# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_manar183
_database_code_depnum_ccdc_archive 'CCDC 1414244'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 Mo N3 O5, C H4 O'
_chemical_formula_sum            'C22 H21 Mo N3 O6'
_chemical_formula_weight         519.36

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'

_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                   7.7600(3)
_cell_length_b                   9.9273(4)
_cell_length_c                   14.1328(6)
_cell_angle_alpha                90.030(2)
_cell_angle_beta                 100.548(2)
_cell_angle_gamma                99.031(2)
_cell_volume                     1056.59(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    48101
_cell_measurement_theta_min      5.015
_cell_measurement_theta_max      51.544

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_process_details   SADABS

_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            56836
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         34.79
_reflns_number_total             8936
_reflns_number_gt                7391
_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)+(0.0336P)²+0.3225P] 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         8936
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.094018(18) 0.418470(14) 0.292418(10) 0.01225(4) Uani 1 1 d . . .
O1M O 0.38069(17) 0.39400(13) 0.28952(10) 0.0186(2) Uani 1 1 d . . .
H1M H 0.447(3) 0.458(2) 0.3022(18) 0.025(6) Uiso 1 1 d . . .
O1 O 0.21893(16) 0.55554(12) 0.39031(9) 0.0150(2) Uani 1 1 d . . .
C1 C 0.2074(2) 0.68984(16) 0.39453(12) 0.0136(3) Uani 1 1 d . . .
N1 N 0.20022(17) 0.58443(13) 0.20036(10) 0.0126(2) Uani 1 1 d . . .
C1M C 0.4633(3) 0.2836(2) 0.32927(18) 0.0288(4) Uani 1 1 d . . .
H1M1 H 0.4624 0.2808 0.3971 0.043 Uiso 1 1 calc R . .
H1M2 H 0.5838 0.2959 0.3192 0.043 Uiso 1 1 calc R . .
H1M3 H 0.3997 0.1995 0.2984 0.043 Uiso 1 1 calc R . .
O2M O 0.63318(18) 0.61053(14) 0.32167(10) 0.0202(3) Uani 1 1 d . . .
H2M H 0.706(4) 0.580(3) 0.314(2) 0.035(8) Uiso 1 1 d . . .
O2 O 0.05378(16) 0.32287(12) 0.16993(9) 0.0179(2) Uani 1 1 d . . .
N2 N 0.34411(18) 0.77512(14) 0.16125(10) 0.0140(2) Uani 1 1 d . . .
C2 C 0.1761(2) 0.74397(18) 0.47958(13) 0.0177(3) Uani 1 1 d . . .
H2 H 0.157(3) 0.685(2) 0.5295(16) 0.013(5) Uiso 1 1 d . . .
C2M C 0.6793(3) 0.6642(2) 0.41811(15) 0.0285(4) Uani 1 1 d . . .
H2M1 H 0.7899 0.7256 0.4260 0.043 Uiso 1 1 calc R . .
H2M2 H 0.6910 0.5907 0.4618 0.043 Uiso 1 1 calc R . .
H2M3 H 0.5880 0.7123 0.4315 0.043 Uiso 1 1 calc R . .
N3 N 0.33599(19) 0.68599(14) 0.08619(11) 0.0159(3) Uani 1 1 d . . .
O3 O 0.09100(17) 0.28057(12) 0.36369(10) 0.0189(2) Uani 1 1 d . . .
C3 C 0.1694(3) 0.8817(2) 0.48792(15) 0.0228(4) Uani 1 1 d . . .
H3 H 0.152(3) 0.915(2) 0.5417(17) 0.018(5) Uiso 1 1 d . . .
O4 O -0.10842(16) 0.46829(13) 0.28629(10) 0.0198(2) Uani 1 1 d . . .
C4 C 0.1911(3) 0.96663(19) 0.41148(15) 0.0232(4) Uani 1 1 d . . .
H4 H 0.185(3) 1.060(3) 0.4175(19) 0.034(7) Uiso 1 1 d . . .
C5 C 0.2223(2) 0.91406(17) 0.32735(14) 0.0189(3) Uani 1 1 d . . .
H5 H 0.234(3) 0.967(2) 0.2805(15) 0.010(5) Uiso 1 1 d . . .
C6 C 0.2332(2) 0.77499(16) 0.31762(12) 0.0139(3) Uani 1 1 d . . .
C7 C 0.2616(2) 0.71461(16) 0.22946(12) 0.0131(3) Uani 1 1 d . . .
C8 C 0.4494(2) 0.90816(16) 0.16129(12) 0.0148(3) Uani 1 1 d . . .
C9 C 0.3864(2) 1.00385(18) 0.09861(14) 0.0193(3) Uani 1 1 d . . .
H9 H 0.274(3) 0.986(2) 0.0570(18) 0.028(6) Uiso 1 1 d . . .
C10 C 0.4918(2) 1.12904(18) 0.09442(15) 0.0216(4) Uani 1 1 d . . .
H10 H 0.459(3) 1.192(3) 0.0526(19) 0.033(7) Uiso 1 1 d . . .
C11 C 0.6583(2) 1.15604(18) 0.15234(15) 0.0209(3) Uani 1 1 d . . .
H11 H 0.726(3) 1.234(2) 0.1495(18) 0.028(6) Uiso 1 1 d . . .
C12 C 0.7194(2) 1.06022(19) 0.21522(15) 0.0216(3) Uani 1 1 d . . .
H12 H 0.832(3) 1.077(2) 0.2587(19) 0.032(7) Uiso 1 1 d . . .
C13 C 0.6145(2) 0.93425(18) 0.22052(14) 0.0190(3) Uani 1 1 d . . .
H13 H 0.652(3) 0.872(2) 0.2638(18) 0.027(6) Uiso 1 1 d . . .
C14 C 0.2476(2) 0.57174(16) 0.11281(12) 0.0133(3) Uani 1 1 d . . .
C15 C 0.2026(2) 0.44668(16) 0.05322(12) 0.0140(3) Uani 1 1 d . . .
C16 C 0.2523(2) 0.44278(18) -0.03655(13) 0.0186(3) Uani 1 1 d . . .
H16 H 0.312(3) 0.518(2) -0.0575(17) 0.017(5) Uiso 1 1 d . . .
C17 C 0.2058(3) 0.32620(19) -0.09517(13) 0.0208(3) Uani 1 1 d . . .
H17 H 0.246(3) 0.323(3) -0.155(2) 0.042(8) Uiso 1 1 d . . .
C18 C 0.1067(2) 0.21145(19) -0.06432(14) 0.0205(3) Uani 1 1 d . . .
H18 H 0.068(3) 0.130(2) -0.1072(18) 0.027(6) Uiso 1 1 d . . .
C19 C 0.0577(2) 0.21232(18) 0.02436(13) 0.0179(3) Uani 1 1 d . . .
H19 H -0.006(3) 0.132(2) 0.0464(16) 0.016(5) Uiso 1 1 d . . .
C20 C 0.1055(2) 0.32932(17) 0.08462(12) 0.0144(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 1.6998(12) . ?
Mo1 O4 1.7070(12) . ?
Mo1 O2 1.9242(12) . ?
Mo1 O1 1.9489(12) . ?
Mo1 N1 2.2483(13) . ?
Mo1 O1M 2.2831(12) . ?
O1M C1M 1.421(2) . ?
O1M H1M 0.75(2) . ?
O1 C1 1.3522(19) . ?
C1 C2 1.393(2) . ?
C1 C6 1.401(2) . ?
N1 C7 1.342(2) . ?
N1 C14 1.365(2) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
O2M C2M 1.425(2) . ?
O2M H2M 0.70(3) . ?
O2 C20 1.337(2) . ?
N2 C7 1.344(2) . ?
N2 N3 1.3672(19) . ?
N2 C8 1.440(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.94(2) . ?
C2M H2M1 0.9600 . ?
C2M H2M2 0.9600 . ?
C2M H2M3 0.9600 . ?
N3 C14 1.322(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.87(2) . ?
C4 C5 1.374(3) . ?
C4 H4 0.94(3) . ?
C5 C6 1.404(2) . ?
C5 H5 0.85(2) . ?
C6 C7 1.450(2) . ?
C8 C13 1.383(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.384(2) . ?
C9 H9 0.95(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.90(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.87(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.96(3) . ?
C13 H13 0.91(2) . ?
C14 C15 1.459(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.403(2) . ?
C16 C17 1.384(3) . ?
C16 H16 0.90(2) . ?
C17 C18 1.388(3) . ?
C17 H17 0.96(3) . ?
C18 C19 1.375(3) . ?
C18 H18 0.98(2) . ?
C19 C20 1.400(2) . ?
C19 H19 0.95(2) . ?

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
O3 Mo1 O4 105.48(6) . . ?
O3 Mo1 O2 98.06(6) . . ?
O4 Mo1 O2 99.48(6) . . ?
O3 Mo1 O1 97.83(6) . . ?
O4 Mo1 O1 95.11(6) . . ?
O2 Mo1 O1 154.69(5) . . ?
O3 Mo1 N1 158.74(6) . . ?
O4 Mo1 N1 95.76(6) . . ?
O2 Mo1 N1 79.04(5) . . ?
O1 Mo1 N1 79.00(5) . . ?
O3 Mo1 O1M 85.48(5) . . ?
O4 Mo1 O1M 168.59(6) . . ?
O2 Mo1 O1M 81.77(5) . . ?
O1 Mo1 O1M 79.97(5) . . ?
N1 Mo1 O1M 73.26(5) . . ?
C1M O1M Mo1 124.85(11) . . ?
C1M O1M H1M 107.3(19) . . ?
Mo1 O1M H1M 114.4(18) . . ?
C1 O1 Mo1 128.41(11) . . ?
O1 C1 C2 118.19(15) . . ?
O1 C1 C6 121.68(14) . . ?
C2 C1 C6 120.07(15) . . ?
C7 N1 C14 105.21(13) . . ?
C7 N1 Mo1 125.41(11) . . ?
C14 N1 Mo1 128.30(11) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 105(2) . . ?
C20 O2 Mo1 141.79(11) . . ?
C7 N2 N3 111.01(13) . . ?
C7 N2 C8 130.28(14) . . ?
N3 N2 C8 118.35(13) . . ?
C3 C2 C1 119.96(17) . . ?
C3 C2 H2 121.3(13) . . ?
C1 C2 H2 118.7(13) . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C14 N3 N2 103.17(13) . . ?
C2 C3 C4 120.51(17) . . ?
C2 C3 H3 119.4(15) . . ?
C4 C3 H3 120.1(15) . . ?
C5 C4 C3 119.89(17) . . ?
C5 C4 H4 120.2(16) . . ?
C3 C4 H4 119.9(16) . . ?
C4 C5 C6 120.76(17) . . ?
C4 C5 H5 119.2(13) . . ?
C6 C5 H5 120.0(13) . . ?
C1 C6 C5 118.78(15) . . ?
C1 C6 C7 118.55(14) . . ?
C5 C6 C7 122.60(15) . . ?
N1 C7 N2 107.64(14) . . ?
N1 C7 C6 124.04(14) . . ?
N2 C7 C6 128.27(14) . . ?
C13 C8 C9 121.87(15) . . ?
C13 C8 N2 118.97(15) . . ?
C9 C8 N2 119.07(15) . . ?
C8 C9 C10 119.23(17) . . ?
C8 C9 H9 122.3(15) . . ?
C10 C9 H9 118.4(15) . . ?
C11 C10 C9 119.58(17) . . ?
C11 C10 H10 118.1(16) . . ?
C9 C10 H10 122.2(16) . . ?
C12 C11 C10 120.74(16) . . ?
C12 C11 H11 119.0(17) . . ?
C10 C11 H11 120.2(17) . . ?
C11 C12 C13 120.26(17) . . ?
C11 C12 H12 123.1(15) . . ?
C13 C12 H12 116.6(15) . . ?
C8 C13 C12 118.30(17) . . ?
C8 C13 H13 121.1(15) . . ?
C12 C13 H13 120.5(15) . . ?
N3 C14 N1 112.96(14) . . ?
N3 C14 C15 123.10(15) . . ?
N1 C14 C15 123.92(14) . . ?
C16 C15 C20 119.04(15) . . ?
C16 C15 C14 120.50(15) . . ?
C20 C15 C14 120.45(15) . . ?
C17 C16 C15 121.18(17) . . ?
C17 C16 H16 119.5(14) . . ?
C15 C16 H16 119.3(14) . . ?
C16 C17 C18 119.37(17) . . ?
C16 C17 H17 120.4(16) . . ?
C18 C17 H17 120.2(16) . . ?
C19 C18 C17 120.52(17) . . ?
C19 C18 H18 119.9(14) . . ?
C17 C18 H18 119.5(14) . . ?
C18 C19 C20 120.55(17) . . ?
C18 C19 H19 120.3(13) . . ?
C20 C19 H19 119.1(13) . . ?
O2 C20 C19 117.36(15) . . ?
O2 C20 C15 123.32(15) . . ?
C19 C20 C15 119.31(16) . . ?

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
O3 Mo1 O1M C1M 6.78(16) . . . . ?
O4 Mo1 O1M C1M 170.8(3) . . . . ?
O2 Mo1 O1M C1M -92.05(16) . . . . ?
O1 Mo1 O1M C1M 105.56(16) . . . . ?
N1 Mo1 O1M C1M -173.01(16) . . . . ?
O3 Mo1 O1 C1 -151.42(13) . . . . ?
O4 Mo1 O1 C1 -44.99(13) . . . . ?
O2 Mo1 O1 C1 80.16(18) . . . . ?
N1 Mo1 O1 C1 49.90(13) . . . . ?
O1M Mo1 O1 C1 124.62(13) . . . . ?
Mo1 O1 C1 C2 128.98(14) . . . . ?
Mo1 O1 C1 C6 -53.6(2) . . . . ?
O3 Mo1 N1 C7 -99.72(19) . . . . ?
O4 Mo1 N1 C7 77.68(13) . . . . ?
O2 Mo1 N1 C7 176.26(14) . . . . ?
O1 Mo1 N1 C7 -16.42(13) . . . . ?
O1M Mo1 N1 C7 -99.13(13) . . . . ?
O3 Mo1 N1 C14 66.6(2) . . . . ?
O4 Mo1 N1 C14 -115.99(14) . . . . ?
O2 Mo1 N1 C14 -17.42(13) . . . . ?
O1 Mo1 N1 C14 149.90(14) . . . . ?
O1M Mo1 N1 C14 67.19(13) . . . . ?
O3 Mo1 O2 C20 -139.27(19) . . . . ?
O4 Mo1 O2 C20 113.46(19) . . . . ?
O1 Mo1 O2 C20 -10.9(3) . . . . ?
N1 Mo1 O2 C20 19.36(18) . . . . ?
O1M Mo1 O2 C20 -55.07(18) . . . . ?
O1 C1 C2 C3 177.80(16) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C7 N2 N3 C14 -0.42(18) . . . . ?
C8 N2 N3 C14 173.43(14) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
O1 C1 C6 C5 -178.92(15) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
O1 C1 C6 C7 4.0(2) . . . . ?
C2 C1 C6 C7 -178.69(15) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C7 178.48(17) . . . . ?
C14 N1 C7 N2 -0.73(18) . . . . ?
Mo1 N1 C7 N2 168.18(10) . . . . ?
C14 N1 C7 C6 176.91(15) . . . . ?
Mo1 N1 C7 C6 -14.2(2) . . . . ?
N3 N2 C7 N1 0.74(18) . . . . ?
C8 N2 C7 N1 -172.15(15) . . . . ?
N3 N2 C7 C6 -176.76(16) . . . . ?
C8 N2 C7 C6 10.3(3) . . . . ?
C1 C6 C7 N1 26.9(2) . . . . ?
C5 C6 C7 N1 -150.06(17) . . . . ?
C1 C6 C7 N2 -155.94(16) . . . . ?
C5 C6 C7 N2 27.1(3) . . . . ?
C7 N2 C8 C13 69.6(2) . . . . ?
N3 N2 C8 C13 -102.84(19) . . . . ?
C7 N2 C8 C9 -113.6(2) . . . . ?
N3 N2 C8 C9 73.9(2) . . . . ?
C13 C8 C9 C10 0.4(3) . . . . ?
N2 C8 C9 C10 -176.24(16) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C9 C8 C13 C12 -0.7(3) . . . . ?
N2 C8 C13 C12 175.91(16) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
N2 N3 C14 N1 -0.06(18) . . . . ?
N2 N3 C14 C15 178.57(15) . . . . ?
C7 N1 C14 N3 0.50(19) . . . . ?
Mo1 N1 C14 N3 -167.98(11) . . . . ?
C7 N1 C14 C15 -178.11(15) . . . . ?
Mo1 N1 C14 C15 13.4(2) . . . . ?
N3 C14 C15 C16 0.0(3) . . . . ?
N1 C14 C15 C16 178.45(16) . . . . ?
N3 C14 C15 C20 -178.75(16) . . . . ?
N1 C14 C15 C20 -0.3(2) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C17 -177.98(16) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
Mo1 O2 C20 C19 166.63(14) . . . . ?
Mo1 O2 C20 C15 -13.9(3) . . . . ?
C18 C19 C20 O2 -179.85(16) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
C16 C15 C20 O2 179.22(16) . . . . ?
C14 C15 C20 O2 -2.0(3) . . . . ?
C16 C15 C20 C19 -1.3(2) . . . . ?
C14 C15 C20 C19 177.40(15) . . . . ?

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
O1M H1M O2M 0.75(2) 1.90(2) 2.6489(19) 172(3) .
O2M H2M O4 0.70(3) 2.05(3) 2.7423(18) 172(3) 1_655

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        34.79
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_compound1a
_database_code_depnum_ccdc_archive 'CCDC 1433879'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Mo N3 O7 S, C2 H6 O S'
_chemical_formula_sum            'C26 H27 Mo N3 O8 S2'
_chemical_formula_weight         669.57

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.771(2)
_cell_length_b                   11.984(2)
_cell_length_c                   12.499(2)
_cell_angle_alpha                89.199(5)
_cell_angle_beta                 69.782(4)
_cell_angle_gamma                61.016(4)
_cell_volume                     1421.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20907
_cell_measurement_theta_min      4.787
_cell_measurement_theta_max      50.560

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_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    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_process_details   SADABS

_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            20754
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.89
_reflns_number_total             6632
_reflns_number_gt                5145
_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)+(0.0396P)²+0.4986P] 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         6632
_refine_ls_number_parameters     454
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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 0.86990(2) 0.29204(2) 0.640732(19) 0.03559(9) Uani 1 1 d . A .
S1A S 0.79015(8) 0.29015(8) 0.41200(6) 0.0424(3) Uani 0.915(2) 1 d PDU A 1
S1B S 0.6748(10) 0.2931(8) 0.4847(7) 0.052(3) Uani 0.085(2) 1 d PDU A 2
O1 O 0.85432(19) 0.45963(17) 0.61372(15) 0.0399(4) Uani 1 1 d . . .
N1 N 0.6515(2) 0.43156(19) 0.77253(17) 0.0312(5) Uani 1 1 d . . .
C1 C 0.6021(3) 0.5566(2) 0.8114(2) 0.0311(5) Uani 1 1 d . . .
O1S O 0.5354(4) 0.8058(4) 0.5697(3) 0.1234(12) Uani 1 1 d DU . .
C1S C 0.7552(6) 0.6388(5) 0.3934(5) 0.143(2) Uani 1 1 d DU . .
H1SC H 0.8199 0.6056 0.3412 0.214 Uiso 1 1 d R B .
H1SB H 0.6762 0.6810 0.3833 0.214 Uiso 1 1 d RD . .
H1SA H 0.7432 0.5789 0.4256 0.214 Uiso 1 1 d R . .
O2 O 0.79653(19) 0.17654(17) 0.68776(17) 0.0450(5) Uani 1 1 d . . .
N2 N 0.4198(2) 0.5244(2) 0.87751(18) 0.0352(5) Uani 1 1 d . . .
C2 C 0.5369(3) 0.4166(2) 0.8147(2) 0.0304(5) Uani 1 1 d . . .
S2A S 0.6110(5) 0.7958(4) 0.4537(4) 0.0666(16) Uani 0.227(3) 1 d PDU B 1
S2B S 0.68795(17) 0.76180(17) 0.50617(13) 0.0874(6) Uani 0.773(3) 1 d PDU B 2
C2S C 0.6975(4) 0.8798(4) 0.4271(4) 0.0979(15) Uani 1 1 d DU . .
H6S H 0.7719 0.8669 0.3853 0.147 Uiso 1 1 d R B .
H5S H 0.6295 0.8884 0.3832 0.147 Uiso 1 1 d R . .
H4S H 0.6210 0.9645 0.5073 0.147 Uiso 1 1 d R . .
N3 N 0.4625(2) 0.61391(19) 0.87315(17) 0.0321(5) Uani 1 1 d . . .
O3 O 1.0052(2) 0.19836(19) 0.51368(16) 0.0492(5) Uani 1 1 d . . .
C3 C 0.3577(3) 0.7490(2) 0.9155(2) 0.0317(5) Uani 1 1 d . . .
O4 O 0.9453(2) 0.2732(2) 0.73831(17) 0.0514(5) Uani 1 1 d . . .
C4 C 0.3578(3) 0.8365(3) 0.8430(2) 0.0371(6) Uani 1 1 d . . .
H4 H 0.419(3) 0.813(3) 0.771(2) 0.037(7) Uiso 1 1 d . . .
O5 O 0.7262(2) 0.34881(18) 0.54023(16) 0.0455(5) Uani 1 1 d DU . .
C5 C 0.2550(3) 0.9659(3) 0.8834(2) 0.0385(6) Uani 1 1 d . . .
H5 H 0.247(3) 1.022(3) 0.835(2) 0.044(8) Uiso 1 1 d . . .
O6 O -0.0509(2) 1.1867(2) 1.13684(19) 0.0599(6) Uani 1 1 d . . .
C6 C 0.1538(3) 1.0074(2) 0.9958(2) 0.0357(6) Uani 1 1 d . . .
O7 O 0.0598(2) 1.22229(19) 0.9667(2) 0.0585(6) Uani 1 1 d . . .
C7 C 0.0428(3) 1.1469(3) 1.0425(3) 0.0437(7) Uani 1 1 d . . .
C8 C 0.1546(3) 0.9172(3) 1.0667(2) 0.0400(6) Uani 1 1 d . . .
H8 H 0.094(3) 0.938(3) 1.140(2) 0.039(8) Uiso 1 1 d . . .
C9 C 0.2569(3) 0.7873(3) 1.0267(2) 0.0368(6) Uani 1 1 d . . .
H9 H 0.254(3) 0.733(3) 1.071(2) 0.037(8) Uiso 1 1 d . . .
C10 C 0.5443(3) 0.2937(2) 0.7932(2) 0.0340(6) Uani 1 1 d . . .
C11 C 0.4219(3) 0.2868(3) 0.8366(3) 0.0430(7) Uani 1 1 d . . .
H11 H 0.344(3) 0.358(3) 0.876(2) 0.035(8) Uiso 1 1 d . . .
C12 C 0.4251(4) 0.1725(3) 0.8208(3) 0.0529(8) Uani 1 1 d . . .
H12 H 0.332(4) 0.175(3) 0.854(3) 0.069(10) Uiso 1 1 d . . .
C13 C 0.5520(4) 0.0611(3) 0.7585(3) 0.0576(9) Uani 1 1 d . . .
H13 H 0.553(3) -0.012(3) 0.745(2) 0.050(8) Uiso 1 1 d . . .
C14 C 0.6742(4) 0.0646(3) 0.7137(3) 0.0501(8) Uani 1 1 d . . .
H14 H 0.760(4) -0.005(3) 0.678(3) 0.061(10) Uiso 1 1 d . . .
C15 C 0.6724(3) 0.1803(2) 0.7305(2) 0.0369(6) Uani 1 1 d . . .
C16 C 0.6902(3) 0.6138(2) 0.7919(2) 0.0331(6) Uani 1 1 d . . .
C17 C 0.6559(3) 0.7176(3) 0.8712(2) 0.0398(6) Uani 1 1 d . . .
H17 H 0.576(3) 0.748(2) 0.938(2) 0.032(7) Uiso 1 1 d . . .
C18 C 0.7410(3) 0.7697(3) 0.8511(3) 0.0494(8) Uani 1 1 d . . .
H18 H 0.712(3) 0.842(3) 0.903(2) 0.046(8) Uiso 1 1 d . . .
C19 C 0.8611(3) 0.7204(3) 0.7496(3) 0.0511(8) Uani 1 1 d . . .
H19 H 0.917(3) 0.756(3) 0.737(2) 0.045(8) Uiso 1 1 d . . .
C20 C 0.8969(3) 0.6184(3) 0.6716(3) 0.0449(7) Uani 1 1 d . . .
H20 H 0.970(3) 0.590(3) 0.606(3) 0.050(9) Uiso 1 1 d . . .
C21 C 0.8146(3) 0.5610(2) 0.6921(2) 0.0346(6) Uani 1 1 d . . .
C22 C 0.8115(6) 0.1334(4) 0.4055(4) 0.0697(11) Uani 1 1 d DU . .
H22C H 0.826(4) 0.099(4) 0.335(3) 0.078(11) Uiso 1 1 d . . .
H22B H 0.885(5) 0.083(4) 0.428(4) 0.094(16) Uiso 1 1 d . . .
H22A H 0.728(5) 0.135(4) 0.451(4) 0.105(16) Uiso 1 1 d . . .
C23 C 0.6454(5) 0.3688(4) 0.3680(4) 0.0662(10) Uani 1 1 d DU . .
H23C H 0.569(5) 0.355(4) 0.414(4) 0.101(15) Uiso 1 1 d . . .
H23B H 0.614(4) 0.461(4) 0.380(3) 0.077(12) Uiso 1 1 d . . .
H23A H 0.678(4) 0.343(4) 0.297(4) 0.088(14) Uiso 1 1 d . . .
C24 C -0.0464(5) 1.3625(4) 1.0028(4) 0.0950(15) Uani 1 1 d . . .
H24A H -0.1134 1.3835 0.9677 0.142 Uiso 1 1 calc R . .
H24B H -0.0006 1.4117 0.9784 0.142 Uiso 1 1 calc R . .
H24C H -0.0942 1.3835 1.0857 0.142 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 O4 1.695(2) . ?
Mo1 O3 1.6992(18) . ?
Mo1 O2 1.9473(18) . ?
Mo1 O1 1.9616(18) . ?
Mo1 N1 2.259(2) . ?
Mo1 O5 2.2869(19) . ?
S1A O5 1.5214(19) . ?
S1A C22 1.769(4) . ?
S1A C23 1.780(4) . ?
S1B O5 1.411(8) . ?
S1B C23 1.754(9) . ?
S1B C22 1.789(9) . ?
S1B H22A 1.69(4) . ?
S1B H23C 1.65(4) . ?
O1 C21 1.349(3) . ?
N1 C1 1.341(3) . ?
N1 C2 1.367(3) . ?
C1 N3 1.346(3) . ?
C1 C16 1.455(3) . ?
O1S S2A 1.386(5) . ?
O1S S2B 1.498(3) . ?
C1S S2B 1.715(5) . ?
C1S S2A 1.746(6) . ?
C1S H1SC 0.7312 . ?
C1S H1SB 0.8722 . ?
C1S H1SA 0.8641 . ?
O2 C15 1.349(3) . ?
N2 C2 1.319(3) . ?
N2 N3 1.381(3) . ?
C2 C10 1.457(3) . ?
S2A C2S 1.706(5) . ?
S2A H1SB 1.3408 . ?
S2A H5S 1.4594 . ?
S2B C2S 1.740(4) . ?
C2S H6S 0.7867 . ?
C2S H5S 1.0833 . ?
C2S H4S 1.1681 . ?
N3 C3 1.436(3) . ?
C3 C4 1.376(4) . ?
C3 C9 1.378(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.87(3) . ?
C5 C6 1.389(4) . ?
C5 H5 0.89(3) . ?
O6 C7 1.200(3) . ?
C6 C8 1.386(4) . ?
C6 C7 1.492(4) . ?
O7 C7 1.333(4) . ?
O7 C24 1.479(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.90(3) . ?
C9 H9 0.85(3) . ?
C10 C11 1.397(4) . ?
C10 C15 1.401(4) . ?
C11 C12 1.367(4) . ?
C11 H11 0.86(3) . ?
C12 C13 1.382(5) . ?
C12 H12 1.01(3) . ?
C13 C14 1.373(4) . ?
C13 H13 0.89(3) . ?
C14 C15 1.394(4) . ?
C14 H14 0.89(3) . ?
C16 C21 1.400(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.373(4) . ?
C17 H17 0.92(3) . ?
C18 C19 1.388(4) . ?
C18 H18 0.93(3) . ?
C19 C20 1.369(4) . ?
C19 H19 0.91(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.88(3) . ?
C22 H22C 0.90(4) . ?
C22 H22B 0.92(4) . ?
C22 H22A 0.94(5) . ?
C23 H23C 0.98(4) . ?
C23 H23B 0.97(4) . ?
C23 H23A 0.83(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
O4 Mo1 O3 105.24(10) . . ?
O4 Mo1 O2 97.78(9) . . ?
O3 Mo1 O2 99.29(9) . . ?
O4 Mo1 O1 95.01(9) . . ?
O3 Mo1 O1 98.37(8) . . ?
O2 Mo1 O1 154.61(8) . . ?
O4 Mo1 N1 93.07(9) . . ?
O3 Mo1 N1 161.67(9) . . ?
O2 Mo1 N1 78.63(7) . . ?
O1 Mo1 N1 78.86(7) . . ?
O4 Mo1 O5 168.02(8) . . ?
O3 Mo1 O5 86.69(9) . . ?
O2 Mo1 O5 81.07(8) . . ?
O1 Mo1 O5 81.89(7) . . ?
N1 Mo1 O5 74.99(7) . . ?
O5 S1A C22 106.23(17) . . ?
O5 S1A C23 103.79(17) . . ?
C22 S1A C23 98.7(2) . . ?
O5 S1B C23 110.2(5) . . ?
O5 S1B C22 110.4(6) . . ?
C23 S1B C22 98.9(4) . . ?
O5 S1B H22A 128.8(16) . . ?
C23 S1B H22A 109.0(16) . . ?
C22 S1B H22A 31.4(16) . . ?
O5 S1B H23C 131.7(15) . . ?
C23 S1B H23C 33.4(15) . . ?
C22 S1B H23C 107.0(15) . . ?
H22A S1B H23C 99(2) . . ?
C21 O1 Mo1 128.44(16) . . ?
C1 N1 C2 105.1(2) . . ?
C1 N1 Mo1 125.19(16) . . ?
C2 N1 Mo1 128.90(15) . . ?
N1 C1 N3 108.2(2) . . ?
N1 C1 C16 123.9(2) . . ?
N3 C1 C16 127.9(2) . . ?
S2A O1S S2B 49.4(2) . . ?
S2B C1S S2A 40.90(18) . . ?
S2B C1S H1SC 134.8 . . ?
S2A C1S H1SC 138.1 . . ?
S2B C1S H1SB 88.7 . . ?
S2A C1S H1SB 48.7 . . ?
H1SC C1S H1SB 116.8 . . ?
S2B C1S H1SA 105.3 . . ?
S2A C1S H1SA 114.1 . . ?
H1SC C1S H1SA 106.6 . . ?
H1SB C1S H1SA 98.6 . . ?
C15 O2 Mo1 139.89(17) . . ?
C2 N2 N3 103.34(19) . . ?
N2 C2 N1 113.1(2) . . ?
N2 C2 C10 123.6(2) . . ?
N1 C2 C10 123.2(2) . . ?
O1S S2A C2S 115.3(3) . . ?
O1S S2A C1S 111.2(4) . . ?
C2S S2A C1S 99.2(3) . . ?
O1S S2A H1SB 117.6 . . ?
C2S S2A H1SB 116.4 . . ?
C1S S2A H1SB 29.2 . . ?
O1S S2A H5S 133.9 . . ?
C2S S2A H5S 39.0 . . ?
C1S S2A H5S 110.7 . . ?
H1SB S2A H5S 108.2 . . ?
O1S S2B C1S 107.4(3) . . ?
O1S S2B C2S 107.7(2) . . ?
C1S S2B C2S 99.1(3) . . ?
S2A C2S S2B 41.09(17) . . ?
S2A C2S H6S 136.3 . . ?
S2B C2S H6S 118.8 . . ?
S2A C2S H5S 58.1 . . ?
S2B C2S H5S 99.0 . . ?
H6S C2S H5S 114.1 . . ?
S2A C2S H4S 98.6 . . ?
S2B C2S H4S 93.8 . . ?
H6S C2S H4S 124.0 . . ?
H5S C2S H4S 102.6 . . ?
C1 N3 N2 110.18(19) . . ?
C1 N3 C3 129.97(19) . . ?
N2 N3 C3 119.05(19) . . ?
C4 C3 C9 121.6(2) . . ?
C4 C3 N3 119.2(2) . . ?
C9 C3 N3 119.1(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 122.7(18) . . ?
C5 C4 H4 118.3(18) . . ?
S1B O5 S1A 53.9(4) . . ?
S1B O5 Mo1 139.8(4) . . ?
S1A O5 Mo1 119.14(11) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8(18) . . ?
C6 C5 H5 119.3(19) . . ?
C8 C6 C5 119.4(2) . . ?
C8 C6 C7 118.8(2) . . ?
C5 C6 C7 121.8(3) . . ?
C7 O7 C24 116.5(3) . . ?
O6 C7 O7 123.9(3) . . ?
O6 C7 C6 124.3(3) . . ?
O7 C7 C6 111.8(2) . . ?
C9 C8 C6 120.3(3) . . ?
C9 C8 H8 116.1(18) . . ?
C6 C8 H8 123.5(17) . . ?
C3 C9 C8 119.1(3) . . ?
C3 C9 H9 122.2(18) . . ?
C8 C9 H9 118.7(18) . . ?
C11 C10 C15 118.5(2) . . ?
C11 C10 C2 119.9(2) . . ?
C15 C10 C2 121.5(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 121.3(18) . . ?
C10 C11 H11 117.1(18) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 117.2(19) . . ?
C13 C12 H12 123.3(19) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 120.2(19) . . ?
C12 C13 H13 119.3(19) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 124(2) . . ?
C15 C14 H14 115(2) . . ?
O2 C15 C14 117.8(3) . . ?
O2 C15 C10 122.8(2) . . ?
C14 C15 C10 119.3(3) . . ?
C21 C16 C17 119.4(2) . . ?
C21 C16 C1 118.7(2) . . ?
C17 C16 C1 121.9(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 121.8(15) . . ?
C16 C17 H17 117.3(15) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 118.7(17) . . ?
C19 C18 H18 121.6(17) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 120.8(18) . . ?
C18 C19 H19 118.6(18) . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 120.2(19) . . ?
C21 C20 H20 118.7(19) . . ?
O1 C21 C20 119.2(2) . . ?
O1 C21 C16 122.1(2) . . ?
C20 C21 C16 118.7(2) . . ?
S1A C22 S1B 44.0(3) . . ?
S1A C22 H22C 113(2) . . ?
S1B C22 H22C 125(2) . . ?
S1A C22 H22B 107(3) . . ?
S1B C22 H22B 121(3) . . ?
H22C C22 H22B 112(4) . . ?
S1A C22 H22A 112(3) . . ?
S1B C22 H22A 68(3) . . ?
H22C C22 H22A 101(3) . . ?
H22B C22 H22A 112(4) . . ?
S1B C23 S1A 44.3(3) . . ?
S1B C23 H23C 68(3) . . ?
S1A C23 H23C 111(3) . . ?
S1B C23 H23B 114(2) . . ?
S1A C23 H23B 106(2) . . ?
H23C C23 H23B 110(3) . . ?
S1B C23 H23A 134(3) . . ?
S1A C23 H23A 106(3) . . ?
H23C C23 H23A 116(4) . . ?
H23B C23 H23A 107(4) . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mo1 O1 C21 -42.1(2) . . . . ?
O3 Mo1 O1 C21 -148.3(2) . . . . ?
O2 Mo1 O1 C21 78.0(3) . . . . ?
N1 Mo1 O1 C21 50.1(2) . . . . ?
O5 Mo1 O1 C21 126.3(2) . . . . ?
O4 Mo1 N1 C1 76.1(2) . . . . ?
O3 Mo1 N1 C1 -101.3(3) . . . . ?
O2 Mo1 N1 C1 173.5(2) . . . . ?
O1 Mo1 N1 C1 -18.4(2) . . . . ?
O5 Mo1 N1 C1 -102.8(2) . . . . ?
O4 Mo1 N1 C2 -115.5(2) . . . . ?
O3 Mo1 N1 C2 67.0(3) . . . . ?
O2 Mo1 N1 C2 -18.2(2) . . . . ?
O1 Mo1 N1 C2 150.0(2) . . . . ?
O5 Mo1 N1 C2 65.5(2) . . . . ?
C2 N1 C1 N3 -0.8(3) . . . . ?
Mo1 N1 C1 N3 169.76(15) . . . . ?
C2 N1 C1 C16 176.7(2) . . . . ?
Mo1 N1 C1 C16 -12.7(3) . . . . ?
O4 Mo1 O2 C15 118.3(3) . . . . ?
O3 Mo1 O2 C15 -134.7(3) . . . . ?
O1 Mo1 O2 C15 -1.2(4) . . . . ?
N1 Mo1 O2 C15 26.7(3) . . . . ?
O5 Mo1 O2 C15 -49.6(3) . . . . ?
N3 N2 C2 N1 1.0(3) . . . . ?
N3 N2 C2 C10 -179.5(2) . . . . ?
C1 N1 C2 N2 -0.2(3) . . . . ?
Mo1 N1 C2 N2 -170.29(16) . . . . ?
C1 N1 C2 C10 -179.6(2) . . . . ?
Mo1 N1 C2 C10 10.3(3) . . . . ?
S2B O1S S2A C2S -56.3(3) . . . . ?
S2B O1S S2A C1S 55.6(3) . . . . ?
S2B C1S S2A O1S -56.7(3) . . . . ?
S2B C1S S2A C2S 65.1(3) . . . . ?
S2A O1S S2B C1S -55.2(3) . . . . ?
S2A O1S S2B C2S 50.7(3) . . . . ?
S2A C1S S2B O1S 49.1(3) . . . . ?
S2A C1S S2B C2S -62.8(3) . . . . ?
O1S S2A C2S S2B 55.9(3) . . . . ?
C1S S2A C2S S2B -63.0(3) . . . . ?
O1S S2B C2S S2A -46.6(3) . . . . ?
C1S S2B C2S S2A 65.0(3) . . . . ?
N1 C1 N3 N2 1.5(3) . . . . ?
C16 C1 N3 N2 -175.9(2) . . . . ?
N1 C1 N3 C3 -168.0(2) . . . . ?
C16 C1 N3 C3 14.6(4) . . . . ?
C2 N2 N3 C1 -1.6(3) . . . . ?
C2 N2 N3 C3 169.3(2) . . . . ?
C1 N3 C3 C4 44.9(4) . . . . ?
N2 N3 C3 C4 -123.8(2) . . . . ?
C1 N3 C3 C9 -137.1(3) . . . . ?
N2 N3 C3 C9 54.1(3) . . . . ?
C9 C3 C4 C5 0.7(4) . . . . ?
N3 C3 C4 C5 178.6(2) . . . . ?
C23 S1B O5 S1A -55.3(4) . . . . ?
C22 S1B O5 S1A 52.9(4) . . . . ?
C23 S1B O5 Mo1 -149.3(3) . . . . ?
C22 S1B O5 Mo1 -41.1(8) . . . . ?
C22 S1A O5 S1B -51.9(5) . . . . ?
C23 S1A O5 S1B 51.5(4) . . . . ?
C22 S1A O5 Mo1 80.5(2) . . . . ?
C23 S1A O5 Mo1 -175.99(18) . . . . ?
O4 Mo1 O5 S1B -117.0(7) . . . . ?
O3 Mo1 O5 S1B 68.3(6) . . . . ?
O2 Mo1 O5 S1B -31.6(6) . . . . ?
O1 Mo1 O5 S1B 167.3(6) . . . . ?
N1 Mo1 O5 S1B -112.2(6) . . . . ?
O4 Mo1 O5 S1A 175.7(4) . . . . ?
O3 Mo1 O5 S1A 1.02(13) . . . . ?
O2 Mo1 O5 S1A -98.93(13) . . . . ?
O1 Mo1 O5 S1A 99.97(13) . . . . ?
N1 Mo1 O5 S1A -179.46(14) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C8 -1.5(4) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C24 O7 C7 O6 -1.2(4) . . . . ?
C24 O7 C7 C6 178.7(3) . . . . ?
C8 C6 C7 O6 -3.2(4) . . . . ?
C5 C6 C7 O6 176.2(3) . . . . ?
C8 C6 C7 O7 176.9(2) . . . . ?
C5 C6 C7 O7 -3.6(3) . . . . ?
C5 C6 C8 C9 1.2(4) . . . . ?
C7 C6 C8 C9 -179.3(2) . . . . ?
C4 C3 C9 C8 -1.0(4) . . . . ?
N3 C3 C9 C8 -178.9(2) . . . . ?
C6 C8 C9 C3 0.0(4) . . . . ?
N2 C2 C10 C11 2.3(4) . . . . ?
N1 C2 C10 C11 -178.3(2) . . . . ?
N2 C2 C10 C15 -176.9(2) . . . . ?
N1 C2 C10 C15 2.5(4) . . . . ?
C15 C10 C11 C12 1.0(4) . . . . ?
C2 C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
Mo1 O2 C15 C14 158.0(2) . . . . ?
Mo1 O2 C15 C10 -23.9(4) . . . . ?
C13 C14 C15 O2 177.8(3) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?
C11 C10 C15 O2 -178.2(2) . . . . ?
C2 C10 C15 O2 1.0(4) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C2 C10 C15 C14 179.1(3) . . . . ?
N1 C1 C16 C21 28.7(4) . . . . ?
N3 C1 C16 C21 -154.3(3) . . . . ?
N1 C1 C16 C17 -149.7(3) . . . . ?
N3 C1 C16 C17 27.3(4) . . . . ?
C21 C16 C17 C18 1.4(4) . . . . ?
C1 C16 C17 C18 179.8(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -1.8(5) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
Mo1 O1 C21 C20 131.3(2) . . . . ?
Mo1 O1 C21 C16 -51.1(3) . . . . ?
C19 C20 C21 O1 -179.2(3) . . . . ?
C19 C20 C21 C16 3.0(4) . . . . ?
C17 C16 C21 O1 178.8(2) . . . . ?
C1 C16 C21 O1 0.4(4) . . . . ?
C17 C16 C21 C20 -3.5(4) . . . . ?
C1 C16 C21 C20 178.1(3) . . . . ?
O5 S1A C22 S1B 46.3(4) . . . . ?
C23 S1A C22 S1B -60.9(4) . . . . ?
O5 S1B C22 S1A -53.0(4) . . . . ?
C23 S1B C22 S1A 62.6(4) . . . . ?
O5 S1B C23 S1A 54.4(4) . . . . ?
C22 S1B C23 S1A -61.3(4) . . . . ?
O5 S1A C23 S1B -46.8(4) . . . . ?
C22 S1A C23 S1B 62.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.067
