# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2232284'
loop_
_audit_author_name
_audit_author_address
'Geeta Hundal'
;Guru Nanak Dev University, Amritsar, Punjab
India
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Mo2 N4 O10 S, C2 H6 O S, H2 O'
_chemical_formula_sum            'C26 H30 Mo2 N4 O12 S2'
_chemical_formula_weight         846.54
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3913(2)
_cell_length_b                   14.0722(3)
_cell_length_c                   15.2335(3)
_cell_angle_alpha                115.430(2)
_cell_angle_beta                 96.755(2)
_cell_angle_gamma                92.525(2)
_cell_volume                     1604.27(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17797
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.6030
_cell_measurement_theta_min      2.4450
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       square
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.179
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4806
_reflns_number_total             6777
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.042
_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)+(0.0895P)²+1.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C26')
4. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
C1 C 0.6094(6) 0.5295(4) 0.6562(3) 0.0404(10) Uani 1 1 d . . . . .
H1 H 0.602480 0.478140 0.679020 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5399(5) 0.6231(3) 0.7021(3) 0.0391(10) Uani 1 1 d . . . . .
C3 C 0.5512(6) 0.6996(4) 0.6684(3) 0.0418(10) Uani 1 1 d . . . . .
H3 H 0.505026 0.762319 0.698670 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6312(6) 0.6827(4) 0.5895(3) 0.0476(11) Uani 1 1 d . . . . .
H4 H 0.639224 0.734669 0.567474 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6990(6) 0.5905(4) 0.5434(3) 0.0440(11) Uani 1 1 d . . . . .
H5 H 0.751756 0.579782 0.490027 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6885(5) 0.5123(4) 0.5769(3) 0.0401(10) Uani 1 1 d . . . . .
C7 C 0.4518(6) 0.6389(3) 0.7847(3) 0.0396(10) Uani 1 1 d . . . . .
C8 C 0.3340(6) 0.5314(4) 0.9292(4) 0.0498(12) Uani 1 1 d . . . . .
H8 H 0.376205 0.466915 0.900332 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2524(6) 0.5510(4) 1.0124(3) 0.0485(12) Uani 1 1 d . . . . .
C10 C 0.1883(6) 0.6455(4) 1.0635(3) 0.0494(12) Uani 1 1 d . . . . .
C11 C 0.1130(7) 0.6599(5) 1.1445(4) 0.0635(15) Uani 1 1 d . . . . .
H11 H 0.068254 0.722446 1.178247 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1059(8) 0.5802(5) 1.1737(4) 0.0707(17) Uani 1 1 d . . . . .
H12 H 0.058303 0.590529 1.228845 0.085 Uiso 1 1 calc R U . . .
C13 C 0.1660(7) 0.4870(5) 1.1249(4) 0.0662(16) Uani 1 1 d . . . . .
H13 H 0.157472 0.433481 1.145096 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2400(7) 0.4731(5) 1.0448(4) 0.0625(14) Uani 1 1 d . . . . .
H14 H 0.282811 0.409713 1.011534 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8021(10) 0.8472(7) 1.0277(7) 0.117(3) Uani 1 1 d . . . . .
H15A H 0.878745 0.901154 1.029823 0.176 Uiso 1 1 calc R U . . .
H15B H 0.829055 0.834924 1.084685 0.176 Uiso 1 1 calc R U . . .
H15C H 0.804628 0.783017 0.969460 0.176 Uiso 1 1 calc R U . . .
C16 C 0.6254(10) 0.9880(5) 1.1486(5) 0.086(2) Uani 1 1 d . . . . .
H16A H 0.692641 1.048638 1.155834 0.129 Uiso 1 1 calc R U . . .
H16B H 0.520470 1.008033 1.163864 0.129 Uiso 1 1 calc R U . . .
H16C H 0.672965 0.961127 1.192716 0.129 Uiso 1 1 calc R U . . .
C17 C 0.7548(6) 0.4105(4) 0.5274(3) 0.0414(10) Uani 1 1 d . . . . .
C18 C 0.9500(6) 0.2563(4) 0.3443(3) 0.0443(11) Uani 1 1 d . . . . .
H18 H 0.963223 0.301293 0.314734 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0139(6) 0.1562(4) 0.3023(3) 0.0456(11) Uani 1 1 d . . . . .
C20 C 1.0113(6) 0.0833(4) 0.3434(4) 0.0509(12) Uani 1 1 d . . . . .
C21 C 1.0869(7) -0.0078(4) 0.3022(4) 0.0613(14) Uani 1 1 d . . . . .
H21 H 1.087404 -0.055616 0.329444 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1616(8) -0.0279(5) 0.2210(5) 0.0728(17) Uani 1 1 d . . . . .
H22 H 1.211730 -0.089514 0.193841 0.087 Uiso 1 1 calc R U . . .
C23 C 1.1632(8) 0.0414(5) 0.1795(4) 0.0686(16) Uani 1 1 d . . . . .
H23 H 1.213864 0.027030 0.124660 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0893(7) 0.1322(4) 0.2199(4) 0.0566(13) Uani 1 1 d . . . . .
H24 H 1.089583 0.178933 0.191437 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4410(5) 0.5655(3) 0.8142(3) 0.0478(10) Uani 1 1 d . . . . .
N2 N 0.3524(5) 0.5969(3) 0.8920(3) 0.0440(9) Uani 1 1 d . . . . .
N3 N 0.8297(5) 0.3906(3) 0.4527(3) 0.0409(9) Uani 1 1 d . . . . .
N4 N 0.8764(5) 0.2887(3) 0.4191(3) 0.0409(9) Uani 1 1 d . . . . .
O1 O 0.3865(4) 0.7285(2) 0.8246(2) 0.0457(8) Uani 1 1 d . . . . .
O2 O 0.1981(5) 0.7273(3) 1.0388(2) 0.0597(10) Uani 1 1 d . . . . .
O3 O 0.0757(5) 0.6892(3) 0.8496(3) 0.0608(10) Uani 1 1 d . . . . .
O4 O 0.2384(5) 0.8812(3) 0.9650(3) 0.0659(11) Uani 1 1 d . . . . .
O5 O 0.4993(5) 0.7974(3) 1.0227(3) 0.0675(11) Uani 1 1 d . . . . .
O6 O 0.7339(4) 0.3421(3) 0.5638(2) 0.0522(9) Uani 1 1 d . . . . .
O7 O 0.9441(5) 0.1006(3) 0.4239(3) 0.0598(10) Uani 1 1 d . . . . .
O8 O 0.7844(6) 0.1611(3) 0.5902(3) 0.0732(12) Uani 1 1 d . . . . .
O9 O 0.6262(5) 0.1408(3) 0.4182(3) 0.0725(11) Uani 1 1 d . . . . .
Mo1 Mo 0.24829(5) 0.74950(3) 0.92942(3) 0.04500(15) Uani 1 1 d . . . . .
Mo2 Mo 0.79932(6) 0.19540(3) 0.49753(3) 0.04997(16) Uani 1 1 d . . . . .
S1 S 0.6069(2) 0.88877(13) 1.02601(11) 0.0685(4) Uani 1 1 d . . . . .
S2 S 0.3308(3) 0.1671(2) 0.69246(19) 0.1213(9) Uani 1 1 d . . . . .
O11 O 0.1939(7) 0.2314(5) 0.7200(4) 0.1089(17) Uani 1 1 d . . . . .
C25 C 0.3263(12) 0.1172(8) 0.5665(6) 0.123(3) Uani 1 1 d . . . . .
H25A H 0.414562 0.075321 0.547563 0.184 Uiso 1 1 calc R U . . .
H25B H 0.226257 0.074026 0.533357 0.184 Uiso 1 1 calc R U . . .
H25C H 0.335776 0.174737 0.548726 0.184 Uiso 1 1 calc R U . . .
C26 C 0.506(2) 0.2367(17) 0.7425(13) 0.131(6) Uani 0.602(16) 1 d . . P A 1
H26A H 0.590085 0.191717 0.722564 0.197 Uiso 0.602(16) 1 calc R U P A 1
H26B H 0.516333 0.291795 0.721684 0.197 Uiso 0.602(16) 1 calc R U P A 1
H26C H 0.513138 0.267650 0.812840 0.197 Uiso 0.602(16) 1 calc R U P A 1
C26' C 0.466(3) 0.284(2) 0.697(2) 0.131(6) Uani 0.398(16) 1 d . . P A 2
H26D H 0.569194 0.261807 0.680633 0.197 Uiso 0.398(16) 1 calc R U P A 2
H26E H 0.415868 0.306976 0.650286 0.197 Uiso 0.398(16) 1 calc R U P A 2
H26F H 0.478958 0.341245 0.761723 0.197 Uiso 0.398(16) 1 calc R U P A 2
O2W O 1.0883(7) 0.4980(4) 0.6600(3) 0.0786(13) Uani 1 1 d D . . . .
H2WA H 1.106(9) 0.533(5) 0.629(5) 0.094 Uiso 1 1 d D U . . .
H2WB H 1.079(9) 0.532(5) 0.719(2) 0.094 Uiso 1 1 d D U . . .
O1W O 1.0432(6) 0.2862(3) 0.5877(3) 0.0672(11) Uani 1 1 d D . . . .
H1WA H 1.101(7) 0.263(5) 0.623(4) 0.081 Uiso 1 1 d D U . . .
H1WB H 1.083(8) 0.347(2) 0.611(5) 0.081 Uiso 1 1 d D U . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.391(6) . ?
C1 C6 1.381(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.475(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(6) . ?
C6 C17 1.474(6) . ?
C7 N1 1.295(6) . ?
C7 O1 1.319(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.440(6) . ?
C8 N2 1.284(6) . ?
C9 C10 1.392(7) . ?
C9 C14 1.387(7) . ?
C10 C11 1.394(7) . ?
C10 O2 1.359(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 S1 1.764(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 S1 1.771(6) . ?
C17 N3 1.295(6) . ?
C17 O6 1.316(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.434(6) . ?
C18 N4 1.278(6) . ?
C19 C20 1.412(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.384(7) . ?
C20 O7 1.342(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(7) . ?
C24 H24 0.9300 . ?
N1 N2 1.393(5) . ?
N2 Mo1 2.221(4) . ?
N3 N4 1.393(5) . ?
N4 Mo2 2.241(4) . ?
O1 Mo1 2.011(3) . ?
O2 Mo1 1.910(3) . ?
O3 Mo1 1.699(4) . ?
O4 Mo1 1.701(3) . ?
O5 Mo1 2.293(4) . ?
O5 S1 1.518(4) . ?
O6 Mo2 2.006(3) . ?
O7 Mo2 1.922(3) . ?
O8 Mo2 1.692(4) . ?
O9 Mo2 1.689(4) . ?
Mo2 O1W 2.304(5) . ?
S2 O11 1.480(5) . ?
S2 C25 1.732(8) . ?
S2 C26 1.632(17) . ?
S2 C26' 1.93(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
O2W H2WA 0.84(2) . ?
O2W H2WB 0.84(2) . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.82(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
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.6(4) . . ?
C1 C2 C7 119.9(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 120.5(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C17 119.2(4) . . ?
C5 C6 C17 121.5(4) . . ?
N1 C7 C2 119.4(4) . . ?
N1 C7 O1 123.3(4) . . ?
O1 C7 C2 117.3(4) . . ?
C9 C8 H8 117.8 . . ?
N2 C8 H8 117.8 . . ?
N2 C8 C9 124.5(5) . . ?
C10 C9 C8 123.1(4) . . ?
C14 C9 C8 118.7(5) . . ?
C14 C9 C10 118.2(5) . . ?
C9 C10 C11 120.2(5) . . ?
O2 C10 C9 122.5(4) . . ?
O2 C10 C11 117.3(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
N3 C17 C6 121.4(4) . . ?
N3 C17 O6 122.5(4) . . ?
O6 C17 C6 116.1(4) . . ?
C19 C18 H18 117.4 . . ?
N4 C18 H18 117.4 . . ?
N4 C18 C19 125.1(4) . . ?
C20 C19 C18 123.3(4) . . ?
C24 C19 C18 118.1(4) . . ?
C24 C19 C20 118.5(4) . . ?
C21 C20 C19 119.3(5) . . ?
O7 C20 C19 122.8(4) . . ?
O7 C20 C21 117.9(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C7 N1 N2 109.6(4) . . ?
C8 N2 N1 116.0(4) . . ?
C8 N2 Mo1 128.4(3) . . ?
N1 N2 Mo1 115.5(3) . . ?
C17 N3 N4 109.5(3) . . ?
C18 N4 N3 117.2(4) . . ?
C18 N4 Mo2 127.0(3) . . ?
N3 N4 Mo2 115.7(3) . . ?
C7 O1 Mo1 119.2(3) . . ?
C10 O2 Mo1 137.3(3) . . ?
S1 O5 Mo1 119.8(2) . . ?
C17 O6 Mo2 120.9(3) . . ?
C20 O7 Mo2 136.2(3) . . ?
N2 Mo1 O5 76.05(15) . . ?
O1 Mo1 N2 72.06(13) . . ?
O1 Mo1 O5 79.86(14) . . ?
O2 Mo1 N2 82.07(14) . . ?
O2 Mo1 O1 150.86(15) . . ?
O2 Mo1 O5 81.11(16) . . ?
O3 Mo1 N2 92.35(16) . . ?
O3 Mo1 O1 95.14(16) . . ?
O3 Mo1 O2 99.17(18) . . ?
O3 Mo1 O4 105.1(2) . . ?
O3 Mo1 O5 168.27(16) . . ?
O4 Mo1 N2 159.87(18) . . ?
O4 Mo1 O1 95.99(15) . . ?
O4 Mo1 O2 104.52(16) . . ?
O4 Mo1 O5 86.08(18) . . ?
N4 Mo2 O1W 75.76(14) . . ?
O6 Mo2 N4 71.07(13) . . ?
O6 Mo2 O1W 79.77(15) . . ?
O7 Mo2 N4 82.72(14) . . ?
O7 Mo2 O6 150.08(15) . . ?
O7 Mo2 O1W 80.00(17) . . ?
O8 Mo2 N4 159.34(19) . . ?
O8 Mo2 O6 97.42(16) . . ?
O8 Mo2 O7 102.71(17) . . ?
O8 Mo2 O1W 85.48(19) . . ?
O9 Mo2 N4 93.37(17) . . ?
O9 Mo2 O6 96.72(18) . . ?
O9 Mo2 O7 99.04(19) . . ?
O9 Mo2 O8 105.2(2) . . ?
O9 Mo2 O1W 169.13(17) . . ?
C15 S1 C16 99.6(4) . . ?
O5 S1 C15 103.9(4) . . ?
O5 S1 C16 105.2(3) . . ?
O11 S2 C25 108.6(4) . . ?
O11 S2 C26 112.6(8) . . ?
O11 S2 C26' 92.3(10) . . ?
C25 S2 C26' 84.1(9) . . ?
C26 S2 C25 106.2(8) . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C26' H26D 109.5 . . ?
S2 C26' H26E 109.5 . . ?
S2 C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
H2WA O2W H2WB 117(7) . . ?
Mo2 O1W H1WA 121(4) . . ?
Mo2 O1W H1WB 135(5) . . ?
H1WA O1W H1WB 101(6) . . ?

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
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C7 N1 0.4(7) . . . . ?
C1 C2 C7 O1 -179.1(4) . . . . ?
C1 C6 C17 N3 179.9(4) . . . . ?
C1 C6 C17 O6 -0.5(6) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C2 C1 C6 C17 -177.4(4) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C7 N1 N2 -179.6(4) . . . . ?
C2 C7 O1 Mo1 174.6(3) . . . . ?
C3 C2 C7 N1 179.1(4) . . . . ?
C3 C2 C7 O1 -0.5(7) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C17 177.8(4) . . . . ?
C5 C6 C17 N3 2.2(7) . . . . ?
C5 C6 C17 O6 -178.2(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C1 C2 C7 178.3(4) . . . . ?
C6 C17 N3 N4 -178.8(4) . . . . ?
C6 C17 O6 Mo2 174.5(3) . . . . ?
C7 C2 C3 C4 -178.7(4) . . . . ?
C7 N1 N2 C8 -179.2(4) . . . . ?
C7 N1 N2 Mo1 4.5(5) . . . . ?
C8 C9 C10 C11 -179.0(5) . . . . ?
C8 C9 C10 O2 -0.2(8) . . . . ?
C8 C9 C14 C13 178.9(5) . . . . ?
C9 C8 N2 N1 177.3(5) . . . . ?
C9 C8 N2 Mo1 -7.0(8) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 O2 Mo1 14.6(8) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C11 C10 O2 Mo1 -166.6(4) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C13 C14 C9 -0.9(9) . . . . ?
C14 C9 C10 C11 -0.4(8) . . . . ?
C14 C9 C10 O2 178.4(5) . . . . ?
C17 N3 N4 C18 179.0(4) . . . . ?
C17 N3 N4 Mo2 2.7(5) . . . . ?
C18 C19 C20 C21 -175.0(5) . . . . ?
C18 C19 C20 O7 2.0(8) . . . . ?
C18 C19 C24 C23 175.4(5) . . . . ?
C19 C18 N4 N3 176.8(4) . . . . ?
C19 C18 N4 Mo2 -7.4(7) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C19 C20 O7 Mo2 15.3(8) . . . . ?
C20 C19 C24 C23 -1.4(8) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C21 C20 O7 Mo2 -167.7(4) . . . . ?
C21 C22 C23 C24 0.1(10) . . . . ?
C22 C23 C24 C19 0.5(9) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C24 C19 C20 O7 178.7(5) . . . . ?
N1 C7 O1 Mo1 -4.9(6) . . . . ?
N2 C8 C9 C10 -1.9(8) . . . . ?
N2 C8 C9 C14 179.6(5) . . . . ?
N3 C17 O6 Mo2 -5.8(6) . . . . ?
N4 C18 C19 C20 -4.1(8) . . . . ?
N4 C18 C19 C24 179.2(5) . . . . ?
O1 C7 N1 N2 -0.1(6) . . . . ?
O2 C10 C11 C12 -177.7(5) . . . . ?
O6 C17 N3 N4 1.6(6) . . . . ?
O7 C20 C21 C22 -178.2(5) . . . . ?
Mo1 O5 S1 C15 -142.0(4) . . . . ?
Mo1 O5 S1 C16 113.9(4) . . . . ?

_olex2_submission_original_sample_id 'complex 1'
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2232285'
loop_
_audit_author_name
_audit_author_address
'Geeta Hundal'
;Guru Nanak Dev University, Amritsar, Punjab
India
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 Mo2 N4 O12 S2'
_chemical_formula_sum            'C28 H30 Mo2 N4 O12 S2'
_chemical_formula_weight         870.56
_chemical_absolute_configuration ?
_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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2043(3)
_cell_length_b                   7.9921(2)
_cell_length_c                   17.2958(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.844(2)
_cell_angle_gamma                90
_cell_volume                     1686.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15767
_cell_measurement_theta_min      2.7960
_cell_measurement_theta_max      25.9590
_cell_measurement_temperature    290(2)
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_min  0.88780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       square
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       ?
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_detector_area_resol_mean 10.0000
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5173
_reflns_number_total             5951
_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_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 2022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.054
_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)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mo02-O12 \\sim Mo02-O12A
 with sigma of 0.02
 S2-O12 \\sim S2A-O12A
 with sigma of 0.02
 O12-C27 \\sim O12A-C27A
 with sigma of 0.04
 S2-C28 \\sim S2A-C28A
 with sigma of 0.02
 S2-C27 \\sim S2A-C27A
 with sigma of 0.02
 O12-C28 \\sim O12A-C28A
 with sigma of 0.04
 C28-C27 \\sim C28A-C27A
 with sigma of 0.04
 Mo02-S2 \\sim Mo02-S2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27A)
Uanis(C27) = Uanis(C28A)
4. Rigid body (RIGU) restrains
 S2, O12, C28, C27, O12A, S2A, C27A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O12A)=Sof(S2A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(S2)=Sof(O12)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C17(H17), C19(H19), C20(H20), C21(H21)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F),
 C28A(H28D,H28E,H28F)
;
_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
C1 C 0.3592(6) 0.3997(11) 0.4076(4) 0.0372(19) Uani 1 1 d . . . . .
H1 H 0.290519 0.449418 0.403396 0.045 Uiso 1 1 calc R U . . .
C2 C 0.4246(6) 0.3906(10) 0.3442(4) 0.0357(18) Uani 1 1 d . . . . .
C3 C 0.5291(7) 0.3205(12) 0.3508(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.574835 0.317359 0.308319 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5637(7) 0.2566(12) 0.4201(5) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.632872 0.208298 0.423998 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4983(7) 0.2621(11) 0.4846(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.523208 0.217703 0.531354 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3947(6) 0.3350(11) 0.4788(4) 0.0385(18) Uani 1 1 d . . . . .
C7 C 0.3265(7) 0.3489(11) 0.5491(5) 0.0389(19) Uani 1 1 d . . . . .
C8 C 0.3095(7) 0.2403(12) 0.7342(5) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.371952 0.174048 0.738028 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2461(7) 0.2668(12) 0.8039(5) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.2896(8) 0.2132(13) 0.8752(5) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.356901 0.158549 0.876640 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2358(9) 0.2392(15) 0.9422(6) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.265617 0.201829 0.988835 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1363(8) 0.3215(13) 0.9406(5) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.100204 0.340734 0.986680 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0892(7) 0.3761(11) 0.8717(5) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.1443(7) 0.3473(10) 0.8024(5) 0.0393(19) Uani 1 1 d . . . . .
C15 C -0.0611(8) 0.4997(16) 0.9339(5) 0.073(3) Uani 1 1 d . . . . .
H15A H -0.131160 0.548618 0.921956 0.110 Uiso 1 1 calc R U . . .
H15B H -0.018296 0.576729 0.964429 0.110 Uiso 1 1 calc R U . . .
H15C H -0.071353 0.398109 0.962552 0.110 Uiso 1 1 calc R U . . .
C16 C 0.3858(6) 0.4531(11) 0.2677(4) 0.0395(19) Uani 1 1 d . . . . .
C17 C 0.4505(7) 0.5161(10) 0.0818(4) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.522006 0.475955 0.083674 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4727(8) 0.5526(14) -0.0575(5) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.541640 0.503616 -0.052720 0.068 Uiso 1 1 calc R U . . .
C20 C 0.4353(9) 0.6060(15) -0.1283(5) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.479167 0.592402 -0.171399 0.078 Uiso 1 1 calc R U . . .
C21 C 0.3324(9) 0.6805(14) -0.1369(5) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.308545 0.715650 -0.185578 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2654(8) 0.7027(12) -0.0736(5) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.1209(9) 0.8288(16) -0.1479(5) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.117389 0.737720 -0.183975 0.108 Uiso 1 1 calc R U . . .
H24B H 0.167116 0.915379 -0.167799 0.108 Uiso 1 1 calc R U . . .
H24C H 0.048555 0.872589 -0.140272 0.108 Uiso 1 1 calc R U . . .
C25 C 0.1478(8) -0.0449(15) 0.5412(6) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.100631 -0.030267 0.496821 0.107 Uiso 1 1 calc R U . . .
H25B H 0.155132 -0.162054 0.552418 0.107 Uiso 1 1 calc R U . . .
H25C H 0.218636 0.001458 0.530736 0.107 Uiso 1 1 calc R U . . .
C26 C -0.0413(8) -0.0297(18) 0.6161(7) 0.085(3) Uani 1 1 d . . . . .
H26A H -0.086868 0.019819 0.654722 0.127 Uiso 1 1 calc R U . . .
H26B H -0.036458 -0.148103 0.624757 0.127 Uiso 1 1 calc R U . . .
H26C H -0.072593 -0.008999 0.565782 0.127 Uiso 1 1 calc R U . . .
N1 N 0.3577(5) 0.2686(10) 0.6092(4) 0.0444(17) Uani 1 1 d . . . . .
N2 N 0.2850(5) 0.3011(10) 0.6695(4) 0.0428(18) Uani 1 1 d . . . . .
N3 N 0.4539(5) 0.4648(11) 0.2109(3) 0.0441(16) Uani 1 1 d . . . . .
N4 N 0.3971(5) 0.5187(9) 0.1445(4) 0.0445(19) Uani 1 1 d . . . . .
O1 O 0.2382(4) 0.4425(7) 0.5434(3) 0.0401(14) Uani 1 1 d . . . . .
O2 O 0.0944(4) 0.3998(8) 0.7361(3) 0.0454(15) Uani 1 1 d . . . . .
O3 O -0.0057(5) 0.4638(9) 0.8644(3) 0.0525(15) Uani 1 1 d . . . . .
O4 O 0.0360(4) 0.5653(8) 0.5942(3) 0.0487(14) Uani 1 1 d . . . . .
O5 O 0.2215(5) 0.6441(8) 0.6733(3) 0.0533(17) Uani 1 1 d . . . . .
O6 O 0.0753(5) 0.2383(9) 0.5937(4) 0.0585(17) Uani 1 1 d . . . . .
O7 O 0.2809(4) 0.4921(9) 0.2626(3) 0.0474(14) Uani 1 1 d . . . . .
O8 O 0.2355(5) 0.6672(9) 0.0598(3) 0.0520(16) Uani 1 1 d . . . . .
O9 O 0.1651(5) 0.7702(9) -0.0753(3) 0.0569(17) Uani 1 1 d . . . . .
O10 O 0.0977(5) 0.6301(10) 0.1933(4) 0.070(2) Uani 1 1 d . . . . .
O11 O 0.1889(6) 0.3630(10) 0.1274(4) 0.069(2) Uani 1 1 d . . . . .
S1 S 0.0906(2) 0.0589(4) 0.62191(14) 0.0588(6) Uani 1 1 d . . . . .
Mo01 Mo 0.14710(5) 0.47824(9) 0.63939(4) 0.03530(19) Uani 1 1 d . . . . .
Mo02 Mo 0.21703(6) 0.56068(10) 0.15822(4) 0.0460(2) Uani 1 1 d D . . . .
C18 C 0.4071(7) 0.5717(12) 0.0081(4) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.3032(7) 0.6467(11) 0.0004(5) 0.043(2) Uani 1 1 d . . . . .
S2 S 0.2502(4) 0.8613(5) 0.2837(2) 0.0655(15) Uani 0.682(8) 1 d D . P A 1
O12 O 0.284(3) 0.818(4) 0.198(2) 0.068(10) Uani 0.682(8) 1 d D . P A 1
C28 C 0.186(2) 1.067(3) 0.2661(14) 0.076(6) Uani 0.682(8) 1 d D . P A 1
H28A H 0.239090 1.141977 0.244420 0.114 Uiso 0.682(8) 1 calc R U P A 1
H28B H 0.160517 1.112198 0.313980 0.114 Uiso 0.682(8) 1 calc R U P A 1
H28C H 0.125473 1.054634 0.230570 0.114 Uiso 0.682(8) 1 calc R U P A 1
C27 C 0.369(4) 0.927(6) 0.3259(19) 0.112(8) Uani 0.682(8) 1 d D . P A 1
H27A H 0.421648 0.838461 0.325081 0.169 Uiso 0.682(8) 1 calc R U P A 1
H27B H 0.355302 0.958866 0.378510 0.169 Uiso 0.682(8) 1 calc R U P A 1
H27C H 0.396365 1.021909 0.298144 0.169 Uiso 0.682(8) 1 calc R U P A 1
O12A O 0.304(6) 0.798(7) 0.204(4) 0.064(15) Uani 0.318(8) 1 d D . P A 2
S2A S 0.3065(6) 0.9710(13) 0.2481(4) 0.060(3) Uani 0.318(8) 1 d D . P A 2
C27A C 0.180(4) 0.997(6) 0.284(3) 0.076(6) Uani 0.318(8) 1 d D . P A 2
H27D H 0.126029 0.984780 0.243361 0.114 Uiso 0.318(8) 1 calc R U P A 2
H27E H 0.173742 1.106846 0.306313 0.114 Uiso 0.318(8) 1 calc R U P A 2
H27F H 0.166876 0.914504 0.323349 0.114 Uiso 0.318(8) 1 calc R U P A 2
C28A C 0.375(8) 0.900(14) 0.339(3) 0.112(8) Uani 0.318(8) 1 d D . P A 2
H28D H 0.331365 0.813860 0.362568 0.169 Uiso 0.318(8) 1 calc R U P A 2
H28E H 0.382368 0.992330 0.374029 0.169 Uiso 0.318(8) 1 calc R U P A 2
H28F H 0.445967 0.855660 0.327641 0.169 Uiso 0.318(8) 1 calc R U P A 2


_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
C1 H1 0.9300 . ?
C1 C2 1.369(10) . ?
C1 C6 1.399(11) . ?
C2 C3 1.396(11) . ?
C2 C16 1.486(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(11) . ?
C6 C7 1.488(11) . ?
C7 N1 1.275(10) . ?
C7 O1 1.314(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.456(12) . ?
C8 N2 1.252(10) . ?
C9 C10 1.404(12) . ?
C9 C14 1.400(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(12) . ?
C13 C14 1.402(11) . ?
C13 O3 1.358(11) . ?
C14 O2 1.356(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 O3 1.418(10) . ?
C16 N3 1.299(9) . ?
C16 O7 1.319(9) . ?
C17 H17 0.9300 . ?
C17 N4 1.273(9) . ?
C17 C18 1.444(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(13) . ?
C19 C18 1.407(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(13) . ?
C22 O9 1.338(12) . ?
C22 C23 1.426(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 O9 1.438(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 S1 1.776(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 S1 1.760(11) . ?
N1 N2 1.404(9) . ?
N2 Mo01 2.254(7) . ?
N3 N4 1.401(9) . ?
N4 Mo02 2.239(6) . ?
O1 Mo01 2.032(5) . ?
O2 Mo01 1.906(5) . ?
O4 Mo01 1.704(5) . ?
O5 Mo01 1.705(6) . ?
O6 S1 1.525(7) . ?
O6 Mo01 2.247(7) . ?
O7 Mo02 2.031(5) . ?
O8 Mo02 1.920(6) . ?
O8 C23 1.337(9) . ?
O10 Mo02 1.680(6) . ?
O11 Mo02 1.701(7) . ?
Mo02 O12 2.313(13) . ?
Mo02 O12A 2.31(2) . ?
C18 C23 1.407(12) . ?
S2 O12 1.58(2) . ?
S2 C28 1.846(19) . ?
S2 C27 1.69(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O12A S2A 1.58(2) . ?
S2A C27A 1.69(4) . ?
S2A C28A 1.86(3) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 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
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.7(7) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 C16 121.0(7) . . ?
C3 C2 C16 119.2(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(8) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(8) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 121.5(7) . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 C7 119.4(7) . . ?
N1 C7 C6 117.6(7) . . ?
N1 C7 O1 125.7(7) . . ?
O1 C7 C6 116.7(7) . . ?
C9 C8 H8 118.0 . . ?
N2 C8 H8 118.0 . . ?
N2 C8 C9 124.1(8) . . ?
C10 C9 C8 119.0(8) . . ?
C14 C9 C8 122.3(8) . . ?
C14 C9 C10 118.8(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(10) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(9) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(8) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.1(9) . . ?
O3 C13 C12 125.8(8) . . ?
O3 C13 C14 115.1(7) . . ?
C9 C14 C13 119.7(8) . . ?
O2 C14 C9 123.0(7) . . ?
O2 C14 C13 117.2(7) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
N3 C16 C2 119.8(7) . . ?
N3 C16 O7 124.4(7) . . ?
O7 C16 C2 115.8(7) . . ?
N4 C17 H17 117.9 . . ?
N4 C17 C18 124.1(7) . . ?
C18 C17 H17 117.9 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.1(9) . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(9) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(9) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 118.8(9) . . ?
O9 C22 C21 125.8(9) . . ?
O9 C22 C23 115.4(8) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
C7 N1 N2 109.1(7) . . ?
C8 N2 N1 116.6(7) . . ?
C8 N2 Mo01 128.2(6) . . ?
N1 N2 Mo01 115.0(5) . . ?
C16 N3 N4 109.1(6) . . ?
C17 N4 N3 116.1(6) . . ?
C17 N4 Mo02 127.5(6) . . ?
N3 N4 Mo02 115.7(4) . . ?
C7 O1 Mo01 118.4(5) . . ?
C14 O2 Mo01 133.6(5) . . ?
C13 O3 C15 116.2(7) . . ?
S1 O6 Mo01 130.1(4) . . ?
C16 O7 Mo02 118.8(5) . . ?
C23 O8 Mo02 135.1(6) . . ?
C22 O9 C24 118.8(7) . . ?
C26 S1 C25 97.9(6) . . ?
O6 S1 C25 103.6(5) . . ?
O6 S1 C26 104.6(6) . . ?
O1 Mo01 N2 71.6(2) . . ?
O1 Mo01 O6 78.9(2) . . ?
O2 Mo01 N2 81.4(2) . . ?
O2 Mo01 O1 150.0(2) . . ?
O2 Mo01 O6 83.9(2) . . ?
O4 Mo01 N2 161.6(3) . . ?
O4 Mo01 O1 97.1(2) . . ?
O4 Mo01 O2 105.1(2) . . ?
O4 Mo01 O5 104.8(3) . . ?
O4 Mo01 O6 83.3(3) . . ?
O5 Mo01 N2 91.0(3) . . ?
O5 Mo01 O1 95.5(3) . . ?
O5 Mo01 O2 98.0(3) . . ?
O5 Mo01 O6 170.7(3) . . ?
O6 Mo01 N2 80.3(2) . . ?
N4 Mo02 O12 79.7(8) . . ?
N4 Mo02 O12A 73.2(17) . . ?
O7 Mo02 N4 71.9(2) . . ?
O7 Mo02 O12 81.1(12) . . ?
O7 Mo02 O12A 75(2) . . ?
O8 Mo02 N4 81.0(2) . . ?
O8 Mo02 O7 149.3(2) . . ?
O8 Mo02 O12 79.9(10) . . ?
O8 Mo02 O12A 83.2(19) . . ?
O10 Mo02 N4 160.9(3) . . ?
O10 Mo02 O7 95.2(3) . . ?
O10 Mo02 O8 106.7(3) . . ?
O10 Mo02 O11 104.3(4) . . ?
O10 Mo02 O12 84.5(8) . . ?
O10 Mo02 O12A 90.1(15) . . ?
O11 Mo02 N4 91.2(3) . . ?
O11 Mo02 O7 95.8(3) . . ?
O11 Mo02 O8 99.2(3) . . ?
O11 Mo02 O12 171.0(9) . . ?
O11 Mo02 O12A 164(2) . . ?
C19 C18 C17 118.2(8) . . ?
C23 C18 C17 122.2(7) . . ?
C23 C18 C19 119.5(8) . . ?
O8 C23 C22 117.1(8) . . ?
O8 C23 C18 123.0(7) . . ?
C18 C23 C22 119.8(8) . . ?
O12 S2 C28 99.0(16) . . ?
O12 S2 C27 103.9(18) . . ?
C27 S2 C28 98.7(17) . . ?
S2 O12 Mo02 112.2(13) . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2A O12A Mo02 153(3) . . ?
O12A S2A C27A 106(2) . . ?
O12A S2A C28A 98(3) . . ?
C27A S2A C28A 97(3) . . ?
S2A C27A H27D 109.5 . . ?
S2A C27A H27E 109.5 . . ?
S2A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
S2A C28A H28D 109.5 . . ?
S2A C28A H28E 109.5 . . ?
S2A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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
C1 C2 C3 C4 2.2(13) . . . . ?
C1 C2 C16 N3 170.4(8) . . . . ?
C1 C2 C16 O7 -10.2(12) . . . . ?
C1 C6 C7 N1 171.2(8) . . . . ?
C1 C6 C7 O1 -8.2(12) . . . . ?
C2 C1 C6 C5 0.6(13) . . . . ?
C2 C1 C6 C7 177.8(8) . . . . ?
C2 C3 C4 C5 -1.1(14) . . . . ?
C2 C16 N3 N4 177.2(7) . . . . ?
C2 C16 O7 Mo02 -175.1(6) . . . . ?
C3 C2 C16 N3 -10.1(12) . . . . ?
C3 C2 C16 O7 169.3(8) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
C4 C5 C6 C1 0.4(13) . . . . ?
C4 C5 C6 C7 -176.9(8) . . . . ?
C5 C6 C7 N1 -11.6(12) . . . . ?
C5 C6 C7 O1 169.1(8) . . . . ?
C6 C1 C2 C3 -1.9(12) . . . . ?
C6 C1 C2 C16 177.6(8) . . . . ?
C6 C7 N1 N2 178.4(7) . . . . ?
C6 C7 O1 Mo01 -176.1(5) . . . . ?
C7 N1 N2 C8 -175.0(8) . . . . ?
C7 N1 N2 Mo01 -0.7(9) . . . . ?
C8 C9 C10 C11 178.0(10) . . . . ?
C8 C9 C14 C13 -177.1(8) . . . . ?
C8 C9 C14 O2 3.1(13) . . . . ?
C9 C8 N2 N1 177.4(8) . . . . ?
C9 C8 N2 Mo01 4.0(13) . . . . ?
C9 C10 C11 C12 -0.6(16) . . . . ?
C9 C14 O2 Mo01 -31.1(12) . . . . ?
C10 C9 C14 C13 1.5(13) . . . . ?
C10 C9 C14 O2 -178.3(8) . . . . ?
C10 C11 C12 C13 1.0(16) . . . . ?
C11 C12 C13 C14 -0.2(14) . . . . ?
C11 C12 C13 O3 -177.2(9) . . . . ?
C12 C13 C14 C9 -1.0(12) . . . . ?
C12 C13 C14 O2 178.7(8) . . . . ?
C12 C13 O3 C15 -0.8(13) . . . . ?
C13 C14 O2 Mo01 149.2(6) . . . . ?
C14 C9 C10 C11 -0.6(14) . . . . ?
C14 C13 O3 C15 -177.9(8) . . . . ?
C16 C2 C3 C4 -177.4(8) . . . . ?
C16 N3 N4 C17 -171.6(8) . . . . ?
C16 N3 N4 Mo02 -0.7(9) . . . . ?
C17 C18 C23 C22 178.6(8) . . . . ?
C17 C18 C23 O8 -2.3(13) . . . . ?
C19 C20 C21 C22 0.1(16) . . . . ?
C19 C18 C23 C22 -0.1(13) . . . . ?
C19 C18 C23 O8 179.1(9) . . . . ?
C20 C19 C18 C17 -179.0(9) . . . . ?
C20 C19 C18 C23 -0.3(15) . . . . ?
C20 C21 C22 O9 -179.0(10) . . . . ?
C20 C21 C22 C23 -0.5(14) . . . . ?
C21 C22 O9 C24 -1.1(14) . . . . ?
C21 C22 C23 O8 -178.7(8) . . . . ?
C21 C22 C23 C18 0.5(13) . . . . ?
N1 C7 O1 Mo01 4.6(11) . . . . ?
N2 C8 C9 C10 -170.8(9) . . . . ?
N2 C8 C9 C14 7.8(14) . . . . ?
N3 C16 O7 Mo02 4.3(12) . . . . ?
N4 C17 C18 C19 -176.2(9) . . . . ?
N4 C17 C18 C23 5.1(14) . . . . ?
O1 C7 N1 N2 -2.3(12) . . . . ?
O3 C13 C14 C9 176.3(8) . . . . ?
O3 C13 C14 O2 -4.0(11) . . . . ?
O7 C16 N3 N4 -2.2(12) . . . . ?
O9 C22 C23 O8 -0.1(12) . . . . ?
O9 C22 C23 C18 179.2(8) . . . . ?
Mo01 O6 S1 C25 -119.6(5) . . . . ?
Mo01 O6 S1 C26 138.3(6) . . . . ?
Mo02 O8 C23 C22 155.5(7) . . . . ?
Mo02 O8 C23 C18 -23.7(13) . . . . ?
Mo02 O12A S2A C27A 4(13) . . . . ?
Mo02 O12A S2A C28A 104(13) . . . . ?
C18 C17 N4 N3 -178.0(8) . . . . ?
C18 C17 N4 Mo02 12.3(12) . . . . ?
C18 C19 C20 C21 0.3(17) . . . . ?
C23 C22 O9 C24 -179.6(8) . . . . ?
C28 S2 O12 Mo02 -126(2) . . . . ?
C27 S2 O12 Mo02 133(3) . . . . ?

_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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2232286'
loop_
_audit_author_name
_audit_author_address
'Geeta Hundal'
;Guru Nanak Dev University, Amritsar, Punjab
India
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H54 Mo2 N4 O10 S, 2(C2 H6 O S)'
_chemical_formula_sum            'C44 H66 Mo2 N4 O12 S3'
_chemical_formula_weight         1131.06
_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'
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.8430(4)
_cell_length_b                   12.0101(2)
_cell_length_c                   47.2649(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.355(2)
_cell_angle_gamma                90
_cell_volume                     10678.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46770
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.0190
_cell_measurement_theta_min      2.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            76893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
'One t-butyl group showed a rotational disorder which was resolved.'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8348
_reflns_number_total             11331
_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       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11331
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+38.1394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36 \\sim C35-C361 \\sim C35-C37 \\sim C35-C371 \\sim C35-C38 \\sim
C35-C381
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C361) = Uanis(C37) = Uanis(C371) = Uanis(C38) = Uanis(C381)
4. Others
 Sof(C361)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C371)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C381)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
5.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C361(H36D,H36E,H36F), C371(H37D,H37E,H37F), C381(H38D,
 H38E,H38F), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C24(H24),
 C28(H28), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.2938(2) 0.4138(3) 0.73123(7) 0.0351(8) Uani 1 1 d . . . . .
H1 H 0.339864 0.430368 0.738066 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2767(2) 0.4109(3) 0.70214(7) 0.0340(8) Uani 1 1 d . . . . .
C3 C 0.2080(2) 0.3855(3) 0.69213(8) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.196486 0.385434 0.672721 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1567(2) 0.3604(4) 0.71062(8) 0.0448(10) Uani 1 1 d . . . . .
H4 H 0.111055 0.341570 0.703718 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1730(2) 0.3633(3) 0.73939(8) 0.0419(9) Uani 1 1 d . . . . .
H5 H 0.138191 0.346161 0.751859 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2411(2) 0.3916(3) 0.74999(7) 0.0335(8) Uani 1 1 d . . . . .
C7 C 0.2570(2) 0.3964(3) 0.78089(7) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.1943(2) 0.3466(3) 0.84499(8) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.152295 0.310461 0.839136 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2094(2) 0.3609(3) 0.87507(7) 0.0362(8) Uani 1 1 d . . . . .
C10 C 0.2672(2) 0.4235(3) 0.88612(8) 0.0388(9) Uani 1 1 d . . . . .
C11 C 0.2772(2) 0.4386(3) 0.91568(8) 0.0455(10) Uani 1 1 d . . . . .
C12 C 0.2279(2) 0.3906(4) 0.93242(8) 0.0466(10) Uani 1 1 d . . . . .
H12 H 0.234539 0.399801 0.951933 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1690(2) 0.3294(3) 0.92224(8) 0.0414(9) Uani 1 1 d . . . . .
C14 C 0.1611(2) 0.3151(3) 0.89324(8) 0.0395(9) Uani 1 1 d . . . . .
H14 H 0.122719 0.274040 0.885595 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3403(3) 0.5068(5) 0.92843(9) 0.0623(13) Uani 1 1 d . . . . .
C16 C 0.4098(3) 0.4594(6) 0.91932(13) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.409512 0.458724 0.899008 0.138 Uiso 1 1 calc R U . . .
H16B H 0.448473 0.504679 0.926811 0.138 Uiso 1 1 calc R U . . .
H16C H 0.415504 0.384805 0.926380 0.138 Uiso 1 1 calc R U . . .
C17 C 0.3327(4) 0.6280(5) 0.91870(14) 0.101(2) Uani 1 1 d . . . . .
H17A H 0.288491 0.657593 0.924534 0.152 Uiso 1 1 calc R U . . .
H17B H 0.371371 0.671093 0.927048 0.152 Uiso 1 1 calc R U . . .
H17C H 0.333331 0.631399 0.898426 0.152 Uiso 1 1 calc R U . . .
C18 C 0.3430(4) 0.5063(7) 0.96069(11) 0.113(3) Uani 1 1 d . . . . .
H18A H 0.299443 0.536071 0.967060 0.170 Uiso 1 1 calc R U . . .
H18B H 0.349200 0.431401 0.967457 0.170 Uiso 1 1 calc R U . . .
H18C H 0.382169 0.551275 0.967888 0.170 Uiso 1 1 calc R U . . .
C19 C 0.1164(2) 0.2842(4) 0.94289(9) 0.0505(11) Uani 1 1 d . . . . .
C20 C 0.0908(3) 0.3803(5) 0.96075(12) 0.0880(19) Uani 1 1 d . . . . .
H20A H 0.068047 0.435274 0.948569 0.132 Uiso 1 1 calc R U . . .
H20B H 0.057591 0.352963 0.973728 0.132 Uiso 1 1 calc R U . . .
H20C H 0.130702 0.413341 0.971179 0.132 Uiso 1 1 calc R U . . .
C21 C 0.0511(3) 0.2334(5) 0.92774(11) 0.0850(19) Uani 1 1 d . . . . .
H21A H 0.028384 0.287868 0.915437 0.128 Uiso 1 1 calc R U . . .
H21B H 0.064970 0.170603 0.916757 0.128 Uiso 1 1 calc R U . . .
H21C H 0.018708 0.209430 0.941441 0.128 Uiso 1 1 calc R U . . .
C22 C 0.1519(4) 0.1989(6) 0.96209(15) 0.113(3) Uani 1 1 d . . . . .
H22A H 0.193256 0.230994 0.971709 0.170 Uiso 1 1 calc R U . . .
H22B H 0.119398 0.174990 0.975779 0.170 Uiso 1 1 calc R U . . .
H22C H 0.165660 0.136162 0.951094 0.170 Uiso 1 1 calc R U . . .
C23 C 0.3315(2) 0.4355(3) 0.68187(8) 0.0354(8) Uani 1 1 d . . . . .
C24 C 0.3565(2) 0.5342(3) 0.61668(8) 0.0408(9) Uani 1 1 d . . . . .
H24 H 0.309442 0.550694 0.611312 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4098(2) 0.5637(3) 0.59741(7) 0.0385(9) Uani 1 1 d . . . . .
C26 C 0.4825(2) 0.5480(3) 0.60326(7) 0.0347(8) Uani 1 1 d . . . . .
C27 C 0.5318(2) 0.5779(3) 0.58314(7) 0.0357(8) Uani 1 1 d . . . . .
C28 C 0.5042(2) 0.6248(4) 0.55809(8) 0.0446(10) Uani 1 1 d . . . . .
H28 H 0.535903 0.645353 0.544680 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4320(2) 0.6432(4) 0.55163(8) 0.0479(10) Uani 1 1 d . . . . .
C30 C 0.3858(2) 0.6119(4) 0.57150(8) 0.0453(10) Uani 1 1 d . . . . .
H30 H 0.337267 0.622871 0.567744 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6118(2) 0.5591(3) 0.58870(8) 0.0420(9) Uani 1 1 d . . . . .
C32 C 0.6388(3) 0.6241(5) 0.61512(10) 0.0663(14) Uani 1 1 d . . . . .
H32A H 0.629325 0.702026 0.612321 0.099 Uiso 1 1 calc R U . . .
H32B H 0.614903 0.598244 0.631264 0.099 Uiso 1 1 calc R U . . .
H32C H 0.689060 0.612830 0.618320 0.099 Uiso 1 1 calc R U . . .
C33 C 0.6261(3) 0.4349(4) 0.59255(13) 0.0703(15) Uani 1 1 d . . . . .
H33A H 0.600129 0.407321 0.607948 0.105 Uiso 1 1 calc R U . . .
H33B H 0.611228 0.396134 0.575457 0.105 Uiso 1 1 calc R U . . .
H33C H 0.676060 0.423113 0.596651 0.105 Uiso 1 1 calc R U . . .
C34 C 0.6541(2) 0.5991(5) 0.56407(10) 0.0665(14) Uani 1 1 d . . . . .
H34A H 0.646126 0.677257 0.561129 0.100 Uiso 1 1 calc R U . . .
H34B H 0.703827 0.585998 0.568395 0.100 Uiso 1 1 calc R U . . .
H34C H 0.638994 0.559020 0.547201 0.100 Uiso 1 1 calc R U . . .
C35 C 0.4058(3) 0.6976(5) 0.52354(10) 0.0727(16) Uani 1 1 d D . . . .
C36 C 0.3296(6) 0.7285(14) 0.5212(2) 0.114(2) Uani 0.569(6) 1 d D . P A 1
H36A H 0.318643 0.773031 0.537282 0.170 Uiso 0.569(6) 1 calc R U P A 1
H36B H 0.319609 0.770264 0.504146 0.170 Uiso 0.569(6) 1 calc R U P A 1
H36C H 0.301021 0.662238 0.520797 0.170 Uiso 0.569(6) 1 calc R U P A 1
C37 C 0.4482(7) 0.8079(11) 0.5208(2) 0.114(2) Uani 0.569(6) 1 d D . P A 1
H37A H 0.498233 0.792139 0.522153 0.170 Uiso 0.569(6) 1 calc R U P A 1
H37B H 0.435625 0.841722 0.502789 0.170 Uiso 0.569(6) 1 calc R U P A 1
H37C H 0.436871 0.857811 0.535730 0.170 Uiso 0.569(6) 1 calc R U P A 1
C38 C 0.4313(7) 0.6261(11) 0.4993(2) 0.114(2) Uani 0.569(6) 1 d D . P A 1
H38A H 0.480995 0.610361 0.502636 0.170 Uiso 0.569(6) 1 calc R U P A 1
H38B H 0.405055 0.557485 0.498387 0.170 Uiso 0.569(6) 1 calc R U P A 1
H38C H 0.423643 0.665511 0.481735 0.170 Uiso 0.569(6) 1 calc R U P A 1
C361 C 0.4589(8) 0.7287(19) 0.5031(3) 0.114(2) Uani 0.431(6) 1 d D . P A 2
H36D H 0.435139 0.761631 0.486597 0.170 Uiso 0.431(6) 1 calc R U P A 2
H36E H 0.491853 0.781343 0.511701 0.170 Uiso 0.431(6) 1 calc R U P A 2
H36F H 0.484147 0.663463 0.497612 0.170 Uiso 0.431(6) 1 calc R U P A 2
C371 C 0.3526(9) 0.6143(14) 0.5084(3) 0.114(2) Uani 0.431(6) 1 d D . P A 2
H37D H 0.317432 0.592608 0.521270 0.170 Uiso 0.431(6) 1 calc R U P A 2
H37E H 0.329642 0.649424 0.492092 0.170 Uiso 0.431(6) 1 calc R U P A 2
H37F H 0.377834 0.549561 0.502615 0.170 Uiso 0.431(6) 1 calc R U P A 2
C381 C 0.3540(10) 0.7934(14) 0.5304(3) 0.114(2) Uani 0.431(6) 1 d D . P A 2
H38D H 0.321216 0.767462 0.543738 0.170 Uiso 0.431(6) 1 calc R U P A 2
H38E H 0.380608 0.855107 0.538384 0.170 Uiso 0.431(6) 1 calc R U P A 2
H38F H 0.328185 0.816636 0.513301 0.170 Uiso 0.431(6) 1 calc R U P A 2
C39 C 0.2224(4) 0.7722(6) 0.79160(14) 0.098(2) Uani 1 1 d . . . . .
H39A H 0.236940 0.838525 0.782208 0.147 Uiso 1 1 calc R U . . .
H39B H 0.198813 0.723179 0.778030 0.147 Uiso 1 1 calc R U . . .
H39C H 0.190322 0.791534 0.805885 0.147 Uiso 1 1 calc R U . . .
C40 C 0.3156(4) 0.7989(5) 0.83615(15) 0.097(2) Uani 1 1 d . . . . .
H40A H 0.334942 0.866618 0.829033 0.145 Uiso 1 1 calc R U . . .
H40B H 0.272153 0.814892 0.844972 0.145 Uiso 1 1 calc R U . . .
H40C H 0.349126 0.766326 0.849828 0.145 Uiso 1 1 calc R U . . .
C41 C 0.4890(3) 0.7009(5) 0.78225(10) 0.0755(16) Uani 1 1 d . . . . .
H41A H 0.470762 0.669572 0.799036 0.113 Uiso 1 1 calc R U . . .
H41B H 0.539475 0.689544 0.782570 0.113 Uiso 1 1 calc R U . . .
H41C H 0.478971 0.779295 0.781562 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4885(3) 0.5031(5) 0.75610(12) 0.0759(15) Uani 1 1 d . . . . .
H42A H 0.469240 0.464949 0.771772 0.114 Uiso 1 1 calc R U . . .
H42B H 0.479345 0.460362 0.739105 0.114 Uiso 1 1 calc R U . . .
H42C H 0.538876 0.511987 0.759643 0.114 Uiso 1 1 calc R U . . .
C43 C 0.4184(4) 0.9287(6) 0.67136(16) 0.107(2) Uani 1 1 d . . . . .
H43A H 0.427437 1.006172 0.668166 0.160 Uiso 1 1 calc R U . . .
H43B H 0.389126 0.920823 0.687204 0.160 Uiso 1 1 calc R U . . .
H43C H 0.462591 0.890454 0.675291 0.160 Uiso 1 1 calc R U . . .
C44 C 0.4477(5) 0.8685(7) 0.61986(18) 0.134(3) Uani 1 1 d . . . . .
H44A H 0.459528 0.943172 0.614645 0.202 Uiso 1 1 calc R U . . .
H44B H 0.487482 0.835452 0.630368 0.202 Uiso 1 1 calc R U . . .
H44C H 0.436498 0.825496 0.603063 0.202 Uiso 1 1 calc R U . . .
N1 N 0.20859(17) 0.3675(3) 0.79773(6) 0.0388(7) Uani 1 1 d . . . . .
N2 N 0.23461(17) 0.3803(3) 0.82570(6) 0.0368(7) Uani 1 1 d . . . . .
N3 N 0.31019(16) 0.4682(3) 0.65663(6) 0.0391(7) Uani 1 1 d . . . . .
N4 N 0.36937(16) 0.4868(3) 0.64067(6) 0.0361(7) Uani 1 1 d . . . . .
O1 O 0.32156(14) 0.4327(2) 0.78980(5) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.31243(16) 0.4731(3) 0.86906(5) 0.0500(8) Uani 1 1 d . . . . .
O3 O 0.38520(17) 0.3281(3) 0.83701(6) 0.0575(8) Uani 1 1 d . . . . .
O4 O 0.41034(16) 0.5465(3) 0.82966(7) 0.0569(8) Uani 1 1 d . . . . .
O5 O 0.26853(16) 0.6027(2) 0.82157(7) 0.0529(7) Uani 1 1 d . . . . .
O6 O 0.39824(13) 0.4232(2) 0.69058(5) 0.0404(6) Uani 1 1 d . . . . .
O7 O 0.50719(13) 0.5053(3) 0.62814(5) 0.0445(7) Uani 1 1 d . . . . .
O8 O 0.46864(16) 0.3057(2) 0.65125(6) 0.0531(7) Uani 1 1 d . . . . .
O9 O 0.46071(19) 0.6220(3) 0.67373(7) 0.0525(8) Uani 1 1 d . . . . .
H9A H 0.432(3) 0.660(4) 0.6654(11) 0.063 Uiso 1 1 d . U . . .
H9B H 0.467(3) 0.644(4) 0.6881(11) 0.063 Uiso 1 1 d . U . . .
O10 O 0.54467(14) 0.4453(2) 0.68597(6) 0.0445(7) Uani 1 1 d . . . . .
O11 O 0.4805(2) 0.6907(3) 0.72721(8) 0.0882(12) Uani 1 1 d . . . . .
O12 O 0.36183(19) 0.7512(3) 0.64730(7) 0.0672(9) Uani 1 1 d . . . . .
Mo1 Mo 0.34367(2) 0.45084(3) 0.83156(2) 0.03885(11) Uani 1 1 d . . . . .
Mo2 Mo 0.47369(2) 0.43999(3) 0.66208(2) 0.03387(10) Uani 1 1 d . . . . .
S1 S 0.29832(7) 0.70427(11) 0.80770(3) 0.0647(4) Uani 1 1 d . . . . .
S2 S 0.44814(7) 0.63539(12) 0.75200(3) 0.0656(3) Uani 1 1 d . . . . .
S3 S 0.37410(8) 0.87080(11) 0.64085(3) 0.0695(4) 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
C1 H1 0.9300 . ?
C1 C2 1.394(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.387(5) . ?
C2 C23 1.478(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.475(5) . ?
C7 N1 1.293(5) . ?
C7 O1 1.337(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.444(5) . ?
C8 N2 1.286(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.400(5) . ?
C10 C11 1.410(5) . ?
C10 O2 1.345(4) . ?
C11 C12 1.381(6) . ?
C11 C15 1.537(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(6) . ?
C13 C14 1.381(5) . ?
C13 C19 1.531(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.513(8) . ?
C15 C17 1.531(9) . ?
C15 C18 1.523(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.526(7) . ?
C19 C21 1.515(7) . ?
C19 C22 1.499(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.297(5) . ?
C23 O6 1.309(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.439(5) . ?
C24 N4 1.279(5) . ?
C25 C26 1.394(5) . ?
C25 C30 1.405(5) . ?
C26 C27 1.414(5) . ?
C26 O7 1.341(4) . ?
C27 C28 1.384(5) . ?
C27 C31 1.532(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(6) . ?
C29 C30 1.370(5) . ?
C29 C35 1.535(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.534(6) . ?
C31 C33 1.525(6) . ?
C31 C34 1.526(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.483(11) . ?
C35 C37 1.556(11) . ?
C35 C38 1.530(11) . ?
C35 C361 1.480(12) . ?
C35 C371 1.560(12) . ?
C35 C381 1.556(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C361 H36D 0.9600 . ?
C361 H36E 0.9600 . ?
C361 H36F 0.9600 . ?
C371 H37D 0.9600 . ?
C371 H37E 0.9600 . ?
C371 H37F 0.9600 . ?
C381 H38D 0.9600 . ?
C381 H38E 0.9600 . ?
C381 H38F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 S1 1.779(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 S1 1.776(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 S2 1.769(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 S2 1.768(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 S3 1.765(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 S3 1.752(7) . ?
N1 N2 1.391(4) . ?
N2 Mo1 2.225(3) . ?
N3 N4 1.400(4) . ?
N4 Mo2 2.230(3) . ?
O1 Mo1 2.005(2) . ?
O2 Mo1 1.919(3) . ?
O3 Mo1 1.682(3) . ?
O4 Mo1 1.709(3) . ?
O5 Mo1 2.340(3) . ?
O5 S1 1.509(3) . ?
O6 Mo2 2.025(3) . ?
O7 Mo2 1.925(2) . ?
O8 Mo2 1.693(3) . ?
O9 H9A 0.79(5) . ?
O9 H9B 0.73(5) . ?
O9 Mo2 2.271(3) . ?
O10 Mo2 1.700(3) . ?
O11 S2 1.506(4) . ?
O12 S3 1.489(3) . ?

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
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C23 120.3(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C23 119.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 119.7(3) . . ?
N1 C7 C6 119.3(3) . . ?
N1 C7 O1 123.7(3) . . ?
O1 C7 C6 117.0(3) . . ?
C9 C8 H8 117.6 . . ?
N2 C8 H8 117.6 . . ?
N2 C8 C9 124.8(4) . . ?
C10 C9 C8 122.4(3) . . ?
C14 C9 C8 117.3(3) . . ?
C14 C9 C10 120.2(3) . . ?
C9 C10 C11 119.6(3) . . ?
O2 C10 C9 121.4(3) . . ?
O2 C10 C11 119.0(3) . . ?
C10 C11 C15 120.8(4) . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C15 121.9(4) . . ?
C11 C12 H12 117.6 . . ?
C11 C12 C13 124.8(4) . . ?
C13 C12 H12 117.6 . . ?
C12 C13 C19 119.9(3) . . ?
C14 C13 C12 116.5(3) . . ?
C14 C13 C19 123.5(4) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C11 110.5(4) . . ?
C16 C15 C17 109.9(5) . . ?
C16 C15 C18 107.7(5) . . ?
C17 C15 C11 109.4(5) . . ?
C18 C15 C11 111.8(4) . . ?
C18 C15 C17 107.5(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C13 108.8(4) . . ?
C21 C19 C13 112.3(4) . . ?
C21 C19 C20 107.0(5) . . ?
C22 C19 C13 110.2(4) . . ?
C22 C19 C20 109.0(5) . . ?
C22 C19 C21 109.4(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C2 117.8(3) . . ?
N3 C23 O6 124.3(3) . . ?
O6 C23 C2 117.9(3) . . ?
C25 C24 H24 117.7 . . ?
N4 C24 H24 117.7 . . ?
N4 C24 C25 124.6(4) . . ?
C26 C25 C24 123.7(3) . . ?
C26 C25 C30 119.4(3) . . ?
C30 C25 C24 116.9(3) . . ?
C25 C26 C27 120.6(3) . . ?
O7 C26 C25 120.8(3) . . ?
O7 C26 C27 118.6(3) . . ?
C26 C27 C31 121.7(3) . . ?
C28 C27 C26 116.7(3) . . ?
C28 C27 C31 121.6(3) . . ?
C27 C28 H28 117.8 . . ?
C27 C28 C29 124.4(4) . . ?
C29 C28 H28 117.8 . . ?
C28 C29 C35 121.1(4) . . ?
C30 C29 C28 117.2(4) . . ?
C30 C29 C35 121.6(4) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C27 C31 C32 109.9(3) . . ?
C33 C31 C27 109.3(4) . . ?
C33 C31 C32 110.7(4) . . ?
C33 C31 C34 107.5(4) . . ?
C34 C31 C27 112.1(3) . . ?
C34 C31 C32 107.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C37 107.1(5) . . ?
C29 C35 C371 106.8(6) . . ?
C29 C35 C381 108.0(6) . . ?
C36 C35 C29 115.5(5) . . ?
C36 C35 C37 106.3(9) . . ?
C36 C35 C38 115.5(8) . . ?
C38 C35 C29 108.0(5) . . ?
C38 C35 C37 103.4(8) . . ?
C361 C35 C29 118.6(7) . . ?
C361 C35 C371 107.7(11) . . ?
C361 C35 C381 113.9(11) . . ?
C381 C35 C371 100.0(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C361 H36D 109.5 . . ?
C35 C361 H36E 109.5 . . ?
C35 C361 H36F 109.5 . . ?
H36D C361 H36E 109.5 . . ?
H36D C361 H36F 109.5 . . ?
H36E C361 H36F 109.5 . . ?
C35 C371 H37D 109.5 . . ?
C35 C371 H37E 109.5 . . ?
C35 C371 H37F 109.5 . . ?
H37D C371 H37E 109.5 . . ?
H37D C371 H37F 109.5 . . ?
H37E C371 H37F 109.5 . . ?
C35 C381 H38D 109.5 . . ?
C35 C381 H38E 109.5 . . ?
C35 C381 H38F 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S1 C39 H39A 109.5 . . ?
S1 C39 H39B 109.5 . . ?
S1 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S3 C43 H43A 109.5 . . ?
S3 C43 H43B 109.5 . . ?
S3 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S3 C44 H44A 109.5 . . ?
S3 C44 H44B 109.5 . . ?
S3 C44 H44C 109.5 . . ?
C7 N1 N2 109.4(3) . . ?
C8 N2 N1 116.7(3) . . ?
C8 N2 Mo1 127.7(3) . . ?
N1 N2 Mo1 115.6(2) . . ?
C23 N3 N4 109.3(3) . . ?
C24 N4 N3 115.7(3) . . ?
C24 N4 Mo2 129.1(3) . . ?
N3 N4 Mo2 115.1(2) . . ?
C7 O1 Mo1 118.6(2) . . ?
C10 O2 Mo1 137.0(2) . . ?
S1 O5 Mo1 118.80(17) . . ?
C23 O6 Mo2 118.6(2) . . ?
C26 O7 Mo2 140.6(2) . . ?
H9A O9 H9B 110(6) . . ?
Mo2 O9 H9A 121(4) . . ?
Mo2 O9 H9B 124(4) . . ?
N2 Mo1 O5 74.22(11) . . ?
O1 Mo1 N2 72.48(11) . . ?
O1 Mo1 O5 78.31(11) . . ?
O2 Mo1 N2 80.62(11) . . ?
O2 Mo1 O1 150.12(12) . . ?
O2 Mo1 O5 82.13(12) . . ?
O3 Mo1 N2 95.92(14) . . ?
O3 Mo1 O1 97.11(13) . . ?
O3 Mo1 O2 98.38(14) . . ?
O3 Mo1 O4 105.11(16) . . ?
O3 Mo1 O5 169.96(14) . . ?
O4 Mo1 N2 157.83(14) . . ?
O4 Mo1 O1 97.60(13) . . ?
O4 Mo1 O2 102.77(13) . . ?
O4 Mo1 O5 84.46(13) . . ?
N4 Mo2 O9 76.28(12) . . ?
O6 Mo2 N4 72.09(10) . . ?
O6 Mo2 O9 81.06(12) . . ?
O7 Mo2 N4 80.93(11) . . ?
O7 Mo2 O6 150.70(11) . . ?
O7 Mo2 O9 81.68(13) . . ?
O8 Mo2 N4 94.03(13) . . ?
O8 Mo2 O6 94.45(13) . . ?
O8 Mo2 O7 98.69(14) . . ?
O8 Mo2 O9 170.16(13) . . ?
O8 Mo2 O10 105.36(14) . . ?
O10 Mo2 N4 158.49(13) . . ?
O10 Mo2 O6 96.76(12) . . ?
O10 Mo2 O7 104.75(12) . . ?
O10 Mo2 O9 83.95(13) . . ?
C40 S1 C39 97.9(3) . . ?
O5 S1 C39 104.2(3) . . ?
O5 S1 C40 104.2(3) . . ?
C42 S2 C41 98.5(3) . . ?
O11 S2 C41 104.8(2) . . ?
O11 S2 C42 106.9(3) . . ?
C44 S3 C43 96.7(4) . . ?
O12 S3 C43 106.5(3) . . ?
O12 S3 C44 103.8(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
C1 C2 C3 C4 -1.6(6) . . . . ?
C1 C2 C23 N3 -157.4(4) . . . . ?
C1 C2 C23 O6 22.3(5) . . . . ?
C1 C6 C7 N1 -175.0(4) . . . . ?
C1 C6 C7 O1 6.1(5) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2 C1 C6 C7 -178.7(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C2 C23 N3 N4 -179.8(3) . . . . ?
C2 C23 O6 Mo2 173.4(2) . . . . ?
C3 C2 C23 N3 22.2(5) . . . . ?
C3 C2 C23 O6 -158.1(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C7 178.7(4) . . . . ?
C5 C6 C7 N1 4.3(5) . . . . ?
C5 C6 C7 O1 -174.7(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C1 C2 C23 179.3(3) . . . . ?
C6 C7 N1 N2 -179.0(3) . . . . ?
C6 C7 O1 Mo1 175.9(2) . . . . ?
C7 N1 N2 C8 -174.8(3) . . . . ?
C7 N1 N2 Mo1 2.8(4) . . . . ?
C8 C9 C10 C11 177.0(4) . . . . ?
C8 C9 C10 O2 -0.7(6) . . . . ?
C8 C9 C14 C13 -176.6(4) . . . . ?
C9 C8 N2 N1 -174.8(3) . . . . ?
C9 C8 N2 Mo1 7.9(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C9 C10 C11 C15 179.9(4) . . . . ?
C9 C10 O2 Mo1 -25.5(6) . . . . ?
C10 C9 C14 C13 -0.4(6) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C10 C11 C15 C16 -56.6(6) . . . . ?
C10 C11 C15 C17 64.4(6) . . . . ?
C10 C11 C15 C18 -176.6(5) . . . . ?
C11 C10 O2 Mo1 156.8(3) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C11 C12 C13 C19 -177.5(4) . . . . ?
C12 C11 C15 C16 123.8(5) . . . . ?
C12 C11 C15 C17 -115.1(5) . . . . ?
C12 C11 C15 C18 3.9(8) . . . . ?
C12 C13 C14 C9 -0.7(6) . . . . ?
C12 C13 C19 C20 54.2(6) . . . . ?
C12 C13 C19 C21 172.4(5) . . . . ?
C12 C13 C19 C22 -65.3(6) . . . . ?
C14 C9 C10 C11 1.1(6) . . . . ?
C14 C9 C10 O2 -176.6(4) . . . . ?
C14 C13 C19 C20 -124.4(5) . . . . ?
C14 C13 C19 C21 -6.2(6) . . . . ?
C14 C13 C19 C22 116.1(6) . . . . ?
C15 C11 C12 C13 179.0(5) . . . . ?
C19 C13 C14 C9 178.0(4) . . . . ?
C23 C2 C3 C4 178.8(4) . . . . ?
C23 N3 N4 C24 -170.6(4) . . . . ?
C23 N3 N4 Mo2 5.3(4) . . . . ?
C24 C25 C26 C27 179.3(4) . . . . ?
C24 C25 C26 O7 -1.3(6) . . . . ?
C24 C25 C30 C29 -180.0(4) . . . . ?
C25 C24 N4 N3 178.1(4) . . . . ?
C25 C24 N4 Mo2 2.8(6) . . . . ?
C25 C26 C27 C28 1.3(6) . . . . ?
C25 C26 C27 C31 -178.6(4) . . . . ?
C25 C26 O7 Mo2 6.5(6) . . . . ?
C26 C25 C30 C29 0.6(7) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C26 C27 C31 C32 -60.2(5) . . . . ?
C26 C27 C31 C33 61.5(5) . . . . ?
C26 C27 C31 C34 -179.4(4) . . . . ?
C27 C26 O7 Mo2 -174.0(3) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C27 C28 C29 C35 178.9(5) . . . . ?
C28 C27 C31 C32 120.0(4) . . . . ?
C28 C27 C31 C33 -118.3(4) . . . . ?
C28 C27 C31 C34 0.8(6) . . . . ?
C28 C29 C30 C25 0.3(7) . . . . ?
C28 C29 C35 C36 -170.7(9) . . . . ?
C28 C29 C35 C37 -52.5(8) . . . . ?
C28 C29 C35 C38 58.2(8) . . . . ?
C28 C29 C35 C361 1.0(13) . . . . ?
C28 C29 C35 C371 122.7(9) . . . . ?
C28 C29 C35 C381 -130.5(9) . . . . ?
C30 C25 C26 C27 -1.4(6) . . . . ?
C30 C25 C26 O7 178.0(4) . . . . ?
C30 C29 C35 C36 8.5(11) . . . . ?
C30 C29 C35 C37 126.7(7) . . . . ?
C30 C29 C35 C38 -122.6(8) . . . . ?
C30 C29 C35 C361 -179.8(12) . . . . ?
C30 C29 C35 C371 -58.1(10) . . . . ?
C30 C29 C35 C381 48.7(10) . . . . ?
C31 C27 C28 C29 179.4(4) . . . . ?
C35 C29 C30 C25 -179.0(5) . . . . ?
N1 C7 O1 Mo1 -3.0(5) . . . . ?
N2 C8 C9 C10 6.5(6) . . . . ?
N2 C8 C9 C14 -177.4(4) . . . . ?
N3 C23 O6 Mo2 -6.9(5) . . . . ?
N4 C24 C25 C26 -2.8(7) . . . . ?
N4 C24 C25 C30 177.8(4) . . . . ?
O1 C7 N1 N2 -0.1(5) . . . . ?
O2 C10 C11 C12 177.2(4) . . . . ?
O2 C10 C11 C15 -2.4(6) . . . . ?
O6 C23 N3 N4 0.5(5) . . . . ?
O7 C26 C27 C28 -178.2(4) . . . . ?
O7 C26 C27 C31 2.0(6) . . . . ?
Mo1 O5 S1 C39 158.0(3) . . . . ?
Mo1 O5 S1 C40 -99.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
