# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_sto709f1b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2478910'
loop_
_audit_author_name
_audit_author_address
'Mercedes Zurro de la Fuente'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 F N O6 S'
_chemical_formula_sum            'C27 H26 F N O6 S'
_chemical_formula_weight         511.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.532(6)
_cell_length_b                   12.602(7)
_cell_length_c                   13.827(7)
_cell_angle_alpha                66.33(4)
_cell_angle_beta                 89.21(3)
_cell_angle_gamma                71.32(3)
_cell_volume                     1278.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8147
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1129 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.7832. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3595
_reflns_number_total             5024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1595P)²+0.9347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C27
 1.44 with sigma of 0.02
3. Rigid bond restraints
 C26, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C23)
Uanis(C27) = Uanis(C24)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C5(H5), C19(H19), C16(H16), C4(H4), C14(H14), C10(H10),
 C17(H17), C13(H13), C11(H11), C12(H12)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83770(11) 0.60841(9) 0.25408(7) 0.0598(4) Uani 1 1 d . . . . .
O1 O 0.9630(3) 0.4938(3) 0.3187(2) 0.0690(7) Uani 1 1 d . . . . .
O2 O 0.8461(4) 0.6697(3) 0.1430(2) 0.0745(8) Uani 1 1 d . . . . .
O4 O 0.6607(5) 0.3001(3) 0.4910(2) 0.0786(9) Uani 1 1 d . . . . .
O3 O 0.6990(4) 0.4690(3) 0.4870(2) 0.0743(8) Uani 1 1 d . . . . .
N1 N 0.6598(4) 0.5800(3) 0.2676(2) 0.0552(7) Uani 1 1 d . . . . .
O6 O 0.7906(4) 0.4161(3) 0.1844(2) 0.0794(9) Uani 1 1 d . U . . .
O5 O 0.8644(5) 0.2591(3) 0.3469(3) 0.0912(10) Uani 1 1 d . . . . .
C1 C 0.5102(4) 0.6627(3) 0.1992(3) 0.0553(8) Uani 1 1 d . . . . .
C6 C 0.3966(5) 0.6025(4) 0.2081(3) 0.0610(9) Uani 1 1 d . . . . .
C8 C 0.6533(4) 0.4539(3) 0.3215(3) 0.0545(8) Uani 1 1 d . . . . .
C22 C 0.6770(5) 0.4097(3) 0.4428(3) 0.0587(9) Uani 1 1 d . . . . .
C7 C 0.4672(5) 0.4688(4) 0.2856(3) 0.0598(9) Uani 1 1 d . . . . .
H7 H 0.407114 0.458514 0.347844 0.072 Uiso 1 1 calc R . . . .
C15 C 0.8257(5) 0.7138(4) 0.3096(3) 0.0633(9) Uani 1 1 d . . . . .
C2 C 0.4702(5) 0.7869(4) 0.1344(3) 0.0688(10) Uani 1 1 d . . . . .
H2 H 0.546965 0.827187 0.126706 0.083 Uiso 1 1 calc R . . . .
C20 C 0.8493(5) 0.6739(4) 0.4186(3) 0.0661(10) Uani 1 1 d . . . . .
H20 H 0.864434 0.592213 0.463423 0.079 Uiso 1 1 calc R . . . .
C25 C 0.7840(5) 0.3627(4) 0.2877(3) 0.0642(9) Uani 1 1 d . . . . .
C5 C 0.2371(5) 0.6690(5) 0.1525(4) 0.0821(13) Uani 1 1 d . . . . .
H5 H 0.159773 0.629641 0.158397 0.099 Uiso 1 1 calc R . . . .
C9 C 0.4503(5) 0.3782(4) 0.2434(3) 0.0682(10) Uani 1 1 d . . . . .
C19 C 0.8500(6) 0.7563(4) 0.4605(4) 0.0766(12) Uani 1 1 d . . . . .
H19 H 0.866969 0.729118 0.534008 0.092 Uiso 1 1 calc R . . . .
C23 C 0.6759(10) 0.2487(5) 0.6066(4) 0.1169(16) Uani 1 1 d . . . . .
H23A H 0.584098 0.298448 0.629303 0.140 Uiso 1 1 calc R . . . .
H23B H 0.779675 0.247569 0.635526 0.140 Uiso 1 1 calc R . . . .
C16 C 0.8060(6) 0.8353(4) 0.2418(4) 0.0810(13) Uani 1 1 d . . . . .
H16 H 0.793488 0.861331 0.168251 0.097 Uiso 1 1 calc R . . . .
C3 C 0.3103(6) 0.8473(4) 0.0822(4) 0.0836(13) Uani 1 1 d . . . . .
C4 C 0.1928(6) 0.7946(5) 0.0879(4) 0.0941(15) Uani 1 1 d . . . . .
H4 H 0.086546 0.840617 0.050078 0.113 Uiso 1 1 calc R . . . .
C14 C 0.4368(7) 0.2669(5) 0.3126(5) 0.0951(16) Uani 1 1 d . . . . .
H14 H 0.438059 0.247456 0.385052 0.114 Uiso 1 1 calc R . . . .
C18 C 0.8261(7) 0.8793(4) 0.3952(5) 0.0879(14) Uani 1 1 d . . . . .
C10 C 0.4448(7) 0.4036(5) 0.1367(4) 0.0903(15) Uani 1 1 d . . . . .
H10 H 0.451686 0.478409 0.088677 0.108 Uiso 1 1 calc R . . . .
C17 C 0.8052(8) 0.9164(4) 0.2855(5) 0.0979(17) Uani 1 1 d . . . . .
H17 H 0.790255 0.997993 0.240498 0.117 Uiso 1 1 calc R . . . .
C13 C 0.4212(10) 0.1841(6) 0.2735(7) 0.125(2) Uani 1 1 d . . . . .
H13 H 0.415534 0.108439 0.320502 0.150 Uiso 1 1 calc R . . . .
C24 C 0.6730(15) 0.1233(8) 0.6446(7) 0.166(3) Uani 1 1 d . . . . .
H24A H 0.570860 0.125296 0.614341 0.250 Uiso 1 1 calc GR . . . .
H24B H 0.680090 0.087806 0.720845 0.250 Uiso 1 1 calc GR . . . .
H24C H 0.766032 0.074267 0.623446 0.250 Uiso 1 1 calc GR . . . .
C21 C 0.8267(10) 0.9660(5) 0.4443(6) 0.126(2) Uani 1 1 d . . . . .
H21A H 0.718275 0.996022 0.463766 0.189 Uiso 1 1 calc GR . . . .
H21B H 0.853902 1.034254 0.393872 0.189 Uiso 1 1 calc GR . . . .
H21C H 0.908219 0.923237 0.506688 0.189 Uiso 1 1 calc GR . . . .
C11 C 0.4294(9) 0.3197(7) 0.0988(6) 0.116(2) Uani 1 1 d . . . . .
H11 H 0.429440 0.337633 0.026710 0.139 Uiso 1 1 calc R . . . .
C12 C 0.4143(9) 0.2129(7) 0.1669(7) 0.117(2) Uani 1 1 d . . . . .
H12 H 0.399189 0.158381 0.141367 0.141 Uiso 1 1 calc R . . . .
C26 C 0.9341(10) 0.3532(5) 0.1425(5) 0.1169(16) Uani 1 1 d D U . . .
H26A H 0.951790 0.413411 0.076681 0.140 Uiso 1 1 calc R . . . .
H26B H 1.033600 0.319588 0.193278 0.140 Uiso 1 1 calc R . . . .
C27 C 0.9132(15) 0.2650(8) 0.1245(7) 0.166(3) Uani 1 1 d D . . . .
H27A H 0.879787 0.211354 0.186268 0.250 Uiso 1 1 calc GR . . . .
H27B H 1.016075 0.218877 0.109002 0.250 Uiso 1 1 calc GR . . . .
H27C H 0.828336 0.299422 0.064775 0.250 Uiso 1 1 calc GR . . . .
F1 F 0.2673(5) 0.9724(3) 0.0183(3) 0.1285(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.425(3) . ?
S1 O2 1.429(3) . ?
S1 N1 1.659(3) . ?
S1 C15 1.759(4) . ?
O4 C22 1.324(4) . ?
O4 C23 1.453(6) . ?
O3 C22 1.194(4) . ?
N1 C1 1.414(5) . ?
N1 C8 1.480(4) . ?
O6 C25 1.321(5) . ?
O6 C26 1.480(7) . ?
O5 C25 1.195(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.382(5) . ?
C6 C7 1.506(6) . ?
C6 C5 1.388(6) . ?
C8 C22 1.534(5) . ?
C8 C7 1.600(5) . ?
C8 C25 1.542(5) . ?
C7 H7 0.9800 . ?
C7 C9 1.519(5) . ?
C15 C20 1.378(6) . ?
C15 C16 1.392(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(7) . ?
C9 C14 1.386(6) . ?
C9 C10 1.377(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.392(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.461(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(7) . ?
C3 C4 1.354(7) . ?
C3 F1 1.386(6) . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.393(8) . ?
C18 C17 1.392(8) . ?
C18 C21 1.501(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(7) . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.367(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.343(9) . ?
C12 H12 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.296(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
O1 S1 O2 120.52(19) . . ?
O1 S1 N1 105.01(16) . . ?
O1 S1 C15 108.58(18) . . ?
O2 S1 N1 108.33(17) . . ?
O2 S1 C15 106.98(19) . . ?
N1 S1 C15 106.68(17) . . ?
C22 O4 C23 116.3(4) . . ?
C1 N1 S1 122.4(2) . . ?
C1 N1 C8 111.2(3) . . ?
C8 N1 S1 122.8(2) . . ?
C25 O6 C26 116.9(4) . . ?
C6 C1 N1 109.9(3) . . ?
C2 C1 N1 128.3(3) . . ?
C2 C1 C6 121.7(4) . . ?
C1 C6 C7 111.9(3) . . ?
C1 C6 C5 119.3(4) . . ?
C5 C6 C7 128.7(4) . . ?
N1 C8 C22 110.5(3) . . ?
N1 C8 C7 104.2(3) . . ?
N1 C8 C25 111.5(3) . . ?
C22 C8 C7 108.1(3) . . ?
C22 C8 C25 110.7(3) . . ?
C25 C8 C7 111.6(3) . . ?
O4 C22 C8 110.6(3) . . ?
O3 C22 O4 124.9(3) . . ?
O3 C22 C8 124.4(3) . . ?
C6 C7 C8 102.5(3) . . ?
C6 C7 H7 107.6 . . ?
C6 C7 C9 114.9(3) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 C8 116.2(3) . . ?
C9 C7 H7 107.6 . . ?
C20 C15 S1 120.2(3) . . ?
C20 C15 C16 120.8(4) . . ?
C16 C15 S1 118.8(3) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 C1 115.9(4) . . ?
C3 C2 H2 122.0 . . ?
C15 C20 H20 120.3 . . ?
C15 C20 C19 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
O6 C25 C8 109.7(3) . . ?
O5 C25 O6 126.0(4) . . ?
O5 C25 C8 124.3(4) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C14 C9 C7 120.1(4) . . ?
C10 C9 C7 122.1(4) . . ?
C10 C9 C14 117.8(4) . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
O4 C23 H23A 110.2 . . ?
O4 C23 H23B 110.2 . . ?
O4 C23 C24 107.8(5) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 H16 120.6 . . ?
C2 C3 F1 116.6(5) . . ?
C4 C3 C2 125.4(5) . . ?
C4 C3 F1 118.0(4) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.3 . . ?
C9 C14 H14 120.1 . . ?
C9 C14 C13 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C19 C18 C21 119.7(5) . . ?
C17 C18 C19 117.8(4) . . ?
C17 C18 C21 122.5(5) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 H13 119.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
O6 C26 H26A 109.0 . . ?
O6 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 O6 113.0(8) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N1 C1 C6 162.9(3) . . . . ?
S1 N1 C1 C2 -19.7(5) . . . . ?
S1 N1 C8 C22 80.1(3) . . . . ?
S1 N1 C8 C7 -164.0(2) . . . . ?
S1 N1 C8 C25 -43.5(4) . . . . ?
S1 C15 C20 C19 175.9(3) . . . . ?
S1 C15 C16 C17 -176.7(4) . . . . ?
O1 S1 N1 C1 -166.3(3) . . . . ?
O1 S1 N1 C8 -9.6(3) . . . . ?
O1 S1 C15 C20 -35.6(4) . . . . ?
O1 S1 C15 C16 139.2(4) . . . . ?
O2 S1 N1 C1 -36.3(3) . . . . ?
O2 S1 N1 C8 120.4(3) . . . . ?
O2 S1 C15 C20 -167.2(3) . . . . ?
O2 S1 C15 C16 7.6(4) . . . . ?
N1 S1 C15 C20 77.1(3) . . . . ?
N1 S1 C15 C16 -108.1(4) . . . . ?
N1 C1 C6 C7 -0.8(4) . . . . ?
N1 C1 C6 C5 176.0(3) . . . . ?
N1 C1 C2 C3 -175.2(4) . . . . ?
N1 C8 C22 O4 176.0(3) . . . . ?
N1 C8 C22 O3 -0.6(5) . . . . ?
N1 C8 C7 C6 4.2(3) . . . . ?
N1 C8 C7 C9 130.4(3) . . . . ?
N1 C8 C25 O6 -40.4(4) . . . . ?
N1 C8 C25 O5 140.5(4) . . . . ?
C1 N1 C8 C22 -120.9(3) . . . . ?
C1 N1 C8 C7 -5.0(3) . . . . ?
C1 N1 C8 C25 115.5(3) . . . . ?
C1 C6 C7 C8 -2.3(4) . . . . ?
C1 C6 C7 C9 -129.3(3) . . . . ?
C1 C6 C5 C4 0.6(7) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C1 C2 C3 F1 178.9(4) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C6 C7 C9 C14 -150.6(4) . . . . ?
C6 C7 C9 C10 28.3(6) . . . . ?
C6 C5 C4 C3 0.0(8) . . . . ?
C8 N1 C1 C6 3.8(4) . . . . ?
C8 N1 C1 C2 -178.8(4) . . . . ?
C8 C7 C9 C14 89.7(5) . . . . ?
C8 C7 C9 C10 -91.4(5) . . . . ?
C22 O4 C23 C24 -173.8(6) . . . . ?
C22 C8 C7 C6 121.8(3) . . . . ?
C22 C8 C7 C9 -112.0(3) . . . . ?
C22 C8 C25 O6 -163.9(3) . . . . ?
C22 C8 C25 O5 17.0(5) . . . . ?
C7 C6 C5 C4 176.7(4) . . . . ?
C7 C8 C22 O4 62.6(4) . . . . ?
C7 C8 C22 O3 -114.1(4) . . . . ?
C7 C8 C25 O6 75.7(4) . . . . ?
C7 C8 C25 O5 -103.4(5) . . . . ?
C7 C9 C14 C13 180.0(5) . . . . ?
C7 C9 C10 C11 180.0(5) . . . . ?
C15 S1 N1 C1 78.5(3) . . . . ?
C15 S1 N1 C8 -124.8(3) . . . . ?
C15 C20 C19 C18 0.6(7) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C20 C15 C16 C17 -2.0(7) . . . . ?
C20 C19 C18 C17 -1.5(8) . . . . ?
C20 C19 C18 C21 179.6(5) . . . . ?
C25 O6 C26 C27 82.2(7) . . . . ?
C25 C8 C22 O4 -59.9(4) . . . . ?
C25 C8 C22 O3 123.4(4) . . . . ?
C25 C8 C7 C6 -116.2(3) . . . . ?
C25 C8 C7 C9 10.0(4) . . . . ?
C5 C6 C7 C8 -178.6(4) . . . . ?
C5 C6 C7 C9 54.4(5) . . . . ?
C9 C14 C13 C12 -1.9(10) . . . . ?
C9 C10 C11 C12 2.0(10) . . . . ?
C19 C18 C17 C16 0.7(8) . . . . ?
C23 O4 C22 O3 -1.8(7) . . . . ?
C23 O4 C22 C8 -178.5(4) . . . . ?
C16 C15 C20 C19 1.2(6) . . . . ?
C14 C9 C10 C11 -1.1(8) . . . . ?
C14 C13 C12 C11 2.7(12) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
C10 C11 C12 C13 -2.8(11) . . . . ?
C21 C18 C17 C16 179.6(6) . . . . ?
C26 O6 C25 O5 -14.3(7) . . . . ?
C26 O6 C25 C8 166.6(4) . . . . ?
F1 C3 C4 C5 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_sto709f1b_0m_a      
;
PROBLEM: Hirshfeld Test Diff for O6 --C26 . 11.7 s.u.
RESPONSE: This alert is generated because of the residual density close to O
atom and the disorder of ethylene site.
;
_vrf_PLAT360_sto709f1b_0m_a      
;
PROBLEM: Short C(sp3)-C(sp3) Bond C26 - C27 . 1.30 Ang.
RESPONSE: Restraints as EADP, DFIX, DELU refinement have deliberately been
employed for the ethylene disorder for which modelling was attempeted.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_sto775c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2478916'
loop_
_audit_author_name
_audit_author_address
'Mercedes Zurro de la Fuente'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2025-08-07 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 N O6 S'
_chemical_formula_sum            'C25 H31 N O6 S'
_chemical_formula_weight         473.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   8.7430(15)
_cell_length_b                   9.576(4)
_cell_length_c                   14.697(3)
_cell_angle_alpha                93.60(2)
_cell_angle_beta                 93.791(15)
_cell_angle_gamma                90.125(10)
_cell_volume                     1225.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      5.73
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1383 before and 0.0924 after correction. The Ratio of minimum to maximum transmission is 0.6003. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31493
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        66.974
_diffrn_reflns_theta_max         66.974
_diffrn_reflns_theta_min         4.627
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                8001
_reflns_number_total             8290
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0922P)²+0.5251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
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. Uiso/Uaniso restraints and constraints
Uanis(C49) = Uanis(C24)
Uanis(C50) = Uanis(C25)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C47(H47A,H47B), C20(H20A,H20B), C48(H48A,H48B), C23(H23A,
 H23B), C42(H42A,H42B), C17(H17A,H17B), C49(H49A,H49B), C45(H45A,H45B),
 C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C2(H2), C3(H3), C28(H28), C5(H5), C35(H35), C14(H14), C4(H4),
 C39(H39), C10(H10), C30(H30), C13(H13), C29(H29), C11(H11), C36(H36), C38(H38)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C50(H50A,H50B,
 H50C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C21(H21A,H21B,H21C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.52934(9) 0.25869(9) 0.16374(7) 0.0298(2) Uani 1 1 d . . . . .
S2 S 0.39352(10) 0.73195(9) 0.84780(7) 0.0316(3) Uani 1 1 d . . . . .
O2 O 0.5909(4) 0.3544(3) 0.2350(2) 0.0422(7) Uani 1 1 d . . . . .
O8 O 0.3276(4) 0.8202(3) 0.7807(2) 0.0419(7) Uani 1 1 d . . . . .
O1 O 0.5682(4) 0.2729(3) 0.0717(2) 0.0390(7) Uani 1 1 d . . . . .
O4 O 0.1996(4) 0.6193(3) 0.2059(2) 0.0425(8) Uani 1 1 d . . . . .
O7 O 0.3619(4) 0.7567(4) 0.9416(2) 0.0428(8) Uani 1 1 d . . . . .
O5 O 0.3449(4) 0.2823(4) 0.3643(2) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.3500(4) 0.5163(3) 0.3573(2) 0.0425(8) Uani 1 1 d . . . . .
O12 O 0.5581(4) 0.9593(4) 0.6561(2) 0.0466(8) Uani 1 1 d . . . . .
O10 O 0.7267(4) 1.0841(3) 0.8014(2) 0.0433(8) Uani 1 1 d . . . . .
O11 O 0.5589(5) 0.7252(4) 0.6444(2) 0.0496(9) Uani 1 1 d . . . . .
O3 O 0.3793(5) 0.5304(4) 0.1186(3) 0.0514(9) Uani 1 1 d . . . . .
N2 N 0.5794(4) 0.7375(4) 0.8367(2) 0.0289(7) Uani 1 1 d . . . . .
O9 O 0.5496(5) 1.0143(4) 0.8922(3) 0.0516(9) Uani 1 1 d . . . . .
N1 N 0.3417(4) 0.2644(3) 0.1711(2) 0.0269(7) Uani 1 1 d . . . . .
C19 C 0.2901(5) 0.5188(4) 0.1760(3) 0.0316(9) Uani 1 1 d . . . . .
C1 C 0.2354(4) 0.1944(4) 0.1064(3) 0.0277(8) Uani 1 1 d . . . . .
C31 C 0.8355(5) 0.7139(4) 0.8759(3) 0.0318(9) Uani 1 1 d . . . . .
C26 C 0.6895(5) 0.6759(4) 0.8977(3) 0.0287(8) Uani 1 1 d . . . . .
C8 C 0.2650(5) 0.3799(4) 0.2215(3) 0.0281(8) Uani 1 1 d . . . . .
C32 C 0.8299(5) 0.7999(4) 0.7937(3) 0.0331(9) Uani 1 1 d . . . . .
H32 H 0.893972 0.884793 0.808012 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0882(5) 0.2381(4) 0.1244(3) 0.0291(8) Uani 1 1 d . . . . .
C16 C 0.3261(5) 0.3870(5) 0.3225(3) 0.0331(9) Uani 1 1 d . . . . .
C27 C 0.6665(5) 0.5875(4) 0.9665(3) 0.0329(9) Uani 1 1 d . . . . .
H27 H 0.567279 0.564207 0.981705 0.039 Uiso 1 1 calc R . . . .
C33 C 0.6549(5) 0.8440(4) 0.7859(3) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.2631(5) 0.0944(4) 0.0380(3) 0.0309(8) Uani 1 1 d . . . . .
H2 H 0.363555 0.067690 0.025972 0.037 Uiso 1 1 calc R . . . .
C44 C 0.5840(5) 0.8341(5) 0.6870(3) 0.0341(9) Uani 1 1 d . . . . .
C9 C 0.5789(5) 0.0866(5) 0.1905(3) 0.0313(8) Uani 1 1 d . . . . .
C3 C 0.1363(5) 0.0344(5) -0.0127(3) 0.0385(10) Uani 1 1 d . . . . .
H3 H 0.150997 -0.035890 -0.058789 0.046 Uiso 1 1 calc R . . . .
C7 C 0.0891(5) 0.3363(4) 0.2083(3) 0.0312(9) Uani 1 1 d . . . . .
H7 H 0.026345 0.419474 0.195120 0.037 Uiso 1 1 calc R . . . .
C41 C 0.6360(5) 0.9902(4) 0.8333(3) 0.0324(9) Uani 1 1 d . . . . .
C28 C 0.7951(6) 0.5347(5) 1.0121(3) 0.0408(10) Uani 1 1 d . . . . .
H28 H 0.782753 0.472401 1.058077 0.049 Uiso 1 1 calc R . . . .
C5 C -0.0364(5) 0.1794(5) 0.0718(3) 0.0397(10) Uani 1 1 d . . . . .
H5 H -0.136633 0.208786 0.082257 0.048 Uiso 1 1 calc R . . . .
C22 C 0.0220(6) 0.2599(6) 0.2861(4) 0.0437(11) Uani 1 1 d . . . . .
H22A H -0.070171 0.208657 0.261296 0.052 Uiso 1 1 calc R . . . .
H22B H 0.096735 0.190989 0.307236 0.052 Uiso 1 1 calc R . . . .
C35 C 0.3047(6) 0.4666(5) 0.8808(4) 0.0429(10) Uani 1 1 d . . . . .
H35 H 0.316174 0.495409 0.943192 0.051 Uiso 1 1 calc R . . . .
C14 C 0.5766(7) 0.0496(6) 0.2797(4) 0.0536(14) Uani 1 1 d . . . . .
H14 H 0.540587 0.112486 0.325042 0.064 Uiso 1 1 calc R . . . .
C47 C 0.8930(6) 0.7149(5) 0.7114(3) 0.0415(11) Uani 1 1 d . . . . .
H47A H 0.985433 0.665724 0.732852 0.050 Uiso 1 1 calc R . . . .
H47B H 0.816726 0.644050 0.688326 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6828(6) -0.1771(5) 0.2349(4) 0.0453(11) Uani 1 1 d . . . . .
C34 C 0.3400(5) 0.5568(5) 0.8155(3) 0.0342(9) Uani 1 1 d . . . . .
C20 C 0.2249(7) 0.7584(5) 0.1706(4) 0.0487(13) Uani 1 1 d . . . . .
H20A H 0.334714 0.780537 0.174584 0.058 Uiso 1 1 calc R . . . .
H20B H 0.186799 0.758171 0.106319 0.058 Uiso 1 1 calc R . . . .
C4 C -0.0111(6) 0.0774(5) 0.0041(4) 0.0450(11) Uani 1 1 d . . . . .
H4 H -0.094944 0.036313 -0.031134 0.054 Uiso 1 1 calc R . . . .
C39 C 0.3229(7) 0.5142(6) 0.7234(4) 0.0500(12) Uani 1 1 d . . . . .
H39 H 0.347019 0.575207 0.678645 0.060 Uiso 1 1 calc R . . . .
C37 C 0.2363(6) 0.2862(6) 0.7636(4) 0.0493(12) Uani 1 1 d . . . . .
C10 C 0.6308(6) -0.0060(5) 0.1241(3) 0.0405(10) Uani 1 1 d . . . . .
H10 H 0.630902 0.018880 0.063207 0.049 Uiso 1 1 calc R . . . .
C30 C 0.9626(5) 0.6628(5) 0.9240(4) 0.0420(10) Uani 1 1 d . . . . .
H30 H 1.061829 0.689771 0.911041 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6288(8) -0.0828(6) 0.3015(4) 0.0603(15) Uani 1 1 d . . . . .
H13 H 0.627419 -0.108899 0.362067 0.072 Uiso 1 1 calc R . . . .
C29 C 0.9415(6) 0.5716(6) 0.9916(4) 0.0465(11) Uani 1 1 d . . . . .
H29 H 1.026988 0.534423 1.023701 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6827(7) -0.1360(6) 0.1478(4) 0.0493(12) Uani 1 1 d . . . . .
H11 H 0.719135 -0.198210 0.102280 0.059 Uiso 1 1 calc R . . . .
C48 C 0.9325(7) 0.8025(6) 0.6326(4) 0.0532(13) Uani 1 1 d . . . . .
H48A H 1.008841 0.873961 0.654603 0.064 Uiso 1 1 calc R . . . .
H48B H 0.840342 0.850158 0.609095 0.064 Uiso 1 1 calc R . . . .
C36 C 0.2527(7) 0.3345(6) 0.8536(4) 0.0512(12) Uani 1 1 d . . . . .
H36 H 0.227229 0.274423 0.898504 0.061 Uiso 1 1 calc R . . . .
C38 C 0.2701(8) 0.3813(6) 0.6990(4) 0.0587(14) Uani 1 1 d . . . . .
H38 H 0.256179 0.352842 0.636650 0.070 Uiso 1 1 calc R . . . .
C23 C -0.0197(7) 0.3544(7) 0.3680(4) 0.0596(15) Uani 1 1 d . . . . .
H23A H -0.106291 0.413504 0.349739 0.072 Uiso 1 1 calc R . . . .
H23B H 0.067538 0.415813 0.388030 0.072 Uiso 1 1 calc R . . . .
C42 C 0.7045(9) 1.2303(6) 0.8361(4) 0.0585(15) Uani 1 1 d . . . . .
H42A H 0.595029 1.249532 0.840165 0.070 Uiso 1 1 calc R . . . .
H42B H 0.755886 1.246458 0.897197 0.070 Uiso 1 1 calc R . . . .
C17 C 0.4015(7) 0.5284(7) 0.4549(3) 0.0557(14) Uani 1 1 d . . . . .
H17A H 0.381878 0.623564 0.479733 0.067 Uiso 1 1 calc R . . . .
H17B H 0.341868 0.463542 0.487671 0.067 Uiso 1 1 calc R . . . .
C49 C 0.9960(15) 0.7088(13) 0.5557(6) 0.112(2) Uani 1 1 d . . . . .
H49A H 0.918548 0.638341 0.533608 0.134 Uiso 1 1 calc R . . . .
H49B H 1.086298 0.659512 0.580141 0.134 Uiso 1 1 calc R . . . .
C15 C 0.7383(9) -0.3192(6) 0.2579(5) 0.0675(17) Uani 1 1 d . . . . .
H15A H 0.767591 -0.318469 0.322786 0.101 Uiso 1 1 calc GR . . . .
H15B H 0.826220 -0.343679 0.223417 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.657046 -0.387390 0.242551 0.101 Uiso 1 1 calc GR . . . .
C40 C 0.1806(9) 0.1409(6) 0.7349(5) 0.0673(17) Uani 1 1 d . . . . .
H40A H 0.261273 0.074489 0.748610 0.101 Uiso 1 1 calc GR . . . .
H40B H 0.153060 0.134376 0.669717 0.101 Uiso 1 1 calc GR . . . .
H40C H 0.091607 0.119695 0.767691 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.5654(9) 0.4977(9) 0.4705(5) 0.0732(19) Uani 1 1 d . . . . .
H18A H 0.585132 0.402840 0.447249 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.594163 0.507107 0.535501 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.625160 0.562791 0.439120 0.110 Uiso 1 1 calc GR . . . .
C45 C 0.4901(10) 0.9582(9) 0.5624(4) 0.079(2) Uani 1 1 d . . . . .
H45A H 0.551085 0.900244 0.521263 0.095 Uiso 1 1 calc R . . . .
H45B H 0.385623 0.920073 0.559087 0.095 Uiso 1 1 calc R . . . .
C50 C 1.0408(17) 0.7914(19) 0.4750(8) 0.143(4) Uani 1 1 d . . . . .
H50A H 1.093145 0.730072 0.432288 0.215 Uiso 1 1 calc GR . . . .
H50B H 1.108403 0.868278 0.497419 0.215 Uiso 1 1 calc GR . . . .
H50C H 0.949272 0.828134 0.444312 0.215 Uiso 1 1 calc GR . . . .
C46 C 0.4882(17) 1.1028(13) 0.5365(6) 0.131(5) Uani 1 1 d . . . . .
H46A H 0.426808 1.108972 0.479467 0.197 Uiso 1 1 calc GR . . . .
H46B H 0.592094 1.133521 0.528868 0.197 Uiso 1 1 calc GR . . . .
H46C H 0.444381 1.162052 0.583919 0.197 Uiso 1 1 calc GR . . . .
C43 C 0.7689(19) 1.3206(8) 0.7736(9) 0.135(5) Uani 1 1 d . . . . .
H43A H 0.716262 1.304751 0.713586 0.203 Uiso 1 1 calc GR . . . .
H43B H 0.876989 1.300290 0.769747 0.203 Uiso 1 1 calc GR . . . .
H43C H 0.756700 1.417418 0.795243 0.203 Uiso 1 1 calc GR . . . .
C21 C 0.1446(15) 0.8616(8) 0.2243(7) 0.110(4) Uani 1 1 d . . . . .
H21A H 0.149433 0.951154 0.197175 0.166 Uiso 1 1 calc GR . . . .
H21B H 0.191906 0.870089 0.286003 0.166 Uiso 1 1 calc GR . . . .
H21C H 0.038314 0.833162 0.225961 0.166 Uiso 1 1 calc GR . . . .
C24 C -0.0622(15) 0.2700(13) 0.4475(6) 0.112(2) Uani 1 1 d . . . . .
H24A H -0.160830 0.226018 0.426893 0.134 Uiso 1 1 calc R . . . .
H24B H 0.012275 0.193750 0.449079 0.134 Uiso 1 1 calc R . . . .
C25 C -0.0769(17) 0.3114(19) 0.5371(8) 0.143(4) Uani 1 1 d . . . . .
H25A H -0.159908 0.377987 0.541512 0.215 Uiso 1 1 calc GR . . . .
H25B H 0.017937 0.355029 0.562702 0.215 Uiso 1 1 calc GR . . . .
H25C H -0.099071 0.230573 0.570718 0.215 Uiso 1 1 calc GR . . . .


_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 O2 1.424(3) . ?
S1 O1 1.431(3) . ?
S1 N1 1.652(3) . ?
S1 C9 1.766(4) . ?
S2 O8 1.431(3) . ?
S2 O7 1.429(4) . ?
S2 N2 1.645(4) . ?
S2 C34 1.768(5) . ?
O4 C19 1.320(5) . ?
O4 C20 1.481(6) . ?
O5 C16 1.215(6) . ?
O6 C16 1.321(6) . ?
O6 C17 1.471(6) . ?
O12 C44 1.323(6) . ?
O12 C45 1.463(7) . ?
O10 C41 1.325(6) . ?
O10 C42 1.478(6) . ?
O11 C44 1.195(6) . ?
O3 C19 1.196(6) . ?
N2 C26 1.426(5) . ?
N2 C33 1.480(5) . ?
O9 C41 1.198(6) . ?
N1 C1 1.420(5) . ?
N1 C8 1.479(5) . ?
C19 C8 1.547(6) . ?
C1 C6 1.391(6) . ?
C1 C2 1.377(6) . ?
C31 C26 1.390(6) . ?
C31 C32 1.503(6) . ?
C31 C30 1.384(6) . ?
C26 C27 1.382(6) . ?
C8 C16 1.540(6) . ?
C8 C7 1.589(6) . ?
C32 H32 0.9900 . ?
C32 C33 1.587(6) . ?
C32 C47 1.548(6) . ?
C6 C7 1.503(6) . ?
C6 C5 1.391(6) . ?
C27 H27 0.9400 . ?
C27 C28 1.384(7) . ?
C33 C44 1.539(6) . ?
C33 C41 1.539(6) . ?
C2 H2 0.9400 . ?
C2 C3 1.396(6) . ?
C9 C14 1.381(7) . ?
C9 C10 1.377(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.386(7) . ?
C7 H7 0.9900 . ?
C7 C22 1.542(6) . ?
C28 H28 0.9400 . ?
C28 C29 1.384(7) . ?
C5 H5 0.9400 . ?
C5 C4 1.379(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.525(7) . ?
C35 H35 0.9400 . ?
C35 C34 1.380(7) . ?
C35 C36 1.369(8) . ?
C14 H14 0.9400 . ?
C14 C13 1.398(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.530(7) . ?
C12 C13 1.396(8) . ?
C12 C11 1.362(8) . ?
C12 C15 1.496(7) . ?
C34 C39 1.387(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.439(9) . ?
C4 H4 0.9400 . ?
C39 H39 0.9400 . ?
C39 C38 1.372(8) . ?
C37 C36 1.371(8) . ?
C37 C38 1.401(8) . ?
C37 C40 1.499(8) . ?
C10 H10 0.9400 . ?
C10 C11 1.384(7) . ?
C30 H30 0.9400 . ?
C30 C29 1.384(7) . ?
C13 H13 0.9400 . ?
C29 H29 0.9400 . ?
C11 H11 0.9400 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.533(11) . ?
C36 H36 0.9400 . ?
C38 H38 0.9400 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.527(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.440(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.470(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 C50 1.538(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.459(14) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.365(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.9(2) . . ?
O2 S1 N1 105.20(18) . . ?
O2 S1 C9 109.1(2) . . ?
O1 S1 N1 110.84(19) . . ?
O1 S1 C9 106.6(2) . . ?
N1 S1 C9 104.18(18) . . ?
O8 S2 N2 105.34(19) . . ?
O8 S2 C34 108.6(2) . . ?
O7 S2 O8 120.0(2) . . ?
O7 S2 N2 110.32(19) . . ?
O7 S2 C34 107.0(2) . . ?
N2 S2 C34 104.63(19) . . ?
C19 O4 C20 115.5(4) . . ?
C16 O6 C17 115.0(4) . . ?
C44 O12 C45 114.9(5) . . ?
C41 O10 C42 115.5(4) . . ?
C26 N2 S2 123.4(3) . . ?
C26 N2 C33 109.8(3) . . ?
C33 N2 S2 123.5(3) . . ?
C1 N1 S1 123.5(3) . . ?
C1 N1 C8 110.1(3) . . ?
C8 N1 S1 122.7(3) . . ?
O4 C19 C8 112.4(3) . . ?
O3 C19 O4 124.8(4) . . ?
O3 C19 C8 122.8(4) . . ?
C6 C1 N1 108.7(3) . . ?
C2 C1 N1 128.7(4) . . ?
C2 C1 C6 122.5(4) . . ?
C26 C31 C32 111.6(4) . . ?
C30 C31 C26 119.6(4) . . ?
C30 C31 C32 128.6(4) . . ?
C31 C26 N2 108.8(4) . . ?
C27 C26 N2 129.3(4) . . ?
C27 C26 C31 121.9(4) . . ?
N1 C8 C19 109.8(3) . . ?
N1 C8 C16 109.2(3) . . ?
N1 C8 C7 103.0(3) . . ?
C19 C8 C7 109.6(3) . . ?
C16 C8 C19 112.3(3) . . ?
C16 C8 C7 112.5(3) . . ?
C31 C32 H32 108.9 . . ?
C31 C32 C33 101.6(3) . . ?
C31 C32 C47 110.2(4) . . ?
C33 C32 H32 108.9 . . ?
C47 C32 H32 108.9 . . ?
C47 C32 C33 117.8(4) . . ?
C1 C6 C7 111.6(4) . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 128.8(4) . . ?
O5 C16 O6 125.1(4) . . ?
O5 C16 C8 121.8(4) . . ?
O6 C16 C8 113.1(3) . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.5(4) . . ?
C28 C27 H27 121.2 . . ?
N2 C33 C32 103.1(3) . . ?
N2 C33 C44 107.9(3) . . ?
N2 C33 C41 110.1(3) . . ?
C44 C33 C32 113.2(3) . . ?
C41 C33 C32 109.9(3) . . ?
C41 C33 C44 112.3(3) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
O12 C44 C33 111.7(4) . . ?
O11 C44 O12 125.3(4) . . ?
O11 C44 C33 122.9(4) . . ?
C14 C9 S1 119.4(4) . . ?
C10 C9 S1 119.9(3) . . ?
C10 C9 C14 120.5(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C8 C7 H7 109.7 . . ?
C6 C7 C8 101.4(3) . . ?
C6 C7 H7 109.7 . . ?
C6 C7 C22 109.0(4) . . ?
C22 C7 C8 117.0(4) . . ?
C22 C7 H7 109.7 . . ?
O10 C41 C33 111.8(3) . . ?
O9 C41 O10 124.9(4) . . ?
O9 C41 C33 123.3(4) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(4) . . ?
C29 C28 H28 119.3 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C7 C22 H22A 108.5 . . ?
C7 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C7 115.0(5) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.2(5) . . ?
C9 C14 H14 120.5 . . ?
C9 C14 C13 118.9(5) . . ?
C13 C14 H14 120.5 . . ?
C32 C47 H47A 108.6 . . ?
C32 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C32 114.5(4) . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C13 C12 C15 121.3(5) . . ?
C11 C12 C13 117.8(5) . . ?
C11 C12 C15 120.9(5) . . ?
C35 C34 S2 120.3(4) . . ?
C35 C34 C39 120.4(5) . . ?
C39 C34 S2 119.2(4) . . ?
O4 C20 H20A 109.9 . . ?
O4 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 O4 108.7(5) . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C34 C39 H39 120.7 . . ?
C38 C39 C34 118.6(5) . . ?
C38 C39 H39 120.7 . . ?
C36 C37 C38 116.5(5) . . ?
C36 C37 C40 122.3(6) . . ?
C38 C37 C40 121.2(6) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.1(4) . . ?
C29 C30 H30 120.4 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.4 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C47 C48 C49 110.2(6) . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C35 C36 C37 122.9(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C39 C38 C37 122.5(6) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.8(6) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
O10 C42 H42A 110.1 . . ?
O10 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 O10 107.8(5) . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
O6 C17 H17A 109.1 . . ?
O6 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 O6 112.4(5) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C48 C49 C50 112.7(10) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C45 H45A 110.3 . . ?
O12 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 O12 107.0(7) . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 104.7 . . ?
C23 C24 H24B 104.7 . . ?
H24A C24 H24B 105.7 . . ?
C25 C24 C23 130.2(12) . . ?
C25 C24 H24A 104.7 . . ?
C25 C24 H24B 104.7 . . ?
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 N1 C1 C6 -170.7(3) . . . . ?
S1 N1 C1 C2 11.9(6) . . . . ?
S1 N1 C8 C19 63.6(4) . . . . ?
S1 N1 C8 C16 -60.0(4) . . . . ?
S1 N1 C8 C7 -179.8(3) . . . . ?
S1 C9 C14 C13 -174.5(5) . . . . ?
S1 C9 C10 C11 174.0(4) . . . . ?
S2 N2 C26 C31 -172.7(3) . . . . ?
S2 N2 C26 C27 9.8(6) . . . . ?
S2 N2 C33 C32 -178.4(3) . . . . ?
S2 N2 C33 C44 -58.4(4) . . . . ?
S2 N2 C33 C41 64.4(4) . . . . ?
S2 C34 C39 C38 -175.1(5) . . . . ?
O2 S1 N1 C1 173.5(3) . . . . ?
O2 S1 N1 C8 17.5(4) . . . . ?
O2 S1 C9 C14 39.1(5) . . . . ?
O2 S1 C9 C10 -135.8(4) . . . . ?
O8 S2 N2 C26 172.8(3) . . . . ?
O8 S2 N2 C33 15.3(4) . . . . ?
O8 S2 C34 C35 -141.7(4) . . . . ?
O8 S2 C34 C39 33.6(4) . . . . ?
O1 S1 N1 C1 42.5(4) . . . . ?
O1 S1 N1 C8 -113.5(3) . . . . ?
O1 S1 C9 C14 169.9(4) . . . . ?
O1 S1 C9 C10 -5.0(4) . . . . ?
O4 C19 C8 N1 167.0(4) . . . . ?
O4 C19 C8 C16 -71.3(5) . . . . ?
O4 C19 C8 C7 54.6(4) . . . . ?
O7 S2 N2 C26 41.9(4) . . . . ?
O7 S2 N2 C33 -115.6(3) . . . . ?
O7 S2 C34 C35 -10.8(4) . . . . ?
O7 S2 C34 C39 164.4(4) . . . . ?
O3 C19 C8 N1 -11.1(6) . . . . ?
O3 C19 C8 C16 110.6(5) . . . . ?
O3 C19 C8 C7 -123.5(5) . . . . ?
N2 S2 C34 C35 106.2(4) . . . . ?
N2 S2 C34 C39 -78.5(4) . . . . ?
N2 C26 C27 C28 175.7(4) . . . . ?
N2 C33 C44 O12 137.8(4) . . . . ?
N2 C33 C44 O11 -43.4(6) . . . . ?
N2 C33 C41 O10 167.4(3) . . . . ?
N2 C33 C41 O9 -12.3(6) . . . . ?
N1 S1 C9 C14 -72.9(4) . . . . ?
N1 S1 C9 C10 112.2(4) . . . . ?
N1 C1 C6 C7 -3.5(5) . . . . ?
N1 C1 C6 C5 -177.5(4) . . . . ?
N1 C1 C2 C3 175.6(4) . . . . ?
N1 C8 C16 O5 -43.1(6) . . . . ?
N1 C8 C16 O6 138.8(4) . . . . ?
N1 C8 C7 C6 -21.6(4) . . . . ?
N1 C8 C7 C22 96.8(4) . . . . ?
C19 O4 C20 C21 -166.8(7) . . . . ?
C19 C8 C16 O5 -165.1(4) . . . . ?
C19 C8 C16 O6 16.8(5) . . . . ?
C19 C8 C7 C6 95.2(4) . . . . ?
C19 C8 C7 C22 -146.5(4) . . . . ?
C1 N1 C8 C19 -95.3(4) . . . . ?
C1 N1 C8 C16 141.2(3) . . . . ?
C1 N1 C8 C7 21.4(4) . . . . ?
C1 C6 C7 C8 16.0(4) . . . . ?
C1 C6 C7 C22 -108.0(4) . . . . ?
C1 C6 C5 C4 1.1(7) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C31 C26 C27 C28 -1.5(6) . . . . ?
C31 C32 C33 N2 -21.4(4) . . . . ?
C31 C32 C33 C44 -137.7(4) . . . . ?
C31 C32 C33 C41 96.0(4) . . . . ?
C31 C32 C47 C48 -164.6(4) . . . . ?
C31 C30 C29 C28 -1.6(8) . . . . ?
C26 N2 C33 C32 21.4(4) . . . . ?
C26 N2 C33 C44 141.4(3) . . . . ?
C26 N2 C33 C41 -95.8(4) . . . . ?
C26 C31 C32 C33 15.4(4) . . . . ?
C26 C31 C32 C47 -110.2(4) . . . . ?
C26 C31 C30 C29 1.7(7) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C8 N1 C1 C6 -12.1(4) . . . . ?
C8 N1 C1 C2 170.5(4) . . . . ?
C8 C7 C22 C23 79.6(5) . . . . ?
C32 C31 C26 N2 -2.8(5) . . . . ?
C32 C31 C26 C27 174.9(4) . . . . ?
C32 C31 C30 C29 -172.4(5) . . . . ?
C32 C33 C44 O12 -108.7(4) . . . . ?
C32 C33 C44 O11 70.1(6) . . . . ?
C32 C33 C41 O10 54.5(4) . . . . ?
C32 C33 C41 O9 -125.2(5) . . . . ?
C32 C47 C48 C49 179.1(7) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C6 C7 C22 C23 -166.2(4) . . . . ?
C6 C5 C4 C3 -0.8(8) . . . . ?
C16 O6 C17 C18 78.5(7) . . . . ?
C16 C8 C7 C6 -139.1(3) . . . . ?
C16 C8 C7 C22 -20.7(5) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C33 N2 C26 C31 -12.6(4) . . . . ?
C33 N2 C26 C27 169.9(4) . . . . ?
C33 C32 C47 C48 79.6(5) . . . . ?
C2 C1 C6 C7 174.0(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C44 O12 C45 C46 -172.9(7) . . . . ?
C44 C33 C41 O10 -72.4(5) . . . . ?
C44 C33 C41 O9 107.9(5) . . . . ?
C9 S1 N1 C1 -71.7(3) . . . . ?
C9 S1 N1 C8 132.2(3) . . . . ?
C9 C14 C13 C12 0.1(10) . . . . ?
C9 C10 C11 C12 0.8(8) . . . . ?
C7 C8 C16 O5 70.6(5) . . . . ?
C7 C8 C16 O6 -107.4(4) . . . . ?
C7 C6 C5 C4 -171.7(5) . . . . ?
C7 C22 C23 C24 -171.4(7) . . . . ?
C41 O10 C42 C43 -160.2(8) . . . . ?
C41 C33 C44 O12 16.4(5) . . . . ?
C41 C33 C44 O11 -164.8(4) . . . . ?
C5 C6 C7 C8 -170.7(4) . . . . ?
C5 C6 C7 C22 65.3(6) . . . . ?
C22 C23 C24 C25 165.6(13) . . . . ?
C35 C34 C39 C38 0.1(8) . . . . ?
C14 C9 C10 C11 -0.9(7) . . . . ?
C47 C32 C33 N2 99.1(4) . . . . ?
C47 C32 C33 C44 -17.2(5) . . . . ?
C47 C32 C33 C41 -143.6(4) . . . . ?
C47 C48 C49 C50 -178.9(9) . . . . ?
C34 S2 N2 C26 -72.8(4) . . . . ?
C34 S2 N2 C33 129.7(3) . . . . ?
C34 C35 C36 C37 1.1(8) . . . . ?
C34 C39 C38 C37 -1.5(10) . . . . ?
C20 O4 C19 O3 -6.3(7) . . . . ?
C20 O4 C19 C8 175.6(4) . . . . ?
C10 C9 C14 C13 0.4(9) . . . . ?
C30 C31 C26 N2 -177.9(4) . . . . ?
C30 C31 C26 C27 -0.1(6) . . . . ?
C30 C31 C32 C33 -170.1(4) . . . . ?
C30 C31 C32 C47 64.3(6) . . . . ?
C13 C12 C11 C10 -0.3(9) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C36 C35 C34 S2 175.2(4) . . . . ?
C36 C35 C34 C39 0.1(7) . . . . ?
C36 C37 C38 C39 2.5(9) . . . . ?
C38 C37 C36 C35 -2.3(9) . . . . ?
C42 O10 C41 O9 -6.5(7) . . . . ?
C42 O10 C41 C33 173.8(4) . . . . ?
C17 O6 C16 O5 -0.7(7) . . . . ?
C17 O6 C16 C8 177.3(4) . . . . ?
C15 C12 C13 C14 -179.8(7) . . . . ?
C15 C12 C11 C10 179.4(6) . . . . ?
C40 C37 C36 C35 179.4(6) . . . . ?
C40 C37 C38 C39 -179.2(6) . . . . ?
C45 O12 C44 O11 1.4(8) . . . . ?
C45 O12 C44 C33 -179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

