# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_exp_MF15_f1
_database_code_depnum_ccdc_archive 'CCDC 2361198'
loop_
_audit_author_name
_audit_author_address
'Cristina Faggi'
;University Florence
Italy
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H17 N O S2'
_chemical_formula_sum            'C24 H17 N O S2'
_chemical_formula_weight         399.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5240(8)
_cell_length_b                   17.8288(15)
_cell_length_c                   10.8518(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.2620(10)
_cell_angle_gamma                90
_cell_volume                     1842.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      72.35

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_process_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24267
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.770
_diffrn_reflns_theta_max         72.495
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3618
_reflns_number_gt                3188
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0729P)²+3.8650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3618
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4763(2) 0.27569(13) 1.0068(2) 0.0196(5) Uani 1 1 d . . . . .
O1 O 0.1153(2) 0.09205(11) 1.11794(18) 0.0234(4) Uani 1 1 d . . . . .
S1 S 0.62054(7) 0.17209(4) 0.83267(6) 0.0220(2) Uani 1 1 d . . . . .
S2 S 0.59168(7) 0.37713(4) 1.20430(6) 0.0239(2) Uani 1 1 d . . . . .
C1 C 0.6258(3) 0.27935(16) 1.0124(3) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.7067(3) 0.23376(17) 0.9354(3) 0.0217(6) Uani 1 1 d . . . . .
C3 C 0.8531(3) 0.23802(18) 0.9400(3) 0.0267(6) Uani 1 1 d . . . . .
H3 H 0.908340 0.206332 0.889244 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9175(3) 0.28874(19) 1.0192(3) 0.0281(7) Uani 1 1 d . . . . .
H4 H 1.016916 0.293069 1.019768 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8391(3) 0.33262(17) 1.0964(3) 0.0249(6) Uani 1 1 d . . . . .
H5 H 0.884377 0.366876 1.150640 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6928(3) 0.32707(16) 1.0955(3) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.4420(3) 0.39449(17) 1.1120(3) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.3719(3) 0.46404(17) 1.1276(3) 0.0267(6) Uani 1 1 d . . . . .
H8 H 0.403775 0.498496 1.188399 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2591(3) 0.48147(17) 1.0557(3) 0.0261(6) Uani 1 1 d . . . . .
H9 H 0.211081 0.527553 1.068134 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2122(3) 0.43128(16) 0.9619(3) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.0985(3) 0.45020(17) 0.8832(3) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.051599 0.496707 0.894463 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0550(3) 0.40322(17) 0.7919(3) 0.0237(6) Uani 1 1 d . . . . .
H12 H -0.022407 0.416476 0.740824 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1258(3) 0.33465(17) 0.7738(3) 0.0222(6) Uani 1 1 d . . . . .
H13 H 0.095454 0.301831 0.710057 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2378(3) 0.31451(16) 0.8465(3) 0.0198(5) Uani 1 1 d . . . . .
H14 H 0.285541 0.268724 0.830911 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2831(3) 0.36111(15) 0.9445(2) 0.0186(5) Uani 1 1 d . . . . .
C16 C 0.3982(3) 0.34310(16) 1.0244(2) 0.0191(6) Uani 1 1 d . . . . .
C17 C 0.4125(3) 0.20348(15) 0.9998(2) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.2932(3) 0.18577(16) 1.0687(3) 0.0197(6) Uani 1 1 d . . . . .
H18 H 0.253577 0.221683 1.123110 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2332(3) 0.11483(16) 1.0567(2) 0.0191(5) Uani 1 1 d . . . . .
C21 C 0.4133(3) 0.07777(16) 0.9169(3) 0.0208(6) Uani 1 1 d . . . . .
H21 H 0.457406 0.040751 0.867368 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2917(3) 0.05965(16) 0.9798(3) 0.0202(6) Uani 1 1 d . . . . .
C22 C 0.4729(3) 0.14972(16) 0.9247(2) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.0602(3) 0.14017(17) 1.2107(3) 0.0263(6) Uani 1 1 d . . . . .
H23A H -0.023556 0.117172 1.246728 0.039 Uiso 1 1 calc R U . . .
H23B H 0.131156 0.147846 1.275134 0.039 Uiso 1 1 calc R U . . .
H23C H 0.035097 0.188591 1.173954 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2224(3) -0.01590(17) 0.9672(3) 0.0271(6) Uani 1 1 d . . . . .
H24A H 0.138294 -0.017499 1.018881 0.041 Uiso 1 1 calc R U . . .
H24B H 0.195756 -0.024226 0.880972 0.041 Uiso 1 1 calc R U . . .
H24C H 0.287970 -0.055147 0.993670 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C17 1.425(4) . ?
N1 C1 1.426(3) . ?
N1 C16 1.426(4) . ?
O1 C19 1.369(3) . ?
O1 C23 1.424(3) . ?
S1 C2 1.766(3) . ?
S1 C22 1.774(3) . ?
S2 C7 1.766(3) . ?
S2 C6 1.769(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C7 C16 1.383(4) . ?
C7 C8 1.419(4) . ?
C8 C9 1.361(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(4) . ?
C10 C15 1.434(4) . ?
C11 C12 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.431(4) . ?
C17 C22 1.385(4) . ?
C17 C18 1.400(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(4) . ?
C21 C20 1.385(4) . ?
C21 C22 1.405(4) . ?
C21 H21 0.9500 . ?
C20 C24 1.506(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 N1 C1 117.9(2) . . ?
C17 N1 C16 123.1(2) . . ?
C1 N1 C16 118.4(2) . . ?
C19 O1 C23 118.0(2) . . ?
C2 S1 C22 98.74(13) . . ?
C7 S2 C6 98.67(13) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 N1 120.7(3) . . ?
C2 C1 N1 120.1(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 S1 121.2(2) . . ?
C1 C2 S1 118.9(2) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 S2 119.4(2) . . ?
C5 C6 S2 120.4(2) . . ?
C16 C7 C8 121.4(3) . . ?
C16 C7 S2 120.9(2) . . ?
C8 C7 S2 117.7(2) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 C15 119.2(3) . . ?
C9 C10 C15 119.7(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 123.6(3) . . ?
C14 C15 C10 118.0(3) . . ?
C16 C15 C10 118.4(3) . . ?
C7 C16 N1 119.7(3) . . ?
C7 C16 C15 119.7(3) . . ?
N1 C16 C15 120.4(2) . . ?
C22 C17 C18 119.9(3) . . ?
C22 C17 N1 118.6(2) . . ?
C18 C17 N1 121.5(2) . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O1 C19 C18 124.1(2) . . ?
O1 C19 C20 114.1(2) . . ?
C18 C19 C20 121.8(3) . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C24 122.1(3) . . ?
C19 C20 C24 120.3(3) . . ?
C17 C22 C21 119.9(3) . . ?
C17 C22 S1 120.5(2) . . ?
C21 C22 S1 119.5(2) . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C17 N1 C1 C6 -135.4(3) . . . . ?
C16 N1 C1 C6 36.7(4) . . . . ?
C17 N1 C1 C2 43.4(4) . . . . ?
C16 N1 C1 C2 -144.5(3) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
N1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 S1 178.7(2) . . . . ?
N1 C1 C2 S1 -0.2(4) . . . . ?
C22 S1 C2 C3 146.7(2) . . . . ?
C22 S1 C2 C1 -33.8(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
S1 C2 C3 C4 178.0(2) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C2 C1 C6 C5 4.0(4) . . . . ?
N1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 S2 -173.2(2) . . . . ?
N1 C1 C6 S2 5.7(4) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 S2 174.3(2) . . . . ?
C7 S2 C6 C1 -35.5(2) . . . . ?
C7 S2 C6 C5 147.3(2) . . . . ?
C6 S2 C7 C16 33.5(3) . . . . ?
C6 S2 C7 C8 -144.1(2) . . . . ?
C16 C7 C8 C9 0.0(5) . . . . ?
S2 C7 C8 C9 177.6(2) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C8 C9 C10 C15 1.1(4) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C15 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
C13 C14 C15 C10 -2.6(4) . . . . ?
C11 C10 C15 C14 1.6(4) . . . . ?
C9 C10 C15 C14 -176.9(3) . . . . ?
C11 C10 C15 C16 179.6(3) . . . . ?
C9 C10 C15 C16 1.1(4) . . . . ?
C8 C7 C16 N1 176.5(3) . . . . ?
S2 C7 C16 N1 -1.1(4) . . . . ?
C8 C7 C16 C15 2.3(4) . . . . ?
S2 C7 C16 C15 -175.3(2) . . . . ?
C17 N1 C16 C7 132.5(3) . . . . ?
C1 N1 C16 C7 -39.1(4) . . . . ?
C17 N1 C16 C15 -53.4(4) . . . . ?
C1 N1 C16 C15 135.0(3) . . . . ?
C14 C15 C16 C7 175.2(3) . . . . ?
C10 C15 C16 C7 -2.7(4) . . . . ?
C14 C15 C16 N1 1.0(4) . . . . ?
C10 C15 C16 N1 -176.9(2) . . . . ?
C1 N1 C17 C22 -41.1(4) . . . . ?
C16 N1 C17 C22 147.2(3) . . . . ?
C1 N1 C17 C18 137.5(3) . . . . ?
C16 N1 C17 C18 -34.1(4) . . . . ?
C22 C17 C18 C19 -2.7(4) . . . . ?
N1 C17 C18 C19 178.7(2) . . . . ?
C23 O1 C19 C18 -8.0(4) . . . . ?
C23 O1 C19 C20 171.4(2) . . . . ?
C17 C18 C19 O1 -178.8(2) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C22 C21 C20 C19 -2.9(4) . . . . ?
C22 C21 C20 C24 176.7(3) . . . . ?
O1 C19 C20 C21 -178.5(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
O1 C19 C20 C24 1.8(4) . . . . ?
C18 C19 C20 C24 -178.8(3) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
N1 C17 C22 C21 179.3(2) . . . . ?
C18 C17 C22 S1 177.9(2) . . . . ?
N1 C17 C22 S1 -3.5(3) . . . . ?
C20 C21 C22 C17 2.2(4) . . . . ?
C20 C21 C22 S1 -175.0(2) . . . . ?
C2 S1 C22 C17 36.2(2) . . . . ?
C2 S1 C22 C21 -146.6(2) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_exp_MF60_f1
_database_code_depnum_ccdc_archive 'CCDC 2361199'
loop_
_audit_author_name
_audit_author_address
'Cristina Faggi'
;University Florence
Italy
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N O3 S2'
_chemical_formula_sum            'C26 H21 N O3 S2'
_chemical_formula_weight         459.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7341(5)
_cell_length_b                   14.1653(6)
_cell_length_c                   13.0330(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.495(2)
_cell_angle_gamma                90
_cell_volume                     2122.85(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      68.49

_exptl_crystal_description       cubic
_exptl_crystal_colour            'translucent white'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.520
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_process_details   'SADABS; Bruker-2016'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44265
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.662
_diffrn_reflns_theta_max         68.491
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3895
_reflns_number_gt                3608
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0555P)²+2.9356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3895
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79371(4) 0.48839(3) 0.89563(4) 0.01399(14) Uani 1 1 d . . . . .
S2 S 0.55085(4) 0.22226(3) 0.63749(4) 0.01458(14) Uani 1 1 d . . . . .
O1 O 0.41941(12) 0.20079(10) 0.80946(11) 0.0156(3) Uani 1 1 d . . . . .
O2 O 0.46793(12) 0.29327(10) 1.00386(11) 0.0150(3) Uani 1 1 d . . . . .
O3 O 0.64415(12) 0.42606(10) 1.04346(11) 0.0147(3) Uani 1 1 d . . . . .
N1 N 0.71400(14) 0.38899(12) 0.69417(13) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.65469(16) 0.35996(14) 0.77342(15) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.68164(16) 0.40301(13) 0.87119(15) 0.0127(4) Uani 1 1 d . . . . .
C3 C 0.61994(17) 0.37961(13) 0.94865(15) 0.0129(4) Uani 1 1 d . . . . .
C4 C 0.53007(17) 0.31372(13) 0.92762(15) 0.0133(4) Uani 1 1 d . . . . .
C5 C 0.50745(17) 0.26644(13) 0.83132(16) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.57185(17) 0.28783(14) 0.75487(16) 0.0133(4) Uani 1 1 d . . . . .
C7 C 0.83681(17) 0.39713(13) 0.72190(15) 0.0127(4) Uani 1 1 d . . . . .
C8 C 0.90886(18) 0.36420(14) 0.65707(16) 0.0150(4) Uani 1 1 d . . . . .
H8 H 0.876103 0.336841 0.591242 0.018 Uiso 1 1 calc R U . . .
C9 C 1.02861(18) 0.37132(14) 0.68852(17) 0.0167(4) Uani 1 1 d . . . . .
H9 H 1.077519 0.349248 0.643668 0.020 Uiso 1 1 calc R U . . .
C10 C 1.07765(18) 0.41029(15) 0.78468(17) 0.0180(4) Uani 1 1 d . . . . .
H10 H 1.159797 0.414250 0.805864 0.022 Uiso 1 1 calc R U . . .
C11 C 1.00649(18) 0.44354(14) 0.85004(16) 0.0164(4) Uani 1 1 d . . . . .
H11 H 1.039727 0.469873 0.916288 0.020 Uiso 1 1 calc R U . . .
C12 C 0.88602(17) 0.43808(13) 0.81792(16) 0.0135(4) Uani 1 1 d . . . . .
C13 C 0.65505(16) 0.38512(14) 0.58724(15) 0.0127(4) Uani 1 1 d . . . . .
C14 C 0.57949(17) 0.31264(14) 0.55243(16) 0.0141(4) Uani 1 1 d . . . . .
C15 C 0.51797(17) 0.30958(14) 0.44746(16) 0.0144(4) Uani 1 1 d . . . . .
H15 H 0.465492 0.259073 0.425564 0.017 Uiso 1 1 calc R U . . .
C16 C 0.53239(17) 0.37777(14) 0.37675(16) 0.0146(4) Uani 1 1 d . . . . .
C17 C 0.60800(17) 0.45562(14) 0.41121(16) 0.0138(4) Uani 1 1 d . . . . .
C18 C 0.62194(17) 0.53129(15) 0.34308(16) 0.0159(4) Uani 1 1 d . . . . .
H18 H 0.585002 0.527731 0.271368 0.019 Uiso 1 1 calc R U . . .
C19 C 0.68718(18) 0.60903(15) 0.37821(17) 0.0177(4) Uani 1 1 d . . . . .
H19 H 0.695323 0.658594 0.331097 0.021 Uiso 1 1 calc R U . . .
C20 C 0.74250(18) 0.61558(15) 0.48468(17) 0.0171(4) Uani 1 1 d . . . . .
H20 H 0.786288 0.670310 0.509335 0.021 Uiso 1 1 calc R U . . .
C21 C 0.73334(17) 0.54362(14) 0.55237(16) 0.0148(4) Uani 1 1 d . . . . .
H21 H 0.771585 0.548789 0.623597 0.018 Uiso 1 1 calc R U . . .
C22 C 0.66757(16) 0.46105(14) 0.51814(15) 0.0131(4) Uani 1 1 d . . . . .
C23 C 0.46120(19) 0.37441(15) 0.26662(16) 0.0191(4) Uani 1 1 d . . . . .
H23A H 0.482060 0.427963 0.226459 0.029 Uiso 1 1 calc R U . . .
H23B H 0.477029 0.315270 0.233017 0.029 Uiso 1 1 calc R U . . .
H23C H 0.378334 0.377808 0.268930 0.029 Uiso 1 1 calc R U . . .
C24 C 0.71810(19) 0.37187(15) 1.12368(16) 0.0187(4) Uani 1 1 d . . . . .
H24A H 0.732766 0.407696 1.189326 0.028 Uiso 1 1 calc R U . . .
H24B H 0.679808 0.312113 1.133976 0.028 Uiso 1 1 calc R U . . .
H24C H 0.792065 0.358918 1.102345 0.028 Uiso 1 1 calc R U . . .
C25 C 0.35225(19) 0.33318(16) 0.98198(18) 0.0220(5) Uani 1 1 d . . . . .
H25A H 0.311895 0.316571 1.038467 0.033 Uiso 1 1 calc R U . . .
H25B H 0.357496 0.402022 0.977127 0.033 Uiso 1 1 calc R U . . .
H25C H 0.308922 0.307995 0.915525 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4431(2) 0.11380(15) 0.86698(17) 0.0207(5) Uani 1 1 d . . . . .
H26A H 0.376757 0.070925 0.847280 0.031 Uiso 1 1 calc R U . . .
H26B H 0.512856 0.084349 0.850574 0.031 Uiso 1 1 calc R U . . .
H26C H 0.455642 0.126942 0.942222 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.768(2) . ?
S1 C12 1.773(2) . ?
S2 C6 1.765(2) . ?
S2 C14 1.769(2) . ?
O1 C5 1.377(2) . ?
O1 C26 1.440(2) . ?
O2 C4 1.375(2) . ?
O2 C25 1.445(3) . ?
O3 C3 1.379(2) . ?
O3 C24 1.440(2) . ?
N1 C1 1.417(3) . ?
N1 C7 1.419(2) . ?
N1 C13 1.428(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.398(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.373(3) . ?
C13 C22 1.429(3) . ?
C14 C15 1.414(3) . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.430(3) . ?
C16 C23 1.511(3) . ?
C17 C18 1.422(3) . ?
C17 C22 1.431(3) . ?
C18 C19 1.367(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C2 S1 C12 98.00(9) . . ?
C6 S2 C14 98.70(9) . . ?
C5 O1 C26 114.29(15) . . ?
C4 O2 C25 112.79(15) . . ?
C3 O3 C24 112.53(15) . . ?
C1 N1 C7 117.36(16) . . ?
C1 N1 C13 119.18(16) . . ?
C7 N1 C13 121.44(16) . . ?
C2 C1 C6 120.15(18) . . ?
C2 C1 N1 119.06(17) . . ?
C6 C1 N1 120.79(17) . . ?
C1 C2 C3 120.20(18) . . ?
C1 C2 S1 119.34(15) . . ?
C3 C2 S1 120.46(15) . . ?
O3 C3 C4 120.56(18) . . ?
O3 C3 C2 119.44(17) . . ?
C4 C3 C2 119.89(18) . . ?
O2 C4 C3 119.22(17) . . ?
O2 C4 C5 120.91(17) . . ?
C3 C4 C5 119.81(18) . . ?
O1 C5 C6 119.25(17) . . ?
O1 C5 C4 120.58(17) . . ?
C6 C5 C4 120.14(18) . . ?
C1 C6 C5 119.41(18) . . ?
C1 C6 S2 120.46(15) . . ?
C5 C6 S2 120.11(15) . . ?
C8 C7 C12 119.44(18) . . ?
C8 C7 N1 121.87(18) . . ?
C12 C7 N1 118.68(18) . . ?
C9 C8 C7 119.95(19) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.67(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.87(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 119.65(19) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 120.39(18) . . ?
C11 C12 S1 120.29(15) . . ?
C7 C12 S1 119.24(15) . . ?
C14 C13 N1 120.42(18) . . ?
C14 C13 C22 119.69(18) . . ?
N1 C13 C22 119.70(17) . . ?
C13 C14 C15 120.92(18) . . ?
C13 C14 S2 121.66(15) . . ?
C15 C14 S2 117.38(15) . . ?
C16 C15 C14 121.46(18) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.00(18) . . ?
C15 C16 C23 119.89(18) . . ?
C17 C16 C23 120.90(18) . . ?
C18 C17 C16 121.77(18) . . ?
C18 C17 C22 118.22(18) . . ?
C16 C17 C22 119.94(18) . . ?
C19 C18 C17 121.64(19) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.92(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.35(19) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.22(19) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C13 122.58(18) . . ?
C21 C22 C17 118.59(18) . . ?
C13 C22 C17 118.79(18) . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_MF60_f2
_database_code_depnum_ccdc_archive 'CCDC 2361200'
loop_
_audit_author_name
_audit_author_address
'Cristina Faggi'
;University Florence
Italy
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2x(C26 H21 N O3 S2)'
_chemical_formula_sum            'C52 H42 N2 O6 S4'
_chemical_formula_weight         919.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1057(6)
_cell_length_b                   14.2072(8)
_cell_length_c                   16.1701(9)
_cell_angle_alpha                75.486(2)
_cell_angle_beta                 74.112(2)
_cell_angle_gamma                83.093(2)
_cell_volume                     2158.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      68.51

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'lusterous white'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.479
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_T_max  0.8201
_exptl_absorpt_process_details   'SADABS; Bruker-2016'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   X-Ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62129
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         68.648
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7899
_reflns_number_gt                7505
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0733P)²+4.9135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7899
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.5654(2) -0.05207(16) 0.20933(14) 0.0173(5) Uani 1 1 d . . . . .
O3A O 0.15636(18) -0.02700(13) 0.44903(12) 0.0184(4) Uani 1 1 d . . . . .
O2A O 0.25542(19) 0.12352(13) 0.47861(12) 0.0189(4) Uani 1 1 d . . . . .
O1A O 0.5176(2) 0.18811(15) 0.37762(14) 0.0273(5) Uani 1 1 d . . . . .
S2A S 0.69477(7) 0.11534(5) 0.22368(4) 0.02247(17) Uani 1 1 d . . . . .
S1A S 0.66982(7) -0.26090(5) 0.21220(5) 0.02425(18) Uani 1 1 d . . . . .
C1A C 0.7068(3) -0.0719(2) 0.20756(16) 0.0189(5) Uani 1 1 d . . . . .
C2A C 0.7824(3) 0.0018(2) 0.21179(17) 0.0214(6) Uani 1 1 d . . . . .
C3A C 0.9213(3) -0.0159(3) 0.21037(18) 0.0285(7) Uani 1 1 d . . . . .
H3A H 0.972572 0.034180 0.213943 0.034 Uiso 1 1 calc R U . . .
C4A C 0.9847(3) -0.1069(3) 0.20372(19) 0.0311(7) Uani 1 1 d . . . . .
H4A H 1.080206 -0.118406 0.201152 0.037 Uiso 1 1 calc R U . . .
C5A C 0.9103(3) -0.1810(2) 0.20080(18) 0.0276(6) Uani 1 1 d . . . . .
H5A H 0.954370 -0.243079 0.195963 0.033 Uiso 1 1 calc R U . . .
C6A C 0.7696(3) -0.1641(2) 0.20501(17) 0.0214(6) Uani 1 1 d . . . . .
C7A C 0.5449(3) -0.1954(2) 0.15904(17) 0.0197(5) Uani 1 1 d . . . . .
C8A C 0.4856(3) -0.2436(2) 0.11275(18) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.515783 -0.309059 0.110310 0.028 Uiso 1 1 calc R U . . .
C9A C 0.3858(3) -0.1989(2) 0.07127(18) 0.0234(6) Uani 1 1 d . . . . .
C10A C 0.3474(3) -0.0982(2) 0.07015(17) 0.0198(5) Uani 1 1 d . . . . .
C11A C 0.2514(3) -0.0456(2) 0.02384(18) 0.0232(6) Uani 1 1 d . . . . .
H11A H 0.210365 -0.077873 -0.006906 0.028 Uiso 1 1 calc R U . . .
C12A C 0.2164(3) 0.0508(2) 0.02239(18) 0.0234(6) Uani 1 1 d . . . . .
H12A H 0.150391 0.084346 -0.008197 0.028 Uiso 1 1 calc R U . . .
C13A C 0.2781(3) 0.1001(2) 0.06625(17) 0.0212(6) Uani 1 1 d . . . . .
H13A H 0.254174 0.167122 0.064663 0.025 Uiso 1 1 calc R U . . .
C14A C 0.3725(3) 0.05228(19) 0.11116(17) 0.0184(5) Uani 1 1 d . . . . .
H14A H 0.414381 0.086784 0.139686 0.022 Uiso 1 1 calc R U . . .
C15A C 0.4084(3) -0.04822(19) 0.11561(16) 0.0170(5) Uani 1 1 d . . . . .
C16A C 0.5052(3) -0.10082(19) 0.16318(16) 0.0165(5) Uani 1 1 d . . . . .
C17A C 0.5357(3) 0.0708(2) 0.29279(17) 0.0186(5) Uani 1 1 d . . . . .
C18A C 0.4839(3) -0.00814(19) 0.27765(16) 0.0162(5) Uani 1 1 d . . . . .
C19A C 0.3578(3) -0.04382(19) 0.32883(17) 0.0169(5) Uani 1 1 d . . . . .
H19A H 0.323840 -0.097827 0.317913 0.020 Uiso 1 1 calc R U . . .
C20A C 0.2819(3) 0.00026(19) 0.39617(16) 0.0166(5) Uani 1 1 d . . . . .
C21A C 0.3340(3) 0.07943(19) 0.41316(16) 0.0168(5) Uani 1 1 d . . . . .
C22A C 0.4603(3) 0.1136(2) 0.36186(18) 0.0195(5) Uani 1 1 d . . . . .
C23A C 0.4363(4) 0.2789(2) 0.3779(3) 0.0470(9) Uani 1 1 d . . . . .
H23A H 0.487907 0.326040 0.389773 0.070 Uiso 1 1 calc R U . . .
H23B H 0.416108 0.304359 0.320206 0.070 Uiso 1 1 calc R U . . .
H23C H 0.349842 0.267885 0.423888 0.070 Uiso 1 1 calc R U . . .
C24A C 0.2927(3) 0.0889(2) 0.56095(18) 0.0246(6) Uani 1 1 d . . . . .
H24A H 0.233571 0.122767 0.604800 0.037 Uiso 1 1 calc R U . . .
H24B H 0.280742 0.018758 0.581647 0.037 Uiso 1 1 calc R U . . .
H24C H 0.389179 0.101686 0.552642 0.037 Uiso 1 1 calc R U . . .
C25A C 0.0954(3) -0.1024(2) 0.42925(18) 0.0215(6) Uani 1 1 d . . . . .
H25A H 0.005736 -0.115752 0.471465 0.032 Uiso 1 1 calc R U . . .
H25B H 0.082811 -0.081118 0.369232 0.032 Uiso 1 1 calc R U . . .
H25C H 0.156013 -0.161724 0.433557 0.032 Uiso 1 1 calc R U . . .
C26A C 0.3198(4) -0.2534(2) 0.0260(2) 0.0334(7) Uani 1 1 d . . . . .
H26A H 0.251201 -0.210122 0.000154 0.050 Uiso 1 1 calc R U . . .
H26B H 0.390486 -0.276335 -0.020787 0.050 Uiso 1 1 calc R U . . .
H26C H 0.274615 -0.309324 0.069069 0.050 Uiso 1 1 calc R U . . .
N1B N -0.0373(2) 0.55774(16) 0.78253(14) 0.0196(5) Uani 1 1 d . . . . .
O1B O 0.2855(3) 0.44888(18) 0.54076(15) 0.0396(6) Uani 1 1 d . . . . .
O2B O 0.1103(3) 0.30841(16) 0.55013(14) 0.0376(6) Uani 1 1 d . . . . .
O3B O -0.1469(3) 0.30229(16) 0.66222(17) 0.0439(6) Uani 1 1 d . . . . .
S1B S -0.28495(7) 0.69857(5) 0.81678(4) 0.02091(17) Uani 1 1 d . . . . .
S2B S 0.23896(7) 0.58487(6) 0.66333(5) 0.02698(18) Uani 1 1 d . . . . .
C1B C -0.0132(3) 0.65682(19) 0.74107(17) 0.0186(5) Uani 1 1 d . . . . .
C2B C 0.1143(3) 0.6808(2) 0.68338(18) 0.0209(6) Uani 1 1 d . . . . .
C3B C 0.1403(3) 0.7778(2) 0.64109(18) 0.0236(6) Uani 1 1 d . . . . .
H3B H 0.226992 0.793905 0.601101 0.028 Uiso 1 1 calc R U . . .
C4B C 0.0395(3) 0.8499(2) 0.65768(18) 0.0247(6) Uani 1 1 d . . . . .
H4B H 0.058071 0.916040 0.630288 0.030 Uiso 1 1 calc R U . . .
C5B C -0.0894(3) 0.8268(2) 0.71424(18) 0.0210(6) Uani 1 1 d . . . . .
H5B H -0.158220 0.877041 0.725446 0.025 Uiso 1 1 calc R U . . .
C6B C -0.1170(3) 0.72964(19) 0.75441(17) 0.0186(5) Uani 1 1 d . . . . .
C7B C -0.2449(3) 0.59171(19) 0.89173(18) 0.0189(5) Uani 1 1 d . . . . .
C8B C -0.3355(3) 0.5688(2) 0.97683(18) 0.0200(5) Uani 1 1 d . . . . .
H8B H -0.416589 0.609207 0.990832 0.024 Uiso 1 1 calc R U . . .
C9B C -0.3087(3) 0.4892(2) 1.03976(18) 0.0200(5) Uani 1 1 d . . . . .
C10B C -0.1839(3) 0.43140(19) 1.01933(18) 0.0182(5) Uani 1 1 d . . . . .
C11B C -0.1467(3) 0.3511(2) 1.08305(18) 0.0209(6) Uani 1 1 d . . . . .
H11B H -0.206558 0.335359 1.140625 0.025 Uiso 1 1 calc R U . . .
C12B C -0.0263(3) 0.2961(2) 1.06305(19) 0.0232(6) Uani 1 1 d . . . . .
H12B H -0.004428 0.241879 1.106168 0.028 Uiso 1 1 calc R U . . .
C13B C 0.0652(3) 0.3199(2) 0.97848(19) 0.0223(6) Uani 1 1 d . . . . .
H13B H 0.149400 0.282424 0.965222 0.027 Uiso 1 1 calc R U . . .
C14B C 0.0332(3) 0.39702(19) 0.91526(18) 0.0191(5) Uani 1 1 d . . . . .
H14B H 0.095968 0.412625 0.858685 0.023 Uiso 1 1 calc R U . . .
C15B C -0.0922(3) 0.45364(19) 0.93332(17) 0.0176(5) Uani 1 1 d . . . . .
C16B C -0.1283(3) 0.53390(19) 0.86798(17) 0.0177(5) Uani 1 1 d . . . . .
C17B C 0.1257(3) 0.4986(2) 0.66442(18) 0.0245(6) Uani 1 1 d . . . . .
C18B C 0.1622(3) 0.4384(2) 0.60378(19) 0.0280(7) Uani 1 1 d . . . . .
C19B C 0.0707(4) 0.3720(2) 0.60536(19) 0.0304(7) Uani 1 1 d . . . . .
C20B C -0.0600(4) 0.3678(2) 0.6657(2) 0.0292(7) Uani 1 1 d . . . . .
C21B C -0.0960(3) 0.4275(2) 0.72548(19) 0.0258(6) Uani 1 1 d . . . . .
H21B H -0.184053 0.424247 0.766333 0.031 Uiso 1 1 calc R U . . .
C22B C -0.0028(3) 0.4921(2) 0.72529(18) 0.0221(6) Uani 1 1 d . . . . .
C23B C 0.3993(5) 0.3926(4) 0.5604(3) 0.0701(15) Uani 1 1 d . . . . .
H23D H 0.479659 0.407346 0.509968 0.105 Uiso 1 1 calc R U . . .
H23E H 0.417460 0.407026 0.612308 0.105 Uiso 1 1 calc R U . . .
H23F H 0.381493 0.323485 0.572764 0.105 Uiso 1 1 calc R U . . .
C24B C 0.0638(3) 0.3397(2) 0.47120(19) 0.0279(6) Uani 1 1 d . . . . .
H24D H 0.095314 0.291412 0.435012 0.042 Uiso 1 1 calc R U . . .
H24E H -0.037088 0.346475 0.486540 0.042 Uiso 1 1 calc R U . . .
H24F H 0.101301 0.402563 0.437903 0.042 Uiso 1 1 calc R U . . .
C25B C -0.2910(4) 0.3403(4) 0.6621(4) 0.0626(12) Uani 1 1 d . . . . .
H25D H -0.344038 0.288224 0.659493 0.094 Uiso 1 1 calc R U . . .
H25E H -0.333637 0.363360 0.716183 0.094 Uiso 1 1 calc R U . . .
H25F H -0.290044 0.394369 0.610596 0.094 Uiso 1 1 calc R U . . .
C26B C -0.4087(3) 0.4654(2) 1.12970(19) 0.0255(6) Uani 1 1 d . . . . .
H26D H -0.373884 0.406798 1.166109 0.038 Uiso 1 1 calc R U . . .
H26E H -0.418420 0.520031 1.158178 0.038 Uiso 1 1 calc R U . . .
H26F H -0.498597 0.453871 1.123182 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.417(3) . ?
N1A C18A 1.418(3) . ?
N1A C16A 1.419(3) . ?
O3A C20A 1.360(3) . ?
O3A C25A 1.438(3) . ?
O2A C21A 1.377(3) . ?
O2A C24A 1.435(3) . ?
O1A C22A 1.374(3) . ?
O1A C23A 1.444(4) . ?
S2A C17A 1.772(3) . ?
S2A C2A 1.773(3) . ?
S1A C7A 1.763(3) . ?
S1A C6A 1.764(3) . ?
C1A C6A 1.391(4) . ?
C1A C2A 1.393(4) . ?
C2A C3A 1.391(4) . ?
C3A C4A 1.389(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.398(4) . ?
C5A H5A 0.9500 . ?
C7A C16A 1.368(4) . ?
C7A C8A 1.411(4) . ?
C8A C9A 1.369(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.434(4) . ?
C9A C26A 1.502(4) . ?
C10A C11A 1.416(4) . ?
C10A C15A 1.428(4) . ?
C11A C12A 1.368(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.407(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.369(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.419(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.434(4) . ?
C17A C18A 1.393(4) . ?
C17A C22A 1.400(4) . ?
C18A C19A 1.390(4) . ?
C19A C20A 1.391(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.412(4) . ?
C21A C22A 1.386(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
N1B C1B 1.418(3) . ?
N1B C16B 1.419(3) . ?
N1B C22B 1.423(3) . ?
O1B C18B 1.374(4) . ?
O1B C23B 1.384(5) . ?
O2B C19B 1.377(3) . ?
O2B C24B 1.429(3) . ?
O3B C20B 1.374(4) . ?
O3B C25B 1.492(5) . ?
S1B C6B 1.764(3) . ?
S1B C7B 1.771(3) . ?
S2B C17B 1.769(3) . ?
S2B C2B 1.770(3) . ?
C1B C2B 1.390(4) . ?
C1B C6B 1.395(4) . ?
C2B C3B 1.398(4) . ?
C3B C4B 1.377(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.397(4) . ?
C5B H5B 0.9500 . ?
C7B C16B 1.375(4) . ?
C7B C8B 1.412(4) . ?
C8B C9B 1.374(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.426(4) . ?
C9B C26B 1.510(4) . ?
C10B C11B 1.422(4) . ?
C10B C15B 1.427(4) . ?
C11B C12B 1.371(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.411(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.372(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.418(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.434(4) . ?
C17B C22B 1.396(4) . ?
C17B C18B 1.405(4) . ?
C18B C19B 1.389(5) . ?
C19B C20B 1.409(5) . ?
C20B C21B 1.389(4) . ?
C21B C22B 1.391(4) . ?
C21B H21B 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 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
C1A N1A C18A 116.3(2) . . ?
C1A N1A C16A 119.2(2) . . ?
C18A N1A C16A 121.7(2) . . ?
C20A O3A C25A 116.87(19) . . ?
C21A O2A C24A 113.1(2) . . ?
C22A O1A C23A 117.1(2) . . ?
C17A S2A C2A 98.01(13) . . ?
C7A S1A C6A 99.44(13) . . ?
C6A C1A C2A 119.7(3) . . ?
C6A C1A N1A 121.2(2) . . ?
C2A C1A N1A 119.0(2) . . ?
C3A C2A C1A 120.2(3) . . ?
C3A C2A S2A 121.6(2) . . ?
C1A C2A S2A 118.1(2) . . ?
C4A C3A C2A 119.7(3) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C5A C4A C3A 120.6(3) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.6(3) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
C1A C6A C5A 120.1(3) . . ?
C1A C6A S1A 119.7(2) . . ?
C5A C6A S1A 120.1(2) . . ?
C16A C7A C8A 120.7(3) . . ?
C16A C7A S1A 121.1(2) . . ?
C8A C7A S1A 118.1(2) . . ?
C9A C8A C7A 121.9(3) . . ?
C9A C8A H8A 119.0 . . ?
C7A C8A H8A 119.0 . . ?
C8A C9A C10A 118.7(3) . . ?
C8A C9A C26A 120.8(3) . . ?
C10A C9A C26A 120.5(3) . . ?
C11A C10A C15A 118.4(2) . . ?
C11A C10A C9A 121.8(3) . . ?
C15A C10A C9A 119.8(2) . . ?
C12A C11A C10A 121.4(3) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C11A C12A C13A 119.9(3) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.6(3) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 120.7(2) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A C10A 118.8(2) . . ?
C14A C15A C16A 122.2(2) . . ?
C10A C15A C16A 119.0(2) . . ?
C7A C16A N1A 120.8(2) . . ?
C7A C16A C15A 119.7(2) . . ?
N1A C16A C15A 119.4(2) . . ?
C18A C17A C22A 119.2(2) . . ?
C18A C17A S2A 119.3(2) . . ?
C22A C17A S2A 121.5(2) . . ?
C19A C18A C17A 121.1(2) . . ?
C19A C18A N1A 121.1(2) . . ?
C17A C18A N1A 117.8(2) . . ?
C18A C19A C20A 119.4(2) . . ?
C18A C19A H19A 120.3 . . ?
C20A C19A H19A 120.3 . . ?
O3A C20A C19A 124.6(2) . . ?
O3A C20A C21A 115.4(2) . . ?
C19A C20A C21A 120.1(2) . . ?
O2A C21A C22A 121.2(2) . . ?
O2A C21A C20A 119.0(2) . . ?
C22A C21A C20A 119.7(2) . . ?
O1A C22A C21A 121.9(2) . . ?
O1A C22A C17A 117.6(2) . . ?
C21A C22A C17A 120.4(2) . . ?
O1A C23A H23A 109.5 . . ?
O1A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
O1A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O2A C24A H24A 109.5 . . ?
O2A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O2A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O3A C25A H25A 109.5 . . ?
O3A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O3A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C9A C26A H26A 109.5 . . ?
C9A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C9A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C1B N1B C16B 119.4(2) . . ?
C1B N1B C22B 115.6(2) . . ?
C16B N1B C22B 122.1(2) . . ?
C18B O1B C23B 118.1(3) . . ?
C19B O2B C24B 113.6(2) . . ?
C20B O3B C25B 116.0(3) . . ?
C6B S1B C7B 99.68(13) . . ?
C17B S2B C2B 97.82(13) . . ?
C2B C1B C6B 119.8(3) . . ?
C2B C1B N1B 119.2(2) . . ?
C6B C1B N1B 121.0(2) . . ?
C1B C2B C3B 120.3(3) . . ?
C1B C2B S2B 118.1(2) . . ?
C3B C2B S2B 121.6(2) . . ?
C4B C3B C2B 119.7(3) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 120.6(3) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 119.8(3) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C5B 119.7(3) . . ?
C1B C6B S1B 120.1(2) . . ?
C5B C6B S1B 120.1(2) . . ?
C16B C7B C8B 121.3(2) . . ?
C16B C7B S1B 120.9(2) . . ?
C8B C7B S1B 117.9(2) . . ?
C9B C8B C7B 121.3(3) . . ?
C9B C8B H8B 119.3 . . ?
C7B C8B H8B 119.3 . . ?
C8B C9B C10B 118.9(3) . . ?
C8B C9B C26B 120.2(3) . . ?
C10B C9B C26B 120.9(2) . . ?
C11B C10B C9B 121.6(3) . . ?
C11B C10B C15B 118.3(2) . . ?
C9B C10B C15B 120.1(2) . . ?
C12B C11B C10B 121.3(3) . . ?
C12B C11B H11B 119.3 . . ?
C10B C11B H11B 119.3 . . ?
C11B C12B C13B 120.0(3) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.4(3) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C13B C14B C15B 120.8(3) . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B C10B 119.1(2) . . ?
C14B C15B C16B 121.7(2) . . ?
C10B C15B C16B 119.1(2) . . ?
C7B C16B N1B 120.9(2) . . ?
C7B C16B C15B 119.1(2) . . ?
N1B C16B C15B 119.7(2) . . ?
C22B C17B C18B 119.8(3) . . ?
C22B C17B S2B 119.2(2) . . ?
C18B C17B S2B 121.0(2) . . ?
O1B C18B C19B 120.5(3) . . ?
O1B C18B C17B 119.6(3) . . ?
C19B C18B C17B 119.8(3) . . ?
O2B C19B C18B 119.7(3) . . ?
O2B C19B C20B 120.4(3) . . ?
C18B C19B C20B 119.8(3) . . ?
O3B C20B C21B 122.9(3) . . ?
O3B C20B C19B 116.8(3) . . ?
C21B C20B C19B 120.3(3) . . ?
C20B C21B C22B 119.8(3) . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B C17B 120.5(3) . . ?
C21B C22B N1B 121.8(3) . . ?
C17B C22B N1B 117.6(3) . . ?
O1B C23B H23D 109.5 . . ?
O1B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
O1B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O2B C24B H24D 109.5 . . ?
O2B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O2B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O3B C25B H25D 109.5 . . ?
O3B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
O3B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C9B C26B H26D 109.5 . . ?
C9B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C9B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

_refine_diff_density_max         1.579
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.079

