# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_mo_2056_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332867'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-07-26
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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
 S3-F2A \\sim S3-F2B
 with sigma of 0.04
 S3-F3A \\sim S3-F3B
 with sigma of 0.04
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
3. Others
 Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H13 F3 N2 O6 S3'
_chemical_formula_moiety         'C16 H13 F3 N2 O6 S3'
_chemical_formula_weight         482.46
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_vrf_PLAT430_mo_2056_cg_0m       
;PROBLEM: Short Inter D...A Contact  S1       ..O4       .       2.87 Ang.  
RESPONSE: Genuine short chalcogenic contacts to the triflate anion.
;
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   8.8939(5)
_cell_length_b                   10.6953(7)
_cell_length_c                   11.3020(8)
_cell_angle_alpha                109.349(2)
_cell_angle_beta                 98.738(2)
_cell_angle_gamma                98.497(2)
_cell_volume                     979.70(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      31.512
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethylether.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            50889
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         31.578
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6496
_reflns_number_gt                6115
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0453P)²+0.3921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6496
_refine_ls_number_parameters     291
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.66767(2) 0.25869(2) 0.52679(2) 0.01091(5) Uani 1 1 d . . . . .
S2 S 0.92150(3) 0.30571(2) 0.37607(2) 0.01276(6) Uani 1 1 d . . . . .
S3 S 0.67516(3) 0.65844(2) 0.78623(2) 0.01442(6) Uani 1 1 d D . . . .
F1 F 0.42741(8) 0.54933(7) 0.84754(7) 0.02470(14) Uani 1 1 d . . . . .
F2A F 0.6444(15) 0.5063(10) 0.9257(11) 0.0321(11) Uani 0.57(6) 1 d D . P A 1
F2B F 0.6427(18) 0.528(3) 0.942(2) 0.038(2) Uani 0.43(6) 1 d D . P A 2
F3A F 0.593(2) 0.7031(14) 1.0083(12) 0.0342(13) Uani 0.57(6) 1 d D . P A 1
F3B F 0.576(3) 0.721(3) 1.0010(17) 0.041(3) Uani 0.43(6) 1 d D . P A 2
O1 O 1.01715(8) 0.26125(8) 0.46032(7) 0.01919(14) Uani 1 1 d . . . . .
O2 O 0.97708(9) 0.42101(7) 0.34575(8) 0.01916(14) Uani 1 1 d . . . . .
O3 O 0.85939(9) 0.17699(7) 0.25238(7) 0.01577(13) Uani 1 1 d . . . . .
O4 O 0.66432(9) 0.53006(8) 0.68539(7) 0.01938(14) Uani 1 1 d . . . . .
O5 O 0.82913(9) 0.72634(9) 0.86133(8) 0.02745(18) Uani 1 1 d . . . . .
O6 O 0.57852(10) 0.74273(9) 0.74971(10) 0.02807(18) Uani 1 1 d . . . . .
N1 N 0.71303(9) 0.45174(8) 0.43572(7) 0.01211(14) Uani 1 1 d . . . . .
N2 N 0.67741(10) 0.54573(9) 0.43102(9) 0.01739(15) Uani 1 1 d . . . . .
C1 C 0.63810(10) 0.08340(9) 0.43352(9) 0.01206(15) Uani 1 1 d . . . . .
C2 C 0.53014(11) 0.01701(9) 0.31852(9) 0.01407(16) Uani 1 1 d . . . . .
H2 H 0.467987 0.064176 0.280151 0.017 Uiso 1 1 calc R U . . .
C3 C 0.51749(12) -0.12257(9) 0.26208(9) 0.01614(17) Uani 1 1 d . . . . .
H3 H 0.445278 -0.172385 0.183116 0.019 Uiso 1 1 calc R U . . .
C4 C 0.60980(12) -0.18997(10) 0.32033(10) 0.01743(17) Uani 1 1 d . . . . .
H4 H 0.600315 -0.284841 0.279421 0.021 Uiso 1 1 calc R U . . .
C5 C 0.71551(12) -0.12106(10) 0.43715(10) 0.01651(17) Uani 1 1 d . . . . .
H5 H 0.776543 -0.168318 0.476323 0.020 Uiso 1 1 calc R U . . .
C6 C 0.73000(11) 0.01858(9) 0.49547(9) 0.01325(15) Uani 1 1 d . . . . .
C7 C 0.82893(11) 0.11106(9) 0.61845(9) 0.01416(16) Uani 1 1 d . . . . .
C8 C 0.81314(11) 0.24558(9) 0.64740(9) 0.01329(15) Uani 1 1 d . . . . .
C9 C 0.89351(12) 0.35149(10) 0.75887(9) 0.01697(17) Uani 1 1 d . . . . .
H9 H 0.880451 0.441856 0.775442 0.020 Uiso 1 1 calc R U . . .
C10 C 0.99448(13) 0.31838(11) 0.84535(10) 0.0222(2) Uani 1 1 d . . . . .
H10 H 1.052645 0.387776 0.922747 0.027 Uiso 1 1 calc R U . . .
C11 C 1.01155(13) 0.18456(12) 0.81998(11) 0.0236(2) Uani 1 1 d . . . . .
H11 H 1.080206 0.164510 0.880947 0.028 Uiso 1 1 calc R U . . .
C12 C 0.92972(12) 0.08037(11) 0.70703(10) 0.01991(19) Uani 1 1 d . . . . .
H12 H 0.942291 -0.010110 0.690532 0.024 Uiso 1 1 calc R U . . .
C13 C 0.75986(10) 0.34043(9) 0.44046(9) 0.01190(15) Uani 1 1 d . . . . .
C14 C 0.77804(15) 0.19166(12) 0.13575(10) 0.0244(2) Uani 1 1 d . . . . .
H14A H 0.842997 0.261054 0.114175 0.029 Uiso 1 1 calc R U . . .
H14B H 0.678260 0.218963 0.148242 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7497(2) 0.05510(14) 0.03107(13) 0.0392(3) Uani 1 1 d . . . . .
H15A H 0.696175 0.059133 -0.049634 0.059 Uiso 1 1 calc R U . . .
H15B H 0.684874 -0.012188 0.053757 0.059 Uiso 1 1 calc R U . . .
H15C H 0.849422 0.029183 0.020721 0.059 Uiso 1 1 calc R U . . .
C16 C 0.57827(13) 0.60607(12) 0.89869(10) 0.02104(19) Uani 1 1 d . . . . .


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
S1 O4 2.8691(8) . ?
S1 O6 3.5271(10) 2_666 ?
S1 C1 1.7765(9) . ?
S1 C8 1.7877(9) . ?
S1 C13 1.7276(9) . ?
S2 O1 1.4247(8) . ?
S2 O2 1.4262(7) . ?
S2 O3 1.5557(7) . ?
S2 C13 1.7409(9) . ?
S3 O4 1.4437(7) . ?
S3 O5 1.4379(8) . ?
S3 O6 1.4455(8) . ?
S3 C16 1.8259(11) . ?
F1 C16 1.3393(13) . ?
F2A C16 1.387(9) . ?
F2B C16 1.261(17) . ?
F3A C16 1.299(12) . ?
F3B C16 1.387(18) . ?
O3 C14 1.4719(13) . ?
O4 N1 2.7863(11) . ?
N1 N2 1.1126(11) . ?
N1 C13 1.3326(11) . ?
C1 C2 1.3868(12) . ?
C1 C6 1.3979(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3949(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.3971(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3942(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3952(13) . ?
C6 C7 1.4645(13) . ?
C7 C8 1.3994(12) . ?
C7 C12 1.3948(13) . ?
C8 C9 1.3866(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.3942(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3998(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3915(15) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5006(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O4 S1 O6 95.93(2) . 2_666 ?
C1 S1 O4 170.34(3) . . ?
C1 S1 O6 82.02(3) . 2_666 ?
C1 S1 C8 91.84(4) . . ?
C8 S1 O4 91.47(3) . . ?
C8 S1 O6 169.69(3) . 2_666 ?
C13 S1 O4 82.96(3) . . ?
C13 S1 O6 65.88(3) . 2_666 ?
C13 S1 C1 104.59(4) . . ?
C13 S1 C8 108.11(4) . . ?
O1 S2 O2 122.19(5) . . ?
O1 S2 O3 104.04(4) . . ?
O1 S2 C13 107.43(4) . . ?
O2 S2 O3 111.12(4) . . ?
O2 S2 C13 105.23(4) . . ?
O3 S2 C13 105.79(4) . . ?
O4 S3 O6 113.98(5) . . ?
O4 S3 C16 101.89(5) . . ?
O5 S3 O4 115.65(5) . . ?
O5 S3 O6 116.28(6) . . ?
O5 S3 C16 103.30(5) . . ?
O6 S3 C16 102.90(5) . . ?
C14 O3 S2 118.69(6) . . ?
S3 O4 S1 168.40(5) . . ?
S3 O4 N1 134.79(5) . . ?
N1 O4 S1 54.77(2) . . ?
N2 N1 O4 87.41(7) . . ?
N2 N1 C13 178.22(10) . . ?
C13 N1 O4 93.57(6) . . ?
C2 C1 S1 124.61(7) . . ?
C2 C1 C6 124.05(8) . . ?
C6 C1 S1 111.20(7) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.57(8) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.77(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(9) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.78(9) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 113.03(8) . . ?
C5 C6 C1 118.36(9) . . ?
C5 C6 C7 128.60(9) . . ?
C8 C7 C6 113.10(8) . . ?
C12 C7 C6 128.34(9) . . ?
C12 C7 C8 118.55(9) . . ?
C7 C8 S1 110.72(7) . . ?
C9 C8 S1 125.31(7) . . ?
C9 C8 C7 123.86(9) . . ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.49(9) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.07(10) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.17(9) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.86(9) . . ?
C11 C12 H12 120.6 . . ?
S1 C13 S2 127.19(5) . . ?
N1 C13 S1 115.92(7) . . ?
N1 C13 S2 116.40(7) . . ?
O3 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
O3 C14 C15 105.92(9) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 S3 111.72(7) . . ?
F1 C16 F2A 105.8(5) . . ?
F1 C16 F3B 103.9(10) . . ?
F2A C16 S3 109.0(5) . . ?
F2B C16 S3 114.0(9) . . ?
F2B C16 F1 109.8(9) . . ?
F2B C16 F3B 108.4(8) . . ?
F3A C16 S3 113.8(6) . . ?
F3A C16 F1 109.7(7) . . ?
F3A C16 F2A 106.3(6) . . ?
F3B C16 S3 108.5(10) . . ?

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 C1 C2 C3 -176.67(7) . . . . ?
S1 C1 C6 C5 177.33(7) . . . . ?
S1 C1 C6 C7 -1.42(10) . . . . ?
S1 C8 C9 C10 175.51(8) . . . . ?
S2 O3 C14 C15 173.61(9) . . . . ?
O1 S2 O3 C14 -169.31(8) . . . . ?
O1 S2 C13 S1 -33.12(8) . . . . ?
O1 S2 C13 N1 138.45(7) . . . . ?
O2 S2 O3 C14 -36.05(9) . . . . ?
O2 S2 C13 S1 -164.74(6) . . . . ?
O2 S2 C13 N1 6.83(8) . . . . ?
O3 S2 C13 S1 77.55(7) . . . . ?
O3 S2 C13 N1 -110.88(7) . . . . ?
O4 S1 C8 C7 167.64(7) . . . . ?
O4 S1 C8 C9 -8.63(9) . . . . ?
O4 S1 C13 S2 136.99(7) . . . . ?
O4 S1 C13 N1 -34.62(7) . . . . ?
O4 S3 C16 F1 -64.56(9) . . . . ?
O4 S3 C16 F2A 52.0(5) . . . . ?
O4 S3 C16 F2B 60.6(12) . . . . ?
O4 S3 C16 F3A 170.5(8) . . . . ?
O4 S3 C16 F3B -178.5(12) . . . . ?
O4 N1 C13 S1 35.57(7) . . . . ?
O4 N1 C13 S2 -136.97(6) . . . . ?
O5 S3 O4 S1 61.1(3) . . . . ?
O5 S3 O4 N1 -81.47(8) . . . . ?
O5 S3 C16 F1 175.16(8) . . . . ?
O5 S3 C16 F2A -68.3(5) . . . . ?
O5 S3 C16 F2B -59.7(12) . . . . ?
O5 S3 C16 F3A 50.2(8) . . . . ?
O5 S3 C16 F3B 61.2(12) . . . . ?
O6 S1 C1 C2 -9.89(8) 2_666 . . . ?
O6 S1 C1 C6 174.35(7) 2_666 . . . ?
O6 S1 C8 C7 -56.5(2) 2_666 . . . ?
O6 S1 C8 C9 127.27(17) 2_666 . . . ?
O6 S1 C13 S2 -123.27(7) 2_666 . . . ?
O6 S1 C13 N1 65.13(7) 2_666 . . . ?
O6 S3 O4 S1 -160.2(2) . . . . ?
O6 S3 O4 N1 57.23(8) . . . . ?
O6 S3 C16 F1 53.76(9) . . . . ?
O6 S3 C16 F2A 170.3(5) . . . . ?
O6 S3 C16 F2B 178.9(12) . . . . ?
O6 S3 C16 F3A -71.2(8) . . . . ?
O6 S3 C16 F3B -60.1(12) . . . . ?
C1 S1 C8 C7 -3.28(7) . . . . ?
C1 S1 C8 C9 -179.55(9) . . . . ?
C1 S1 C13 S2 -49.15(7) . . . . ?
C1 S1 C13 N1 139.24(7) . . . . ?
C1 C2 C3 C4 0.16(14) . . . . ?
C1 C6 C7 C8 -1.10(12) . . . . ?
C1 C6 C7 C12 177.31(10) . . . . ?
C2 C1 C6 C5 1.55(14) . . . . ?
C2 C1 C6 C7 -177.20(9) . . . . ?
C2 C3 C4 C5 0.98(15) . . . . ?
C3 C4 C5 C6 -0.88(15) . . . . ?
C4 C5 C6 C1 -0.34(14) . . . . ?
C4 C5 C6 C7 178.20(9) . . . . ?
C5 C6 C7 C8 -179.70(10) . . . . ?
C5 C6 C7 C12 -1.29(17) . . . . ?
C6 C1 C2 C3 -1.44(14) . . . . ?
C6 C7 C8 S1 3.08(10) . . . . ?
C6 C7 C8 C9 179.41(9) . . . . ?
C6 C7 C12 C11 -178.90(10) . . . . ?
C7 C8 C9 C10 -0.29(15) . . . . ?
C8 S1 C1 C2 178.43(8) . . . . ?
C8 S1 C1 C6 2.67(7) . . . . ?
C8 S1 C13 S2 47.74(8) . . . . ?
C8 S1 C13 N1 -123.86(7) . . . . ?
C8 C7 C12 C11 -0.56(15) . . . . ?
C8 C9 C10 C11 -0.49(16) . . . . ?
C9 C10 C11 C12 0.74(19) . . . . ?
C10 C11 C12 C7 -0.18(18) . . . . ?
C12 C7 C8 S1 -175.51(8) . . . . ?
C12 C7 C8 C9 0.82(15) . . . . ?
C13 S1 C1 C2 -72.32(9) . . . . ?
C13 S1 C1 C6 111.92(7) . . . . ?
C13 S1 C8 C7 -109.29(7) . . . . ?
C13 S1 C8 C9 74.44(9) . . . . ?
C13 S2 O3 C14 77.63(8) . . . . ?
C16 S3 O4 S1 -50.1(2) . . . . ?
C16 S3 O4 N1 167.32(6) . . . . ?

####################################################################### 
# 
# 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_2133_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332872'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V130 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-03
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_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
 C30-C31 = C32-C33
 1.5 with sigma of 0.002
 C30-O4 = O4-C32
 1.44 with sigma of 0.002
 C30-C32
 2.43 with sigma of 0.04
 O4-C33
 2.44 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O4, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O4(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C30(H30A,H30B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H25 F6 O3.50 S2'
_chemical_formula_moiety         
'C28 H20 F3 S, C F3 O3 S, 0.25[Cl2CH2], 0.75[CH3CN]'
_chemical_formula_weight         631.63
_chemical_melting_point          ?
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2326(6)
_cell_length_b                   18.0655(9)
_cell_length_c                   14.1136(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.8440(10)
_cell_angle_gamma                90
_cell_volume                     2803.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      25.692
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethylether by solvent layering.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0303 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            51609
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8513
_reflns_number_gt                7811
_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 BIS 8.5.0.27 Release/2023-03-20 and APEX4 2022.10-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'The presence of only diethylether (and no MeCN) was confirmed by NMR of the crystaline material.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+1.6624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8513
_refine_ls_number_parameters     408
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.35108(2) 0.80606(2) 0.37963(2) 0.01456(6) Uani 1 1 d . . . . .
F1 F 0.23453(7) 0.61918(4) 0.24063(6) 0.02301(15) Uani 1 1 d . . . . .
F2 F 0.39909(6) 0.68098(4) 0.24604(6) 0.02395(15) Uani 1 1 d . . . . .
F3 F 0.22829(7) 0.72576(4) 0.17122(5) 0.02389(15) Uani 1 1 d . . . . .
C1 C 0.26541(9) 0.72351(6) 0.34284(8) 0.01445(18) Uani 1 1 d . . . . .
C2 C 0.14670(9) 0.71570(6) 0.38124(8) 0.01483(18) Uani 1 1 d . . . . .
C3 C 0.10515(9) 0.77812(6) 0.43756(8) 0.01613(19) Uani 1 1 d . . . . .
C4 C 0.04503(10) 0.83977(6) 0.39068(8) 0.0190(2) Uani 1 1 d . . . . .
H4 H 0.036189 0.845004 0.322612 0.023 Uiso 1 1 calc R U . . .
C5 C -0.00193(11) 0.89353(7) 0.44332(10) 0.0243(2) Uani 1 1 d . . . . .
H5 H -0.042332 0.935516 0.411187 0.029 Uiso 1 1 calc R U . . .
C6 C 0.01014(12) 0.88595(8) 0.54300(10) 0.0275(3) Uani 1 1 d . . . . .
H6 H -0.021609 0.922852 0.578907 0.033 Uiso 1 1 calc R U . . .
C7 C 0.06840(12) 0.82463(9) 0.58970(9) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.076404 0.819371 0.657690 0.033 Uiso 1 1 calc R U . . .
C8 C 0.11530(10) 0.77062(7) 0.53734(8) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.154491 0.728366 0.569702 0.026 Uiso 1 1 calc R U . . .
C9 C 0.25837(10) 0.67356(6) 0.42815(8) 0.0182(2) Uani 1 1 d . . . . .
H9A H 0.258729 0.619411 0.417451 0.022 Uiso 1 1 calc R U . . .
H9B H 0.301393 0.689822 0.493175 0.022 Uiso 1 1 calc R U . . .
C10 C 0.04155(10) 0.67426(6) 0.32124(8) 0.01690(19) Uani 1 1 d . . . . .
C11 C -0.00259(11) 0.61287(7) 0.36306(10) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.036848 0.596792 0.425753 0.028 Uiso 1 1 calc R U . . .
C12 C -0.10417(12) 0.57515(7) 0.31320(12) 0.0294(3) Uani 1 1 d . . . . .
H12 H -0.135202 0.534024 0.342418 0.035 Uiso 1 1 calc R U . . .
C13 C -0.16017(11) 0.59751(8) 0.22095(11) 0.0296(3) Uani 1 1 d . . . . .
H13 H -0.228085 0.570845 0.186027 0.036 Uiso 1 1 calc R U . . .
C14 C -0.11677(11) 0.65905(8) 0.17959(10) 0.0274(3) Uani 1 1 d . . . . .
H14 H -0.155452 0.674378 0.116369 0.033 Uiso 1 1 calc R U . . .
C15 C -0.01720(10) 0.69839(7) 0.22991(9) 0.0212(2) Uani 1 1 d . . . . .
H15 H 0.010477 0.741367 0.202194 0.025 Uiso 1 1 calc R U . . .
C16 C 0.28117(10) 0.68740(6) 0.24959(8) 0.0173(2) Uani 1 1 d . . . . .
C17 C 0.50627(9) 0.77991(6) 0.39310(8) 0.01556(19) Uani 1 1 d . . . . .
C18 C 0.56845(10) 0.73337(6) 0.46452(8) 0.0179(2) Uani 1 1 d . . . . .
H18 H 0.530164 0.711644 0.511817 0.021 Uiso 1 1 calc R U . . .
C19 C 0.69041(10) 0.72025(7) 0.46299(9) 0.0202(2) Uani 1 1 d . . . . .
H19 H 0.736416 0.687769 0.509465 0.024 Uiso 1 1 calc R U . . .
C20 C 0.74584(10) 0.75387(7) 0.39466(9) 0.0217(2) Uani 1 1 d . . . . .
H20 H 0.829407 0.744522 0.396061 0.026 Uiso 1 1 calc R U . . .
C21 C 0.68151(10) 0.80094(7) 0.32422(9) 0.0204(2) Uani 1 1 d . . . . .
H21 H 0.720535 0.823915 0.278231 0.025 Uiso 1 1 calc R U . . .
C22 C 0.55864(10) 0.81369(6) 0.32253(8) 0.01613(19) Uani 1 1 d . . . . .
C23 C 0.47171(10) 0.85749(6) 0.25337(8) 0.01658(19) Uani 1 1 d . . . . .
C24 C 0.35447(10) 0.85776(6) 0.27319(8) 0.01580(19) Uani 1 1 d . . . . .
C25 C 0.25638(10) 0.89469(6) 0.21774(8) 0.0187(2) Uani 1 1 d . . . . .
H25 H 0.178609 0.894437 0.234371 0.022 Uiso 1 1 calc R U . . .
C26 C 0.27707(11) 0.93222(6) 0.13646(9) 0.0209(2) Uani 1 1 d . . . . .
H26 H 0.212112 0.957802 0.095866 0.025 Uiso 1 1 calc R U . . .
C27 C 0.39244(11) 0.93254(6) 0.11420(9) 0.0217(2) Uani 1 1 d . . . . .
H27 H 0.404591 0.958270 0.058248 0.026 Uiso 1 1 calc R U . . .
C28 C 0.49021(11) 0.89606(6) 0.17198(9) 0.0204(2) Uani 1 1 d . . . . .
H28 H 0.568438 0.897417 0.156209 0.024 Uiso 1 1 calc R U . . .
S2 S -0.13587(2) 0.93980(2) 0.14316(2) 0.01601(6) Uani 1 1 d . . . . .
F4 F 0.04765(7) 1.01284(5) 0.24511(6) 0.02914(17) Uani 1 1 d . . . . .
F5 F 0.00974(9) 1.04055(5) 0.09362(7) 0.0369(2) Uani 1 1 d . . . . .
F6 F -0.10703(7) 1.08085(4) 0.18544(6) 0.02604(16) Uani 1 1 d . . . . .
O1 O -0.05049(8) 0.88337(5) 0.12716(7) 0.02379(18) Uani 1 1 d . . . . .
O2 O -0.18134(9) 0.93142(5) 0.23098(7) 0.02554(18) Uani 1 1 d . . . . .
O3 O -0.22718(9) 0.95965(5) 0.05920(7) 0.0284(2) Uani 1 1 d . . . . .
C29 C -0.04206(11) 1.02301(6) 0.16736(9) 0.0191(2) Uani 1 1 d . . . . .
O4 O 0.4735(2) 0.94419(12) 0.4672(2) 0.0471(6) Uani 0.5 1 d D . P A -1
C30 C 0.4146(4) 1.01473(19) 0.4502(7) 0.121(3) Uani 0.5 1 d D . P A -1
H30A H 0.400464 1.024639 0.379770 0.145 Uiso 0.5 1 calc R U P A -1
H30B H 0.472506 1.052700 0.482560 0.145 Uiso 0.5 1 calc R U P A -1
C31 C 0.2969(8) 1.0265(7) 0.4816(9) 0.110(5) Uani 0.5 1 d D . P A -1
H31A H 0.236323 0.991241 0.447983 0.164 Uiso 0.5 1 calc R U P A -1
H31B H 0.268295 1.077115 0.465644 0.164 Uiso 0.5 1 calc R U P A -1
H31C H 0.308779 1.018828 0.551607 0.164 Uiso 0.5 1 calc R U P A -1
C32 C 0.5787(3) 0.9432(2) 0.5438(2) 0.0477(9) Uani 0.5 1 d D . P A -1
H32A H 0.601952 0.891273 0.560901 0.057 Uiso 0.5 1 calc R U P A -1
H32B H 0.559423 0.967448 0.601735 0.057 Uiso 0.5 1 calc R U P A -1
C33 C 0.6827(5) 0.9823(3) 0.5147(7) 0.0507(15) Uani 0.5 1 d D . P A -1
H33A H 0.692803 0.963957 0.451530 0.076 Uiso 0.5 1 calc R U P A -1
H33B H 0.757258 0.973050 0.563060 0.076 Uiso 0.5 1 calc R U P A -1
H33C H 0.666233 1.035617 0.510557 0.076 Uiso 0.5 1 calc R U P A -1


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
S1 C1 1.7929(11) . ?
S1 C17 1.7782(11) . ?
S1 C24 1.7761(11) . ?
F1 C16 1.3350(13) . ?
F2 C16 1.3407(12) . ?
F3 C16 1.3367(13) . ?
C1 C2 1.5453(14) . ?
C1 C9 1.5195(14) . ?
C1 C16 1.5115(15) . ?
C2 C3 1.5078(15) . ?
C2 C9 1.5000(15) . ?
C2 C10 1.5040(15) . ?
C3 C4 1.3968(15) . ?
C3 C8 1.3959(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3908(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3922(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3912(18) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3944(15) . ?
C10 C15 1.3921(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3899(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3908(17) . ?
C15 H15 0.9500 . ?
C17 C18 1.3862(15) . ?
C17 C22 1.3967(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3948(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3903(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3924(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3946(15) . ?
C22 C23 1.4632(15) . ?
C23 C24 1.4013(15) . ?
C23 C28 1.3951(15) . ?
C24 C25 1.3848(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3925(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3947(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3920(17) . ?
C28 H28 0.9500 . ?
S2 O1 1.4487(9) . ?
S2 O2 1.4422(9) . ?
S2 O3 1.4442(9) . ?
S2 C29 1.8272(12) . ?
F4 C29 1.3414(14) . ?
F5 C29 1.3307(13) . ?
F6 C29 1.3289(13) . ?
O4 C30 1.4329(19) . ?
O4 C32 1.4288(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.493(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.493(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C17 S1 C1 105.43(5) . . ?
C24 S1 C1 107.21(5) . . ?
C24 S1 C17 92.26(5) . . ?
C2 C1 S1 115.14(8) . . ?
C9 C1 S1 112.12(8) . . ?
C9 C1 C2 58.60(7) . . ?
C16 C1 S1 117.35(7) . . ?
C16 C1 C2 121.98(9) . . ?
C16 C1 C9 117.91(9) . . ?
C3 C2 C1 119.96(9) . . ?
C9 C2 C1 59.84(7) . . ?
C9 C2 C3 117.91(9) . . ?
C9 C2 C10 118.99(9) . . ?
C10 C2 C1 118.84(9) . . ?
C10 C2 C3 112.14(9) . . ?
C4 C3 C2 121.23(10) . . ?
C8 C3 C2 119.29(10) . . ?
C8 C3 C4 119.13(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.21(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.15(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.92(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.16(12) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.42(12) . . ?
C7 C8 H8 119.8 . . ?
C1 C9 H9A 117.6 . . ?
C1 C9 H9B 117.6 . . ?
C2 C9 C1 61.56(7) . . ?
C2 C9 H9A 117.6 . . ?
C2 C9 H9B 117.6 . . ?
H9A C9 H9B 114.7 . . ?
C11 C10 C2 117.65(10) . . ?
C15 C10 C2 122.26(10) . . ?
C15 C10 C11 119.92(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.12(12) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.02(12) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.83(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.60(13) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.44(11) . . ?
C14 C15 H15 120.3 . . ?
F1 C16 F2 106.75(9) . . ?
F1 C16 F3 107.53(9) . . ?
F1 C16 C1 111.54(9) . . ?
F2 C16 C1 111.28(9) . . ?
F3 C16 F2 106.77(9) . . ?
F3 C16 C1 112.65(9) . . ?
C18 C17 S1 125.13(8) . . ?
C18 C17 C22 124.08(10) . . ?
C22 C17 S1 110.78(8) . . ?
C17 C18 H18 121.9 . . ?
C17 C18 C19 116.21(10) . . ?
C19 C18 H18 121.9 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.17(10) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.43(10) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.67(10) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C23 113.02(9) . . ?
C21 C22 C17 118.41(10) . . ?
C21 C22 C23 128.55(10) . . ?
C24 C23 C22 113.23(9) . . ?
C28 C23 C22 128.88(10) . . ?
C28 C23 C24 117.87(10) . . ?
C23 C24 S1 110.56(8) . . ?
C25 C24 S1 125.36(8) . . ?
C25 C24 C23 124.07(10) . . ?
C24 C25 H25 121.6 . . ?
C24 C25 C26 116.88(10) . . ?
C26 C25 H25 121.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.49(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.59(11) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 120.5 . . ?
C27 C28 C23 119.07(11) . . ?
C27 C28 H28 120.5 . . ?
O1 S2 C29 103.49(5) . . ?
O2 S2 O1 115.00(6) . . ?
O2 S2 O3 114.46(6) . . ?
O2 S2 C29 102.59(5) . . ?
O3 S2 O1 115.35(5) . . ?
O3 S2 C29 103.55(6) . . ?
F4 C29 S2 110.36(8) . . ?
F5 C29 S2 112.19(8) . . ?
F5 C29 F4 107.26(10) . . ?
F6 C29 S2 111.37(8) . . ?
F6 C29 F4 107.49(10) . . ?
F6 C29 F5 107.96(10) . . ?
C32 O4 C30 114.8(4) . . ?
O4 C30 H30A 107.6 . . ?
O4 C30 H30B 107.6 . . ?
O4 C30 C31 118.9(6) . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 H32A 109.4 . . ?
O4 C32 H32B 109.4 . . ?
O4 C32 C33 111.0(4) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 5.26(12) . . . . ?
S1 C1 C2 C9 -101.59(9) . . . . ?
S1 C1 C2 C10 149.75(8) . . . . ?
S1 C1 C9 C2 106.80(8) . . . . ?
S1 C1 C16 F1 166.55(7) . . . . ?
S1 C1 C16 F2 47.46(11) . . . . ?
S1 C1 C16 F3 -72.42(11) . . . . ?
S1 C17 C18 C19 -179.47(9) . . . . ?
S1 C17 C22 C21 178.11(9) . . . . ?
S1 C17 C22 C23 -3.47(12) . . . . ?
S1 C24 C25 C26 -179.90(9) . . . . ?
C1 S1 C17 C18 -68.68(11) . . . . ?
C1 S1 C17 C22 112.31(8) . . . . ?
C1 S1 C24 C23 -110.00(8) . . . . ?
C1 S1 C24 C25 71.15(11) . . . . ?
C1 C2 C3 C4 79.92(13) . . . . ?
C1 C2 C3 C8 -106.98(12) . . . . ?
C1 C2 C10 C11 121.42(11) . . . . ?
C1 C2 C10 C15 -63.41(14) . . . . ?
C2 C1 C16 F1 -40.99(13) . . . . ?
C2 C1 C16 F2 -160.08(9) . . . . ?
C2 C1 C16 F3 80.04(12) . . . . ?
C2 C3 C4 C5 174.32(10) . . . . ?
C2 C3 C8 C7 -174.59(11) . . . . ?
C2 C10 C11 C12 176.12(11) . . . . ?
C2 C10 C15 C14 -177.63(11) . . . . ?
C3 C2 C9 C1 -110.23(10) . . . . ?
C3 C2 C10 C11 -91.49(12) . . . . ?
C3 C2 C10 C15 83.67(13) . . . . ?
C3 C4 C5 C6 -0.37(18) . . . . ?
C4 C3 C8 C7 -1.34(17) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C3 0.65(19) . . . . ?
C8 C3 C4 C5 1.20(17) . . . . ?
C9 C1 C2 C3 106.86(11) . . . . ?
C9 C1 C2 C10 -108.66(11) . . . . ?
C9 C1 C16 F1 27.64(13) . . . . ?
C9 C1 C16 F2 -91.45(11) . . . . ?
C9 C1 C16 F3 148.67(9) . . . . ?
C9 C2 C3 C4 149.37(10) . . . . ?
C9 C2 C3 C8 -37.52(14) . . . . ?
C9 C2 C10 C11 51.95(14) . . . . ?
C9 C2 C10 C15 -132.89(11) . . . . ?
C10 C2 C3 C4 -66.76(13) . . . . ?
C10 C2 C3 C8 106.35(11) . . . . ?
C10 C2 C9 C1 108.41(11) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C10 C15 C14 -2.57(18) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 C10 2.07(19) . . . . ?
C15 C10 C11 C12 0.84(18) . . . . ?
C16 C1 C2 C3 -147.76(10) . . . . ?
C16 C1 C2 C9 105.39(11) . . . . ?
C16 C1 C2 C10 -3.28(14) . . . . ?
C16 C1 C9 C2 -112.26(11) . . . . ?
C17 S1 C1 C2 145.91(8) . . . . ?
C17 S1 C1 C9 81.41(8) . . . . ?
C17 S1 C1 C16 -59.76(9) . . . . ?
C17 S1 C24 C23 -3.08(9) . . . . ?
C17 S1 C24 C25 178.07(11) . . . . ?
C17 C18 C19 C20 1.54(17) . . . . ?
C17 C22 C23 C24 1.18(14) . . . . ?
C17 C22 C23 C28 -177.21(12) . . . . ?
C18 C17 C22 C21 -0.91(17) . . . . ?
C18 C17 C22 C23 177.50(11) . . . . ?
C18 C19 C20 C21 -1.04(19) . . . . ?
C19 C20 C21 C22 -0.52(19) . . . . ?
C20 C21 C22 C17 1.44(17) . . . . ?
C20 C21 C22 C23 -176.70(11) . . . . ?
C21 C22 C23 C24 179.40(11) . . . . ?
C21 C22 C23 C28 1.0(2) . . . . ?
C22 C17 C18 C19 -0.58(17) . . . . ?
C22 C23 C24 S1 1.68(12) . . . . ?
C22 C23 C24 C25 -179.45(11) . . . . ?
C22 C23 C28 C27 178.04(11) . . . . ?
C23 C24 C25 C26 1.40(17) . . . . ?
C24 S1 C1 C2 -116.72(8) . . . . ?
C24 S1 C1 C9 178.78(7) . . . . ?
C24 S1 C1 C16 37.61(9) . . . . ?
C24 S1 C17 C18 -177.23(10) . . . . ?
C24 S1 C17 C22 3.76(9) . . . . ?
C24 C23 C28 C27 -0.29(17) . . . . ?
C24 C25 C26 C27 -0.79(17) . . . . ?
C25 C26 C27 C28 -0.30(19) . . . . ?
C26 C27 C28 C23 0.85(19) . . . . ?
C28 C23 C24 S1 -179.73(9) . . . . ?
C28 C23 C24 C25 -0.87(17) . . . . ?
O1 S2 C29 F4 -59.69(9) . . . . ?
O1 S2 C29 F5 59.86(10) . . . . ?
O1 S2 C29 F6 -178.99(8) . . . . ?
O2 S2 C29 F4 60.24(9) . . . . ?
O2 S2 C29 F5 179.79(9) . . . . ?
O2 S2 C29 F6 -59.06(9) . . . . ?
O3 S2 C29 F4 179.60(8) . . . . ?
O3 S2 C29 F5 -60.85(10) . . . . ?
O3 S2 C29 F6 60.29(9) . . . . ?
C30 O4 C32 C33 -72.3(5) . . . . ?
C32 O4 C30 C31 -106.1(8) . . . . ?

####################################################################### 
# 
# 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_1992_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332870'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
tun-hui.wu@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-06-01
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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:
 C22(H22A,H22B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H22 F4 N2 O5 S2'
_chemical_formula_moiety         'C21 H12 F4 N2 O4 S2, C4 H10 O'
_chemical_formula_weight         570.56
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_vrf_PLAT230_mo_1992_cg_0m       
;PROBLEM: Hirshfeld Test Diff for    N1       --C1       .        7.2 s.u.  
RESPONSE: N1 of the diazogroup has rather round ellipsoid. The chemical 
structure is unambigous here, so the alert is ignored.
;
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   10.6503(16)
_cell_length_b                   11.1577(17)
_cell_length_c                   12.0098(18)
_cell_angle_alpha                109.986(4)
_cell_angle_beta                 98.765(4)
_cell_angle_gamma                97.218(5)
_cell_volume                     1301.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.402
_cell_measurement_theta_max      30.645
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethylether.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7977.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.983
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            66027
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         30.663
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8010
_reflns_number_gt                7333
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0503P)²+0.5235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8010
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.68876(2) 0.37233(2) 0.42113(2) 0.01333(6) Uani 1 1 d . . . . .
S2 S 0.93961(2) 0.68196(2) 0.43095(2) 0.01604(6) Uani 1 1 d . . . . .
F1 F 0.93670(8) -0.20335(7) -0.07534(7) 0.03088(17) Uani 1 1 d . . . . .
F2 F 0.95737(11) 0.72136(10) 0.23022(8) 0.0448(2) Uani 1 1 d . . . . .
F3 F 0.84755(7) 0.84383(8) 0.34081(7) 0.02924(16) Uani 1 1 d . . . . .
F4 F 1.05488(8) 0.88243(8) 0.39272(10) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.56313(7) 0.11237(8) 0.21238(7) 0.02094(15) Uani 1 1 d . . . . .
O2 O 0.82526(8) 0.58474(8) 0.36226(8) 0.02342(16) Uani 1 1 d . . . . .
O3 O 0.92682(8) 0.76967(9) 0.54729(7) 0.02431(17) Uani 1 1 d . . . . .
O4 O 1.05989(8) 0.63435(8) 0.43112(8) 0.02234(16) Uani 1 1 d . . . . .
N1 N 0.86878(8) 0.31665(8) 0.29904(7) 0.01456(15) Uani 1 1 d . . . . .
N2 N 0.96498(9) 0.35494(9) 0.28614(8) 0.01984(17) Uani 1 1 d . . . . .
C1 C 0.75126(9) 0.26738(9) 0.30869(9) 0.01481(17) Uani 1 1 d . . . . .
C2 C 0.67945(10) 0.14164(9) 0.21989(9) 0.01504(17) Uani 1 1 d . . . . .
C3 C 0.75297(10) 0.05421(9) 0.14226(9) 0.01497(17) Uani 1 1 d . . . . .
C4 C 0.69581(10) -0.01254(10) 0.01942(9) 0.01797(18) Uani 1 1 d . . . . .
H4 H 0.614115 0.001175 -0.012927 0.022 Uiso 1 1 calc R U . . .
C5 C 0.75862(11) -0.09876(10) -0.05505(10) 0.0217(2) Uani 1 1 d . . . . .
H5 H 0.721933 -0.143435 -0.138862 0.026 Uiso 1 1 calc R U . . .
C6 C 0.87596(11) -0.11765(10) -0.00368(10) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.93466(11) -0.05396(10) 0.11707(10) 0.02009(19) Uani 1 1 d . . . . .
H7 H 1.015386 -0.069928 0.148979 0.024 Uiso 1 1 calc R U . . .
C8 C 0.87248(10) 0.03432(10) 0.19090(9) 0.01708(18) Uani 1 1 d . . . . .
H8 H 0.911332 0.080737 0.274006 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60553(10) 0.27386(9) 0.48692(9) 0.01494(17) Uani 1 1 d . . . . .
C10 C 0.47254(9) 0.27157(9) 0.46305(9) 0.01486(17) Uani 1 1 d . . . . .
C11 C 0.43504(9) 0.34210(9) 0.38414(9) 0.01453(17) Uani 1 1 d . . . . .
C12 C 0.54024(9) 0.39556(9) 0.34788(9) 0.01436(17) Uani 1 1 d . . . . .
C13 C 0.52936(10) 0.46644(10) 0.27303(9) 0.01654(18) Uani 1 1 d . . . . .
H13 H 0.602886 0.501292 0.250109 0.020 Uiso 1 1 calc R U . . .
C14 C 0.40549(10) 0.48425(10) 0.23287(9) 0.01794(18) Uani 1 1 d . . . . .
H14 H 0.393448 0.530925 0.180334 0.022 Uiso 1 1 calc R U . . .
C15 C 0.29925(10) 0.43394(10) 0.26942(9) 0.01782(18) Uani 1 1 d . . . . .
H15 H 0.216006 0.448588 0.242484 0.021 Uiso 1 1 calc R U . . .
C16 C 0.31237(10) 0.36253(10) 0.34467(9) 0.01649(18) Uani 1 1 d . . . . .
H16 H 0.239082 0.328557 0.368481 0.020 Uiso 1 1 calc R U . . .
C17 C 0.39372(10) 0.20752(10) 0.51638(9) 0.01800(18) Uani 1 1 d . . . . .
H17 H 0.302800 0.203491 0.501377 0.022 Uiso 1 1 calc R U . . .
C18 C 0.45074(11) 0.14970(10) 0.59190(10) 0.0204(2) Uani 1 1 d . . . . .
H18 H 0.397716 0.105588 0.628169 0.024 Uiso 1 1 calc R U . . .
C19 C 0.58420(11) 0.15522(11) 0.61542(10) 0.0208(2) Uani 1 1 d . . . . .
H19 H 0.620654 0.115357 0.667688 0.025 Uiso 1 1 calc R U . . .
C20 C 0.66453(10) 0.21848(10) 0.56316(10) 0.01863(19) Uani 1 1 d . . . . .
H20 H 0.755580 0.223479 0.578990 0.022 Uiso 1 1 calc R U . . .
C21 C 0.95041(11) 0.78768(11) 0.34402(11) 0.0231(2) Uani 1 1 d . . . . .
O5 O 0.38000(8) 0.65698(8) 0.05618(8) 0.02518(17) Uani 1 1 d . . . . .
C22 C 0.49234(12) 0.74117(12) 0.05689(11) 0.0251(2) Uani 1 1 d . . . . .
H22A H 0.494933 0.830747 0.112900 0.030 Uiso 1 1 calc R U . . .
H22B H 0.490884 0.742381 -0.025334 0.030 Uiso 1 1 calc R U . . .
C23 C 0.60986(12) 0.69188(12) 0.09768(11) 0.0262(2) Uani 1 1 d . . . . .
H23A H 0.604686 0.601959 0.043711 0.039 Uiso 1 1 calc R U . . .
H23B H 0.612956 0.695324 0.180706 0.039 Uiso 1 1 calc R U . . .
H23C H 0.688224 0.746359 0.095084 0.039 Uiso 1 1 calc R U . . .
C24 C 0.26404(13) 0.69340(15) 0.01681(14) 0.0339(3) Uani 1 1 d . . . . .
H24A H 0.259418 0.692489 -0.066442 0.041 Uiso 1 1 calc R U . . .
H24B H 0.261600 0.782489 0.070777 0.041 Uiso 1 1 calc R U . . .
C25 C 0.15099(15) 0.59906(18) 0.01903(19) 0.0458(4) Uani 1 1 d . . . . .
H25A H 0.155357 0.510805 -0.032761 0.069 Uiso 1 1 calc R U . . .
H25B H 0.070008 0.621754 -0.010971 0.069 Uiso 1 1 calc R U . . .
H25C H 0.154064 0.603252 0.102273 0.069 Uiso 1 1 calc R U . . .


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
S1 O2 2.9704(9) . ?
S1 O4 3.0022(9) 2_766 ?
S1 C1 1.7397(10) . ?
S1 C9 1.7830(10) . ?
S1 C12 1.7827(10) . ?
S2 O2 1.4459(8) . ?
S2 O3 1.4441(9) . ?
S2 O4 1.4471(8) . ?
S2 C21 1.8272(12) . ?
F1 C6 1.3550(12) . ?
F2 C21 1.3320(15) . ?
F3 C21 1.3305(13) . ?
F4 C21 1.3346(14) . ?
O1 C2 1.2221(13) . ?
N1 N2 1.1135(13) . ?
N1 C1 1.3406(12) . ?
C1 C2 1.4662(13) . ?
C2 C3 1.4922(13) . ?
C3 C4 1.4011(14) . ?
C3 C8 1.3942(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3888(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3809(17) . ?
C6 C7 1.3807(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3932(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3969(14) . ?
C9 C20 1.3871(14) . ?
C10 C11 1.4664(14) . ?
C10 C17 1.3970(14) . ?
C11 C12 1.3997(13) . ?
C11 C16 1.3941(14) . ?
C12 C13 1.3872(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3965(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.3958(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3974(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3922(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3956(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3925(15) . ?
C20 H20 0.9500 . ?
O5 C22 1.4223(14) . ?
O5 C24 1.4119(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5097(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O2 S1 O4 89.25(2) . 2_766 ?
C1 S1 O2 86.18(4) . . ?
C1 S1 O4 79.86(4) . 2_766 ?
C1 S1 C9 106.14(5) . . ?
C1 S1 C12 106.71(5) . . ?
C9 S1 O2 167.09(4) . . ?
C9 S1 O4 89.18(4) . 2_766 ?
C12 S1 O2 88.27(4) . . ?
C12 S1 O4 172.80(4) . 2_766 ?
C12 S1 C9 91.73(5) . . ?
O2 S2 O4 114.87(5) . . ?
O2 S2 C21 103.04(5) . . ?
O3 S2 O2 114.95(5) . . ?
O3 S2 O4 114.84(5) . . ?
O3 S2 C21 102.57(5) . . ?
O4 S2 C21 104.24(5) . . ?
S2 O2 S1 129.64(5) . . ?
N2 N1 C1 177.20(10) . . ?
N1 C1 S1 114.33(7) . . ?
N1 C1 C2 120.47(8) . . ?
C2 C1 S1 124.78(7) . . ?
O1 C2 C1 119.34(9) . . ?
O1 C2 C3 122.74(9) . . ?
C1 C2 C3 117.92(9) . . ?
C4 C3 C2 118.09(9) . . ?
C8 C3 C2 121.33(9) . . ?
C8 C3 C4 120.52(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.99(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.04(10) . . ?
C6 C5 H5 121.0 . . ?
F1 C6 C5 118.37(10) . . ?
F1 C6 C7 118.18(11) . . ?
C7 C6 C5 123.44(10) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.30(10) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.69(10) . . ?
C7 C8 H8 120.2 . . ?
C10 C9 S1 110.93(7) . . ?
C20 C9 S1 125.10(8) . . ?
C20 C9 C10 123.60(9) . . ?
C9 C10 C11 113.08(9) . . ?
C9 C10 C17 118.49(9) . . ?
C17 C10 C11 128.42(9) . . ?
C12 C11 C10 112.92(9) . . ?
C16 C11 C10 128.58(9) . . ?
C16 C11 C12 118.49(9) . . ?
C11 C12 S1 110.88(7) . . ?
C13 C12 S1 125.19(8) . . ?
C13 C12 C11 123.71(9) . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.01(9) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.44(10) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.59(9) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.75(9) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C10 C17 H17 120.6 . . ?
C18 C17 C10 118.84(10) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.35(10) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.76(10) . . ?
C20 C19 H19 119.6 . . ?
C9 C20 C19 116.95(10) . . ?
C9 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
F2 C21 S2 111.32(8) . . ?
F2 C21 F4 107.64(10) . . ?
F3 C21 S2 111.02(8) . . ?
F3 C21 F2 107.90(10) . . ?
F3 C21 F4 107.31(10) . . ?
F4 C21 S2 111.47(8) . . ?
C24 O5 C22 112.76(9) . . ?
O5 C22 H22A 110.0 . . ?
O5 C22 H22B 110.0 . . ?
O5 C22 C23 108.28(9) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
O5 C24 C25 108.91(11) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 O1 9.31(14) . . . . ?
S1 C1 C2 C3 -170.50(7) . . . . ?
S1 C9 C10 C11 3.98(10) . . . . ?
S1 C9 C10 C17 -174.84(7) . . . . ?
S1 C9 C20 C19 173.82(8) . . . . ?
S1 C12 C13 C14 -174.09(8) . . . . ?
F1 C6 C7 C8 179.93(9) . . . . ?
O1 C2 C3 C4 41.53(14) . . . . ?
O1 C2 C3 C8 -135.56(11) . . . . ?
O2 S1 C1 N1 33.78(7) . . . . ?
O2 S1 C1 C2 -138.81(9) . . . . ?
O2 S1 C9 C10 83.95(18) . . . . ?
O2 S1 C9 C20 -89.21(19) . . . . ?
O2 S1 C12 C11 -160.79(7) . . . . ?
O2 S1 C12 C13 14.01(9) . . . . ?
O2 S2 C21 F2 -57.66(10) . . . . ?
O2 S2 C21 F3 62.56(10) . . . . ?
O2 S2 C21 F4 -177.86(8) . . . . ?
O3 S2 O2 S1 -62.59(7) . . . . ?
O3 S2 C21 F2 -177.35(9) . . . . ?
O3 S2 C21 F3 -57.13(9) . . . . ?
O3 S2 C21 F4 62.45(9) . . . . ?
O4 S1 C1 N1 -56.14(7) 2_766 . . . ?
O4 S1 C1 C2 131.26(9) 2_766 . . . ?
O4 S1 C9 C10 167.01(7) 2_766 . . . ?
O4 S1 C9 C20 -6.15(9) 2_766 . . . ?
O4 S2 O2 S1 73.99(7) . . . . ?
O4 S2 C21 F2 62.61(10) . . . . ?
O4 S2 C21 F3 -177.17(8) . . . . ?
O4 S2 C21 F4 -57.59(9) . . . . ?
N1 C1 C2 O1 -162.86(10) . . . . ?
N1 C1 C2 C3 17.33(14) . . . . ?
C1 S1 C9 C10 -113.80(7) . . . . ?
C1 S1 C9 C20 73.04(10) . . . . ?
C1 S1 C12 C11 113.72(7) . . . . ?
C1 S1 C12 C13 -71.48(9) . . . . ?
C1 C2 C3 C4 -138.66(10) . . . . ?
C1 C2 C3 C8 44.24(13) . . . . ?
C2 C3 C4 C5 -177.49(9) . . . . ?
C2 C3 C8 C7 176.16(9) . . . . ?
C3 C4 C5 C6 1.27(15) . . . . ?
C4 C3 C8 C7 -0.87(15) . . . . ?
C4 C5 C6 F1 178.85(9) . . . . ?
C4 C5 C6 C7 -1.00(16) . . . . ?
C5 C6 C7 C8 -0.22(16) . . . . ?
C6 C7 C8 C3 1.15(15) . . . . ?
C8 C3 C4 C5 -0.37(15) . . . . ?
C9 S1 C1 N1 -142.31(8) . . . . ?
C9 S1 C1 C2 45.10(10) . . . . ?
C9 S1 C12 C11 6.29(7) . . . . ?
C9 S1 C12 C13 -178.90(9) . . . . ?
C9 C10 C11 C12 0.80(12) . . . . ?
C9 C10 C11 C16 -178.14(9) . . . . ?
C9 C10 C17 C18 0.60(14) . . . . ?
C10 C9 C20 C19 1.49(15) . . . . ?
C10 C11 C12 S1 -5.20(10) . . . . ?
C10 C11 C12 C13 179.91(9) . . . . ?
C10 C11 C16 C15 179.72(9) . . . . ?
C10 C17 C18 C19 0.32(16) . . . . ?
C11 C10 C17 C18 -178.01(10) . . . . ?
C11 C12 C13 C14 0.07(15) . . . . ?
C12 S1 C1 N1 120.81(8) . . . . ?
C12 S1 C1 C2 -51.78(10) . . . . ?
C12 S1 C9 C10 -5.84(7) . . . . ?
C12 S1 C9 C20 -179.00(9) . . . . ?
C12 C11 C16 C15 0.82(14) . . . . ?
C12 C13 C14 C15 1.07(14) . . . . ?
C13 C14 C15 C16 -1.28(15) . . . . ?
C14 C15 C16 C11 0.29(15) . . . . ?
C16 C11 C12 S1 173.87(7) . . . . ?
C16 C11 C12 C13 -1.03(14) . . . . ?
C17 C10 C11 C12 179.47(10) . . . . ?
C17 C10 C11 C16 0.53(17) . . . . ?
C17 C18 C19 C20 -0.36(17) . . . . ?
C18 C19 C20 C9 -0.51(16) . . . . ?
C20 C9 C10 C11 177.26(9) . . . . ?
C20 C9 C10 C17 -1.55(15) . . . . ?
C21 S2 O2 S1 -173.33(6) . . . . ?
C22 O5 C24 C25 179.97(12) . . . . ?
C24 O5 C22 C23 -178.84(11) . . . . ?

####################################################################### 
# 
# 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_1847_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332868'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_smtbx_masks_special_details     ?
_audit_creation_date             2022-12-12

loop_
_audit_author_email
tun-hui.wu@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '
_diffrn_source_power             0.05
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H39 F6 N5 O9 S4'
_chemical_formula_moiety         '2(C20 H13 N2 O S), 2(C1 F3 O3 S1), C4 H10 O'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         1072.08
_chemical_melting_point          ?
_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
 S3A-O3A \\sim S3B-O3B
 with sigma of 0.02
 S3A-O4A \\sim S3B-O4B
 with sigma of 0.02
 S3A-O5A \\sim S3B-O5B
 with sigma of 0.02
 S3A-C41A \\sim S3B-C41B
 with sigma of 0.02
 O3A-O4A \\sim O3B-O4B
 with sigma of 0.04
 O4A-O5A \\sim O4B-O5B
 with sigma of 0.04
 F2A-C41A \\sim F2B-C41B
 with sigma of 0.02
 O3A-C41A \\sim O3B-C41B
 with sigma of 0.04
 F3A-C41A \\sim F3B-C41B
 with sigma of 0.02
 F1A-C41A \\sim F1B-C41B
 with sigma of 0.02
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
 O3A-O5A \\sim O3B-O5B
 with sigma of 0.04
 S3A-F1A \\sim S3B-F1B
 with sigma of 0.04
 S3A-F2A \\sim S3B-F2B
 with sigma of 0.04
 O4A-C41A \\sim O4B-C41B
 with sigma of 0.04
 S3A-F3A \\sim S3B-F3B
 with sigma of 0.04
 O5A-C41A \\sim O5B-C41B
 with sigma of 0.04
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 F1A-F3A \\sim F1B-F3B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 S3B, F1B, F2B, F3B, O3B, O4B, O5B, C41B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3A, F1A, F2A, F3A, O3A, O4A, O5A, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S3B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(C41B)=1-
 FVAR(1)
 Sof(S3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(C41A)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   10.5731(18)
_cell_length_b                   13.509(2)
_cell_length_c                   18.976(3)
_cell_angle_alpha                103.841(5)
_cell_angle_beta                 96.946(4)
_cell_angle_gamma                107.996(5)
_cell_volume                     2446.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.263
_cell_measurement_theta_max      27.884
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'Crystallized from a mixture of acetonitrile and diethylether.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.035
_vrf_PLAT430_mo_1847_cg_0m       
;PROBLEM: Short Inter D...A Contact  S1       ..O5B      .       2.76 Ang.  
RESPONSE: Genuine chalcogenic interactions between the triflate anion and the
cationic sulfur, forming a loose dimeric aggragate. In addition, the diazo
transfer reagents feature very close contacts of the triflate to the N1 of the
diazo-mojety, which appears to be systematic for these compounds.
;
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_T_max  0.6654
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.990
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            92894
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         27.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11682
_reflns_number_gt                9120
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'Besides the diethylether the crystal structure has another solvent which most likely is acetonitrile. However, there is a disorder which extends over a symmetry center and obscures the residual density as far as it is not clear weather there is only poorly disordered acetonitrile or a combination of acetonitrile and diethylether. Considering the volume, both appear possible, but the models refine only poorly. The best solution seems to be solvent mask, which was used here in the end. The electron count corresponds to 0.75-1.0 molecule of acetonitrle.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.9916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11682
_refine_ls_number_parameters     697
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.18260(4) 0.38668(4) 0.50547(3) 0.02363(11) Uani 1 1 d . . . . .
O1 O 0.02065(14) 0.13859(12) 0.47159(8) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.35231(16) 0.29264(13) 0.46768(10) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.46038(18) 0.30674(16) 0.46424(12) 0.0410(5) Uani 1 1 d . . . . .
C1 C 0.11160(19) 0.37670(16) 0.58520(11) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.1819(2) 0.38179(17) 0.65256(12) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.272755 0.382485 0.659106 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1133(2) 0.38588(18) 0.71064(12) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.157005 0.387660 0.757965 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0183(2) 0.38739(18) 0.70028(13) 0.0376(5) Uani 1 1 d . . . . .
H4 H -0.061876 0.392633 0.741260 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0873(2) 0.38147(17) 0.63214(13) 0.0351(5) Uani 1 1 d . . . . .
H5 H -0.177475 0.382273 0.626132 0.042 Uiso 1 1 calc R U . . .
C6 C -0.02277(19) 0.37426(16) 0.57186(12) 0.0287(4) Uani 1 1 d . . . . .
C7 C -0.07419(19) 0.36388(16) 0.49447(13) 0.0306(4) Uani 1 1 d . . . . .
C8 C 0.02140(18) 0.36049(15) 0.44958(12) 0.0267(4) Uani 1 1 d . . . . .
C9 C -0.0052(2) 0.34852(17) 0.37439(12) 0.0320(4) Uani 1 1 d . . . . .
H9 H 0.062393 0.347013 0.345819 0.038 Uiso 1 1 calc R U . . .
C10 C -0.1362(2) 0.33874(19) 0.34229(14) 0.0401(5) Uani 1 1 d . . . . .
H10 H -0.160202 0.327938 0.290421 0.048 Uiso 1 1 calc R U . . .
C11 C -0.2319(2) 0.3448(2) 0.38629(16) 0.0441(6) Uani 1 1 d . . . . .
H11 H -0.319548 0.340508 0.363922 0.053 Uiso 1 1 calc R U . . .
C12 C -0.2026(2) 0.35681(18) 0.46116(14) 0.0376(5) Uani 1 1 d . . . . .
H12 H -0.269535 0.360241 0.489903 0.045 Uiso 1 1 calc R U . . .
C13 C 0.22231(18) 0.27144(15) 0.47349(11) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.12557(18) 0.15988(15) 0.44869(10) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.15962(19) 0.07893(15) 0.39341(11) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.2034(2) 0.10550(19) 0.33199(12) 0.0370(5) Uani 1 1 d . . . . .
H16 H 0.218629 0.176769 0.327854 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2251(3) 0.0283(2) 0.27670(15) 0.0569(7) Uani 1 1 d . . . . .
H17 H 0.252173 0.046024 0.234001 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2077(3) -0.0725(2) 0.28350(17) 0.0617(8) Uani 1 1 d . . . . .
H18 H 0.223288 -0.124802 0.245576 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1679(3) -0.0996(2) 0.34432(18) 0.0562(8) Uani 1 1 d . . . . .
H19 H 0.158144 -0.169947 0.348839 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1413(2) -0.02450(17) 0.40003(14) 0.0381(5) Uani 1 1 d . . . . .
H20 H 0.111272 -0.043979 0.441653 0.046 Uiso 1 1 calc R U . . .
S2 S 0.26413(4) 0.57757(3) 0.07453(2) 0.01707(10) Uani 1 1 d . . . . .
O2 O 0.29439(13) 0.71471(11) 0.23247(7) 0.0249(3) Uani 1 1 d . . . . .
N3 N 0.49237(15) 0.57999(13) 0.14343(8) 0.0215(3) Uani 1 1 d . . . . .
N4 N 0.57452(16) 0.54460(14) 0.13876(10) 0.0314(4) Uani 1 1 d . . . . .
C21 C 0.10626(16) 0.51756(14) 0.09922(9) 0.0172(3) Uani 1 1 d . . . . .
C22 C 0.02261(17) 0.57927(15) 0.09350(9) 0.0182(3) Uani 1 1 d . . . . .
C23 C -0.11145(17) 0.53690(16) 0.10078(9) 0.0216(4) Uani 1 1 d . . . . .
H23 H -0.171312 0.575999 0.096169 0.026 Uiso 1 1 calc R U . . .
C24 C -0.15657(18) 0.43725(16) 0.11480(10) 0.0239(4) Uani 1 1 d . . . . .
H24 H -0.248110 0.408193 0.119575 0.029 Uiso 1 1 calc R U . . .
C25 C -0.07008(18) 0.37850(16) 0.12209(10) 0.0234(4) Uani 1 1 d . . . . .
H25 H -0.102484 0.311348 0.133242 0.028 Uiso 1 1 calc R U . . .
C26 C 0.06392(17) 0.41812(15) 0.11305(10) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.123169 0.378192 0.116294 0.025 Uiso 1 1 calc R U . . .
C27 C 0.09136(17) 0.68196(15) 0.07853(9) 0.0189(3) Uani 1 1 d . . . . .
C28 C 0.22509(17) 0.69558(14) 0.07074(9) 0.0184(3) Uani 1 1 d . . . . .
C29 C 0.30982(19) 0.78530(16) 0.05666(11) 0.0249(4) Uani 1 1 d . . . . .
H29 H 0.399945 0.791650 0.051327 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2580(2) 0.86641(16) 0.05055(12) 0.0294(4) Uani 1 1 d . . . . .
H30 H 0.313529 0.930024 0.041129 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1249(2) 0.85522(16) 0.05813(11) 0.0281(4) Uani 1 1 d . . . . .
H31 H 0.091156 0.911440 0.053573 0.034 Uiso 1 1 calc R U . . .
C32 C 0.04143(19) 0.76429(16) 0.07209(10) 0.0240(4) Uani 1 1 d . . . . .
H32 H -0.048801 0.757826 0.077247 0.029 Uiso 1 1 calc R U . . .
C33 C 0.39555(17) 0.62325(15) 0.15197(10) 0.0195(3) Uani 1 1 d . . . . .
C34 C 0.39972(18) 0.70096(15) 0.22187(10) 0.0207(4) Uani 1 1 d . . . . .
C35 C 0.53280(18) 0.76365(15) 0.27479(10) 0.0233(4) Uani 1 1 d . . . . .
C36 C 0.65422(19) 0.79636(16) 0.25112(11) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.655414 0.774486 0.199827 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7744(2) 0.86138(18) 0.30280(12) 0.0353(5) Uani 1 1 d . . . . .
H37 H 0.857397 0.884588 0.286728 0.042 Uiso 1 1 calc R U . . .
C38 C 0.7724(2) 0.8918(2) 0.37707(13) 0.0411(5) Uani 1 1 d . . . . .
H38 H 0.854398 0.935935 0.412241 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6516(2) 0.8586(2) 0.40096(12) 0.0401(5) Uani 1 1 d . . . . .
H39 H 0.651421 0.879389 0.452439 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5313(2) 0.79526(18) 0.35021(11) 0.0311(4) Uani 1 1 d . . . . .
H40 H 0.448291 0.773473 0.366571 0.037 Uiso 1 1 calc R U . . .
S3A S 0.41148(9) 0.47412(7) 0.34633(8) 0.0277(2) Uani 0.862(4) 1 d D . P A 1
F1A F 0.4370(2) 0.28721(16) 0.28640(12) 0.0502(5) Uani 0.862(4) 1 d D . P A 1
F2A F 0.5368(2) 0.4127(2) 0.24188(11) 0.0695(8) Uani 0.862(4) 1 d D . P A 1
F3A F 0.3191(2) 0.3384(2) 0.21329(12) 0.0804(8) Uani 0.862(4) 1 d D . P A 1
O3A O 0.2987(4) 0.4125(3) 0.3711(3) 0.0400(9) Uani 0.862(4) 1 d D . P A 1
O4A O 0.5392(4) 0.5095(4) 0.3962(2) 0.0502(11) Uani 0.862(4) 1 d D . P A 1
O5A O 0.3847(3) 0.5512(2) 0.31178(18) 0.0723(9) Uani 0.862(4) 1 d D . P A 1
C41A C 0.4263(3) 0.3738(3) 0.26743(18) 0.0359(7) Uani 0.862(4) 1 d D . P A 1
S3B S 0.4242(7) 0.4782(6) 0.3765(5) 0.0390(15) Uani 0.138(4) 1 d D . P A 2
F1B F 0.3089(15) 0.417(2) 0.2335(9) 0.105(6) Uani 0.138(4) 1 d D . P A 2
F2B F 0.440(3) 0.3338(17) 0.2645(11) 0.094(6) Uani 0.138(4) 1 d D . P A 2
F3B F 0.5177(13) 0.4952(15) 0.2564(7) 0.074(5) Uani 0.138(4) 1 d D . P A 2
O3B O 0.3855(14) 0.5734(10) 0.3752(11) 0.062(4) Uani 0.138(4) 1 d D . P A 2
O4B O 0.310(2) 0.3937(19) 0.3824(18) 0.043(6) Uani 0.138(4) 1 d D . P A 2
O5B O 0.5564(18) 0.5031(15) 0.4111(11) 0.022(3) Uani 0.138(4) 1 d D . P A 2
C41B C 0.4214(16) 0.4305(17) 0.2795(7) 0.054(4) Uani 0.138(4) 1 d D . P A 2
S4 S 0.35794(4) 0.30416(4) -0.00464(3) 0.02250(11) Uani 1 1 d . . . . .
F4 F 0.19183(16) 0.12696(13) 0.01284(11) 0.0627(5) Uani 1 1 d . . . . .
F5 F 0.3797(2) 0.19925(16) 0.09324(9) 0.0734(6) Uani 1 1 d . . . . .
F6 F 0.37631(16) 0.11169(11) -0.01708(10) 0.0531(4) Uani 1 1 d . . . . .
O6 O 0.30124(14) 0.36731(11) 0.04614(8) 0.0299(3) Uani 1 1 d . . . . .
O7 O 0.50363(13) 0.34726(12) 0.00480(9) 0.0323(3) Uani 1 1 d . . . . .
O8 O 0.28457(15) 0.26429(14) -0.08050(8) 0.0381(4) Uani 1 1 d . . . . .
C42 C 0.3248(2) 0.17993(19) 0.02298(14) 0.0387(5) Uani 1 1 d . . . . .
O9 O 0.80519(18) 0.11964(16) 0.17208(10) 0.0500(4) Uani 1 1 d . . . . .
C45 C 0.6912(3) 0.0641(3) 0.19589(19) 0.0647(8) Uani 1 1 d . . . . .
H45A H 0.714002 0.076498 0.250191 0.078 Uiso 1 1 calc R U . . .
H45B H 0.662055 -0.015068 0.171109 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5790(3) 0.1048(3) 0.1771(2) 0.0906(13) Uani 1 1 d . . . . .
H46A H 0.558899 0.094269 0.123431 0.136 Uiso 1 1 calc R U . . .
H46B H 0.607079 0.182470 0.203540 0.136 Uiso 1 1 calc R U . . .
H46C H 0.497491 0.064438 0.191832 0.136 Uiso 1 1 calc R U . . .
C47 C 0.9113(3) 0.0779(3) 0.18313(18) 0.0567(7) Uani 1 1 d . . . . .
H47A H 0.879644 -0.000444 0.155597 0.068 Uiso 1 1 calc R U . . .
H47B H 0.939623 0.086395 0.236545 0.068 Uiso 1 1 calc R U . . .
C48 C 1.0270(4) 0.1396(4) 0.1557(2) 0.0828(12) Uani 1 1 d . . . . .
H48A H 0.997865 0.130776 0.102841 0.124 Uiso 1 1 calc R U . . .
H48B H 1.101710 0.112011 0.162527 0.124 Uiso 1 1 calc R U . . .
H48C H 1.058025 0.216952 0.183593 0.124 Uiso 1 1 calc R U . . .


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
S1 C1 1.783(2) . ?
S1 C8 1.7791(19) . ?
S1 C13 1.7267(19) . ?
O1 C14 1.217(2) . ?
N1 N2 1.112(2) . ?
N1 C13 1.339(2) . ?
C1 C2 1.374(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.460(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.460(3) . ?
C14 C15 1.487(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(4) . ?
C20 H20 0.9500 . ?
S2 C21 1.7881(17) . ?
S2 C28 1.7808(17) . ?
S2 C33 1.7359(17) . ?
O2 C34 1.216(2) . ?
N3 N4 1.116(2) . ?
N3 C33 1.334(2) . ?
C21 C22 1.402(2) . ?
C21 C26 1.378(3) . ?
C22 C23 1.393(2) . ?
C22 C27 1.466(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(2) . ?
C27 C32 1.394(2) . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.468(2) . ?
C34 C35 1.490(2) . ?
C35 C36 1.389(3) . ?
C35 C40 1.396(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
S3A O3A 1.430(3) . ?
S3A O4A 1.422(3) . ?
S3A O5A 1.434(2) . ?
S3A C41A 1.822(4) . ?
F1A C41A 1.336(4) . ?
F2A C41A 1.325(3) . ?
F3A C41A 1.310(4) . ?
S3B O3B 1.470(11) . ?
S3B O4B 1.418(15) . ?
S3B O5B 1.371(14) . ?
S3B C41B 1.793(14) . ?
F1B C41B 1.321(15) . ?
F2B C41B 1.349(16) . ?
F3B C41B 1.317(16) . ?
S4 O6 1.4415(14) . ?
S4 O7 1.4399(14) . ?
S4 O8 1.4369(15) . ?
S4 C42 1.821(2) . ?
F4 C42 1.332(3) . ?
F5 C42 1.317(3) . ?
F6 C42 1.341(2) . ?
O9 C45 1.398(4) . ?
O9 C47 1.418(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.482(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C8 S1 C1 92.19(10) . . ?
C13 S1 C1 108.06(10) . . ?
C13 S1 C8 105.34(9) . . ?
N2 N1 C13 176.9(2) . . ?
C2 C1 S1 125.12(15) . . ?
C2 C1 C6 124.41(18) . . ?
C6 C1 S1 110.17(16) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(2) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.09(19) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 112.79(17) . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 129.81(19) . . ?
C8 C7 C6 113.68(17) . . ?
C12 C7 C6 128.60(19) . . ?
C12 C7 C8 117.7(2) . . ?
C7 C8 S1 109.82(16) . . ?
C9 C8 S1 125.96(15) . . ?
C9 C8 C7 123.97(19) . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.9(2) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
N1 C13 S1 113.70(14) . . ?
N1 C13 C14 120.71(16) . . ?
C14 C13 S1 125.42(13) . . ?
O1 C14 C13 119.36(17) . . ?
O1 C14 C15 123.59(17) . . ?
C13 C14 C15 116.99(16) . . ?
C16 C15 C14 119.20(17) . . ?
C20 C15 C14 121.18(19) . . ?
C20 C15 C16 119.5(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.9(2) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C28 S2 C21 91.84(8) . . ?
C33 S2 C21 109.40(8) . . ?
C33 S2 C28 104.34(8) . . ?
N4 N3 C33 177.70(19) . . ?
C22 C21 S2 110.35(13) . . ?
C26 C21 S2 125.59(13) . . ?
C26 C21 C22 123.61(16) . . ?
C21 C22 C27 113.16(15) . . ?
C23 C22 C21 118.25(17) . . ?
C23 C22 C27 128.58(15) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.32(16) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.31(17) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.34(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 117.13(16) . . ?
C21 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C28 C27 C22 112.98(15) . . ?
C32 C27 C22 128.76(16) . . ?
C32 C27 C28 118.26(17) . . ?
C27 C28 S2 110.88(13) . . ?
C29 C28 S2 125.28(13) . . ?
C29 C28 C27 123.67(16) . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.08(17) . . ?
C30 C29 H29 121.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.58(19) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.36(17) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 H32 120.5 . . ?
C31 C32 C27 119.04(17) . . ?
C31 C32 H32 120.5 . . ?
N3 C33 S2 114.33(13) . . ?
N3 C33 C34 122.24(15) . . ?
C34 C33 S2 123.42(12) . . ?
O2 C34 C33 118.05(16) . . ?
O2 C34 C35 122.79(16) . . ?
C33 C34 C35 119.08(15) . . ?
C36 C35 C34 122.34(17) . . ?
C36 C35 C40 120.04(17) . . ?
C40 C35 C34 117.50(17) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.86(19) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 120.3 . . ?
C39 C40 C35 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
O3A S3A O5A 114.5(2) . . ?
O3A S3A C41A 103.2(2) . . ?
O4A S3A O3A 114.6(3) . . ?
O4A S3A O5A 116.8(2) . . ?
O4A S3A C41A 103.5(2) . . ?
O5A S3A C41A 101.50(17) . . ?
F1A C41A S3A 111.2(2) . . ?
F2A C41A S3A 112.2(2) . . ?
F2A C41A F1A 105.7(3) . . ?
F3A C41A S3A 111.3(3) . . ?
F3A C41A F1A 107.1(3) . . ?
F3A C41A F2A 109.1(3) . . ?
O3B S3B C41B 98.1(10) . . ?
O4B S3B O3B 109.1(13) . . ?
O4B S3B C41B 99.9(14) . . ?
O5B S3B O3B 114.4(10) . . ?
O5B S3B O4B 125.5(14) . . ?
O5B S3B C41B 104.7(11) . . ?
F1B C41B S3B 116.0(13) . . ?
F1B C41B F2B 106.8(17) . . ?
F2B C41B S3B 109.6(13) . . ?
F3B C41B S3B 114.2(12) . . ?
F3B C41B F1B 103.4(14) . . ?
F3B C41B F2B 106.0(17) . . ?
O6 S4 C42 102.70(9) . . ?
O7 S4 O6 115.38(9) . . ?
O7 S4 C42 104.40(10) . . ?
O8 S4 O6 114.92(9) . . ?
O8 S4 O7 114.62(9) . . ?
O8 S4 C42 102.39(11) . . ?
F4 C42 S4 111.26(16) . . ?
F4 C42 F6 107.2(2) . . ?
F5 C42 S4 112.26(17) . . ?
F5 C42 F4 107.8(2) . . ?
F5 C42 F6 106.76(19) . . ?
F6 C42 S4 111.24(15) . . ?
C45 O9 C47 111.2(2) . . ?
O9 C45 H45A 109.9 . . ?
O9 C45 H45B 109.9 . . ?
O9 C45 C46 108.8(3) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 H47A 110.1 . . ?
O9 C47 H47B 110.1 . . ?
O9 C47 C48 107.9(2) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 172.31(16) . . . . ?
S1 C1 C6 C5 -171.52(15) . . . . ?
S1 C1 C6 C7 8.7(2) . . . . ?
S1 C8 C9 C10 -174.00(16) . . . . ?
S1 C13 C14 O1 -24.5(3) . . . . ?
S1 C13 C14 C15 152.91(15) . . . . ?
O1 C14 C15 C16 130.7(2) . . . . ?
O1 C14 C15 C20 -45.8(3) . . . . ?
N1 C13 C14 O1 160.54(19) . . . . ?
N1 C13 C14 C15 -22.1(3) . . . . ?
C1 S1 C8 C7 10.07(15) . . . . ?
C1 S1 C8 C9 -175.56(19) . . . . ?
C1 S1 C13 N1 -124.75(16) . . . . ?
C1 S1 C13 C14 59.97(19) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C6 C7 C8 -1.1(2) . . . . ?
C1 C6 C7 C12 178.6(2) . . . . ?
C2 C1 C6 C5 2.4(3) . . . . ?
C2 C1 C6 C7 -177.41(19) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C5 C6 C7 C12 -1.1(4) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C7 C8 S1 -7.0(2) . . . . ?
C6 C7 C8 C9 178.50(19) . . . . ?
C6 C7 C12 C11 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 S1 C1 C2 175.38(19) . . . . ?
C8 S1 C1 C6 -10.75(15) . . . . ?
C8 S1 C13 N1 137.71(15) . . . . ?
C8 S1 C13 C14 -37.56(19) . . . . ?
C8 C7 C12 C11 1.2(3) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 S1 173.23(16) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C13 S1 C1 C2 68.5(2) . . . . ?
C13 S1 C1 C6 -117.66(15) . . . . ?
C13 S1 C8 C7 119.47(15) . . . . ?
C13 S1 C8 C9 -66.2(2) . . . . ?
C13 C14 C15 C16 -46.6(3) . . . . ?
C13 C14 C15 C20 137.0(2) . . . . ?
C14 C15 C16 C17 -174.7(2) . . . . ?
C14 C15 C20 C19 176.5(2) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C20 C15 C16 C17 1.8(3) . . . . ?
S2 C21 C22 C23 171.39(13) . . . . ?
S2 C21 C22 C27 -7.33(18) . . . . ?
S2 C21 C26 C25 -171.89(13) . . . . ?
S2 C28 C29 C30 175.43(15) . . . . ?
S2 C33 C34 O2 17.6(2) . . . . ?
S2 C33 C34 C35 -159.24(14) . . . . ?
O2 C34 C35 C36 -143.4(2) . . . . ?
O2 C34 C35 C40 32.6(3) . . . . ?
N3 C33 C34 O2 -160.99(17) . . . . ?
N3 C33 C34 C35 22.2(3) . . . . ?
C21 S2 C28 C27 -7.34(13) . . . . ?
C21 S2 C28 C29 177.15(16) . . . . ?
C21 S2 C33 N3 121.98(14) . . . . ?
C21 S2 C33 C34 -56.70(17) . . . . ?
C21 C22 C23 C24 1.3(2) . . . . ?
C21 C22 C27 C28 1.9(2) . . . . ?
C21 C22 C27 C32 -177.54(17) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C22 C27 C28 S2 4.52(18) . . . . ?
C22 C27 C28 C29 -179.88(17) . . . . ?
C22 C27 C32 C31 179.62(17) . . . . ?
C23 C22 C27 C28 -176.67(17) . . . . ?
C23 C22 C27 C32 3.9(3) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C24 C25 C26 C21 2.0(3) . . . . ?
C26 C21 C22 C23 -1.3(3) . . . . ?
C26 C21 C22 C27 -179.97(16) . . . . ?
C27 C22 C23 C24 179.79(16) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 S2 C21 C22 8.35(13) . . . . ?
C28 S2 C21 C26 -179.18(16) . . . . ?
C28 S2 C33 N3 -140.83(14) . . . . ?
C28 S2 C33 C34 40.49(17) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C32 C27 C28 S2 -175.99(13) . . . . ?
C32 C27 C28 C29 -0.4(3) . . . . ?
C33 S2 C21 C22 114.26(13) . . . . ?
C33 S2 C21 C26 -73.28(17) . . . . ?
C33 S2 C28 C27 -117.90(13) . . . . ?
C33 S2 C28 C29 66.59(17) . . . . ?
C33 C34 C35 C36 33.3(3) . . . . ?
C33 C34 C35 C40 -150.74(18) . . . . ?
C34 C35 C36 C37 175.50(18) . . . . ?
C34 C35 C40 C39 -176.55(19) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C35 1.0(4) . . . . ?
C40 C35 C36 C37 -0.4(3) . . . . ?
O3A S3A C41A F1A -54.3(3) . . . . ?
O3A S3A C41A F2A -172.5(3) . . . . ?
O3A S3A C41A F3A 65.0(3) . . . . ?
O4A S3A C41A F1A 65.4(3) . . . . ?
O4A S3A C41A F2A -52.7(3) . . . . ?
O4A S3A C41A F3A -175.3(3) . . . . ?
O5A S3A C41A F1A -173.2(2) . . . . ?
O5A S3A C41A F2A 68.7(3) . . . . ?
O5A S3A C41A F3A -53.9(3) . . . . ?
O3B S3B C41B F1B -52.3(17) . . . . ?
O3B S3B C41B F2B -173.3(16) . . . . ?
O3B S3B C41B F3B 67.9(15) . . . . ?
O4B S3B C41B F1B 59(2) . . . . ?
O4B S3B C41B F2B -62(2) . . . . ?
O4B S3B C41B F3B 179.0(17) . . . . ?
O5B S3B C41B F1B -170.2(16) . . . . ?
O5B S3B C41B F2B 68.7(18) . . . . ?
O5B S3B C41B F3B -50.0(17) . . . . ?
O6 S4 C42 F4 63.00(18) . . . . ?
O6 S4 C42 F5 -57.97(18) . . . . ?
O6 S4 C42 F6 -177.52(17) . . . . ?
O7 S4 C42 F4 -176.24(16) . . . . ?
O7 S4 C42 F5 62.80(18) . . . . ?
O7 S4 C42 F6 -56.8(2) . . . . ?
O8 S4 C42 F4 -56.46(18) . . . . ?
O8 S4 C42 F5 -177.42(16) . . . . ?
O8 S4 C42 F6 63.03(19) . . . . ?
C45 O9 C47 C48 179.2(3) . . . . ?
C47 O9 C45 C46 -175.2(3) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 169.6 36.0 '1.5 CH3CN'

####################################################################### 
# 
# 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_2209_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332874'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V132 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-01-24
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_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
 F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F3A-B1 \\sim F3B-B1
 with sigma of 0.02
 F4A-B1 \\sim F4B-B1
 with sigma of 0.02
3. Others
 Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C23 H25 B F4 O2 S'
_chemical_formula_moiety         'C23 H25 O2 S, B F4'
_chemical_formula_weight         452.30
_chemical_melting_point          ?
_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'
_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                   10.7059(7)
_cell_length_b                   16.8690(7)
_cell_length_c                   12.6192(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.941(2)
_cell_angle_gamma                90
_cell_volume                     2180.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      32.575
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'a mixture of dichloromethane and diethylether by solvent vapor diffusion method.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1276 before and 0.0291 after correction.
The Ratio of minimum to maximum transmission is 0.9362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.957
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            71540
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         32.591
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7837
_reflns_number_gt                7415
_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 BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0447P)²+0.6053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7837
_refine_ls_number_parameters     309
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
S1 S 0.34368(2) 0.29231(2) 0.27963(2) 0.01237(4) Uani 1 1 d . . . . .
O1 O 0.21890(6) 0.15326(4) 0.38334(5) 0.02269(12) Uani 1 1 d . . . . .
O2 O 0.35195(6) 0.19545(5) 0.54526(5) 0.03020(15) Uani 1 1 d . . . . .
C1 C 0.18219(6) 0.26482(4) 0.20476(5) 0.01431(11) Uani 1 1 d . . . . .
C2 C 0.09105(6) 0.31466(4) 0.23105(6) 0.01561(12) Uani 1 1 d . . . . .
C3 C 0.15099(6) 0.37126(4) 0.31911(5) 0.01452(11) Uani 1 1 d . . . . .
C4 C 0.28671(6) 0.36363(4) 0.35755(5) 0.01342(11) Uani 1 1 d . . . . .
C5 C 0.36571(7) 0.40904(4) 0.44252(6) 0.01647(12) Uani 1 1 d . . . . .
H5 H 0.457825 0.402457 0.466280 0.020 Uiso 1 1 calc R U . . .
C6 C 0.30391(8) 0.46475(4) 0.49144(6) 0.01962(13) Uani 1 1 d . . . . .
H6 H 0.354103 0.496210 0.551171 0.024 Uiso 1 1 calc R U . . .
C7 C 0.16853(8) 0.47467(5) 0.45326(6) 0.02080(13) Uani 1 1 d . . . . .
H7 H 0.128412 0.513720 0.486725 0.025 Uiso 1 1 calc R U . . .
C8 C 0.09104(7) 0.42877(4) 0.36743(6) 0.01866(13) Uani 1 1 d . . . . .
H8 H -0.000817 0.436382 0.342188 0.022 Uiso 1 1 calc R U . . .
C9 C -0.04092(7) 0.30468(5) 0.17417(7) 0.02259(14) Uani 1 1 d . . . . .
H9 H -0.105207 0.337988 0.189302 0.027 Uiso 1 1 calc R U . . .
C10 C -0.07655(7) 0.24507(6) 0.09494(7) 0.02590(16) Uani 1 1 d . . . . .
H10 H -0.166186 0.237856 0.055966 0.031 Uiso 1 1 calc R U . . .
C11 C 0.01648(8) 0.19561(5) 0.07141(6) 0.02282(14) Uani 1 1 d . . . . .
H11 H -0.010790 0.154881 0.017620 0.027 Uiso 1 1 calc R U . . .
C12 C 0.14876(7) 0.20531(5) 0.12590(6) 0.01814(13) Uani 1 1 d . . . . .
H12 H 0.213139 0.172621 0.109744 0.022 Uiso 1 1 calc R U . . .
C13 C 0.41079(6) 0.21693(4) 0.37919(5) 0.01270(11) Uani 1 1 d . . . . .
C14 C 0.51075(6) 0.16122(4) 0.35330(6) 0.01526(11) Uani 1 1 d . . . . .
C15 C 0.55626(6) 0.22705(4) 0.43565(5) 0.01539(11) Uani 1 1 d . . . . .
H15A H 0.600647 0.272810 0.413224 0.018 Uiso 1 1 calc R U . . .
H15B H 0.589701 0.212511 0.514911 0.018 Uiso 1 1 calc R U . . .
C16 C 0.51293(8) 0.07717(5) 0.39591(7) 0.02306(14) Uani 1 1 d . . . . .
H16A H 0.439730 0.046634 0.346842 0.028 Uiso 1 1 calc R U . . .
H16B H 0.502084 0.077742 0.471183 0.028 Uiso 1 1 calc R U . . .
C17 C 0.64287(9) 0.03764(5) 0.39921(9) 0.03164(19) Uani 1 1 d . . . . .
H17A H 0.714779 0.064378 0.455351 0.038 Uiso 1 1 calc R U . . .
H17B H 0.641053 -0.018538 0.421389 0.038 Uiso 1 1 calc R U . . .
C18 C 0.66850(9) 0.04188(6) 0.28662(9) 0.0327(2) Uani 1 1 d . . . . .
H18A H 0.754132 0.017400 0.291856 0.039 Uiso 1 1 calc R U . . .
H18B H 0.600401 0.011517 0.231659 0.039 Uiso 1 1 calc R U . . .
C19 C 0.66807(8) 0.12743(6) 0.24791(8) 0.02717(16) Uani 1 1 d . . . . .
H19A H 0.682366 0.128518 0.173868 0.033 Uiso 1 1 calc R U . . .
H19B H 0.740433 0.156821 0.299900 0.033 Uiso 1 1 calc R U . . .
C20 C 0.53805(7) 0.16795(5) 0.24195(6) 0.02180(14) Uani 1 1 d . . . . .
H20A H 0.542021 0.224523 0.222288 0.026 Uiso 1 1 calc R U . . .
H20B H 0.466623 0.142520 0.183810 0.026 Uiso 1 1 calc R U . . .
C21 C 0.32495(6) 0.18817(4) 0.44685(5) 0.01430(11) Uani 1 1 d . . . . .
C22 C 0.12482(8) 0.12370(5) 0.43731(7) 0.02400(15) Uani 1 1 d . . . . .
H22A H 0.068990 0.167490 0.449476 0.029 Uiso 1 1 calc R U . . .
H22B H 0.170653 0.099839 0.509906 0.029 Uiso 1 1 calc R U . . .
C23 C 0.04397(11) 0.06280(7) 0.36216(9) 0.0396(2) Uani 1 1 d . . . . .
H23A H -0.001963 0.087407 0.291137 0.059 Uiso 1 1 calc R U . . .
H23B H -0.019846 0.040692 0.396134 0.059 Uiso 1 1 calc R U . . .
H23C H 0.100587 0.020313 0.349831 0.059 Uiso 1 1 calc R U . . .
F1 F 0.58061(5) 0.40382(3) 0.31175(5) 0.02695(11) Uani 1 1 d . . . . .
F2A F 0.7768(5) 0.3379(4) 0.3537(5) 0.0374(9) Uani 0.59(2) 1 d D . P A 1
F2B F 0.7777(7) 0.3524(7) 0.3701(8) 0.0453(16) Uani 0.41(2) 1 d D . P A 2
F3A F 0.6640(5) 0.3659(3) 0.1758(3) 0.0360(6) Uani 0.59(2) 1 d D . P A 1
F3B F 0.6716(7) 0.3467(10) 0.1879(8) 0.0555(19) Uani 0.41(2) 1 d D . P A 2
F4A F 0.7607(4) 0.4643(2) 0.2907(3) 0.0335(6) Uani 0.59(2) 1 d D . P A 1
F4B F 0.7556(7) 0.4620(4) 0.2702(11) 0.0474(13) Uani 0.41(2) 1 d D . P A 2
B1 B 0.69561(8) 0.39220(5) 0.28291(7) 0.01827(14) Uani 1 1 d D . . . .


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
S1 C1 1.7733(7) . ?
S1 C4 1.7708(7) . ?
S1 C13 1.7848(7) . ?
O1 C21 1.3220(8) . ?
O1 C22 1.4583(9) . ?
O2 C21 1.1965(9) . ?
C1 C2 1.3991(9) . ?
C1 C12 1.3852(10) . ?
C2 C3 1.4639(10) . ?
C2 C9 1.3960(10) . ?
C3 C4 1.3973(9) . ?
C3 C8 1.3974(10) . ?
C4 C5 1.3868(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.3928(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.3977(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.3919(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3906(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.3960(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.3920(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.5294(9) . ?
C13 C15 1.5217(9) . ?
C13 C21 1.5054(9) . ?
C14 C15 1.5019(10) . ?
C14 C16 1.5141(11) . ?
C14 C20 1.5206(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.5322(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5253(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5233(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5328(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.4918(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F1 B1 1.3956(9) . ?
F2A B1 1.393(5) . ?
F2B B1 1.368(7) . ?
F3A B1 1.369(4) . ?
F3B B1 1.383(6) . ?
F4A B1 1.391(4) . ?
F4B B1 1.372(6) . ?

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 S1 C13 108.59(3) . . ?
C4 S1 C1 91.92(3) . . ?
C4 S1 C13 103.08(3) . . ?
C21 O1 C22 117.20(6) . . ?
C2 C1 S1 110.83(5) . . ?
C12 C1 S1 125.45(5) . . ?
C12 C1 C2 123.63(6) . . ?
C1 C2 C3 112.97(6) . . ?
C9 C2 C1 118.48(7) . . ?
C9 C2 C3 128.54(7) . . ?
C4 C3 C2 112.64(6) . . ?
C4 C3 C8 118.41(6) . . ?
C8 C3 C2 128.95(6) . . ?
C3 C4 S1 111.18(5) . . ?
C5 C4 S1 125.00(5) . . ?
C5 C4 C3 123.76(6) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.00(6) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.45(7) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.65(7) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.6 . . ?
C7 C8 C3 118.71(7) . . ?
C7 C8 H8 120.6 . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.77(7) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.46(7) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.72(7) . . ?
C12 C11 H11 119.6 . . ?
C1 C12 C11 116.92(7) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
C14 C13 S1 116.78(5) . . ?
C15 C13 S1 113.38(5) . . ?
C15 C13 C14 58.97(4) . . ?
C21 C13 S1 116.22(5) . . ?
C21 C13 C14 120.26(6) . . ?
C21 C13 C15 118.77(5) . . ?
C15 C14 C13 60.26(4) . . ?
C15 C14 C16 118.58(6) . . ?
C15 C14 C20 118.24(6) . . ?
C16 C14 C13 116.03(6) . . ?
C16 C14 C20 114.26(6) . . ?
C20 C14 C13 119.10(6) . . ?
C13 C15 H15A 117.7 . . ?
C13 C15 H15B 117.7 . . ?
C14 C15 C13 60.77(4) . . ?
C14 C15 H15A 117.7 . . ?
C14 C15 H15B 117.7 . . ?
H15A C15 H15B 114.8 . . ?
C14 C16 H16A 109.7 . . ?
C14 C16 H16B 109.7 . . ?
C14 C16 C17 109.70(7) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.26(8) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.01(7) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.86(7) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C14 C20 C19 109.73(7) . . ?
C14 C20 H20A 109.7 . . ?
C14 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O1 C21 C13 110.98(6) . . ?
O2 C21 O1 125.45(7) . . ?
O2 C21 C13 123.56(6) . . ?
O1 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
O1 C22 C23 106.88(7) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F2A B1 F1 110.98(19) . . ?
F2B B1 F1 105.5(4) . . ?
F2B B1 F3B 109.8(5) . . ?
F2B B1 F4B 107.6(5) . . ?
F3A B1 F1 108.7(2) . . ?
F3A B1 F2A 110.4(3) . . ?
F3A B1 F4A 109.2(2) . . ?
F3B B1 F1 110.4(3) . . ?
F4A B1 F1 108.69(19) . . ?
F4A B1 F2A 108.9(3) . . ?
F4B B1 F1 112.9(4) . . ?
F4B B1 F3B 110.5(4) . . ?

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 C1 C2 C3 -4.90(8) . . . . ?
S1 C1 C2 C9 175.93(6) . . . . ?
S1 C1 C12 C11 -176.39(6) . . . . ?
S1 C4 C5 C6 177.27(5) . . . . ?
S1 C13 C14 C15 102.42(5) . . . . ?
S1 C13 C14 C16 -148.06(6) . . . . ?
S1 C13 C14 C20 -5.38(8) . . . . ?
S1 C13 C15 C14 -108.23(5) . . . . ?
S1 C13 C21 O1 64.09(7) . . . . ?
S1 C13 C21 O2 -116.98(8) . . . . ?
C1 S1 C4 C3 -6.04(5) . . . . ?
C1 S1 C4 C5 176.71(6) . . . . ?
C1 S1 C13 C14 104.80(5) . . . . ?
C1 S1 C13 C15 170.55(5) . . . . ?
C1 S1 C13 C21 -46.58(6) . . . . ?
C1 C2 C3 C4 0.38(9) . . . . ?
C1 C2 C3 C8 -179.07(7) . . . . ?
C1 C2 C9 C10 0.85(12) . . . . ?
C2 C1 C12 C11 -0.30(11) . . . . ?
C2 C3 C4 S1 4.34(7) . . . . ?
C2 C3 C4 C5 -178.37(6) . . . . ?
C2 C3 C8 C7 177.99(7) . . . . ?
C2 C9 C10 C11 -0.10(13) . . . . ?
C3 C2 C9 C10 -178.17(8) . . . . ?
C3 C4 C5 C6 0.36(10) . . . . ?
C4 S1 C1 C2 6.23(5) . . . . ?
C4 S1 C1 C12 -177.25(7) . . . . ?
C4 S1 C13 C14 -158.63(5) . . . . ?
C4 S1 C13 C15 -92.89(5) . . . . ?
C4 S1 C13 C21 49.98(6) . . . . ?
C4 C3 C8 C7 -1.43(10) . . . . ?
C4 C5 C6 C7 -1.55(11) . . . . ?
C5 C6 C7 C8 1.27(12) . . . . ?
C6 C7 C8 C3 0.28(11) . . . . ?
C8 C3 C4 S1 -176.14(5) . . . . ?
C8 C3 C4 C5 1.14(10) . . . . ?
C9 C2 C3 C4 179.45(7) . . . . ?
C9 C2 C3 C8 0.00(13) . . . . ?
C9 C10 C11 C12 -0.90(14) . . . . ?
C10 C11 C12 C1 1.08(12) . . . . ?
C12 C1 C2 C3 178.50(6) . . . . ?
C12 C1 C2 C9 -0.67(11) . . . . ?
C13 S1 C1 C2 110.71(5) . . . . ?
C13 S1 C1 C12 -72.77(7) . . . . ?
C13 S1 C4 C3 -115.62(5) . . . . ?
C13 S1 C4 C5 67.13(6) . . . . ?
C13 C14 C16 C17 -161.01(7) . . . . ?
C13 C14 C20 C19 161.80(7) . . . . ?
C14 C13 C21 O1 -86.24(7) . . . . ?
C14 C13 C21 O2 92.69(9) . . . . ?
C14 C16 C17 C18 -54.58(10) . . . . ?
C15 C13 C14 C16 109.52(7) . . . . ?
C15 C13 C14 C20 -107.80(7) . . . . ?
C15 C13 C21 O1 -155.11(6) . . . . ?
C15 C13 C21 O2 23.82(11) . . . . ?
C15 C14 C16 C17 -92.28(8) . . . . ?
C15 C14 C20 C19 92.02(8) . . . . ?
C16 C14 C15 C13 -105.33(7) . . . . ?
C16 C14 C20 C19 -54.89(9) . . . . ?
C16 C17 C18 C19 57.39(10) . . . . ?
C17 C18 C19 C20 -57.53(10) . . . . ?
C18 C19 C20 C14 55.05(9) . . . . ?
C20 C14 C15 C13 109.20(7) . . . . ?
C20 C14 C16 C17 54.51(9) . . . . ?
C21 O1 C22 C23 -159.29(8) . . . . ?
C21 C13 C14 C15 -107.42(7) . . . . ?
C21 C13 C14 C16 2.10(9) . . . . ?
C21 C13 C14 C20 144.79(7) . . . . ?
C21 C13 C15 C14 109.92(7) . . . . ?
C22 O1 C21 O2 2.32(12) . . . . ?
C22 O1 C21 C13 -178.77(6) . . . . ?

####################################################################### 
# 
# 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_2131_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332873'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V125 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-10-26
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H23 B F7 N S'
_chemical_formula_moiety         'C28 H20 F3 S, B F4, C2 H3 N'
_chemical_formula_weight         573.36
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   9.7055(6)
_cell_length_b                   11.9141(9)
_cell_length_c                   12.9664(10)
_cell_angle_alpha                79.460(2)
_cell_angle_beta                 68.373(2)
_cell_angle_gamma                70.766(2)
_cell_volume                     1312.75(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.395
_cell_measurement_theta_max      30.582
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethyl ether by vapor diffusion method.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8188.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.971
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            76784
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8052
_reflns_number_gt                7409
_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 BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0562P)²+0.7126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8052
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 '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'

_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_
_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
S1 S 0.46950(3) 0.57913(2) 0.20187(2) 0.01507(7) Uani 1 1 d . . . . .
F1 F 0.22020(10) 0.52814(7) 0.51992(6) 0.02600(16) Uani 1 1 d . . . . .
F2 F 0.40174(9) 0.40475(6) 0.40570(7) 0.02601(16) Uani 1 1 d . . . . .
F3 F 0.18106(9) 0.48471(7) 0.38078(6) 0.02441(15) Uani 1 1 d . . . . .
C1 C 0.40150(13) 0.48790(10) 0.14897(9) 0.01683(19) Uani 1 1 d . . . . .
C2 C 0.26694(14) 0.52440(11) 0.12193(10) 0.0201(2) Uani 1 1 d . . . . .
H2 H 0.197514 0.602125 0.135058 0.024 Uiso 1 1 calc R U . . .
C3 C 0.23794(15) 0.44195(12) 0.07456(10) 0.0232(2) Uani 1 1 d . . . . .
H3 H 0.146319 0.462941 0.055845 0.028 Uiso 1 1 calc R U . . .
C4 C 0.34289(16) 0.32889(12) 0.05459(10) 0.0244(2) Uani 1 1 d . . . . .
H4 H 0.321344 0.273796 0.022486 0.029 Uiso 1 1 calc R U . . .
C5 C 0.47850(15) 0.29512(11) 0.08072(10) 0.0223(2) Uani 1 1 d . . . . .
H5 H 0.549335 0.218167 0.065708 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50935(13) 0.37546(10) 0.12920(9) 0.0176(2) Uani 1 1 d . . . . .
C7 C 0.64419(13) 0.36051(10) 0.16160(9) 0.0180(2) Uani 1 1 d . . . . .
C8 C 0.63581(13) 0.46053(10) 0.20828(9) 0.01697(19) Uani 1 1 d . . . . .
C9 C 0.74976(14) 0.46798(11) 0.24489(10) 0.0207(2) Uani 1 1 d . . . . .
H9 H 0.741125 0.537817 0.275146 0.025 Uiso 1 1 calc R U . . .
C10 C 0.87775(14) 0.36773(12) 0.23506(11) 0.0252(2) Uani 1 1 d . . . . .
H10 H 0.956705 0.367475 0.261869 0.030 Uiso 1 1 calc R U . . .
C11 C 0.89097(15) 0.26809(12) 0.18640(11) 0.0272(3) Uani 1 1 d . . . . .
H11 H 0.980638 0.201811 0.178489 0.033 Uiso 1 1 calc R U . . .
C12 C 0.77600(15) 0.26340(11) 0.14913(10) 0.0238(2) Uani 1 1 d . . . . .
H12 H 0.787079 0.194961 0.115619 0.029 Uiso 1 1 calc R U . . .
C13 C 0.28564(14) 0.50615(10) 0.41243(9) 0.0195(2) Uani 1 1 d . . . . .
C14 C 0.34502(12) 0.60760(9) 0.34233(9) 0.01567(18) Uani 1 1 d . . . . .
C15 C 0.25262(12) 0.74027(9) 0.35925(9) 0.01502(18) Uani 1 1 d . . . . .
C16 C 0.09593(13) 0.77123(9) 0.44872(9) 0.01625(19) Uani 1 1 d . . . . .
C17 C 0.07550(13) 0.83925(10) 0.53286(9) 0.0191(2) Uani 1 1 d . . . . .
H17 H 0.161091 0.858717 0.536156 0.023 Uiso 1 1 calc R U . . .
C18 C -0.07012(15) 0.87879(11) 0.61217(10) 0.0236(2) Uani 1 1 d . . . . .
H18 H -0.083756 0.925344 0.669251 0.028 Uiso 1 1 calc R U . . .
C19 C -0.19527(15) 0.85003(11) 0.60762(11) 0.0260(2) Uani 1 1 d . . . . .
H19 H -0.294426 0.876536 0.661858 0.031 Uiso 1 1 calc R U . . .
C20 C -0.17533(14) 0.78239(11) 0.52359(11) 0.0247(2) Uani 1 1 d . . . . .
H20 H -0.261087 0.763022 0.520458 0.030 Uiso 1 1 calc R U . . .
C21 C -0.03028(14) 0.74304(10) 0.44418(10) 0.0208(2) Uani 1 1 d . . . . .
H21 H -0.017135 0.696992 0.386878 0.025 Uiso 1 1 calc R U . . .
C22 C 0.39374(13) 0.68670(10) 0.39384(9) 0.0180(2) Uani 1 1 d . . . . .
H22A H 0.377903 0.672587 0.474509 0.022 Uiso 1 1 calc R U . . .
H22B H 0.487912 0.710960 0.348552 0.022 Uiso 1 1 calc R U . . .
C23 C 0.26240(12) 0.82739(9) 0.25761(9) 0.01547(18) Uani 1 1 d . . . . .
C24 C 0.36376(13) 0.89691(10) 0.22731(10) 0.0191(2) Uani 1 1 d . . . . .
H24 H 0.431438 0.886392 0.267999 0.023 Uiso 1 1 calc R U . . .
C25 C 0.36631(14) 0.98178(11) 0.13762(11) 0.0234(2) Uani 1 1 d . . . . .
H25 H 0.436690 1.028098 0.117073 0.028 Uiso 1 1 calc R U . . .
C26 C 0.26713(15) 0.99934(11) 0.07800(10) 0.0240(2) Uani 1 1 d . . . . .
H26 H 0.268935 1.057681 0.017194 0.029 Uiso 1 1 calc R U . . .
C27 C 0.16490(14) 0.93064(11) 0.10815(10) 0.0223(2) Uani 1 1 d . . . . .
H27 H 0.096581 0.942166 0.067754 0.027 Uiso 1 1 calc R U . . .
C28 C 0.16241(13) 0.84500(10) 0.19738(10) 0.0189(2) Uani 1 1 d . . . . .
H28 H 0.092510 0.798341 0.217410 0.023 Uiso 1 1 calc R U . . .
F4 F 0.69671(10) 0.75174(10) 0.17477(9) 0.0424(2) Uani 1 1 d . . . . .
F5 F 0.92603(11) 0.65148(9) 0.05885(8) 0.0392(2) Uani 1 1 d . . . . .
F6 F 0.90739(11) 0.68272(9) 0.23151(8) 0.0348(2) Uani 1 1 d . . . . .
F7 F 0.89368(14) 0.83790(9) 0.10082(9) 0.0453(3) Uani 1 1 d . . . . .
B1 B 0.85594(17) 0.73167(14) 0.14145(12) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.56760(19) 1.13421(15) 0.46516(17) 0.0518(4) Uani 1 1 d . . . . .
C29 C 0.62215(19) 1.06740(15) 0.39756(16) 0.0396(4) Uani 1 1 d . . . . .
C30 C 0.6920(2) 0.98459(17) 0.31116(18) 0.0488(4) Uani 1 1 d . . . . .
H30A H 0.652208 1.018572 0.249419 0.073 Uiso 1 1 calc R U . . .
H30B H 0.666598 0.909475 0.341155 0.073 Uiso 1 1 calc R U . . .
H30C H 0.804569 0.969615 0.284362 0.073 Uiso 1 1 calc R U . . .


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
S1 C1 1.7796(11) . ?
S1 C8 1.7782(11) . ?
S1 C14 1.7960(11) . ?
F1 C13 1.3364(13) . ?
F2 C13 1.3439(13) . ?
F3 C13 1.3342(14) . ?
C1 C2 1.3875(15) . ?
C1 C6 1.3999(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3971(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3958(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3925(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3959(15) . ?
C6 C7 1.4647(16) . ?
C7 C8 1.3989(15) . ?
C7 C12 1.3936(16) . ?
C8 C9 1.3869(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3954(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3894(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.5133(15) . ?
C14 C15 1.5488(15) . ?
C14 C22 1.5214(15) . ?
C15 C16 1.5103(15) . ?
C15 C22 1.5023(15) . ?
C15 C23 1.5151(15) . ?
C16 C17 1.3944(15) . ?
C16 C21 1.3958(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3944(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3895(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3918(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3911(17) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.3932(15) . ?
C23 C28 1.4001(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.3930(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3873(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3927(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3943(16) . ?
C28 H28 0.9500 . ?
F4 B1 1.3907(16) . ?
F5 B1 1.3899(17) . ?
F6 B1 1.3936(16) . ?
F7 B1 1.3902(18) . ?
N1 C29 1.148(2) . ?
C29 C30 1.446(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 S1 C14 108.30(5) . . ?
C8 S1 C1 92.26(5) . . ?
C8 S1 C14 107.39(5) . . ?
C2 C1 S1 125.49(9) . . ?
C2 C1 C6 123.77(10) . . ?
C6 C1 S1 110.54(8) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.14(11) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.34(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.41(11) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.35(11) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 113.14(10) . . ?
C5 C6 C1 117.98(11) . . ?
C5 C6 C7 128.87(11) . . ?
C8 C7 C6 113.14(10) . . ?
C12 C7 C6 128.66(11) . . ?
C12 C7 C8 118.18(11) . . ?
C7 C8 S1 110.58(8) . . ?
C9 C8 S1 125.34(9) . . ?
C9 C8 C7 123.85(10) . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.65(11) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.71(12) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.49(11) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.05(11) . . ?
C11 C12 H12 120.5 . . ?
F1 C13 F2 106.72(9) . . ?
F1 C13 C14 111.65(9) . . ?
F2 C13 C14 110.94(9) . . ?
F3 C13 F1 107.58(10) . . ?
F3 C13 F2 107.30(9) . . ?
F3 C13 C14 112.38(9) . . ?
C13 C14 S1 116.69(8) . . ?
C13 C14 C15 122.81(9) . . ?
C13 C14 C22 119.85(9) . . ?
C15 C14 S1 113.98(7) . . ?
C22 C14 S1 111.87(8) . . ?
C22 C14 C15 58.58(7) . . ?
C16 C15 C14 119.29(9) . . ?
C16 C15 C23 112.84(9) . . ?
C22 C15 C14 59.80(7) . . ?
C22 C15 C16 118.50(9) . . ?
C22 C15 C23 118.49(9) . . ?
C23 C15 C14 118.32(9) . . ?
C17 C16 C15 117.90(10) . . ?
C17 C16 C21 119.64(10) . . ?
C21 C16 C15 122.23(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.23(11) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.92(11) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.99(11) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.24(12) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.99(11) . . ?
C20 C21 H21 120.0 . . ?
C14 C22 H22A 117.6 . . ?
C14 C22 H22B 117.6 . . ?
C15 C22 C14 61.62(7) . . ?
C15 C22 H22A 117.6 . . ?
C15 C22 H22B 117.6 . . ?
H22A C22 H22B 114.7 . . ?
C24 C23 C15 120.38(10) . . ?
C24 C23 C28 119.04(10) . . ?
C28 C23 C15 120.44(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.30(11) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.67(11) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.37(11) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.26(11) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.35(11) . . ?
C27 C28 H28 119.8 . . ?
F4 B1 F6 109.63(12) . . ?
F5 B1 F4 108.29(11) . . ?
F5 B1 F6 109.16(12) . . ?
F5 B1 F7 109.97(12) . . ?
F7 B1 F4 110.31(12) . . ?
F7 B1 F6 109.46(11) . . ?
N1 C29 C30 179.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 175.90(9) . . . . ?
S1 C1 C6 C5 -175.98(9) . . . . ?
S1 C1 C6 C7 2.71(12) . . . . ?
S1 C8 C9 C10 -174.91(9) . . . . ?
S1 C14 C15 C16 150.25(8) . . . . ?
S1 C14 C15 C22 -101.89(9) . . . . ?
S1 C14 C15 C23 6.37(12) . . . . ?
S1 C14 C22 C15 105.54(8) . . . . ?
F1 C13 C14 S1 167.83(8) . . . . ?
F1 C13 C14 C15 -42.27(14) . . . . ?
F1 C13 C14 C22 27.55(14) . . . . ?
F2 C13 C14 S1 48.93(12) . . . . ?
F2 C13 C14 C15 -161.16(9) . . . . ?
F2 C13 C14 C22 -91.35(12) . . . . ?
F3 C13 C14 S1 -71.19(11) . . . . ?
F3 C13 C14 C15 78.72(13) . . . . ?
F3 C13 C14 C22 148.53(10) . . . . ?
C1 S1 C8 C7 5.56(9) . . . . ?
C1 S1 C8 C9 -179.85(11) . . . . ?
C1 S1 C14 C13 37.38(10) . . . . ?
C1 S1 C14 C15 -115.15(8) . . . . ?
C1 S1 C14 C22 -179.29(7) . . . . ?
C1 C2 C3 C4 -0.95(18) . . . . ?
C1 C6 C7 C8 1.53(14) . . . . ?
C1 C6 C7 C12 -176.70(12) . . . . ?
C2 C1 C6 C5 -0.81(17) . . . . ?
C2 C1 C6 C7 177.88(11) . . . . ?
C2 C3 C4 C5 -0.14(19) . . . . ?
C3 C4 C5 C6 0.81(19) . . . . ?
C4 C5 C6 C1 -0.34(17) . . . . ?
C4 C5 C6 C7 -178.80(11) . . . . ?
C5 C6 C7 C8 -179.96(11) . . . . ?
C5 C6 C7 C12 1.8(2) . . . . ?
C6 C1 C2 C3 1.45(17) . . . . ?
C6 C7 C8 S1 -5.03(12) . . . . ?
C6 C7 C8 C9 -179.71(11) . . . . ?
C6 C7 C12 C11 -179.87(12) . . . . ?
C7 C8 C9 C10 -1.01(18) . . . . ?
C8 S1 C1 C2 -179.77(11) . . . . ?
C8 S1 C1 C6 -4.70(9) . . . . ?
C8 S1 C14 C13 -61.07(9) . . . . ?
C8 S1 C14 C15 146.39(8) . . . . ?
C8 S1 C14 C22 82.26(8) . . . . ?
C8 C7 C12 C11 1.98(18) . . . . ?
C8 C9 C10 C11 2.59(18) . . . . ?
C9 C10 C11 C12 -1.9(2) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C12 C7 C8 S1 173.41(9) . . . . ?
C12 C7 C8 C9 -1.27(17) . . . . ?
C13 C14 C15 C16 -0.39(15) . . . . ?
C13 C14 C15 C22 107.47(11) . . . . ?
C13 C14 C15 C23 -144.27(10) . . . . ?
C13 C14 C22 C15 -112.43(11) . . . . ?
C14 S1 C1 C2 71.08(11) . . . . ?
C14 S1 C1 C6 -113.86(8) . . . . ?
C14 S1 C8 C7 115.54(8) . . . . ?
C14 S1 C8 C9 -69.87(11) . . . . ?
C14 C15 C16 C17 120.01(11) . . . . ?
C14 C15 C16 C21 -65.64(14) . . . . ?
C14 C15 C23 C24 -97.71(12) . . . . ?
C14 C15 C23 C28 86.67(13) . . . . ?
C15 C16 C17 C18 174.60(10) . . . . ?
C15 C16 C21 C20 -174.50(11) . . . . ?
C15 C23 C24 C25 -176.33(10) . . . . ?
C15 C23 C28 C27 175.91(10) . . . . ?
C16 C15 C22 C14 109.15(10) . . . . ?
C16 C15 C23 C24 116.20(11) . . . . ?
C16 C15 C23 C28 -59.43(13) . . . . ?
C16 C17 C18 C19 0.21(18) . . . . ?
C17 C16 C21 C20 -0.25(17) . . . . ?
C17 C18 C19 C20 -0.36(19) . . . . ?
C18 C19 C20 C21 0.21(19) . . . . ?
C19 C20 C21 C16 0.10(19) . . . . ?
C21 C16 C17 C18 0.10(17) . . . . ?
C22 C14 C15 C16 -107.85(11) . . . . ?
C22 C14 C15 C23 108.26(11) . . . . ?
C22 C15 C16 C17 50.60(14) . . . . ?
C22 C15 C16 C21 -135.05(11) . . . . ?
C22 C15 C23 C24 -28.67(14) . . . . ?
C22 C15 C23 C28 155.71(10) . . . . ?
C23 C15 C16 C17 -94.26(12) . . . . ?
C23 C15 C16 C21 80.09(13) . . . . ?
C23 C15 C22 C14 -107.97(10) . . . . ?
C23 C24 C25 C26 0.73(17) . . . . ?
C24 C23 C28 C27 0.23(16) . . . . ?
C24 C25 C26 C27 -0.39(18) . . . . ?
C25 C26 C27 C28 -0.03(18) . . . . ?
C26 C27 C28 C23 0.11(17) . . . . ?
C28 C23 C24 C25 -0.64(16) . . . . ?

####################################################################### 
# 
# 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_1943_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332869'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_mo_1943_cg_0m       
;
PROBLEM: Short Inter D...A Contact  S1       ..O2       .       2.84 Ang.
RESPONSE: Genuine short chalcogenic contacts to the triflate anion.
;
# Added during the CSD deposition process: Wednesday 14 February 2024 10:13 AM
# end Validation Reply Form

loop_
_audit_author_email
tun-hui.wu@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-03-24
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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:
 C23(H23A,H23B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C24 H19 Cl4 F3 N2 O4 S2'
_chemical_formula_moiety         '2(C H2 Cl2), C22 H15 F3 N2 O4 S2'
_chemical_formula_weight         662.33
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   11.2625(15)
_cell_length_b                   11.5958(16)
_cell_length_c                   12.8133(18)
_cell_angle_alpha                108.624(4)
_cell_angle_beta                 94.050(4)
_cell_angle_gamma                114.412(4)
_cell_volume                     1403.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      27.954
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a solution of dichloromethane in fridge (-20 deg). The crystals rapidly start to fall apart when taken from mother liquor, most likely due to loss of dichloromethane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.268
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2838
_exptl_absorpt_correction_T_max  0.4143
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1368 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.6850.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            56271
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6707
_reflns_number_gt                6123
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0647P)²+1.1574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6707
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
Cl1 Cl 0.18720(6) 0.63418(7) 0.64980(5) 0.04413(15) Uani 1 1 d . . . . .
Cl2 Cl 0.39205(5) 0.56325(5) 0.56244(4) 0.03419(12) Uani 1 1 d . . . . .
C23 C 0.2969(2) 0.5645(2) 0.66673(17) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.243854 0.469488 0.661826 0.032 Uiso 1 1 calc R U . . .
H23B H 0.358488 0.619119 0.742821 0.032 Uiso 1 1 calc R U . . .
Cl3 Cl 0.17089(5) 0.47683(6) 0.89306(4) 0.03720(13) Uani 1 1 d . . . . .
Cl4 Cl 0.45522(6) 0.64669(6) 1.00571(5) 0.04082(14) Uani 1 1 d . . . . .
C24 C 0.31892(19) 0.4804(2) 0.95411(16) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.303252 0.448183 1.017110 0.032 Uiso 1 1 calc R U . . .
H24B H 0.341157 0.416915 0.896516 0.032 Uiso 1 1 calc R U . . .
S1 S 0.28142(4) 0.09921(4) 0.55151(3) 0.01709(10) Uani 1 1 d . . . . .
O1 O 0.40265(13) 0.39172(13) 0.72346(10) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.53200(14) 0.19643(15) 0.54346(12) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.60612(16) 0.17220(16) 0.49977(13) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.17095(16) 0.16946(17) 0.52991(14) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.09385(17) 0.16832(17) 0.61131(14) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.13038(17) 0.12203(17) 0.69665(14) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.07701(18) 0.11091(19) 0.79027(15) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.005985 0.133137 0.804990 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1305(2) 0.0664(2) 0.86149(16) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.096001 0.059795 0.926041 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2341(2) 0.0312(2) 0.84033(16) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.268327 0.000937 0.890358 0.033 Uiso 1 1 calc R U . . .
C7 C 0.28706(18) 0.04010(19) 0.74674(15) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.356306 0.015440 0.730518 0.028 Uiso 1 1 calc R U . . .
C8 C 0.23376(17) 0.08677(17) 0.67838(14) 0.0195(3) Uani 1 1 d . . . . .
C9 C -0.00463(17) 0.21080(18) 0.60337(15) 0.0221(3) Uani 1 1 d . . . . .
H9 H -0.059541 0.209989 0.656380 0.026 Uiso 1 1 calc R U . . .
C10 C -0.02088(18) 0.2544(2) 0.51621(16) 0.0247(4) Uani 1 1 d . . . . .
H10 H -0.087130 0.284230 0.510593 0.030 Uiso 1 1 calc R U . . .
C11 C 0.05819(19) 0.2553(2) 0.43709(15) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.045408 0.286175 0.378940 0.030 Uiso 1 1 calc R U . . .
C12 C 0.15559(18) 0.21137(18) 0.44226(14) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.209028 0.210228 0.388165 0.026 Uiso 1 1 calc R U . . .
C13 C 0.44612(16) 0.22964(17) 0.59726(14) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.48942(17) 0.36293(17) 0.68942(14) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.63521(17) 0.45655(17) 0.73850(14) 0.0190(3) Uani 1 1 d . . . . .
C16 C 0.72343(18) 0.40712(18) 0.76357(14) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.692979 0.311278 0.741163 0.025 Uiso 1 1 calc R U . . .
C17 C 0.85539(18) 0.49874(19) 0.82123(15) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.914614 0.464851 0.838875 0.029 Uiso 1 1 calc R U . . .
C18 C 0.90294(18) 0.64035(19) 0.85393(15) 0.0236(3) Uani 1 1 d . . . . .
C19 C 0.81434(19) 0.68768(18) 0.82601(15) 0.0236(3) Uani 1 1 d . . . . .
H19 H 0.845937 0.783255 0.845360 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68106(18) 0.59781(18) 0.77056(15) 0.0224(3) Uani 1 1 d . . . . .
H20 H 0.621406 0.631939 0.754491 0.027 Uiso 1 1 calc R U . . .
C21 C 1.04526(19) 0.7383(2) 0.92074(18) 0.0300(4) Uani 1 1 d . . . . .
H21A H 1.065535 0.713202 0.983437 0.045 Uiso 1 1 calc R U . . .
H21B H 1.055850 0.831889 0.951035 0.045 Uiso 1 1 calc R U . . .
H21C H 1.106906 0.733420 0.871173 0.045 Uiso 1 1 calc R U . . .
S2 S 0.33009(4) -0.03478(4) 0.25969(3) 0.01920(10) Uani 1 1 d . . . . .
F1 F 0.31256(17) 0.06082(16) 0.10313(11) 0.0453(3) Uani 1 1 d . . . . .
F2 F 0.51480(14) 0.11238(14) 0.17771(12) 0.0434(3) Uani 1 1 d . . . . .
F3 F 0.38173(15) -0.09143(14) 0.05749(10) 0.0417(3) Uani 1 1 d . . . . .
O2 O 0.33003(16) 0.08855(15) 0.33507(11) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.43072(13) -0.06492(13) 0.30387(11) 0.0246(3) Uani 1 1 d . . . . .
O4 O 0.20008(13) -0.15147(15) 0.20648(12) 0.0299(3) Uani 1 1 d . . . . .
C22 C 0.3880(2) 0.0135(2) 0.14315(15) 0.0271(4) Uani 1 1 d . . . . .


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
Cl1 C23 1.7680(19) . ?
Cl2 C23 1.771(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl3 C24 1.7698(19) . ?
Cl4 C24 1.763(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
S1 N2 3.7460(17) 2_656 ?
S1 C1 1.7948(17) . ?
S1 C8 1.7777(17) . ?
S1 C13 1.7416(17) . ?
S1 O2 2.8387(14) . ?
S1 O3 3.8459(14) 2_656 ?
O1 C14 1.222(2) . ?
N1 N2 1.117(2) . ?
N1 C13 1.339(2) . ?
C1 C2 1.403(2) . ?
C1 C12 1.385(2) . ?
C2 C3 1.465(2) . ?
C2 C9 1.397(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.396(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.467(2) . ?
C14 C15 1.488(2) . ?
C15 C16 1.401(2) . ?
C15 C20 1.400(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.397(3) . ?
C18 C21 1.507(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S2 O2 1.4481(13) . ?
S2 O3 1.4457(13) . ?
S2 O4 1.4394(14) . ?
S2 C22 1.8273(19) . ?
F1 C22 1.338(2) . ?
F2 C22 1.335(2) . ?
F3 C22 1.325(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C23 Cl2 111.87(10) . . ?
Cl1 C23 H23A 109.2 . . ?
Cl1 C23 H23B 109.2 . . ?
Cl2 C23 H23A 109.2 . . ?
Cl2 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
Cl3 C24 H24A 109.3 . . ?
Cl3 C24 H24B 109.3 . . ?
Cl4 C24 Cl3 111.57(11) . . ?
Cl4 C24 H24A 109.3 . . ?
Cl4 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N2 S1 O3 44.20(3) 2_656 2_656 ?
C1 S1 N2 156.01(6) . 2_656 ?
C1 S1 O2 87.58(6) . . ?
C1 S1 O3 159.31(6) . 2_656 ?
C8 S1 N2 94.16(6) . 2_656 ?
C8 S1 C1 91.73(8) . . ?
C8 S1 O2 173.18(7) . . ?
C8 S1 O3 77.97(6) . 2_656 ?
C13 S1 N2 92.06(6) . 2_656 ?
C13 S1 C1 108.97(8) . . ?
C13 S1 C8 104.28(8) . . ?
C13 S1 O2 82.34(6) . . ?
C13 S1 O3 57.70(6) . 2_656 ?
O2 S1 N2 83.84(4) . 2_656 ?
O2 S1 O3 104.73(4) . 2_656 ?
N2 N1 C13 178.19(18) . . ?
C2 C1 S1 110.17(12) . . ?
C12 C1 S1 126.06(13) . . ?
C12 C1 C2 123.65(15) . . ?
C1 C2 C3 113.51(15) . . ?
C9 C2 C1 118.40(16) . . ?
C9 C2 C3 128.09(16) . . ?
C4 C3 C2 128.84(16) . . ?
C8 C3 C2 112.71(15) . . ?
C8 C3 C4 118.45(16) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.37(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.71(17) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.54(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.63(17) . . ?
C8 C7 H7 121.7 . . ?
C3 C8 S1 111.49(13) . . ?
C7 C8 S1 124.13(13) . . ?
C7 C8 C3 124.28(16) . . ?
C2 C9 H9 120.6 . . ?
C10 C9 C2 118.80(16) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.35(16) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.87(16) . . ?
C12 C11 H11 119.6 . . ?
C1 C12 C11 116.92(16) . . ?
C1 C12 H12 121.5 . . ?
C11 C12 H12 121.5 . . ?
N1 C13 S1 114.14(12) . . ?
N1 C13 C14 122.31(15) . . ?
C14 C13 S1 123.51(12) . . ?
O1 C14 C13 117.83(15) . . ?
O1 C14 C15 122.66(15) . . ?
C13 C14 C15 119.51(14) . . ?
C16 C15 C14 121.10(15) . . ?
C20 C15 C14 118.66(15) . . ?
C20 C15 C16 119.90(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.69(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.17(17) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C21 120.20(17) . . ?
C19 C18 C17 118.38(17) . . ?
C19 C18 C21 121.39(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.32(17) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.51(16) . . ?
C19 C20 H20 120.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 S2 C22 102.27(9) . . ?
O3 S2 O2 114.01(8) . . ?
O3 S2 C22 104.12(9) . . ?
O4 S2 O2 115.54(9) . . ?
O4 S2 O3 114.67(8) . . ?
O4 S2 C22 104.04(9) . . ?
S2 O2 S1 117.72(8) . . ?
F1 C22 S2 110.46(14) . . ?
F2 C22 S2 110.91(13) . . ?
F2 C22 F1 107.76(17) . . ?
F3 C22 S2 112.19(13) . . ?
F3 C22 F1 107.44(16) . . ?
F3 C22 F2 107.91(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 4.76(18) . . . . ?
S1 C1 C2 C9 -175.79(13) . . . . ?
S1 C1 C12 C11 176.15(14) . . . . ?
S1 C13 C14 O1 -11.9(2) . . . . ?
S1 C13 C14 C15 167.42(12) . . . . ?
O1 C14 C15 C16 135.25(17) . . . . ?
O1 C14 C15 C20 -38.1(2) . . . . ?
N1 C13 C14 O1 170.40(15) . . . . ?
N1 C13 C14 C15 -10.3(2) . . . . ?
N2 S1 C1 C2 98.54(17) 2_656 . . . ?
N2 S1 C1 C12 -77.6(2) 2_656 . . . ?
N2 S1 C8 C3 -151.35(12) 2_656 . . . ?
N2 S1 C8 C7 25.06(16) 2_656 . . . ?
N2 S1 C13 N1 34.76(12) 2_656 . . . ?
N2 S1 C13 C14 -143.08(14) 2_656 . . . ?
C1 S1 C8 C3 5.38(14) . . . . ?
C1 S1 C8 C7 -178.21(16) . . . . ?
C1 S1 C13 N1 -133.49(13) . . . . ?
C1 S1 C13 C14 48.66(16) . . . . ?
C1 C2 C3 C4 178.59(18) . . . . ?
C1 C2 C3 C8 -0.8(2) . . . . ?
C1 C2 C9 C10 -1.0(3) . . . . ?
C2 C1 C12 C11 0.5(3) . . . . ?
C2 C3 C4 C5 -178.72(18) . . . . ?
C2 C3 C8 S1 -3.66(19) . . . . ?
C2 C3 C8 C7 179.94(16) . . . . ?
C2 C9 C10 C11 0.5(3) . . . . ?
C3 C2 C9 C10 178.40(17) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C3 C8 S1 176.90(13) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 S1 -177.21(14) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C8 S1 C1 C2 -5.74(13) . . . . ?
C8 S1 C1 C12 178.11(16) . . . . ?
C8 S1 C13 N1 129.59(13) . . . . ?
C8 S1 C13 C14 -48.26(16) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
C9 C2 C3 C4 -0.8(3) . . . . ?
C9 C2 C3 C8 179.84(17) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C1 -1.0(3) . . . . ?
C12 C1 C2 C3 -178.98(16) . . . . ?
C12 C1 C2 C9 0.5(3) . . . . ?
C13 S1 C1 C2 -111.48(13) . . . . ?
C13 S1 C1 C12 72.37(17) . . . . ?
C13 S1 C8 C3 115.46(13) . . . . ?
C13 S1 C8 C7 -68.14(17) . . . . ?
C13 C14 C15 C16 -44.1(2) . . . . ?
C13 C14 C15 C20 142.62(16) . . . . ?
C14 C15 C16 C17 -172.49(16) . . . . ?
C14 C15 C20 C19 174.08(15) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C16 C17 C18 C21 177.49(17) . . . . ?
C17 C18 C19 C20 2.1(3) . . . . ?
C18 C19 C20 C15 -2.1(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C21 C18 C19 C20 -176.00(17) . . . . ?
O2 S1 C1 C2 167.47(12) . . . . ?
O2 S1 C1 C12 -8.68(16) . . . . ?
O2 S1 C13 N1 -48.73(12) . . . . ?
O2 S1 C13 C14 133.42(14) . . . . ?
O2 S2 C22 F1 -53.34(16) . . . . ?
O2 S2 C22 F2 66.07(15) . . . . ?
O2 S2 C22 F3 -173.18(14) . . . . ?
O3 S1 C1 C2 -65.1(2) 2_656 . . . ?
O3 S1 C1 C12 118.78(18) 2_656 . . . ?
O3 S1 C8 C3 167.28(13) 2_656 . . . ?
O3 S1 C8 C7 -16.31(15) 2_656 . . . ?
O3 S1 C13 N1 64.13(12) 2_656 . . . ?
O3 S1 C13 C14 -113.72(15) 2_656 . . . ?
O3 S2 O2 S1 -60.51(11) . . . . ?
O3 S2 C22 F1 -172.29(13) . . . . ?
O3 S2 C22 F2 -52.88(15) . . . . ?
O3 S2 C22 F3 67.87(16) . . . . ?
O4 S2 O2 S1 75.48(10) . . . . ?
O4 S2 C22 F1 67.28(15) . . . . ?
O4 S2 C22 F2 -173.31(14) . . . . ?
O4 S2 C22 F3 -52.56(16) . . . . ?
C22 S2 O2 S1 -172.24(9) . . . . ?

####################################################################### 
# 
# 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_1939_cg_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2332876'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
tun-hui.wu@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-03-22
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.800(4)
 0.200(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Others
 Sof(H11)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(H18)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Fixed X: H11(0.55064) H18A(0.2054) H18B(0.34565) H18(0.25879) H11A(0.45038)
 H11B(0.5843)
 Fixed Y: H11(0.902069) H18A(0.474408) H18B(0.499089) H18(0.442269)
 H11A(0.861771) H11B(0.87294)
 Fixed Z: H11(0.71004) H18A(0.57356) H18B(0.51597) H18(0.535069)
 H11A(0.720361) H11B(0.658821)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29 H20 O S'
_chemical_formula_moiety         'C29 H20 O S'
_chemical_formula_weight         416.51
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   8.945(2)
_cell_length_b                   9.215(3)
_cell_length_c                   14.225(4)
_cell_angle_alpha                97.773(8)
_cell_angle_beta                 102.840(8)
_cell_angle_gamma                111.165(8)
_cell_volume                     1035.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    6738
_cell_measurement_theta_min      2.547
_cell_measurement_theta_max      30.514
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from diethylether by cooling down in fridge.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.585212
_exptl_absorpt_correction_T_max  0.767772
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0802 before and 0.0557 after correction.
 
For component 2:
 wR2(int) was 0.1262 before and 0.0666 after correction.
 The Ratio of minimum to maximum transmission is 0.76.

Final HKLF 4 output contains 74460 reflections, Rint = 0.0502
 (47757 with I > 3sig(I), Rint = 0.0458)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.985
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            10570
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10570
_reflns_number_gt                9123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
'C11 and C18 seem to switch positions, corresponding to a 180 deg rotation of the indene. This is chemically reasonable, as the group is almost symmetric, changing only yhe location of the double bond. The positions for each parts hydrogen atoms were placed as idealized AFIX23 or 43, then fixed in geometry and changed into the corresponding part to place the other variant. Those H atom coordinates were kept frozen, refining only the FVAR occupancy.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+0.3395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10570
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.0436
_twin_individual_twin_matrix_12  -0.03128
_twin_individual_twin_matrix_13  0.97117
_twin_individual_twin_matrix_21  1.008
_twin_individual_twin_matrix_22  -0.00754
_twin_individual_twin_matrix_23  0.02872
_twin_individual_twin_matrix_31  0.06285
_twin_individual_twin_matrix_32  1.01682
_twin_individual_twin_matrix_33  0.09142

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'
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'

_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_
_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
S1 S 0.53303(4) 0.41636(3) 0.67592(2) 0.01923(9) Uani 1 1 d . . . . .
O1 O 0.65518(13) 0.76971(12) 0.89165(7) 0.0255(2) Uani 1 1 d . . . . .
C1 C 0.57444(16) 0.33332(14) 0.77800(9) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.49697(16) 0.34001(14) 0.85300(9) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.37224(16) 0.41146(14) 0.84749(9) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.36644(16) 0.52362(14) 0.79006(8) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.24317(17) 0.58399(15) 0.78670(9) 0.0192(2) Uani 1 1 d . . . . .
H5 H 0.239469 0.659962 0.748254 0.023 Uiso 1 1 calc R U . . .
C6 C 0.12625(17) 0.53555(16) 0.83816(10) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.042726 0.577134 0.834390 0.026 Uiso 1 1 calc R U . . .
C7 C 0.13213(17) 0.42591(16) 0.89520(10) 0.0218(3) Uani 1 1 d . . . . .
H7 H 0.053339 0.392844 0.931355 0.026 Uiso 1 1 calc R U . . .
C8 C 0.25334(17) 0.36482(15) 0.89923(9) 0.0201(2) Uani 1 1 d . . . . .
H8 H 0.255893 0.289222 0.938143 0.024 Uiso 1 1 calc R U . . .
C9 C 0.49752(16) 0.58555(13) 0.73506(8) 0.0160(2) Uani 1 1 d . . . . .
C10 C 0.43326(16) 0.65511(14) 0.65273(8) 0.0171(2) Uani 1 1 d . . . . .
C11 C 0.46706(18) 0.81493(16) 0.65873(10) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.550640 0.902069 0.710040 0.027 Uiso 0.766(17) 1 d . U P A 2
C12 C 0.35132(17) 0.82723(15) 0.57188(9) 0.0204(2) Uani 1 1 d . . . . .
C13 C 0.25006(17) 0.67245(16) 0.51329(9) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.12348(19) 0.64788(18) 0.42818(10) 0.0263(3) Uani 1 1 d . . . . .
H14 H 0.056114 0.543180 0.387566 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0973(2) 0.77989(19) 0.40361(10) 0.0281(3) Uani 1 1 d . . . . .
H15 H 0.009614 0.764744 0.346484 0.034 Uiso 1 1 calc R U . . .
C16 C 0.19800(19) 0.93317(18) 0.46165(11) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.178534 1.021744 0.443542 0.033 Uiso 1 1 calc R U . . .
C17 C 0.32745(19) 0.95931(17) 0.54625(11) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.397412 1.064577 0.585297 0.031 Uiso 1 1 calc R U . . .
C18 C 0.30117(18) 0.55495(16) 0.55966(9) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.205400 0.474408 0.573560 0.026 Uiso 0.766(17) 1 d . U P A 2
H18B H 0.345650 0.499089 0.515970 0.026 Uiso 0.766(17) 1 d . U P A 2
C19 C 0.66132(16) 0.71529(14) 0.81050(9) 0.0171(2) Uani 1 1 d . . . . .
C20 C 0.82418(16) 0.77882(14) 0.78619(9) 0.0177(2) Uani 1 1 d . . . . .
C21 C 0.96746(17) 0.86946(15) 0.86654(10) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.958055 0.881913 0.932089 0.025 Uiso 1 1 calc R U . . .
C22 C 1.12230(18) 0.94093(16) 0.85142(11) 0.0254(3) Uani 1 1 d . . . . .
H22 H 1.218529 1.002278 0.906433 0.030 Uiso 1 1 calc R U . . .
C23 C 1.13734(18) 0.92317(16) 0.75599(12) 0.0262(3) Uani 1 1 d . . . . .
H23 H 1.243497 0.973783 0.745579 0.031 Uiso 1 1 calc R U . . .
C24 C 0.99721(18) 0.83141(16) 0.67569(11) 0.0246(3) Uani 1 1 d . . . . .
H24 H 1.007976 0.817630 0.610475 0.029 Uiso 1 1 calc R U . . .
C25 C 0.84114(17) 0.75965(15) 0.69057(9) 0.0204(2) Uani 1 1 d . . . . .
H25 H 0.745542 0.697250 0.635393 0.025 Uiso 1 1 calc R U . . .
C26 C 0.53656(17) 0.26941(15) 0.93130(9) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.492122 0.278372 0.985526 0.025 Uiso 1 1 calc R U . . .
C27 C 0.63897(18) 0.18707(15) 0.93105(10) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.660846 0.137216 0.983673 0.028 Uiso 1 1 calc R U . . .
C28 C 0.70967(17) 0.17711(15) 0.85437(10) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.777975 0.118671 0.853610 0.029 Uiso 1 1 calc R U . . .
C29 C 0.68030(17) 0.25280(15) 0.77873(10) 0.0218(3) Uani 1 1 d . . . . .
H29 H 0.732134 0.249922 0.727416 0.026 Uiso 1 1 calc R U . . .
H18 H 0.258790 0.442269 0.535069 0.026 Uiso 0.234(17) 1 d . U P A 1
H11A H 0.450380 0.861771 0.720361 0.026 Uiso 0.234(17) 1 d . U P A 1
H11B H 0.584300 0.872940 0.658821 0.026 Uiso 0.234(17) 1 d . U P A 1


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
S1 C1 1.7600(13) . ?
S1 C9 1.8333(13) . ?
O1 C19 1.2159(16) . ?
C1 C2 1.4013(18) . ?
C1 C29 1.3973(18) . ?
C2 C3 1.4799(18) . ?
C2 C26 1.4058(16) . ?
C3 C4 1.4095(16) . ?
C3 C8 1.4003(18) . ?
C4 C5 1.3981(18) . ?
C4 C9 1.5356(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3858(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3868(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3848(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.5109(16) . ?
C9 C19 1.5547(17) . ?
C10 C11 1.3787(18) . ?
C10 C18 1.4789(17) . ?
C11 H11 0.9497(14) . ?
C11 C12 1.4715(18) . ?
C11 H11A 0.9896(14) . ?
C11 H11B 0.9900(14) . ?
C12 C13 1.3999(19) . ?
C12 C17 1.3903(18) . ?
C13 C14 1.3894(18) . ?
C13 C18 1.4944(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9898(14) . ?
C18 H18B 0.9904(14) . ?
C18 H18 0.9502(13) . ?
C19 C20 1.4993(19) . ?
C20 C21 1.4016(18) . ?
C20 C25 1.3965(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.3848(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3867(18) . ?
C29 H29 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
C1 S1 C9 100.20(6) . . ?
C2 C1 S1 121.25(9) . . ?
C29 C1 S1 117.48(10) . . ?
C29 C1 C2 121.18(11) . . ?
C1 C2 C3 121.32(11) . . ?
C1 C2 C26 117.32(12) . . ?
C26 C2 C3 121.30(12) . . ?
C4 C3 C2 122.19(11) . . ?
C8 C3 C2 119.48(11) . . ?
C8 C3 C4 118.32(11) . . ?
C3 C4 C9 121.09(11) . . ?
C5 C4 C3 119.18(12) . . ?
C5 C4 C9 119.68(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.51(12) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.49(12) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.71(13) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.79(12) . . ?
C7 C8 H8 119.1 . . ?
C4 C9 S1 108.85(8) . . ?
C4 C9 C19 108.85(10) . . ?
C10 C9 S1 106.63(8) . . ?
C10 C9 C4 110.66(10) . . ?
C10 C9 C19 110.15(10) . . ?
C19 C9 S1 111.68(9) . . ?
C11 C10 C9 125.90(11) . . ?
C11 C10 C18 110.52(11) . . ?
C18 C10 C9 122.84(10) . . ?
C10 C11 H11 125.91(13) . . ?
C10 C11 C12 108.21(11) . . ?
C10 C11 H11A 109.80(12) . . ?
C10 C11 H11B 109.79(13) . . ?
C12 C11 H11 125.88(13) . . ?
C12 C11 H11A 109.78(12) . . ?
C12 C11 H11B 109.76(12) . . ?
H11A C11 H11B 109.50(13) . . ?
C13 C12 C11 108.21(11) . . ?
C17 C12 C11 130.90(13) . . ?
C17 C12 C13 120.81(12) . . ?
C12 C13 C18 109.10(11) . . ?
C14 C13 C12 120.52(12) . . ?
C14 C13 C18 130.36(12) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.66(13) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.71(13) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.02(13) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 118.25(13) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C10 C18 C13 103.81(11) . . ?
C10 C18 H18A 111.03(11) . . ?
C10 C18 H18B 111.00(12) . . ?
C10 C18 H18 128.10(12) . . ?
C13 C18 H18A 111.02(12) . . ?
C13 C18 H18B 110.96(11) . . ?
C13 C18 H18 128.09(12) . . ?
H18A C18 H18B 108.97(13) . . ?
O1 C19 C9 118.23(12) . . ?
O1 C19 C20 119.00(11) . . ?
C20 C19 C9 122.75(10) . . ?
C21 C20 C19 116.20(11) . . ?
C25 C20 C19 124.98(11) . . ?
C25 C20 C21 118.77(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.69(13) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.07(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.99(14) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.11(13) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.36(12) . . ?
C24 C25 H25 119.8 . . ?
C2 C26 H26 119.3 . . ?
C27 C26 C2 121.38(13) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.27(12) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.72(12) . . ?
C29 C28 H28 120.1 . . ?
C1 C29 H29 120.0 . . ?
C28 C29 C1 119.98(13) . . ?
C28 C29 H29 120.0 . . ?

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 C1 C2 C3 2.43(16) . . . . ?
S1 C1 C2 C26 179.51(9) . . . . ?
S1 C1 C29 C28 -176.30(10) . . . . ?
S1 C9 C10 C11 -145.18(12) . . . . ?
S1 C9 C10 C18 45.60(15) . . . . ?
S1 C9 C19 O1 -133.68(10) . . . . ?
S1 C9 C19 C20 48.13(13) . . . . ?
O1 C19 C20 C21 14.58(17) . . . . ?
O1 C19 C20 C25 -162.68(12) . . . . ?
C1 S1 C9 C4 -51.92(9) . . . . ?
C1 S1 C9 C10 -171.33(9) . . . . ?
C1 S1 C9 C19 68.30(9) . . . . ?
C1 C2 C3 C4 -22.96(17) . . . . ?
C1 C2 C3 C8 155.81(12) . . . . ?
C1 C2 C26 C27 -4.28(18) . . . . ?
C2 C1 C29 C28 0.28(19) . . . . ?
C2 C3 C4 C5 178.77(11) . . . . ?
C2 C3 C4 C9 -3.88(17) . . . . ?
C2 C3 C8 C7 -178.87(11) . . . . ?
C2 C26 C27 C28 2.2(2) . . . . ?
C3 C2 C26 C27 172.79(12) . . . . ?
C3 C4 C5 C6 -0.28(18) . . . . ?
C3 C4 C9 S1 43.21(13) . . . . ?
C3 C4 C9 C10 160.07(11) . . . . ?
C3 C4 C9 C19 -78.74(13) . . . . ?
C4 C3 C8 C7 -0.06(18) . . . . ?
C4 C5 C6 C7 0.65(19) . . . . ?
C4 C9 C10 C11 96.59(15) . . . . ?
C4 C9 C10 C18 -72.64(15) . . . . ?
C4 C9 C19 O1 -13.47(15) . . . . ?
C4 C9 C19 C20 168.34(10) . . . . ?
C5 C4 C9 S1 -139.46(10) . . . . ?
C5 C4 C9 C10 -22.59(15) . . . . ?
C5 C4 C9 C19 98.59(12) . . . . ?
C5 C6 C7 C8 -0.71(19) . . . . ?
C6 C7 C8 C3 0.42(19) . . . . ?
C8 C3 C4 C5 -0.02(17) . . . . ?
C8 C3 C4 C9 177.33(11) . . . . ?
C9 S1 C1 C2 32.66(11) . . . . ?
C9 S1 C1 C29 -150.76(10) . . . . ?
C9 C4 C5 C6 -177.67(11) . . . . ?
C9 C10 C11 C12 -167.20(12) . . . . ?
C9 C10 C18 C13 166.75(12) . . . . ?
C9 C19 C20 C21 -167.24(10) . . . . ?
C9 C19 C20 C25 15.50(18) . . . . ?
C10 C9 C19 O1 108.03(13) . . . . ?
C10 C9 C19 C20 -70.16(14) . . . . ?
C10 C11 C12 C13 -0.97(16) . . . . ?
C10 C11 C12 C17 175.77(15) . . . . ?
C11 C10 C18 C13 -3.94(15) . . . . ?
C11 C12 C13 C14 177.14(13) . . . . ?
C11 C12 C13 C18 -1.54(16) . . . . ?
C11 C12 C17 C16 -175.24(14) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C12 C13 C18 C10 3.27(15) . . . . ?
C13 C12 C17 C16 1.2(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 C13 C18 C10 -175.24(14) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C12 -1.0(2) . . . . ?
C17 C12 C13 C14 0.0(2) . . . . ?
C17 C12 C13 C18 -178.68(13) . . . . ?
C18 C10 C11 C12 3.14(16) . . . . ?
C18 C13 C14 C15 177.06(14) . . . . ?
C19 C9 C10 C11 -23.83(18) . . . . ?
C19 C9 C10 C18 166.95(12) . . . . ?
C19 C20 C21 C22 -176.34(11) . . . . ?
C19 C20 C25 C24 176.26(11) . . . . ?
C20 C21 C22 C23 -0.12(19) . . . . ?
C21 C20 C25 C24 -0.93(18) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C23 C24 C25 C20 -0.20(19) . . . . ?
C25 C20 C21 C22 1.10(18) . . . . ?
C26 C2 C3 C4 160.08(12) . . . . ?
C26 C2 C3 C8 -21.15(17) . . . . ?
C26 C27 C28 C29 1.3(2) . . . . ?
C27 C28 C29 C1 -2.5(2) . . . . ?
C29 C1 C2 C3 -174.02(11) . . . . ?
C29 C1 C2 C26 3.05(18) . . . . ?

####################################################################### 
# 
# 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_1974_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332877'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
tun-hui.wu@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-05
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
3.c Disordered Me refined as rotating group:
 C22(H22A,H22B,H22C,H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H22 O S'
_chemical_formula_moiety         'C30 H22 O S'
_chemical_formula_weight         430.53
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   9.4954(8)
_cell_length_b                   11.2014(12)
_cell_length_c                   11.5541(11)
_cell_angle_alpha                72.592(3)
_cell_angle_beta                 87.789(3)
_cell_angle_gamma                68.141(3)
_cell_volume                     1084.64(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.311
_cell_measurement_theta_max      31.576
_exptl_crystal_description       plank
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'from diethylether by full evaporation.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.983
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            75111
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         31.599
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7250
_reflns_number_gt                6534
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0559P)²+0.4169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7250
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.29019(3) 0.48871(2) 0.88773(2) 0.01647(6) Uani 1 1 d . . . . .
O1 O 0.56540(8) 0.54864(7) 0.66956(7) 0.01967(14) Uani 1 1 d . . . . .
C1 C 0.14880(10) 0.42224(9) 0.89086(8) 0.01482(16) Uani 1 1 d . . . . .
C2 C 0.04818(10) 0.46158(9) 0.78793(8) 0.01502(16) Uani 1 1 d . . . . .
C3 C 0.05975(10) 0.55775(9) 0.67141(8) 0.01483(16) Uani 1 1 d . . . . .
C4 C 0.19549(10) 0.57961(9) 0.64194(8) 0.01521(16) Uani 1 1 d . . . . .
C5 C 0.33893(10) 0.50510(9) 0.72942(8) 0.01466(16) Uani 1 1 d . . . . .
C6 C 0.42896(10) 0.36908(9) 0.71362(8) 0.01528(16) Uani 1 1 d . . . . .
C7 C 0.56397(11) 0.26357(10) 0.79933(9) 0.01901(18) Uani 1 1 d . . . . .
H7A H 0.641415 0.300718 0.807573 0.023 Uiso 1 1 calc R U . . .
H7B H 0.532148 0.228131 0.880875 0.023 Uiso 1 1 calc R U . . .
C8 C 0.62358(11) 0.15558(10) 0.73728(9) 0.01738(17) Uani 1 1 d . . . . .
C9 C 0.52924(11) 0.19514(9) 0.63063(9) 0.01665(16) Uani 1 1 d . . . . .
C10 C 0.56200(12) 0.11546(10) 0.55328(9) 0.02107(18) Uani 1 1 d . . . . .
H10 H 0.497569 0.141506 0.481855 0.025 Uiso 1 1 calc R U . . .
C11 C 0.69157(13) -0.00342(11) 0.58319(10) 0.0243(2) Uani 1 1 d . . . . .
H11 H 0.716761 -0.058025 0.530619 0.029 Uiso 1 1 calc R U . . .
C12 C 0.78450(12) -0.04317(11) 0.68901(11) 0.0246(2) Uani 1 1 d . . . . .
H12 H 0.871729 -0.124995 0.708119 0.029 Uiso 1 1 calc R U . . .
C13 C 0.75115(12) 0.03581(10) 0.76766(10) 0.02205(19) Uani 1 1 d . . . . .
H13 H 0.814286 0.008173 0.840166 0.026 Uiso 1 1 calc R U . . .
C14 C 0.40981(10) 0.32714(9) 0.61946(8) 0.01622(16) Uani 1 1 d . . . . .
H14 H 0.330730 0.375985 0.555628 0.019 Uiso 1 1 calc R U . . .
C15 C 0.44234(10) 0.58934(9) 0.71029(8) 0.01579(16) Uani 1 1 d . . . . .
C16 C 0.39444(10) 0.71459(9) 0.74786(8) 0.01600(16) Uani 1 1 d . . . . .
C17 C 0.24330(11) 0.80169(10) 0.74550(10) 0.02033(18) Uani 1 1 d . . . . .
H17 H 0.162898 0.782642 0.718785 0.024 Uiso 1 1 calc R U . . .
C18 C 0.21029(11) 0.91614(10) 0.78216(10) 0.02131(19) Uani 1 1 d . . . . .
H18 H 0.107201 0.975140 0.778883 0.026 Uiso 1 1 calc R U . . .
C19 C 0.32542(11) 0.94603(10) 0.82362(9) 0.01875(17) Uani 1 1 d . . . . .
C20 C 0.47610(12) 0.85934(11) 0.82455(10) 0.02181(19) Uani 1 1 d . . . . .
H20 H 0.556368 0.878284 0.851643 0.026 Uiso 1 1 calc R U . . .
C21 C 0.51050(11) 0.74591(10) 0.78652(9) 0.01937(18) Uani 1 1 d . . . . .
H21 H 0.613850 0.689024 0.786768 0.023 Uiso 1 1 calc R U . . .
C22 C 0.28958(13) 1.06785(11) 0.86628(11) 0.0249(2) Uani 1 1 d . . . . .
H22A H 0.223398 1.148669 0.803402 0.030 Uiso 0.296(16) 1 calc R U P . .
H22B H 0.384343 1.078394 0.881862 0.030 Uiso 0.296(16) 1 calc R U P . .
H22C H 0.237661 1.055808 0.941370 0.030 Uiso 0.296(16) 1 calc R U P . .
H22D H 0.340203 1.039912 0.947688 0.030 Uiso 0.704(16) 1 calc R U P . .
H22E H 0.179258 1.110187 0.869228 0.030 Uiso 0.704(16) 1 calc R U P . .
H22F H 0.325940 1.132773 0.809720 0.030 Uiso 0.704(16) 1 calc R U P . .
C23 C 0.20304(11) 0.66472(10) 0.52725(9) 0.01928(18) Uani 1 1 d . . . . .
H23 H 0.295858 0.676583 0.506816 0.023 Uiso 1 1 calc R U . . .
C24 C 0.07680(12) 0.73234(10) 0.44258(9) 0.02151(19) Uani 1 1 d . . . . .
H24 H 0.083563 0.789498 0.364860 0.026 Uiso 1 1 calc R U . . .
C25 C -0.05901(12) 0.71552(10) 0.47268(9) 0.02065(18) Uani 1 1 d . . . . .
H25 H -0.146309 0.762788 0.416120 0.025 Uiso 1 1 calc R U . . .
C26 C -0.06733(11) 0.62957(10) 0.58552(9) 0.01840(17) Uani 1 1 d . . . . .
H26 H -0.160977 0.619057 0.605133 0.022 Uiso 1 1 calc R U . . .
C27 C -0.06692(11) 0.40895(10) 0.80091(9) 0.01872(17) Uani 1 1 d . . . . .
H27 H -0.133361 0.430082 0.732019 0.022 Uiso 1 1 calc R U . . .
C28 C -0.08552(11) 0.32678(11) 0.91225(10) 0.02070(18) Uani 1 1 d . . . . .
H28 H -0.165438 0.293988 0.919152 0.025 Uiso 1 1 calc R U . . .
C29 C 0.01263(11) 0.29227(10) 1.01385(9) 0.01887(17) Uani 1 1 d . . . . .
H29 H -0.001334 0.237476 1.090355 0.023 Uiso 1 1 calc R U . . .
C30 C 0.13091(11) 0.33837(9) 1.00270(9) 0.01696(17) Uani 1 1 d . . . . .
H30 H 0.199912 0.312905 1.071184 0.020 Uiso 1 1 calc R U . . .


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
S1 C1 1.7558(9) . ?
S1 C5 1.8413(9) . ?
O1 C15 1.2182(12) . ?
C1 C2 1.4078(12) . ?
C1 C30 1.3989(13) . ?
C2 C3 1.4812(13) . ?
C2 C27 1.4066(13) . ?
C3 C4 1.4102(13) . ?
C3 C26 1.4071(12) . ?
C4 C5 1.5259(12) . ?
C4 C23 1.3991(13) . ?
C5 C6 1.5067(13) . ?
C5 C15 1.5657(13) . ?
C6 C7 1.5134(13) . ?
C6 C14 1.3498(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5083(13) . ?
C8 C9 1.4072(13) . ?
C8 C13 1.3897(13) . ?
C9 C10 1.3933(13) . ?
C9 C14 1.4620(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.3941(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3917(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3996(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.4959(13) . ?
C16 C17 1.3989(13) . ?
C16 C21 1.3989(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.3916(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.3948(14) . ?
C19 C20 1.3966(14) . ?
C19 C22 1.5049(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.3885(14) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.3924(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.3881(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3894(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.3886(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.3932(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.3876(13) . ?
C30 H30 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
C1 S1 C5 99.60(4) . . ?
C2 C1 S1 121.36(7) . . ?
C30 C1 S1 117.28(7) . . ?
C30 C1 C2 121.11(8) . . ?
C1 C2 C3 121.50(8) . . ?
C27 C2 C1 117.37(8) . . ?
C27 C2 C3 121.10(8) . . ?
C4 C3 C2 122.23(8) . . ?
C26 C3 C2 119.74(8) . . ?
C26 C3 C4 118.03(9) . . ?
C3 C4 C5 121.43(8) . . ?
C23 C4 C3 119.79(8) . . ?
C23 C4 C5 118.66(8) . . ?
C4 C5 S1 110.60(6) . . ?
C4 C5 C15 111.28(7) . . ?
C6 C5 S1 111.26(6) . . ?
C6 C5 C4 110.94(7) . . ?
C6 C5 C15 109.30(7) . . ?
C15 C5 S1 103.24(6) . . ?
C5 C6 C7 123.22(8) . . ?
C14 C6 C5 126.14(8) . . ?
C14 C6 C7 110.48(8) . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 102.66(8) . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C9 C8 C7 108.86(8) . . ?
C13 C8 C7 130.58(9) . . ?
C13 C8 C9 120.52(9) . . ?
C8 C9 C14 108.30(8) . . ?
C10 C9 C8 120.76(9) . . ?
C10 C9 C14 130.85(9) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.43(10) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.90(10) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.86(10) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.50(10) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C6 C14 C9 109.67(8) . . ?
C6 C14 H14 125.2 . . ?
C9 C14 H14 125.2 . . ?
O1 C15 C5 119.34(8) . . ?
O1 C15 C16 120.20(8) . . ?
C16 C15 C5 120.38(8) . . ?
C17 C16 C15 124.55(8) . . ?
C17 C16 C21 118.61(9) . . ?
C21 C16 C15 116.84(8) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.24(9) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.37(9) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.06(9) . . ?
C18 C19 C22 121.39(9) . . ?
C20 C19 C22 120.55(9) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.07(9) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.63(9) . . ?
C20 C21 H21 119.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C22 H22D 109.5 . . ?
C19 C22 H22E 109.5 . . ?
C19 C22 H22F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22A C22 H22D 141.1 . . ?
H22A C22 H22E 56.3 . . ?
H22A C22 H22F 56.3 . . ?
H22B C22 H22C 109.5 . . ?
H22B C22 H22D 56.3 . . ?
H22B C22 H22E 141.1 . . ?
H22B C22 H22F 56.3 . . ?
H22C C22 H22D 56.3 . . ?
H22C C22 H22E 56.3 . . ?
H22C C22 H22F 141.1 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C4 C23 H23 119.4 . . ?
C24 C23 C4 121.11(9) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.43(9) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.02(9) . . ?
C26 C25 H25 120.0 . . ?
C3 C26 H26 119.2 . . ?
C25 C26 C3 121.53(9) . . ?
C25 C26 H26 119.2 . . ?
C2 C27 H27 119.3 . . ?
C28 C27 C2 121.43(9) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.22(9) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.63(9) . . ?
C30 C29 H29 120.2 . . ?
C1 C30 H30 119.9 . . ?
C29 C30 C1 120.16(9) . . ?
C29 C30 H30 119.9 . . ?

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 C1 C2 C3 1.75(12) . . . . ?
S1 C1 C2 C27 -176.47(7) . . . . ?
S1 C1 C30 C29 174.28(7) . . . . ?
S1 C5 C6 C7 -47.20(11) . . . . ?
S1 C5 C6 C14 137.79(9) . . . . ?
S1 C5 C15 O1 129.09(8) . . . . ?
S1 C5 C15 C16 -47.62(9) . . . . ?
O1 C15 C16 C17 151.26(10) . . . . ?
O1 C15 C16 C21 -28.02(13) . . . . ?
C1 S1 C5 C4 50.49(7) . . . . ?
C1 S1 C5 C6 -73.27(7) . . . . ?
C1 S1 C5 C15 169.61(6) . . . . ?
C1 C2 C3 C4 22.17(13) . . . . ?
C1 C2 C3 C26 -158.54(9) . . . . ?
C1 C2 C27 C28 3.11(14) . . . . ?
C2 C1 C30 C29 0.03(14) . . . . ?
C2 C3 C4 C5 -0.22(13) . . . . ?
C2 C3 C4 C23 175.69(8) . . . . ?
C2 C3 C26 C25 -176.70(9) . . . . ?
C2 C27 C28 C29 -1.33(15) . . . . ?
C3 C2 C27 C28 -175.12(9) . . . . ?
C3 C4 C5 S1 -38.58(10) . . . . ?
C3 C4 C5 C6 85.37(10) . . . . ?
C3 C4 C5 C15 -152.71(8) . . . . ?
C3 C4 C23 C24 2.22(15) . . . . ?
C4 C3 C26 C25 2.63(14) . . . . ?
C4 C5 C6 C7 -170.77(8) . . . . ?
C4 C5 C6 C14 14.21(13) . . . . ?
C4 C5 C15 O1 -112.26(10) . . . . ?
C4 C5 C15 C16 71.03(10) . . . . ?
C4 C23 C24 C25 0.32(15) . . . . ?
C5 S1 C1 C2 -34.93(8) . . . . ?
C5 S1 C1 C30 150.84(7) . . . . ?
C5 C4 C23 C24 178.25(9) . . . . ?
C5 C6 C7 C8 -173.77(8) . . . . ?
C5 C6 C14 C9 173.93(9) . . . . ?
C5 C15 C16 C17 -32.05(14) . . . . ?
C5 C15 C16 C21 148.66(9) . . . . ?
C6 C5 C15 O1 10.60(12) . . . . ?
C6 C5 C15 C16 -166.11(8) . . . . ?
C6 C7 C8 C9 -1.53(10) . . . . ?
C6 C7 C8 C13 176.06(10) . . . . ?
C7 C6 C14 C9 -1.62(11) . . . . ?
C7 C8 C9 C10 177.67(9) . . . . ?
C7 C8 C9 C14 0.68(11) . . . . ?
C7 C8 C13 C12 -176.48(10) . . . . ?
C8 C9 C10 C11 -0.87(15) . . . . ?
C8 C9 C14 C6 0.59(11) . . . . ?
C9 C8 C13 C12 0.88(15) . . . . ?
C9 C10 C11 C12 1.28(16) . . . . ?
C10 C9 C14 C6 -175.99(10) . . . . ?
C10 C11 C12 C13 -0.61(17) . . . . ?
C11 C12 C13 C8 -0.48(16) . . . . ?
C13 C8 C9 C10 -0.21(15) . . . . ?
C13 C8 C9 C14 -177.20(9) . . . . ?
C14 C6 C7 C8 1.94(11) . . . . ?
C14 C9 C10 C11 175.35(10) . . . . ?
C15 C5 C6 C7 66.16(11) . . . . ?
C15 C5 C6 C14 -108.85(10) . . . . ?
C15 C16 C17 C18 -179.88(9) . . . . ?
C15 C16 C21 C20 -179.13(9) . . . . ?
C16 C17 C18 C19 -0.97(16) . . . . ?
C17 C16 C21 C20 1.54(15) . . . . ?
C17 C18 C19 C20 1.59(16) . . . . ?
C17 C18 C19 C22 -178.42(10) . . . . ?
C18 C19 C20 C21 -0.64(16) . . . . ?
C19 C20 C21 C16 -0.93(16) . . . . ?
C21 C16 C17 C18 -0.61(15) . . . . ?
C22 C19 C20 C21 179.36(10) . . . . ?
C23 C4 C5 S1 145.46(8) . . . . ?
C23 C4 C5 C6 -90.59(10) . . . . ?
C23 C4 C5 C15 31.33(11) . . . . ?
C23 C24 C25 C26 -1.36(16) . . . . ?
C24 C25 C26 C3 -0.14(15) . . . . ?
C26 C3 C4 C5 -179.53(8) . . . . ?
C26 C3 C4 C23 -3.62(13) . . . . ?
C27 C2 C3 C4 -159.68(9) . . . . ?
C27 C2 C3 C26 19.62(13) . . . . ?
C27 C28 C29 C30 -1.21(15) . . . . ?
C28 C29 C30 C1 1.85(14) . . . . ?
C30 C1 C2 C3 175.77(8) . . . . ?
C30 C1 C2 C27 -2.45(13) . . . . ?

####################################################################### 
# 
# 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_2227_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332879'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V133 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-08
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_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
 C3-H3 = C4-H4
 1 with sigma of 0.02
 F1A-C12 \\sim F1B-C12
 with sigma of 0.02
 F2A-C12 \\sim F2B-C12
 with sigma of 0.02
 F3A-C12 \\sim F3B-C12
 with sigma of 0.02
 C12-F1B \\sim C12-F1C
 with sigma of 0.02
 C12-F2B \\sim C12-F2C
 with sigma of 0.02
 C12-F3B \\sim C12-F3C
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.02
 F1C-F2C \\sim F2C-F3C \\sim F3C-F1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2C \\sim F3A \\sim F3B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F2B \\sim F2A \\sim F1C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F1B \\sim F1A \\sim F3C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F1A, F2A, F3A, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F2B, F3B, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1C, F2C, F3C, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.0001
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H20 B F7 O2 S'
_chemical_formula_moiety         'C26 H20 F3 O2 S, B F4'
_chemical_formula_weight         540.29
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   8.946(2)
_cell_length_b                   10.892(3)
_cell_length_c                   12.669(4)
_cell_angle_alpha                95.044(7)
_cell_angle_beta                 109.263(11)
_cell_angle_gamma                93.731(9)
_cell_volume                     1155.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      30.463
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethylether by vapor diffusion method.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.9688.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.991
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            85969
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_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             7081
_reflns_number_gt                6206
_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 BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0488P)²+0.6574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7081
_refine_ls_number_parameters     398
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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
S1 S 0.44848(3) 0.22609(2) 0.41534(2) 0.01403(7) Uani 1 1 d . . . . .
F1A F 0.5179(9) 0.6307(9) 0.0043(9) 0.0302(10) Uani 0.499(3) 1 d D U P A 1
F1B F 0.420(3) 0.5775(19) -0.0570(19) 0.070(5) Uani 0.0627(18) 1 d D U P A 2
F1C F 0.2980(13) 0.6075(10) -0.1147(7) 0.0346(10) Uani 0.438(3) 1 d D U P A 3
F2A F 0.2821(12) 0.6252(9) -0.1155(6) 0.0504(19) Uani 0.499(3) 1 d D U P A 1
F2B F 0.2510(19) 0.7186(19) -0.0848(14) 0.050(4) Uani 0.0627(18) 1 d D U P A 2
F2C F 0.3627(13) 0.7875(7) -0.0186(7) 0.0424(18) Uani 0.438(3) 1 d D U P A 3
F3A F 0.3908(12) 0.7898(6) -0.0037(7) 0.0475(17) Uani 0.499(3) 1 d D U P A 1
F3B F 0.482(2) 0.7582(17) 0.0486(19) 0.070(5) Uani 0.0627(18) 1 d D U P A 2
F3C F 0.5255(10) 0.6503(11) 0.0130(10) 0.0368(16) Uani 0.438(3) 1 d D U P A 3
O1 O 0.31189(12) 0.22205(11) 0.14280(9) 0.0310(2) Uani 1 1 d . . . . .
O2 O 0.08254(11) 0.22206(10) 0.17767(8) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.22352(14) 0.24849(10) 0.20530(10) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.32244(13) 0.31720(10) 0.31790(9) 0.01413(19) Uani 1 1 d . . . . .
C3 C 0.26349(14) 0.41968(10) 0.37908(10) 0.0169(2) Uani 1 1 d D . . . .
H3 H 0.2875(19) 0.4173(15) 0.4596(11) 0.020 Uiso 1 1 d D U . . .
C4 C 0.39581(14) 0.45089(10) 0.33283(10) 0.0156(2) Uani 1 1 d D . . . .
H4 H 0.5081(16) 0.4695(15) 0.3800(13) 0.019 Uiso 1 1 d D U . . .
C5 C 0.32284(14) 0.51833(10) 0.23423(10) 0.0159(2) Uani 1 1 d . . . . .
C6 C 0.39448(15) 0.56148(11) 0.16097(10) 0.0184(2) Uani 1 1 d . . . . .
H6 H 0.502273 0.550200 0.170149 0.022 Uiso 1 1 calc R U . . .
C7 C 0.30243(16) 0.62196(11) 0.07348(10) 0.0212(2) Uani 1 1 d . . . . .
C8 C 0.14441(17) 0.63967(12) 0.06052(11) 0.0239(2) Uani 1 1 d . . . . .
H8 H 0.084423 0.682174 0.000693 0.029 Uiso 1 1 calc R U . . .
C9 C 0.07436(15) 0.59560(12) 0.13448(11) 0.0222(2) Uani 1 1 d . . . . .
H9 H -0.033160 0.607482 0.125696 0.027 Uiso 1 1 calc R U . . .
C10 C 0.16442(14) 0.53363(10) 0.22179(10) 0.0178(2) Uani 1 1 d . . . . .
C11 C 0.11597(14) 0.47855(11) 0.31219(11) 0.0197(2) Uani 1 1 d . . . . .
H11A H 0.023415 0.415478 0.278867 0.024 Uiso 1 1 calc R U . . .
H11B H 0.088761 0.543468 0.360613 0.024 Uiso 1 1 calc R U . . .
C12 C 0.37239(19) 0.66666(13) -0.01050(12) 0.0276(3) Uani 1 1 d D . . . .
C13 C 0.22936(19) 0.14857(16) 0.03334(13) 0.0352(3) Uani 1 1 d . . . . .
H13A H 0.289387 0.162058 -0.018475 0.042 Uiso 1 1 calc R U . . .
H13B H 0.121988 0.175688 -0.000166 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2152(3) 0.01375(19) 0.04773(18) 0.0653(8) Uani 1 1 d . . . . .
H14A H 0.157059 -0.034062 -0.025309 0.098 Uiso 1 1 calc R U . . .
H14B H 0.157478 0.000855 0.100161 0.098 Uiso 1 1 calc R U . . .
H14C H 0.321680 -0.013750 0.077769 0.098 Uiso 1 1 calc R U . . .
C15 C 0.57620(13) 0.16021(11) 0.34976(10) 0.0162(2) Uani 1 1 d . . . . .
C16 C 0.53676(14) 0.03229(10) 0.32221(10) 0.0159(2) Uani 1 1 d . . . . .
C17 C 0.39696(13) -0.01234(10) 0.34866(10) 0.0152(2) Uani 1 1 d . . . . .
C18 C 0.33287(13) 0.08201(10) 0.39698(10) 0.0146(2) Uani 1 1 d . . . . .
C19 C 0.19930(14) 0.06339(10) 0.42821(10) 0.0166(2) Uani 1 1 d . . . . .
H19 H 0.159054 0.129661 0.460957 0.020 Uiso 1 1 calc R U . . .
C20 C 0.12715(14) -0.05740(11) 0.40914(10) 0.0186(2) Uani 1 1 d . . . . .
H20 H 0.034902 -0.074511 0.428866 0.022 Uiso 1 1 calc R U . . .
C21 C 0.18820(15) -0.15356(11) 0.36154(11) 0.0198(2) Uani 1 1 d . . . . .
H21 H 0.136882 -0.235238 0.349602 0.024 Uiso 1 1 calc R U . . .
C22 C 0.32274(15) -0.13254(10) 0.33111(11) 0.0187(2) Uani 1 1 d . . . . .
H22 H 0.363344 -0.199003 0.298907 0.022 Uiso 1 1 calc R U . . .
C23 C 0.63105(15) -0.03547(11) 0.27571(11) 0.0199(2) Uani 1 1 d . . . . .
H23 H 0.607888 -0.122519 0.256193 0.024 Uiso 1 1 calc R U . . .
C24 C 0.76027(15) 0.02733(13) 0.25843(11) 0.0230(2) Uani 1 1 d . . . . .
H24 H 0.824599 -0.017898 0.225824 0.028 Uiso 1 1 calc R U . . .
C25 C 0.79758(15) 0.15465(13) 0.28771(12) 0.0239(3) Uani 1 1 d . . . . .
H25 H 0.886716 0.194560 0.275016 0.029 Uiso 1 1 calc R U . . .
C26 C 0.70585(14) 0.22413(12) 0.33534(11) 0.0205(2) Uani 1 1 d . . . . .
H26 H 0.730802 0.310806 0.356826 0.025 Uiso 1 1 calc R U . . .
F4 F 0.33790(9) 0.29476(7) 0.61525(7) 0.02222(16) Uani 1 1 d . . . . .
F5 F 0.19935(12) 0.30777(9) 0.73757(8) 0.0349(2) Uani 1 1 d . . . . .
F6 F 0.06975(9) 0.30097(8) 0.54951(7) 0.02786(18) Uani 1 1 d . . . . .
F7 F 0.23292(10) 0.47280(7) 0.64518(8) 0.02910(19) Uani 1 1 d . . . . .
B1 B 0.20867(17) 0.34419(13) 0.63791(13) 0.0199(3) Uani 1 1 d . . . . .


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
S1 C2 1.7952(12) . ?
S1 C15 1.7718(12) . ?
S1 C18 1.7755(12) . ?
F1A C12 1.342(6) . ?
F1B C12 1.261(13) . ?
F1C C12 1.348(7) . ?
F2A C12 1.328(7) . ?
F2B C12 1.373(12) . ?
F2C C12 1.336(8) . ?
F3A C12 1.333(7) . ?
F3B C12 1.330(13) . ?
F3C C12 1.330(8) . ?
O1 C1 1.3182(15) . ?
O1 C13 1.4702(17) . ?
O2 C1 1.1999(15) . ?
C1 C2 1.5071(16) . ?
C2 C3 1.5228(16) . ?
C2 C4 1.5271(15) . ?
C3 H3 0.974(13) . ?
C3 C4 1.5167(16) . ?
C3 C11 1.5294(17) . ?
C4 H4 0.982(13) . ?
C4 C5 1.4872(16) . ?
C5 C6 1.3868(16) . ?
C5 C10 1.3961(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3919(17) . ?
C7 C8 1.397(2) . ?
C7 C12 1.5005(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3937(18) . ?
C10 C11 1.5080(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3988(16) . ?
C15 C26 1.3858(16) . ?
C16 C17 1.4625(16) . ?
C16 C23 1.3913(16) . ?
C17 C18 1.3990(15) . ?
C17 C22 1.3938(16) . ?
C18 C19 1.3857(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3916(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3927(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3913(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.3938(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3927(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3920(18) . ?
C26 H26 0.9500 . ?
F4 B1 1.4078(15) . ?
F5 B1 1.3827(17) . ?
F6 B1 1.3904(17) . ?
F7 B1 1.3937(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 S1 C2 107.39(6) . . ?
C15 S1 C18 92.17(6) . . ?
C18 S1 C2 104.73(5) . . ?
C1 O1 C13 116.03(10) . . ?
O1 C1 C2 111.25(10) . . ?
O2 C1 O1 125.25(11) . . ?
O2 C1 C2 123.50(11) . . ?
C1 C2 S1 115.63(8) . . ?
C1 C2 C3 123.50(10) . . ?
C1 C2 C4 123.36(10) . . ?
C3 C2 S1 111.20(8) . . ?
C3 C2 C4 59.64(7) . . ?
C4 C2 S1 111.73(8) . . ?
C2 C3 H3 116.3(10) . . ?
C2 C3 C11 118.25(10) . . ?
C4 C3 C2 60.32(7) . . ?
C4 C3 H3 120.2(10) . . ?
C4 C3 C11 108.44(10) . . ?
C11 C3 H3 119.4(10) . . ?
C2 C4 H4 117.5(10) . . ?
C3 C4 C2 60.04(7) . . ?
C3 C4 H4 123.6(10) . . ?
C5 C4 C2 113.19(9) . . ?
C5 C4 C3 105.52(10) . . ?
C5 C4 H4 121.7(10) . . ?
C6 C5 C4 127.35(11) . . ?
C6 C5 C10 122.06(11) . . ?
C10 C5 C4 110.58(10) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.46(11) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C8 121.34(12) . . ?
C6 C7 C12 119.64(12) . . ?
C8 C7 C12 119.01(12) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.47(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.89(12) . . ?
C10 C9 H9 120.6 . . ?
C5 C10 C11 111.48(11) . . ?
C9 C10 C5 119.77(11) . . ?
C9 C10 C11 128.74(11) . . ?
C3 C11 H11A 111.0 . . ?
C3 C11 H11B 111.0 . . ?
C10 C11 C3 103.76(10) . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
F1A C12 C7 112.6(5) . . ?
F1B C12 F2B 112.8(11) . . ?
F1B C12 F3B 117.0(12) . . ?
F1B C12 C7 110.1(13) . . ?
F1C C12 C7 112.0(6) . . ?
F2A C12 F1A 107.1(5) . . ?
F2A C12 F3A 107.2(5) . . ?
F2A C12 C7 111.8(5) . . ?
F2B C12 C7 104.5(8) . . ?
F2C C12 F1C 106.6(6) . . ?
F2C C12 C7 112.4(5) . . ?
F3A C12 F1A 105.2(5) . . ?
F3A C12 C7 112.5(4) . . ?
F3B C12 F2B 107.5(10) . . ?
F3B C12 C7 103.9(12) . . ?
F3C C12 F1C 105.6(6) . . ?
F3C C12 F2C 105.8(6) . . ?
F3C C12 C7 113.9(6) . . ?
O1 C13 H13A 109.6 . . ?
O1 C13 H13B 109.6 . . ?
O1 C13 C14 110.16(14) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S1 110.91(8) . . ?
C26 C15 S1 124.93(10) . . ?
C26 C15 C16 123.97(11) . . ?
C15 C16 C17 112.97(10) . . ?
C23 C16 C15 118.53(11) . . ?
C23 C16 C17 128.50(11) . . ?
C18 C17 C16 113.01(10) . . ?
C22 C17 C16 128.73(10) . . ?
C22 C17 C18 118.25(10) . . ?
C17 C18 S1 110.78(8) . . ?
C19 C18 S1 125.26(9) . . ?
C19 C18 C17 123.94(10) . . ?
C18 C19 H19 121.7 . . ?
C18 C19 C20 116.56(10) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.96(11) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.40(11) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.89(11) . . ?
C21 C22 H22 120.6 . . ?
C16 C23 H23 120.8 . . ?
C16 C23 C24 118.46(12) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.74(12) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.80(11) . . ?
C26 C25 H25 119.6 . . ?
C15 C26 C25 116.48(12) . . ?
C15 C26 H26 121.8 . . ?
C25 C26 H26 121.8 . . ?
F5 B1 F4 109.76(11) . . ?
F5 B1 F6 110.03(11) . . ?
F5 B1 F7 110.80(11) . . ?
F6 B1 F4 108.63(11) . . ?
F6 B1 F7 109.68(11) . . ?
F7 B1 F4 107.88(10) . . ?

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 C2 C3 C4 103.48(9) . . . . ?
S1 C2 C3 C11 -160.37(8) . . . . ?
S1 C2 C4 C3 -102.57(9) . . . . ?
S1 C2 C4 C5 162.32(8) . . . . ?
S1 C15 C16 C17 3.09(13) . . . . ?
S1 C15 C16 C23 -176.42(9) . . . . ?
S1 C15 C26 C25 176.34(10) . . . . ?
S1 C18 C19 C20 -178.49(9) . . . . ?
O1 C1 C2 S1 -73.11(12) . . . . ?
O1 C1 C2 C3 143.90(11) . . . . ?
O1 C1 C2 C4 70.75(14) . . . . ?
O2 C1 C2 S1 106.87(12) . . . . ?
O2 C1 C2 C3 -36.12(17) . . . . ?
O2 C1 C2 C4 -109.27(14) . . . . ?
C1 O1 C13 C14 -82.21(19) . . . . ?
C1 C2 C3 C4 -112.12(12) . . . . ?
C1 C2 C3 C11 -15.97(16) . . . . ?
C1 C2 C4 C3 112.35(12) . . . . ?
C1 C2 C4 C5 17.23(15) . . . . ?
C2 S1 C15 C16 -109.84(9) . . . . ?
C2 S1 C15 C26 74.92(12) . . . . ?
C2 S1 C18 C17 111.95(9) . . . . ?
C2 S1 C18 C19 -69.47(12) . . . . ?
C2 C3 C4 C5 108.16(10) . . . . ?
C2 C3 C11 C10 -60.93(13) . . . . ?
C2 C4 C5 C6 -113.41(13) . . . . ?
C2 C4 C5 C10 66.04(13) . . . . ?
C3 C2 C4 C5 -95.11(11) . . . . ?
C3 C4 C5 C6 -176.99(11) . . . . ?
C3 C4 C5 C10 2.45(12) . . . . ?
C4 C2 C3 C11 96.14(11) . . . . ?
C4 C3 C11 C10 4.65(12) . . . . ?
C4 C5 C6 C7 179.64(11) . . . . ?
C4 C5 C10 C9 179.55(10) . . . . ?
C4 C5 C10 C11 0.54(13) . . . . ?
C5 C6 C7 C8 0.63(18) . . . . ?
C5 C6 C7 C12 -177.93(11) . . . . ?
C5 C10 C11 C3 -3.24(13) . . . . ?
C6 C5 C10 C9 -0.97(18) . . . . ?
C6 C5 C10 C11 -179.99(11) . . . . ?
C6 C7 C8 C9 -0.81(19) . . . . ?
C6 C7 C12 F1A 6.0(5) . . . . ?
C6 C7 C12 F1B 57.4(12) . . . . ?
C6 C7 C12 F1C 115.3(5) . . . . ?
C6 C7 C12 F2A 126.6(4) . . . . ?
C6 C7 C12 F2B 178.8(10) . . . . ?
C6 C7 C12 F2C -124.7(5) . . . . ?
C6 C7 C12 F3A -112.7(5) . . . . ?
C6 C7 C12 F3B -68.6(11) . . . . ?
C6 C7 C12 F3C -4.5(5) . . . . ?
C7 C8 C9 C10 0.09(19) . . . . ?
C8 C7 C12 F1A -172.6(5) . . . . ?
C8 C7 C12 F1B -121.2(12) . . . . ?
C8 C7 C12 F1C -63.3(5) . . . . ?
C8 C7 C12 F2A -52.0(4) . . . . ?
C8 C7 C12 F2B 0.2(10) . . . . ?
C8 C7 C12 F2C 56.7(5) . . . . ?
C8 C7 C12 F3A 68.7(5) . . . . ?
C8 C7 C12 F3B 112.8(11) . . . . ?
C8 C7 C12 F3C 177.0(5) . . . . ?
C8 C9 C10 C5 0.78(18) . . . . ?
C8 C9 C10 C11 179.60(12) . . . . ?
C9 C10 C11 C3 177.85(12) . . . . ?
C10 C5 C6 C7 0.26(17) . . . . ?
C11 C3 C4 C2 -112.60(11) . . . . ?
C11 C3 C4 C5 -4.44(12) . . . . ?
C12 C7 C8 C9 177.75(12) . . . . ?
C13 O1 C1 O2 -3.4(2) . . . . ?
C13 O1 C1 C2 176.60(12) . . . . ?
C15 S1 C2 C1 57.89(9) . . . . ?
C15 S1 C2 C3 -154.68(8) . . . . ?
C15 S1 C2 C4 -90.08(9) . . . . ?
C15 S1 C18 C17 3.34(9) . . . . ?
C15 S1 C18 C19 -178.08(11) . . . . ?
C15 C16 C17 C18 -0.59(15) . . . . ?
C15 C16 C17 C22 178.80(12) . . . . ?
C15 C16 C23 C24 -0.18(18) . . . . ?
C16 C15 C26 C25 1.70(19) . . . . ?
C16 C17 C18 S1 -2.19(13) . . . . ?
C16 C17 C18 C19 179.21(11) . . . . ?
C16 C17 C22 C21 -178.98(12) . . . . ?
C16 C23 C24 C25 0.8(2) . . . . ?
C17 C16 C23 C24 -179.60(12) . . . . ?
C17 C18 C19 C20 -0.10(18) . . . . ?
C18 S1 C2 C1 -39.19(10) . . . . ?
C18 S1 C2 C3 108.23(8) . . . . ?
C18 S1 C2 C4 172.83(8) . . . . ?
C18 S1 C15 C16 -3.67(9) . . . . ?
C18 S1 C15 C26 -178.92(11) . . . . ?
C18 C17 C22 C21 0.38(18) . . . . ?
C18 C19 C20 C21 0.31(18) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C17 -0.18(19) . . . . ?
C22 C17 C18 S1 178.35(9) . . . . ?
C22 C17 C18 C19 -0.25(18) . . . . ?
C23 C16 C17 C18 178.86(12) . . . . ?
C23 C16 C17 C22 -1.7(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C15 -1.01(19) . . . . ?
C26 C15 C16 C17 178.39(11) . . . . ?
C26 C15 C16 C23 -1.12(19) . . . . ?

####################################################################### 
# 
# 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_2229_cg_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2332875'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V133 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-08
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.860(2)
 0.122(2) 0.0183(14)
2. 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
3. Restrained distances
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F3A-B1 \\sim F3B-B1
 with sigma of 0.02
 F4A-B1 \\sim F4B-B1
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 B1, F3B, F1B, F4B, F2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F1A, F2A, F3A, F4A, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(F3B)=Sof(F1B)=Sof(F4B)=Sof(F2B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C23 H25 B F4 O2 S'
_chemical_formula_moiety         'C23 H25 O2 S, B F4'
_chemical_formula_weight         452.30
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   7.4771(6)
_cell_length_b                   9.2628(8)
_cell_length_c                   15.6995(14)
_cell_angle_alpha                75.560(3)
_cell_angle_beta                 84.910(4)
_cell_angle_gamma                85.280(5)
_cell_volume                     1046.79(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    1824
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.34
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from dichloromethane and diethylether by vapor diffusion method.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.634
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603714
_exptl_absorpt_correction_T_max  0.735311
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1574 before and 0.0629 after correction.
 The Ratio of minimum to maximum transmission is 0.82.

Final HKLF 4 output contains 112095 reflections, Rint = 0.0557
 (49988 with I > 3sig(I), Rint = 0.0489)
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            10696
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         29.607
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10696
_reflns_number_gt                9586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          'Refined as a 3-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+0.4043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10696
_refine_ls_number_parameters     320
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.860(2)
2 0.122(2)
3 0.0183(14)

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'

_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_
_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
S1 S 0.28802(4) 0.78796(3) 0.68975(2) 0.01593(8) Uani 1 1 d . . . . .
O1 O 0.48100(12) 0.41377(10) 0.84650(5) 0.02037(19) Uani 1 1 d . . . . .
O2 O 0.58488(12) 0.54399(10) 0.71265(5) 0.02023(18) Uani 1 1 d . . . . .
C1 C 0.31481(16) 0.63196(12) 0.78203(7) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.14130(16) 0.57192(13) 0.83386(7) 0.0169(2) Uani 1 1 d . . . . .
H2 H 0.150844 0.462387 0.862028 0.020 Uiso 1 1 calc R U . . .
C3 C 0.25255(17) 0.66159(13) 0.87286(7) 0.0177(2) Uani 1 1 d . . . . .
H3 H 0.322928 0.601496 0.922398 0.021 Uiso 1 1 calc R U . . .
C4 C 0.18093(19) 0.81401(14) 0.88424(8) 0.0220(3) Uani 1 1 d . . . . .
H4A H 0.138062 0.875406 0.827810 0.026 Uiso 1 1 calc R U . . .
H4B H 0.278492 0.865438 0.900859 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0254(2) 0.79744(15) 0.95611(8) 0.0279(3) Uani 1 1 d . . . . .
H5A H 0.055507 0.710495 1.004959 0.033 Uiso 1 1 calc R U . . .
H5B H 0.013813 0.887456 0.979913 0.033 Uiso 1 1 calc R U . . .
C6 C -0.1548(2) 0.77668(17) 0.92413(9) 0.0310(3) Uani 1 1 d . . . . .
H6A H -0.185446 0.866286 0.877074 0.037 Uiso 1 1 calc R U . . .
H6B H -0.247112 0.773990 0.973696 0.037 Uiso 1 1 calc R U . . .
C7 C -0.17103(19) 0.63914(16) 0.88864(9) 0.0274(3) Uani 1 1 d . . . . .
H7A H -0.296739 0.637815 0.873799 0.033 Uiso 1 1 calc R U . . .
H7B H -0.145713 0.548591 0.936006 0.033 Uiso 1 1 calc R U . . .
C8 C -0.04507(17) 0.63118(14) 0.80691(8) 0.0210(2) Uani 1 1 d . . . . .
H8A H -0.093126 0.564914 0.774919 0.025 Uiso 1 1 calc R U . . .
H8B H -0.038960 0.731990 0.766731 0.025 Uiso 1 1 calc R U . . .
C9 C 0.47499(16) 0.52658(13) 0.77465(7) 0.0166(2) Uani 1 1 d . . . . .
C10 C 0.62371(18) 0.29780(14) 0.84212(8) 0.0239(3) Uani 1 1 d . . . . .
H10A H 0.741472 0.332602 0.849950 0.029 Uiso 1 1 calc R U . . .
H10B H 0.630064 0.272294 0.784279 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5782(2) 0.16459(16) 0.91486(9) 0.0322(3) Uani 1 1 d . . . . .
H11A H 0.465254 0.127536 0.904267 0.048 Uiso 1 1 calc R U . . .
H11B H 0.564823 0.193045 0.971281 0.048 Uiso 1 1 calc R U . . .
H11C H 0.674905 0.085945 0.916678 0.048 Uiso 1 1 calc R U . . .
C12 C 0.50008(16) 0.86735(13) 0.66547(8) 0.0178(2) Uani 1 1 d . . . . .
C13 C 0.57947(17) 0.84513(14) 0.58531(8) 0.0204(2) Uani 1 1 d . . . . .
C14 C 0.46977(18) 0.76336(14) 0.54331(8) 0.0214(3) Uani 1 1 d . . . . .
C15 C 0.31066(18) 0.71935(13) 0.59332(7) 0.0199(2) Uani 1 1 d . . . . .
C16 C 0.1821(2) 0.64424(15) 0.56660(9) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.074677 0.616914 0.602036 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2189(3) 0.61082(17) 0.48474(9) 0.0350(3) Uani 1 1 d . . . . .
H17 H 0.134883 0.559046 0.463459 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3762(3) 0.65211(16) 0.43401(9) 0.0346(4) Uani 1 1 d . . . . .
H18 H 0.397877 0.627793 0.378530 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5024(2) 0.72759(15) 0.46193(8) 0.0287(3) Uani 1 1 d . . . . .
H19 H 0.609581 0.754727 0.426289 0.034 Uiso 1 1 calc R U . . .
C20 C 0.74746(18) 0.90128(15) 0.55634(9) 0.0275(3) Uani 1 1 d . . . . .
H20 H 0.806141 0.888146 0.502350 0.033 Uiso 1 1 calc R U . . .
C21 C 0.82773(19) 0.97653(16) 0.60740(10) 0.0300(3) Uani 1 1 d . . . . .
H21 H 0.942954 1.013608 0.588112 0.036 Uiso 1 1 calc R U . . .
C22 C 0.74387(19) 0.99918(15) 0.68623(10) 0.0276(3) Uani 1 1 d . . . . .
H22 H 0.801716 1.051993 0.719545 0.033 Uiso 1 1 calc R U . . .
C23 C 0.57576(18) 0.94489(14) 0.71649(8) 0.0217(2) Uani 1 1 d . . . . .
H23 H 0.515822 0.960386 0.769713 0.026 Uiso 1 1 calc R U . . .
F1A F 0.0013(4) 0.3366(5) 0.6953(2) 0.0449(8) Uani 0.570(10) 1 d D . P A 1
F2A F 0.1475(17) 0.1176(9) 0.6873(7) 0.0375(13) Uani 0.570(10) 1 d D . P A 1
F3A F 0.0637(9) 0.1726(5) 0.8219(3) 0.0611(13) Uani 0.570(10) 1 d D . P A 1
F4A F 0.2851(3) 0.2960(6) 0.7312(3) 0.0558(12) Uani 0.570(10) 1 d D . P A 1
B1 B 0.1259(2) 0.22274(19) 0.73607(10) 0.0276(3) Uani 1 1 d D . . . .
F3B F 0.0014(6) 0.1515(5) 0.8032(3) 0.0397(9) Uani 0.430(10) 1 d D . P A 2
F1B F 0.0816(18) 0.3585(5) 0.7043(4) 0.093(3) Uani 0.430(10) 1 d D . P A 2
F4B F 0.2910(5) 0.1925(13) 0.7720(5) 0.085(3) Uani 0.430(10) 1 d D . P A 2
F2B F 0.141(2) 0.1336(13) 0.6750(10) 0.049(2) Uani 0.430(10) 1 d D . P A 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
S1 C1 1.7851(11) . ?
S1 C12 1.7734(12) . ?
S1 C15 1.7724(12) . ?
O1 C9 1.3341(14) . ?
O1 C10 1.4603(14) . ?
O2 C9 1.2042(14) . ?
C1 C2 1.5363(16) . ?
C1 C3 1.5433(15) . ?
C1 C9 1.4967(16) . ?
C2 H2 1.0000 . ?
C2 C3 1.4880(17) . ?
C2 C8 1.5116(18) . ?
C3 H3 1.0000 . ?
C3 C4 1.5154(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5357(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5364(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.4966(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3982(16) . ?
C12 C23 1.3827(18) . ?
C13 C14 1.4589(19) . ?
C13 C20 1.3940(18) . ?
C14 C15 1.3972(17) . ?
C14 C19 1.3944(17) . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3945(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3919(19) . ?
C23 H23 0.9500 . ?
F1A B1 1.413(3) . ?
F2A B1 1.372(9) . ?
F3A B1 1.363(4) . ?
F4A B1 1.405(3) . ?
B1 F3B 1.412(5) . ?
B1 F1B 1.260(6) . ?
B1 F4B 1.382(5) . ?
B1 F2B 1.406(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C1 106.02(6) . . ?
C15 S1 C1 107.68(5) . . ?
C15 S1 C12 92.38(6) . . ?
C9 O1 C10 114.87(9) . . ?
C2 C1 S1 116.44(8) . . ?
C2 C1 C3 57.79(7) . . ?
C3 C1 S1 115.52(8) . . ?
C9 C1 S1 115.85(8) . . ?
C9 C1 C2 119.67(9) . . ?
C9 C1 C3 119.15(10) . . ?
C1 C2 H2 113.9 . . ?
C3 C2 C1 61.34(7) . . ?
C3 C2 H2 113.9 . . ?
C3 C2 C8 120.18(10) . . ?
C8 C2 C1 123.49(10) . . ?
C8 C2 H2 113.9 . . ?
C1 C3 H3 114.3 . . ?
C2 C3 C1 60.87(7) . . ?
C2 C3 H3 114.3 . . ?
C2 C3 C4 120.17(11) . . ?
C4 C3 C1 122.73(10) . . ?
C4 C3 H3 114.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C3 C4 C5 110.04(10) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.91(11) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
C5 C6 C7 117.90(11) . . ?
H6A C6 H6B 107.2 . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.70(11) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C2 C8 C7 110.24(11) . . ?
C2 C8 H8A 109.6 . . ?
C2 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 C1 110.87(9) . . ?
O2 C9 O1 125.04(11) . . ?
O2 C9 C1 124.07(11) . . ?
O1 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
O1 C10 C11 106.79(10) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
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 . . ?
C13 C12 S1 110.55(10) . . ?
C23 C12 S1 125.39(9) . . ?
C23 C12 C13 124.03(12) . . ?
C12 C13 C14 113.21(11) . . ?
C20 C13 C12 117.86(13) . . ?
C20 C13 C14 128.93(12) . . ?
C15 C14 C13 113.10(10) . . ?
C19 C14 C13 128.82(12) . . ?
C19 C14 C15 118.07(13) . . ?
C14 C15 S1 110.65(10) . . ?
C16 C15 S1 125.04(10) . . ?
C16 C15 C14 124.07(12) . . ?
C15 C16 H16 121.9 . . ?
C15 C16 C17 116.28(14) . . ?
C17 C16 H16 121.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.90(15) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.78(13) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 H19 120.6 . . ?
C18 C19 C14 118.90(13) . . ?
C18 C19 H19 120.6 . . ?
C13 C20 H20 120.5 . . ?
C21 C20 C13 119.10(12) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.72(13) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.37(14) . . ?
C23 C22 H22 119.8 . . ?
C12 C23 C22 116.89(12) . . ?
C12 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
F2A B1 F1A 107.7(4) . . ?
F2A B1 F4A 111.0(6) . . ?
F3A B1 F1A 107.5(3) . . ?
F3A B1 F2A 115.7(5) . . ?
F3A B1 F4A 110.2(3) . . ?
F4A B1 F1A 104.1(2) . . ?
F1B B1 F3B 113.2(5) . . ?
F1B B1 F4B 116.1(4) . . ?
F1B B1 F2B 114.6(6) . . ?
F4B B1 F3B 105.2(4) . . ?
F4B B1 F2B 102.1(7) . . ?
F2B B1 F3B 104.1(7) . . ?

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 C1 C2 C3 -104.79(9) . . . . ?
S1 C1 C2 C8 4.20(15) . . . . ?
S1 C1 C3 C2 106.41(10) . . . . ?
S1 C1 C3 C4 -2.60(16) . . . . ?
S1 C1 C9 O1 -179.36(8) . . . . ?
S1 C1 C9 O2 2.04(17) . . . . ?
S1 C12 C13 C14 -0.24(13) . . . . ?
S1 C12 C13 C20 179.89(9) . . . . ?
S1 C12 C23 C22 -179.87(10) . . . . ?
S1 C15 C16 C17 174.54(11) . . . . ?
C1 S1 C12 C13 111.03(9) . . . . ?
C1 S1 C12 C23 -70.90(12) . . . . ?
C1 S1 C15 C14 -110.72(9) . . . . ?
C1 S1 C15 C16 74.73(12) . . . . ?
C1 C2 C3 C4 113.08(11) . . . . ?
C1 C2 C8 C7 -140.79(11) . . . . ?
C1 C3 C4 C5 142.07(12) . . . . ?
C2 C1 C3 C4 -109.01(13) . . . . ?
C2 C1 C9 O1 -31.64(15) . . . . ?
C2 C1 C9 O2 149.76(12) . . . . ?
C2 C3 C4 C5 69.28(14) . . . . ?
C3 C1 C2 C8 108.99(13) . . . . ?
C3 C1 C9 O1 35.73(15) . . . . ?
C3 C1 C9 O2 -142.86(12) . . . . ?
C3 C2 C8 C7 -67.07(14) . . . . ?
C3 C4 C5 C6 -81.56(14) . . . . ?
C4 C5 C6 C7 61.47(16) . . . . ?
C5 C6 C7 C8 -61.60(17) . . . . ?
C6 C7 C8 C2 80.89(14) . . . . ?
C8 C2 C3 C1 -114.18(11) . . . . ?
C8 C2 C3 C4 -1.11(15) . . . . ?
C9 O1 C10 C11 -164.41(12) . . . . ?
C9 C1 C2 C3 107.67(12) . . . . ?
C9 C1 C2 C8 -143.34(11) . . . . ?
C9 C1 C3 C2 -108.57(11) . . . . ?
C9 C1 C3 C4 142.42(12) . . . . ?
C10 O1 C9 O2 -6.69(18) . . . . ?
C10 O1 C9 C1 174.73(10) . . . . ?
C12 S1 C1 C2 162.16(8) . . . . ?
C12 S1 C1 C3 97.14(9) . . . . ?
C12 S1 C1 C9 -49.05(10) . . . . ?
C12 S1 C15 C14 -3.07(10) . . . . ?
C12 S1 C15 C16 -177.63(12) . . . . ?
C12 C13 C14 C15 -2.13(15) . . . . ?
C12 C13 C14 C19 176.77(12) . . . . ?
C12 C13 C20 C21 -0.27(18) . . . . ?
C13 C12 C23 C22 -2.05(18) . . . . ?
C13 C14 C15 S1 3.48(13) . . . . ?
C13 C14 C15 C16 178.10(12) . . . . ?
C13 C14 C19 C18 -178.23(12) . . . . ?
C13 C20 C21 C22 -0.9(2) . . . . ?
C14 C13 C20 C21 179.88(12) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C15 S1 C1 C2 -99.98(9) . . . . ?
C15 S1 C1 C3 -164.99(9) . . . . ?
C15 S1 C1 C9 48.81(11) . . . . ?
C15 S1 C12 C13 1.87(9) . . . . ?
C15 S1 C12 C23 179.94(11) . . . . ?
C15 C14 C19 C18 0.63(19) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C14 -0.2(2) . . . . ?
C19 C14 C15 S1 -175.55(10) . . . . ?
C19 C14 C15 C16 -0.93(19) . . . . ?
C20 C13 C14 C15 177.72(12) . . . . ?
C20 C13 C14 C19 -3.4(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C12 0.83(19) . . . . ?
C23 C12 C13 C14 -178.34(11) . . . . ?
C23 C12 C13 C20 1.79(19) . . . . ?

####################################################################### 
# 
# 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_2134_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332871'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V130 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-11-03
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_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
 C21-H21A = C21-H21B
 0.99 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31 H25 F3 O5 S2'
_chemical_formula_moiety         'C30 H25 O2 S, C F3 O3 S'
_chemical_formula_weight         598.63
_chemical_melting_point          ?
_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'
_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                   12.1265(5)
_cell_length_b                   11.7452(5)
_cell_length_c                   19.7744(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.223(2)
_cell_angle_gamma                90
_cell_volume                     2704.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      2.465
_cell_measurement_theta_max      32.581
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of acetonitrile and diethylether by solvent layering.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.264
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1373 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7888.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.935
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            172291
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         32.634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9833
_reflns_number_gt                9285
_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 BIS V6.2.15/2021-03-16 and APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0531P)²+0.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9833
_refine_ls_number_parameters     377
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.19672(2) 0.41315(2) 0.53046(2) 0.01315(5) Uani 1 1 d . . . . .
O1 O 0.37875(5) 0.59312(6) 0.58695(4) 0.01877(12) Uani 1 1 d . . . . .
O2 O 0.52697(6) 0.48261(7) 0.57973(5) 0.02834(16) Uani 1 1 d . . . . .
C1 C 0.18350(7) 0.51243(7) 0.46095(4) 0.01402(13) Uani 1 1 d . . . . .
C2 C 0.13128(7) 0.61317(7) 0.47422(4) 0.01486(13) Uani 1 1 d . . . . .
C3 C 0.10839(7) 0.61363(7) 0.54317(4) 0.01462(13) Uani 1 1 d . . . . .
C4 C 0.14246(6) 0.51246(7) 0.58100(4) 0.01422(13) Uani 1 1 d . . . . .
C5 C 0.12588(7) 0.49092(8) 0.64652(4) 0.01647(14) Uani 1 1 d . . . . .
H5 H 0.147169 0.420268 0.669908 0.020 Uiso 1 1 calc R U . . .
C6 C 0.07653(7) 0.57779(8) 0.67642(5) 0.01862(15) Uani 1 1 d . . . . .
H6 H 0.064764 0.566928 0.721507 0.022 Uiso 1 1 calc R U . . .
C7 C 0.04428(7) 0.68037(8) 0.64089(5) 0.01927(15) Uani 1 1 d . . . . .
H7 H 0.012106 0.738848 0.662634 0.023 Uiso 1 1 calc R U . . .
C8 C 0.05829(7) 0.69893(8) 0.57398(5) 0.01774(15) Uani 1 1 d . . . . .
H8 H 0.034122 0.768460 0.549836 0.021 Uiso 1 1 calc R U . . .
C9 C 0.10730(8) 0.69729(8) 0.42232(5) 0.01926(15) Uani 1 1 d . . . . .
H9 H 0.071047 0.766315 0.429200 0.023 Uiso 1 1 calc R U . . .
C10 C 0.13748(8) 0.67827(8) 0.36010(5) 0.02202(17) Uani 1 1 d . . . . .
H10 H 0.121058 0.735107 0.324501 0.026 Uiso 1 1 calc R U . . .
C11 C 0.19106(8) 0.57800(8) 0.34900(5) 0.02072(16) Uani 1 1 d . . . . .
H11 H 0.212199 0.568216 0.306584 0.025 Uiso 1 1 calc R U . . .
C12 C 0.21413(7) 0.49149(8) 0.39961(4) 0.01710(14) Uani 1 1 d . . . . .
H12 H 0.249033 0.421875 0.392316 0.021 Uiso 1 1 calc R U . . .
C13 C 0.34743(6) 0.39495(7) 0.57123(4) 0.01369(13) Uani 1 1 d . . . . .
C14 C 0.37739(7) 0.29417(7) 0.62553(4) 0.01323(13) Uani 1 1 d . . . . .
C15 C 0.28227(7) 0.22646(7) 0.64259(4) 0.01365(13) Uani 1 1 d . . . . .
C16 C 0.21256(7) 0.15162(7) 0.59355(4) 0.01712(14) Uani 1 1 d . . . . .
H16 H 0.222962 0.144828 0.547853 0.021 Uiso 1 1 calc R U . . .
C17 C 0.12822(8) 0.08720(8) 0.61126(5) 0.02024(16) Uani 1 1 d . . . . .
H17 H 0.081597 0.036887 0.577560 0.024 Uiso 1 1 calc R U . . .
C18 C 0.11181(8) 0.09598(8) 0.67784(5) 0.02113(16) Uani 1 1 d . . . . .
H18 H 0.054132 0.052020 0.689697 0.025 Uiso 1 1 calc R U . . .
C19 C 0.18058(8) 0.16973(8) 0.72705(5) 0.02073(16) Uani 1 1 d . . . . .
H19 H 0.169605 0.176247 0.772622 0.025 Uiso 1 1 calc R U . . .
C20 C 0.26543(8) 0.23404(7) 0.70975(4) 0.01734(14) Uani 1 1 d . . . . .
H20 H 0.312376 0.283552 0.743853 0.021 Uiso 1 1 calc R U . . .
C21 C 0.39511(7) 0.28241(8) 0.55389(4) 0.01693(14) Uani 1 1 d D . . . .
H21A H 0.3463(11) 0.2357(11) 0.5197(7) 0.020 Uiso 1 1 d D U . . .
H21B H 0.4724(10) 0.2887(12) 0.5500(7) 0.020 Uiso 1 1 d D U . . .
C22 C 0.48226(7) 0.31389(7) 0.68667(4) 0.01422(13) Uani 1 1 d . . . . .
C23 C 0.49675(8) 0.41138(7) 0.72848(5) 0.01773(15) Uani 1 1 d . . . . .
H23 H 0.437776 0.467208 0.720059 0.021 Uiso 1 1 calc R U . . .
C24 C 0.59789(8) 0.42717(8) 0.78278(5) 0.02187(17) Uani 1 1 d . . . . .
H24 H 0.608259 0.494362 0.810594 0.026 Uiso 1 1 calc R U . . .
C25 C 0.68327(8) 0.34441(9) 0.79603(5) 0.02350(18) Uani 1 1 d . . . . .
H25 H 0.752517 0.355552 0.832417 0.028 Uiso 1 1 calc R U . . .
C26 C 0.66721(8) 0.24548(9) 0.75602(5) 0.02329(17) Uani 1 1 d . . . . .
H26 H 0.724516 0.187906 0.766060 0.028 Uiso 1 1 calc R U . . .
C27 C 0.56727(7) 0.23041(8) 0.70119(5) 0.01866(15) Uani 1 1 d . . . . .
H27 H 0.557062 0.162979 0.673598 0.022 Uiso 1 1 calc R U . . .
C28 C 0.42848(7) 0.49523(7) 0.57955(4) 0.01579(14) Uani 1 1 d . . . . .
C29 C 0.45007(8) 0.69581(8) 0.59359(5) 0.02168(16) Uani 1 1 d . . . . .
H29A H 0.521819 0.678308 0.581117 0.026 Uiso 1 1 calc R U . . .
H29B H 0.470606 0.724106 0.642690 0.026 Uiso 1 1 calc R U . . .
C30 C 0.38224(9) 0.78435(9) 0.54451(6) 0.02723(19) Uani 1 1 d . . . . .
H30A H 0.363392 0.756018 0.496010 0.041 Uiso 1 1 calc R U . . .
H30B H 0.427864 0.854155 0.548417 0.041 Uiso 1 1 calc R U . . .
H30C H 0.311193 0.800670 0.557078 0.041 Uiso 1 1 calc R U . . .
S2 S 0.17641(2) 1.10667(2) 0.38223(2) 0.01888(5) Uani 1 1 d . . . . .
F1 F 0.36250(8) 1.04852(8) 0.34823(5) 0.0459(2) Uani 1 1 d . . . . .
F2 F 0.37296(6) 1.02441(7) 0.45798(5) 0.03918(18) Uani 1 1 d . . . . .
F3 F 0.27341(8) 0.90801(6) 0.37976(5) 0.04104(19) Uani 1 1 d . . . . .
O3 O 0.12073(7) 1.05783(9) 0.43086(4) 0.03278(18) Uani 1 1 d . . . . .
O4 O 0.11477(8) 1.09472(7) 0.30871(4) 0.02919(16) Uani 1 1 d . . . . .
O5 O 0.22681(7) 1.21755(6) 0.40209(4) 0.03041(17) Uani 1 1 d . . . . .
C31 C 0.30253(9) 1.01731(8) 0.39254(6) 0.02512(18) Uani 1 1 d . . . . .


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
S1 C1 1.7752(8) . ?
S1 C4 1.7775(9) . ?
S1 C13 1.7924(8) . ?
O1 C28 1.3252(11) . ?
O1 C29 1.4685(11) . ?
O2 C28 1.2025(10) . ?
C1 C2 1.4009(12) . ?
C1 C12 1.3863(11) . ?
C2 C3 1.4654(12) . ?
C2 C9 1.3955(11) . ?
C3 C4 1.4035(11) . ?
C3 C8 1.3968(12) . ?
C4 C5 1.3887(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.3951(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.3945(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3974(12) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3961(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.3918(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.3985(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.5710(11) . ?
C13 C21 1.5197(12) . ?
C13 C28 1.5133(12) . ?
C14 C15 1.5147(11) . ?
C14 C21 1.4973(11) . ?
C14 C22 1.5079(11) . ?
C15 C16 1.4034(11) . ?
C15 C20 1.4017(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.3933(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.3891(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.3926(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3940(12) . ?
C20 H20 0.9500 . ?
C21 H21A 0.940(12) . ?
C21 H21B 0.965(12) . ?
C22 C23 1.3945(12) . ?
C22 C27 1.3932(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.3985(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.3906(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.3885(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.3934(12) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5011(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S2 O3 1.4395(9) . ?
S2 O4 1.4438(8) . ?
S2 O5 1.4456(8) . ?
S2 C31 1.8188(10) . ?
F1 C31 1.3368(12) . ?
F2 C31 1.3392(14) . ?
F3 C31 1.3367(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.11(4) . . ?
C1 S1 C13 106.67(4) . . ?
C4 S1 C13 108.45(4) . . ?
C28 O1 C29 116.59(7) . . ?
C2 C1 S1 110.95(6) . . ?
C12 C1 S1 124.93(7) . . ?
C12 C1 C2 124.01(7) . . ?
C1 C2 C3 112.98(7) . . ?
C9 C2 C1 118.20(8) . . ?
C9 C2 C3 128.82(8) . . ?
C4 C3 C2 112.88(7) . . ?
C8 C3 C2 128.84(8) . . ?
C8 C3 C4 118.28(8) . . ?
C3 C4 S1 110.85(6) . . ?
C5 C4 S1 125.30(7) . . ?
C5 C4 C3 123.63(8) . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 116.95(8) . . ?
C6 C5 H5 121.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.76(8) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.38(8) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 118.94(8) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C2 C9 H9 120.6 . . ?
C2 C9 C10 118.86(8) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.55(8) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.72(8) . . ?
C12 C11 H11 119.6 . . ?
C1 C12 C11 116.64(8) . . ?
C1 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C14 C13 S1 114.16(5) . . ?
C21 C13 S1 113.99(6) . . ?
C21 C13 C14 57.93(5) . . ?
C28 C13 S1 120.38(6) . . ?
C28 C13 C14 119.54(6) . . ?
C28 C13 C21 115.15(7) . . ?
C15 C14 C13 120.18(6) . . ?
C21 C14 C13 59.32(5) . . ?
C21 C14 C15 118.81(7) . . ?
C21 C14 C22 117.45(7) . . ?
C22 C14 C13 114.49(7) . . ?
C22 C14 C15 115.23(7) . . ?
C16 C15 C14 121.61(7) . . ?
C20 C15 C14 119.95(7) . . ?
C20 C15 C16 118.39(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.61(8) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.50(8) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.48(8) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.29(8) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.73(8) . . ?
C19 C20 H20 119.6 . . ?
C13 C21 H21A 117.8(9) . . ?
C13 C21 H21B 113.0(8) . . ?
C14 C21 C13 62.75(5) . . ?
C14 C21 H21A 120.4(9) . . ?
C14 C21 H21B 117.9(8) . . ?
H21A C21 H21B 114.7(12) . . ?
C23 C22 C14 122.68(7) . . ?
C27 C22 C14 117.83(7) . . ?
C27 C22 C23 119.49(8) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.15(8) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.94(9) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.94(8) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.18(8) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.24(9) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O1 C28 C13 112.67(7) . . ?
O2 C28 O1 126.08(8) . . ?
O2 C28 C13 121.24(8) . . ?
O1 C29 H29A 110.1 . . ?
O1 C29 H29B 110.1 . . ?
O1 C29 C30 107.97(7) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 S2 O4 115.24(5) . . ?
O3 S2 O5 114.79(5) . . ?
O3 S2 C31 103.40(5) . . ?
O4 S2 O5 114.94(5) . . ?
O4 S2 C31 103.84(5) . . ?
O5 S2 C31 102.18(5) . . ?
F1 C31 S2 111.27(7) . . ?
F1 C31 F2 107.42(9) . . ?
F2 C31 S2 111.20(7) . . ?
F3 C31 S2 111.32(8) . . ?
F3 C31 F1 107.63(9) . . ?
F3 C31 F2 107.81(9) . . ?

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 C1 C2 C3 3.80(9) . . . . ?
S1 C1 C2 C9 -175.69(6) . . . . ?
S1 C1 C12 C11 176.34(6) . . . . ?
S1 C4 C5 C6 -176.62(6) . . . . ?
S1 C13 C14 C15 -3.47(9) . . . . ?
S1 C13 C14 C21 104.17(7) . . . . ?
S1 C13 C14 C22 -147.24(6) . . . . ?
S1 C13 C21 C14 -104.47(6) . . . . ?
S1 C13 C28 O1 30.35(10) . . . . ?
S1 C13 C28 O2 -150.32(8) . . . . ?
C1 S1 C4 C3 4.16(6) . . . . ?
C1 S1 C4 C5 178.86(7) . . . . ?
C1 S1 C13 C14 -169.82(6) . . . . ?
C1 S1 C13 C21 -105.76(6) . . . . ?
C1 S1 C13 C28 37.38(7) . . . . ?
C1 C2 C3 C4 -0.68(10) . . . . ?
C1 C2 C3 C8 179.72(8) . . . . ?
C1 C2 C9 C10 -0.81(12) . . . . ?
C2 C1 C12 C11 0.38(12) . . . . ?
C2 C3 C4 S1 -2.76(8) . . . . ?
C2 C3 C4 C5 -177.56(7) . . . . ?
C2 C3 C8 C7 179.67(8) . . . . ?
C2 C9 C10 C11 -0.27(14) . . . . ?
C3 C2 C9 C10 179.79(8) . . . . ?
C3 C4 C5 C6 -2.57(12) . . . . ?
C4 S1 C1 C2 -4.55(6) . . . . ?
C4 S1 C1 C12 179.04(7) . . . . ?
C4 S1 C13 C14 92.11(6) . . . . ?
C4 S1 C13 C21 156.17(6) . . . . ?
C4 S1 C13 C28 -60.69(7) . . . . ?
C4 C3 C8 C7 0.09(12) . . . . ?
C4 C5 C6 C7 0.93(12) . . . . ?
C5 C6 C7 C8 1.13(13) . . . . ?
C6 C7 C8 C3 -1.64(13) . . . . ?
C8 C3 C4 S1 176.89(6) . . . . ?
C8 C3 C4 C5 2.08(12) . . . . ?
C9 C2 C3 C4 178.74(8) . . . . ?
C9 C2 C3 C8 -0.86(14) . . . . ?
C9 C10 C11 C12 1.46(14) . . . . ?
C10 C11 C12 C1 -1.48(13) . . . . ?
C12 C1 C2 C3 -179.74(7) . . . . ?
C12 C1 C2 C9 0.76(12) . . . . ?
C13 S1 C1 C2 -114.53(6) . . . . ?
C13 S1 C1 C12 69.06(8) . . . . ?
C13 S1 C4 C3 112.51(6) . . . . ?
C13 S1 C4 C5 -72.79(8) . . . . ?
C13 C14 C15 C16 70.68(10) . . . . ?
C13 C14 C15 C20 -112.08(9) . . . . ?
C13 C14 C22 C23 52.10(11) . . . . ?
C13 C14 C22 C27 -127.87(8) . . . . ?
C14 C13 C28 O1 -121.01(8) . . . . ?
C14 C13 C28 O2 58.33(11) . . . . ?
C14 C15 C16 C17 177.72(8) . . . . ?
C14 C15 C20 C19 -178.05(8) . . . . ?
C14 C22 C23 C24 -177.46(8) . . . . ?
C14 C22 C27 C26 178.47(8) . . . . ?
C15 C14 C21 C13 109.93(8) . . . . ?
C15 C14 C22 C23 -93.51(10) . . . . ?
C15 C14 C22 C27 86.51(9) . . . . ?
C15 C16 C17 C18 -0.03(13) . . . . ?
C16 C15 C20 C19 -0.73(12) . . . . ?
C16 C17 C18 C19 -0.11(14) . . . . ?
C17 C18 C19 C20 -0.17(14) . . . . ?
C18 C19 C20 C15 0.60(14) . . . . ?
C20 C15 C16 C17 0.45(12) . . . . ?
C21 C13 C14 C15 -107.64(8) . . . . ?
C21 C13 C14 C22 108.59(8) . . . . ?
C21 C13 C28 O1 173.09(7) . . . . ?
C21 C13 C28 O2 -7.58(12) . . . . ?
C21 C14 C15 C16 1.40(11) . . . . ?
C21 C14 C15 C20 178.64(7) . . . . ?
C21 C14 C22 C23 118.83(9) . . . . ?
C21 C14 C22 C27 -61.15(10) . . . . ?
C22 C14 C15 C16 -145.80(8) . . . . ?
C22 C14 C15 C20 31.44(10) . . . . ?
C22 C14 C21 C13 -103.58(8) . . . . ?
C22 C23 C24 C25 -1.28(14) . . . . ?
C23 C22 C27 C26 -1.51(13) . . . . ?
C23 C24 C25 C26 -0.98(15) . . . . ?
C24 C25 C26 C27 1.99(15) . . . . ?
C25 C26 C27 C22 -0.74(14) . . . . ?
C27 C22 C23 C24 2.51(13) . . . . ?
C28 O1 C29 C30 132.57(9) . . . . ?
C28 C13 C14 C15 149.57(7) . . . . ?
C28 C13 C14 C21 -102.79(8) . . . . ?
C28 C13 C14 C22 5.80(10) . . . . ?
C28 C13 C21 C14 110.40(7) . . . . ?
C29 O1 C28 O2 2.20(13) . . . . ?
C29 O1 C28 C13 -178.50(7) . . . . ?
O3 S2 C31 F1 177.38(8) . . . . ?
O3 S2 C31 F2 -62.91(8) . . . . ?
O3 S2 C31 F3 57.33(9) . . . . ?
O4 S2 C31 F1 56.71(9) . . . . ?
O4 S2 C31 F2 176.42(7) . . . . ?
O4 S2 C31 F3 -63.35(9) . . . . ?
O5 S2 C31 F1 -63.13(9) . . . . ?
O5 S2 C31 F2 56.58(8) . . . . ?
O5 S2 C31 F3 176.82(8) . . . . ?

####################################################################### 
# 
# 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_1979_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332880'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V119 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-05-10
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-H21B = C21-H21A
 0.99 with sigma of 0.02
 C22-H22 = C14-H14
 1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H20 B Br F4 O2 S'
_chemical_formula_moiety         'C25 H20 Br O2 S, B F4'
_chemical_formula_weight         551.19
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   8.9043(10)
_cell_length_b                   11.4746(13)
_cell_length_c                   12.2940(12)
_cell_angle_alpha                92.737(3)
_cell_angle_beta                 99.024(3)
_cell_angle_gamma                111.462(3)
_cell_volume                     1147.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.408
_cell_measurement_theta_max      30.518
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0973 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6580.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.911
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            63014
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7033
_reflns_number_gt                6369
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0324P)²+0.8116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7033
_refine_ls_number_parameters     320
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Br Br -0.2901 2.4595 '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'

_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_
_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
Br1 Br 0.60893(2) 0.65256(2) 0.04755(2) 0.02587(5) Uani 1 1 d . . . . .
S1 S 0.27147(4) 0.60410(3) 0.36629(3) 0.01273(6) Uani 1 1 d . . . . .
O1 O 0.21462(13) 0.86700(10) 0.30779(8) 0.01774(19) Uani 1 1 d . . . . .
O2 O 0.22753(13) 0.77982(10) 0.14292(8) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.12618(16) 0.63776(12) 0.43276(11) 0.0138(2) Uani 1 1 d . . . . .
C2 C -0.03123(16) 0.58539(12) 0.36742(11) 0.0139(2) Uani 1 1 d . . . . .
C3 C -0.03709(16) 0.51535(12) 0.26325(11) 0.0139(2) Uani 1 1 d . . . . .
C4 C 0.11703(15) 0.51629(12) 0.25059(11) 0.0132(2) Uani 1 1 d . . . . .
C5 C 0.14271(17) 0.45240(12) 0.16118(11) 0.0160(2) Uani 1 1 d . . . . .
H5 H 0.248742 0.454394 0.155383 0.019 Uiso 1 1 calc R U . . .
C6 C 0.00486(18) 0.38509(13) 0.08025(12) 0.0185(3) Uani 1 1 d . . . . .
H6 H 0.016592 0.340015 0.017382 0.022 Uiso 1 1 calc R U . . .
C7 C -0.15011(17) 0.38291(13) 0.09016(12) 0.0181(2) Uani 1 1 d . . . . .
H7 H -0.241988 0.336506 0.033694 0.022 Uiso 1 1 calc R U . . .
C8 C -0.17289(16) 0.44731(12) 0.18109(11) 0.0163(2) Uani 1 1 d . . . . .
H8 H -0.279055 0.444919 0.187018 0.020 Uiso 1 1 calc R U . . .
C9 C -0.16077(17) 0.60119(13) 0.40856(12) 0.0170(2) Uani 1 1 d . . . . .
H9 H -0.269354 0.566078 0.366535 0.020 Uiso 1 1 calc R U . . .
C10 C -0.12858(18) 0.66913(13) 0.51206(12) 0.0187(3) Uani 1 1 d . . . . .
H10 H -0.215865 0.681914 0.539706 0.022 Uiso 1 1 calc R U . . .
C11 C 0.02965(18) 0.71889(13) 0.57606(12) 0.0182(3) Uani 1 1 d . . . . .
H11 H 0.048072 0.764110 0.646812 0.022 Uiso 1 1 calc R U . . .
C12 C 0.16107(17) 0.70310(12) 0.53752(11) 0.0160(2) Uani 1 1 d . . . . .
H12 H 0.268917 0.735393 0.580737 0.019 Uiso 1 1 calc R U . . .
C13 C 0.37857(15) 0.74864(12) 0.31186(11) 0.0133(2) Uani 1 1 d . . . . .
C14 C 0.54212(16) 0.75402(12) 0.28428(11) 0.0145(2) Uani 1 1 d D . . . .
C15 C 0.60308(16) 0.84266(12) 0.20235(11) 0.0152(2) Uani 1 1 d . . . . .
C16 C 0.63435(17) 0.81815(13) 0.09857(12) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.6863(2) 0.91448(14) 0.03212(13) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.708348 0.897669 -0.038848 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7054(2) 1.03597(14) 0.07119(13) 0.0231(3) Uani 1 1 d . . . . .
H18 H 0.738914 1.101817 0.025561 0.028 Uiso 1 1 calc R U . . .
C19 C 0.67642(18) 1.06297(13) 0.17610(12) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.689521 1.146132 0.201857 0.023 Uiso 1 1 calc R U . . .
C20 C 0.62796(16) 0.96571(12) 0.24211(11) 0.0155(2) Uani 1 1 d . . . . .
C21 C 0.60065(17) 0.97225(13) 0.36079(12) 0.0173(2) Uani 1 1 d D . . . .
C22 C 0.53831(16) 0.83478(12) 0.38476(11) 0.0155(2) Uani 1 1 d D . . . .
C23 C 0.26597(16) 0.79981(12) 0.24217(11) 0.0140(2) Uani 1 1 d . . . . .
C24 C 0.0993(2) 0.91921(15) 0.25291(14) 0.0243(3) Uani 1 1 d . . . . .
H24A H 0.005734 0.852220 0.203636 0.029 Uiso 1 1 calc R U . . .
H24B H 0.154601 0.985440 0.207784 0.029 Uiso 1 1 calc R U . . .
C25 C 0.0400(2) 0.97396(16) 0.34280(15) 0.0276(3) Uani 1 1 d . . . . .
H25A H -0.038846 1.009350 0.309413 0.041 Uiso 1 1 calc R U . . .
H25B H 0.133592 1.040649 0.390424 0.041 Uiso 1 1 calc R U . . .
H25C H -0.013424 0.907625 0.387232 0.041 Uiso 1 1 calc R U . . .
F1 F 0.25430(11) 0.24801(9) 0.27502(9) 0.0283(2) Uani 1 1 d . . . . .
F2 F 0.47701(13) 0.32305(12) 0.41564(8) 0.0349(2) Uani 1 1 d . . . . .
F3 F 0.47185(11) 0.42798(9) 0.26524(8) 0.0272(2) Uani 1 1 d . . . . .
F4 F 0.49857(15) 0.23831(12) 0.25151(11) 0.0433(3) Uani 1 1 d . . . . .
B1 B 0.4235(2) 0.30761(16) 0.30004(14) 0.0197(3) Uani 1 1 d . . . . .
H14 H 0.565(2) 0.6786(15) 0.2893(16) 0.024 Uiso 1 1 d D U . . .
H21A H 0.698(2) 1.0179(18) 0.4156(15) 0.024 Uiso 1 1 d D U . . .
H21B H 0.525(2) 1.0141(18) 0.3714(16) 0.024 Uiso 1 1 d D U . . .
H22 H 0.563(2) 0.8136(19) 0.4591(13) 0.024 Uiso 1 1 d D U . . .


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
Br1 C16 1.8926(14) . ?
S1 C1 1.7770(13) . ?
S1 C4 1.7791(13) . ?
S1 C13 1.8046(13) . ?
O1 C23 1.3298(16) . ?
O1 C24 1.4633(17) . ?
O2 C23 1.2014(17) . ?
C1 C2 1.3984(19) . ?
C1 C12 1.3889(18) . ?
C2 C3 1.4625(18) . ?
C2 C9 1.3951(18) . ?
C3 C4 1.4014(17) . ?
C3 C8 1.3938(19) . ?
C4 C5 1.3866(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3924(19) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3956(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.5267(17) . ?
C13 C22 1.5133(18) . ?
C13 C23 1.5144(18) . ?
C14 C15 1.4863(18) . ?
C14 C22 1.5207(19) . ?
C14 H14 0.962(14) . ?
C15 C16 1.3853(19) . ?
C15 C20 1.3974(18) . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3908(18) . ?
C20 C21 1.5192(19) . ?
C21 C22 1.5291(19) . ?
C21 H21A 0.962(15) . ?
C21 H21B 0.978(14) . ?
C22 H22 0.970(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.501(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
F1 B1 1.3827(19) . ?
F2 B1 1.4071(19) . ?
F3 B1 1.3982(18) . ?
F4 B1 1.3801(18) . ?

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 S1 C4 91.85(6) . . ?
C1 S1 C13 104.45(6) . . ?
C4 S1 C13 102.52(6) . . ?
C23 O1 C24 116.26(11) . . ?
C2 C1 S1 111.07(10) . . ?
C12 C1 S1 125.11(10) . . ?
C12 C1 C2 123.78(12) . . ?
C1 C2 C3 113.20(11) . . ?
C9 C2 C1 118.41(12) . . ?
C9 C2 C3 128.36(12) . . ?
C4 C3 C2 112.73(11) . . ?
C8 C3 C2 128.75(12) . . ?
C8 C3 C4 118.47(12) . . ?
C3 C4 S1 111.15(10) . . ?
C5 C4 S1 124.99(10) . . ?
C5 C4 C3 123.82(12) . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.53(12) . . ?
C6 C5 H5 121.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.01(13) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.38(13) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 120.6 . . ?
C7 C8 C3 118.79(12) . . ?
C7 C8 H8 120.6 . . ?
C2 C9 H9 120.5 . . ?
C10 C9 C2 119.03(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.23(12) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.91(13) . . ?
C12 C11 H11 119.5 . . ?
C1 C12 C11 116.61(13) . . ?
C1 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C14 C13 S1 112.30(9) . . ?
C22 C13 S1 115.23(9) . . ?
C22 C13 C14 60.03(9) . . ?
C22 C13 C23 121.84(11) . . ?
C23 C13 S1 113.83(9) . . ?
C23 C13 C14 123.29(11) . . ?
C13 C14 H14 116.9(12) . . ?
C15 C14 C13 113.89(11) . . ?
C15 C14 C22 105.85(11) . . ?
C15 C14 H14 121.8(12) . . ?
C22 C14 C13 59.55(8) . . ?
C22 C14 H14 123.3(12) . . ?
C16 C15 C14 129.28(12) . . ?
C16 C15 C20 119.88(12) . . ?
C20 C15 C14 110.84(12) . . ?
C15 C16 Br1 119.72(10) . . ?
C15 C16 C17 120.57(13) . . ?
C17 C16 Br1 119.70(11) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.99(14) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.34(13) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.69(13) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C21 110.76(11) . . ?
C19 C20 C15 120.46(13) . . ?
C19 C20 C21 128.74(12) . . ?
C20 C21 C22 104.17(11) . . ?
C20 C21 H21A 115.3(12) . . ?
C20 C21 H21B 112.8(12) . . ?
C22 C21 H21A 107.4(12) . . ?
C22 C21 H21B 113.3(12) . . ?
H21A C21 H21B 104.0(17) . . ?
C13 C22 C14 60.42(8) . . ?
C13 C22 C21 115.52(11) . . ?
C13 C22 H22 117.3(12) . . ?
C14 C22 C21 108.07(11) . . ?
C14 C22 H22 120.8(12) . . ?
C21 C22 H22 120.4(12) . . ?
O1 C23 C13 109.59(11) . . ?
O2 C23 O1 125.90(12) . . ?
O2 C23 C13 124.49(12) . . ?
O1 C24 H24A 110.4 . . ?
O1 C24 H24B 110.4 . . ?
O1 C24 C25 106.82(13) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F1 B1 F2 109.57(12) . . ?
F1 B1 F3 110.18(12) . . ?
F3 B1 F2 107.17(13) . . ?
F4 B1 F1 111.22(14) . . ?
F4 B1 F2 108.62(13) . . ?
F4 B1 F3 109.97(13) . . ?

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
Br1 C16 C17 C18 -179.57(12) . . . . ?
S1 C1 C2 C3 0.96(14) . . . . ?
S1 C1 C2 C9 178.85(10) . . . . ?
S1 C1 C12 C11 -179.30(10) . . . . ?
S1 C4 C5 C6 177.78(10) . . . . ?
S1 C13 C14 C15 157.88(10) . . . . ?
S1 C13 C14 C22 -107.17(10) . . . . ?
S1 C13 C22 C14 102.27(10) . . . . ?
S1 C13 C22 C21 -160.60(9) . . . . ?
S1 C13 C23 O1 83.84(12) . . . . ?
S1 C13 C23 O2 -94.82(14) . . . . ?
C1 S1 C4 C3 0.75(10) . . . . ?
C1 S1 C4 C5 -176.81(12) . . . . ?
C1 S1 C13 C14 161.76(9) . . . . ?
C1 S1 C13 C22 95.57(10) . . . . ?
C1 S1 C13 C23 -52.17(11) . . . . ?
C1 C2 C3 C4 -0.41(15) . . . . ?
C1 C2 C3 C8 177.11(12) . . . . ?
C1 C2 C9 C10 0.61(19) . . . . ?
C2 C1 C12 C11 -1.90(19) . . . . ?
C2 C3 C4 S1 -0.34(13) . . . . ?
C2 C3 C4 C5 177.25(12) . . . . ?
C2 C3 C8 C7 -177.22(12) . . . . ?
C2 C9 C10 C11 -1.5(2) . . . . ?
C3 C2 C9 C10 178.14(12) . . . . ?
C3 C4 C5 C6 0.53(19) . . . . ?
C4 S1 C1 C2 -0.98(10) . . . . ?
C4 S1 C1 C12 176.70(12) . . . . ?
C4 S1 C13 C14 -102.99(10) . . . . ?
C4 S1 C13 C22 -169.19(9) . . . . ?
C4 S1 C13 C23 43.07(10) . . . . ?
C4 C3 C8 C7 0.17(18) . . . . ?
C4 C5 C6 C7 -0.15(19) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C3 0.2(2) . . . . ?
C8 C3 C4 S1 -178.14(10) . . . . ?
C8 C3 C4 C5 -0.55(19) . . . . ?
C9 C2 C3 C4 -178.04(12) . . . . ?
C9 C2 C3 C8 -0.5(2) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C10 C11 C12 C1 0.96(19) . . . . ?
C12 C1 C2 C3 -176.75(12) . . . . ?
C12 C1 C2 C9 1.13(19) . . . . ?
C13 S1 C1 C2 102.45(10) . . . . ?
C13 S1 C1 C12 -79.87(12) . . . . ?
C13 S1 C4 C3 -104.49(10) . . . . ?
C13 S1 C4 C5 77.95(12) . . . . ?
C13 C14 C15 C16 -119.08(15) . . . . ?
C13 C14 C15 C20 60.46(15) . . . . ?
C13 C14 C22 C21 -109.63(12) . . . . ?
C14 C13 C22 C21 97.13(12) . . . . ?
C14 C13 C23 O1 -134.32(12) . . . . ?
C14 C13 C23 O2 47.02(19) . . . . ?
C14 C15 C16 Br1 -3.0(2) . . . . ?
C14 C15 C16 C17 177.79(14) . . . . ?
C14 C15 C20 C19 -176.49(12) . . . . ?
C14 C15 C20 C21 5.43(16) . . . . ?
C15 C14 C22 C13 108.75(11) . . . . ?
C15 C14 C22 C21 -0.88(14) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C15 C20 C21 C22 -5.69(15) . . . . ?
C16 C15 C20 C19 3.1(2) . . . . ?
C16 C15 C20 C21 -174.98(12) . . . . ?
C16 C17 C18 C19 1.2(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C15 -2.3(2) . . . . ?
C18 C19 C20 C21 175.37(14) . . . . ?
C19 C20 C21 C22 176.43(14) . . . . ?
C20 C15 C16 Br1 177.47(10) . . . . ?
C20 C15 C16 C17 -1.7(2) . . . . ?
C20 C21 C22 C13 -61.37(14) . . . . ?
C20 C21 C22 C14 3.82(14) . . . . ?
C22 C13 C14 C15 -94.94(12) . . . . ?
C22 C13 C23 O1 -61.52(15) . . . . ?
C22 C13 C23 O2 119.82(15) . . . . ?
C22 C14 C15 C16 177.69(14) . . . . ?
C22 C14 C15 C20 -2.77(15) . . . . ?
C23 O1 C24 C25 171.89(12) . . . . ?
C23 C13 C14 C15 15.54(18) . . . . ?
C23 C13 C14 C22 110.48(14) . . . . ?
C23 C13 C22 C14 -112.81(13) . . . . ?
C23 C13 C22 C21 -15.68(17) . . . . ?
C24 O1 C23 O2 0.9(2) . . . . ?
C24 O1 C23 C13 -177.78(11) . . . . ?

####################################################################### 
# 
# 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_2036_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332881'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
''
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-07-03
_diffrn_source_power             0.07
_exptl_crystal_colour_primary    colourless
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1A-C13A \\sim F2A-C13A \\sim F3A-C13A
 with sigma of 0.02
 F2B-C13B \\sim F1B-C13B \\sim F3B-C13B
 with sigma of 0.02
 F5A-B1A \\sim F5B-B1B
 with sigma of 0.02
 F7A-B1A \\sim F7B-B1B
 with sigma of 0.02
 F4A-B1A \\sim F4B-B1B
 with sigma of 0.02
 F6A-B1A \\sim F6B-B1B
 with sigma of 0.02
 F5A-F7A \\sim F5B-F7B
 with sigma of 0.04
 F5A-F4A \\sim F5B-F4B
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 F7A-F4A \\sim F7B-F4B
 with sigma of 0.04
 F7A-F6A \\sim F7B-F6B
 with sigma of 0.04
 F4A-F6A \\sim F4B-F6B
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F4A, F5A, F6A, F7A, B1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F4B, F5B, F6B, F7B, B1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(C13B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=
 Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=
 Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C13A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(B1B)=1-FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(B1A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C15A(H15A), C15B(H15B), C16A(H16A), C16B(H16B)
5.b Secondary CH2 refined with riding coordinates:
 C23A(H23A,H23B), C23B(H23C,H23D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C18B(H18B), C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B), C21A(H21A),
 C21B(H21B), C22A(H22A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C23 H16 B F7 S'
_chemical_formula_moiety         'C23 H16 F3 S, B F4'
_chemical_formula_weight         468.23
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   9.3811(6)
_cell_length_b                   10.8726(11)
_cell_length_c                   12.1464(10)
_cell_angle_alpha                63.826(2)
_cell_angle_beta                 68.524(4)
_cell_angle_gamma                80.590(2)
_cell_volume                     1034.66(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.333
_cell_measurement_theta_max      32.557
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'from a mixture of methanol, dichloromethane and diethylether. Evaporated to dryness.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.9638.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.975
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            98974
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         32.580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7529
_reflns_number_gt                6958
_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 BIS V6.2.15/2021-03-15 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0500P)²+0.3819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7529
_refine_ls_number_parameters     453
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
S1 S 0.45026(3) 0.71131(2) 0.12446(2) 0.02378(6) Uani 1 1 d . . . . .
F1A F 0.3156(3) 0.6533(3) 0.4050(3) 0.0423(5) Uani 0.5428(17) 1 d D . P A 1
F1B F 0.4045(2) 0.4929(2) 0.43778(15) 0.0412(4) Uani 0.4572(17) 1 d D . P A 2
F2A F 0.12045(17) 0.65272(16) 0.35750(15) 0.0427(4) Uani 0.5428(17) 1 d D . P A
1
F2B F 0.1690(8) 0.4633(9) 0.4738(8) 0.0366(10) Uani 0.4572(17) 1 d D . P A 2
F3A F 0.2003(7) 0.4634(6) 0.4755(6) 0.0400(11) Uani 0.5428(17) 1 d D . P A 1
F3B F 0.2506(4) 0.6660(3) 0.3981(3) 0.0522(8) Uani 0.4572(17) 1 d D . P A 2
C1 C 0.58160(12) 0.74462(11) 0.18182(10) 0.02578(18) Uani 1 1 d . . . . .
C2 C 0.71278(13) 0.66851(13) 0.19552(11) 0.0317(2) Uani 1 1 d . . . . .
H2 H 0.736977 0.588392 0.179343 0.038 Uiso 1 1 calc R U . . .
C3 C 0.80680(14) 0.71575(15) 0.23415(13) 0.0365(2) Uani 1 1 d . . . . .
H3 H 0.897214 0.666260 0.246192 0.044 Uiso 1 1 calc R U . . .
C4 C 0.77076(15) 0.83440(15) 0.25550(12) 0.0364(2) Uani 1 1 d . . . . .
H4 H 0.836714 0.863864 0.282701 0.044 Uiso 1 1 calc R U . . .
C5 C 0.64011(14) 0.91111(13) 0.23793(11) 0.0320(2) Uani 1 1 d . . . . .
H5 H 0.617801 0.992774 0.251518 0.038 Uiso 1 1 calc R U . . .
C6 C 0.54323(12) 0.86588(11) 0.20020(10) 0.02593(18) Uani 1 1 d . . . . .
C7 C 0.40346(12) 0.93019(10) 0.17206(10) 0.02468(17) Uani 1 1 d . . . . .
C8 C 0.33809(11) 0.85781(10) 0.13172(10) 0.02440(17) Uani 1 1 d . . . . .
C9 C 0.20637(12) 0.89898(11) 0.09777(11) 0.02864(19) Uani 1 1 d . . . . .
H9 H 0.166028 0.848051 0.069307 0.034 Uiso 1 1 calc R U . . .
C10 C 0.13633(13) 1.01870(12) 0.10752(12) 0.0319(2) Uani 1 1 d . . . . .
H10 H 0.045193 1.050184 0.086282 0.038 Uiso 1 1 calc R U . . .
C11 C 0.19811(14) 1.09287(11) 0.14798(11) 0.0321(2) Uani 1 1 d . . . . .
H11 H 0.148098 1.174117 0.154040 0.039 Uiso 1 1 calc R U . . .
C12 C 0.33150(13) 1.05052(11) 0.17971(11) 0.0293(2) Uani 1 1 d . . . . .
H12 H 0.373011 1.102710 0.206213 0.035 Uiso 1 1 calc R U . . .
C13A C 0.2501(3) 0.5809(3) 0.3738(3) 0.0282(5) Uani 0.5428(17) 1 d D . P A 1
C13B C 0.2909(4) 0.5423(3) 0.3935(3) 0.0283(6) Uani 0.4572(17) 1 d D . P A 2
C14 C 0.34013(13) 0.56207(10) 0.25227(10) 0.02754(19) Uani 1 1 d . . . . .
C15A C 0.2380(3) 0.5150(2) 0.1953(2) 0.0280(4) Uani 0.5428(17) 1 d . . P A 1
H15A H 0.244040 0.572562 0.102865 0.034 Uiso 0.5428(17) 1 calc R U P A 1
C15B C 0.4411(4) 0.4394(2) 0.2427(3) 0.0315(5) Uani 0.4572(17) 1 d . . P A 2
H15B H 0.547421 0.456481 0.178469 0.038 Uiso 0.4572(17) 1 calc R U P A 2
C16A C 0.3804(3) 0.43475(18) 0.21885(19) 0.0213(3) Uani 0.5428(17) 1 d . . P A
1
H16A H 0.472402 0.438714 0.142309 0.026 Uiso 0.5428(17) 1 calc R U P A 1
C16B C 0.3095(4) 0.4835(3) 0.1934(2) 0.0280(5) Uani 0.4572(17) 1 d . . P A 2
H16B H 0.327873 0.524927 0.097734 0.034 Uiso 0.4572(17) 1 calc R U P A 2
C17A C 0.3243(3) 0.2986(2) 0.3261(2) 0.0264(4) Uani 0.5428(17) 1 d . . P A 1
C17B C 0.1891(4) 0.3771(3) 0.2837(3) 0.0342(6) Uani 0.4572(17) 1 d . . P A 2
C18A C 0.1642(3) 0.2911(3) 0.3608(3) 0.0343(5) Uani 0.5428(17) 1 d . . P A 1
C18B C 0.0457(4) 0.3754(3) 0.2792(3) 0.0412(6) Uani 0.4572(17) 1 d . . P A 2
H18B H 0.012720 0.446208 0.212311 0.049 Uiso 0.4572(17) 1 calc R U P A 2
C19A C 0.0877(5) 0.1719(5) 0.4607(5) 0.0456(10) Uani 0.5428(17) 1 d . . P A 1
H19A H -0.020403 0.165753 0.486612 0.055 Uiso 0.5428(17) 1 calc R U P A 1
C19B C -0.0514(4) 0.2651(4) 0.3773(4) 0.0537(9) Uani 0.4572(17) 1 d . . P A 2
H19B H -0.151985 0.260865 0.377645 0.064 Uiso 0.4572(17) 1 calc R U P A 2
C20A C 0.1710(4) 0.0628(3) 0.5215(2) 0.0472(7) Uani 0.5428(17) 1 d . . P A 1
H20A H 0.119241 -0.018766 0.589145 0.057 Uiso 0.5428(17) 1 calc R U P A 1
C20B C 0.0004(7) 0.1627(4) 0.4732(4) 0.0636(14) Uani 0.4572(17) 1 d . . P A 2
H20B H -0.066850 0.090256 0.540316 0.076 Uiso 0.4572(17) 1 calc R U P A 2
C21A C 0.3289(4) 0.0703(2) 0.4855(2) 0.0434(6) Uani 0.5428(17) 1 d . . P A 1
H21A H 0.384097 -0.006551 0.527559 0.052 Uiso 0.5428(17) 1 calc R U P A 1
C21B C 0.1455(8) 0.1634(6) 0.4737(5) 0.0519(13) Uani 0.4572(17) 1 d . . P A 2
H21B H 0.180625 0.090944 0.538197 0.062 Uiso 0.4572(17) 1 calc R U P A 2
C22A C 0.4077(3) 0.1901(2) 0.3877(2) 0.0338(4) Uani 0.5428(17) 1 d . . P A 1
H22A H 0.515372 0.196683 0.364384 0.041 Uiso 0.5428(17) 1 calc R U P A 1
C22B C 0.2414(6) 0.2736(3) 0.3767(3) 0.0402(7) Uani 0.4572(17) 1 d . . P A 2
C23A C 0.1002(3) 0.4213(3) 0.2830(3) 0.0357(5) Uani 0.5428(17) 1 d . . P A 1
H23A H 0.024025 0.461021 0.340209 0.043 Uiso 0.5428(17) 1 calc R U P A 1
H23B H 0.050486 0.405920 0.230906 0.043 Uiso 0.5428(17) 1 calc R U P A 1
C23B C 0.4037(4) 0.2988(3) 0.3599(3) 0.0442(7) Uani 0.4572(17) 1 d . . P A 2
H23C H 0.474438 0.226991 0.340962 0.053 Uiso 0.4572(17) 1 calc R U P A 2
H23D H 0.409135 0.302240 0.438350 0.053 Uiso 0.4572(17) 1 calc R U P A 2
F4A F 0.7663(4) 0.3914(5) 0.1423(7) 0.0667(12) Uani 0.530(11) 1 d D . P B 1
F5A F 0.6567(6) 0.2555(7) 0.0958(6) 0.0325(6) Uani 0.530(11) 1 d D . P B 1
F6A F 0.8052(3) 0.1623(4) 0.2281(2) 0.0492(8) Uani 0.530(11) 1 d D . P B 1
F7A F 0.9229(8) 0.2810(8) 0.0210(9) 0.0570(14) Uani 0.530(11) 1 d D . P B 1
B1A B 0.7851(8) 0.2743(7) 0.1207(7) 0.0345(11) Uani 0.530(11) 1 d D . P B 1
F4B F 0.7773(6) 0.4393(6) 0.0820(6) 0.0597(10) Uani 0.470(11) 1 d D . P B 2
F5B F 0.6736(10) 0.2535(10) 0.1099(9) 0.0582(17) Uani 0.470(11) 1 d D . P B 2
F6B F 0.8128(6) 0.2292(10) 0.2306(4) 0.105(2) Uani 0.470(11) 1 d D . P B 2
F7B F 0.9175(8) 0.2906(8) 0.0050(9) 0.0501(15) Uani 0.470(11) 1 d D . P B 2
B1B B 0.8028(12) 0.3021(9) 0.1087(9) 0.0447(19) Uani 0.470(11) 1 d D . P B 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
S1 C1 1.7697(11) . ?
S1 C8 1.7777(10) . ?
S1 C14 1.8060(11) . ?
F1A C13A 1.317(3) . ?
F1B C13B 1.300(4) . ?
F2A C13A 1.363(3) . ?
F2B C13B 1.327(7) . ?
F3A C13A 1.326(5) . ?
F3B C13B 1.357(4) . ?
C1 C2 1.3865(15) . ?
C1 C6 1.4011(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3877(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3908(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3941(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3886(15) . ?
C6 C7 1.4637(15) . ?
C7 C8 1.3976(14) . ?
C7 C12 1.3959(14) . ?
C8 C9 1.3881(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3927(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3924(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3909(17) . ?
C12 H12 0.9500 . ?
C13A C14 1.493(3) . ?
C13B C14 1.526(4) . ?
C14 C15A 1.618(2) . ?
C14 C15B 1.528(3) . ?
C14 C16A 1.561(2) . ?
C14 C16B 1.447(2) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.519(3) . ?
C15A C23A 1.520(3) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.486(5) . ?
C15B C23B 1.541(4) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.489(3) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.489(4) . ?
C17A C18A 1.409(3) . ?
C17A C22A 1.383(3) . ?
C17B C18B 1.370(5) . ?
C17B C22B 1.374(5) . ?
C18A C19A 1.395(5) . ?
C18A C23A 1.489(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.411(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.382(6) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.389(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.388(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.364(8) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.400(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.402(6) . ?
C22A H22A 0.9500 . ?
C22B C23B 1.514(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
F4A B1A 1.381(7) . ?
F5A B1A 1.410(7) . ?
F6A B1A 1.387(8) . ?
F7A B1A 1.396(8) . ?
F4B B1B 1.378(8) . ?
F5B B1B 1.392(9) . ?
F6B B1B 1.368(10) . ?
F7B B1B 1.365(10) . ?

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 S1 C8 92.27(5) . . ?
C1 S1 C14 107.87(5) . . ?
C8 S1 C14 107.29(5) . . ?
C2 C1 S1 124.78(8) . . ?
C2 C1 C6 124.09(10) . . ?
C6 C1 S1 110.88(8) . . ?
C1 C2 H2 121.8 . . ?
C1 C2 C3 116.35(11) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.04(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.55(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.73(11) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 113.01(9) . . ?
C5 C6 C1 118.20(10) . . ?
C5 C6 C7 128.76(10) . . ?
C8 C7 C6 113.00(8) . . ?
C12 C7 C6 128.85(10) . . ?
C12 C7 C8 118.14(10) . . ?
C7 C8 S1 110.79(8) . . ?
C9 C8 S1 125.27(8) . . ?
C9 C8 C7 123.91(9) . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.64(10) . . ?
C10 C9 H9 121.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.87(11) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.40(10) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.02(10) . . ?
C11 C12 H12 120.5 . . ?
F1A C13A F2A 104.1(2) . . ?
F1A C13A F3A 109.6(4) . . ?
F1A C13A C14 116.5(2) . . ?
F2A C13A C14 108.4(2) . . ?
F3A C13A F2A 104.7(3) . . ?
F3A C13A C14 112.6(4) . . ?
F1B C13B F2B 109.0(4) . . ?
F1B C13B F3B 109.0(3) . . ?
F1B C13B C14 109.8(2) . . ?
F2B C13B F3B 105.0(5) . . ?
F2B C13B C14 115.3(5) . . ?
F3B C13B C14 108.5(3) . . ?
C13A C14 S1 113.29(12) . . ?
C13A C14 C15A 113.90(16) . . ?
C13A C14 C16A 133.55(14) . . ?
C13B C14 S1 119.61(14) . . ?
C13B C14 C15B 106.61(18) . . ?
C15A C14 S1 108.94(10) . . ?
C15B C14 S1 105.36(12) . . ?
C16A C14 S1 112.30(9) . . ?
C16A C14 C15A 57.04(13) . . ?
C16B C14 S1 108.46(11) . . ?
C16B C14 C13B 131.86(17) . . ?
C16B C14 C15B 59.9(2) . . ?
C14 C15A H15A 117.3 . . ?
C16A C15A C14 59.59(12) . . ?
C16A C15A H15A 117.3 . . ?
C16A C15A C23A 108.32(19) . . ?
C23A C15A C14 122.32(18) . . ?
C23A C15A H15A 117.3 . . ?
C14 C15B H15B 118.8 . . ?
C14 C15B C23B 118.7(2) . . ?
C16B C15B C14 57.36(14) . . ?
C16B C15B H15B 118.8 . . ?
C16B C15B C23B 108.7(3) . . ?
C23B C15B H15B 118.8 . . ?
C14 C16A H16A 118.9 . . ?
C15A C16A C14 63.37(12) . . ?
C15A C16A H16A 118.9 . . ?
C17A C16A C14 117.60(14) . . ?
C17A C16A C15A 105.54(18) . . ?
C17A C16A H16A 118.9 . . ?
C14 C16B C15B 62.78(16) . . ?
C14 C16B H16B 120.0 . . ?
C14 C16B C17B 113.90(18) . . ?
C15B C16B H16B 120.0 . . ?
C15B C16B C17B 106.2(2) . . ?
C17B C16B H16B 120.0 . . ?
C18A C17A C16A 109.9(2) . . ?
C22A C17A C16A 128.6(2) . . ?
C22A C17A C18A 121.6(2) . . ?
C18B C17B C16B 127.4(3) . . ?
C18B C17B C22B 122.2(3) . . ?
C22B C17B C16B 110.3(3) . . ?
C17A C18A C23A 111.6(2) . . ?
C19A C18A C17A 119.2(3) . . ?
C19A C18A C23A 129.1(3) . . ?
C17B C18B H18B 121.1 . . ?
C17B C18B C19B 117.8(3) . . ?
C19B C18B H18B 121.1 . . ?
C18A C19A H19A 120.4 . . ?
C20A C19A C18A 119.3(4) . . ?
C20A C19A H19A 120.4 . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B C18B 119.8(4) . . ?
C20B C19B H19B 120.1 . . ?
C19A C20A H20A 119.4 . . ?
C19A C20A C21A 121.1(3) . . ?
C21A C20A H20A 119.4 . . ?
C19B C20B H20B 119.1 . . ?
C21B C20B C19B 121.7(4) . . ?
C21B C20B H20B 119.1 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(2) . . ?
C22A C21A H21A 119.7 . . ?
C20B C21B H21B 120.8 . . ?
C20B C21B C22B 118.4(5) . . ?
C22B C21B H21B 120.8 . . ?
C17A C22A C21A 118.2(3) . . ?
C17A C22A H22A 120.9 . . ?
C21A C22A H22A 120.9 . . ?
C17B C22B C21B 120.0(5) . . ?
C17B C22B C23B 112.0(3) . . ?
C21B C22B C23B 127.9(4) . . ?
C15A C23A H23A 110.8 . . ?
C15A C23A H23B 110.8 . . ?
C18A C23A C15A 104.5(2) . . ?
C18A C23A H23A 110.8 . . ?
C18A C23A H23B 110.8 . . ?
H23A C23A H23B 108.9 . . ?
C15B C23B H23C 111.2 . . ?
C15B C23B H23D 111.2 . . ?
C22B C23B C15B 102.7(3) . . ?
C22B C23B H23C 111.2 . . ?
C22B C23B H23D 111.2 . . ?
H23C C23B H23D 109.1 . . ?
F4A B1A F5A 109.9(6) . . ?
F4A B1A F6A 109.6(6) . . ?
F4A B1A F7A 109.9(6) . . ?
F6A B1A F5A 110.6(5) . . ?
F6A B1A F7A 103.5(6) . . ?
F7A B1A F5A 113.1(7) . . ?
F4B B1B F5B 106.7(8) . . ?
F6B B1B F4B 111.3(7) . . ?
F6B B1B F5B 106.2(7) . . ?
F7B B1B F4B 108.5(7) . . ?
F7B B1B F5B 104.2(8) . . ?
F7B B1B F6B 119.1(9) . . ?

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 C1 C2 C3 176.00(9) . . . . ?
S1 C1 C6 C5 -176.36(8) . . . . ?
S1 C1 C6 C7 2.01(11) . . . . ?
S1 C8 C9 C10 -178.63(8) . . . . ?
S1 C14 C15A C16A 104.81(11) . . . . ?
S1 C14 C15A C23A -161.75(18) . . . . ?
S1 C14 C15B C16B -102.72(14) . . . . ?
S1 C14 C15B C23B 162.5(3) . . . . ?
S1 C14 C16A C15A -98.75(13) . . . . ?
S1 C14 C16A C17A 166.89(16) . . . . ?
S1 C14 C16B C15B 97.41(15) . . . . ?
S1 C14 C16B C17B -165.9(2) . . . . ?
F1A C13A C14 S1 -36.9(3) . . . . ?
F1A C13A C14 C15A -162.1(2) . . . . ?
F1A C13A C14 C16A 131.4(3) . . . . ?
F1B C13B C14 S1 -80.1(2) . . . . ?
F1B C13B C14 C15B 39.0(3) . . . . ?
F1B C13B C14 C16B 103.2(3) . . . . ?
F2A C13A C14 S1 79.98(19) . . . . ?
F2A C13A C14 C15A -45.3(2) . . . . ?
F2A C13A C14 C16A -111.7(2) . . . . ?
F2B C13B C14 S1 156.3(4) . . . . ?
F2B C13B C14 C15B -84.5(5) . . . . ?
F2B C13B C14 C16B -20.3(6) . . . . ?
F3A C13A C14 S1 -164.7(3) . . . . ?
F3A C13A C14 C15A 70.1(4) . . . . ?
F3A C13A C14 C16A 3.6(5) . . . . ?
F3B C13B C14 S1 38.9(3) . . . . ?
F3B C13B C14 C15B 158.1(3) . . . . ?
F3B C13B C14 C16B -137.8(3) . . . . ?
C1 S1 C8 C7 2.04(8) . . . . ?
C1 S1 C8 C9 179.85(10) . . . . ?
C1 S1 C14 C13A 60.91(15) . . . . ?
C1 S1 C14 C13B 38.40(18) . . . . ?
C1 S1 C14 C15A -171.21(11) . . . . ?
C1 S1 C14 C15B -81.41(15) . . . . ?
C1 S1 C14 C16A -109.96(12) . . . . ?
C1 S1 C14 C16B -144.20(17) . . . . ?
C1 C2 C3 C4 -0.98(18) . . . . ?
C1 C6 C7 C8 -0.48(13) . . . . ?
C1 C6 C7 C12 179.93(10) . . . . ?
C2 C1 C6 C5 -1.83(16) . . . . ?
C2 C1 C6 C7 176.53(10) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 1.03(19) . . . . ?
C4 C5 C6 C1 0.13(16) . . . . ?
C4 C5 C6 C7 -177.94(11) . . . . ?
C5 C6 C7 C8 177.67(11) . . . . ?
C5 C6 C7 C12 -1.92(18) . . . . ?
C6 C1 C2 C3 2.23(17) . . . . ?
C6 C7 C8 S1 -1.27(11) . . . . ?
C6 C7 C8 C9 -179.11(10) . . . . ?
C6 C7 C12 C11 179.98(10) . . . . ?
C7 C8 C9 C10 -1.10(16) . . . . ?
C8 S1 C1 C2 -176.79(10) . . . . ?
C8 S1 C1 C6 -2.31(8) . . . . ?
C8 S1 C14 C13A -37.36(15) . . . . ?
C8 S1 C14 C13B -59.87(18) . . . . ?
C8 S1 C14 C15A 90.52(11) . . . . ?
C8 S1 C14 C15B -179.68(15) . . . . ?
C8 S1 C14 C16A 151.77(12) . . . . ?
C8 S1 C14 C16B 117.53(17) . . . . ?
C8 C7 C12 C11 0.41(15) . . . . ?
C8 C9 C10 C11 0.75(17) . . . . ?
C9 C10 C11 C12 0.14(18) . . . . ?
C10 C11 C12 C7 -0.73(17) . . . . ?
C12 C7 C8 S1 178.37(8) . . . . ?
C12 C7 C8 C9 0.53(16) . . . . ?
C13A C14 C15A C16A -127.65(17) . . . . ?
C13A C14 C15A C23A -34.2(3) . . . . ?
C13A C14 C16A C15A 92.9(2) . . . . ?
C13A C14 C16A C17A -1.5(3) . . . . ?
C13B C14 C15B C16B 129.2(2) . . . . ?
C13B C14 C15B C23B 34.5(4) . . . . ?
C13B C14 C16B C15B -85.6(3) . . . . ?
C13B C14 C16B C17B 11.0(4) . . . . ?
C14 S1 C1 C2 74.23(11) . . . . ?
C14 S1 C1 C6 -111.29(8) . . . . ?
C14 S1 C8 C7 111.55(8) . . . . ?
C14 S1 C8 C9 -70.64(10) . . . . ?
C14 C15A C16A C17A 113.49(15) . . . . ?
C14 C15A C23A C18A -62.1(3) . . . . ?
C14 C15B C16B C17B -109.0(2) . . . . ?
C14 C15B C23B C22B 58.9(3) . . . . ?
C14 C16A C17A C18A 71.0(2) . . . . ?
C14 C16A C17A C22A -109.3(2) . . . . ?
C14 C16B C17B C18B 111.4(3) . . . . ?
C14 C16B C17B C22B -69.3(3) . . . . ?
C15A C14 C16A C17A -94.4(2) . . . . ?
C15A C16A C17A C18A 3.3(2) . . . . ?
C15A C16A C17A C22A -176.95(19) . . . . ?
C15B C14 C16B C17B 96.6(3) . . . . ?
C15B C16B C17B C18B 178.4(3) . . . . ?
C15B C16B C17B C22B -2.4(3) . . . . ?
C16A C14 C15A C23A 93.4(2) . . . . ?
C16A C15A C23A C18A 2.9(2) . . . . ?
C16A C17A C18A C19A -179.5(3) . . . . ?
C16A C17A C18A C23A -1.5(2) . . . . ?
C16A C17A C22A C21A -178.91(19) . . . . ?
C16B C14 C15B C23B -94.7(3) . . . . ?
C16B C15B C23B C22B -3.5(3) . . . . ?
C16B C17B C18B C19B -178.5(2) . . . . ?
C16B C17B C22B C21B 178.8(3) . . . . ?
C16B C17B C22B C23B 0.2(3) . . . . ?
C17A C18A C19A C20A -1.4(5) . . . . ?
C17A C18A C23A C15A -0.9(3) . . . . ?
C17B C18B C19B C20B -0.4(4) . . . . ?
C17B C22B C23B C15B 2.1(3) . . . . ?
C18A C17A C22A C21A 0.8(3) . . . . ?
C18A C19A C20A C21A 0.5(5) . . . . ?
C18B C17B C22B C21B -1.9(5) . . . . ?
C18B C17B C22B C23B 179.4(2) . . . . ?
C18B C19B C20B C21B -1.9(5) . . . . ?
C19A C18A C23A C15A 176.8(3) . . . . ?
C19A C20A C21A C22A 1.1(4) . . . . ?
C19B C20B C21B C22B 2.3(6) . . . . ?
C20A C21A C22A C17A -1.8(3) . . . . ?
C20B C21B C22B C17B -0.4(6) . . . . ?
C20B C21B C22B C23B 178.0(3) . . . . ?
C21B C22B C23B C15B -176.5(3) . . . . ?
C22A C17A C18A C19A 0.7(4) . . . . ?
C22A C17A C18A C23A 178.71(19) . . . . ?
C22B C17B C18B C19B 2.3(4) . . . . ?
C23A C15A C16A C14 -117.31(18) . . . . ?
C23A C15A C16A C17A -3.8(2) . . . . ?
C23A C18A C19A C20A -178.9(3) . . . . ?
C23B C15B C16B C14 112.6(2) . . . . ?
C23B C15B C16B C17B 3.7(3) . . . . ?

####################################################################### 
# 
# 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_2058_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2332878'
loop_
_audit_author_name
_audit_author_address
'Christopher Golz'
;Georg August University Goettingen
Germany
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
loop_
_audit_author_email
sven.timmann@chemie.uni-goettingen.de
'cgolz@gwdg.de '
'malcara@gwdg.de '

_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-08-07
_diffrn_source_power             0.05
_exptl_crystal_colour_primary    yellow
_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:
 C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C22 H15 F3 O4 S2'
_chemical_formula_moiety         'C22 H15 F3 O4 S2'
_chemical_formula_weight         464.46
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -z'

_cell_length_a                   6.8498(16)
_cell_length_b                   9.930(2)
_cell_length_c                   15.949(4)
_cell_angle_alpha                78.205(8)
_cell_angle_beta                 88.999(10)
_cell_angle_gamma                81.864(11)
_cell_volume                     1051.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.252
_cell_measurement_theta_max      30.508
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7731.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            84131
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6400
_reflns_number_gt                5552
_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 BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0448P)²+0.7714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6400
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
S1 S 0.15970(5) 0.27493(3) 0.67336(2) 0.01965(8) Uani 1 1 d . . . . .
O1 O -0.08883(16) 0.44976(13) 0.80568(7) 0.0316(2) Uani 1 1 d . . . . .
C1 C 0.20929(18) 0.31585(13) 0.56544(8) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.24070(17) 0.44987(13) 0.52199(8) 0.0162(2) Uani 1 1 d . . . . .
C3 C 0.24278(17) 0.56342(13) 0.56688(8) 0.0163(2) Uani 1 1 d . . . . .
C4 C 0.20676(18) 0.54781(13) 0.65674(8) 0.0174(2) Uani 1 1 d . . . . .
C5 C 0.16256(18) 0.42127(14) 0.70736(8) 0.0179(2) Uani 1 1 d . . . . .
C6 C 0.0879(2) 0.41623(15) 0.79914(9) 0.0216(2) Uani 1 1 d . . . . .
C7 C 0.2291(2) 0.37565(14) 0.87120(8) 0.0214(2) Uani 1 1 d . . . . .
C8 C 0.1568(2) 0.37585(16) 0.95421(9) 0.0267(3) Uani 1 1 d . . . . .
H8 H 0.019277 0.397670 0.962751 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2858(3) 0.34429(18) 1.02350(9) 0.0306(3) Uani 1 1 d . . . . .
H9 H 0.236094 0.345993 1.079311 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4888(3) 0.30985(17) 1.01245(10) 0.0295(3) Uani 1 1 d . . . . .
C11 C 0.5594(2) 0.30928(17) 0.92964(10) 0.0286(3) Uani 1 1 d . . . . .
H11 H 0.696740 0.285824 0.921367 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4315(2) 0.34259(16) 0.85910(9) 0.0245(3) Uani 1 1 d . . . . .
H12 H 0.481550 0.342827 0.803146 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6280(3) 0.2754(2) 1.08839(11) 0.0423(4) Uani 1 1 d . . . . .
H13A H 0.650038 0.361414 1.105596 0.063 Uiso 1 1 calc R U . . .
H13B H 0.753992 0.227146 1.072828 0.063 Uiso 1 1 calc R U . . .
H13C H 0.570533 0.215424 1.136131 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2092(2) 0.66305(14) 0.69727(9) 0.0214(2) Uani 1 1 d . . . . .
H14 H 0.184169 0.652239 0.756884 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2471(2) 0.78915(15) 0.65150(9) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.250780 0.864881 0.679175 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2804(2) 0.80481(14) 0.56294(10) 0.0229(3) Uani 1 1 d . . . . .
H16 H 0.305298 0.892260 0.530823 0.028 Uiso 1 1 calc R U . . .
C17 C 0.27765(19) 0.69548(14) 0.52187(9) 0.0195(2) Uani 1 1 d . . . . .
H17 H 0.299726 0.709486 0.461939 0.023 Uiso 1 1 calc R U . . .
C18 C 0.26665(18) 0.46827(14) 0.43197(8) 0.0190(2) Uani 1 1 d . . . . .
H18 H 0.287289 0.556765 0.399921 0.023 Uiso 1 1 calc R U . . .
C19 C 0.26238(19) 0.35968(15) 0.39026(9) 0.0214(3) Uani 1 1 d . . . . .
H19 H 0.279513 0.374996 0.329980 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2332(2) 0.22732(15) 0.43523(9) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.231917 0.153436 0.405755 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2066(2) 0.20534(14) 0.52253(9) 0.0214(2) Uani 1 1 d . . . . .
H21 H 0.186429 0.116134 0.553651 0.026 Uiso 1 1 calc R U . . .
S2 S 0.70155(5) 0.08213(3) 0.69321(2) 0.02201(8) Uani 1 1 d . . . . .
F1 F 0.6477(2) 0.00757(13) 0.85946(8) 0.0570(4) Uani 1 1 d . . . . .
F2 F 0.9361(2) 0.0610(2) 0.82561(9) 0.0737(5) Uani 1 1 d . . . . .
F3 F 0.8569(3) -0.13418(14) 0.80616(9) 0.0750(5) Uani 1 1 d . . . . .
O2 O 0.65262(18) 0.22700(11) 0.69721(7) 0.0297(2) Uani 1 1 d . . . . .
O3 O 0.53547(19) 0.01398(15) 0.68096(11) 0.0451(3) Uani 1 1 d . . . . .
O4 O 0.87195(16) 0.05139(11) 0.64207(7) 0.0275(2) Uani 1 1 d . . . . .
C22 C 0.7895(3) 0.0001(2) 0.80199(12) 0.0430(4) Uani 1 1 d . . . . .


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
S1 C1 1.7250(14) . ?
S1 C5 1.6544(14) . ?
S1 O2 3.3597(15) . ?
S1 O3 3.3689(16) . ?
S1 O4 3.2843(13) 1_455 ?
O1 C6 1.2180(18) . ?
C1 C2 1.4130(18) . ?
C1 C21 1.4095(18) . ?
C2 C3 1.4556(17) . ?
C2 C18 1.4210(18) . ?
C3 C4 1.4306(18) . ?
C3 C17 1.4107(18) . ?
C4 C5 1.4167(18) . ?
C4 C14 1.4269(18) . ?
C5 C6 1.5354(18) . ?
C6 C7 1.469(2) . ?
C7 C8 1.4056(19) . ?
C7 C12 1.398(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(2) . ?
C10 C11 1.400(2) . ?
C10 C13 1.507(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.371(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3803(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3817(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9500 . ?
S2 O2 1.4444(11) . ?
S2 O3 1.4388(13) . ?
S2 O4 1.4452(11) . ?
S2 C22 1.832(2) . ?
F1 C22 1.328(2) . ?
F2 C22 1.339(3) . ?
F3 C22 1.337(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 O2 84.35(5) . . ?
C1 S1 O3 85.25(5) . . ?
C1 S1 O4 91.39(5) . 1_455 ?
C5 S1 C1 104.79(6) . . ?
C5 S1 O2 86.22(5) . . ?
C5 S1 O3 127.00(5) . . ?
C5 S1 O4 143.36(5) . 1_455 ?
O2 S1 O3 42.31(3) . . ?
O4 S1 O2 128.59(3) 1_455 . ?
O4 S1 O3 86.29(3) 1_455 . ?
C2 C1 S1 123.54(10) . . ?
C21 C1 S1 114.22(10) . . ?
C21 C1 C2 122.17(12) . . ?
C1 C2 C3 121.74(11) . . ?
C1 C2 C18 116.36(11) . . ?
C18 C2 C3 121.89(12) . . ?
C4 C3 C2 122.31(11) . . ?
C17 C3 C2 120.38(12) . . ?
C17 C3 C4 117.31(11) . . ?
C5 C4 C3 121.94(11) . . ?
C5 C4 C14 118.14(12) . . ?
C14 C4 C3 119.89(12) . . ?
C4 C5 S1 125.53(10) . . ?
C4 C5 C6 120.18(11) . . ?
C6 C5 S1 113.94(9) . . ?
O1 C6 C5 115.54(12) . . ?
O1 C6 C7 124.88(13) . . ?
C7 C6 C5 119.57(12) . . ?
C8 C7 C6 118.17(13) . . ?
C12 C7 C6 122.06(12) . . ?
C12 C7 C8 119.72(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.03(15) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.88(14) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C13 120.45(15) . . ?
C11 C10 C9 118.71(14) . . ?
C11 C10 C13 120.84(16) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.05(15) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.59(13) . . ?
C11 C12 H12 120.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14 119.5 . . ?
C15 C14 C4 121.00(13) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.06(12) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.23(13) . . ?
C17 C16 H16 119.4 . . ?
C3 C17 H17 119.3 . . ?
C16 C17 C3 121.50(13) . . ?
C16 C17 H17 119.3 . . ?
C2 C18 H18 119.4 . . ?
C19 C18 C2 121.14(13) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.23(13) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.43(12) . . ?
C21 C20 H20 120.3 . . ?
C1 C21 H21 120.2 . . ?
C20 C21 C1 119.67(13) . . ?
C20 C21 H21 120.2 . . ?
O2 S2 O4 114.57(7) . . ?
O2 S2 C22 103.36(8) . . ?
O3 S2 O2 114.77(8) . . ?
O3 S2 O4 115.26(8) . . ?
O3 S2 C22 104.14(10) . . ?
O4 S2 C22 102.42(8) . . ?
S1 O2 S1 162.01(4) . 1_655 ?
S2 O2 S1 90.90(6) . 1_655 ?
S2 O2 S1 101.59(6) . . ?
S2 O3 S1 101.33(7) . . ?
F1 C22 S2 112.13(15) . . ?
F1 C22 F2 107.31(18) . . ?
F1 C22 F3 107.71(15) . . ?
F2 C22 S2 111.23(13) . . ?
F3 C22 S2 110.14(15) . . ?
F3 C22 F2 108.16(19) . . ?

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 C1 C2 C3 3.04(17) . . . . ?
S1 C1 C2 C18 -175.89(9) . . . . ?
S1 C1 C21 C20 176.44(10) . . . . ?
S1 C5 C6 O1 -89.06(14) . . . . ?
S1 C5 C6 C7 92.20(13) . . . . ?
O1 C6 C7 C8 -0.4(2) . . . . ?
O1 C6 C7 C12 -177.87(15) . . . . ?
C1 S1 C5 C4 -2.76(13) . . . . ?
C1 S1 C5 C6 170.36(9) . . . . ?
C1 C2 C3 C4 -2.15(18) . . . . ?
C1 C2 C3 C17 178.99(12) . . . . ?
C1 C2 C18 C19 -0.44(18) . . . . ?
C2 C1 C21 C20 -0.6(2) . . . . ?
C2 C3 C4 C5 -1.38(19) . . . . ?
C2 C3 C4 C14 -179.53(11) . . . . ?
C2 C3 C17 C16 -179.98(12) . . . . ?
C2 C18 C19 C20 -0.3(2) . . . . ?
C3 C2 C18 C19 -179.37(12) . . . . ?
C3 C4 C5 S1 3.97(18) . . . . ?
C3 C4 C5 C6 -168.75(12) . . . . ?
C3 C4 C14 C15 -0.5(2) . . . . ?
C4 C3 C17 C16 1.10(19) . . . . ?
C4 C5 C6 O1 84.46(17) . . . . ?
C4 C5 C6 C7 -94.28(16) . . . . ?
C4 C14 C15 C16 1.1(2) . . . . ?
C5 S1 C1 C2 -0.70(13) . . . . ?
C5 S1 C1 C21 -177.74(10) . . . . ?
C5 C4 C14 C15 -178.71(12) . . . . ?
C5 C6 C7 C8 178.24(13) . . . . ?
C5 C6 C7 C12 0.8(2) . . . . ?
C6 C7 C8 C9 -177.14(14) . . . . ?
C6 C7 C12 C11 177.86(14) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C7 C12 C11 0.4(2) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C10 C13 -179.92(16) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C12 C7 C8 C9 0.4(2) . . . . ?
C13 C10 C11 C12 -179.25(16) . . . . ?
C14 C4 C5 S1 -177.84(10) . . . . ?
C14 C4 C5 C6 9.44(18) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C3 -0.5(2) . . . . ?
C17 C3 C4 C5 177.52(12) . . . . ?
C17 C3 C4 C14 -0.64(18) . . . . ?
C18 C2 C3 C4 176.72(11) . . . . ?
C18 C2 C3 C17 -2.14(18) . . . . ?
C18 C19 C20 C21 0.6(2) . . . . ?
C19 C20 C21 C1 -0.1(2) . . . . ?
C21 C1 C2 C3 179.85(12) . . . . ?
C21 C1 C2 C18 0.92(18) . . . . ?
O2 S1 C1 C2 -85.27(11) . . . . ?
O2 S1 C1 C21 97.68(10) . . . . ?
O2 S1 C5 C4 80.39(11) . . . . ?
O2 S1 C5 C6 -106.50(10) . . . . ?
O2 S2 O3 S1 -0.25(9) . . . . ?
O2 S2 C22 F1 65.40(16) . . . . ?
O2 S2 C22 F2 -54.77(16) . . . . ?
O2 S2 C22 F3 -174.68(14) . . . . ?
O3 S1 C1 C2 -127.76(11) . . . . ?
O3 S1 C1 C21 55.20(10) . . . . ?
O3 S1 C5 C4 92.51(12) . . . . ?
O3 S1 C5 C6 -94.38(10) . . . . ?
O3 S2 O2 S1 -166.71(8) . . . 1_655 ?
O3 S2 O2 S1 0.26(9) . . . . ?
O3 S2 C22 F1 -54.86(17) . . . . ?
O3 S2 C22 F2 -175.03(15) . . . . ?
O3 S2 C22 F3 65.06(17) . . . . ?
O4 S1 C1 C2 146.07(11) 1_455 . . . ?
O4 S1 C1 C21 -30.97(10) 1_455 . . . ?
O4 S1 C5 C4 -116.14(11) 1_455 . . . ?
O4 S1 C5 C6 56.97(14) 1_455 . . . ?
O4 S2 O2 S1 -30.01(7) . . . 1_655 ?
O4 S2 O2 S1 136.96(6) . . . . ?
O4 S2 O3 S1 -136.65(6) . . . . ?
O4 S2 C22 F1 -175.27(14) . . . . ?
O4 S2 C22 F2 64.57(16) . . . . ?
O4 S2 C22 F3 -55.34(16) . . . . ?
C22 S2 O2 S1 80.58(7) . . . 1_655 ?
C22 S2 O2 S1 -112.46(8) . . . . ?
C22 S2 O3 S1 111.99(8) . . . . ?

