# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jv150910mo2_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 1853492'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2018-07-04 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 Mo N2 O2 S, B F4'
_chemical_formula_sum            'C26 H19 B F4 Mo N2 O2 S'
_chemical_formula_weight         606.24
_chemical_compound_source        'synthesized by the authors'

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   10.435(6)
_cell_length_b                   13.950(8)
_cell_length_c                   17.033(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.418(16)
_cell_angle_gamma                90
_cell_volume                     2453(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.6018
_cell_measurement_theta_max      27.4953

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa+Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22750
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5656
_reflns_number_gt                4804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+2.9155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5656
_refine_ls_number_parameters     362
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.135
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.89365(2) 0.37002(2) 0.70103(2) 0.03076(8) Uani 1 1 d . . . . .
N1 N 0.7990(2) 0.24651(17) 0.63775(12) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.6855(2) 0.38665(19) 0.70052(13) 0.0428(6) Uani 1 1 d . . . . .
O1 O 1.0541(3) 0.21317(19) 0.80096(16) 0.0806(9) Uani 1 1 d . . . . .
O2 O 0.9111(2) 0.42280(17) 0.87999(12) 0.0587(6) Uani 1 1 d . . . . .
S1 S 0.89225(12) 0.76899(8) 0.61819(6) 0.0794(3) Uani 1 1 d . U . . .
C1 C 0.9567(2) 0.52398(19) 0.67742(15) 0.0350(5) Uani 1 1 d . . . . .
C2 C 1.0668(2) 0.4629(2) 0.68670(17) 0.0403(6) Uani 1 1 d . . . . .
H2 H 1.138517 0.467093 0.727931 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0522(2) 0.3943(2) 0.62410(18) 0.0426(7) Uani 1 1 d . . . . .
H3 H 1.108578 0.342019 0.618605 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9375(3) 0.4182(2) 0.57101(15) 0.0388(6) Uani 1 1 d . . . . .
C5 C 0.8774(3) 0.3751(2) 0.49942(17) 0.0514(8) Uani 1 1 d . . . . .
H5 H 0.917474 0.323244 0.476205 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7614(4) 0.4098(3) 0.46517(18) 0.0644(10) Uani 1 1 d . . . . .
H6 H 0.720043 0.381464 0.417385 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7006(3) 0.4866(3) 0.49829(19) 0.0659(10) Uani 1 1 d . . . . .
H7 H 0.618480 0.507916 0.472696 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7560(3) 0.5318(3) 0.56641(16) 0.0499(7) Uani 1 1 d . . . . .
H8 H 0.714338 0.584316 0.587608 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8774(2) 0.4974(2) 0.60416(14) 0.0355(5) Uani 1 1 d . . . . .
C10 C 0.9420(3) 0.6142(2) 0.72417(16) 0.0429(6) Uani 1 1 d . . . . .
H10A H 0.989552 0.607012 0.778552 0.052 Uiso 1 1 calc R U . . .
H10B H 0.849286 0.624422 0.728295 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9936(4) 0.7002(2) 0.68489(16) 0.0495(8) Uani 1 1 d . . . . .
C12 C 1.1235(4) 0.7310(2) 0.69218(16) 0.0529(8) Uani 1 1 d . . . . .
H12 H 1.194254 0.701319 0.724616 0.063 Uiso 1 1 calc R U . . .
C13 C 1.1331(5) 0.8148(2) 0.64279(18) 0.0680(11) Uani 1 1 d . . . . .
H13 H 1.212012 0.847730 0.639799 0.082 Uiso 1 1 calc R U . . .
C14 C 1.0171(5) 0.8412(2) 0.6013(2) 0.0768(13) Uani 1 1 d . . . . .
H14 H 1.006740 0.894543 0.566295 0.092 Uiso 1 1 calc R U . . .
C15 C 0.9956(3) 0.2698(2) 0.76232(18) 0.0504(8) Uani 1 1 d . . . . .
C16 C 0.9027(3) 0.4053(2) 0.81369(16) 0.0411(6) Uani 1 1 d . . . . .
C17 C 0.8647(3) 0.1755(2) 0.60760(17) 0.0477(7) Uani 1 1 d . . . . .
H17 H 0.956278 0.173569 0.620952 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8045(4) 0.1056(2) 0.55825(19) 0.0629(10) Uani 1 1 d . . . . .
H18 H 0.853894 0.056200 0.538650 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6724(5) 0.1082(3) 0.5377(2) 0.0762(14) Uani 1 1 d . . . . .
H19 H 0.629424 0.061100 0.503141 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6032(4) 0.1794(3) 0.5676(2) 0.0693(12) Uani 1 1 d . . . . .
H20 H 0.511693 0.181872 0.554025 0.083 Uiso 1 1 calc R U . . .
C21 C 0.6681(3) 0.2486(2) 0.61826(16) 0.0463(7) Uani 1 1 d . . . . .
C22 C 0.6051(2) 0.3263(3) 0.65419(17) 0.0509(8) Uani 1 1 d . . . . .
C23 C 0.4708(3) 0.3395(4) 0.6441(3) 0.0798(15) Uani 1 1 d . . . . .
H23 H 0.415352 0.296880 0.611439 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4200(4) 0.4134(5) 0.6812(3) 0.102(2) Uani 1 1 d . . . . .
H24 H 0.328877 0.422746 0.674571 0.123 Uiso 1 1 calc R U . . .
C25 C 0.5008(4) 0.4746(4) 0.7282(3) 0.0837(16) Uani 1 1 d . . . . .
H25 H 0.466256 0.526556 0.754477 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6330(3) 0.4595(3) 0.73690(19) 0.0589(9) Uani 1 1 d . . . . .
H26 H 0.688776 0.501935 0.769544 0.071 Uiso 1 1 calc R U . . .
B1 B 0.2746(3) 0.6013(2) 0.89251(19) 0.0394(6) Uani 1 1 d . . . . .
F1 F 0.3787(2) 0.56048(14) 0.93868(14) 0.0753(6) Uani 1 1 d . . . . .
F1D F 0.2993(6) 0.5836(5) 0.8168(3) 0.085(2) Uani 0.579(9) 1 d . . P . .
F2D F 0.3017(6) 0.6983(3) 0.8759(5) 0.085(2) Uani 0.579(9) 1 d . . P . .
F3D F 0.1564(4) 0.5556(5) 0.8976(4) 0.083(2) Uani 0.579(9) 1 d . . P . .
F4D F 0.2036(9) 0.6159(8) 0.9508(7) 0.117(5) Uani 0.421(9) 1 d . . P . .
F5D F 0.2446(7) 0.6897(4) 0.9080(4) 0.0557(17) Uani 0.421(9) 1 d . . P . .
F6D F 0.2195(14) 0.5522(6) 0.8375(8) 0.163(8) Uani 0.421(9) 1 d . . P . .


_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 C15 1.963(3) . ?
Mo1 C16 1.970(3) . ?
Mo1 N2 2.183(2) . ?
Mo1 N1 2.189(2) . ?
Mo1 C2 2.265(3) . ?
Mo1 C3 2.281(3) . ?
Mo1 C1 2.299(3) . ?
Mo1 C9 2.414(3) . ?
Mo1 C4 2.421(3) . ?
N1 C17 1.348(4) . ?
N1 C21 1.358(3) . ?
N2 C26 1.348(4) . ?
N2 C22 1.357(4) . ?
O1 C15 1.145(4) . ?
O2 C16 1.146(3) . ?
S1 C14 1.704(5) . ?
S1 C11 1.726(3) . ?
C1 C2 1.421(4) . ?
C1 C9 1.441(3) . ?
C1 C10 1.510(3) . ?
C2 C3 1.424(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(4) . ?
C4 C9 1.427(4) . ?
C5 C6 1.354(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.510(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.410(5) . ?
C12 C13 1.453(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.448(5) . ?
C22 C23 1.400(4) . ?
C23 C24 1.356(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B1 F6D 1.233(7) . ?
B1 F5D 1.308(6) . ?
B1 F4D 1.338(8) . ?
B1 F1 1.369(3) . ?
B1 F1D 1.373(5) . ?
B1 F3D 1.402(5) . ?
B1 F2D 1.419(5) . ?
F1D F6D 1.047(17) . ?
F2D F5D 0.875(6) . ?
F3D F4D 1.280(12) . ?
F3D F6D 1.297(18) . ?
F4D F5D 1.365(12) . ?

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
C15 Mo1 C16 73.43(12) . . ?
C15 Mo1 N2 122.64(12) . . ?
C16 Mo1 N2 83.28(10) . . ?
C15 Mo1 N1 82.61(11) . . ?
C16 Mo1 N1 129.04(11) . . ?
N2 Mo1 N1 72.84(10) . . ?
C15 Mo1 C2 94.93(13) . . ?
C16 Mo1 C2 92.13(12) . . ?
N2 Mo1 C2 138.39(10) . . ?
N1 Mo1 C2 134.93(9) . . ?
C15 Mo1 C3 91.66(14) . . ?
C16 Mo1 C3 125.96(11) . . ?
N2 Mo1 C3 141.89(10) . . ?
N1 Mo1 C3 98.44(9) . . ?
C2 Mo1 C3 36.50(9) . . ?
C15 Mo1 C1 127.74(12) . . ?
C16 Mo1 C1 87.89(11) . . ?
N2 Mo1 C1 102.12(9) . . ?
N1 Mo1 C1 140.27(9) . . ?
C2 Mo1 C1 36.28(9) . . ?
C3 Mo1 C1 60.71(9) . . ?
C15 Mo1 C9 150.03(12) . . ?
C16 Mo1 C9 118.08(11) . . ?
N2 Mo1 C9 87.08(8) . . ?
N1 Mo1 C9 105.15(9) . . ?
C2 Mo1 C9 58.84(10) . . ?
C3 Mo1 C9 58.82(10) . . ?
C1 Mo1 C9 35.49(9) . . ?
C15 Mo1 C4 121.58(12) . . ?
C16 Mo1 C4 146.44(11) . . ?
N2 Mo1 C4 106.75(9) . . ?
N1 Mo1 C4 84.27(9) . . ?
C2 Mo1 C4 58.81(10) . . ?
C3 Mo1 C4 35.24(10) . . ?
C1 Mo1 C4 58.90(9) . . ?
C9 Mo1 C4 34.34(9) . . ?
C17 N1 C21 118.1(3) . . ?
C17 N1 Mo1 123.25(18) . . ?
C21 N1 Mo1 117.9(2) . . ?
C26 N2 C22 118.6(3) . . ?
C26 N2 Mo1 123.3(2) . . ?
C22 N2 Mo1 117.8(2) . . ?
C14 S1 C11 91.7(2) . . ?
C2 C1 C9 107.1(2) . . ?
C2 C1 C10 125.8(2) . . ?
C9 C1 C10 125.6(2) . . ?
C2 C1 Mo1 70.58(16) . . ?
C9 C1 Mo1 76.62(16) . . ?
C10 C1 Mo1 129.29(19) . . ?
C1 C2 C3 108.9(2) . . ?
C1 C2 Mo1 73.14(16) . . ?
C3 C2 Mo1 72.35(15) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Mo1 C2 H2 120.7 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 Mo1 71.14(15) . . ?
C4 C3 Mo1 77.74(15) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Mo1 C3 H3 117.0 . . ?
C5 C4 C9 120.2(3) . . ?
C5 C4 C3 131.9(3) . . ?
C9 C4 C3 107.8(2) . . ?
C5 C4 Mo1 123.27(19) . . ?
C9 C4 Mo1 72.55(14) . . ?
C3 C4 Mo1 67.02(15) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C8 C9 C4 119.8(2) . . ?
C8 C9 C1 131.8(3) . . ?
C4 C9 C1 108.2(2) . . ?
C8 C9 Mo1 121.81(19) . . ?
C4 C9 Mo1 73.11(16) . . ?
C1 C9 Mo1 67.88(15) . . ?
C1 C10 C11 111.0(2) . . ?
C1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 127.1(3) . . ?
C12 C11 S1 112.1(2) . . ?
C10 C11 S1 120.6(3) . . ?
C11 C12 C13 110.0(3) . . ?
C11 C12 H12 125.0 . . ?
C13 C12 H12 125.0 . . ?
C14 C13 C12 112.7(4) . . ?
C14 C13 H13 123.6 . . ?
C12 C13 H13 123.6 . . ?
C13 C14 S1 113.4(3) . . ?
C13 C14 H14 123.3 . . ?
S1 C14 H14 123.3 . . ?
O1 C15 Mo1 177.1(3) . . ?
O2 C16 Mo1 177.3(2) . . ?
N1 C17 C18 122.8(3) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N1 C21 C20 120.9(3) . . ?
N1 C21 C22 114.5(3) . . ?
C20 C21 C22 124.6(3) . . ?
N2 C22 C23 120.8(4) . . ?
N2 C22 C21 115.5(2) . . ?
C23 C22 C21 123.7(4) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 122.1(4) . . ?
N2 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
F6D B1 F5D 125.4(5) . . ?
F6D B1 F4D 113.7(9) . . ?
F5D B1 F4D 62.1(6) . . ?
F6D B1 F1 116.6(5) . . ?
F5D B1 F1 118.0(4) . . ?
F4D B1 F1 96.7(5) . . ?
F6D B1 F1D 47.0(8) . . ?
F5D B1 F1D 116.3(5) . . ?
F4D B1 F1D 157.5(6) . . ?
F1 B1 F1D 102.8(3) . . ?
F6D B1 F3D 58.5(8) . . ?
F5D B1 F3D 100.3(6) . . ?
F4D B1 F3D 55.7(5) . . ?
F1 B1 F3D 113.9(3) . . ?
F1D B1 F3D 105.3(4) . . ?
F6D B1 F2D 117.5(8) . . ?
F5D B1 F2D 37.2(3) . . ?
F4D B1 F2D 98.7(7) . . ?
F1 B1 F2D 110.3(3) . . ?
F1D B1 F2D 85.0(6) . . ?
F3D B1 F2D 130.5(5) . . ?
F6D F1D B1 59.5(6) . . ?
F5D F2D B1 64.5(5) . . ?
F4D F3D F6D 113.3(6) . . ?
F4D F3D B1 59.6(4) . . ?
F6D F3D B1 54.2(4) . . ?
F3D F4D B1 64.7(5) . . ?
F3D F4D F5D 103.7(7) . . ?
B1 F4D F5D 57.9(4) . . ?
F2D F5D B1 78.3(6) . . ?
F2D F5D F4D 137.2(7) . . ?
B1 F5D F4D 60.1(5) . . ?
F1D F6D B1 73.6(6) . . ?
F1D F6D F3D 140.4(8) . . ?
B1 F6D F3D 67.3(7) . . ?

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_mo_jv181001mo_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 1853493'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles Univerzity
Czech Republic
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H16 Mo O2 S'
_chemical_formula_sum            'C19 H16 Mo O2 S'
_chemical_formula_weight         404.32
_chemical_compound_source        'synthesized by the authors'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   9.7184(7)
_cell_length_b                   8.1432(6)
_cell_length_c                   20.7926(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.207(2)
_cell_angle_gamma                90
_cell_volume                     1619.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5011
_cell_measurement_theta_max      27.5188

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    0.945
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33951
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3734
_reflns_number_gt                3643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+1.5890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     229
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.134
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70284(2) 0.36987(2) 0.43170(2) 0.01095(6) Uani 1 1 d . . . . .
S1 S 0.21389(7) 0.31646(9) 0.19795(3) 0.02161(19) Uani 0.842(3) 1 d . . P A 1
C12D C 0.2294(18) 0.357(2) 0.1968(5) 0.02161(19) Uani 0.158(3) 1 d D . P A 2
H12D H 0.162339 0.289824 0.212368 0.026 Uiso 0.158(3) 1 calc R U P A 2
O1 O 0.46338(13) 0.19321(17) 0.48504(6) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.75805(13) 0.50153(18) 0.57424(6) 0.0231(3) Uani 1 1 d . . . . .
S2 S 0.4372(7) 0.5251(7) 0.1864(3) 0.0296(18) Uiso 0.158(3) 1 d D . P A 2
C1 C 0.55665(16) 0.4460(2) 0.33447(7) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.55702(17) 0.5741(2) 0.38151(8) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.472488 0.616963 0.397298 0.018 Uiso 1 1 calc R U . . .
C3 C 0.69380(18) 0.64163(19) 0.39751(8) 0.0148(3) Uani 1 1 d . . . . .
H3 H 0.720890 0.739143 0.426195 0.018 Uiso 1 1 calc R U . . .
C4 C 0.77940(16) 0.56405(19) 0.35688(7) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.92212(17) 0.5830(2) 0.35070(8) 0.0163(3) Uani 1 1 d . . . . .
H5 H 0.980998 0.657677 0.377912 0.020 Uiso 1 1 calc R U . . .
C6 C 0.97292(17) 0.4916(2) 0.30483(8) 0.0181(3) Uani 1 1 d . . . . .
H6 H 1.067977 0.503713 0.300329 0.022 Uiso 1 1 calc R U . . .
C7 C 0.88627(18) 0.3789(2) 0.26373(8) 0.0179(3) Uani 1 1 d . . . . .
H7 H 0.923745 0.320830 0.231157 0.021 Uiso 1 1 calc R U . . .
C8 C 0.75011(18) 0.3522(2) 0.27005(8) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.694424 0.273757 0.243366 0.019 Uiso 1 1 calc R U . . .
C9 C 0.69400(16) 0.4443(2) 0.31734(7) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.43391(17) 0.3434(2) 0.30322(8) 0.0172(3) Uani 1 1 d . . . . .
H10A H 0.465201 0.228270 0.300711 0.021 Uiso 1 1 calc R U . . .
H10B H 0.362186 0.345484 0.331604 0.021 Uiso 1 1 calc R U . . .
C11 C 0.36788(17) 0.3991(2) 0.23584(8) 0.0145(3) Uani 1 1 d D . . . .
C12 C 0.4180(4) 0.5126(4) 0.19566(16) 0.0170(6) Uani 0.842(3) 1 d . U P A 1
H12 H 0.507910 0.577330 0.207891 0.020 Uiso 0.842(3) 1 d R U P A 1
C13 C 0.3196(2) 0.5316(2) 0.13224(9) 0.0250(4) Uani 1 1 d . . . . .
H13 H 0.337495 0.607104 0.099238 0.030 Uiso 1 1 d R U . A .
C14 C 0.2075(2) 0.4314(3) 0.13048(10) 0.0277(4) Uani 1 1 d D . . . .
H14 H 0.136471 0.414965 0.093022 0.033 Uiso 1 1 d R U . A .
C15 C 0.55387(18) 0.2570(2) 0.46505(8) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.73961(16) 0.4508(2) 0.52159(8) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.7445(2) 0.0930(2) 0.41416(11) 0.0321(5) Uani 1 1 d . . . . .
H17A H 0.731212 0.015230 0.449160 0.039 Uiso 1 1 d R U . B 1
H17B H 0.711747 0.050520 0.369454 0.039 Uiso 1 1 d R U . B 1
C18 C 0.8650(3) 0.1849(3) 0.42296(12) 0.0215(6) Uani 0.778(6) 1 d . . P C 1
H18 H 0.900393 0.223002 0.392032 0.026 Uiso 0.778(6) 1 d R U P C 1
C18D C 0.8460(9) 0.1438(10) 0.4596(5) 0.022(2) Uani 0.222(6) 1 d . U P C 2
H18D H 0.874786 0.053715 0.487875 0.026 Uiso 0.222(6) 1 d R U P C 2
C19B C 0.9337(12) 0.2768(15) 0.4597(6) 0.0225(6) Uani 0.222(6) 1 d . . P C 2
H19C H 0.924216 0.346666 0.422557 0.027 Uiso 0.222(6) 1 calc R U P C 2
H19D H 1.003549 0.298548 0.496772 0.027 Uiso 0.222(6) 1 calc R U P C 2
C19 C 0.9177(3) 0.2619(4) 0.48323(17) 0.0225(6) Uani 0.778(6) 1 d . . P C 1
H19A H 1.000783 0.331789 0.482387 0.027 Uiso 0.778(6) 1 d R U P C 1
H19B H 0.921036 0.199855 0.524405 0.027 Uiso 0.778(6) 1 d R U P C 1


_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 C15 1.9436(17) . ?
Mo1 C16 1.9541(17) . ?
Mo1 C18 2.211(2) . ?
Mo1 C2 2.3108(15) . ?
Mo1 C18D 2.319(8) . ?
Mo1 C3 2.3213(16) . ?
Mo1 C17 2.331(2) . ?
Mo1 C1 2.3393(15) . ?
Mo1 C19B 2.342(11) . ?
Mo1 C19 2.343(3) . ?
Mo1 C4 2.4258(15) . ?
Mo1 C9 2.4406(15) . ?
S1 C14 1.678(2) . ?
S1 C11 1.7017(17) . ?
C12D C11 1.484(14) . ?
C12D C14 1.486(4) . ?
C12D H12D 0.9500 . ?
O1 C15 1.160(2) . ?
O2 C16 1.154(2) . ?
S2 C13 1.457(7) . ?
S2 C11 1.676(3) . ?
C1 C2 1.430(2) . ?
C1 C9 1.441(2) . ?
C1 C10 1.506(2) . ?
C2 C3 1.422(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.433(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.424(2) . ?
C4 C9 1.440(2) . ?
C5 C6 1.369(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.504(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.390(4) . ?
C12 C13 1.493(3) . ?
C12 H12 1.0137 . ?
C13 C14 1.357(3) . ?
C13 H13 0.9600 . ?
C14 H14 0.9540 . ?
C17 C18D 1.307(9) . ?
C17 C18 1.374(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.414(4) . ?
C18 H18 0.8409 . ?
C18D C19B 1.378(16) . ?
C18D H18D 0.9500 . ?
C19B H19C 0.9500 . ?
C19B H19D 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
C15 Mo1 C16 80.78(7) . . ?
C15 Mo1 C18 107.08(9) . . ?
C16 Mo1 C18 107.23(8) . . ?
C15 Mo1 C2 93.77(6) . . ?
C16 Mo1 C2 100.53(6) . . ?
C18 Mo1 C2 147.40(8) . . ?
C15 Mo1 C18D 89.2(2) . . ?
C16 Mo1 C18D 91.6(2) . . ?
C2 Mo1 C18D 167.8(2) . . ?
C15 Mo1 C3 124.76(7) . . ?
C16 Mo1 C3 87.82(6) . . ?
C18 Mo1 C3 127.84(8) . . ?
C2 Mo1 C3 35.76(6) . . ?
C18D Mo1 C3 145.3(2) . . ?
C15 Mo1 C17 76.06(8) . . ?
C16 Mo1 C17 117.93(8) . . ?
C18 Mo1 C17 35.10(9) . . ?
C2 Mo1 C17 137.33(7) . . ?
C18D Mo1 C17 32.6(2) . . ?
C3 Mo1 C17 150.75(7) . . ?
C15 Mo1 C1 93.27(6) . . ?
C16 Mo1 C1 135.84(6) . . ?
C18 Mo1 C1 116.24(8) . . ?
C2 Mo1 C1 35.80(5) . . ?
C18D Mo1 C1 132.3(2) . . ?
C3 Mo1 C1 59.89(6) . . ?
C17 Mo1 C1 102.53(7) . . ?
C15 Mo1 C19B 120.0(3) . . ?
C16 Mo1 C19B 82.4(3) . . ?
C2 Mo1 C19B 146.0(3) . . ?
C18D Mo1 C19B 34.4(4) . . ?
C3 Mo1 C19B 111.5(3) . . ?
C17 Mo1 C19B 62.6(3) . . ?
C1 Mo1 C19B 135.1(3) . . ?
C15 Mo1 C19 108.62(10) . . ?
C16 Mo1 C19 72.06(10) . . ?
C18 Mo1 C19 36.04(10) . . ?
C2 Mo1 C19 154.44(9) . . ?
C3 Mo1 C19 118.68(9) . . ?
C17 Mo1 C19 62.82(9) . . ?
C1 Mo1 C19 148.24(10) . . ?
C15 Mo1 C4 150.42(6) . . ?
C16 Mo1 C4 111.63(6) . . ?
C18 Mo1 C4 95.02(8) . . ?
C2 Mo1 C4 58.29(5) . . ?
C18D Mo1 C4 116.1(2) . . ?
C3 Mo1 C4 35.05(5) . . ?
C17 Mo1 C4 116.66(7) . . ?
C1 Mo1 C4 58.76(5) . . ?
C19B Mo1 C4 88.9(3) . . ?
C19 Mo1 C4 100.83(10) . . ?
C15 Mo1 C9 124.42(6) . . ?
C16 Mo1 C9 144.79(6) . . ?
C18 Mo1 C9 89.52(8) . . ?
C2 Mo1 C9 57.89(5) . . ?
C18D Mo1 C9 110.9(2) . . ?
C3 Mo1 C9 58.13(5) . . ?
C17 Mo1 C9 93.72(7) . . ?
C1 Mo1 C9 35.02(5) . . ?
C19B Mo1 C9 100.9(3) . . ?
C19 Mo1 C9 114.41(10) . . ?
C4 Mo1 C9 34.43(5) . . ?
C14 S1 C11 93.77(9) . . ?
C11 C12D C14 112.3(8) . . ?
C11 C12D H12D 123.8 . . ?
C14 C12D H12D 123.8 . . ?
C13 S2 C11 98.7(3) . . ?
C2 C1 C9 106.62(14) . . ?
C2 C1 C10 127.28(14) . . ?
C9 C1 C10 125.83(14) . . ?
C2 C1 Mo1 71.01(8) . . ?
C9 C1 Mo1 76.33(9) . . ?
C10 C1 Mo1 122.62(11) . . ?
C3 C2 C1 109.33(14) . . ?
C3 C2 Mo1 72.52(9) . . ?
C1 C2 Mo1 73.18(9) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
Mo1 C2 H2 125.2 . . ?
C2 C3 C4 107.93(14) . . ?
C2 C3 Mo1 71.72(9) . . ?
C4 C3 Mo1 76.46(9) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Mo1 C3 H3 125.6 . . ?
C5 C4 C3 132.99(15) . . ?
C5 C4 C9 119.60(14) . . ?
C3 C4 C9 107.40(14) . . ?
C5 C4 Mo1 122.88(11) . . ?
C3 C4 Mo1 68.48(9) . . ?
C9 C4 Mo1 73.35(9) . . ?
C6 C5 C4 118.77(15) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 121.38(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.55(16) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 118.59(15) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C4 119.98(14) . . ?
C8 C9 C1 131.48(15) . . ?
C4 C9 C1 108.51(13) . . ?
C8 C9 Mo1 126.30(11) . . ?
C4 C9 Mo1 72.22(8) . . ?
C1 C9 Mo1 68.65(8) . . ?
C11 C10 C1 114.15(14) . . ?
C11 C10 H10A 108.7 . . ?
C1 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 128.55(18) . . ?
C12D C11 C10 129.5(3) . . ?
C12D C11 S2 103.3(4) . . ?
C10 C11 S2 127.2(3) . . ?
C12 C11 S1 110.95(16) . . ?
C10 C11 S1 120.47(12) . . ?
C11 C12 C13 111.2(2) . . ?
C11 C12 H12 125.0 . . ?
C13 C12 H12 123.8 . . ?
C14 C13 S2 121.0(2) . . ?
C14 C13 C12 110.3(2) . . ?
C14 C13 H13 127.8 . . ?
S2 C13 H13 111.0 . . ?
C12 C13 H13 121.9 . . ?
C13 C14 C12D 103.8(6) . . ?
C13 C14 S1 113.72(14) . . ?
C13 C14 H14 124.6 . . ?
C12D C14 H14 131.6 . . ?
S1 C14 H14 121.2 . . ?
O1 C15 Mo1 178.34(15) . . ?
O2 C16 Mo1 178.03(14) . . ?
C18D C17 Mo1 73.2(4) . . ?
C18 C17 Mo1 67.66(12) . . ?
C18 C17 H17A 118.0 . . ?
Mo1 C17 H17A 117.0 . . ?
C18 C17 H17B 116.1 . . ?
Mo1 C17 H17B 116.7 . . ?
H17A C17 H17B 113.9 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 Mo1 77.25(13) . . ?
C19 C18 Mo1 77.09(14) . . ?
C17 C18 H18 123.6 . . ?
C19 C18 H18 112.3 . . ?
Mo1 C18 H18 101.9 . . ?
C17 C18D C19B 129.5(10) . . ?
C17 C18D Mo1 74.2(4) . . ?
C19B C18D Mo1 73.7(6) . . ?
C17 C18D H18D 107.7 . . ?
C19B C18D H18D 119.5 . . ?
Mo1 C18D H18D 150.0 . . ?
C18D C19B Mo1 71.9(6) . . ?
C18D C19B H19C 120.0 . . ?
Mo1 C19B H19C 69.7 . . ?
C18D C19B H19D 120.0 . . ?
Mo1 C19B H19D 131.1 . . ?
H19C C19B H19D 120.0 . . ?
C18 C19 Mo1 66.87(13) . . ?
C18 C19 H19A 114.1 . . ?
Mo1 C19 H19A 116.1 . . ?
C18 C19 H19B 119.4 . . ?
Mo1 C19 H19B 118.5 . . ?
H19A C19 H19B 114.0 . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.090


_vrf_PLAT410_mo_jv181001mo_vinklarek 
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PROBLEM: ALERT_2_A Short Intra H...H Contact  H17A ..
         H18D. 1.51 Ang.
RESPONSE:Atom H18D is disordered and is not belonging to same part as
         H17a. Therefore, this distance is not occuring 
          in the crystal.

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