# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_p-1_final
_database_code_depnum_ccdc_archive 'CCDC 2298717'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_p-1_final           
;
PROBLEM: Short Inter D...A Contact  S1       ..N1       .       2.78 Ang.
RESPONSE: chalcogen bonding as desired
;
# Added during the CSD deposition process: Friday 05 January 2024 07:01 PM
# end Validation Reply Form

_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        UmeRitter2
_chemical_formula_moiety         'C6 Mo N O5, C13 H8 F3 S2'
_chemical_formula_sum            'C19 H8 F3 Mo N O5 S2'
_chemical_formula_weight         547.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   9.5818(4)
_cell_length_b                   10.4568(5)
_cell_length_c                   11.5348(5)
_cell_angle_alpha                114.713(2)
_cell_angle_beta                 94.029(2)
_cell_angle_gamma                96.506(2)
_cell_volume                     1034.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.490
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5697
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0396 after correction.
The Ratio of minimum to maximum transmission is 0.7636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_preparation       'Salt metathesis of RitterOTf Mo(CO)5Cn NEt4'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.931
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.458
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33264
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.474
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5812
_reflns_number_total             6242
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.080
_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     280
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+0.5827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C21(H21), C12(H12), C14(H14), C22(H22), C13(H13), C23(H23)
;
_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
Mo01 Mo 0.70065(2) 0.33787(2) 0.07297(2) 0.01375(4) Uani 1 1 d . . . . .
S1 S 0.88544(3) 0.31304(3) 0.52095(3) 0.01334(6) Uani 1 1 d . . . . .
S2 S 0.68998(4) -0.00954(4) 0.32355(4) 0.02023(7) Uani 1 1 d . . . . .
F102 F 0.86676(10) 0.10401(11) 0.60035(10) 0.0286(2) Uani 1 1 d . . . . .
F101 F 1.07588(9) 0.21843(11) 0.62427(10) 0.0274(2) Uani 1 1 d . . . . .
F100 F 0.92379(11) 0.31859(12) 0.74810(9) 0.0304(2) Uani 1 1 d . . . . .
O5 O 0.38259(12) 0.32723(13) 0.13736(13) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.66744(13) 0.00816(12) 0.01087(13) 0.0317(3) Uani 1 1 d . . . . .
O4 O 0.70176(13) 0.66163(12) 0.12335(12) 0.0299(2) Uani 1 1 d . . . . .
O3 O 1.02811(13) 0.35763(14) 0.03527(13) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.61187(13) 0.23715(14) -0.22434(11) 0.0303(3) Uani 1 1 d . . . . .
N1 N 0.82094(13) 0.46970(13) 0.38628(12) 0.0201(2) Uani 1 1 d . . . . .
C10 C 0.69987(13) 0.27356(14) 0.50711(12) 0.0145(2) Uani 1 1 d . . . . .
C20 C 0.85467(14) 0.05943(14) 0.29835(13) 0.0147(2) Uani 1 1 d . . . . .
C25 C 0.93545(13) 0.19207(13) 0.37602(12) 0.0133(2) Uani 1 1 d . . . . .
C15 C 0.62223(14) 0.14038(14) 0.42642(13) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.77770(14) 0.41909(14) 0.27866(13) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.68280(15) 0.12723(16) 0.03736(14) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.49536(15) 0.33005(15) 0.11245(14) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.70324(15) 0.54631(15) 0.10461(13) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.64172(15) 0.27430(15) -0.11557(14) 0.0199(3) Uani 1 1 d . . . . .
C100 C 0.94050(15) 0.23048(16) 0.63009(13) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.63508(15) 0.38863(15) 0.58165(14) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.690168 0.479335 0.633153 0.024 Uiso 1 1 calc R U . . .
C24 C 1.06352(14) 0.23929(15) 0.34458(13) 0.0177(2) Uani 1 1 d . . . . .
H24 H 1.114259 0.331863 0.397234 0.021 Uiso 1 1 calc R U . . .
C21 C 0.90904(15) -0.02983(15) 0.18839(13) 0.0181(2) Uani 1 1 d . . . . .
H21 H 0.857117 -0.121195 0.133713 0.022 Uiso 1 1 calc R U . . .
C3 C 0.91084(16) 0.35015(15) 0.04701(14) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.48935(16) 0.36853(17) 0.57937(15) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.443491 0.445431 0.629718 0.029 Uiso 1 1 calc R U . . .
C14 C 0.47474(15) 0.12256(17) 0.42645(15) 0.0226(3) Uani 1 1 d . . . . .
H14 H 0.418617 0.032788 0.373725 0.027 Uiso 1 1 calc R U . . .
C22 C 1.03800(15) 0.01446(15) 0.15907(14) 0.0199(3) Uani 1 1 d . . . . .
H22 H 1.074549 -0.048157 0.085361 0.024 Uiso 1 1 calc R U . . .
C13 C 0.41088(15) 0.23556(18) 0.50319(15) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.311238 0.221577 0.503577 0.030 Uiso 1 1 calc R U . . .
C23 C 1.11531(15) 0.14917(16) 0.23559(14) 0.0206(3) Uani 1 1 d . . . . .
H23 H 1.202671 0.178846 0.213173 0.025 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
Mo01 C1 2.1960(14) . ?
Mo01 C2 2.0488(15) . ?
Mo01 C5 2.0503(14) . ?
Mo01 C4 2.0508(15) . ?
Mo01 C6 2.0059(14) . ?
Mo01 C3 2.0544(15) . ?
S1 C10 1.7596(13) . ?
S1 C25 1.7625(12) . ?
S1 C100 1.8780(14) . ?
S2 C20 1.7540(13) . ?
S2 C15 1.7523(14) . ?
F102 C100 1.3193(17) . ?
F101 C100 1.3211(16) . ?
F100 C100 1.3202(16) . ?
O5 C5 1.1378(18) . ?
O2 C2 1.1398(18) . ?
O4 C4 1.1347(18) . ?
O3 C3 1.1391(19) . ?
O1 C6 1.1506(18) . ?
N1 C1 1.1495(18) . ?
C10 C15 1.3940(19) . ?
C10 C11 1.3971(18) . ?
C20 C25 1.3949(18) . ?
C20 C21 1.4016(18) . ?
C25 C24 1.3986(18) . ?
C15 C14 1.4044(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.3849(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.3841(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C13 H13 0.9500 . ?
C23 H23 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
C2 Mo01 C1 94.98(5) . . ?
C2 Mo01 C5 87.39(6) . . ?
C2 Mo01 C4 175.91(6) . . ?
C2 Mo01 C3 92.70(6) . . ?
C5 Mo01 C1 90.27(5) . . ?
C5 Mo01 C4 89.01(6) . . ?
C5 Mo01 C3 175.95(6) . . ?
C4 Mo01 C1 87.00(5) . . ?
C4 Mo01 C3 91.02(6) . . ?
C6 Mo01 C1 175.72(5) . . ?
C6 Mo01 C2 88.03(6) . . ?
C6 Mo01 C5 92.91(6) . . ?
C6 Mo01 C4 90.19(6) . . ?
C6 Mo01 C3 91.14(6) . . ?
C3 Mo01 C1 85.68(5) . . ?
C10 S1 C25 106.33(6) . . ?
C10 S1 C100 100.62(6) . . ?
C25 S1 C100 99.65(6) . . ?
C15 S2 C20 104.66(6) . . ?
C15 C10 S1 123.47(10) . . ?
C15 C10 C11 122.19(12) . . ?
C11 C10 S1 114.32(10) . . ?
C25 C20 S2 126.78(10) . . ?
C25 C20 C21 117.62(12) . . ?
C21 C20 S2 115.60(10) . . ?
C20 C25 S1 123.07(10) . . ?
C20 C25 C24 122.27(12) . . ?
C24 C25 S1 114.66(10) . . ?
C10 C15 S2 126.54(10) . . ?
C10 C15 C14 117.61(12) . . ?
C14 C15 S2 115.85(11) . . ?
N1 C1 Mo01 175.69(12) . . ?
O2 C2 Mo01 175.80(14) . . ?
O5 C5 Mo01 178.39(14) . . ?
O4 C4 Mo01 178.37(13) . . ?
O1 C6 Mo01 178.01(13) . . ?
F102 C100 S1 113.67(10) . . ?
F102 C100 F101 109.09(12) . . ?
F102 C100 F100 109.24(12) . . ?
F101 C100 S1 108.15(9) . . ?
F100 C100 S1 107.19(10) . . ?
F100 C100 F101 109.43(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.03(14) . . ?
C12 C11 H11 120.5 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.05(13) . . ?
C23 C24 H24 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.34(13) . . ?
C22 C21 H21 119.8 . . ?
O3 C3 Mo01 178.57(14) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.58(13) . . ?
C13 C12 H12 120.2 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.16(14) . . ?
C13 C14 H14 119.9 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(12) . . ?
C23 C22 H22 119.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.36(13) . . ?
C14 C13 H13 119.3 . . ?
C24 C23 C22 119.37(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C10 C15 S2 -1.07(19) . . . . ?
S1 C10 C15 C14 178.83(11) . . . . ?
S1 C10 C11 C12 -179.02(11) . . . . ?
S1 C25 C24 C23 177.02(11) . . . . ?
S2 C20 C25 S1 2.65(18) . . . . ?
S2 C20 C25 C24 -177.50(11) . . . . ?
S2 C20 C21 C22 179.68(11) . . . . ?
S2 C15 C14 C13 -179.06(12) . . . . ?
C10 S1 C25 C20 -25.26(13) . . . . ?
C10 S1 C25 C24 154.89(10) . . . . ?
C10 S1 C100 F102 42.89(11) . . . . ?
C10 S1 C100 F101 164.18(10) . . . . ?
C10 S1 C100 F100 -77.92(10) . . . . ?
C10 C15 C14 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C20 S2 C15 C10 -21.59(14) . . . . ?
C20 S2 C15 C14 158.51(11) . . . . ?
C20 C25 C24 C23 -2.8(2) . . . . ?
C20 C21 C22 C23 -1.5(2) . . . . ?
C25 S1 C10 C15 24.52(13) . . . . ?
C25 S1 C10 C11 -153.82(10) . . . . ?
C25 S1 C100 F102 -65.89(11) . . . . ?
C25 S1 C100 F101 55.40(11) . . . . ?
C25 S1 C100 F100 173.29(10) . . . . ?
C25 C20 C21 C22 -0.5(2) . . . . ?
C25 C24 C23 C22 0.8(2) . . . . ?
C15 S2 C20 C25 20.76(14) . . . . ?
C15 S2 C20 C21 -159.42(11) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C15 C14 C13 C12 1.2(2) . . . . ?
C100 S1 C10 C15 -78.93(13) . . . . ?
C100 S1 C10 C11 102.72(11) . . . . ?
C100 S1 C25 C20 78.90(12) . . . . ?
C100 S1 C25 C24 -100.95(11) . . . . ?
C11 C10 C15 S2 177.14(11) . . . . ?
C11 C10 C15 C14 -3.0(2) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C21 C20 C25 S1 -177.17(10) . . . . ?
C21 C20 C25 C24 2.7(2) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2c_forced
_database_code_depnum_ccdc_archive 'CCDC 2298718'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_c2c_forced          
;
PROBLEM: Short Inter D...A Contact  S1       ..N1       .       2.72 Ang.
RESPONSE: chalcogen bonding as desired
;
# Added during the CSD deposition process: Friday 05 January 2024 07:01 PM
# end Validation Reply Form

_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        TNSUmeF2
_chemical_formula_moiety         'C6 Mo N O5, C13 H6 F5 S, C H2 Cl2'
_chemical_formula_sum            'C20 H8 Cl2 F5 Mo N O5 S'
_chemical_formula_weight         636.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.1737(7)
_cell_length_b                   10.1525(3)
_cell_length_c                   25.8418(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.060(2)
_cell_angle_gamma                90
_cell_volume                     4768.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.8322.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_preparation       
'Salt metathesis from Mo(CO)5CN NEt4 and UmeF2 Barf'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.714
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.527
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5206
_reflns_number_total             5912
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.185
_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)+(0.0001P)²+32.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0966
_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:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C10(H10), C15(H15), C18(H18), C16(H16)
;
_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
Mo01 Mo 0.59420(2) 0.14318(3) 0.42655(2) 0.02099(8) Uani 1 1 d . . . . .
S1 S 0.40118(4) 0.37834(8) 0.27718(3) 0.01783(16) Uani 1 1 d . . . . .
Cl1 Cl 0.54557(7) 0.67576(12) 0.30840(4) 0.0456(3) Uani 1 1 d . . . . .
Cl2 Cl 0.65873(8) 0.68408(16) 0.38786(6) 0.0654(4) Uani 1 1 d . . . . .
F3 F 0.25604(11) 0.3452(2) 0.26583(8) 0.0263(4) Uani 1 1 d . . . . .
F5 F 0.34686(13) -0.16528(19) 0.33505(9) 0.0303(5) Uani 1 1 d . . . . .
F2 F 0.29746(13) 0.5393(2) 0.24833(9) 0.0334(5) Uani 1 1 d . . . . .
F1 F 0.31536(12) 0.3792(3) 0.19537(8) 0.0367(6) Uani 1 1 d . . . . .
F4 F 0.32097(16) 0.4683(3) 0.49082(9) 0.0492(7) Uani 1 1 d . . . . .
O4 O 0.69649(16) -0.0029(3) 0.34567(10) 0.0391(7) Uani 1 1 d . . . . .
N1 N 0.52781(15) 0.3232(3) 0.32895(10) 0.0182(5) Uani 1 1 d . . . . .
O2 O 0.47810(17) -0.0876(3) 0.41017(11) 0.0377(7) Uani 1 1 d . . . . .
O5 O 0.73276(18) 0.3340(3) 0.43755(12) 0.0454(8) Uani 1 1 d . . . . .
O3 O 0.65344(18) -0.0401(3) 0.51581(11) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.4918(2) 0.3093(4) 0.50301(11) 0.0498(9) Uani 1 1 d . . . . .
C13 C 0.40249(18) 0.1072(3) 0.25491(12) 0.0185(6) Uani 1 1 d . . . . .
H13 H 0.421313 0.125157 0.221359 0.022 Uiso 1 1 calc R U . . .
C8 C 0.38726(17) 0.2074(3) 0.28942(12) 0.0157(6) Uani 1 1 d . . . . .
C12 C 0.38915(19) -0.0208(3) 0.27125(13) 0.0213(7) Uani 1 1 d . . . . .
H12 H 0.399348 -0.093573 0.249293 0.026 Uiso 1 1 calc R U . . .
C9 C 0.36010(18) 0.1869(3) 0.33936(12) 0.0170(6) Uani 1 1 d . . . . .
C10 C 0.34617(19) 0.0588(3) 0.35516(12) 0.0204(7) Uani 1 1 d . . . . .
H10 H 0.327418 0.040075 0.388659 0.025 Uiso 1 1 calc R U . . .
C1 C 0.54975(18) 0.2628(3) 0.36326(12) 0.0194(6) Uani 1 1 d . . . . .
C19 C 0.35391(19) 0.3093(3) 0.36908(12) 0.0196(6) Uani 1 1 d . . . . .
C15 C 0.3754(2) 0.5468(4) 0.36064(15) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.389242 0.619844 0.339873 0.033 Uiso 1 1 calc R U . . .
C14 C 0.37301(19) 0.4201(3) 0.34088(12) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.5170(2) -0.0007(4) 0.41590(13) 0.0270(8) Uani 1 1 d . . . . .
C11 C 0.36067(19) -0.0398(3) 0.32023(13) 0.0208(7) Uani 1 1 d . . . . .
C5 C 0.6814(2) 0.2717(4) 0.43498(14) 0.0299(8) Uani 1 1 d . . . . .
C7 C 0.31038(19) 0.4120(4) 0.24448(13) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.6327(2) 0.0285(4) 0.48374(13) 0.0280(8) Uani 1 1 d . . . . .
C4 C 0.6589(2) 0.0478(4) 0.37488(13) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.5279(2) 0.2491(4) 0.47614(14) 0.0325(9) Uani 1 1 d . . . . .
C17 C 0.3376(2) 0.4516(4) 0.44043(14) 0.0330(9) Uani 1 1 d . . . . .
C18 C 0.3348(2) 0.3251(4) 0.42080(13) 0.0266(8) Uani 1 1 d . . . . .
H18 H 0.320472 0.252385 0.441629 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3564(2) 0.5615(4) 0.41220(16) 0.0346(9) Uani 1 1 d . . . . .
H16 H 0.356464 0.646166 0.427856 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5706(2) 0.6292(4) 0.37202(14) 0.0346(9) Uani 1 1 d . . . . .
H20A H 0.534696 0.666549 0.396821 0.042 Uiso 1 1 calc R U . . .
H20B H 0.568714 0.532040 0.375036 0.042 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
Mo01 C1 2.191(3) . ?
Mo01 C2 2.044(4) . ?
Mo01 C5 2.064(4) . ?
Mo01 C3 2.006(4) . ?
Mo01 C4 2.027(4) . ?
Mo01 C6 2.062(4) . ?
S1 C8 1.783(3) . ?
S1 C14 1.776(3) . ?
S1 C7 1.884(4) . ?
Cl1 C20 1.769(4) . ?
Cl2 C20 1.745(5) . ?
F3 C7 1.319(4) . ?
F5 C11 1.354(4) . ?
F2 C7 1.317(4) . ?
F1 C7 1.315(4) . ?
F4 C17 1.348(4) . ?
O4 C4 1.141(4) . ?
N1 C1 1.149(4) . ?
O2 C2 1.140(5) . ?
O5 C5 1.129(5) . ?
O3 C3 1.146(4) . ?
O1 C6 1.134(5) . ?
C13 H13 0.9500 . ?
C13 C8 1.381(4) . ?
C13 C12 1.388(5) . ?
C8 C9 1.398(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(5) . ?
C9 C10 1.386(5) . ?
C9 C19 1.466(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(5) . ?
C19 C14 1.385(5) . ?
C19 C18 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(5) . ?
C15 C16 1.385(5) . ?
C17 C18 1.382(5) . ?
C17 C16 1.376(6) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 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
C2 Mo01 C1 92.46(13) . . ?
C2 Mo01 C5 173.18(15) . . ?
C2 Mo01 C6 93.14(16) . . ?
C5 Mo01 C1 90.62(14) . . ?
C3 Mo01 C1 178.02(15) . . ?
C3 Mo01 C2 85.59(15) . . ?
C3 Mo01 C5 91.28(16) . . ?
C3 Mo01 C4 90.34(15) . . ?
C3 Mo01 C6 92.75(15) . . ?
C4 Mo01 C1 89.25(13) . . ?
C4 Mo01 C2 88.21(15) . . ?
C4 Mo01 C5 85.74(15) . . ?
C4 Mo01 C6 176.71(15) . . ?
C6 Mo01 C1 87.69(13) . . ?
C6 Mo01 C5 93.07(16) . . ?
C8 S1 C7 97.56(16) . . ?
C14 S1 C8 91.55(15) . . ?
C14 S1 C7 96.85(15) . . ?
C8 C13 H13 121.4 . . ?
C8 C13 C12 117.2(3) . . ?
C12 C13 H13 121.4 . . ?
C13 C8 S1 125.0(2) . . ?
C13 C8 C9 123.9(3) . . ?
C9 C8 S1 111.0(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C8 C9 C19 112.6(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 C19 128.8(3) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 H10 121.5 . . ?
N1 C1 Mo01 177.8(3) . . ?
C14 C19 C9 113.2(3) . . ?
C14 C19 C18 118.4(3) . . ?
C18 C19 C9 128.4(3) . . ?
C14 C15 H15 121.7 . . ?
C14 C15 C16 116.6(4) . . ?
C16 C15 H15 121.7 . . ?
C19 C14 S1 111.5(2) . . ?
C15 C14 S1 123.7(3) . . ?
C15 C14 C19 124.6(3) . . ?
O2 C2 Mo01 174.8(3) . . ?
F5 C11 C12 117.4(3) . . ?
F5 C11 C10 117.7(3) . . ?
C10 C11 C12 124.9(3) . . ?
O5 C5 Mo01 174.0(3) . . ?
F3 C7 S1 112.0(2) . . ?
F2 C7 S1 107.5(2) . . ?
F2 C7 F3 109.8(3) . . ?
F1 C7 S1 109.0(2) . . ?
F1 C7 F3 109.0(3) . . ?
F1 C7 F2 109.5(3) . . ?
O3 C3 Mo01 178.0(4) . . ?
O4 C4 Mo01 178.1(4) . . ?
O1 C6 Mo01 178.8(4) . . ?
F4 C17 C18 117.6(4) . . ?
F4 C17 C16 117.8(4) . . ?
C16 C17 C18 124.6(3) . . ?
C19 C18 H18 121.6 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 H18 121.6 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
Cl1 C20 H20A 109.3 . . ?
Cl1 C20 H20B 109.3 . . ?
Cl2 C20 Cl1 111.6(2) . . ?
Cl2 C20 H20A 109.3 . . ?
Cl2 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?

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
S1 C8 C9 C10 180.0(3) . . . . ?
S1 C8 C9 C19 -2.9(4) . . . . ?
F4 C17 C18 C19 -178.5(3) . . . . ?
F4 C17 C16 C15 178.6(4) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C13 C8 C9 C19 175.8(3) . . . . ?
C13 C12 C11 F5 178.9(3) . . . . ?
C13 C12 C11 C10 -1.9(5) . . . . ?
C8 S1 C14 C19 -0.4(3) . . . . ?
C8 S1 C14 C15 175.1(3) . . . . ?
C8 S1 C7 F3 37.4(3) . . . . ?
C8 S1 C7 F2 158.1(2) . . . . ?
C8 S1 C7 F1 -83.4(3) . . . . ?
C8 C13 C12 C11 1.0(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C8 C9 C19 C14 2.7(4) . . . . ?
C8 C9 C19 C18 -174.4(3) . . . . ?
C12 C13 C8 S1 179.1(3) . . . . ?
C12 C13 C8 C9 0.5(5) . . . . ?
C9 C10 C11 F5 -179.6(3) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
C9 C19 C14 S1 -1.2(4) . . . . ?
C9 C19 C14 C15 -176.7(3) . . . . ?
C9 C19 C18 C17 175.9(3) . . . . ?
C10 C9 C19 C14 179.4(3) . . . . ?
C10 C9 C19 C18 2.3(6) . . . . ?
C19 C9 C10 C11 -176.2(3) . . . . ?
C14 S1 C8 C13 -176.8(3) . . . . ?
C14 S1 C8 C9 1.9(3) . . . . ?
C14 S1 C7 F3 -55.1(3) . . . . ?
C14 S1 C7 F2 65.6(3) . . . . ?
C14 S1 C7 F1 -175.9(3) . . . . ?
C14 C19 C18 C17 -1.1(5) . . . . ?
C14 C15 C16 C17 0.7(6) . . . . ?
C7 S1 C8 C13 86.1(3) . . . . ?
C7 S1 C8 C9 -95.2(3) . . . . ?
C7 S1 C14 C19 97.4(3) . . . . ?
C7 S1 C14 C15 -87.1(3) . . . . ?
C18 C19 C14 S1 176.2(3) . . . . ?
C18 C19 C14 C15 0.8(5) . . . . ?
C18 C17 C16 C15 -1.2(6) . . . . ?
C16 C15 C14 S1 -175.5(3) . . . . ?
C16 C15 C14 C19 -0.6(6) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_cellnow
_database_code_depnum_ccdc_archive 'CCDC 2298719'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-01-05 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_p-1_cellnow         
;
PROBLEM: Short Inter D...A Contact  S1       ..N2       .       2.72 Ang.
RESPONSE: chalcogen bonding as desired
;
# Added during the CSD deposition process: Friday 05 January 2024 07:00 PM
# end Validation Reply Form

_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         
'C6 Mo0.822 N O5 W0.178, C13 H7 F3 N O2 S, C H2 Cl2'
_chemical_formula_sum            'C20 H9 Cl2 F3 Mo0.822 N2 O7 S W0.178'
_chemical_formula_weight         660.865
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
W -0.66836 6.76498 29.08180 15.43000 14.43270 5.11982 1.72029 9.22590 0.32170
57.05600 9.88749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1988(4)
_cell_length_b                   10.2849(4)
_cell_length_c                   13.3894(5)
_cell_angle_alpha                73.180(1)
_cell_angle_beta                 85.274(2)
_cell_angle_gamma                62.991(2)
_cell_volume                     1195.77(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    105
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.32
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.8536.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             645.488
_exptl_crystal_recrystallization_method DCM/Pentane
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.087
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.9914
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17918
_diffrn_reflns_point_group_measured_fraction_full 0.9914
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.9914
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3876
_reflns_number_total             4343
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.9038
_refine_diff_density_min         -0.6738
_refine_diff_density_rms         0.1257
_refine_ls_d_res_high            0.8298
_refine_ls_d_res_low             9.0714
_refine_ls_goodness_of_fit_ref   1.1098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.1098
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+2.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1096
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Mo01(0.82222) W1(0.17778)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C12(H12), C11(H11), C5(H5), C3(H3), C18(H18)
;
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_refinement_flags_posn
_atom_site_disorder_group
Mo01 Mo 0.1970(3) 0.9537(3) 0.17676(19) 0.0227(3) Uani 0.822220 . -1
S1 S 0.67831(11) 0.47025(11) 0.42755(7) 0.0220(2) Uani 1.000000 . .
Cl2 Cl 1.38256(15) 0.46351(17) 0.12882(10) 0.0495(3) Uani 1.000000 . .
Cl1 Cl 1.12621(17) 0.41323(18) 0.19483(12) 0.0584(4) Uani 1.000000 . .
F2 F 0.9118(3) 0.2487(3) 0.5494(2) 0.0366(6) Uani 1.000000 . .
F1 F 0.9688(3) 0.3759(3) 0.4121(2) 0.0357(6) Uani 1.000000 . .
F3 F 0.8723(3) 0.4762(3) 0.5364(2) 0.0448(7) Uani 1.000000 . .
O7 O 0.6283(4) -0.0503(4) 0.5876(3) 0.0439(8) Uani 1.000000 . .
O4 O 0.0513(3) 1.0879(4) 0.3673(2) 0.0372(7) Uani 1.000000 . .
O1 O -0.0182(4) 1.2601(4) 0.0195(3) 0.0544(10) Uani 1.000000 . .
O6 O 0.7114(5) -0.1728(4) 0.4714(3) 0.0509(9) Uani 1.000000 . .
O5 O 0.4405(4) 1.0616(4) 0.1777(3) 0.0484(9) Uani 1.000000 . .
C9 C 0.6730(4) 0.1879(5) 0.4697(3) 0.0254(8) Uani 1.000000 . .
H9 H 0.6575(4) 0.1839(5) 0.5397(3) 0.0304(10) Uiso 1.000000 R .
O3 O -0.0519(5) 0.8382(5) 0.1968(4) 0.0620(11) Uani 1.000000 . .
O2 O 0.3320(5) 0.8245(5) -0.0158(3) 0.0539(10) Uani 1.000000 . .
N2 N 0.3923(4) 0.6170(4) 0.3523(3) 0.0274(7) Uani 1.000000 . .
N1 N 0.6755(5) -0.0604(4) 0.5010(3) 0.0378(9) Uani 1.000000 . .
C4 C 0.7051(4) 0.5497(5) 0.2948(3) 0.0256(8) Uani 1.000000 . .
C6 C 0.7161(4) 0.4574(5) 0.2332(3) 0.0259(8) Uani 1.000000 . .
C8 C 0.6860(4) 0.3081(5) 0.3981(3) 0.0248(8) Uani 1.000000 . .
C15 C 0.3286(4) 0.7313(5) 0.2898(3) 0.0235(8) Uani 1.000000 . .
C1 C 0.7036(5) 0.6898(5) 0.2563(3) 0.0316(9) Uani 1.000000 . .
H1 H 0.6942(5) 0.7495(5) 0.2996(3) 0.0379(11) Uiso 1.000000 R .
C16 C 0.0388(5) 0.8758(5) 0.1877(3) 0.0344(10) Uani 1.000000 . .
C17 C 0.3517(5) 1.0225(5) 0.1778(3) 0.0331(10) Uani 1.000000 . .
C14 C 0.1027(5) 1.0388(5) 0.2999(3) 0.0279(9) Uani 1.000000 . .
C13 C 0.8739(5) 0.3847(5) 0.4847(3) 0.0267(9) Uani 1.000000 . .
C10 C 0.6846(5) 0.0735(5) 0.4293(3) 0.0291(9) Uani 1.000000 . .
C12 C 0.7163(5) 0.2014(5) 0.2561(3) 0.0326(10) Uani 1.000000 . .
H12 H 0.7276(5) 0.2067(5) 0.1856(3) 0.0391(11) Uiso 1.000000 R .
C7 C 0.7080(4) 0.3187(5) 0.2921(3) 0.0250(8) Uani 1.000000 . .
C2 C 0.2850(5) 0.8654(5) 0.0543(3) 0.0347(10) Uani 1.000000 . .
C11 C 0.7076(5) 0.0766(5) 0.3255(4) 0.0329(10) Uani 1.000000 . .
H11 H 0.7171(5) -0.0043(5) 0.3026(4) 0.0394(12) Uiso 1.000000 R .
C5 C 0.7284(5) 0.5086(5) 0.1263(3) 0.0324(9) Uani 1.000000 . .
H5 H 0.7360(5) 0.4498(5) 0.0827(3) 0.0389(11) Uiso 1.000000 R .
C3 C 0.7290(5) 0.6486(6) 0.0856(3) 0.0368(10) Uani 1.000000 . .
H3 H 0.7378(5) 0.6831(6) 0.0142(3) 0.0442(12) Uiso 1.000000 R .
C18 C 0.7170(5) 0.7374(6) 0.1490(4) 0.0358(10) Uani 1.000000 . .
H18 H 0.7177(5) 0.8308(6) 0.1197(4) 0.0430(12) Uiso 1.000000 R .
C19 C 0.0601(5) 1.1496(6) 0.0774(4) 0.0362(10) Uani 1.000000 . .
C20 C 1.2870(8) 0.4125(7) 0.2356(4) 0.0557(15) Uani 1.000000 . .
H20a H 1.3509(8) 0.3117(7) 0.2793(4) 0.0669(18) Uiso 1.000000 R .
H20b H 1.2601(8) 0.4832(7) 0.2770(4) 0.0669(18) Uiso 1.000000 R .
W1 W 0.1861(7) 0.9432(7) 0.1827(5) 0.0275(10) Uiso 0.177780 . -2


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 C15 2.206(5) . ?
Mo01 C16 2.083(6) . ?
Mo01 C17 2.003(5) . ?
Mo01 C14 2.054(5) . ?
Mo01 C2 2.049(5) . ?
Mo01 C19 1.995(5) . ?
S1 C4 1.784(4) . ?
S1 C8 1.788(4) . ?
S1 C13 1.899(4) . ?
Cl2 C20 1.752(6) . ?
Cl1 C20 1.766(6) . ?
F2 C13 1.311(5) . ?
F1 C13 1.306(5) . ?
F3 C13 1.314(5) . ?
O7 N1 1.233(5) . ?
O4 C14 1.135(5) . ?
O1 C19 1.139(6) . ?
O6 N1 1.218(5) . ?
O5 C17 1.145(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(6) . ?
C9 C10 1.386(6) . ?
O3 C16 1.140(6) . ?
O2 C2 1.123(6) . ?
N2 C15 1.153(5) . ?
N1 C10 1.471(6) . ?
C4 C6 1.392(6) . ?
C4 C1 1.375(6) . ?
C6 C7 1.452(6) . ?
C6 C5 1.392(6) . ?
C8 C7 1.399(6) . ?
C15 W1 2.139(7) . ?
C1 H1 0.9300 . ?
C1 C18 1.395(6) . ?
C16 W1 1.909(7) . ?
C17 W1 2.174(7) . ?
C14 W1 2.017(8) . ?
C10 C11 1.384(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.390(6) . ?
C12 C11 1.385(6) . ?
C2 W1 2.095(8) . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C5 C3 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C18 1.379(7) . ?
C18 H18 0.9300 . ?
C19 W1 2.058(8) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?

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
C16 Mo01 C15 84.45(18) . . ?
C17 Mo01 C15 92.46(19) . . ?
C17 Mo01 C16 175.8(2) . . ?
C14 Mo01 C15 88.85(17) . . ?
C14 Mo01 C16 86.97(19) . . ?
C14 Mo01 C17 90.1(2) . . ?
C2 Mo01 C15 90.86(19) . . ?
C2 Mo01 C16 90.7(2) . . ?
C2 Mo01 C17 92.3(2) . . ?
C2 Mo01 C14 177.6(2) . . ?
C19 Mo01 C15 173.9(2) . . ?
C19 Mo01 C16 89.6(2) . . ?
C19 Mo01 C17 93.5(2) . . ?
C19 Mo01 C14 89.8(2) . . ?
C19 Mo01 C2 90.3(2) . . ?
C8 S1 C4 91.35(19) . . ?
C13 S1 C4 99.23(18) . . ?
C13 S1 C8 99.30(18) . . ?
C8 C9 H9 122.5(2) . . ?
C10 C9 H9 122.5(2) . . ?
C10 C9 C8 114.9(4) . . ?
O6 N1 O7 123.8(4) . . ?
C10 N1 O7 117.3(4) . . ?
C10 N1 O6 118.9(4) . . ?
C6 C4 S1 111.3(3) . . ?
C1 C4 S1 124.5(3) . . ?
C1 C4 C6 124.0(4) . . ?
C7 C6 C4 113.2(4) . . ?
C5 C6 C4 118.1(4) . . ?
C5 C6 C7 128.6(4) . . ?
C9 C8 S1 125.1(3) . . ?
C7 C8 S1 110.8(3) . . ?
C7 C8 C9 124.2(4) . . ?
N2 C15 Mo01 176.7(3) . . ?
W1 C15 Mo01 4.6(2) . . ?
W1 C15 N2 172.8(4) . . ?
H1 C1 C4 121.8(2) . . ?
C18 C1 C4 116.4(4) . . ?
C18 C1 H1 121.8(3) . . ?
O3 C16 Mo01 176.4(4) . . ?
W1 C16 Mo01 2.0(3) . . ?
W1 C16 O3 175.4(5) . . ?
O5 C17 Mo01 179.5(4) . . ?
W1 C17 Mo01 2.1(2) . . ?
W1 C17 O5 178.2(4) . . ?
O4 C14 Mo01 178.7(4) . . ?
W1 C14 Mo01 5.2(2) . . ?
W1 C14 O4 176.0(4) . . ?
F2 C13 S1 110.7(3) . . ?
F1 C13 S1 111.9(3) . . ?
F1 C13 F2 109.2(3) . . ?
F3 C13 S1 105.6(3) . . ?
F3 C13 F2 109.4(3) . . ?
F3 C13 F1 110.0(3) . . ?
N1 C10 C9 118.3(4) . . ?
C11 C10 C9 123.7(4) . . ?
C11 C10 N1 118.0(4) . . ?
C7 C12 H12 120.1(3) . . ?
C11 C12 H12 120.1(3) . . ?
C11 C12 C7 119.8(4) . . ?
C8 C7 C6 113.4(4) . . ?
C12 C7 C6 128.5(4) . . ?
C12 C7 C8 118.1(4) . . ?
O2 C2 Mo01 176.3(4) . . ?
W1 C2 Mo01 5.0(2) . . ?
W1 C2 O2 176.9(5) . . ?
C12 C11 C10 119.3(4) . . ?
H11 C11 C10 120.4(2) . . ?
H11 C11 C12 120.4(3) . . ?
H5 C5 C6 120.5(3) . . ?
C3 C5 C6 119.0(4) . . ?
C3 C5 H5 120.5(3) . . ?
H3 C3 C5 119.4(3) . . ?
C18 C3 C5 121.2(4) . . ?
C18 C3 H3 119.4(3) . . ?
C3 C18 C1 121.2(4) . . ?
H18 C18 C1 119.4(3) . . ?
H18 C18 C3 119.4(3) . . ?
O1 C19 Mo01 178.8(4) . . ?
W1 C19 Mo01 5.0(2) . . ?
W1 C19 O1 174.5(5) . . ?
Cl1 C20 Cl2 111.6(3) . . ?
H20a C20 Cl2 109.3(2) . . ?
H20a C20 Cl1 109.3(2) . . ?
H20b C20 Cl2 109.30(19) . . ?
H20b C20 Cl1 109.3(2) . . ?
H20b C20 H20a 108.0 . . ?
C16 W1 C15 90.7(3) . . ?
C17 W1 C15 89.7(3) . . ?
C17 W1 C16 179.2(4) . . ?
C14 W1 C15 91.7(3) . . ?
C14 W1 C16 92.9(3) . . ?
C14 W1 C17 86.4(3) . . ?
C2 W1 C15 91.5(3) . . ?
C2 W1 C16 94.3(3) . . ?
C2 W1 C17 86.3(3) . . ?
C2 W1 C14 172.0(3) . . ?
C19 W1 C15 176.5(3) . . ?
C19 W1 C16 92.7(3) . . ?
C19 W1 C17 86.9(3) . . ?
C19 W1 C14 89.1(3) . . ?
C19 W1 C2 87.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C6 C7 -1.9(3) . . . . ?
S1 C4 C6 C5 176.2(3) . . . . ?
S1 C4 C1 C18 -175.9(4) . . . . ?
S1 C8 C9 C10 -179.1(4) . . . . ?
S1 C8 C7 C6 -1.1(3) . . . . ?
S1 C8 C7 C12 -179.8(3) . . . . ?
O7 N1 C10 C9 14.6(5) . . . . ?
O7 N1 C10 C11 -166.8(4) . . . . ?
O6 N1 C10 C9 -167.0(4) . . . . ?
O6 N1 C10 C11 11.6(5) . . . . ?
C9 C8 C7 C6 179.2(4) . . . . ?
C9 C8 C7 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
N1 C10 C11 C12 179.9(4) . . . . ?
C4 C6 C7 C8 2.0(4) . . . . ?
C4 C6 C7 C12 -179.5(4) . . . . ?
C4 C6 C5 C3 -0.0(5) . . . . ?
C4 C1 C18 C3 0.8(5) . . . . ?
C6 C7 C12 C11 179.4(5) . . . . ?
C6 C5 C3 C18 -0.4(5) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
C1 C18 C3 C5 -0.0(5) . . . . ?
C10 C11 C12 C7 2.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
