# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_jv210917mo_20_cu_100k_auto-gg
_database_code_depnum_ccdc_archive 'CCDC 2244384'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 Mo O2 S2, B F4'
_chemical_formula_sum            'C13 H19 B F4 Mo O2 S2'
_chemical_formula_weight         454.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H19 S2 O2 Mo B F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.45569(14)
_cell_length_b                   19.7033(4)
_cell_length_c                   13.0905(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1247(14)
_cell_angle_gamma                90
_cell_volume                     2654.79(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    30394
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7080
_cell_measurement_theta_min      3.4110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0335
2 1 -8 0.0361
7 1 0 0.0317
0 0 8 0.0255
-1 12 2 0.0460
3 5 -7 0.0265
1 -12 -3 0.0590
-3 -6 7 0.0374
-3 1 8 0.0222
5 0 5 0.0253
6 1 -6 0.0309
0 -13 0 0.0506

_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.062
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.0036 0.0017 -0.0398 -0.1379 0.0421
2.1662 0.6053 -8.3955 -0.0346 -0.1315 -0.9907
6.6941 0.5934 -0.1464 0.2227 0.9281 -0.2985
-0.0355 -0.4173 8.3670 0.1057 0.4279 0.8976
-0.9806 12.3542 2.0074 -0.9510 0.2284 0.2086
2.7143 5.1297 -7.4948 -0.3450 0.0860 -0.9347
1.3081 -11.8937 -2.9038 0.9213 -0.2209 -0.3199
-2.5992 -6.0037 7.2310 0.4130 -0.1023 0.9050
-3.0595 0.8445 8.1215 -0.1128 0.0241 0.9933
4.7038 0.1908 4.9890 0.2196 0.9161 0.3355
5.7091 0.7190 -5.7627 0.1228 0.4985 -0.8581
0.2154 -12.7822 0.0554 0.9711 -0.2341 0.0457

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            48456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -19.00   0.50    4.00    --  -49.54 142.00  13.00  170
  2  ω   -121.00 -69.00   0.50    4.00    --  -49.54-127.00 126.00  104
  3  ω    -93.00 -11.00   0.50    4.00    --  -49.54 127.00-157.00  164
  4  ω   -121.00 -59.00   0.50    4.00    --  -49.54-142.00 -43.00  124
  5  ω     33.00  96.00   0.50    4.00    --   49.54-127.00 126.00  126
  6  ω     41.00 105.00   0.50    4.00    --   49.54-142.00 -43.00  128
  7  ω   -160.00 -59.00   0.50   12.00    --  -90.00-142.00 -43.00  202
  8  ω    -92.00 -18.00   0.50   12.00    --  -90.00 127.00-157.00  148
  9  ω   -103.00 -19.00   0.50   12.00    --  -90.00 142.00  13.00  168
 10  ω   -161.00 -69.00   0.50   12.00    --  -90.00-127.00 126.00  184
 11  ω     36.00 118.00   0.50   12.00    --  107.40-127.00 126.00  164
 12  ω     41.00 123.00   0.50   12.00    --  107.40-142.00 -43.00  164
 13  ω     81.00 175.00   0.50   12.00    --  107.40 142.00  13.00  188
 14  ω    110.00 135.00   0.50   12.00    --  107.40 127.00-157.00   50
 15  ω    -90.00 -29.00   0.50    4.00    --  -49.54 -77.00-120.00  122
 16  ω    -18.00  23.00   0.50    4.00    --  -49.54  19.00 -30.00   82
 17  ω    -21.00  22.00   0.50    4.00    --  -49.54  19.00-120.00   86
 18  ω   -120.00 -43.00   0.50    4.00    --  -49.54 -37.00-180.00  154
 19  ω   -121.00 -71.00   0.50    4.00    --  -49.54-125.00 150.00  100
 20  ω    -22.00  22.00   0.50    4.00    --  -49.54  19.00 -90.00   88
 21  ω   -121.00 -79.00   0.50    4.00    --  -49.54-125.00   0.00   84
 22  ω   -161.00 -85.00   0.50   12.00    --  -90.00 -37.00 120.00  152
 23  ω   -162.00 -82.00   0.50   12.00    --  -90.00 -19.00-180.00  160
 24  ω   -121.00 -71.00   0.50   12.00    --  -90.00-125.00  90.00  100
 25  ω   -161.00 -82.00   0.50   12.00    --  -90.00 -19.00   0.00  158
 26  ω    -91.00 -29.00   0.50   12.00    --  -90.00 125.00 120.00  124
 27  ω    -66.00 -41.00   0.50   12.00    --  -90.00  57.00  30.00   50
 28  ω   -159.00-134.00   0.50   12.00    --  -90.00 -57.00-150.00   50
 29  ω    -80.00 -23.00   0.50   12.00    --  -90.00 125.00 -30.00  114
 30  ω     37.00  62.00   0.50   12.00    --  107.40 -99.00-180.00   50
 31  ω     36.00  87.00   0.50   12.00    --  107.40 -99.00  90.00  102
 32  ω     40.00  65.00   0.50   12.00    --  107.40 -57.00   0.00   50
 33  ω    100.00 131.00   0.50   12.00    --  107.40  57.00 -60.00   62
 34  ω     40.00  95.00   0.50   12.00    --  107.40 -99.00 120.00  110
 35  ω     39.00  65.00   0.50   12.00    --  107.40 -57.00  90.00   52
 36  ω    142.00 178.00   0.50   12.00    --  107.40  37.00 -60.00   72
 37  ω     55.00 109.00   0.50   12.00    --  107.40 -99.00  30.00  108
 38  ω     41.00 110.00   0.50   12.00    --  107.40 -99.00 -30.00  138
 39  ω     41.00  66.00   0.50   12.00    --  107.40 -57.00-180.00   50
 40  ω    133.00 159.00   0.50   12.00    --  107.40  57.00 -60.00   52
 41  ω     39.00  64.00   0.50   12.00    --  107.40 -57.00 -60.00   50
 42  ω     37.00 115.00   0.50   12.00    --  107.40-125.00 -30.00  156
 43  ω     36.00  66.00   0.50   12.00    --  107.40 -57.00  30.00   60
 44  ω     39.00 110.00   0.50   12.00    --  107.40 -99.00-150.00  142
 45  ω     81.00 107.00   0.50   12.00    --  107.40 -99.00-180.00   52
 46  ω    100.00 139.00   0.50   12.00    --  107.40  37.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401305000
_diffrn_orient_matrix_UB_12      -0.0752609000
_diffrn_orient_matrix_UB_13      0.0090534000
_diffrn_orient_matrix_UB_21      0.1379458000
_diffrn_orient_matrix_UB_22      0.0208647000
_diffrn_orient_matrix_UB_23      0.0527610000
_diffrn_orient_matrix_UB_31      -0.0419123000
_diffrn_orient_matrix_UB_32      -0.0038172000
_diffrn_orient_matrix_UB_33      0.1069162000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8893
_reflns_number_total             9385
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 4025 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.068
_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)+(0.0554P)²+3.5912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C13A
 1.7 with sigma of 0.02
 C28A-C29A
 1.5 with sigma of 0.02
 C28A-C29B
 1.5 with sigma of 0.02
 S21-C29B
 1.8 with sigma of 0.02
 S21-C29A
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Mo3B) = Uanis(Mo3A)
Uanis(C10B) = Uanis(C10A)
Uanis(C11B) = Uanis(C11A)
Uanis(F7A) = Uanis(F7B)
Uanis(F5B) = Uanis(F5A)
Uanis(C314) = Uanis(C313)
Uanis(F6A) = Uanis(F6B)
Uanis(F10A) = Uanis(F11B)
Uanis(F11A) = Uanis(F9B)
Uanis(F10A) = Uanis(F10B)
Uanis(C29A) = Uanis(C29B)
Uanis(C28A) = Uanis(C28B)
4. Rigid body (RIGU) restrains
 F7B, F6B, B2, F5B, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7A, B2, F6A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12, F9A, B3, F10A, F11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Mo3B)=1-FVAR(1)
 Sof(Mo3A)=FVAR(1)
 Sof(C313)=Sof(H31L)=Sof(H31M)=Sof(H31N)=1-FVAR(2)
 Sof(C314)=Sof(H31I)=Sof(H31J)=Sof(H31K)=FVAR(2)
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(F11B)=1-FVAR(4)
 Sof(F10A)=FVAR(4)
 Sof(F10B)=1-FVAR(5)
 Sof(F9A)=FVAR(5)
 Sof(F9B)=1-FVAR(6)
 Sof(F11A)=FVAR(6)
 Fixed Sof: F5B(0.5) C28A(0.5) H28A(0.5) H28B(0.5) C10B(0.8) H10A(0.8)
 H10B(0.8) F7A(0.5) C11B(0.8) H11A(0.8) H11B(0.8) H11C(0.8) C29B(0.5) H29A(0.5)
 H29B(0.5) C29A(0.5) H29C(0.5) H29D(0.5) C10A(0.2) H10C(0.2) H10D(0.2)
 C11A(0.2) H11D(0.2) H11E(0.2) H11F(0.2) F5A(0.5) F7B(0.5) F6B(0.5) F6A(0.5)
 C28B(0.5) H28C(0.5) H28D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C310(H31A,H31B), C8(H8A,H8B), C38(H38A,H38B), C9(H9A,H9B),
 C210(H21G,H21H), C28A(H28A,H28B), C10B(H10A,H10B), C29B(H29A,H29B), C29A(H29C,
 H29D), C10A(H10C,H10D), C28B(H28C,H28D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C26(H26), C24(H24), C25(H25), C4(H4), C27(H27), C34(H34), C6(H6),
 C7(H7), C36(H36), C37(H37), C35(H35)
6.c Idealised Me refined as rotating group:
 C212(H21A,H21B,H21C), C213(H21D,H21E,H21F), C12(H12A,H12B,H12C), C312(H31C,
 H31D,H31E), C311(H31F,H31G,H31H), C314(H31I,H31J,H31K), C211(H21I,H21J,H21K),
 C11B(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C13B(H13A,H13B,H13C), C313(H31L,
 H31M,H31N), C13A(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_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
Mo2 Mo 0.89004(6) 0.33079(3) 0.73544(4) 0.03290(15) Uani 1 1 d . . . . .
Mo1 Mo 0.55843(6) 0.52693(3) 0.28387(5) 0.03686(17) Uani 1 1 d . . . . .
Mo3B Mo 0.51541(8) 0.13006(3) 0.27879(5) 0.0352(2) Uani 0.9363(18) 1 d . . P A
1
S22 S 0.9800(2) 0.29550(11) 0.91992(15) 0.0385(4) Uani 1 1 d . . . . .
S31 S 0.3231(2) 0.09698(12) 0.14409(18) 0.0480(5) Uani 1 1 d . . . . .
S1 S 0.7401(2) 0.44382(13) 0.3354(2) 0.0528(6) Uani 1 1 d . . . . .
S32 S 0.6105(3) 0.08730(15) 0.12963(18) 0.0570(6) Uani 1 1 d . . . . .
S21 S 1.1046(2) 0.27563(16) 0.72454(19) 0.0570(7) Uani 1 1 d D . . . .
S2 S 0.4424(2) 0.41848(14) 0.3210(3) 0.0636(8) Uani 1 1 d D . . . .
O32 O 0.4175(8) 0.0100(4) 0.3989(5) 0.0585(18) Uani 1 1 d . . . . .
F4 F 1.1512(6) 0.6254(3) 0.1098(6) 0.0728(17) Uani 1 1 d . . . . .
O21 O 1.0090(10) 0.4651(4) 0.6703(8) 0.076(2) Uani 1 1 d . . . . .
O2 O 0.7035(9) 0.6153(4) 0.4659(6) 0.075(2) Uani 1 1 d . . . . .
F2 F 1.1128(10) 0.5619(4) 0.2428(6) 0.094(2) Uani 1 1 d . . . . .
F3 F 0.9481(7) 0.5968(5) 0.1193(8) 0.106(3) Uani 1 1 d . . . . .
O31 O 0.7724(7) 0.0659(5) 0.4012(6) 0.073(2) Uani 1 1 d . . . . .
F5B F 1.027(5) 0.3127(15) 0.231(3) 0.089(8) Uani 0.5 1 d . . P B 1
F1 F 1.0922(8) 0.5171(4) 0.0831(6) 0.089(2) Uani 1 1 d . . . . .
O22 O 0.7638(8) 0.4394(4) 0.8623(6) 0.0624(19) Uani 1 1 d . . . . .
O1 O 0.3492(9) 0.5902(5) 0.4010(6) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.4538(9) 0.0537(5) 0.3527(7) 0.0408(19) Uani 1 1 d . . . . .
C31 C 0.6823(10) 0.0909(7) 0.3564(8) 0.057(3) Uani 1 1 d . . . . .
C212 C 1.0516(9) 0.3666(5) 0.9960(7) 0.049(2) Uani 1 1 d . . . . .
H21A H 1.125574 0.383776 0.966907 0.073 Uiso 1 1 calc R U . . .
H21B H 1.081546 0.352007 1.067779 0.073 Uiso 1 1 calc R U . . .
H21C H 0.986743 0.402617 0.994584 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5320(11) 0.6089(6) 0.1613(8) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.512131 0.653781 0.179775 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7023(9) 0.3328(6) 0.6192(7) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.659154 0.374737 0.602160 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7619(10) 0.2314(5) 0.6987(7) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.767052 0.193433 0.743891 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6831(9) 0.2886(5) 0.7008(8) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.626243 0.296480 0.748737 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8087(10) 0.3993(5) 0.8167(7) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.6565(11) 0.5828(5) 0.1631(8) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.735975 0.606586 0.183116 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7964(9) 0.3036(5) 0.5679(7) 0.049(2) Uani 1 1 d . . . . .
H27 H 0.829324 0.322731 0.511112 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5290(11) 0.2441(5) 0.2289(9) 0.056(2) Uani 1 1 d . . . . .
H34 H 0.558022 0.257017 0.166896 0.067 Uiso 1 1 calc R U . A 1
C6 C 0.4400(11) 0.5571(6) 0.1275(7) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.348315 0.561230 0.119907 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9679(10) 0.4149(6) 0.6969(8) 0.056(3) Uani 1 1 d . . . . .
C213 C 0.8445(10) 0.2791(6) 0.9842(8) 0.055(2) Uani 1 1 d . . . . .
H21D H 0.787614 0.318919 0.977929 0.083 Uiso 1 1 calc R U . . .
H21E H 0.876477 0.269483 1.057687 0.083 Uiso 1 1 calc R U . . .
H21F H 0.795731 0.239845 0.951880 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6514(11) 0.5797(5) 0.3988(9) 0.057(3) Uani 1 1 d . . . . .
C39 C 0.2898(11) 0.1767(5) 0.0736(8) 0.057(3) Uani 1 1 d . . . . .
H39A H 0.358697 0.185408 0.032189 0.069 Uiso 1 1 calc R U . . .
H39B H 0.205832 0.173264 0.025250 0.069 Uiso 1 1 calc R U . . .
C310 C 0.1847(10) 0.0896(6) 0.2116(9) 0.061(3) Uani 1 1 d . . . . .
H31A H 0.198107 0.050183 0.259101 0.074 Uiso 1 1 calc R U . . .
H31B H 0.179794 0.130856 0.253954 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2960(13) 0.4115(7) 0.2308(9) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.242918 0.452126 0.234696 0.108 Uiso 1 1 calc R U . . .
H12B H 0.248090 0.371313 0.246978 0.108 Uiso 1 1 calc R U . . .
H12C H 0.315656 0.407257 0.160568 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8331(9) 0.2407(5) 0.6164(7) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5094(11) 0.4979(6) 0.1068(7) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.472841 0.455538 0.082392 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5265(10) 0.2146(6) 0.3983(9) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.553945 0.204321 0.469640 0.069 Uiso 1 1 calc R U . A 1
C1 C 0.4222(11) 0.5665(6) 0.3551(7) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.4003(10) 0.2146(5) 0.3444(7) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.325077 0.204121 0.372742 0.055 Uiso 1 1 calc R U . A 1
C312 C 0.6927(11) 0.0087(6) 0.1504(9) 0.059(3) Uani 1 1 d . . . . .
H31C H 0.728587 -0.003451 0.088597 0.088 Uiso 1 1 calc R U . . .
H31D H 0.631622 -0.026487 0.164035 0.088 Uiso 1 1 calc R U . . .
H31E H 0.763365 0.012541 0.210178 0.088 Uiso 1 1 calc R U . . .
C311 C 0.0577(12) 0.0810(9) 0.1365(13) 0.092(5) Uani 1 1 d . . . . .
H31F H 0.071934 0.052389 0.078282 0.138 Uiso 1 1 calc R U . . .
H31G H 0.025449 0.125509 0.110449 0.138 Uiso 1 1 calc R U . . .
H31H H -0.006367 0.059368 0.172381 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4018(10) 0.2329(5) 0.2381(8) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.7554(14) 0.4641(6) 0.1294(11) 0.073(4) Uani 1 1 d . . . . .
H8A H 0.747858 0.442819 0.060087 0.088 Uiso 1 1 calc R U . . .
H8B H 0.838965 0.488919 0.143912 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2844(11) 0.2350(5) 0.1484(8) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.202963 0.232132 0.176951 0.068 Uiso 1 1 calc R U . . .
H38B H 0.284212 0.278551 0.110773 0.068 Uiso 1 1 calc R U . . .
B1 B 1.0756(11) 0.5751(6) 0.1381(10) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.7536(11) 0.4105(6) 0.2093(10) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.834403 0.383467 0.215508 0.075 Uiso 1 1 calc R U . . .
H9B H 0.679543 0.379673 0.185918 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6426(11) 0.5142(5) 0.1294(7) 0.055(3) Uani 1 1 d . . . . .
C210 C 1.1955(12) 0.3211(8) 0.6431(13) 0.087(4) Uani 1 1 d . . . . .
H21G H 1.140562 0.327954 0.574146 0.104 Uiso 1 1 calc R U . . .
H21H H 1.218768 0.366301 0.673664 0.104 Uiso 1 1 calc R U . . .
C28A C 0.921(5) 0.188(4) 0.588(5) 0.047(7) Uani 0.5 1 d D . P C 2
H28A H 0.891572 0.172006 0.515614 0.056 Uiso 0.5 1 calc R U P C 2
H28B H 0.927014 0.148613 0.635410 0.056 Uiso 0.5 1 calc R U P C 2
C314 C 0.729(2) 0.1441(9) 0.1079(18) 0.069(6) Uani 0.72(3) 1 d . . P A 1
H31I H 0.772853 0.162639 0.174365 0.103 Uiso 0.72(3) 1 calc R U P A 1
H31J H 0.688686 0.181071 0.063573 0.103 Uiso 0.72(3) 1 calc R U P A 1
H31K H 0.792431 0.120650 0.073605 0.103 Uiso 0.72(3) 1 calc R U P A 1
C10B C 0.8921(12) 0.4943(7) 0.3800(13) 0.055(3) Uani 0.8 1 d . . P D 1
H10A H 0.901062 0.529131 0.327154 0.066 Uiso 0.8 1 calc R U P D 1
H10B H 0.884725 0.518101 0.445342 0.066 Uiso 0.8 1 calc R U P D 1
C35 C 0.6088(12) 0.2335(5) 0.3247(10) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.700691 0.237952 0.339158 0.074 Uiso 1 1 calc R U . A 1
B2 B 1.0199(12) 0.2701(8) 0.3176(9) 0.060(3) Uani 1 1 d . . . . .
C211 C 1.3185(11) 0.2838(7) 0.6297(11) 0.075(3) Uani 1 1 d . . . . .
H21I H 1.363715 0.309681 0.582815 0.112 Uiso 1 1 calc R U . . .
H21J H 1.296015 0.238783 0.600222 0.112 Uiso 1 1 calc R U . . .
H21K H 1.375299 0.279048 0.697298 0.112 Uiso 1 1 calc R U . . .
F7A F 1.051(4) 0.2008(16) 0.335(3) 0.135(8) Uani 0.5 1 d . . P B 2
C11B C 1.0096(14) 0.4509(8) 0.3973(13) 0.071(4) Uani 0.8 1 d . . P D 1
H11A H 1.012415 0.423733 0.335017 0.107 Uiso 0.8 1 calc R U P D 1
H11B H 1.006770 0.420604 0.456304 0.107 Uiso 0.8 1 calc R U P D 1
H11C H 1.087258 0.479510 0.412115 0.107 Uiso 0.8 1 calc R U P D 1
C29B C 1.0628(18) 0.1956(9) 0.6810(17) 0.054(3) Uani 0.5 1 d D . P C 1
H29A H 1.137587 0.173281 0.657953 0.065 Uiso 0.5 1 calc R U P C 1
H29B H 1.037373 0.168121 0.737571 0.065 Uiso 0.5 1 calc R U P C 1
C29A C 1.047(2) 0.2248(11) 0.5983(15) 0.054(3) Uani 0.5 1 d D . P C 2
H29C H 1.041940 0.256636 0.539189 0.065 Uiso 0.5 1 calc R U P C 2
H29D H 1.115676 0.191163 0.591287 0.065 Uiso 0.5 1 calc R U P C 2
Mo3A Mo 0.4325(13) 0.1274(6) 0.2735(8) 0.0352(2) Uani 0.0637(18) 1 d . . P A 2
C10A C 0.901(5) 0.473(3) 0.326(5) 0.055(3) Uani 0.2 1 d . . P D 2
H10C H 0.950502 0.438969 0.293393 0.066 Uiso 0.2 1 calc R U P D 2
H10D H 0.899972 0.516897 0.289738 0.066 Uiso 0.2 1 calc R U P D 2
C11A C 0.953(6) 0.480(4) 0.450(5) 0.071(4) Uani 0.2 1 d . . P D 2
H11D H 1.044991 0.492763 0.462286 0.107 Uiso 0.2 1 calc R U P D 2
H11E H 0.943047 0.436272 0.483895 0.107 Uiso 0.2 1 calc R U P D 2
H11F H 0.902664 0.514705 0.478784 0.107 Uiso 0.2 1 calc R U P D 2
F8 F 0.9139(6) 0.2873(4) 0.3589(5) 0.0727(18) Uani 1 1 d . . . . .
F5A F 1.006(5) 0.2843(15) 0.217(3) 0.089(8) Uani 0.5 1 d . . P B 2
F7B F 1.004(4) 0.2033(16) 0.283(3) 0.135(8) Uani 0.5 1 d . . P B 1
C13B C 0.395(3) 0.4052(15) 0.4296(18) 0.040(9) Uani 0.40(6) 1 d . U P E 1
H13A H 0.471119 0.402009 0.485178 0.060 Uiso 0.40(6) 1 calc R U P E 1
H13B H 0.346099 0.362602 0.425621 0.060 Uiso 0.40(6) 1 calc R U P E 1
H13C H 0.339702 0.442727 0.444103 0.060 Uiso 0.40(6) 1 calc R U P E 1
F6B F 1.132(9) 0.275(3) 0.380(8) 0.097(9) Uani 0.5 1 d . . P B 1
F6A F 1.132(9) 0.296(3) 0.378(8) 0.097(9) Uani 0.5 1 d . . P B 2
C313 C 0.792(6) 0.138(3) 0.153(5) 0.069(6) Uani 0.28(3) 1 d . . P A 2
H31L H 0.856023 0.110269 0.125939 0.103 Uiso 0.28(3) 1 calc R U P A 2
H31M H 0.821461 0.145672 0.227705 0.103 Uiso 0.28(3) 1 calc R U P A 2
H31N H 0.782627 0.181864 0.117155 0.103 Uiso 0.28(3) 1 calc R U P A 2
F9A F 0.3539(10) 0.3456(5) -0.0400(12) 0.100(4) Uani 0.843(17) 1 d . . P F 1
B3 B 0.4698(10) 0.3250(7) -0.0605(7) 0.044(2) Uani 1 1 d . . . . .
F12 F 0.5003(9) 0.3620(5) -0.1399(7) 0.103(3) Uani 1 1 d . . . . .
F10A F 0.5621(12) 0.3440(6) 0.0239(8) 0.110(4) Uani 0.824(15) 1 d . . P F 1
F11A F 0.4830(14) 0.2609(5) -0.0776(11) 0.122(5) Uani 0.874(17) 1 d . . P F 1
C13A C 0.356(3) 0.433(2) 0.429(2) 0.096(9) Uani 0.60(6) 1 d D U P E 2
H13D H 0.418702 0.436007 0.493673 0.144 Uiso 0.60(6) 1 calc R U P E 2
H13E H 0.296972 0.394435 0.433350 0.144 Uiso 0.60(6) 1 calc R U P E 2
H13F H 0.305803 0.474699 0.417211 0.144 Uiso 0.60(6) 1 calc R U P E 2
F11B F 0.346(6) 0.293(3) -0.103(4) 0.110(4) Uani 0.176(15) 1 d . . P F 2
F9B F 0.442(13) 0.350(3) 0.024(8) 0.122(5) Uani 0.126(17) 1 d . . P F 2
F10B F 0.550(6) 0.278(4) 0.009(4) 0.110(4) Uani 0.157(17) 1 d . . P F 2
C28B C 0.953(5) 0.201(4) 0.594(5) 0.047(7) Uani 0.5 1 d . . P C 1
H28C H 0.924643 0.154200 0.571502 0.056 Uiso 0.5 1 calc R U P C 1
H28D H 0.984201 0.222716 0.534655 0.056 Uiso 0.5 1 calc 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
Mo2 S22 2.530(2) . ?
Mo2 S21 2.519(2) . ?
Mo2 C26 2.262(9) . ?
Mo2 C24 2.373(10) . ?
Mo2 C25 2.288(9) . ?
Mo2 C22 1.998(10) . ?
Mo2 C27 2.302(9) . ?
Mo2 C21 1.951(12) . ?
Mo2 C23 2.368(8) . ?
Mo1 S1 2.509(2) . ?
Mo1 S2 2.546(3) . ?
Mo1 C5 2.258(9) . ?
Mo1 C4 2.309(9) . ?
Mo1 C6 2.277(9) . ?
Mo1 C2 1.943(12) . ?
Mo1 C7 2.355(10) . ?
Mo1 C1 1.993(11) . ?
Mo1 C3 2.357(9) . ?
Mo3B S31 2.516(2) . ?
Mo3B S32 2.489(2) . ?
Mo3B C32 1.958(10) . ?
Mo3B C31 2.012(11) . ?
Mo3B C34 2.351(10) . ?
Mo3B C36 2.274(9) . ?
Mo3B C37 2.306(9) . ?
Mo3B C33 2.362(9) . ?
Mo3B C35 2.295(10) . ?
S22 C212 1.803(10) . ?
S22 C213 1.799(9) . ?
S31 C39 1.823(11) . ?
S31 C310 1.828(11) . ?
S31 Mo3A 1.964(11) . ?
S1 C9 1.805(12) . ?
S1 C10B 1.878(13) . ?
S1 C10A 1.80(5) . ?
S32 C312 1.768(11) . ?
S32 C314 1.729(19) . ?
S32 C313 2.12(6) . ?
S21 C210 1.788(12) . ?
S21 C29B 1.707(18) . ?
S21 C29A 1.935(18) . ?
S2 C12 1.768(12) . ?
S2 C13B 1.61(2) . ?
S2 C13A 1.83(2) . ?
O32 C32 1.155(11) . ?
F4 B1 1.358(13) . ?
O21 C21 1.156(14) . ?
O2 C2 1.180(13) . ?
F2 B1 1.383(15) . ?
F3 B1 1.380(13) . ?
O31 C31 1.132(13) . ?
F5B B2 1.43(3) . ?
F1 B1 1.377(13) . ?
O22 C22 1.141(11) . ?
O1 C1 1.150(12) . ?
C32 Mo3A 1.775(14) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.396(15) . ?
C5 C6 1.417(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.420(15) . ?
C26 C27 1.407(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(14) . ?
C24 C23 1.424(14) . ?
C25 H25 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.422(15) . ?
C27 H27 0.9500 . ?
C27 C23 1.416(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(15) . ?
C34 C35 1.395(17) . ?
C34 Mo3A 2.618(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.425(15) . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.517(14) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 C311 1.516(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 C28A 1.48(8) . ?
C23 C28B 1.55(8) . ?
C7 H7 0.9500 . ?
C7 C3 1.409(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(15) . ?
C36 C35 1.448(16) . ?
C36 Mo3A 2.455(15) . ?
C37 H37 0.9500 . ?
C37 C33 1.440(14) . ?
C37 Mo3A 2.008(14) . ?
C312 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C33 C38 1.543(15) . ?
C33 Mo3A 2.142(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(16) . ?
C8 C3 1.537(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C210 H21G 0.9900 . ?
C210 H21H 0.9900 . ?
C210 C211 1.518(15) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.49(3) . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.48(2) . ?
C35 H35 0.9500 . ?
B2 F7A 1.41(3) . ?
B2 F8 1.359(13) . ?
B2 F5A 1.32(3) . ?
B2 F7B 1.39(4) . ?
B2 F6B 1.31(6) . ?
B2 F6A 1.39(6) . ?
C211 H21I 0.9800 . ?
C211 H21J 0.9800 . ?
C211 H21K 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C28B 1.48(6) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.62(9) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C313 H31L 0.9800 . ?
C313 H31M 0.9800 . ?
C313 H31N 0.9800 . ?
F9A B3 1.349(12) . ?
B3 F12 1.354(13) . ?
B3 F10A 1.384(14) . ?
B3 F11A 1.295(16) . ?
B3 F11B 1.46(5) . ?
B3 F9B 1.29(8) . ?
B3 F10B 1.46(6) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C28B H28C 0.9900 . ?
C28B H28D 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
S21 Mo2 S22 75.53(7) . . ?
C26 Mo2 S22 141.2(3) . . ?
C26 Mo2 S21 130.2(3) . . ?
C26 Mo2 C24 59.1(4) . . ?
C26 Mo2 C25 36.3(4) . . ?
C26 Mo2 C27 35.9(4) . . ?
C26 Mo2 C23 58.8(4) . . ?
C24 Mo2 S22 93.9(2) . . ?
C24 Mo2 S21 96.3(3) . . ?
C25 Mo2 S22 105.6(3) . . ?
C25 Mo2 S21 130.7(3) . . ?
C25 Mo2 C24 34.8(4) . . ?
C25 Mo2 C27 59.9(4) . . ?
C25 Mo2 C23 58.5(3) . . ?
C22 Mo2 S22 78.4(3) . . ?
C22 Mo2 S21 142.0(3) . . ?
C22 Mo2 C26 86.9(4) . . ?
C22 Mo2 C24 112.8(4) . . ?
C22 Mo2 C25 82.8(4) . . ?
C22 Mo2 C27 121.0(4) . . ?
C22 Mo2 C23 140.8(4) . . ?
C27 Mo2 S22 150.5(3) . . ?
C27 Mo2 S21 94.6(3) . . ?
C27 Mo2 C24 59.0(3) . . ?
C27 Mo2 C23 35.3(3) . . ?
C21 Mo2 S22 112.2(3) . . ?
C21 Mo2 S21 86.3(3) . . ?
C21 Mo2 C26 99.4(5) . . ?
C21 Mo2 C24 153.5(4) . . ?
C21 Mo2 C25 132.9(4) . . ?
C21 Mo2 C22 78.5(4) . . ?
C21 Mo2 C27 94.5(4) . . ?
C21 Mo2 C23 122.3(4) . . ?
C23 Mo2 S22 115.5(2) . . ?
C23 Mo2 S21 76.3(2) . . ?
C23 Mo2 C24 35.0(3) . . ?
S1 Mo1 S2 76.37(8) . . ?
C5 Mo1 S1 130.5(3) . . ?
C5 Mo1 S2 137.1(3) . . ?
C5 Mo1 C4 35.6(4) . . ?
C5 Mo1 C6 36.4(4) . . ?
C5 Mo1 C7 59.7(4) . . ?
C5 Mo1 C3 58.9(3) . . ?
C4 Mo1 S1 95.1(3) . . ?
C4 Mo1 S2 144.6(3) . . ?
C4 Mo1 C7 59.2(4) . . ?
C4 Mo1 C3 35.5(4) . . ?
C6 Mo1 S1 132.7(3) . . ?
C6 Mo1 S2 100.9(3) . . ?
C6 Mo1 C4 59.8(4) . . ?
C6 Mo1 C7 35.8(4) . . ?
C6 Mo1 C3 58.8(4) . . ?
C2 Mo1 S1 83.6(3) . . ?
C2 Mo1 S2 119.5(3) . . ?
C2 Mo1 C5 98.6(4) . . ?
C2 Mo1 C4 93.0(4) . . ?
C2 Mo1 C6 132.4(4) . . ?
C2 Mo1 C7 152.2(4) . . ?
C2 Mo1 C1 74.3(4) . . ?
C2 Mo1 C3 120.7(4) . . ?
C7 Mo1 S1 97.5(3) . . ?
C7 Mo1 S2 87.5(3) . . ?
C7 Mo1 C3 34.8(4) . . ?
C1 Mo1 S1 134.3(3) . . ?
C1 Mo1 S2 80.5(3) . . ?
C1 Mo1 C5 92.6(4) . . ?
C1 Mo1 C4 125.0(4) . . ?
C1 Mo1 C6 89.9(4) . . ?
C1 Mo1 C7 120.4(4) . . ?
C1 Mo1 C3 148.1(4) . . ?
C3 Mo1 S1 77.4(3) . . ?
C3 Mo1 S2 109.7(3) . . ?
S32 Mo3B S31 75.10(9) . . ?
C32 Mo3B S31 81.7(3) . . ?
C32 Mo3B S32 109.8(3) . . ?
C32 Mo3B C31 77.7(4) . . ?
C32 Mo3B C34 155.9(4) . . ?
C32 Mo3B C36 101.8(4) . . ?
C32 Mo3B C37 97.6(4) . . ?
C32 Mo3B C33 125.1(4) . . ?
C32 Mo3B C35 135.7(4) . . ?
C31 Mo3B S31 140.3(3) . . ?
C31 Mo3B S32 80.5(3) . . ?
C31 Mo3B C34 114.7(5) . . ?
C31 Mo3B C36 89.9(4) . . ?
C31 Mo3B C37 123.5(4) . . ?
C31 Mo3B C33 143.1(4) . . ?
C31 Mo3B C35 85.3(5) . . ?
C34 Mo3B S31 97.6(3) . . ?
C34 Mo3B S32 93.1(3) . . ?
C34 Mo3B C33 33.9(4) . . ?
C36 Mo3B S31 127.6(3) . . ?
C36 Mo3B S32 143.9(3) . . ?
C36 Mo3B C34 59.5(4) . . ?
C36 Mo3B C37 35.1(4) . . ?
C36 Mo3B C33 59.3(4) . . ?
C36 Mo3B C35 36.9(4) . . ?
C37 Mo3B S31 92.5(3) . . ?
C37 Mo3B S32 147.4(2) . . ?
C37 Mo3B C34 58.3(4) . . ?
C37 Mo3B C33 35.9(3) . . ?
C33 Mo3B S31 75.9(3) . . ?
C33 Mo3B S32 111.6(3) . . ?
C35 Mo3B S31 131.7(3) . . ?
C35 Mo3B S32 107.2(3) . . ?
C35 Mo3B C34 34.9(4) . . ?
C35 Mo3B C37 59.1(4) . . ?
C35 Mo3B C33 58.0(4) . . ?
C212 S22 Mo2 111.2(3) . . ?
C213 S22 Mo2 107.7(4) . . ?
C213 S22 C212 99.6(5) . . ?
C39 S31 Mo3B 100.9(4) . . ?
C39 S31 C310 102.5(5) . . ?
C39 S31 Mo3A 101.8(5) . . ?
C310 S31 Mo3B 106.5(4) . . ?
C310 S31 Mo3A 89.8(5) . . ?
C9 S1 Mo1 99.7(4) . . ?
C9 S1 C10B 106.2(7) . . ?
C10B S1 Mo1 107.3(4) . . ?
C10A S1 Mo1 117(2) . . ?
C10A S1 C9 80(2) . . ?
C312 S32 Mo3B 115.2(4) . . ?
C312 S32 C313 89.6(16) . . ?
C314 S32 Mo3B 107.8(7) . . ?
C314 S32 C312 104.4(8) . . ?
C210 S21 Mo2 112.9(4) . . ?
C210 S21 C29A 82.3(9) . . ?
C29B S21 Mo2 103.8(6) . . ?
C29B S21 C210 113.3(9) . . ?
C29A S21 Mo2 97.3(6) . . ?
C12 S2 Mo1 108.9(4) . . ?
C12 S2 C13A 92.3(13) . . ?
C13B S2 Mo1 122.5(10) . . ?
C13B S2 C12 102.4(10) . . ?
C13A S2 Mo1 109.7(12) . . ?
O32 C32 Mo3B 177.9(8) . . ?
O32 C32 Mo3A 153.8(9) . . ?
O31 C31 Mo3B 176.3(11) . . ?
S22 C212 H21A 109.5 . . ?
S22 C212 H21B 109.5 . . ?
S22 C212 H21C 109.5 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
Mo1 C5 H5 119.4 . . ?
C4 C5 Mo1 74.2(5) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 C6 108.7(10) . . ?
C6 C5 Mo1 72.5(6) . . ?
C6 C5 H5 125.7 . . ?
Mo2 C26 H26 119.5 . . ?
C25 C26 Mo2 72.8(5) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 Mo2 73.6(5) . . ?
C27 C26 H26 125.9 . . ?
C27 C26 C25 108.2(9) . . ?
Mo2 C24 H24 123.8 . . ?
C25 C24 Mo2 69.2(5) . . ?
C25 C24 H24 126.3 . . ?
C25 C24 C23 107.5(9) . . ?
C23 C24 Mo2 72.3(5) . . ?
C23 C24 H24 126.3 . . ?
Mo2 C25 H25 119.3 . . ?
C26 C25 Mo2 70.8(5) . . ?
C26 C25 H25 125.8 . . ?
C24 C25 Mo2 75.9(5) . . ?
C24 C25 C26 108.5(9) . . ?
C24 C25 H25 125.8 . . ?
O22 C22 Mo2 178.5(9) . . ?
Mo1 C4 H4 121.2 . . ?
C5 C4 Mo1 70.2(5) . . ?
C5 C4 H4 126.3 . . ?
C5 C4 C3 107.5(11) . . ?
C3 C4 Mo1 74.1(5) . . ?
C3 C4 H4 126.3 . . ?
Mo2 C27 H27 120.1 . . ?
C26 C27 Mo2 70.5(5) . . ?
C26 C27 H27 126.3 . . ?
C26 C27 C23 107.4(9) . . ?
C23 C27 Mo2 74.9(5) . . ?
C23 C27 H27 126.3 . . ?
Mo3B C34 H34 122.5 . . ?
C33 C34 Mo3B 73.5(6) . . ?
C33 C34 H34 125.3 . . ?
C33 C34 C35 109.4(10) . . ?
C33 C34 Mo3A 54.7(6) . . ?
C35 C34 Mo3B 70.3(6) . . ?
C35 C34 H34 125.3 . . ?
C35 C34 Mo3A 82.0(7) . . ?
Mo1 C6 H6 119.7 . . ?
C5 C6 Mo1 71.0(5) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 108.0(9) . . ?
C7 C6 Mo1 75.1(6) . . ?
C7 C6 H6 126.0 . . ?
O21 C21 Mo2 176.7(10) . . ?
S22 C213 H21D 109.5 . . ?
S22 C213 H21E 109.5 . . ?
S22 C213 H21F 109.5 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
O2 C2 Mo1 175.8(10) . . ?
S31 C39 H39A 109.5 . . ?
S31 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 S31 110.5(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
S31 C310 H31A 109.2 . . ?
S31 C310 H31B 109.2 . . ?
H31A C310 H31B 107.9 . . ?
C311 C310 S31 111.9(10) . . ?
C311 C310 H31A 109.2 . . ?
C311 C310 H31B 109.2 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 Mo2 72.7(5) . . ?
C24 C23 C28A 122(3) . . ?
C24 C23 C28B 129(3) . . ?
C27 C23 Mo2 69.8(5) . . ?
C27 C23 C24 108.4(8) . . ?
C27 C23 C28A 129(3) . . ?
C27 C23 C28B 121(3) . . ?
C28A C23 Mo2 126.8(18) . . ?
C28B C23 Mo2 112.9(18) . . ?
Mo1 C7 H7 123.3 . . ?
C6 C7 Mo1 69.1(5) . . ?
C6 C7 H7 126.5 . . ?
C3 C7 Mo1 72.7(6) . . ?
C3 C7 C6 106.9(10) . . ?
C3 C7 H7 126.5 . . ?
Mo3B C36 H36 119.3 . . ?
C37 C36 Mo3B 73.7(5) . . ?
C37 C36 H36 126.7 . . ?
C37 C36 C35 106.6(10) . . ?
C37 C36 Mo3A 54.9(6) . . ?
C35 C36 Mo3B 72.3(6) . . ?
C35 C36 H36 126.7 . . ?
C35 C36 Mo3A 87.3(7) . . ?
O1 C1 Mo1 176.0(10) . . ?
Mo3B C37 H37 120.7 . . ?
C36 C37 Mo3B 71.2(5) . . ?
C36 C37 H37 125.6 . . ?
C36 C37 C33 108.8(9) . . ?
C36 C37 Mo3A 90.8(7) . . ?
C33 C37 Mo3B 74.2(5) . . ?
C33 C37 H37 125.6 . . ?
C33 C37 Mo3A 74.8(6) . . ?
S32 C312 H31C 109.5 . . ?
S32 C312 H31D 109.5 . . ?
S32 C312 H31E 109.5 . . ?
H31C C312 H31D 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C310 C311 H31F 109.5 . . ?
C310 C311 H31G 109.5 . . ?
C310 C311 H31H 109.5 . . ?
H31F C311 H31G 109.5 . . ?
H31F C311 H31H 109.5 . . ?
H31G C311 H31H 109.5 . . ?
C34 C33 Mo3B 72.6(6) . . ?
C34 C33 C37 107.4(10) . . ?
C34 C33 C38 125.6(10) . . ?
C34 C33 Mo3A 93.7(7) . . ?
C37 C33 Mo3B 69.9(5) . . ?
C37 C33 C38 126.9(9) . . ?
C37 C33 Mo3A 64.8(6) . . ?
C38 C33 Mo3B 119.7(6) . . ?
C38 C33 Mo3A 105.0(7) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 C3 110.5(9) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C39 C38 C33 110.9(8) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
F4 B1 F2 109.4(9) . . ?
F4 B1 F3 108.4(10) . . ?
F4 B1 F1 109.2(9) . . ?
F3 B1 F2 109.2(10) . . ?
F1 B1 F2 108.8(10) . . ?
F1 B1 F3 111.7(10) . . ?
S1 C9 H9A 108.9 . . ?
S1 C9 H9B 108.9 . . ?
C8 C9 S1 113.4(8) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C4 C3 Mo1 70.5(5) . . ?
C4 C3 C8 125.0(11) . . ?
C7 C3 Mo1 72.5(5) . . ?
C7 C3 C4 109.0(9) . . ?
C7 C3 C8 125.7(11) . . ?
C8 C3 Mo1 118.1(7) . . ?
S21 C210 H21G 109.2 . . ?
S21 C210 H21H 109.2 . . ?
H21G C210 H21H 107.9 . . ?
C211 C210 S21 112.2(10) . . ?
C211 C210 H21G 109.2 . . ?
C211 C210 H21H 109.2 . . ?
C23 C28A H28A 111.3 . . ?
C23 C28A H28B 111.3 . . ?
C23 C28A C29A 102(4) . . ?
H28A C28A H28B 109.2 . . ?
C29A C28A H28A 111.3 . . ?
C29A C28A H28B 111.3 . . ?
S32 C314 H31I 109.5 . . ?
S32 C314 H31J 109.5 . . ?
S32 C314 H31K 109.5 . . ?
H31I C314 H31J 109.5 . . ?
H31I C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
S1 C10B H10A 109.2 . . ?
S1 C10B H10B 109.2 . . ?
H10A C10B H10B 107.9 . . ?
C11B C10B S1 112.0(11) . . ?
C11B C10B H10A 109.2 . . ?
C11B C10B H10B 109.2 . . ?
Mo3B C35 H35 120.2 . . ?
C34 C35 Mo3B 74.8(6) . . ?
C34 C35 C36 107.7(10) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 Mo3B 70.8(6) . . ?
C36 C35 H35 126.1 . . ?
F8 B2 F5B 109(2) . . ?
F8 B2 F7A 111(2) . . ?
F8 B2 F7B 108(2) . . ?
F8 B2 F6A 110(5) . . ?
F5A B2 F7A 110(2) . . ?
F5A B2 F8 113(3) . . ?
F5A B2 F6A 115(5) . . ?
F7B B2 F5B 109(2) . . ?
F6B B2 F5B 107(5) . . ?
F6B B2 F8 116(6) . . ?
F6B B2 F7B 108(3) . . ?
F6A B2 F7A 97(3) . . ?
C210 C211 H21I 109.5 . . ?
C210 C211 H21J 109.5 . . ?
C210 C211 H21K 109.5 . . ?
H21I C211 H21J 109.5 . . ?
H21I C211 H21K 109.5 . . ?
H21J C211 H21K 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
S21 C29B H29A 110.0 . . ?
S21 C29B H29B 110.0 . . ?
H29A C29B H29B 108.4 . . ?
C28B C29B S21 108(3) . . ?
C28B C29B H29A 110.0 . . ?
C28B C29B H29B 110.0 . . ?
S21 C29A H29C 107.9 . . ?
S21 C29A H29D 107.9 . . ?
C28A C29A S21 118(3) . . ?
C28A C29A H29C 107.9 . . ?
C28A C29A H29D 107.9 . . ?
H29C C29A H29D 107.2 . . ?
S31 Mo3A C34 105.3(5) . . ?
S31 Mo3A C36 153.2(7) . . ?
S31 Mo3A C37 122.7(7) . . ?
S31 Mo3A C33 93.9(5) . . ?
C32 Mo3A S31 104.4(7) . . ?
C32 Mo3A C34 146.6(8) . . ?
C32 Mo3A C36 101.0(6) . . ?
C32 Mo3A C37 116.4(6) . . ?
C32 Mo3A C33 156.8(7) . . ?
C36 Mo3A C34 53.7(4) . . ?
C37 Mo3A C34 56.9(5) . . ?
C37 Mo3A C36 34.3(4) . . ?
C37 Mo3A C33 40.4(4) . . ?
C33 Mo3A C34 31.6(4) . . ?
C33 Mo3A C36 59.4(5) . . ?
S1 C10A H10C 112.4 . . ?
S1 C10A H10D 112.4 . . ?
H10C C10A H10D 110.0 . . ?
C11A C10A S1 97(4) . . ?
C11A C10A H10C 112.4 . . ?
C11A C10A H10D 112.4 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
S2 C13B H13A 109.5 . . ?
S2 C13B H13B 109.5 . . ?
S2 C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
S32 C313 H31L 109.5 . . ?
S32 C313 H31M 109.5 . . ?
S32 C313 H31N 109.5 . . ?
H31L C313 H31M 109.5 . . ?
H31L C313 H31N 109.5 . . ?
H31M C313 H31N 109.5 . . ?
F9A B3 F12 109.4(10) . . ?
F9A B3 F10A 106.5(10) . . ?
F12 B3 F10A 104.0(11) . . ?
F12 B3 F11B 105(2) . . ?
F12 B3 F10B 129(3) . . ?
F11A B3 F9A 117.1(12) . . ?
F11A B3 F12 110.3(10) . . ?
F11A B3 F10A 108.8(12) . . ?
F11B B3 F10B 110(4) . . ?
F9B B3 F12 125(4) . . ?
F9B B3 F11B 100(6) . . ?
F9B B3 F10B 84(6) . . ?
S2 C13A H13D 109.5 . . ?
S2 C13A H13E 109.5 . . ?
S2 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C23 C28B H28C 108.4 . . ?
C23 C28B H28D 108.4 . . ?
C29B C28B C23 115(5) . . ?
C29B C28B H28C 108.4 . . ?
C29B C28B H28D 108.4 . . ?
H28C C28B H28D 107.5 . . ?

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
Mo2 S21 C210 C211 -174.8(10) . . . . ?
Mo2 S21 C29B C28B 46(3) . . . . ?
Mo2 C26 C25 C24 -67.2(7) . . . . ?
Mo2 C26 C27 C23 66.4(6) . . . . ?
Mo2 C24 C25 C26 63.9(6) . . . . ?
Mo2 C24 C23 C27 -61.0(6) . . . . ?
Mo2 C24 C23 C28A 123(2) . . . . ?
Mo2 C24 C23 C28B 106(2) . . . . ?
Mo2 C27 C23 C24 62.9(6) . . . . ?
Mo2 C27 C23 C28A -122(2) . . . . ?
Mo2 C27 C23 C28B -105(2) . . . . ?
Mo2 C23 C28A C29A -31(5) . . . . ?
Mo2 C23 C28B C29B 33(4) . . . . ?
Mo1 S1 C9 C8 47.0(10) . . . . ?
Mo1 S1 C10B C11B -171.3(11) . . . . ?
Mo1 S1 C10A C11A 108(3) . . . . ?
Mo1 C5 C4 C3 65.2(6) . . . . ?
Mo1 C5 C6 C7 -66.6(7) . . . . ?
Mo1 C4 C3 C7 62.7(7) . . . . ?
Mo1 C4 C3 C8 -111.2(9) . . . . ?
Mo1 C6 C7 C3 -63.3(7) . . . . ?
Mo1 C7 C3 C4 -61.4(6) . . . . ?
Mo1 C7 C3 C8 112.4(10) . . . . ?
Mo3B S31 C39 C38 -49.3(8) . . . . ?
Mo3B S31 C310 C311 170.8(9) . . . . ?
Mo3B C34 C33 C37 61.6(6) . . . . ?
Mo3B C34 C33 C38 -114.4(9) . . . . ?
Mo3B C34 C35 C36 -63.5(7) . . . . ?
Mo3B C36 C37 C33 -65.2(7) . . . . ?
Mo3B C36 C35 C34 66.2(7) . . . . ?
Mo3B C37 C33 C34 -63.4(7) . . . . ?
Mo3B C37 C33 C38 112.6(9) . . . . ?
Mo3B C33 C38 C39 -21.5(12) . . . . ?
S31 C39 C38 C33 47.7(11) . . . . ?
S21 C29B C28B C23 -54(4) . . . . ?
O32 C32 Mo3A S31 -63(2) . . . . ?
O32 C32 Mo3A C34 144.7(17) . . . . ?
O32 C32 Mo3A C36 108(2) . . . . ?
O32 C32 Mo3A C37 75(2) . . . . ?
O32 C32 Mo3A C33 78(3) . . . . ?
C5 C4 C3 Mo1 -62.7(6) . . . . ?
C5 C4 C3 C7 0.0(11) . . . . ?
C5 C4 C3 C8 -173.8(9) . . . . ?
C5 C6 C7 Mo1 63.9(6) . . . . ?
C5 C6 C7 C3 0.6(11) . . . . ?
C26 C27 C23 Mo2 -63.5(6) . . . . ?
C26 C27 C23 C24 -0.6(10) . . . . ?
C26 C27 C23 C28A 175(2) . . . . ?
C26 C27 C23 C28B -169(2) . . . . ?
C24 C23 C28A C29A -123(3) . . . . ?
C24 C23 C28B C29B -53(4) . . . . ?
C25 C26 C27 Mo2 -65.1(6) . . . . ?
C25 C26 C27 C23 1.3(11) . . . . ?
C25 C24 C23 Mo2 60.7(6) . . . . ?
C25 C24 C23 C27 -0.4(10) . . . . ?
C25 C24 C23 C28A -176(2) . . . . ?
C25 C24 C23 C28B 166(2) . . . . ?
C4 C5 C6 Mo1 66.0(7) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
C27 C26 C25 Mo2 65.6(7) . . . . ?
C27 C26 C25 C24 -1.6(11) . . . . ?
C27 C23 C28A C29A 62(5) . . . . ?
C27 C23 C28B C29B 113(4) . . . . ?
C34 C33 C38 C39 67.6(13) . . . . ?
C6 C5 C4 Mo1 -64.9(6) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C6 C7 C3 Mo1 61.0(6) . . . . ?
C6 C7 C3 C4 -0.4(11) . . . . ?
C6 C7 C3 C8 173.4(9) . . . . ?
C39 S31 C310 C311 65.3(11) . . . . ?
C310 S31 C39 C38 60.5(9) . . . . ?
C23 C24 C25 Mo2 -62.7(6) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C28A C29A S21 49(5) . . . . ?
C36 C37 C33 Mo3B 63.2(7) . . . . ?
C36 C37 C33 C34 -0.1(11) . . . . ?
C36 C37 C33 C38 175.8(9) . . . . ?
C36 C37 C33 Mo3A 85.6(8) . . . . ?
C37 C36 C35 Mo3B -66.2(7) . . . . ?
C37 C36 C35 C34 -0.1(12) . . . . ?
C37 C33 C38 C39 -107.7(11) . . . . ?
C33 C34 C35 Mo3B 63.5(7) . . . . ?
C33 C34 C35 C36 0.0(12) . . . . ?
C9 S1 C10B C11B -65.4(13) . . . . ?
C9 S1 C10A C11A -156(4) . . . . ?
C9 C8 C3 Mo1 25.6(15) . . . . ?
C9 C8 C3 C4 110.5(12) . . . . ?
C9 C8 C3 C7 -62.4(15) . . . . ?
C3 C8 C9 S1 -49.7(14) . . . . ?
C210 S21 C29B C28B -77(3) . . . . ?
C10B S1 C9 C8 -64.3(10) . . . . ?
C35 C34 C33 Mo3B -61.5(7) . . . . ?
C35 C34 C33 C37 0.1(11) . . . . ?
C35 C34 C33 C38 -176.0(9) . . . . ?
C35 C34 C33 Mo3A -64.6(9) . . . . ?
C35 C36 C37 Mo3B 65.3(7) . . . . ?
C35 C36 C37 C33 0.1(11) . . . . ?
C35 C36 C37 Mo3A 74.4(9) . . . . ?
C29B S21 C210 C211 -57.1(15) . . . . ?
C29A S21 C210 C211 -80.1(13) . . . . ?
Mo3A S31 C39 C38 -32.0(9) . . . . ?
Mo3A S31 C310 C311 167.3(10) . . . . ?
Mo3A C34 C33 C37 64.7(7) . . . . ?
Mo3A C34 C33 C38 -111.4(10) . . . . ?
Mo3A C34 C35 C36 -48.2(8) . . . . ?
Mo3A C36 C37 C33 -74.2(7) . . . . ?
Mo3A C36 C35 C34 52.0(8) . . . . ?
Mo3A C37 C33 C34 -85.8(8) . . . . ?
Mo3A C37 C33 C38 90.2(10) . . . . ?
Mo3A C33 C38 C39 -38.2(11) . . . . ?
C10A S1 C9 C8 -68(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_jv201027mo1_10_cu_100k-gg
_database_code_depnum_ccdc_archive 'CCDC 2244385'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H21 Mo O2 S2, B F4'
_chemical_formula_sum            'C15 H21 B F4 Mo O2 S2'
_chemical_formula_weight         480.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H21 Mo S2 O2 B F4'
_chemical_oxdiff_usercomment     'store in inert, 2 crystal'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.24110(10)
_cell_length_b                   12.0733(2)
_cell_length_c                   18.5383(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8780(10)
_cell_angle_gamma                90
_cell_volume                     1837.83(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12516
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.2970
_cell_measurement_theta_min      4.3750
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    8.389
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -3 -5 0.0775
1 8 -3 0.0388
-3 -6 5 0.0506
-3 6 3 0.0376
4 0 -8 0.0881
-2 -1 -11 0.0996
-5 0 3 0.0797
4 1 7 0.0381
1 -7 4 0.0301
-2 -6 6 0.0323
0 7 -5 0.0483
1 -4 10 0.0192
0 -7 -4 0.0646
1 -6 -7 0.0720
3 -3 7 0.0292

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.5241 -2.9551 -5.3848 -0.3845 0.0953 -0.9182
0.7959 7.5431 -2.8715 0.9412 -0.2259 -0.2510
-2.9065 -5.8088 5.2988 -0.7174 0.1708 0.6754
-3.1467 6.1714 2.7631 0.7824 -0.1902 0.5930
4.1749 -0.0631 -8.3003 0.0499 0.1945 -0.9796
-1.5165 -1.0266 -11.1015 0.2308 0.9562 -0.1801
-5.2795 -0.4921 2.8035 0.0726 0.3136 0.9468
3.9401 1.0576 7.1931 -0.2179 -0.9095 -0.3541
0.6468 -7.3637 3.7097 -0.9982 0.0270 0.0533
-1.9948 -6.1132 6.4184 -0.8186 0.0237 0.5739
0.2736 7.1781 -4.8282 0.9700 -0.0254 -0.2419
1.2621 -3.6566 9.9838 -0.7478 -0.6370 0.1873
0.0486 -7.4347 -3.7775 -0.7852 0.6039 -0.1368
0.6394 -6.4330 -6.8050 -0.6091 0.7127 -0.3481
3.4789 -2.8037 7.3690 -0.6634 -0.6992 -0.2663

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         4.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  27.00   0.50    0.05    --  -47.70  19.00 -30.00  104
  2  ω     -2.00  28.00   0.50    0.05    --  -47.70  19.00-150.00   60
  3  ω    -42.00 -14.00   0.50    0.17    --  -86.25  37.00 -30.00   56
  4  ω    -39.00 -13.00   0.50    0.17    --  -86.25  37.00   0.00   52
  5  ω    -41.00 -13.00   0.50    0.17    --  -86.25  37.00  60.00   56
  6  ω    -91.00 -17.00   0.50    0.05    --  -47.70 132.00  13.00  148
  7  ω    -85.00 -14.00   0.50    0.17    --  -86.25 125.00   0.00  142
  8  ω    -94.00 -19.00   0.50    0.05    --  -47.70 136.00-169.00  150
  9  ω    -26.00  13.00   0.50    0.05    --   47.70 -19.00-150.00   78
 10  ω     61.00  87.00   0.50    0.17    --  107.74 -77.00-180.00   52
 11  ω     47.00  72.00   0.50    0.17    --  107.74-125.00-180.00   50
 12  ω     85.00 111.00   0.50    0.17    --  107.74-125.00-180.00   52
 13  ω     38.00  99.00   0.50    0.05    --   47.70-132.00 -56.00  122
 14  ω     38.00 117.00   0.50    0.17    --  107.74-132.00 -56.00  158
 15  ω     35.00  60.00   0.50    0.17    --  107.74 -57.00  60.00   50
 16  ω     36.00  66.00   0.50    0.17    --  107.74 -57.00   0.00   60
 17  ω     41.00 101.00   0.50    0.05    --   47.70-136.00 126.00  120
 18  ω     72.00 119.00   0.50    0.17    --  107.74-136.00 126.00   94
 19  ω     41.00 103.00   0.50    0.17    --  107.74 -77.00 150.00  124
 20  ω     35.00  92.00   0.50    0.17    --  107.74 -77.00 120.00  114
 21  ω    128.00 177.00   0.50    0.17    --  107.74  37.00 -60.00   98
 22  ω     97.00 178.00   0.50    0.17    --  107.74  57.00   0.00  162
 23  ω     95.00 125.00   0.50    0.17    --  107.74  37.00 -60.00   60
 24  ω     88.00 175.00   0.50    0.17    --  107.74 136.00-169.00  174
 25  ω    -94.00 -19.00   0.50    0.17    --  -86.25 136.00-169.00  150
 26  ω   -119.00 -69.00   0.50    0.05    --  -47.70-132.00 -56.00  100
 27  ω   -118.00 -74.00   0.50    0.05    --  -47.70-125.00-180.00   88
 28  ω   -159.00 -69.00   0.50    0.17    --  -86.25-132.00 -56.00  180
 29  ω   -119.00 -66.00   0.50    0.05    --  -47.70-136.00 126.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388815000
_diffrn_orient_matrix_UB_12      0.1188093000
_diffrn_orient_matrix_UB_13      -0.0264676000
_diffrn_orient_matrix_UB_21      -0.0918420000
_diffrn_orient_matrix_UB_22      -0.0466318000
_diffrn_orient_matrix_UB_23      -0.0692732000
_diffrn_orient_matrix_UB_31      -0.1589031000
_diffrn_orient_matrix_UB_32      -0.0020024000
_diffrn_orient_matrix_UB_33      0.0381127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3083
_reflns_number_total             3249
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.9189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C11(H11A,H11B), C9(H9A,H9B), C10(H10A,H10B),
 C8(H8A,H8B), C14(H14A,H14B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C3(H3), C6(H6), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
Mo Mo 0.35470(2) 0.71325(2) 0.46487(2) 0.01203(8) Uani 1 1 d . . . . .
S1 S 0.13728(5) 0.63127(5) 0.53833(2) 0.01470(13) Uani 1 1 d . . . . .
S2 S 0.18117(6) 0.59322(4) 0.37617(3) 0.01449(12) Uani 1 1 d . . . . .
F4 F 0.62605(16) 0.42287(13) 0.09657(7) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.53758(16) 0.46600(15) 0.20579(8) 0.0358(4) Uani 1 1 d . . . . .
F2 F 0.77568(18) 0.37590(15) 0.20039(8) 0.0405(4) Uani 1 1 d . . . . .
F3 F 0.75591(19) 0.55522(14) 0.16615(9) 0.0418(4) Uani 1 1 d . . . . .
O2 O 0.57394(18) 0.62645(15) 0.59778(9) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.63421(18) 0.58305(15) 0.39885(9) 0.0239(4) Uani 1 1 d . . . . .
C12 C 0.0052(3) 0.6689(2) 0.33103(12) 0.0218(5) Uani 1 1 d . . . . .
H12A H -0.094547 0.622985 0.329666 0.026 Uiso 1 1 calc R U . . .
H12B H -0.014139 0.738646 0.357050 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4876(2) 0.65321(19) 0.54887(12) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.5265(3) 0.62713(19) 0.42228(12) 0.0181(5) Uani 1 1 d . . . . .
C5 C 0.2627(3) 0.87875(19) 0.40350(13) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.178219 0.880970 0.365334 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2777(3) 0.5725(2) 0.29144(11) 0.0224(5) Uani 1 1 d . . . . .
H15A H 0.367950 0.625768 0.287711 0.027 Uiso 1 1 calc R U . . .
H15B H 0.321069 0.496336 0.288738 0.027 Uiso 1 1 calc R U . . .
C11 C -0.0601(3) 0.7037(2) 0.52378(12) 0.0198(5) Uani 1 1 d . . . . .
H11A H -0.062365 0.751502 0.480335 0.024 Uiso 1 1 calc R U . . .
H11B H -0.150474 0.649604 0.517047 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5149(3) 0.8646(2) 0.46560(14) 0.0225(5) Uani 1 1 d . . . . .
H7 H 0.629023 0.856471 0.476376 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3981(3) 0.88445(19) 0.51672(13) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.419821 0.890098 0.567740 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0059(3) 0.7094(2) 0.65529(13) 0.0236(5) Uani 1 1 d . . . . .
H9A H 0.017309 0.756748 0.699014 0.028 Uiso 1 1 calc R U . . .
H9B H -0.059004 0.643202 0.665809 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4301(3) 0.85935(19) 0.39586(13) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.477204 0.845264 0.351738 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2439(3) 0.89410(19) 0.47743(13) 0.0201(5) Uani 1 1 d . . . . .
H4 H 0.144029 0.908600 0.497715 0.024 Uiso 1 1 calc R U . . .
C10 C -0.0762(3) 0.7732(2) 0.59132(13) 0.0234(5) Uani 1 1 d . . . . .
H10A H -0.192439 0.785882 0.598349 0.028 Uiso 1 1 calc R U . . .
H10B H -0.022668 0.845960 0.586596 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1727(3) 0.6754(2) 0.63324(12) 0.0219(5) Uani 1 1 d . . . . .
H8A H 0.218029 0.613779 0.663913 0.026 Uiso 1 1 calc R U . . .
H8B H 0.249394 0.738575 0.637821 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1431(3) 0.5923(2) 0.23181(12) 0.0229(5) Uani 1 1 d . . . . .
H14A H 0.070383 0.527065 0.226127 0.028 Uiso 1 1 calc R U . . .
H14B H 0.189579 0.606524 0.185163 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0500(3) 0.6931(2) 0.25505(13) 0.0259(5) Uani 1 1 d . . . . .
H13A H 0.118731 0.760244 0.254619 0.031 Uiso 1 1 calc R U . . .
H13B H -0.049269 0.704866 0.221964 0.031 Uiso 1 1 calc R U . . .
B1 B 0.6746(3) 0.4556(2) 0.16790(14) 0.0198(5) 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
Mo S1 2.5416(5) . ?
Mo S2 2.5396(5) . ?
Mo C2 1.965(2) . ?
Mo C1 1.975(2) . ?
Mo C5 2.390(2) . ?
Mo C7 2.254(2) . ?
Mo C3 2.295(2) . ?
Mo C6 2.295(2) . ?
Mo C4 2.386(2) . ?
S1 C11 1.846(2) . ?
S1 C8 1.838(2) . ?
S2 C12 1.853(2) . ?
S2 C15 1.837(2) . ?
F4 B1 1.405(3) . ?
F1 B1 1.385(3) . ?
F2 B1 1.377(3) . ?
F3 B1 1.379(3) . ?
O2 C2 1.150(3) . ?
O1 C1 1.151(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(3) . ?
C5 C4 1.405(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.523(3) . ?
C7 H7 0.9500 . ?
C7 C3 1.427(3) . ?
C7 C6 1.418(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(4) . ?
C9 C8 1.523(3) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.520(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 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
S2 Mo S1 74.982(16) . . ?
C2 Mo S1 78.61(6) . . ?
C2 Mo S2 123.22(7) . . ?
C2 Mo C1 75.66(9) . . ?
C2 Mo C5 144.93(9) . . ?
C2 Mo C7 90.44(9) . . ?
C2 Mo C3 86.78(9) . . ?
C2 Mo C6 124.48(9) . . ?
C2 Mo C4 116.90(9) . . ?
C1 Mo S1 124.84(7) . . ?
C1 Mo S2 79.87(6) . . ?
C1 Mo C5 117.32(8) . . ?
C1 Mo C7 89.42(9) . . ?
C1 Mo C3 123.39(9) . . ?
C1 Mo C6 86.81(9) . . ?
C1 Mo C4 144.52(8) . . ?
C5 Mo S1 111.78(5) . . ?
C5 Mo S2 91.75(6) . . ?
C7 Mo S1 138.75(6) . . ?
C7 Mo S2 139.81(6) . . ?
C7 Mo C5 59.13(8) . . ?
C7 Mo C3 36.57(9) . . ?
C7 Mo C6 36.30(9) . . ?
C7 Mo C4 59.07(8) . . ?
C3 Mo S1 102.60(6) . . ?
C3 Mo S2 147.60(6) . . ?
C3 Mo C5 58.55(9) . . ?
C3 Mo C6 60.10(8) . . ?
C3 Mo C4 35.11(8) . . ?
C6 Mo S1 146.56(6) . . ?
C6 Mo S2 104.00(6) . . ?
C6 Mo C5 35.16(8) . . ?
C6 Mo C4 58.34(8) . . ?
C4 Mo S1 90.64(5) . . ?
C4 Mo S2 112.73(6) . . ?
C4 Mo C5 34.21(8) . . ?
C11 S1 Mo 112.95(8) . . ?
C8 S1 Mo 109.78(8) . . ?
C8 S1 C11 93.94(10) . . ?
C12 S2 Mo 112.77(8) . . ?
C15 S2 Mo 111.73(8) . . ?
C15 S2 C12 93.44(10) . . ?
S2 C12 H12A 110.6 . . ?
S2 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 S2 105.77(15) . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
O2 C2 Mo 173.83(19) . . ?
O1 C1 Mo 175.10(19) . . ?
Mo C5 H5 124.1 . . ?
C6 C5 Mo 68.76(13) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 Mo 72.71(13) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 108.0(2) . . ?
S2 C15 H15A 110.7 . . ?
S2 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C14 C15 S2 105.02(14) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
S1 C11 H11A 110.5 . . ?
S1 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C10 C11 S1 106.13(16) . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
Mo C7 H7 119.1 . . ?
C3 C7 Mo 73.27(13) . . ?
C3 C7 H7 126.1 . . ?
C6 C7 Mo 73.44(13) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C3 107.77(19) . . ?
Mo C3 H3 119.4 . . ?
C7 C3 Mo 70.17(13) . . ?
C7 C3 H3 126.3 . . ?
C4 C3 Mo 75.96(14) . . ?
C4 C3 C7 107.4(2) . . ?
C4 C3 H3 126.3 . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C8 C9 C10 106.16(18) . . ?
Mo C6 H6 119.5 . . ?
C5 C6 Mo 76.08(13) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 Mo 70.26(13) . . ?
C7 C6 C5 108.0(2) . . ?
C7 C6 H6 126.0 . . ?
Mo C4 H4 124.0 . . ?
C5 C4 Mo 73.09(13) . . ?
C5 C4 C3 108.84(19) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 Mo 68.93(13) . . ?
C3 C4 H4 125.6 . . ?
C11 C10 C9 107.3(2) . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
S1 C8 H8A 110.7 . . ?
S1 C8 H8B 110.7 . . ?
C9 C8 S1 105.17(15) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C15 C14 C13 105.95(19) . . ?
H14A C14 H14B 108.7 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C12 C13 C14 106.2(2) . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
F1 B1 F4 108.90(18) . . ?
F2 B1 F4 109.2(2) . . ?
F2 B1 F1 109.3(2) . . ?
F2 B1 F3 110.0(2) . . ?
F3 B1 F4 108.8(2) . . ?
F3 B1 F1 110.6(2) . . ?

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
Mo S1 C11 C10 -105.20(15) . . . . ?
Mo S1 C8 C9 135.12(14) . . . . ?
Mo S2 C12 C13 104.28(16) . . . . ?
Mo S2 C15 C14 -133.96(15) . . . . ?
Mo C5 C6 C7 -63.47(16) . . . . ?
Mo C5 C4 C3 59.95(16) . . . . ?
Mo C7 C3 C4 -67.48(16) . . . . ?
Mo C7 C6 C5 67.32(16) . . . . ?
Mo C3 C4 C5 -62.56(17) . . . . ?
S1 C11 C10 C9 -33.7(2) . . . . ?
S2 C12 C13 C14 37.1(2) . . . . ?
S2 C15 C14 C13 42.2(2) . . . . ?
C12 S2 C15 C14 -17.77(19) . . . . ?
C15 S2 C12 C13 -11.03(18) . . . . ?
C15 C14 C13 C12 -52.4(2) . . . . ?
C11 S1 C8 C9 19.01(18) . . . . ?
C7 C3 C4 Mo 63.60(16) . . . . ?
C7 C3 C4 C5 1.0(3) . . . . ?
C3 C7 C6 Mo -65.75(16) . . . . ?
C3 C7 C6 C5 1.6(3) . . . . ?
C6 C5 C4 Mo -60.02(16) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C6 C7 C3 Mo 65.87(16) . . . . ?
C6 C7 C3 C4 -1.6(3) . . . . ?
C4 C5 C6 Mo 62.54(16) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C10 C9 C8 S1 -41.4(2) . . . . ?
C8 S1 C11 C10 8.23(18) . . . . ?
C8 C9 C10 C11 49.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.175
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# 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_jv201111mo_10_cu_100k-gg
_database_code_depnum_ccdc_archive 'CCDC 2244386'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H11 Mo N2 O2, C F3 O3 S'
_chemical_formula_sum            'C12 H11 F3 Mo N2 O5 S'
_chemical_formula_weight         448.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 F3 Mo N2 O5 S '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.89540(10)
_cell_length_b                   10.32310(10)
_cell_length_c                   14.51370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.3980(10)
_cell_angle_gamma                90
_cell_volume                     1632.38(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37750
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0020
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    8.335
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -5 -5 0.0425
6 4 1 0.0598
-5 4 4 0.0136
-5 -4 -2 0.0365
-2 1 -9 0.0059
1 7 -1 0.0413
1 -1 9 0.0286
0 0 -9 0.0110
0 0 9 0.0194
2 -2 -9 0.0203
4 2 -8 0.0320

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.4717 -4.7552 -4.7901 -0.1689 -0.6931 -0.7008
5.9588 3.5127 1.1346 -0.1584 -0.6662 0.7287
-4.5883 3.9945 4.4954 0.1974 0.8133 0.5473
-5.3043 -4.2168 -1.8834 0.1287 0.5442 -0.8290
-1.7836 1.2365 -8.9325 0.9198 -0.2205 -0.3245
1.0048 6.6207 -0.5526 0.4939 -0.1215 0.8610
1.2451 -0.5798 9.2262 -0.8633 0.3052 0.4019
-0.1674 -0.4966 -9.3905 0.7340 -0.4522 -0.5067
0.0987 0.2834 9.4103 -0.7480 0.4607 0.4777
1.8886 -1.7683 -8.7483 0.4694 -0.6810 -0.5620
3.6606 2.0509 -7.5601 0.5650 -0.8236 0.0499

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 120.00   0.50    0.11    --   47.70  63.00-147.33  178
  2  ω     31.00 120.00   0.50    0.11    --   47.70  62.00-112.38  178
  3  ω     32.00 120.00   0.50    0.11    --   47.70  59.00 -24.65  176
  4  ω     33.00 120.00   0.50    0.11    --   47.70  57.00   0.00  174
  5  ω     33.00 120.00   0.50    0.11    --   47.70  57.00  30.00  174
  6  ω     33.00 120.00   0.50    0.11    --   47.70  57.00  60.00  174
  7  ω     33.00 120.00   0.50    0.11    --   47.70  57.00  90.00  174
  8  ω     33.00 120.00   0.50    0.11    --   47.70  57.00 120.00  174
  9  ω     33.00 120.00   0.50    0.11    --   47.70  57.00 150.00  174
 10  ω     31.00 120.00   0.50    0.11    --   47.70  63.00 176.22  178
 11  ω    -86.00 -13.00   0.50    0.11    --  -47.70 125.00  30.00  146
 12  ω    -83.00 -58.00   0.50    0.43    --  -86.25  87.00  26.00   50
 13  ω    -75.00  25.00   0.50    0.11    --  -47.70  87.00  26.00  200
 14  ω    -42.00  26.00   0.50    0.11    --  -47.70  37.00 -30.00  136
 15  ω    102.00 176.00   0.50    0.43    --  107.74  77.00  90.00  148
 16  ω     96.00 172.00   0.50    0.43    --  107.74  57.00  60.00  152
 17  ω    103.00 174.00   0.50    0.43    --  107.74  37.00   0.00  142
 18  ω    140.00 177.00   0.50    0.43    --  107.74  37.00 -60.00   74
 19  ω    135.00 178.00   0.50    0.43    --  107.74  57.00-140.71   86
 20  ω     93.00 129.00   0.50    0.43    --  107.74  57.00-140.71   72
 21  ω     96.00 177.00   0.50    0.43    --  107.74  37.00-180.00  162
 22  ω    134.00 178.00   0.50    0.43    --  107.74  19.00 -90.00   88
 23  ω     99.00 136.00   0.50    0.43    --  107.74  37.00 -60.00   74
 24  ω    133.00 176.00   0.50    0.43    --  107.74  37.00 120.00   86
 25  ω    101.00 178.00   0.50    0.43    --  107.74  87.00  26.00  154
 26  ω     76.00 104.00   0.50    0.43    --  107.74 -77.00 120.00   56
 27  ω     41.00  73.00   0.50    0.43    --  107.74 -77.00 120.00   64
 28  ω     36.00  66.00   0.50    0.43    --  107.74 -57.00 150.00   60
 29  ω     35.00  81.00   0.50    0.43    --  107.74 -77.00   0.00   92
 30  ω     36.00  64.00   0.50    0.43    --  107.74 -57.00   0.00   56
 31  ω     37.00  66.00   0.50    0.43    --  107.74 -57.00 120.00   58
 32  ω     39.00  70.00   0.50    0.43    --  107.74 -77.00 -30.00   62
 33  ω     37.00  65.00   0.50    0.43    --  107.74 -57.00 -90.00   56
 34  ω     35.00  61.00   0.50    0.43    --  107.74 -57.00-120.00   52
 35  ω     40.00  65.00   0.50    0.43    --  107.74 -57.00-180.00   50
 36  ω     35.00 135.00   0.50    0.43    --  107.74 -87.00 -90.00  200
 37  ω     82.00 110.00   0.50    0.43    --  107.74-120.00-179.54   56
 38  ω     43.00 124.00   0.50    0.43    --  107.74-141.00 -90.07  162
 39  ω     70.00 110.00   0.50    0.43    --  107.74-125.00  30.00   80
 40  ω     36.00  61.00   0.50    0.43    --  107.74-125.00  30.00   50
 41  ω     40.00 117.00   0.50    0.43    --  107.74-134.00 102.33  154
 42  ω     37.00 106.00   0.50    0.43    --  107.74 -99.00  90.00  138
 43  ω     38.00  75.00   0.50    0.43    --  107.74 -99.00 120.00   74
 44  ω     38.00 103.00   0.50    0.43    --  107.74 -99.00 -90.00  130
 45  ω    -21.00  75.00   0.50    0.11    --   47.70 -87.00 -90.00  192
 46  ω   -119.00 -33.00   0.50    0.11    --  -47.70 -57.00-150.00  172
 47  ω   -119.00 -33.00   0.50    0.11    --  -47.70 -57.00-120.00  172
 48  ω   -120.00 -34.00   0.50    0.11    --  -47.70 -43.00-100.87  172
 49  ω   -121.00 -35.00   0.50    0.11    --  -47.70 -37.00 -30.00  172
 50  ω   -121.00 -35.00   0.50    0.11    --  -47.70 -37.00 120.00  172
 51  ω    -97.00 -71.00   0.50    0.43    --  -86.25 -64.00 116.41   52
 52  ω   -159.00 -69.00   0.50    0.43    --  -86.25 -63.00 160.29  180
 53  ω   -159.00 -69.00   0.50    0.43    --  -86.25 -63.00  16.68  180
 54  ω    -98.00 -71.00   0.50    0.43    --  -86.25 -63.00  47.32   54
 55  ω   -159.00 -69.00   0.50    0.43    --  -86.25 -62.00  59.99  180
 56  ω   -159.00 -69.00   0.50    0.43    --  -86.25 -63.00 -21.67  180
 57  ω    -95.00 -69.00   0.50    0.43    --  -86.25 -62.00 -30.91   52
 58  ω   -159.00 -69.00   0.50    0.43    --  -86.25 -63.00 -53.34  180
 59  ω   -157.00-119.00   0.50    0.43    --  -86.25 -62.00 -30.91   76
 60  ω    -96.00 -70.00   0.50    0.43    --  -86.25 -61.00 -47.70   52
 61  ω   -159.00 -70.00   0.50    0.43    --  -86.25 -61.00  20.96  178
 62  ω   -159.00 -70.00   0.50    0.43    --  -86.25 -61.00 -86.58  178
 63  ω    -94.00 -69.00   0.50    0.43    --  -86.25 -63.00-165.70   50
 64  ω    -96.00 -70.00   0.50    0.43    --  -86.25 -61.00-125.15   52
 65  ω   -158.00 -70.00   0.50    0.43    --  -86.25 -60.00  91.48  176
 66  ω   -158.00 -70.00   0.50    0.43    --  -86.25 -60.00 143.63  176
 67  ω   -158.00 -70.00   0.50    0.43    --  -86.25 -60.00 137.13  176
 68  ω   -158.00 -70.00   0.50    0.43    --  -86.25 -60.00  77.63  176
 69  ω   -159.00 -71.00   0.50    0.43    --  -86.25 -57.00  30.00  176
 70  ω   -159.00 -71.00   0.50    0.43    --  -86.25 -57.00  -6.00  176
 71  ω   -155.00 -70.00   0.50    0.43    --  -86.25 -60.00 -69.11  170
 72  ω   -158.00 -70.00   0.50    0.43    --  -86.25 -60.00-149.06  176
 73  ω    -99.00 -70.00   0.50    0.43    --  -86.25 -59.00-116.27   58
 74  ω   -104.00 -71.00   0.50    0.43    --  -86.25 -56.00-113.18   66
 75  ω    -96.00 -71.00   0.50    0.43    --  -86.25 -57.00-143.94   50
 76  ω   -131.00-105.00   0.50    0.43    --  -86.25 -57.00-143.94   52
 77  ω    -97.00 -71.00   0.50    0.43    --  -86.25 -57.00 120.00   52
 78  ω   -159.00 -71.00   0.50    0.43    --  -86.25 -56.00 163.12  176
 79  ω   -159.00 -71.00   0.50    0.43    --  -86.25 -57.00 -16.53  176
 80  ω   -159.00 -79.00   0.50    0.43    --  -86.25 -87.00 -90.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561230000
_diffrn_orient_matrix_UB_12      0.0763339000
_diffrn_orient_matrix_UB_13      -0.0812007000
_diffrn_orient_matrix_UB_21      -0.1240977000
_diffrn_orient_matrix_UB_22      0.0046654000
_diffrn_orient_matrix_UB_23      0.0501160000
_diffrn_orient_matrix_UB_31      0.0378768000
_diffrn_orient_matrix_UB_32      0.1281807000
_diffrn_orient_matrix_UB_33      0.0465093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2761
_reflns_number_total             2882
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+0.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0403
_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.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C6(H6), C4(H4)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C11(H11a,H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_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
Mo Mo 0.32260(2) 0.27271(2) 0.37621(2) 0.01234(5) Uani 1 1 d . . . . .
S1 S 0.14056(4) -0.23058(4) 0.42078(3) 0.01565(9) Uani 1 1 d . . . . .
F1 F 0.35254(9) -0.34013(10) 0.38311(8) 0.0302(2) Uani 1 1 d . . . . .
F2 F 0.31592(10) -0.16802(13) 0.30562(8) 0.0446(3) Uani 1 1 d . . . . .
O5 O 0.10633(11) -0.09636(12) 0.42770(8) 0.0240(3) Uani 1 1 d . . . . .
F3 F 0.36708(10) -0.15371(12) 0.44811(9) 0.0440(3) Uani 1 1 d . . . . .
O1 O 0.55237(11) 0.45037(12) 0.35010(9) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.54503(11) 0.08552(13) 0.34894(9) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.14544(13) -0.29936(13) 0.50672(9) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.08397(12) -0.29880(15) 0.34549(9) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.24455(12) 0.40098(13) 0.27305(9) 0.0167(3) Uani 1 1 d . . . . .
N1 N 0.23365(12) 0.13882(13) 0.28218(9) 0.0172(3) Uani 1 1 d . . . . .
C10 C 0.20013(14) 0.47104(16) 0.22237(11) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.18024(14) 0.06461(16) 0.24000(10) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.46662(15) 0.38681(16) 0.35673(11) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.27255(15) 0.39155(16) 0.50344(10) 0.0188(3) Uani 1 1 d . . . . .
H7 H 0.291909 0.481267 0.504809 0.023 Uiso 1 1 calc R U . . .
C9 C 0.11082(16) -0.03111(16) 0.18773(11) 0.0204(3) Uani 1 1 d . . . . .
H9A H 0.165234 -0.074431 0.143957 0.031 Uiso 1 1 calc R U . . .
H9B H 0.044107 0.011961 0.154024 0.031 Uiso 1 1 calc R U . . .
H9C H 0.076339 -0.095348 0.230001 0.031 Uiso 1 1 calc R U . . .
C5 C 0.16895(16) 0.20114(18) 0.48132(11) 0.0233(4) Uani 1 1 d . . . . .
H5 H 0.106333 0.140482 0.466379 0.028 Uiso 1 1 calc R U . . .
C11 C 0.14308(16) 0.56138(17) 0.15778(11) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.083790 0.514911 0.118920 0.032 Uiso 1 1 calc R U . . .
H11B H 0.206386 0.600293 0.118940 0.032 Uiso 1 1 calc R U . . .
H11C H 0.100716 0.629624 0.192080 0.032 Uiso 1 1 calc R U . . .
C2 C 0.46238(15) 0.15344(17) 0.35626(11) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.35155(16) 0.28845(17) 0.53014(11) 0.0207(4) Uani 1 1 d . . . . .
H3 H 0.432464 0.296968 0.554180 0.025 Uiso 1 1 calc R U . . .
C6 C 0.15936(15) 0.33616(18) 0.47433(11) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.089171 0.382704 0.453657 0.024 Uiso 1 1 calc R U . . .
C12 C 0.30172(16) -0.22272(16) 0.38734(13) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.28802(16) 0.17069(17) 0.51447(11) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.319751 0.086096 0.524462 0.028 Uiso 1 1 calc R 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
Mo N2 2.1681(14) . ?
Mo N1 2.1665(14) . ?
Mo C1 1.9838(17) . ?
Mo C7 2.2861(15) . ?
Mo C5 2.3898(16) . ?
Mo C2 1.9813(17) . ?
Mo C3 2.2599(16) . ?
Mo C6 2.3781(15) . ?
Mo C4 2.2996(16) . ?
S1 O5 1.4385(13) . ?
S1 O3 1.4359(13) . ?
S1 O4 1.4355(13) . ?
S1 C12 1.8268(18) . ?
F1 C12 1.334(2) . ?
F2 C12 1.324(2) . ?
F3 C12 1.336(2) . ?
O1 C1 1.146(2) . ?
O2 C2 1.147(2) . ?
N2 C10 1.137(2) . ?
N1 C8 1.138(2) . ?
C10 C11 1.458(2) . ?
C8 C9 1.455(2) . ?
C7 H7 0.9500 . ?
C7 C3 1.421(2) . ?
C7 C6 1.421(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C5 C4 1.416(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.416(3) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?

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
N2 Mo C7 97.78(5) . . ?
N2 Mo C5 110.88(6) . . ?
N2 Mo C3 133.64(6) . . ?
N2 Mo C6 87.36(5) . . ?
N2 Mo C4 144.73(6) . . ?
N1 Mo N2 77.47(5) . . ?
N1 Mo C7 137.99(5) . . ?
N1 Mo C5 83.83(5) . . ?
N1 Mo C3 136.66(6) . . ?
N1 Mo C6 102.69(5) . . ?
N1 Mo C4 100.50(6) . . ?
C1 Mo N2 81.13(6) . . ?
C1 Mo N1 129.78(6) . . ?
C1 Mo C7 89.42(6) . . ?
C1 Mo C5 146.39(6) . . ?
C1 Mo C3 89.60(6) . . ?
C1 Mo C6 121.16(6) . . ?
C1 Mo C4 122.06(7) . . ?
C7 Mo C5 58.55(6) . . ?
C7 Mo C6 35.41(6) . . ?
C7 Mo C4 59.97(6) . . ?
C2 Mo N2 125.23(6) . . ?
C2 Mo N1 81.51(6) . . ?
C2 Mo C1 74.85(7) . . ?
C2 Mo C7 129.75(6) . . ?
C2 Mo C5 116.35(7) . . ?
C2 Mo C3 94.99(6) . . ?
C2 Mo C6 146.88(6) . . ?
C2 Mo C4 88.49(7) . . ?
C3 Mo C7 36.42(6) . . ?
C3 Mo C5 58.99(6) . . ?
C3 Mo C6 59.21(6) . . ?
C3 Mo C4 36.18(7) . . ?
C6 Mo C5 34.18(6) . . ?
C4 Mo C5 35.08(6) . . ?
C4 Mo C6 58.39(6) . . ?
O5 S1 C12 103.06(7) . . ?
O3 S1 O5 115.06(8) . . ?
O3 S1 C12 102.88(8) . . ?
O4 S1 O5 114.55(8) . . ?
O4 S1 O3 115.57(9) . . ?
O4 S1 C12 103.19(8) . . ?
C10 N2 Mo 176.52(13) . . ?
C8 N1 Mo 173.25(13) . . ?
N2 C10 C11 179.70(18) . . ?
N1 C8 C9 178.88(17) . . ?
O1 C1 Mo 176.18(15) . . ?
Mo C7 H7 119.1 . . ?
C3 C7 Mo 70.78(9) . . ?
C3 C7 H7 126.2 . . ?
C6 C7 Mo 75.83(9) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C3 107.60(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Mo C5 H5 124.3 . . ?
C6 C5 Mo 72.45(9) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 C4 108.25(15) . . ?
C4 C5 Mo 68.98(9) . . ?
C4 C5 H5 125.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C2 Mo 176.74(15) . . ?
Mo C3 H3 119.5 . . ?
C7 C3 Mo 72.79(9) . . ?
C7 C3 H3 126.1 . . ?
C4 C3 Mo 73.44(9) . . ?
C4 C3 C7 107.74(15) . . ?
C4 C3 H3 126.1 . . ?
Mo C6 H6 123.6 . . ?
C7 C6 Mo 68.76(9) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 Mo 73.36(9) . . ?
C5 C6 C7 108.34(15) . . ?
C5 C6 H6 125.8 . . ?
F1 C12 S1 111.83(12) . . ?
F1 C12 F3 107.18(14) . . ?
F2 C12 S1 112.06(12) . . ?
F2 C12 F1 107.17(15) . . ?
F2 C12 F3 107.41(15) . . ?
F3 C12 S1 110.94(12) . . ?
Mo C4 H4 119.5 . . ?
C5 C4 Mo 75.94(10) . . ?
C5 C4 C3 108.03(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 Mo 70.38(9) . . ?
C3 C4 H4 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo C7 C3 C4 -65.65(11) . . . . ?
Mo C7 C6 C5 63.10(11) . . . . ?
Mo C5 C6 C7 -60.17(11) . . . . ?
Mo C5 C4 C3 63.54(11) . . . . ?
Mo C3 C4 C5 -67.21(11) . . . . ?
O5 S1 C12 F1 176.02(12) . . . . ?
O5 S1 C12 F2 -63.62(14) . . . . ?
O5 S1 C12 F3 56.42(13) . . . . ?
O3 S1 C12 F1 56.07(14) . . . . ?
O3 S1 C12 F2 176.43(13) . . . . ?
O3 S1 C12 F3 -63.53(14) . . . . ?
O4 S1 C12 F1 -64.48(14) . . . . ?
O4 S1 C12 F2 55.88(15) . . . . ?
O4 S1 C12 F3 175.92(13) . . . . ?
C7 C3 C4 Mo 65.22(11) . . . . ?
C7 C3 C4 C5 -1.99(18) . . . . ?
C3 C7 C6 Mo -64.14(11) . . . . ?
C3 C7 C6 C5 -1.03(17) . . . . ?
C6 C7 C3 Mo 67.51(11) . . . . ?
C6 C7 C3 C4 1.86(18) . . . . ?
C6 C5 C4 Mo -62.18(11) . . . . ?
C6 C5 C4 C3 1.36(18) . . . . ?
C4 C5 C6 Mo 59.98(11) . . . . ?
C4 C5 C6 C7 -0.20(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_jv200128mo_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 2244389'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 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         'B F4, C11 H17 Mo O2 S2'
_chemical_formula_sum            'C11 H17 B F4 Mo O2 S2'
_chemical_formula_weight         428.11
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.2549(6)
_cell_length_b                   14.9295(8)
_cell_length_c                   16.5899(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3283.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.7286
_cell_measurement_theta_max      27.4859

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
SADABS-2016/2 - 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                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32590
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         27.486
_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             3768
_reflns_number_gt                3410
_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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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)+(0.0357P)²+14.1749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3768
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27433(2) 0.71444(2) 0.49031(2) 0.02211(11) Uani 1 1 d . . . . .
S1 S 0.27132(7) 0.75777(6) 0.34448(6) 0.0312(2) Uani 1 1 d . . . . .
S2 S 0.28920(8) 0.76309(6) 0.63338(6) 0.0321(2) Uani 1 1 d . . . . .
O1 O 0.0817(2) 0.8331(2) 0.49536(19) 0.0401(7) Uani 1 1 d . . . . .
O2 O 0.4526(2) 0.8542(2) 0.4821(2) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.1553(3) 0.7922(2) 0.4934(2) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.3883(3) 0.8037(3) 0.4845(3) 0.0334(9) Uani 1 1 d . . . . .
C3 C 0.3564(3) 0.5731(3) 0.4827(4) 0.0504(14) Uani 1 1 d . . . . .
H3 H 0.430404 0.562892 0.475056 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2843(3) 0.5770(3) 0.4221(3) 0.0413(11) Uani 1 1 d . . . . .
H4 H 0.297937 0.569601 0.363182 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1875(3) 0.5847(2) 0.4573(3) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.121644 0.581577 0.428100 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2002(3) 0.5874(2) 0.5412(3) 0.0315(8) Uani 1 1 d . . . . .
H6 H 0.145264 0.585151 0.582487 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3060(4) 0.5803(3) 0.5564(3) 0.0487(13) Uani 1 1 d . . . . .
H7 H 0.337882 0.574308 0.610785 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3960(3) 0.7532(3) 0.3016(3) 0.0464(12) Uani 1 1 d . . . . .
H8A H 0.393258 0.771865 0.245028 0.070 Uiso 1 1 calc R U . . .
H8B H 0.421878 0.691865 0.305024 0.070 Uiso 1 1 calc R U . . .
H8C H 0.440814 0.793555 0.331518 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2480(4) 0.8755(3) 0.3326(3) 0.0406(10) Uani 1 1 d . . . . .
H9A H 0.255007 0.891851 0.275634 0.061 Uiso 1 1 calc R U . . .
H9B H 0.296732 0.909510 0.364749 0.061 Uiso 1 1 calc R U . . .
H9C H 0.179422 0.889428 0.350824 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4176(4) 0.7654(4) 0.6677(3) 0.0562(14) Uani 1 1 d . . . . .
H10A H 0.419271 0.781114 0.725019 0.084 Uiso 1 1 calc R U . . .
H10B H 0.455510 0.810136 0.636787 0.084 Uiso 1 1 calc R U . . .
H10C H 0.448215 0.706279 0.659941 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2600(4) 0.8801(3) 0.6456(3) 0.0437(10) Uani 1 1 d . . . . .
H11A H 0.273666 0.898171 0.701292 0.066 Uiso 1 1 calc R U . . .
H11B H 0.188576 0.890174 0.633236 0.066 Uiso 1 1 calc R U . . .
H11C H 0.301808 0.915603 0.608805 0.066 Uiso 1 1 calc R U . . .
B1 B 0.000000 0.4962(4) 0.250000 0.0289(12) Uani 1 2 d S T P . .
F2 F 0.0543(2) 0.4430(2) 0.19868(18) 0.0602(8) Uani 1 1 d . . . . .
F3 F 0.0657(2) 0.5503(2) 0.29282(18) 0.0574(8) Uani 1 1 d . . . . .
B2 B 0.500000 0.5040(5) 0.750000 0.0381(15) Uani 1 2 d S T P . .
F1A F 0.6036(6) 0.4727(7) 0.7633(6) 0.030 Uiso 0.2 1 d G U P A 1
F2A F 0.4969(8) 0.5907(4) 0.7747(5) 0.030 Uiso 0.2 1 d G U P A 1
F3A F 0.4930(7) 0.5010(6) 0.6648(4) 0.030 Uiso 0.2 1 d G U P A 1
F4A F 0.4397(7) 0.4485(6) 0.7831(5) 0.030 Uiso 0.2 1 d G U P A 1
F1B F 0.5978(6) 0.4790(7) 0.7401(6) 0.030 Uiso 0.2 1 d G U P A 2
F2B F 0.4914(7) 0.5471(6) 0.8278(4) 0.030 Uiso 0.2 1 d G U P A 2
F3B F 0.4830(7) 0.5760(5) 0.6941(4) 0.030 Uiso 0.2 1 d G U P A 2
F4B F 0.4350(7) 0.4426(5) 0.7404(6) 0.030 Uiso 0.2 1 d G U P A 2
F1C F 0.6037(9) 0.5179(12) 0.7554(12) 0.033 Uiso 0.1 1 d G U P B 3
F2C F 0.4869(14) 0.4372(11) 0.6870(10) 0.034 Uiso 0.1 1 d G U P B 3
F3C F 0.4705(14) 0.4619(12) 0.8209(10) 0.032 Uiso 0.1 1 d G U P A 3
F4C F 0.4507(12) 0.5751(9) 0.7349(12) 0.030 Uiso 0.1 1 d G U P A 3


_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 C1 1.960(4) . ?
Mo1 C2 2.017(4) . ?
Mo1 C6 2.297(4) . ?
Mo1 C5 2.318(4) . ?
Mo1 C7 2.321(4) . ?
Mo1 C4 2.347(4) . ?
Mo1 C3 2.378(4) . ?
Mo1 S2 2.4900(11) . ?
Mo1 S1 2.5045(11) . ?
S1 C9 1.796(4) . ?
S1 C8 1.801(4) . ?
S2 C10 1.795(5) . ?
S2 C11 1.801(4) . ?
O1 C1 1.150(5) . ?
O2 C2 1.139(5) . ?
C3 C4 1.389(7) . ?
C3 C7 1.399(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.414(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.402(6) . ?
C5 H5 1.0000 . ?
C6 C7 1.429(6) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
B1 F2 1.368(4) 3 ?
B1 F2 1.368(4) . ?
B1 F3 1.385(4) . ?
B1 F3 1.385(4) 3 ?
B2 F4B 1.269(8) . ?
B2 F4B 1.269(12) 3_656 ?
B2 F4C 1.271(18) 3_656 ?
B2 F4C 1.271(13) . ?
B2 F4A 1.275(11) 3_656 ?
B2 F4A 1.275(7) . ?
B2 F2A 1.358(9) . ?
B2 F2A 1.358(9) 3_656 ?
B2 F1B 1.359(7) . ?
B2 F1B 1.359(7) 3_656 ?
B2 F3C 1.391(17) 3_656 ?
B2 F3C 1.391(13) . ?
F1A F4A 1.025(16) 3_656 ?
F2A F2A 0.823(16) 3_656 ?
F2A F3A 1.678(7) 3_656 ?
F3A F4A 1.469(15) 3_656 ?
F1B F4B 0.768(12) 3_656 ?
F2B F3B 0.658(12) 3_656 ?
F4B F4B 1.753(19) 3_656 ?
F1C F4C 1.13(2) 3_656 ?
F2C F3C 0.69(3) 3_656 ?
F4C F4C 1.40(3) 3_656 ?

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
C1 Mo1 C2 102.29(16) . . ?
C1 Mo1 C6 97.78(15) . . ?
C2 Mo1 C6 152.09(16) . . ?
C1 Mo1 C5 95.83(15) . . ?
C2 Mo1 C5 155.85(16) . . ?
C6 Mo1 C5 35.37(15) . . ?
C1 Mo1 C7 130.14(18) . . ?
C2 Mo1 C7 117.19(17) . . ?
C6 Mo1 C7 36.05(15) . . ?
C5 Mo1 C7 58.72(15) . . ?
C1 Mo1 C4 125.15(16) . . ?
C2 Mo1 C4 120.83(16) . . ?
C6 Mo1 C4 58.63(15) . . ?
C5 Mo1 C4 35.28(14) . . ?
C7 Mo1 C4 57.56(18) . . ?
C1 Mo1 C3 153.62(15) . . ?
C2 Mo1 C3 103.93(15) . . ?
C6 Mo1 C3 58.85(16) . . ?
C5 Mo1 C3 58.21(15) . . ?
C7 Mo1 C3 34.60(19) . . ?
C4 Mo1 C3 34.17(17) . . ?
C1 Mo1 S2 82.31(11) . . ?
C2 Mo1 S2 78.10(13) . . ?
C6 Mo1 S2 85.65(11) . . ?
C5 Mo1 S2 120.52(11) . . ?
C7 Mo1 S2 77.69(13) . . ?
C4 Mo1 S2 135.25(13) . . ?
C3 Mo1 S2 105.88(15) . . ?
C1 Mo1 S1 81.90(11) . . ?
C2 Mo1 S1 78.17(13) . . ?
C6 Mo1 S1 124.17(11) . . ?
C5 Mo1 S1 88.85(11) . . ?
C7 Mo1 S1 133.00(14) . . ?
C4 Mo1 S1 76.17(12) . . ?
C3 Mo1 S1 100.65(15) . . ?
S2 Mo1 S1 147.86(3) . . ?
C9 S1 C8 98.7(2) . . ?
C9 S1 Mo1 111.21(15) . . ?
C8 S1 Mo1 110.92(18) . . ?
C10 S2 C11 98.6(2) . . ?
C10 S2 Mo1 112.5(2) . . ?
C11 S2 Mo1 111.90(15) . . ?
O1 C1 Mo1 175.7(3) . . ?
O2 C2 Mo1 179.2(4) . . ?
C4 C3 C7 107.5(4) . . ?
C4 C3 Mo1 71.7(2) . . ?
C7 C3 Mo1 70.5(2) . . ?
C4 C3 H3 126.2 . . ?
C7 C3 H3 126.2 . . ?
Mo1 C3 H3 126.2 . . ?
C3 C4 C5 109.2(4) . . ?
C3 C4 Mo1 74.1(3) . . ?
C5 C4 Mo1 71.2(2) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
Mo1 C4 H4 125.3 . . ?
C6 C5 C4 107.7(4) . . ?
C6 C5 Mo1 71.5(2) . . ?
C4 C5 Mo1 73.5(2) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Mo1 C5 H5 126.0 . . ?
C5 C6 C7 106.9(4) . . ?
C5 C6 Mo1 73.1(2) . . ?
C7 C6 Mo1 72.9(2) . . ?
C5 C6 H6 126.2 . . ?
C7 C6 H6 126.2 . . ?
Mo1 C6 H6 126.2 . . ?
C3 C7 C6 108.7(4) . . ?
C3 C7 Mo1 74.9(3) . . ?
C6 C7 Mo1 71.0(2) . . ?
C3 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Mo1 C7 H7 125.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2 B1 F2 109.1(5) 3 . ?
F2 B1 F3 110.5(2) 3 . ?
F2 B1 F3 109.1(2) . . ?
F2 B1 F3 109.1(2) 3 3 ?
F2 B1 F3 110.5(2) . 3 ?
F3 B1 F3 108.6(5) . 3 ?
F4B B2 F4C 167.9(9) . 3_656 ?
F4B B2 F4C 103.2(6) 3_656 3_656 ?
F4C B2 F4C 66.9(14) 3_656 . ?
F4A B2 F4A 98.9(8) 3_656 . ?
F4A B2 F2A 140.1(5) 3_656 . ?
F4A B2 F2A 118.1(5) . . ?
F4A B2 F2A 118.1(6) 3_656 3_656 ?
F4A B2 F2A 140.1(8) . 3_656 ?
F2A B2 F2A 35.3(7) . 3_656 ?
F4B B2 F1B 115.7(6) . . ?
F4B B2 F1B 33.7(5) 3_656 . ?
F4A B2 F1B 118.1(7) 3_656 3_656 ?
F4A B2 F1B 34.1(5) . 3_656 ?
F2A B2 F1B 101.4(6) . 3_656 ?
F2A B2 F1B 109.1(8) 3_656 3_656 ?
F4A B2 F3C 33.4(9) 3_656 3_656 ?
F4A B2 F3C 104.2(9) . 3_656 ?
F2A B2 F3C 134.0(7) . 3_656 ?
F2A B2 F3C 99.7(7) 3_656 3_656 ?
F4C B2 F3C 110.8(14) 3_656 . ?
F4C B2 F3C 113.6(8) . . ?
F3C B2 F3C 126.1(11) 3_656 . ?
F4A F1A B2 58.4(8) 3_656 . ?
F2A F2A B2 72.3(3) 3_656 . ?
F2A F2A F3A 126.0(4) 3_656 3_656 ?
B2 F2A F3A 54.42(14) . 3_656 ?
B2 F3A F4A 52.4(6) . 3_656 ?
B2 F3A F2A 51.2(6) . 3_656 ?
F4A F3A F2A 91.4(7) 3_656 3_656 ?
F1A F4A B2 78.5(6) 3_656 . ?
F1A F4A F3A 126.5(8) 3_656 3_656 ?
B2 F4A F3A 61.7(4) . 3_656 ?
F4B F1B B2 66.7(12) 3_656 . ?
F3B F2B B2 76.0(11) 3_656 . ?
F2B F3B B2 77.6(8) 3_656 . ?
F1B F4B B2 79.6(7) 3_656 . ?
B2 F4B F4B 46.3(4) . 3_656 ?
F4C F1C B2 59.4(14) 3_656 . ?
F3C F2C B2 70.8(18) 3_656 . ?
F2C F3C B2 81(2) 3_656 . ?
F1C F4C B2 70.7(9) 3_656 . ?
F1C F4C F4C 123.1(15) 3_656 3_656 ?
B2 F4C F4C 56.6(6) . 3_656 ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.109



####################################################################### 
# 
# 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_jv101019mo3_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 2244391'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 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         'C13 H16 Mo N O2 S, B F4'
_chemical_formula_sum            'C13 H16 B F4 Mo N O2 S'
_chemical_formula_weight         433.08
_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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4687(6)
_cell_length_b                   9.4064(4)
_cell_length_c                   12.9891(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.546(2)
_cell_angle_gamma                90
_cell_volume                     1675.99(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.6255
_cell_measurement_theta_max      27.4572

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
SADABS-2016/2 - 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                   'I\mS  micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23380
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3822
_reflns_number_gt                3500
_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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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)+(0.0338P)²+1.5355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3822
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
Mo01 Mo 0.33944(2) 0.75628(2) 0.74003(2) 0.02120(8) Uani 1 1 d . . . . .
S1 S 0.17117(4) 0.78132(6) 0.75452(4) 0.01993(11) Uani 1 1 d . . . . .
O1 O 0.39142(12) 1.02095(18) 0.89040(15) 0.0378(4) Uani 1 1 d . . . . .
O2 O 0.54367(15) 0.6926(3) 0.9098(2) 0.0648(7) Uani 1 1 d . . . . .
N1 N 0.31098(13) 0.55515(19) 0.80494(15) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.36955(15) 0.9209(2) 0.83630(19) 0.0275(5) Uani 1 1 d . . . . .
C2 C 0.47054(18) 0.7143(3) 0.8462(3) 0.0400(6) Uani 1 1 d . . . . .
C3 C 0.23918(17) 0.7796(3) 0.55654(18) 0.0274(5) Uani 1 1 d . . . . .
C4 C 0.29545(18) 0.6546(3) 0.56399(18) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.270430 0.560884 0.548201 0.037 Uiso 1 1 calc R U . . .
C5 C 0.39524(19) 0.6927(3) 0.5989(2) 0.0367(5) Uani 1 1 d . . . . .
H5 H 0.448663 0.629159 0.610697 0.044 Uiso 1 1 calc R U . . .
C6 C 0.40162(18) 0.8434(3) 0.6133(2) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.459859 0.898021 0.635611 0.042 Uiso 1 1 calc R U . . .
C7 C 0.30498(18) 0.8969(3) 0.58821(18) 0.0302(5) Uani 1 1 d . . . . .
H7 H 0.287280 0.993601 0.591851 0.036 Uiso 1 1 calc R U . . .
C8 C 0.13063(17) 0.7860(3) 0.53132(17) 0.0296(5) Uani 1 1 d . . . . .
H8A H 0.098609 0.737798 0.461271 0.036 Uiso 1 1 calc R U . . .
H8B H 0.109227 0.886522 0.524154 0.036 Uiso 1 1 calc R U . . .
C9 C 0.09983(16) 0.7146(2) 0.62081(17) 0.0253(4) Uani 1 1 d . . . . .
H9A H 0.108999 0.610519 0.618049 0.030 Uiso 1 1 calc R U . . .
H9B H 0.029776 0.733010 0.608574 0.030 Uiso 1 1 calc R U . . .
C10 C 0.13864(15) 0.9688(2) 0.74753(17) 0.0236(4) Uani 1 1 d . . . . .
H10A H 0.175605 1.015162 0.816823 0.028 Uiso 1 1 calc R U . . .
H10B H 0.158149 1.014328 0.688883 0.028 Uiso 1 1 calc R U . . .
C11 C 0.03074(16) 0.9932(3) 0.7265(2) 0.0324(5) Uani 1 1 d . . . . .
H11A H 0.018271 1.095319 0.729283 0.049 Uiso 1 1 calc R U . . .
H11B H 0.010083 0.943936 0.781939 0.049 Uiso 1 1 calc R U . . .
H11C H -0.005971 0.956212 0.654541 0.049 Uiso 1 1 calc R U . . .
C12 C 0.28947(16) 0.4490(2) 0.83199(17) 0.0255(4) Uani 1 1 d . . . . .
C13 C 0.26074(19) 0.3144(2) 0.86699(19) 0.0329(5) Uani 1 1 d . . . . .
H13A H 0.278920 0.236632 0.826994 0.049 Uiso 1 1 calc R U . . .
H13B H 0.190030 0.313520 0.852657 0.049 Uiso 1 1 calc R U . . .
H13C H 0.293878 0.301925 0.944963 0.049 Uiso 1 1 calc R U . . .
B1 B 0.15658(19) 0.2871(3) 0.5666(2) 0.0267(5) Uani 1 1 d . . . . .
F1 F 0.10863(11) 0.33308(19) 0.63734(12) 0.0438(4) Uani 1 1 d . . . . .
F2 F 0.25495(12) 0.26729(18) 0.62311(13) 0.0450(4) Uani 1 1 d . . . . .
F3 F 0.11739(11) 0.15819(15) 0.52035(12) 0.0402(3) Uani 1 1 d . . . . .
F4 F 0.14559(12) 0.38643(16) 0.48487(12) 0.0424(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
Mo01 C1 1.950(2) . ?
Mo01 C2 1.998(3) . ?
Mo01 N1 2.1634(19) . ?
Mo01 C6 2.266(2) . ?
Mo01 C7 2.294(2) . ?
Mo01 C5 2.305(2) . ?
Mo01 C4 2.371(2) . ?
Mo01 C3 2.373(2) . ?
Mo01 S1 2.5120(5) . ?
S1 C10 1.820(2) . ?
S1 C9 1.826(2) . ?
O1 C1 1.157(3) . ?
O2 C2 1.134(3) . ?
N1 C12 1.134(3) . ?
C3 C4 1.416(3) . ?
C3 C7 1.430(3) . ?
C3 C8 1.500(3) . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.429(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.423(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.451(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B1 F1 1.384(3) . ?
B1 F4 1.385(3) . ?
B1 F2 1.391(3) . ?
B1 F3 1.392(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
C1 Mo01 C2 75.23(10) . . ?
C1 Mo01 N1 118.41(8) . . ?
C2 Mo01 N1 79.31(9) . . ?
C1 Mo01 C6 96.84(10) . . ?
C2 Mo01 C6 93.67(11) . . ?
N1 Mo01 C6 140.20(8) . . ?
C1 Mo01 C7 92.09(9) . . ?
C2 Mo01 C7 127.35(10) . . ?
N1 Mo01 C7 145.39(8) . . ?
C6 Mo01 C7 36.36(8) . . ?
C1 Mo01 C5 130.74(10) . . ?
C2 Mo01 C5 90.12(11) . . ?
N1 Mo01 C5 103.96(8) . . ?
C6 Mo01 C5 36.44(10) . . ?
C7 Mo01 C5 60.09(9) . . ?
C1 Mo01 C4 151.06(9) . . ?
C2 Mo01 C4 119.38(10) . . ?
N1 Mo01 C4 89.83(8) . . ?
C6 Mo01 C4 59.48(9) . . ?
C7 Mo01 C4 59.03(8) . . ?
C5 Mo01 C4 35.19(9) . . ?
C1 Mo01 C3 120.73(9) . . ?
C2 Mo01 C3 148.69(11) . . ?
N1 Mo01 C3 109.92(8) . . ?
C6 Mo01 C3 59.61(9) . . ?
C7 Mo01 C3 35.63(8) . . ?
C5 Mo01 C3 58.81(9) . . ?
C4 Mo01 C3 34.72(8) . . ?
C1 Mo01 S1 84.36(6) . . ?
C2 Mo01 S1 134.16(9) . . ?
N1 Mo01 S1 75.15(5) . . ?
C6 Mo01 S1 129.71(7) . . ?
C7 Mo01 S1 93.41(6) . . ?
C5 Mo01 S1 132.61(7) . . ?
C4 Mo01 S1 98.10(6) . . ?
C3 Mo01 S1 76.66(6) . . ?
C10 S1 C9 103.10(10) . . ?
C10 S1 Mo01 109.18(7) . . ?
C9 S1 Mo01 99.47(7) . . ?
C12 N1 Mo01 174.50(18) . . ?
O1 C1 Mo01 175.9(2) . . ?
O2 C2 Mo01 177.2(3) . . ?
C4 C3 C7 107.8(2) . . ?
C4 C3 C8 126.0(2) . . ?
C7 C3 C8 125.9(2) . . ?
C4 C3 Mo01 72.56(13) . . ?
C7 C3 Mo01 69.15(13) . . ?
C8 C3 Mo01 119.08(14) . . ?
C5 C4 C3 108.5(2) . . ?
C5 C4 Mo01 69.83(14) . . ?
C3 C4 Mo01 72.72(13) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Mo01 C4 H4 123.3 . . ?
C4 C5 C6 108.1(2) . . ?
C4 C5 Mo01 74.98(13) . . ?
C6 C5 Mo01 70.29(13) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Mo01 C5 H5 120.5 . . ?
C7 C6 C5 107.6(2) . . ?
C7 C6 Mo01 72.91(13) . . ?
C5 C6 Mo01 73.27(13) . . ?
C7 C6 H6 126.2 . . ?
C5 C6 H6 126.2 . . ?
Mo01 C6 H6 119.5 . . ?
C6 C7 C3 108.0(2) . . ?
C6 C7 Mo01 70.73(13) . . ?
C3 C7 Mo01 75.22(13) . . ?
C6 C7 H7 126.0 . . ?
C3 C7 H7 126.0 . . ?
Mo01 C7 H7 119.8 . . ?
C3 C8 C9 110.78(18) . . ?
C3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 S1 111.05(15) . . ?
C8 C9 H9A 109.4 . . ?
S1 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
S1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 S1 113.04(16) . . ?
C11 C10 H10A 109.0 . . ?
S1 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
S1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 179.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 B1 F4 109.8(2) . . ?
F1 B1 F2 109.69(19) . . ?
F4 B1 F2 110.1(2) . . ?
F1 B1 F3 109.7(2) . . ?
F4 B1 F3 108.94(19) . . ?
F2 B1 F3 108.6(2) . . ?

_refine_diff_density_max         1.211
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_jv210503mo_01_cu_100k-gg
_database_code_depnum_ccdc_archive 'CCDC 2244388'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C15 H21 Mo O3 S2, B F4, 0.785(Cl), C0.5 H Cl0.215'
_chemical_formula_sum            'C15.50 H22 B Cl F4 Mo O3 S2'
_chemical_formula_weight         538.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H21 S2 O3 Mo B F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.40920(10)
_cell_length_b                   17.28130(10)
_cell_length_c                   16.20890(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.9370(10)
_cell_angle_gamma                90
_cell_volume                     2044.26(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43523
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.1740
_cell_measurement_theta_min      3.7370
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    8.831
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0268
0 -2 1 0.0074
-2 0 -1 0.1062
0 -1 -1 0.0222
0 1 1 0.0021
1 0 -1 0.0919
-1 0 1 0.0927
0 0 -1 0.0308
0 0 1 0.0058
0 1 -1 0.0294

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 1.9997 -0.9989 0.1238 -0.1590 -0.0223
0.0005 -1.9997 0.9989 -0.1238 0.1590 0.0223
-1.9996 0.0000 -0.9996 0.0628 -0.1140 0.4294
-0.0000 -0.9993 -1.0002 0.0763 0.0935 0.0518
0.0000 0.9993 1.0002 -0.0763 -0.0935 -0.0518
0.9996 0.0005 -0.9999 0.1068 0.0710 -0.1741
-0.9996 -0.0005 0.9999 -0.1068 -0.0710 0.1741
-0.0002 0.0004 -0.9998 0.0921 0.0093 0.0271
0.0002 -0.0004 0.9998 -0.0921 -0.0093 -0.0271
-0.0003 1.0000 -0.9994 0.1080 -0.0748 0.0024

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.373
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  -5.00   0.50    0.30    --  -47.70  57.00 -60.00   98
  2  ω    -42.00 -16.00   0.50    0.30    --    6.00 125.00 -49.44   52
  3  ω     -9.00  21.00   0.50    0.30    --   22.00  96.00 -78.15   60
  4  ω     10.00  40.00   0.50    0.30    --   38.00  91.00 -26.31   60
  5  ω     30.00  55.00   0.50    0.30    --   54.00  79.00 -40.19   50
  6  ω     71.00  97.00   0.50    0.30    --   54.00  79.00 -40.19   52
  7  ω     63.00  90.00   0.50    0.30    --   50.00  77.00  17.08   54
  8  ω     98.00 123.00   0.50    0.30    --   54.00  79.00  73.40   50
  9  ω    121.00 146.00   0.50    0.30    --   74.00  77.00  52.31   50
 10  ω    106.00 178.00   0.50    1.20    --  107.74 103.00 -28.00  144
 11  ω    149.00 177.00   0.50    1.20    --  107.74  37.00  60.00   56
 12  ω    126.00 178.00   0.50    1.20    --  107.74   0.00  60.00  104
 13  ω    101.00 126.00   0.50    0.30    --   54.00  72.00 166.18   50
 14  ω     77.00 103.00   0.50    0.30    --   54.00  76.00 126.30   52
 15  ω     49.00  75.00   0.50    0.30    --   70.00  75.00 168.25   52
 16  ω     42.00  68.00   0.50    0.30    --   54.00  72.00 166.18   52
 17  ω     43.00  68.00   0.50    0.30    --   66.00  77.00 121.39   50
 18  ω     38.00  63.00   0.50    0.30    --   62.00  80.00  96.04   50
 19  ω     51.00  77.00   0.50    0.30    --   74.00  77.00  79.40   52
 20  ω     51.00  77.00   0.50    0.30    --   74.00  77.00  52.31   52
 21  ω     53.00  79.00   0.50    0.30    --   74.00  75.00  32.56   52
 22  ω     37.00  63.00   0.50    0.30    --   58.00  78.00 -43.12   52
 23  ω     27.00  57.00   0.50    0.30    --   50.00  77.00  17.08   60
 24  ω     31.00  57.00   0.50    0.30    --   54.00  77.00  44.93   52
 25  ω     30.00  57.00   0.50    0.30    --   54.00  79.00  73.40   54
 26  ω     33.00  59.00   0.50    0.30    --   54.00  76.00 126.30   52
 27  ω     17.00  42.00   0.50    0.30    --   46.00  90.00 126.35   50
 28  ω      8.00  33.00   0.50    0.30    --   38.00  93.00 178.85   50
 29  ω     -8.00  17.00   0.50    0.30    --   26.00 100.00 111.87   50
 30  ω     13.00  38.00   0.50    0.30    --   42.00  90.00  39.87   50
 31  ω     30.00  56.00   0.50    0.30    --   54.00  80.00 -99.61   52
 32  ω     47.00  75.00   0.50    0.30    --   70.00  78.00-122.44   56
 33  ω     31.00  80.00   0.50    0.30    --   54.00  78.00-126.67   98
 34  ω    111.00 136.00   0.50    0.30    --   70.00  78.00-122.44   50
 35  ω     92.00 176.00   0.50    1.20    --  107.74  77.00-180.00  168
 36  ω    115.00 174.00   0.50    1.20    --  107.74 125.00 -90.00  118
 37  ω    108.00 160.00   0.50    1.20    --  107.74  37.00 -90.00  104
 38  ω     98.00 156.00   0.50    1.20    --  107.74  37.00-120.00  116
 39  ω     86.00 153.00   0.50    1.20    --  107.74  77.00 -90.00  134
 40  ω    116.00 176.00   0.50    1.20    --  107.74 125.00 -60.00  120
 41  ω     97.00 144.00   0.50    1.20    --  107.74  37.00  60.00   94
 42  ω     95.00 174.00   0.50    1.20    --  107.74  57.00 150.00  158
 43  ω     95.00 172.00   0.50    1.20    --  107.74  57.00  90.00  154
 44  ω     80.00 113.00   0.50    1.20    --  107.74   0.00  60.00   66
 45  ω     85.00 178.00   0.50    1.20    --  107.74  77.00 120.00  186
 46  ω     87.00 166.00   0.50    1.20    --  107.74  77.00 -60.00  158
 47  ω     94.00 178.00   0.50    1.20    --  107.74  57.00-120.00  168
 48  ω     77.00 106.00   0.50    1.20    --  107.74 -99.00   0.00   58
 49  ω     49.00  75.00   0.50    1.20    --  107.74 -57.00 -30.00   52
 50  ω     47.00  74.00   0.50    1.20    --  107.74 -57.00  30.00   54
 51  ω     39.00  69.00   0.50    1.20    --  107.74 -99.00   0.00   60
 52  ω     39.00  65.00   0.50    1.20    --  107.74 -57.00  60.00   52
 53  ω     76.00 106.00   0.50    1.20    --  107.74 -99.00 120.00   60
 54  ω     48.00  74.00   0.50    1.20    --  107.74 -99.00 120.00   52
 55  ω     35.00 101.00   0.50    1.20    --  107.74 -99.00  60.00  132
 56  ω     35.00 105.00   0.50    1.20    --  107.74 -99.00 -60.00  140
 57  ω     69.00 105.00   0.50    1.20    --  107.74 -99.00-120.00   72
 58  ω     79.00 111.00   0.50    1.20    --  107.74-125.00-180.00   64
 59  ω     41.00  67.00   0.50    1.20    --  107.74 -57.00-150.00   52
 60  ω     37.00  68.00   0.50    1.20    --  107.74 -57.00 -90.00   62
 61  ω     35.00 106.00   0.50    1.20    --  107.74-103.00-130.00  142
 62  ω     35.00  62.00   0.50    1.20    --  107.74 -99.00-120.00   54
 63  ω     35.00  70.00   0.50    1.20    --  107.74-125.00-180.00   70
 64  ω     15.00  83.00   0.50    0.30    --   47.70-103.00-130.00  136
 65  ω     53.00  79.00   0.50    1.20    --  107.74   0.00  60.00   52
 66  ω     38.00  67.00   0.50    0.30    --   58.00  75.00-158.43   58
 67  ω    -66.00 -40.00   0.50    0.30    --  -62.00 -75.00 -19.81   52
 68  ω    -71.00 -45.00   0.50    0.30    --  -66.00 -72.00 -29.04   52
 69  ω    -72.00 -45.00   0.50    0.30    --  -66.00 -72.00 -84.53   54
 70  ω    -78.00 -53.00   0.50    1.20    --  -74.00 -73.00-127.54   50
 71  ω    -80.00 -54.00   0.50    1.20    --  -78.00 -79.00-100.38   52
 72  ω    -82.00 -55.00   0.50    1.20    --  -78.00 -76.00 -55.24   54
 73  ω    -80.00 -54.00   0.50    1.20    --  -74.00 -74.00 -12.86   52
 74  ω    -87.00 -61.00   0.50    1.20    --  -82.00 -72.00 -17.35   52
 75  ω    -90.00 -63.00   0.50    1.20    --  -86.25 -77.00 -60.00   54
 76  ω    -89.00 -63.00   0.50    1.20    --  -86.25 -77.00 -30.00   52
 77  ω    -94.00 -66.00   0.50    1.20    --  -86.25 -71.00   3.24   56
 78  ω    -97.00 -64.00   0.50    1.20    --  -86.00 -74.00 -20.28   66
 79  ω   -102.00 -63.00   0.50    1.20    --  -86.25 -78.00  58.73   78
 80  ω    -83.00 -57.00   0.50    1.20    --  -78.00 -78.00  96.51   52
 81  ω    -82.00 -56.00   0.50    1.20    --  -74.00 -66.00 132.57   52
 82  ω    -82.00 -56.00   0.50    1.20    --  -78.00 -75.00 133.57   52
 83  ω    -87.00 -62.00   0.50    1.20    --  -86.25 -80.00 162.46   50
 84  ω    -91.00 -63.00   0.50    1.20    --  -86.25 -77.00 120.00   56
 85  ω    -93.00 -66.00   0.50    1.20    --  -86.25 -74.00 102.79   54
 86  ω    -95.00 -64.00   0.50    1.20    --  -86.00 -77.00  70.90   62
 87  ω    -87.00 -36.00   0.50    0.30    --  -47.70 -19.00 150.00  102
 88  ω   -102.00 -66.00   0.50    1.20    --  -86.25 -70.00  77.44   72
 89  ω   -110.00 -67.00   0.50    1.20    --  -86.25 -77.00 150.00   86
 90  ω   -122.00 -96.00   0.50    0.30    --  -47.70 -19.00 150.00   52
 91  ω   -112.00 -63.00   0.50    1.20    --  -86.25 -77.00  43.39   98
 92  ω   -121.00 -38.00   0.50    0.30    --  -47.70 -19.00 -30.00  166
 93  ω    -92.00 -66.00   0.50    1.20    --  -86.25 -73.00-144.69   52
 94  ω    -82.00 -56.00   0.50    1.20    --  -78.00 -74.00-166.33   52
 95  ω    -96.00 -63.00   0.50    1.20    --  -86.25 -77.00-180.00   66
 96  ω    -91.00 -63.00   0.50    1.20    --  -86.25 -77.00-120.00   56
 97  ω    -97.00 -63.00   0.50    1.20    --  -86.25 -77.00 -90.00   68
 98  ω   -103.00 -67.00   0.50    1.20    --  -86.25 -67.00-174.92   72
 99  ω   -122.00 -44.00   0.50    0.30    --  -47.70 -19.00-120.00  156
100  ω    -81.00   7.00   0.50    0.30    --  -47.70 103.00 -28.00  176
101  ω    -81.00 -13.00   0.50    1.20    --  -86.25 103.00 -28.00  136
102  ω   -142.00-116.00   0.50    1.20    --  -86.25 -73.00-144.69   52
103  ω   -144.00-118.00   0.50    1.20    --  -86.25 -77.00-120.00   52
104  ω   -159.00 -84.00   0.50    1.20    --  -86.25-103.00-130.00  150
105  ω   -152.00-125.00   0.50    1.20    --  -86.25 -77.00 -60.00   54
106  ω   -145.00 -64.00   0.50    1.20    --  -86.25 -80.00  29.48  162
107  ω   -153.00-128.00   0.50    1.20    --  -86.25 -80.00 162.46   50
108  ω   -157.00-127.00   0.50    1.20    --  -86.25 -70.00  77.44   60
109  ω   -158.00-127.00   0.50    1.20    --  -86.25 -67.00-174.92   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0146588000
_diffrn_orient_matrix_UB_12      0.0158628000
_diffrn_orient_matrix_UB_13      -0.0921623000
_diffrn_orient_matrix_UB_21      0.0617148000
_diffrn_orient_matrix_UB_22      -0.0841978000
_diffrn_orient_matrix_UB_23      -0.0093853000
_diffrn_orient_matrix_UB_31      -0.2012271000
_diffrn_orient_matrix_UB_32      -0.0247219000
_diffrn_orient_matrix_UB_33      -0.0270566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4222
_reflns_number_total             4295
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl2)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Fixed Sof: C16(0.5) H16a(0.5) H16b(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b), C15(H15a,H15b), C13(H13a,H13b), C12(H12a,H12b),
 C14(H14a,H14b), C8(H8a,H8b), C16(H16a,H16b)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C7(H7)
3.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Mo Mo 0.41867(4) 0.34735(2) 0.86737(2) 0.01634(8) Uani 1 1 d . . . . .
S1 S 0.19100(12) 0.38925(5) 0.95705(5) 0.01846(18) Uani 1 1 d . . . . .
S2 S 0.18328(13) 0.42590(5) 0.77249(5) 0.02113(19) Uani 1 1 d . . . . .
O2 O 0.7068(4) 0.43215(17) 0.99920(18) 0.0288(6) Uani 1 1 d . . . . .
O1 O 0.6778(4) 0.43756(17) 0.76558(19) 0.0314(7) Uani 1 1 d . . . . .
C2 C 0.5959(5) 0.4024(2) 0.9511(2) 0.0216(8) Uani 1 1 d . . . . .
C1 C 0.5822(5) 0.4028(2) 0.8003(2) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.5709(5) 0.2342(2) 0.8604(3) 0.0240(8) Uani 1 1 d . . . . .
H6 H 0.699265 0.234849 0.860931 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4319(5) 0.2384(2) 0.7882(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.451205 0.242771 0.732001 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2598(5) 0.2349(2) 0.8146(2) 0.0207(7) Uani 1 1 d . . . . .
H4 H 0.143308 0.236089 0.779261 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2962(5) 0.3845(2) 1.0671(2) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.350053 0.332512 1.079496 0.028 Uiso 1 1 calc R U . . .
H10B H 0.396690 0.422918 1.078159 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0387(5) 0.3058(2) 0.9457(2) 0.0241(8) Uani 1 1 d . . . . .
H9A H -0.043393 0.309006 0.987682 0.029 Uiso 1 1 calc R U . . .
H9B H -0.038393 0.306719 0.889355 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1588(6) 0.4005(3) 1.1245(2) 0.0289(9) Uani 1 1 d . . . . .
H11A H 0.096330 0.449668 1.108630 0.043 Uiso 1 1 calc R U . . .
H11B H 0.222846 0.403572 1.182545 0.043 Uiso 1 1 calc R U . . .
H11C H 0.068377 0.358609 1.119245 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2924(5) 0.2291(2) 0.9036(2) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.4838(5) 0.2290(2) 0.9316(2) 0.0229(8) Uani 1 1 d . . . . .
H7 H 0.543800 0.226050 0.988298 0.027 Uiso 1 1 calc R U . . .
F3 F 0.5994(3) 0.30735(15) 0.63179(14) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.1155(5) 0.5383(2) 0.6196(2) 0.0509(10) Uani 1 1 d . . . . .
C15 C 0.1938(7) 0.4051(3) 0.6638(2) 0.0385(11) Uani 1 1 d . . . . .
H15A H 0.320182 0.413012 0.653217 0.046 Uiso 1 1 calc R U . . .
H15B H 0.159168 0.350493 0.650896 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1016(7) 0.5669(3) 0.7009(3) 0.0372(11) Uani 1 1 d . . . . .
H13A H -0.024426 0.557994 0.711555 0.045 Uiso 1 1 calc R U . . .
H13B H 0.124003 0.623365 0.702638 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2378(6) 0.5279(2) 0.7700(3) 0.0296(9) Uani 1 1 d . . . . .
H12A H 0.230370 0.551881 0.824759 0.036 Uiso 1 1 calc R U . . .
H12B H 0.364100 0.534648 0.758875 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0628(8) 0.4586(3) 0.6085(3) 0.0506(15) Uani 1 1 d . . . . .
H14A H 0.058811 0.444083 0.549103 0.061 Uiso 1 1 calc R U . . .
H14B H -0.061874 0.452024 0.621593 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3920(8) 0.0392(3) 0.9338(9) 0.060(2) Uani 0.79(3) 1 d . . P A 2
F1 F 0.8468(3) 0.27833(16) 0.73105(15) 0.0359(6) Uani 1 1 d . . . . .
F4 F 0.8744(4) 0.2824(2) 0.59410(19) 0.0621(10) Uani 1 1 d . . . . .
F2 F 0.7141(4) 0.18704(17) 0.6419(2) 0.0625(10) Uani 1 1 d . . . . .
B1 B 0.7596(7) 0.2638(3) 0.6498(3) 0.0280(10) Uani 1 1 d . . . . .
C8 C 0.1448(6) 0.2298(2) 0.9571(2) 0.0254(8) Uani 1 1 d . . . . .
H8A H 0.201063 0.223459 1.016730 0.031 Uiso 1 1 calc R U . . .
H8B H 0.059817 0.185995 0.941221 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5821(13) 0.0455(5) 1.0013(6) 0.036(2) Uani 0.5 1 d . . P A 1
H16A H 0.561088 0.097440 1.023653 0.043 Uiso 0.5 1 calc R U P A 1
H16B H 0.707614 0.045583 0.988027 0.043 Uiso 0.5 1 calc R U P A 1
Cl2 Cl 0.4220(19) 0.0341(6) 0.9021(12) 0.037(3) Uani 0.21(3) 1 d . . P A 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
Mo S1 2.5156(9) . ?
Mo S2 2.5147(9) . ?
Mo C2 1.964(4) . ?
Mo C1 2.006(4) . ?
Mo C6 2.269(4) . ?
Mo C5 2.290(4) . ?
Mo C4 2.356(4) . ?
Mo C3 2.363(4) . ?
Mo C7 2.308(4) . ?
S1 C10 1.821(4) . ?
S1 C9 1.821(4) . ?
S2 C15 1.814(4) . ?
S2 C12 1.810(4) . ?
O2 C2 1.151(5) . ?
O1 C1 1.147(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.421(5) . ?
C6 C7 1.419(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.424(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.525(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C7 1.413(5) . ?
C3 C8 1.509(5) . ?
C7 H7 0.9500 . ?
F3 B1 1.393(5) . ?
O3 C13 1.428(6) . ?
O3 C14 1.434(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.517(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.528(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
F1 B1 1.387(5) . ?
F4 B1 1.381(6) . ?
F2 B1 1.369(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 Cl2 1.836(15) . ?
C16 Cl2 2.09(2) 3_657 ?

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
S2 Mo S1 74.61(3) . . ?
C2 Mo S1 84.03(11) . . ?
C2 Mo S2 118.15(11) . . ?
C2 Mo C1 75.46(15) . . ?
C2 Mo C6 99.95(15) . . ?
C2 Mo C5 134.22(15) . . ?
C2 Mo C4 152.04(14) . . ?
C2 Mo C3 119.55(14) . . ?
C2 Mo C7 93.10(14) . . ?
C1 Mo S1 134.71(11) . . ?
C1 Mo S2 80.25(11) . . ?
C1 Mo C6 91.89(15) . . ?
C1 Mo C5 90.07(15) . . ?
C1 Mo C4 120.55(14) . . ?
C1 Mo C3 148.21(14) . . ?
C1 Mo C7 124.70(15) . . ?
C6 Mo S1 131.69(11) . . ?
C6 Mo S2 137.12(10) . . ?
C6 Mo C5 36.32(14) . . ?
C6 Mo C4 59.51(13) . . ?
C6 Mo C3 59.27(14) . . ?
C6 Mo C7 36.11(14) . . ?
C5 Mo S1 131.15(10) . . ?
C5 Mo S2 101.15(10) . . ?
C5 Mo C4 35.41(13) . . ?
C5 Mo C3 59.01(13) . . ?
C5 Mo C7 59.90(13) . . ?
C4 Mo S1 96.00(10) . . ?
C4 Mo S2 88.45(9) . . ?
C4 Mo C3 35.14(12) . . ?
C3 Mo S1 76.80(9) . . ?
C3 Mo S2 110.86(10) . . ?
C7 Mo S1 95.91(10) . . ?
C7 Mo S2 145.42(10) . . ?
C7 Mo C4 59.02(13) . . ?
C7 Mo C3 35.19(13) . . ?
C10 S1 Mo 109.66(13) . . ?
C10 S1 C9 102.53(18) . . ?
C9 S1 Mo 100.31(13) . . ?
C15 S2 Mo 110.22(14) . . ?
C12 S2 Mo 113.92(14) . . ?
C12 S2 C15 97.1(2) . . ?
O2 C2 Mo 176.4(3) . . ?
O1 C1 Mo 176.1(3) . . ?
Mo C6 H6 119.7 . . ?
C5 C6 Mo 72.6(2) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 Mo 73.4(2) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C5 107.8(3) . . ?
Mo C5 H5 120.0 . . ?
C6 C5 Mo 71.0(2) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 Mo 74.8(2) . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 H5 125.9 . . ?
Mo C4 H4 123.0 . . ?
C5 C4 Mo 69.8(2) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 C3 107.7(3) . . ?
C3 C4 Mo 72.7(2) . . ?
C3 C4 H4 126.1 . . ?
S1 C10 H10A 109.2 . . ?
S1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 S1 111.9(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
S1 C9 H9A 109.2 . . ?
S1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 S1 111.9(3) . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 Mo 72.1(2) . . ?
C4 C3 C8 124.7(3) . . ?
C7 C3 Mo 70.2(2) . . ?
C7 C3 C4 108.1(3) . . ?
C7 C3 C8 127.0(3) . . ?
C8 C3 Mo 119.6(2) . . ?
Mo C7 H7 120.7 . . ?
C6 C7 Mo 70.5(2) . . ?
C6 C7 H7 126.0 . . ?
C3 C7 Mo 74.6(2) . . ?
C3 C7 C6 108.1(3) . . ?
C3 C7 H7 126.0 . . ?
C13 O3 C14 112.7(4) . . ?
S2 C15 H15A 109.9 . . ?
S2 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 S2 108.8(3) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
O3 C13 H13A 109.1 . . ?
O3 C13 H13B 109.1 . . ?
O3 C13 C12 112.3(4) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
S2 C12 H12A 109.9 . . ?
S2 C12 H12B 109.9 . . ?
C13 C12 S2 108.9(3) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O3 C14 C15 112.3(5) . . ?
O3 C14 H14A 109.1 . . ?
O3 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
F1 B1 F3 110.0(3) . . ?
F4 B1 F3 109.7(4) . . ?
F4 B1 F1 109.9(4) . . ?
F2 B1 F3 108.4(4) . . ?
F2 B1 F1 109.3(4) . . ?
F2 B1 F4 109.5(4) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C3 C8 C9 110.3(3) . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
H16A C16 H16B 106.9 . . ?
Cl2 C16 H16A 107.4 . . ?
Cl2 C16 H16A 107.4 3_657 . ?
Cl2 C16 H16B 107.4 3_657 . ?
Cl2 C16 H16B 107.4 . . ?
Cl2 C16 Cl2 119.6(7) . 3_657 ?
C16 Cl2 C16 60.4(7) . 3_657 ?

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
Mo S1 C10 C11 -173.6(3) . . . . ?
Mo S1 C9 C8 46.6(3) . . . . ?
Mo S2 C15 C14 -174.8(4) . . . . ?
Mo S2 C12 C13 171.5(2) . . . . ?
Mo C6 C5 C4 -66.2(3) . . . . ?
Mo C6 C7 C3 65.6(3) . . . . ?
Mo C5 C4 C3 -63.2(3) . . . . ?
Mo C4 C3 C7 -61.4(3) . . . . ?
Mo C4 C3 C8 114.0(4) . . . . ?
Mo C3 C7 C6 -62.9(3) . . . . ?
Mo C3 C8 C9 26.9(4) . . . . ?
S1 C9 C8 C3 -49.8(4) . . . . ?
S2 C15 C14 O3 64.4(5) . . . . ?
C6 C5 C4 Mo 63.7(3) . . . . ?
C6 C5 C4 C3 0.5(4) . . . . ?
C5 C6 C7 Mo -65.0(3) . . . . ?
C5 C6 C7 C3 0.6(4) . . . . ?
C5 C4 C3 Mo 61.3(3) . . . . ?
C5 C4 C3 C7 -0.1(4) . . . . ?
C5 C4 C3 C8 175.3(3) . . . . ?
C4 C3 C7 Mo 62.6(3) . . . . ?
C4 C3 C7 C6 -0.4(4) . . . . ?
C4 C3 C8 C9 -61.0(5) . . . . ?
C10 S1 C9 C8 -66.4(3) . . . . ?
C9 S1 C10 C11 -67.7(3) . . . . ?
C7 C6 C5 Mo 65.5(3) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C7 C3 C8 C9 113.5(4) . . . . ?
O3 C13 C12 S2 -63.8(5) . . . . ?
C15 S2 C12 C13 55.6(3) . . . . ?
C13 O3 C14 C15 -66.5(5) . . . . ?
C12 S2 C15 C14 -56.0(4) . . . . ?
C14 O3 C13 C12 66.0(5) . . . . ?
C8 C3 C7 Mo -112.7(4) . . . . ?
C8 C3 C7 C6 -175.6(4) . . . . ?
Cl2 C16 Cl2 C16 0.000(1) 3_657 . . 3_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.532
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_jv201113mo1_cu_100k-gg
_database_code_depnum_ccdc_archive 'CCDC 2244387'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H19 Mo O2 S2, B F4'
_chemical_formula_sum            'C17 H19 B F4 Mo O2 S2'
_chemical_formula_weight         502.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 Mo S1 O5 F3 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.94230(10)
_cell_length_b                   12.29590(10)
_cell_length_c                   23.7796(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9450(10)
_cell_angle_gamma                90
_cell_volume                     3919.77(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53801
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3790
_cell_measurement_theta_min      3.2680
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    7.903
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -3 11 0.0944
8 2 -9 0.1082
0 -4 12 0.0434
0 4 -12 0.0378
-9 -3 2 0.1296
0 7 8 0.0470
9 1 -5 0.1152
0 -7 -8 0.0470
0 0 -15 0.0245
6 1 -14 0.0838
0 0 15 0.0301
0 -8 4 0.0490
0 8 -4 0.0509
1 1 14 0.0282

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.7988 -2.8359 11.4436 -0.1390 -0.5679 -0.8113
8.3164 1.6816 -8.8403 0.0736 0.2947 0.9527
0.1638 -4.3239 12.3992 -0.2336 -0.9692 -0.0778
-0.0468 4.3243 -12.4563 0.2334 0.9681 0.0907
-8.5214 -2.5588 2.4844 0.3169 -0.0735 -0.9456
0.0897 6.7124 7.9903 -0.9722 0.2341 0.0087
8.9729 0.9945 -4.6543 -0.0874 0.0181 0.9960
0.2703 -6.6935 -8.2023 0.9717 -0.2341 0.0312
-0.1428 0.4004 -14.7569 0.6874 0.7231 0.0679
6.0971 0.5397 -13.7798 0.4693 0.4909 0.7340
0.2725 -0.3952 14.6916 -0.6880 -0.7237 -0.0536
0.0255 -7.6994 3.9103 0.4753 -0.8772 -0.0678
-0.0511 7.6997 -3.8955 -0.4754 0.8774 0.0649
0.7306 1.2923 14.2566 -0.8245 -0.5658 0.0088

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            66765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.584
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 123.00   0.50    0.12    --   47.70  19.00   0.00  176
  2  ω     99.00 127.00   0.50    0.49    --  107.74  57.00 -90.00   56
  3  ω    130.00 177.00   0.50    0.49    --  107.74  57.00 -90.00   94
  4  ω    149.00 178.00   0.50    0.49    --  107.74  57.00-150.00   58
  5  ω    143.00 175.00   0.50    0.49    --  107.74  69.00 -54.54   64
  6  ω    142.00 176.00   0.50    0.49    --  107.74  77.00   0.00   68
  7  ω     96.00 178.00   0.50    0.49    --  107.74 124.00 -96.00  164
  8  ω    103.00 171.00   0.50    0.49    --  107.74  77.00  30.00  136
  9  ω    104.00 137.00   0.50    0.49    --  107.74  77.00   0.00   66
 10  ω     95.00 172.00   0.50    0.49    --  107.74  57.00 -60.00  154
 11  ω     91.00 167.00   0.50    0.49    --  107.74  65.00  88.92  152
 12  ω     99.00 147.00   0.50    0.49    --  107.74  37.00 150.00   96
 13  ω     93.00 178.00   0.50    0.49    --  107.74  57.00  60.00  170
 14  ω     90.00 128.00   0.50    0.49    --  107.74  69.00 -54.54   76
 15  ω     95.00 175.00   0.50    0.49    --  107.74  57.00-120.00  160
 16  ω     95.00 176.00   0.50    0.49    --  107.74  37.00-180.00  162
 17  ω     95.00 137.00   0.50    0.49    --  107.74  57.00-150.00   84
 18  ω     92.00 175.00   0.50    0.49    --  107.74  68.00 -14.73  166
 19  ω     81.00 169.00   0.50    0.49    --  107.74 146.00  69.00  176
 20  ω     35.00 121.00   0.50    0.12    --   47.70  37.00-180.00  172
 21  ω     77.00 104.00   0.50    0.49    --  107.74 -77.00-180.00   54
 22  ω     34.00  95.00   0.50    0.12    --   47.70-124.00-176.00  122
 23  ω     35.00 111.00   0.50    0.49    --  107.74-124.00-176.00  152
 24  ω     49.00 111.00   0.50    0.49    --  107.74-125.00 -60.00  124
 25  ω     46.00 108.00   0.50    0.12    --   47.70-146.00  18.00  124
 26  ω     46.00 127.00   0.50    0.49    --  107.74-146.00  18.00  162
 27  ω     82.00 107.00   0.50    0.49    --  107.74-106.00 124.22   50
 28  ω     38.00 111.00   0.50    0.49    --  107.74-125.00 150.00  146
 29  ω     38.00 111.00   0.50    0.49    --  107.74-125.00  30.00  146
 30  ω     35.00  60.00   0.50    0.49    --  107.74-106.00 124.22   50
 31  ω     35.00 102.00   0.50    0.49    --  107.74 -99.00  60.00  134
 32  ω     36.00  92.00   0.50    0.49    --  107.74 -99.00  30.00  112
 33  ω     37.00  64.00   0.50    0.49    --  107.74 -57.00 -60.00   54
 34  ω     40.00  96.00   0.50    0.49    --  107.74 -77.00 -90.00  112
 35  ω     36.00 102.00   0.50    0.49    --  107.74 -99.00-150.00  132
 36  ω     36.00  70.00   0.50    0.49    --  107.74 -77.00-180.00   68
 37  ω     31.00 120.00   0.50    0.12    --   47.70  63.00-140.97  178
 38  ω     33.00 120.00   0.50    0.12    --   47.70  57.00-180.00  174
 39  ω     31.00 120.00   0.50    0.12    --   47.70  61.00-114.42  178
 40  ω     35.00 121.00   0.50    0.12    --   47.70  37.00  60.00  172
 41  ω     33.00 120.00   0.50    0.12    --   47.70  57.00  30.00  174
 42  ω     30.00 120.00   0.50    0.12    --   47.70  64.00 -87.74  180
 43  ω     30.00 120.00   0.50    0.12    --   47.70  64.00 -54.65  180
 44  ω     33.00 120.00   0.50    0.12    --   47.70  57.00-159.12  174
 45  ω     33.00 120.00   0.50    0.12    --   47.70  57.00   0.00  174
 46  ω     33.00 120.00   0.50    0.12    --   47.70  57.00  90.00  174
 47  ω     33.00  59.00   0.50    0.12    --   47.70  57.00  60.00   52
 48  ω     35.00  65.00   0.50    0.49    --  107.74 -57.00 150.00   60
 49  ω    -86.00 -12.00   0.50    0.12    --  -47.70 124.00 -96.00  148
 50  ω    -85.00 -13.00   0.50    0.49    --  -86.25 124.00 -96.00  144
 51  ω    -87.00 -62.00   0.50    0.49    --  -86.25 146.00  69.00   50
 52  ω   -101.00 -24.00   0.50    0.12    --  -47.70 146.00  69.00  154
 53  ω   -119.00 -33.00   0.50    0.12    --  -47.70 -57.00  60.00  172
 54  ω    -94.00 -69.00   0.50    0.49    --  -86.25 -63.00 -75.30   50
 55  ω    -99.00 -69.00   0.50    0.49    --  -86.25 -62.00 -36.97   60
 56  ω    -95.00 -69.00   0.50    0.49    --  -86.25 -62.00 -25.06   52
 57  ω    -96.00 -71.00   0.50    0.49    --  -86.25 -62.00 -82.80   50
 58  ω   -102.00 -72.00   0.50    0.49    --  -86.25 -64.00-116.63   60
 59  ω   -103.00 -69.00   0.50    0.49    --  -86.25 -62.00-135.68   68
 60  ω    -95.00 -69.00   0.50    0.49    --  -86.25 -63.00-168.95   52
 61  ω    -97.00 -71.00   0.50    0.49    --  -86.25 -62.00-157.42   52
 62  ω    -96.00 -71.00   0.50    0.49    --  -86.25 -57.00-120.00   50
 63  ω    -99.00 -72.00   0.50    0.49    --  -86.25 -53.00 -75.32   54
 64  ω    -95.00 -69.00   0.50    0.49    --  -86.25 -62.00 -92.17   52
 65  ω    -96.00 -71.00   0.50    0.49    --  -86.25 -57.00 -60.00   50
 66  ω    -98.00 -72.00   0.50    0.49    --  -86.25 -64.00  -1.24   52
 67  ω    -94.00 -69.00   0.50    0.49    --  -86.25 -63.00  15.86   50
 68  ω    -96.00 -71.00   0.50    0.49    --  -86.25 -57.00  52.97   50
 69  ω    -97.00 -69.00   0.50    0.49    --  -86.25 -63.00 107.14   56
 70  ω    -98.00 -69.00   0.50    0.49    --  -86.25 -63.00 148.07   58
 71  ω    -95.00 -70.00   0.50    0.49    --  -86.25 -60.00 172.58   50
 72  ω    -94.00 -69.00   0.50    0.49    --  -86.25 -63.00 158.35   50
 73  ω   -109.00 -71.00   0.50    0.49    --  -86.25 -57.00 120.00   76
 74  ω   -104.00 -69.00   0.50    0.49    --  -86.25 -63.00  81.91   70
 75  ω    -96.00 -70.00   0.50    0.49    --  -86.25 -61.00  46.39   52
 76  ω    -98.00 -72.00   0.50    0.49    --  -86.25 -64.00  -8.60   52
 77  ω   -102.00 -72.00   0.50    0.49    --  -86.25 -64.00  40.05   60
 78  ω   -103.00 -70.00   0.50    0.49    --  -86.25 -60.00  82.51   66
 79  ω   -107.00 -70.00   0.50    0.49    --  -86.25 -60.00  25.65   74
 80  ω   -119.00 -30.00   0.50    0.12    --  -47.70 -63.00  48.55  178
 81  ω    -97.00 -70.00   0.50    0.49    --  -86.25 -63.00-100.02   54
 82  ω    -96.00 -70.00   0.50    0.49    --  -86.25 -62.00-139.62   52
 83  ω   -119.00 -33.00   0.50    0.12    --  -47.70 -57.00-120.00  172
 84  ω   -115.00 -69.00   0.50    0.49    --  -86.25 -62.00  -1.67   92
 85  ω   -119.00 -33.00   0.50    0.12    --  -47.70 -57.00  90.00  172
 86  ω   -110.00 -69.00   0.50    0.49    --  -86.25 -62.00 132.85   82
 87  ω   -119.00 -35.00   0.50    0.12    --  -47.70 -47.00  97.94  168
 88  ω   -119.00 -59.00   0.50    0.12    --  -47.70-146.00  18.00  120
 89  ω   -140.00-114.00   0.50    0.49    --  -86.25 -62.00 132.85   52
 90  ω   -141.00-115.00   0.50    0.49    --  -86.25 -60.00 172.58   52
 91  ω   -157.00-132.00   0.50    0.49    --  -86.25 -60.00  82.51   50
 92  ω   -156.00-130.00   0.50    0.49    --  -86.25 -60.00  25.65   52
 93  ω   -159.00-115.00   0.50    0.49    --  -86.25 -63.00  15.86   88
 94  ω   -146.00-120.00   0.50    0.49    --  -86.25 -57.00 -60.00   52
 95  ω   -158.00-114.00   0.50    0.49    --  -86.25 -62.00-139.62   88
 96  ω   -140.00-114.00   0.50    0.49    --  -86.25 -62.00-135.68   52
 97  ω   -156.00-130.00   0.50    0.49    --  -86.25 -64.00-116.63   52
 98  ω   -159.00-133.00   0.50    0.49    --  -86.25 -63.00 -75.30   52
 99  ω   -159.00-123.00   0.50    0.49    --  -86.25 -62.00 -82.80   72
100  ω   -158.00-132.00   0.50    0.49    --  -86.25 -62.00-157.42   52
101  ω   -158.00-131.00   0.50    0.49    --  -86.25 -63.00-100.02   54
102  ω   -159.00 -74.00   0.50    0.49    --  -86.25-124.00-176.00  170
103  ω   -152.00 -59.00   0.50    0.49    --  -86.25-146.00  18.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253995000
_diffrn_orient_matrix_UB_12      -0.0865394000
_diffrn_orient_matrix_UB_13      -0.0486850000
_diffrn_orient_matrix_UB_21      -0.0319831000
_diffrn_orient_matrix_UB_22      0.0903448000
_diffrn_orient_matrix_UB_23      -0.0462389000
_diffrn_orient_matrix_UB_31      0.1074580000
_diffrn_orient_matrix_UB_32      0.0063779000
_diffrn_orient_matrix_UB_33      -0.0054700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3457
_reflns_number_total             3467
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+6.2526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C14(H14), C4(H4), C7(H7), C5(H5), C13(H13), C6(H6),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_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
Mo Mo 0.53787(2) 0.30921(2) 0.61109(2) 0.01340(6) Uani 1 1 d . . . . .
S1 S 0.39985(3) 0.44765(3) 0.59780(2) 0.01557(10) Uani 1 1 d . . . . .
S2 S 0.38666(3) 0.21858(4) 0.54350(2) 0.01758(10) Uani 1 1 d . . . . .
F2 F 0.77424(9) -0.16739(9) 0.65755(6) 0.0308(3) Uani 1 1 d . . . . .
F3 F 0.85058(10) -0.00447(10) 0.67899(6) 0.0403(3) Uani 1 1 d . . . . .
F4 F 0.72648(10) -0.05029(10) 0.71912(6) 0.0363(3) Uani 1 1 d . . . . .
O1 O 0.64023(11) 0.17232(12) 0.53184(6) 0.0268(3) Uani 1 1 d . . . . .
F1 F 0.69065(13) -0.01388(12) 0.62200(6) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.63778(11) 0.48214(11) 0.54970(7) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.60268(14) 0.22016(15) 0.56137(8) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.53315(14) 0.61686(15) 0.64545(8) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.583365 0.563380 0.658995 0.023 Uiso 1 1 calc R U . . .
C10 C 0.43839(13) 0.58653(14) 0.61239(7) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.36514(15) 0.66467(15) 0.59175(8) 0.0211(4) Uani 1 1 d . . . . .
H11 H 0.301065 0.643749 0.568237 0.025 Uiso 1 1 calc R U . . .
C14 C 0.55397(15) 0.72621(16) 0.65857(8) 0.0222(4) Uani 1 1 d . . . . .
H14 H 0.618696 0.747616 0.680912 0.027 Uiso 1 1 calc R U . . .
C3 C 0.52490(15) 0.33308(16) 0.70738(7) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.62390(14) 0.35834(16) 0.70576(7) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.655887 0.426959 0.714352 0.025 Uiso 1 1 calc R U . . .
C9 C 0.35910(14) 0.41927(15) 0.66351(8) 0.0206(4) Uani 1 1 d . . . . .
H9A H 0.313822 0.477816 0.669077 0.025 Uiso 1 1 calc R U . . .
H9B H 0.321684 0.349876 0.658323 0.025 Uiso 1 1 calc R U . . .
C7 C 0.50685(15) 0.22164(16) 0.69254(8) 0.0210(4) Uani 1 1 d . . . . .
H7 H 0.446947 0.183070 0.690495 0.025 Uiso 1 1 calc R U . . .
C5 C 0.66622(14) 0.26281(17) 0.68903(8) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.731207 0.256486 0.683899 0.027 Uiso 1 1 calc R U . . .
C2 C 0.59832(14) 0.41907(15) 0.57158(8) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.48005(16) 0.80395(14) 0.63898(9) 0.0232(4) Uani 1 1 d . . . . .
H13 H 0.494097 0.878364 0.648518 0.028 Uiso 1 1 calc R U . . .
C6 C 0.59400(16) 0.17802(16) 0.68128(8) 0.0231(4) Uani 1 1 d . . . . .
H6 H 0.602690 0.105064 0.670475 0.028 Uiso 1 1 calc R U . . .
C12 C 0.38595(15) 0.77354(16) 0.60562(9) 0.0237(4) Uani 1 1 d . . . . .
H12 H 0.335681 0.827024 0.592227 0.028 Uiso 1 1 calc R U . . .
C17 C 0.38794(16) 0.23786(17) 0.46858(8) 0.0261(4) Uani 1 1 d . . . . .
H17A H 0.383604 0.315688 0.459343 0.039 Uiso 1 1 calc R U . . .
H17B H 0.330902 0.199995 0.442631 0.039 Uiso 1 1 calc R U . . .
H17C H 0.450010 0.208384 0.463037 0.039 Uiso 1 1 calc R U . . .
C8 C 0.44811(15) 0.41187(16) 0.71741(8) 0.0220(4) Uani 1 1 d . . . . .
H8A H 0.478706 0.484692 0.726584 0.026 Uiso 1 1 calc R U . . .
H8B H 0.425339 0.387460 0.751284 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40284(17) 0.07311(15) 0.54995(9) 0.0280(4) Uani 1 1 d . . . . .
H16A H 0.469033 0.053659 0.546301 0.042 Uiso 1 1 calc R U . . .
H16B H 0.351565 0.037283 0.518904 0.042 Uiso 1 1 calc R U . . .
H16C H 0.396730 0.049382 0.588160 0.042 Uiso 1 1 calc R U . . .
B1 B 0.75985(17) -0.05851(17) 0.66945(10) 0.0233(5) 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
Mo S1 2.5231(4) . ?
Mo S2 2.5314(4) . ?
Mo C1 2.0002(19) . ?
Mo C3 2.3641(17) . ?
Mo C4 2.3211(17) . ?
Mo C7 2.3574(18) . ?
Mo C5 2.2673(18) . ?
Mo C2 1.963(2) . ?
Mo C6 2.2984(18) . ?
S1 C10 1.7953(18) . ?
S1 C9 1.8370(18) . ?
S2 C17 1.8022(19) . ?
S2 C16 1.804(2) . ?
F2 B1 1.394(2) . ?
F3 B1 1.391(3) . ?
F4 B1 1.387(3) . ?
O1 C1 1.147(2) . ?
F1 B1 1.381(3) . ?
O2 C2 1.154(2) . ?
C15 H15 0.9500 . ?
C15 C10 1.390(3) . ?
C15 C14 1.393(3) . ?
C10 C11 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(3) . ?
C3 C4 1.426(3) . ?
C3 C7 1.420(3) . ?
C3 C8 1.511(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.522(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.419(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Mo S2 75.164(14) . . ?
C1 Mo S1 138.43(5) . . ?
C1 Mo S2 79.42(5) . . ?
C1 Mo C3 143.87(7) . . ?
C1 Mo C4 121.25(7) . . ?
C1 Mo C7 116.76(7) . . ?
C1 Mo C5 87.83(7) . . ?
C1 Mo C6 85.76(7) . . ?
C3 Mo S1 77.23(5) . . ?
C3 Mo S2 113.43(5) . . ?
C4 Mo S1 96.84(5) . . ?
C4 Mo S2 148.07(5) . . ?
C4 Mo C3 35.41(7) . . ?
C4 Mo C7 58.98(7) . . ?
C7 Mo S1 96.05(5) . . ?
C7 Mo S2 90.68(5) . . ?
C7 Mo C3 35.01(7) . . ?
C5 Mo S1 132.51(5) . . ?
C5 Mo S2 137.81(5) . . ?
C5 Mo C3 59.52(7) . . ?
C5 Mo C4 36.02(7) . . ?
C5 Mo C7 59.69(7) . . ?
C5 Mo C6 36.39(8) . . ?
C2 Mo S1 83.61(5) . . ?
C2 Mo S2 113.03(5) . . ?
C2 Mo C1 76.74(7) . . ?
C2 Mo C3 122.36(7) . . ?
C2 Mo C4 96.30(7) . . ?
C2 Mo C7 155.14(7) . . ?
C2 Mo C5 102.60(8) . . ?
C2 Mo C6 136.49(8) . . ?
C6 Mo S1 131.32(5) . . ?
C6 Mo S2 102.13(5) . . ?
C6 Mo C3 59.02(7) . . ?
C6 Mo C4 59.75(7) . . ?
C6 Mo C7 35.47(7) . . ?
C10 S1 Mo 116.11(6) . . ?
C10 S1 C9 99.34(8) . . ?
C9 S1 Mo 99.71(6) . . ?
C17 S2 Mo 109.70(7) . . ?
C17 S2 C16 100.34(10) . . ?
C16 S2 Mo 108.64(7) . . ?
O1 C1 Mo 177.62(17) . . ?
C10 C15 H15 120.2 . . ?
C10 C15 C14 119.54(17) . . ?
C14 C15 H15 120.2 . . ?
C15 C10 S1 123.51(14) . . ?
C11 C10 S1 115.94(14) . . ?
C11 C10 C15 120.42(17) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.79(18) . . ?
C12 C11 H11 120.1 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.97(18) . . ?
C13 C14 H14 120.0 . . ?
C4 C3 Mo 70.65(10) . . ?
C4 C3 C8 126.73(18) . . ?
C7 C3 Mo 72.24(10) . . ?
C7 C3 C4 108.08(17) . . ?
C7 C3 C8 124.97(18) . . ?
C8 C3 Mo 118.60(12) . . ?
Mo C4 H4 121.8 . . ?
C3 C4 Mo 73.94(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Mo 69.92(10) . . ?
C5 C4 C3 107.90(17) . . ?
C5 C4 H4 126.0 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 S1 110.89(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
Mo C7 H7 122.9 . . ?
C3 C7 Mo 72.75(10) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Mo 70.00(11) . . ?
C6 C7 C3 108.00(18) . . ?
C6 C7 H7 126.0 . . ?
Mo C5 H5 118.8 . . ?
C4 C5 Mo 74.06(10) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 107.94(17) . . ?
C6 C5 Mo 73.00(10) . . ?
C6 C5 H5 126.0 . . ?
O2 C2 Mo 177.11(17) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.33(17) . . ?
C12 C13 H13 119.8 . . ?
Mo C6 H6 120.6 . . ?
C7 C6 Mo 74.53(10) . . ?
C7 C6 C5 108.07(17) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 Mo 70.62(10) . . ?
C5 C6 H6 126.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.93(18) . . ?
C13 C12 H12 120.0 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C8 C9 110.77(15) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F3 B1 F2 108.46(17) . . ?
F4 B1 F2 110.09(17) . . ?
F4 B1 F3 109.21(17) . . ?
F1 B1 F2 108.84(17) . . ?
F1 B1 F3 110.07(18) . . ?
F1 B1 F4 110.14(18) . . ?

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
Mo S1 C10 C15 -19.33(17) . . . . ?
Mo S1 C10 C11 164.81(12) . . . . ?
Mo S1 C9 C8 47.40(13) . . . . ?
Mo C3 C4 C5 -62.07(12) . . . . ?
Mo C3 C7 C6 61.48(13) . . . . ?
Mo C3 C8 C9 29.3(2) . . . . ?
Mo C4 C5 C6 -65.66(13) . . . . ?
Mo C7 C6 C5 63.10(13) . . . . ?
Mo C5 C6 C7 -65.66(13) . . . . ?
S1 C10 C11 C12 174.20(15) . . . . ?
S1 C9 C8 C3 -52.05(18) . . . . ?
C15 C10 C11 C12 -1.8(3) . . . . ?
C15 C14 C13 C12 -1.0(3) . . . . ?
C10 S1 C9 C8 -71.32(14) . . . . ?
C10 C15 C14 C13 0.4(3) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C14 C15 C10 S1 -174.72(14) . . . . ?
C14 C15 C10 C11 1.0(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C3 C4 C5 Mo 64.68(12) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C7 C6 Mo -63.25(13) . . . . ?
C3 C7 C6 C5 -0.2(2) . . . . ?
C4 C3 C7 Mo -61.93(12) . . . . ?
C4 C3 C7 C6 -0.4(2) . . . . ?
C4 C3 C8 C9 115.6(2) . . . . ?
C4 C5 C6 Mo 66.36(12) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C9 S1 C10 C15 86.40(17) . . . . ?
C9 S1 C10 C11 -89.47(15) . . . . ?
C7 C3 C4 Mo 62.95(12) . . . . ?
C7 C3 C4 C5 0.9(2) . . . . ?
C7 C3 C8 C9 -58.3(2) . . . . ?
C8 C3 C4 Mo -111.77(17) . . . . ?
C8 C3 C4 C5 -173.84(17) . . . . ?
C8 C3 C7 Mo 112.91(17) . . . . ?
C8 C3 C7 C6 174.39(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.321
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# 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_jv220120w_vinklarek
_database_code_depnum_ccdc_archive 'CCDC 2244390'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Czech Academy of Science
Czech Republic
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-06-22 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         'C18 H19 O2 S W, B F4'
_chemical_formula_sum            'C18 H19 B F4 O2 S W'
_chemical_formula_weight         570.05
_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'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.4942(7)
_cell_length_b                   12.2026(4)
_cell_length_c                   15.1267(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3782.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9105
_cell_measurement_theta_min      2.3635
_cell_measurement_theta_max      29.9858

_exptl_crystal_description       bar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    6.266
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.81
_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 PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93892
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4342
_reflns_number_gt                4195
_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 vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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)+(0.0187P)²+12.2339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4342
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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
W1 W 0.39602(2) 0.70752(2) 0.44739(2) 0.01995(5) Uani 1 1 d . . . . .
S1 S 0.40964(4) 0.57062(6) 0.32259(5) 0.02339(15) Uani 1 1 d . . . . .
O1 O 0.45870(13) 0.8510(2) 0.59894(17) 0.0385(6) Uani 1 1 d . . . . .
O2 O 0.44896(13) 0.5337(2) 0.58120(16) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.43593(18) 0.8036(3) 0.5424(2) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.43136(15) 0.5952(3) 0.5291(2) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.29071(15) 0.6867(3) 0.3830(2) 0.0267(7) Uani 1 1 d . . . . .
C4 C 0.31005(17) 0.7988(3) 0.3751(2) 0.0288(7) Uani 1 1 d . . . . .
H4 H 0.316434 0.837918 0.321474 0.035 Uiso 1 1 calc R U . . .
C5 C 0.31797(16) 0.8409(3) 0.4614(2) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.330229 0.913791 0.475904 0.034 Uiso 1 1 calc R U . . .
C6 C 0.30433(16) 0.7548(3) 0.5235(2) 0.0277(7) Uani 1 1 d . . . . .
H6 H 0.306097 0.760321 0.586078 0.033 Uiso 1 1 calc R U . . .
C7 C 0.28775(15) 0.6602(3) 0.4741(2) 0.0272(6) Uani 1 1 d . . . . .
H7 H 0.276553 0.590678 0.498031 0.033 Uiso 1 1 calc R U . . .
C8 C 0.27912(17) 0.6101(3) 0.3072(2) 0.0334(8) Uani 1 1 d . . . . .
H8A H 0.242711 0.637838 0.270439 0.040 Uiso 1 1 calc R U . . .
H8B H 0.266837 0.536928 0.329956 0.040 Uiso 1 1 calc R U . . .
C9 C 0.34010(18) 0.6008(3) 0.2516(2) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.347721 0.670456 0.219575 0.038 Uiso 1 1 calc R U . . .
H9B H 0.334688 0.541714 0.207351 0.038 Uiso 1 1 calc R U . . .
C10 C 0.39383(14) 0.4302(3) 0.3507(2) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.36494(15) 0.3976(3) 0.4295(2) 0.0258(6) Uani 1 1 d . . . . .
H11 H 0.350047 0.450690 0.470776 0.031 Uiso 1 1 calc R U . . .
C12 C 0.35804(16) 0.2865(3) 0.4475(2) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.339804 0.263519 0.502165 0.034 Uiso 1 1 calc R U . . .
C13 C 0.37755(18) 0.2094(3) 0.3863(3) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.372061 0.133651 0.398545 0.040 Uiso 1 1 calc R U . . .
C14 C 0.40500(19) 0.2420(3) 0.3073(3) 0.0372(8) Uani 1 1 d . . . . .
H14 H 0.417709 0.188490 0.265040 0.045 Uiso 1 1 calc R U . . .
C15 C 0.41419(18) 0.3528(3) 0.2891(2) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.434110 0.375184 0.235393 0.037 Uiso 1 1 calc R U . . .
C16 C 0.50470(16) 0.7349(3) 0.4047(2) 0.0313(7) Uani 1 1 d . . . . .
H16A H 0.535951 0.776978 0.443355 0.038 Uiso 1 1 d R U . . .
H16B H 0.523651 0.666278 0.384155 0.038 Uiso 1 1 d R U . . .
C17 C 0.46389(17) 0.8017(3) 0.3539(2) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.450811 0.782489 0.297254 0.036 Uiso 1 1 d R U . . .
C18 C 0.4648(2) 0.9248(3) 0.3637(3) 0.0384(8) Uani 1 1 d . . . . .
H18A H 0.501689 0.954997 0.330598 0.058 Uiso 1 1 calc R U . . .
H18B H 0.469171 0.943916 0.426367 0.058 Uiso 1 1 calc R U . . .
H18C H 0.423953 0.955312 0.340606 0.058 Uiso 1 1 calc R U . . .
B1 B 0.1778(2) 0.4449(3) 0.1409(3) 0.0353(9) Uani 1 1 d . . . . .
F1 F 0.19640(18) 0.3393(2) 0.16207(18) 0.0707(9) Uani 1 1 d . . . . .
F2 F 0.23362(13) 0.5054(2) 0.11959(16) 0.0539(6) Uani 1 1 d . . . . .
F3 F 0.13872(14) 0.4420(2) 0.06631(16) 0.0514(6) Uani 1 1 d . . . . .
F4 F 0.14717(14) 0.4945(2) 0.21093(17) 0.0609(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C2 1.982(3) . ?
W1 C1 2.027(3) . ?
W1 C6 2.278(3) . ?
W1 C5 2.292(3) . ?
W1 C17 2.292(3) . ?
W1 C7 2.328(3) . ?
W1 C16 2.343(3) . ?
W1 C4 2.354(3) . ?
W1 C3 2.381(3) . ?
W1 S1 2.5362(8) . ?
S1 C10 1.795(3) . ?
S1 C9 1.822(3) . ?
O1 C1 1.133(4) . ?
O2 C2 1.146(4) . ?
C3 C7 1.417(5) . ?
C3 C4 1.430(5) . ?
C3 C8 1.498(4) . ?
C4 C5 1.412(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.437(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.390(4) . ?
C10 C15 1.391(5) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.398(5) . ?
C16 H16A 1.0078 . ?
C16 H16B 0.9737 . ?
C17 C18 1.509(5) . ?
C17 H17 0.9283 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 F4 1.372(5) . ?
B1 F1 1.381(5) . ?
B1 F3 1.384(5) . ?
B1 F2 1.400(5) . ?

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 W1 C1 79.07(13) . . ?
C2 W1 C6 99.29(12) . . ?
C1 W1 C6 80.10(13) . . ?
C2 W1 C5 133.50(12) . . ?
C1 W1 C5 78.78(13) . . ?
C6 W1 C5 36.65(12) . . ?
C2 W1 C17 120.62(13) . . ?
C1 W1 C17 84.40(13) . . ?
C6 W1 C17 133.25(12) . . ?
C5 W1 C17 97.14(12) . . ?
C2 W1 C7 93.92(12) . . ?
C1 W1 C7 113.89(13) . . ?
C6 W1 C7 35.80(12) . . ?
C5 W1 C7 59.68(12) . . ?
C17 W1 C7 144.08(12) . . ?
C2 W1 C16 85.57(13) . . ?
C1 W1 C16 74.29(14) . . ?
C6 W1 C16 152.55(13) . . ?
C5 W1 C16 126.00(12) . . ?
C17 W1 C16 35.10(12) . . ?
C7 W1 C16 171.58(12) . . ?
C2 W1 C4 152.91(13) . . ?
C1 W1 C4 110.96(13) . . ?
C6 W1 C4 59.83(12) . . ?
C5 W1 C4 35.36(11) . . ?
C17 W1 C4 86.00(13) . . ?
C7 W1 C4 58.99(12) . . ?
C16 W1 C4 121.08(12) . . ?
C2 W1 C3 120.81(13) . . ?
C1 W1 C3 135.84(13) . . ?
C6 W1 C3 59.07(11) . . ?
C5 W1 C3 58.73(12) . . ?
C17 W1 C3 110.57(12) . . ?
C7 W1 C3 34.99(11) . . ?
C16 W1 C3 139.84(12) . . ?
C4 W1 C3 35.14(12) . . ?
C2 W1 S1 88.20(9) . . ?
C1 W1 S1 149.80(10) . . ?
C6 W1 S1 129.32(9) . . ?
C5 W1 S1 127.83(9) . . ?
C17 W1 S1 78.72(9) . . ?
C7 W1 S1 94.05(8) . . ?
C16 W1 S1 77.54(9) . . ?
C4 W1 S1 92.76(8) . . ?
C3 W1 S1 74.04(8) . . ?
C10 S1 C9 101.05(16) . . ?
C10 S1 W1 115.63(11) . . ?
C9 S1 W1 102.68(11) . . ?
O1 C1 W1 175.3(3) . . ?
O2 C2 W1 174.9(3) . . ?
C7 C3 C4 108.2(3) . . ?
C7 C3 C8 126.5(3) . . ?
C4 C3 C8 125.2(3) . . ?
C7 C3 W1 70.45(18) . . ?
C4 C3 W1 71.38(18) . . ?
C8 C3 W1 121.5(2) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 W1 69.92(18) . . ?
C3 C4 W1 73.48(18) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
W1 C4 H4 122.1 . . ?
C4 C5 C6 108.4(3) . . ?
C4 C5 W1 74.72(19) . . ?
C6 C5 W1 71.14(18) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
W1 C5 H5 120.1 . . ?
C7 C6 C5 107.3(3) . . ?
C7 C6 W1 74.04(18) . . ?
C5 C6 W1 72.20(18) . . ?
C7 C6 H6 126.3 . . ?
C5 C6 H6 126.3 . . ?
W1 C6 H6 119.3 . . ?
C6 C7 C3 108.4(3) . . ?
C6 C7 W1 70.16(18) . . ?
C3 C7 W1 74.56(18) . . ?
C6 C7 H7 125.8 . . ?
C3 C7 H7 125.8 . . ?
W1 C7 H7 121.2 . . ?
C3 C8 C9 110.0(3) . . ?
C3 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C3 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 S1 109.5(2) . . ?
C8 C9 H9A 109.8 . . ?
S1 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
S1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C15 120.5(3) . . ?
C11 C10 S1 123.6(2) . . ?
C15 C10 S1 115.8(2) . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 119.2(3) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 W1 70.47(19) . . ?
C17 C16 H16A 113.7 . . ?
W1 C16 H16A 121.1 . . ?
C17 C16 H16B 124.3 . . ?
W1 C16 H16B 110.2 . . ?
H16A C16 H16B 111.7 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 W1 74.43(19) . . ?
C18 C17 W1 116.4(2) . . ?
C16 C17 H17 122.2 . . ?
C18 C17 H17 110.2 . . ?
W1 C17 H17 105.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F4 B1 F1 111.1(3) . . ?
F4 B1 F3 112.1(4) . . ?
F1 B1 F3 109.0(3) . . ?
F4 B1 F2 108.6(3) . . ?
F1 B1 F2 108.7(4) . . ?
F3 B1 F2 107.3(3) . . ?

_refine_diff_density_max         1.998
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.090



