S H2SC 99.0 . . ?
S2S C2S S1S 42.5(4) . . ?
S2S C2S H2SC 67.5 . . ?
S1S C2S H2SC 109.9 . . ?
S2S C2S H2SB 115.9 . . ?
S1S C2S H2SB 103.8 . . ?
H2SC C2S H2SB 102.9 . . ?
S2S C2S H2SA 110.6 . . ?
S1S C2S H2SA 108.4 . . ?
H2SC C2S H2SA 96.9 . . ?
H2SB C2S H2SA 133.4 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C16 N2 N4 116.1(3) . . ?
C7 O3 Mo1 119.8(2) . . ?
C8 N3 N1 115.6(3) . . ?
C8 N3 Mo1 128.7(2) . . ?
N1 N3 Mo1 115.7(2) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 119(4) . . ?
C4 C3 H3 122(4) . . ?
C17 N4 N2 118.5(3) . . ?
C17 N4 H4N 120.8 . . ?
N2 N4 H4N 120.8 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119(3) . . ?
C3 C4 H4 121(3) . . ?
C14 O5 Mo1 138.3(2) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 121.0(3) . . ?
C1 C6 C7 120.3(3) . . ?
N1 C7 O3 123.0(3) . . ?
N1 C7 C6 119.4(3) . . ?
O3 C7 C6 117.6(3) . . ?
N3 C8 C9 123.9(3) . . ?
N3 C8 H8 120(2) . . ?
C9 C8 H8 117(2) . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 C8 123.9(3) . . ?
C10 C9 C8 117.4(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 123(3) . . ?
C9 C10 H10 115(3) . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 C15 120.8(3) . . ?
C10 C11 C15 120.8(3) . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12 122(2) . . ?
C13 C12 H12 116(2) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C16 120.3(3) . . ?
C12 C13 C16 121.0(3) . . ?
O5 C14 C9 121.7(3) . . ?
O5 C14 C13 118.0(3) . . ?
C9 C14 C13 120.3(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C13 121.6(3) . . ?
N2 C16 H16 124(3) . . ?
C13 C16 H16 113(3) . . ?
O4 C17 N4 122.0(3) . . ?
O4 C17 C18 121.4(3) . . ?
N4 C17 C18 116.6(3) . . ?
C23 C18 C19 119.1(3) . . ?
C23 C18 C17 123.4(3) . . ?
C19 C18 C17 117.5(3) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 122(3) . . ?
C18 C19 H19 118(3) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 127(3) . . ?
C19 C20 H20 112(3) . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 123(3) . . ?
C22 C21 H21 117(3) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.4(4) . . ?
C18 C23 H23 124(3) . . ?
C22 C23 H23 116(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
S2S O1S S1S C1S 48.2(5) . . . . ?
S2S O1S S1S C2S -56.8(5) . . . . ?
S2S C1S S1S O1S -52.8(6) . . . . ?
S2S C1S S1S C2S 56.2(6) . . . . ?
S1S O1S S2S C1S -59.8(7) . . . . ?
S1S O1S S2S C2S 58.5(5) . . . . ?
S1S C1S S2S O1S 52.9(6) . . . . ?
S1S C1S S2S C2S -62.5(6) . . . . ?
O1S S2S C2S S1S -54.0(5) . . . . ?
C1S S2S C2S S1S 65.7(7) . . . . ?
O1S S1S C2S S2S 57.2(6) . . . . ?
C1S S1S C2S S2S -51.4(6) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
O1 Mo1 O3 C7 -84.3(3) . . . . ?
O2 Mo1 O3 C7 169.1(3) . . . . ?
O5 Mo1 O3 C7 35.6(4) . . . . ?
N3 Mo1 O3 C7 8.1(2) . . . . ?
O1W Mo1 O3 C7 86.1(3) . . . . ?
C7 N1 N3 C8 -178.1(3) . . . . ?
C7 N1 N3 Mo1 3.9(4) . . . . ?
O1 Mo1 N3 C8 -89.3(3) . . . . ?
O2 Mo1 N3 C8 116.7(4) . . . . ?
O5 Mo1 N3 C8 9.5(3) . . . . ?
O3 Mo1 N3 C8 175.9(3) . . . . ?
O1W Mo1 N3 C8 92.4(3) . . . . ?
O1 Mo1 N3 N1 88.3(2) . . . . ?
O2 Mo1 N3 N1 -65.7(4) . . . . ?
O5 Mo1 N3 N1 -172.9(2) . . . . ?
O3 Mo1 N3 N1 -6.4(2) . . . . ?
O1W Mo1 N3 N1 -90.0(2) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C16 N2 N4 C17 -171.7(3) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
O1 Mo1 O5 C14 76.1(4) . . . . ?
O2 Mo1 O5 C14 -175.0(3) . . . . ?
O3 Mo1 O5 C14 -43.0(5) . . . . ?
N3 Mo1 O5 C14 -16.7(3) . . . . ?
O1W Mo1 O5 C14 -93.2(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C5 C6 C7 176.9(4) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 C6 C7 -176.5(4) . . . . ?
N3 N1 C7 O3 3.1(5) . . . . ?
N3 N1 C7 C6 -177.0(3) . . . . ?
Mo1 O3 C7 N1 -9.6(5) . . . . ?
Mo1 O3 C7 C6 170.4(2) . . . . ?
C5 C6 C7 N1 3.5(5) . . . . ?
C1 C6 C7 N1 -178.5(3) . . . . ?
C5 C6 C7 O3 -176.5(3) . . . . ?
C1 C6 C7 O3 1.4(5) . . . . ?
N1 N3 C8 C9 179.4(3) . . . . ?
Mo1 N3 C8 C9 -3.0(5) . . . . ?
N3 C8 C9 C14 -3.5(6) . . . . ?
N3 C8 C9 C10 177.6(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C9 C10 C11 C15 -179.9(4) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C15 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C11 C12 C13 C16 178.8(4) . . . . ?
Mo1 O5 C14 C9 16.0(6) . . . . ?
Mo1 O5 C14 C13 -165.7(3) . . . . ?
C10 C9 C14 O5 177.7(3) . . . . ?
C8 C9 C14 O5 -1.3(5) . . . . ?
C10 C9 C14 C13 -0.6(5) . . . . ?
C8 C9 C14 C13 -179.6(3) . . . . ?
C12 C13 C14 O5 -177.6(3) . . . . ?
C16 C13 C14 O5 3.4(5) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C16 C13 C14 C9 -178.2(3) . . . . ?
N4 N2 C16 C13 179.6(3) . . . . ?
C14 C13 C16 N2 175.6(4) . . . . ?
C12 C13 C16 N2 -3.3(6) . . . . ?
N2 N4 C17 O4 -0.4(5) . . . . ?
N2 N4 C17 C18 179.1(3) . . . . ?
O4 C17 C18 C23 -170.3(4) . . . . ?
N4 C17 C18 C23 10.2(5) . . . . ?
O4 C17 C18 C19 10.5(5) . . . . ?
N4 C17 C18 C19 -168.9(3) . . . . ?
C23 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C19 C20 178.0(4) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C17 C18 C23 C22 -178.2(4) . . . . ?
C21 C22 C23 C18 -0.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O4 0.87 1.86 2.726(4) 173.5 2_766
O1W H1WA O4 0.84 2.28 2.919(3) 132.8 1_455
O1W H1WA N2 0.84 2.27 3.047(4) 154.6 1_455
N4 H4N O1S 0.86 2.04 2.864(4) 159.9 .

_diffrn_measured_fraction_theta_max 0.682
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_manar177
_database_code_depnum_ccdc_archive 'CCDC 1037149'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Mo N6 O6, C2 H6 O S'
_chemical_formula_sum            'C24 H26 Mo N6 O7 S'
_chemical_formula_weight         638.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   7.3114(10)
_cell_length_b                   13.174(2)
_cell_length_c                   13.6623(19)
_cell_angle_alpha                98.512(7)
_cell_angle_beta                 91.457(6)
_cell_angle_gamma                90.513(7)
_cell_volume                     1300.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9387
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_process_details   'North et al., 1968'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18084
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_av_sigmaI/netI    0.2156
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         26.20
_reflns_number_total             4867
_reflns_number_gt                2699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    
'XS Version 2008/1 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_structure_refinement  
'XL Version 2008/4 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0602P)²+12.7520P] 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         4867
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2258
_refine_ls_wR_factor_gt          0.1915
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_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 0.68181(14) 0.24824(8) 0.05404(7) 0.0152(3) Uani 1 1 d . . .
S1 S 0.2836(5) 0.5600(2) 0.2238(2) 0.0325(8) Uani 1 1 d . . .
O1M O 0.9495(10) 0.2319(6) 0.1404(5) 0.0238(19) Uani 1 1 d . . .
H1M H 0.9358 0.2192 0.2051 0.029 Uiso 1 1 calc R . .
O1 O 0.4840(10) 0.2329(6) -0.0155(5) 0.0208(18) Uani 1 1 d . . .
O1S O 0.3170(13) 0.4680(6) 0.2750(6) 0.039(2) Uani 1 1 d . . .
C1 C 0.9608(14) 0.1025(9) -0.1971(8) 0.018(3) Uani 1 1 d . . .
C1M C 1.1334(14) 0.2381(9) 0.1105(9) 0.022(3) Uani 1 1 d . . .
H1M1 H 1.1359 0.2644 0.0486 0.033 Uiso 1 1 calc R . .
H1M2 H 1.1861 0.1710 0.1027 0.033 Uiso 1 1 calc R . .
H1M3 H 1.2026 0.2831 0.1599 0.033 Uiso 1 1 calc R . .
C1S C 0.157(2) 0.5144(12) 0.1133(10) 0.056(4) Uani 1 1 d . . .
H1S1 H 0.2268 0.4631 0.0733 0.084 Uiso 1 1 calc R . .
H1S2 H 0.1338 0.5704 0.0772 0.084 Uiso 1 1 calc R . .
H1S3 H 0.0436 0.4849 0.1294 0.084 Uiso 1 1 calc R . .
N1 N 1.0278(12) -0.0129(7) -0.3428(6) 0.020(2) Uani 1 1 d . . .
O2 O 0.7248(10) 0.3771(5) 0.0760(5) 0.0228(19) Uani 1 1 d . . .
N2 N 0.8213(11) 0.0425(7) -0.0579(6) 0.016(2) Uani 1 1 d . . .
C2 C 0.9633(13) 0.0052(8) -0.2517(7) 0.013(2) Uani 1 1 d . . .
H2 H 0.9182 -0.0497 -0.2235 0.016 Uiso 1 1 calc R . .
C2S C 0.4931(18) 0.5872(10) 0.1703(10) 0.039(3) Uani 1 1 d . . .
H2S1 H 0.5838 0.6071 0.2218 0.059 Uiso 1 1 calc R . .
H2S2 H 0.4763 0.6421 0.1321 0.059 Uiso 1 1 calc R . .
H2S3 H 0.5329 0.5271 0.1281 0.059 Uiso 1 1 calc R . .
C3 C 1.0937(14) 0.0674(9) -0.3809(8) 0.021(3) Uani 1 1 d . . .
H3 H 1.1378 0.0557 -0.4448 0.025 Uiso 1 1 calc R . .
O3 O 0.8482(9) 0.2174(5) -0.0602(5) 0.0164(17) Uani 1 1 d . . .
N3 N 0.7316(11) 0.0795(7) 0.0300(6) 0.016(2) Uani 1 1 d . . .
O4 O 0.2694(11) 0.3764(6) 0.6219(5) 0.026(2) Uani 1 1 d . . .
N4 N 0.3609(11) 0.2818(6) 0.4387(6) 0.016(2) Uani 1 1 d . . .
C4 C 1.1003(13) 0.1670(8) -0.3307(8) 0.015(2) Uani 1 1 d . . .
H4 H 1.1507 0.2202 -0.3593 0.018 Uiso 1 1 calc R . .
O5 O 0.5965(10) 0.2175(5) 0.1767(5) 0.0168(17) Uani 1 1 d . . .
N5 N 0.3188(12) 0.3848(7) 0.4600(7) 0.017(2) Uani 1 1 d . . .
H5N H 0.318(13) 0.416(7) 0.409(7) 0.01(3) Uiso 1 1 d . . .
C5 C 1.0307(13) 0.1843(8) -0.2383(7) 0.013(2) Uani 1 1 d . . .
H5 H 1.0301 0.2503 -0.2031 0.015 Uiso 1 1 calc R . .
C6 C 0.8711(14) 0.1203(9) -0.0990(8) 0.015(2) Uani 1 1 d . . .
N6 N 0.0991(12) 0.6758(7) 0.6784(7) 0.020(2) Uani 1 1 d . . .
C7 C 0.6822(14) 0.0113(9) 0.0818(8) 0.018(3) Uani 1 1 d . . .
H7 H 0.709(13) -0.065(8) 0.064(7) 0.02(3) Uiso 1 1 d . . .
C8 C 0.5924(14) 0.0334(8) 0.1760(8) 0.015(2) Uani 1 1 d . . .
C9 C 0.5464(14) -0.0462(8) 0.2267(7) 0.014(2) Uani 1 1 d . . .
H9 H 0.5706 -0.1129 0.1976 0.017 Uiso 1 1 calc R . .
C10 C 0.4664(14) -0.0321(9) 0.3186(8) 0.017(3) Uani 1 1 d . . .
C11 C 0.4291(13) 0.0691(8) 0.3595(8) 0.015(2) Uani 1 1 d . . .
H11 H 0.3751 0.0811 0.4210 0.018 Uiso 1 1 calc R . .
C12 C 0.4699(14) 0.1524(9) 0.3116(8) 0.018(3) Uani 1 1 d . . .
C13 C 0.5555(14) 0.1366(8) 0.2198(8) 0.016(3) Uani 1 1 d . . .
C14 C 0.4171(15) -0.1206(8) 0.3700(8) 0.018(3) Uani 1 1 d . . .
H14A H 0.3518 -0.1716 0.3245 0.027 Uiso 1 1 calc R . .
H14B H 0.3412 -0.0972 0.4249 0.027 Uiso 1 1 calc R . .
H14C H 0.5265 -0.1498 0.3936 0.027 Uiso 1 1 calc R . .
C15 C 0.4242(14) 0.2578(9) 0.3521(8) 0.016(3) Uani 1 1 d . . .
H15 H 0.433(13) 0.309(8) 0.316(8) 0.02(3) Uiso 1 1 d . . .
C16 C 0.2700(14) 0.4261(9) 0.5519(8) 0.018(3) Uani 1 1 d . . .
C17 C 0.2140(14) 0.5348(8) 0.5654(8) 0.014(2) Uani 1 1 d . . .
C18 C 0.2122(15) 0.5964(9) 0.4914(8) 0.020(3) Uani 1 1 d . . .
H18 H 0.2502 0.5702 0.4283 0.025 Uiso 1 1 calc R . .
C19 C 0.1534(15) 0.6977(9) 0.5114(8) 0.022(3) Uani 1 1 d . . .
H19 H 0.1524 0.7404 0.4629 0.026 Uiso 1 1 calc R . .
C20 C 0.0972(14) 0.7319(9) 0.6056(8) 0.021(3) Uani 1 1 d . . .
H20 H 0.0550 0.7988 0.6192 0.026 Uiso 1 1 calc R . .
C21 C 0.1564(14) 0.5800(9) 0.6569(8) 0.019(3) Uani 1 1 d . . .
H21 H 0.1578 0.5401 0.7076 0.023 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 O1 1.704(7) . ?
Mo1 O2 1.705(7) . ?
Mo1 O5 1.900(7) . ?
Mo1 O3 1.999(6) . ?
Mo1 N3 2.234(9) . ?
Mo1 O1M 2.288(7) . ?
S1 O1S 1.505(8) . ?
S1 C2S 1.770(13) . ?
S1 C1S 1.773(14) . ?
O1M C1M 1.421(11) . ?
C1 C2 1.385(15) . ?
C1 C5 1.386(15) . ?
C1 C6 1.496(14) . ?
N1 C2 1.332(13) . ?
N1 C3 1.337(14) . ?
N2 C6 1.293(13) . ?
N2 N3 1.408(11) . ?
C3 C4 1.387(15) . ?
O3 C6 1.324(12) . ?
N3 C7 1.277(13) . ?
O4 C16 1.238(12) . ?
N4 C15 1.278(13) . ?
N4 N5 1.385(12) . ?
C4 C5 1.363(14) . ?
O5 C13 1.328(12) . ?
N5 C16 1.350(13) . ?
N6 C20 1.323(13) . ?
N6 C21 1.326(13) . ?
C7 C8 1.453(15) . ?
C8 C9 1.382(14) . ?
C8 C13 1.433(15) . ?
C9 C10 1.387(14) . ?
C10 C11 1.399(15) . ?
C10 C14 1.492(14) . ?
C11 C12 1.393(15) . ?
C12 C13 1.405(14) . ?
C12 C15 1.461(15) . ?
C16 C17 1.479(15) . ?
C17 C21 1.381(14) . ?
C17 C18 1.386(15) . ?
C18 C19 1.396(15) . ?
C19 C20 1.375(15) . ?

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
O1 Mo1 O2 105.8(4) . . ?
O1 Mo1 O5 100.2(3) . . ?
O2 Mo1 O5 103.9(3) . . ?
O1 Mo1 O3 95.6(3) . . ?
O2 Mo1 O3 96.4(3) . . ?
O5 Mo1 O3 149.6(3) . . ?
O1 Mo1 N3 91.8(3) . . ?
O2 Mo1 N3 160.0(3) . . ?
O5 Mo1 N3 81.6(3) . . ?
O3 Mo1 N3 72.1(3) . . ?
O1 Mo1 O1M 167.9(3) . . ?
O2 Mo1 O1M 86.1(3) . . ?
O5 Mo1 O1M 77.9(3) . . ?
O3 Mo1 O1M 81.2(3) . . ?
N3 Mo1 O1M 76.1(3) . . ?
O1S S1 C2S 106.2(6) . . ?
O1S S1 C1S 106.2(6) . . ?
C2S S1 C1S 98.4(7) . . ?
C1M O1M Mo1 129.9(6) . . ?
C2 C1 C5 118.7(9) . . ?
C2 C1 C6 120.5(10) . . ?
C5 C1 C6 120.5(10) . . ?
C2 N1 C3 117.3(10) . . ?
C6 N2 N3 108.3(9) . . ?
N1 C2 C1 122.7(10) . . ?
N1 C3 C4 123.9(10) . . ?
C6 O3 Mo1 118.4(6) . . ?
C7 N3 N2 115.6(9) . . ?
C7 N3 Mo1 129.3(7) . . ?
N2 N3 Mo1 115.0(6) . . ?
C15 N4 N5 112.7(9) . . ?
C5 C4 C3 117.9(10) . . ?
C13 O5 Mo1 139.6(7) . . ?
C16 N5 N4 120.8(9) . . ?
C4 C5 C1 119.4(10) . . ?
N2 C6 O3 124.5(9) . . ?
N2 C6 C1 119.5(10) . . ?
O3 C6 C1 116.0(9) . . ?
C20 N6 C21 116.8(9) . . ?
N3 C7 C8 124.3(10) . . ?
C9 C8 C13 118.8(10) . . ?
C9 C8 C7 119.7(10) . . ?
C13 C8 C7 121.4(10) . . ?
C8 C9 C10 123.7(10) . . ?
C9 C10 C11 116.6(10) . . ?
C9 C10 C14 121.8(10) . . ?
C11 C10 C14 121.6(9) . . ?
C12 C11 C10 122.5(10) . . ?
C11 C12 C13 119.9(10) . . ?
C11 C12 C15 122.7(9) . . ?
C13 C12 C15 117.4(10) . . ?
O5 C13 C12 118.7(10) . . ?
O5 C13 C8 122.8(9) . . ?
C12 C13 C8 118.4(10) . . ?
N4 C15 C12 122.4(10) . . ?
O4 C16 N5 122.5(10) . . ?
O4 C16 C17 120.8(9) . . ?
N5 C16 C17 116.7(9) . . ?
C21 C17 C18 116.1(10) . . ?
C21 C17 C16 119.2(10) . . ?
C18 C17 C16 124.7(9) . . ?
C17 C18 C19 120.2(10) . . ?
C20 C19 C18 117.3(10) . . ?
N6 C20 C19 124.2(10) . . ?
N6 C21 C17 125.3(10) . . ?

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
O1 Mo1 O1M C1M 95.1(17) . . . . ?
O2 Mo1 O1M C1M -77.4(9) . . . . ?
O5 Mo1 O1M C1M 177.5(9) . . . . ?
O3 Mo1 O1M C1M 19.7(8) . . . . ?
N3 Mo1 O1M C1M 93.3(9) . . . . ?
C3 N1 C2 C1 0.7(15) . . . . ?
C5 C1 C2 N1 -1.0(15) . . . . ?
C6 C1 C2 N1 174.2(9) . . . . ?
C2 N1 C3 C4 0.7(15) . . . . ?
O1 Mo1 O3 C6 -78.4(7) . . . . ?
O2 Mo1 O3 C6 174.9(7) . . . . ?
O5 Mo1 O3 C6 42.8(10) . . . . ?
N3 Mo1 O3 C6 11.7(7) . . . . ?
O1M Mo1 O3 C6 89.8(7) . . . . ?
C6 N2 N3 C7 -176.6(9) . . . . ?
C6 N2 N3 Mo1 6.9(10) . . . . ?
O1 Mo1 N3 C7 -90.8(10) . . . . ?
O2 Mo1 N3 C7 117.0(12) . . . . ?
O5 Mo1 N3 C7 9.3(10) . . . . ?
O3 Mo1 N3 C7 173.9(10) . . . . ?
O1M Mo1 N3 C7 88.8(10) . . . . ?
O1 Mo1 N3 N2 85.1(7) . . . . ?
O2 Mo1 N3 N2 -67.1(12) . . . . ?
O5 Mo1 N3 N2 -174.8(7) . . . . ?
O3 Mo1 N3 N2 -10.2(6) . . . . ?
O1M Mo1 N3 N2 -95.3(7) . . . . ?
N1 C3 C4 C5 -1.9(16) . . . . ?
O1 Mo1 O5 C13 79.5(10) . . . . ?
O2 Mo1 O5 C13 -171.2(10) . . . . ?
O3 Mo1 O5 C13 -40.7(13) . . . . ?
N3 Mo1 O5 C13 -10.8(10) . . . . ?
O1M Mo1 O5 C13 -88.3(10) . . . . ?
C15 N4 N5 C16 -172.4(10) . . . . ?
C3 C4 C5 C1 1.6(15) . . . . ?
C2 C1 C5 C4 -0.2(15) . . . . ?
C6 C1 C5 C4 -175.5(9) . . . . ?
N3 N2 C6 O3 3.3(13) . . . . ?
N3 N2 C6 C1 -176.6(8) . . . . ?
Mo1 O3 C6 N2 -13.4(13) . . . . ?
Mo1 O3 C6 C1 166.5(6) . . . . ?
C2 C1 C6 N2 10.9(15) . . . . ?
C5 C1 C6 N2 -173.9(9) . . . . ?
C2 C1 C6 O3 -169.0(9) . . . . ?
C5 C1 C6 O3 6.1(14) . . . . ?
N2 N3 C7 C8 178.3(9) . . . . ?
Mo1 N3 C7 C8 -5.8(16) . . . . ?
N3 C7 C8 C9 -179.2(10) . . . . ?
N3 C7 C8 C13 -1.4(17) . . . . ?
C13 C8 C9 C10 -0.2(16) . . . . ?
C7 C8 C9 C10 177.6(10) . . . . ?
C8 C9 C10 C11 1.1(16) . . . . ?
C8 C9 C10 C14 179.2(10) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C14 C10 C11 C12 -178.4(10) . . . . ?
C10 C11 C12 C13 -1.5(16) . . . . ?
C10 C11 C12 C15 177.3(10) . . . . ?
Mo1 O5 C13 C12 -171.1(7) . . . . ?
Mo1 O5 C13 C8 8.0(17) . . . . ?
C11 C12 C13 O5 -178.5(9) . . . . ?
C15 C12 C13 O5 2.6(15) . . . . ?
C11 C12 C13 C8 2.3(15) . . . . ?
C15 C12 C13 C8 -176.6(9) . . . . ?
C9 C8 C13 O5 179.4(9) . . . . ?
C7 C8 C13 O5 1.6(16) . . . . ?
C9 C8 C13 C12 -1.5(15) . . . . ?
C7 C8 C13 C12 -179.3(10) . . . . ?
N5 N4 C15 C12 -177.0(9) . . . . ?
C11 C12 C15 N4 7.4(17) . . . . ?
C13 C12 C15 N4 -173.8(10) . . . . ?
N4 N5 C16 O4 3.7(16) . . . . ?
N4 N5 C16 C17 -175.5(9) . . . . ?
O4 C16 C17 C21 -1.6(16) . . . . ?
N5 C16 C17 C21 177.6(10) . . . . ?
O4 C16 C17 C18 179.4(11) . . . . ?
N5 C16 C17 C18 -1.4(16) . . . . ?
C21 C17 C18 C19 -0.3(16) . . . . ?
C16 C17 C18 C19 178.7(10) . . . . ?
C17 C18 C19 C20 -0.6(16) . . . . ?
C21 N6 C20 C19 -1.3(17) . . . . ?
C18 C19 C20 N6 1.5(17) . . . . ?
C20 N6 C21 C17 0.2(16) . . . . ?
C18 C17 C21 N6 0.6(17) . . . . ?
C16 C17 C21 N6 -178.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5N O1S 0.86(10) 2.05(10) 2.900(12) 171(9) .

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.178
