# Supplementary Information (SI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2365715'
loop_
_audit_author_name
_audit_author_address
'yabo deng'
;laznhou university
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 F3 N2 O5 S'
_chemical_formula_weight         546.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.272(3)
_cell_length_b                   10.117(3)
_cell_length_c                   29.063(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2726.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5637
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   0.6706
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            22841
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6839
_reflns_number_gt                4326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_max     0.900
_reflns_Friedel_fraction_full    0.999

_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0310P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6839
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
C1 C 0.0687(5) 0.4906(3) 0.05819(13) 0.0850(10) Uani 1 1 d . . . . .
H1 H 0.0900 0.5797 0.0542 0.102 Uiso 1 1 calc R U . . .
C2 C -0.0703(5) 0.4501(4) 0.06676(13) 0.0892(11) Uani 1 1 d . . . . .
H2 H -0.1434 0.5129 0.0686 0.107 Uiso 1 1 calc R U . . .
C3 C -0.1035(4) 0.3183(4) 0.07269(12) 0.0832(10) Uani 1 1 d . . . . .
H3 H -0.1984 0.2925 0.0779 0.100 Uiso 1 1 calc R U . . .
C4 C 0.0048(4) 0.2248(3) 0.07082(11) 0.0699(8) Uani 1 1 d . . . . .
H4 H -0.0166 0.1360 0.0753 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1456(3) 0.2637(3) 0.06218(9) 0.0589(7) Uani 1 1 d . . . . .
C6 C 0.2711(3) 0.1776(3) 0.05875(9) 0.0550(7) Uani 1 1 d . . . . .
C7 C 0.4062(4) 0.2596(3) 0.05010(10) 0.0630(8) Uani 1 1 d . . . . .
C8 C 0.1759(4) 0.3964(3) 0.05560(10) 0.0679(8) Uani 1 1 d . . . . .
C9 C 0.3919(3) -0.0297(2) 0.05964(9) 0.0556(7) Uani 1 1 d . . . . .
H9 H 0.4575 0.0060 0.0363 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3404(4) -0.1656(3) 0.04479(12) 0.0748(9) Uani 1 1 d . . . . .
C11 C 0.4696(3) -0.0372(2) 0.10559(9) 0.0504(6) Uani 1 1 d . . . . .
C12 C 0.6179(3) -0.0916(2) 0.10816(9) 0.0524(7) Uani 1 1 d . . . . .
C13 C 0.7220(4) -0.0661(3) 0.07512(11) 0.0680(8) Uani 1 1 d . . . . .
H13 H 0.6990 -0.0146 0.0496 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8596(4) -0.1165(3) 0.07974(13) 0.0781(9) Uani 1 1 d . . . . .
H14 H 0.9286 -0.0993 0.0573 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8947(4) -0.1911(3) 0.11684(14) 0.0845(11) Uani 1 1 d . . . . .
H15 H 0.9876 -0.2246 0.1200 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7928(4) -0.2166(4) 0.14949(14) 0.0935(12) Uani 1 1 d . . . . .
H16 H 0.8172 -0.2671 0.1751 0.112 Uiso 1 1 calc R U . . .
C17 C 0.6555(4) -0.1691(3) 0.14518(11) 0.0730(9) Uani 1 1 d . . . . .
H17 H 0.5869 -0.1894 0.1674 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4011(3) -0.0016(2) 0.14282(9) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.3431(3) 0.0438(3) 0.18054(9) 0.0539(7) Uani 1 1 d . . . . .
C20 C 0.3535(4) 0.1849(3) 0.19436(11) 0.0639(8) Uani 1 1 d . . . . .
C22 C 0.2552(3) -0.1636(3) 0.21371(11) 0.0646(8) Uani 1 1 d . . . . .
C23 C 0.1554(4) -0.3384(3) 0.26230(11) 0.0697(8) Uani 1 1 d . . . . .
C24 C 0.2991(4) -0.3989(4) 0.27234(13) 0.0927(11) Uani 1 1 d . . . . .
H24A H 0.3602 -0.3906 0.2458 0.139 Uiso 1 1 calc R U . . .
H24B H 0.2867 -0.4908 0.2797 0.139 Uiso 1 1 calc R U . . .
H24C H 0.3426 -0.3543 0.2980 0.139 Uiso 1 1 calc R U . . .
C25 C 0.0642(5) -0.3294(4) 0.30555(14) 0.1072(14) Uani 1 1 d . . . . .
H25A H 0.1175 -0.2846 0.3292 0.161 Uiso 1 1 calc R U . . .
H25B H 0.0398 -0.4168 0.3158 0.161 Uiso 1 1 calc R U . . .
H25C H -0.0226 -0.2811 0.2990 0.161 Uiso 1 1 calc R U . . .
C26 C 0.0764(4) -0.4103(4) 0.22477(13) 0.1022(13) Uani 1 1 d . . . . .
H26A H -0.0119 -0.3647 0.2180 0.153 Uiso 1 1 calc R U . . .
H26B H 0.0551 -0.4986 0.2347 0.153 Uiso 1 1 calc R U . . .
H26C H 0.1355 -0.4134 0.1977 0.153 Uiso 1 1 calc R U . . .
C27 C 0.4413(6) 0.3988(3) 0.17470(17) 0.1227(17) Uani 1 1 d . . . . .
H27A H 0.3627 0.4506 0.1621 0.147 Uiso 1 1 calc R U . . .
H27B H 0.4411 0.4100 0.2078 0.147 Uiso 1 1 calc R U . . .
C28 C 0.5767(6) 0.4452(4) 0.15609(18) 0.1289(18) Uani 1 1 d . . . . .
H28A H 0.6545 0.3949 0.1691 0.193 Uiso 1 1 calc R U . . .
H28B H 0.5891 0.5369 0.1636 0.193 Uiso 1 1 calc R U . . .
H28C H 0.5764 0.4347 0.1233 0.193 Uiso 1 1 calc R U . . .
F1 F 0.2567(3) -0.22344(18) 0.07582(8) 0.1020(7) Uani 1 1 d . . . . .
F2 F 0.2632(3) -0.1600(2) 0.00622(8) 0.1085(7) Uani 1 1 d . . . . .
F3 F 0.4500(3) -0.2456(2) 0.03672(9) 0.1117(8) Uani 1 1 d . . . . .
N1 N 0.2635(3) 0.0527(2) 0.06219(7) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.2654(3) -0.0299(2) 0.21291(8) 0.0696(7) Uani 1 1 d . . . . .
H2A H 0.2204 0.0132 0.2340 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5273(3) 0.2197(2) 0.04780(8) 0.0748(6) Uani 1 1 d . . . . .
O2 O 0.3063(3) 0.2250(2) 0.23016(8) 0.0927(8) Uani 1 1 d . . . . .
O3 O 0.4201(3) 0.25887(19) 0.16333(8) 0.0781(6) Uani 1 1 d . . . . .
O4 O 0.1739(2) -0.1986(2) 0.25020(7) 0.0774(6) Uani 1 1 d . . . . .
O5 O 0.3095(3) -0.2354(2) 0.18611(8) 0.0863(7) Uani 1 1 d . . . . .
S1 S 0.35882(11) 0.42874(8) 0.04400(4) 0.0853(3) 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
C1 C2 1.375(5) . ?
C1 C8 1.379(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C8 1.385(4) . ?
C5 C6 1.456(4) . ?
C6 N1 1.270(3) . ?
C6 C7 1.524(4) . ?
C7 O1 1.195(4) . ?
C7 S1 1.776(3) . ?
C8 S1 1.760(3) . ?
C9 N1 1.455(4) . ?
C9 C10 1.518(4) . ?
C9 C11 1.519(4) . ?
C9 H9 0.9800 . ?
C10 F3 1.320(4) . ?
C10 F1 1.326(4) . ?
C10 F2 1.331(4) . ?
C11 C18 1.305(4) . ?
C11 C12 1.482(4) . ?
C12 C17 1.376(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.305(4) . ?
C19 N2 1.400(4) . ?
C19 C20 1.486(4) . ?
C20 O2 1.199(3) . ?
C20 O3 1.325(4) . ?
C22 O5 1.194(3) . ?
C22 O4 1.348(3) . ?
C22 N2 1.356(4) . ?
C23 O4 1.467(4) . ?
C23 C24 1.496(5) . ?
C23 C26 1.502(5) . ?
C23 C25 1.518(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.445(6) . ?
C27 O3 1.467(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N2 H2A 0.8600 . ?

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 C1 C8 118.7(3) . . ?
C2 C1 H1 120.7 . . ?
C8 C1 H1 120.7 . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C8 C5 C4 119.4(3) . . ?
C8 C5 C6 114.1(3) . . ?
C4 C5 C6 126.5(3) . . ?
N1 C6 C5 123.1(3) . . ?
N1 C6 C7 126.9(3) . . ?
C5 C6 C7 110.0(2) . . ?
O1 C7 C6 126.7(3) . . ?
O1 C7 S1 123.6(2) . . ?
C6 C7 S1 109.7(2) . . ?
C1 C8 C5 121.1(3) . . ?
C1 C8 S1 125.2(3) . . ?
C5 C8 S1 113.7(2) . . ?
N1 C9 C10 106.0(2) . . ?
N1 C9 C11 111.8(2) . . ?
C10 C9 C11 110.7(2) . . ?
N1 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C11 C9 H9 109.4 . . ?
F3 C10 F1 107.5(3) . . ?
F3 C10 F2 106.9(3) . . ?
F1 C10 F2 106.0(3) . . ?
F3 C10 C9 111.4(3) . . ?
F1 C10 C9 113.0(3) . . ?
F2 C10 C9 111.7(3) . . ?
C18 C11 C12 120.8(3) . . ?
C18 C11 C9 118.9(3) . . ?
C12 C11 C9 120.2(2) . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C11 119.1(2) . . ?
C13 C12 C11 122.8(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C11 173.9(3) . . ?
C18 C19 N2 126.1(2) . . ?
C18 C19 C20 122.6(3) . . ?
N2 C19 C20 111.3(2) . . ?
O2 C20 O3 124.7(3) . . ?
O2 C20 C19 122.4(3) . . ?
O3 C20 C19 112.9(3) . . ?
O5 C22 O4 127.2(3) . . ?
O5 C22 N2 124.5(3) . . ?
O4 C22 N2 108.3(2) . . ?
O4 C23 C24 109.7(3) . . ?
O4 C23 C26 110.5(3) . . ?
C24 C23 C26 112.2(3) . . ?
O4 C23 C25 101.9(3) . . ?
C24 C23 C25 111.1(3) . . ?
C26 C23 C25 111.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 O3 110.2(3) . . ?
C28 C27 H27A 109.6 . . ?
O3 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
O3 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 N1 C9 121.4(2) . . ?
C22 N2 C19 125.4(2) . . ?
C22 N2 H2A 117.3 . . ?
C19 N2 H2A 117.3 . . ?
C20 O3 C27 117.0(3) . . ?
C22 O4 C23 120.5(2) . . ?
C8 S1 C7 92.30(15) . . ?

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
C8 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C8 0.1(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C8 C5 C6 N1 -177.5(3) . . . . ?
C4 C5 C6 N1 2.1(4) . . . . ?
C8 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
N1 C6 C7 O1 -4.5(5) . . . . ?
C5 C6 C7 O1 176.2(3) . . . . ?
N1 C6 C7 S1 175.8(2) . . . . ?
C5 C6 C7 S1 -3.5(3) . . . . ?
C2 C1 C8 C5 -1.0(5) . . . . ?
C2 C1 C8 S1 178.9(3) . . . . ?
C4 C5 C8 C1 1.0(5) . . . . ?
C6 C5 C8 C1 -179.4(3) . . . . ?
C4 C5 C8 S1 -178.9(2) . . . . ?
C6 C5 C8 S1 0.7(3) . . . . ?
N1 C9 C10 F3 173.5(3) . . . . ?
C11 C9 C10 F3 -65.0(4) . . . . ?
N1 C9 C10 F1 -65.4(4) . . . . ?
C11 C9 C10 F1 56.1(4) . . . . ?
N1 C9 C10 F2 54.1(3) . . . . ?
C11 C9 C10 F2 175.6(3) . . . . ?
N1 C9 C11 C18 16.6(3) . . . . ?
C10 C9 C11 C18 -101.4(3) . . . . ?
N1 C9 C11 C12 -166.9(2) . . . . ?
C10 C9 C11 C12 75.1(3) . . . . ?
C18 C11 C12 C17 34.9(4) . . . . ?
C9 C11 C12 C17 -141.5(3) . . . . ?
C18 C11 C12 C13 -144.0(3) . . . . ?
C9 C11 C12 C13 39.5(3) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C12 -1.5(6) . . . . ?
C13 C12 C17 C16 1.5(5) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C18 C19 C20 O2 -176.1(3) . . . . ?
N2 C19 C20 O2 3.6(4) . . . . ?
C18 C19 C20 O3 3.5(4) . . . . ?
N2 C19 C20 O3 -176.8(3) . . . . ?
C5 C6 N1 C9 -178.5(2) . . . . ?
C7 C6 N1 C9 2.3(4) . . . . ?
C10 C9 N1 C6 -156.5(3) . . . . ?
C11 C9 N1 C6 82.7(3) . . . . ?
O5 C22 N2 C19 -1.6(6) . . . . ?
O4 C22 N2 C19 178.9(3) . . . . ?
C18 C19 N2 C22 9.9(5) . . . . ?
C20 C19 N2 C22 -169.7(3) . . . . ?
O2 C20 O3 C27 2.2(5) . . . . ?
C19 C20 O3 C27 -177.5(3) . . . . ?
C28 C27 O3 C20 145.2(4) . . . . ?
O5 C22 O4 C23 6.2(5) . . . . ?
N2 C22 O4 C23 -174.3(3) . . . . ?
C24 C23 O4 C22 59.8(4) . . . . ?
C26 C23 O4 C22 -64.4(4) . . . . ?
C25 C23 O4 C22 177.5(3) . . . . ?
C1 C8 S1 C7 177.7(3) . . . . ?
C5 C8 S1 C7 -2.4(3) . . . . ?
O1 C7 S1 C8 -176.4(3) . . . . ?
C6 C7 S1 C8 3.3(2) . . . . ?

_refine_diff_density_max         0.139
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.030



####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2365716'
loop_
_audit_author_name
_audit_author_address
'yabo deng'
;laznhou university
China
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 F3 N2 O5 S'
_chemical_formula_weight         545.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.775(4)
_cell_length_b                   29.533(16)
_cell_length_c                   13.366(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.411(7)
_cell_angle_gamma                90
_cell_volume                     2658(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3315
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      21.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   0.4537
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            16697
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.379
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4553
_reflns_number_gt                2988
_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.1000P)²+6.8701P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4553
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1224
_refine_ls_wR_factor_ref         0.2914
_refine_ls_wR_factor_gt          0.2709
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.2466(9) 0.61707(18) 0.4014(4) 0.0502(14) Uani 1 1 d . . . . .
C2 C 0.2717(9) 0.63395(17) 0.4970(4) 0.0468(13) Uani 1 1 d . . . . .
C3 C 0.2719(8) 0.59709(17) 0.5653(4) 0.0422(12) Uani 1 1 d . . . . .
C4 C 0.2600(8) 0.55807(17) 0.5093(4) 0.0413(12) Uani 1 1 d . . . . .
C5 C 0.2716(8) 0.51025(17) 0.5405(4) 0.0450(12) Uani 1 1 d . . . . .
C6 C 0.3302(9) 0.49865(19) 0.6419(5) 0.0551(15) Uani 1 1 d . . . . .
H6 H 0.3685 0.5212 0.6885 0.066 Uiso 1 1 calc DR U . . .
C7 C 0.3310(10) 0.4533(2) 0.6726(5) 0.0639(17) Uani 1 1 d . . . . .
H7 H 0.3674 0.4458 0.7397 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2773(10) 0.4202(2) 0.6028(7) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.2730 0.3903 0.6239 0.086 Uiso 1 1 calc R U . . .
C9 C 0.2302(9) 0.4299(2) 0.5037(6) 0.0644(18) Uani 1 1 d . . . . .
H9 H 0.2000 0.4068 0.4572 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2280(8) 0.47538(19) 0.4725(5) 0.0535(14) Uani 1 1 d . . . . .
C11 C 0.2401(13) 0.6436(2) 0.3056(5) 0.0728(19) Uani 1 1 d . . . . .
C12 C 0.3013(10) 0.68189(18) 0.5315(4) 0.0542(15) Uani 1 1 d . . . . .
C13 C 0.4856(11) 0.6947(2) 0.5772(5) 0.0673(18) Uani 1 1 d . . . . .
H13 H 0.5905 0.6742 0.5821 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5149(16) 0.7386(3) 0.6163(6) 0.096(3) Uani 1 1 d . . . . .
H14 H 0.6374 0.7470 0.6496 0.115 Uiso 1 1 calc R U . . .
C15 C 0.3625(19) 0.7689(3) 0.6050(7) 0.115(4) Uani 1 1 d . . . . .
H15 H 0.3825 0.7984 0.6286 0.138 Uiso 1 1 calc R U . . .
C16 C 0.1830(18) 0.7566(3) 0.5599(8) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.0796 0.7774 0.5533 0.135 Uiso 1 1 calc R U . . .
C17 C 0.1505(12) 0.7125(2) 0.5227(6) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.0258 0.7042 0.4920 0.095 Uiso 1 1 calc R U . . .
C18 C 0.2681(8) 0.60226(17) 0.6773(4) 0.0464(13) Uani 1 1 d . . . . .
H18 H 0.2112 0.5740 0.6995 0.056 Uiso 1 1 calc DR U . . .
C19 C 0.1264(10) 0.6391(2) 0.7029(4) 0.0559(15) Uani 1 1 d . . . . .
C20 C 0.0776(14) 0.7035(3) 0.8032(6) 0.096(3) Uani 1 1 d . . . . .
H20A H 0.0182 0.7205 0.7454 0.115 Uiso 1 1 calc R U . . .
H20B H -0.0278 0.6905 0.8375 0.115 Uiso 1 1 calc R U . . .
C21 C 0.201(2) 0.7330(4) 0.8710(9) 0.156(6) Uani 1 1 d . . . . .
H21A H 0.2543 0.7161 0.9293 0.233 Uiso 1 1 calc R U . . .
H21B H 0.1233 0.7578 0.8913 0.233 Uiso 1 1 calc R U . . .
H21C H 0.3087 0.7445 0.8372 0.233 Uiso 1 1 calc R U . . .
C22 C 0.4984(9) 0.58763(19) 0.8267(4) 0.0520(14) Uani 1 1 d . . . . .
C23 C 0.7553(11) 0.5817(2) 0.9695(4) 0.0670(18) Uani 1 1 d . . . . .
C24 C 0.9607(13) 0.6005(4) 0.9841(6) 0.107(3) Uani 1 1 d . . . . .
H24A H 1.0377 0.5875 0.9352 0.161 Uiso 1 1 calc R U . . .
H24B H 1.0210 0.5932 1.0506 0.161 Uiso 1 1 calc R U . . .
H24C H 0.9557 0.6328 0.9759 0.161 Uiso 1 1 calc R U . . .
C25 C 0.6281(15) 0.6003(3) 1.0441(6) 0.102(3) Uani 1 1 d . . . . .
H25A H 0.6267 0.6327 1.0402 0.153 Uiso 1 1 calc R U . . .
H25B H 0.6804 0.5910 1.1106 0.153 Uiso 1 1 calc R U . . .
H25C H 0.4952 0.5890 1.0292 0.153 Uiso 1 1 calc R U . . .
C26 C 0.7592(18) 0.5309(3) 0.9672(7) 0.120(4) Uani 1 1 d . . . . .
H26A H 0.6260 0.5196 0.9543 0.179 Uiso 1 1 calc R U . . .
H26B H 0.8188 0.5197 1.0309 0.179 Uiso 1 1 calc R U . . .
H26C H 0.8354 0.5210 0.9149 0.179 Uiso 1 1 calc R U . . .
C00O C 0.1825(9) 0.5416(2) 0.3256(4) 0.0539(14) Uani 1 1 d . . . . .
F1 F 0.3660(8) 0.62897(17) 0.2433(3) 0.0932(14) Uani 1 1 d . . . . .
F2 F 0.0594(8) 0.64479(17) 0.2546(3) 0.1009(16) Uani 1 1 d . . . . .
F3 F 0.2878(10) 0.68634(14) 0.3263(3) 0.116(2) Uani 1 1 d . . . . .
N1 N 0.2381(7) 0.57002(15) 0.4077(3) 0.0469(11) Uani 1 1 d . . . . .
N2 N 0.4660(7) 0.60467(15) 0.7313(3) 0.0490(11) Uani 1 1 d . . . . .
O1 O 0.2076(7) 0.66770(15) 0.7712(3) 0.0712(13) Uani 1 1 d . . . . .
O2 O -0.0443(7) 0.63992(16) 0.6679(4) 0.0726(13) Uani 1 1 d . . . . .
O3 O 0.3778(8) 0.56491(19) 0.8636(4) 0.0828(15) Uani 1 1 d . . . . .
O4 O 0.6775(6) 0.59859(15) 0.8680(3) 0.0603(11) Uani 1 1 d . . . . .
O5 O 0.1444(9) 0.55604(18) 0.2427(3) 0.0882(17) Uani 1 1 d . . . . .
S1 S 0.1696(2) 0.48319(6) 0.34405(13) 0.0625(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(8) . ?
C1 N1 1.394(7) . ?
C1 C11 1.498(9) . ?
C2 C3 1.420(7) . ?
C2 C12 1.496(7) . ?
C3 C4 1.372(7) . ?
C3 C18 1.509(7) . ?
C4 N1 1.394(7) . ?
C4 C5 1.472(7) . ?
C5 C10 1.383(8) . ?
C5 C6 1.411(8) . ?
C6 C7 1.400(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.405(8) . ?
C9 H9 0.9300 . ?
C10 S1 1.733(7) . ?
C11 F3 1.325(8) . ?
C11 F1 1.328(9) . ?
C11 F2 1.334(9) . ?
C12 C17 1.359(9) . ?
C12 C13 1.380(9) . ?
C13 C14 1.405(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.346(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N2 1.452(7) . ?
C18 C19 1.515(8) . ?
C18 H18 0.9800 . ?
C19 O2 1.198(7) . ?
C19 O1 1.318(7) . ?
C20 C21 1.453(13) . ?
C20 O1 1.471(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O3 1.205(7) . ?
C22 O4 1.317(7) . ?
C22 N2 1.366(7) . ?
C23 O4 1.486(7) . ?
C23 C24 1.490(11) . ?
C23 C25 1.492(11) . ?
C23 C26 1.501(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C00O O5 1.187(7) . ?
C00O N1 1.400(7) . ?
C00O S1 1.747(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 108.0(5) . . ?
C2 C1 C11 126.8(5) . . ?
N1 C1 C11 125.1(5) . . ?
C1 C2 C3 108.2(5) . . ?
C1 C2 C12 129.3(5) . . ?
C3 C2 C12 122.5(5) . . ?
C4 C3 C2 107.3(4) . . ?
C4 C3 C18 128.4(5) . . ?
C2 C3 C18 124.1(4) . . ?
C3 C4 N1 108.2(4) . . ?
C3 C4 C5 130.8(5) . . ?
N1 C4 C5 121.0(4) . . ?
C10 C5 C6 117.8(5) . . ?
C10 C5 C4 121.8(5) . . ?
C6 C5 C4 120.4(5) . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 121.9(6) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C9 121.4(6) . . ?
C5 C10 S1 124.0(5) . . ?
C9 C10 S1 114.5(5) . . ?
F3 C11 F1 106.4(7) . . ?
F3 C11 F2 105.6(6) . . ?
F1 C11 F2 107.8(6) . . ?
F3 C11 C1 109.6(6) . . ?
F1 C11 C1 114.0(6) . . ?
F2 C11 C1 112.9(6) . . ?
C17 C12 C13 119.4(6) . . ?
C17 C12 C2 122.0(6) . . ?
C13 C12 C2 118.6(5) . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.6(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.0(8) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C3 112.4(4) . . ?
N2 C18 C19 115.2(5) . . ?
C3 C18 C19 112.2(4) . . ?
N2 C18 H18 105.3 . . ?
C3 C18 H18 105.3 . . ?
C19 C18 H18 105.3 . . ?
O2 C19 O1 124.6(6) . . ?
O2 C19 C18 122.3(5) . . ?
O1 C19 C18 113.0(5) . . ?
C21 C20 O1 106.8(8) . . ?
C21 C20 H20A 110.4 . . ?
O1 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
O1 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 126.9(5) . . ?
O3 C22 N2 122.8(6) . . ?
O4 C22 N2 110.2(5) . . ?
O4 C23 C24 103.1(6) . . ?
O4 C23 C25 108.3(6) . . ?
C24 C23 C25 112.2(7) . . ?
O4 C23 C26 108.7(6) . . ?
C24 C23 C26 110.8(8) . . ?
C25 C23 C26 113.2(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C00O N1 121.9(6) . . ?
O5 C00O S1 118.5(5) . . ?
N1 C00O S1 119.6(4) . . ?
C1 N1 C4 108.1(4) . . ?
C1 N1 C00O 124.0(5) . . ?
C4 N1 C00O 127.0(5) . . ?
C22 N2 C18 119.3(5) . . ?
C19 O1 C20 116.4(6) . . ?
C22 O4 C23 121.2(5) . . ?
C10 S1 C00O 105.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.1(7) . . . . ?
C11 C1 C2 C3 -179.0(6) . . . . ?
N1 C1 C2 C12 176.1(6) . . . . ?
C11 C1 C2 C12 -0.9(11) . . . . ?
C1 C2 C3 C4 3.9(6) . . . . ?
C12 C2 C3 C4 -174.4(5) . . . . ?
C1 C2 C3 C18 -171.3(5) . . . . ?
C12 C2 C3 C18 10.4(9) . . . . ?
C2 C3 C4 N1 -4.2(6) . . . . ?
C18 C3 C4 N1 170.8(5) . . . . ?
C2 C3 C4 C5 174.2(5) . . . . ?
C18 C3 C4 C5 -10.8(10) . . . . ?
C3 C4 C5 C10 170.6(6) . . . . ?
N1 C4 C5 C10 -11.2(8) . . . . ?
C3 C4 C5 C6 -10.0(9) . . . . ?
N1 C4 C5 C6 168.2(5) . . . . ?
C10 C5 C6 C7 -4.0(8) . . . . ?
C4 C5 C6 C7 176.5(5) . . . . ?
C5 C6 C7 C8 1.1(9) . . . . ?
C6 C7 C8 C9 2.5(10) . . . . ?
C7 C8 C9 C10 -2.9(10) . . . . ?
C6 C5 C10 C9 3.6(8) . . . . ?
C4 C5 C10 C9 -176.9(5) . . . . ?
C6 C5 C10 S1 -175.6(4) . . . . ?
C4 C5 C10 S1 3.8(8) . . . . ?
C8 C9 C10 C5 -0.3(9) . . . . ?
C8 C9 C10 S1 179.0(5) . . . . ?
C2 C1 C11 F3 7.9(10) . . . . ?
N1 C1 C11 F3 -168.5(6) . . . . ?
C2 C1 C11 F1 127.0(7) . . . . ?
N1 C1 C11 F1 -49.5(9) . . . . ?
C2 C1 C11 F2 -109.6(7) . . . . ?
N1 C1 C11 F2 74.0(8) . . . . ?
C1 C2 C12 C17 73.4(9) . . . . ?
C3 C2 C12 C17 -108.6(7) . . . . ?
C1 C2 C12 C13 -109.1(7) . . . . ?
C3 C2 C12 C13 68.8(8) . . . . ?
C17 C12 C13 C14 1.6(10) . . . . ?
C2 C12 C13 C14 -175.9(6) . . . . ?
C12 C13 C14 C15 -2.7(12) . . . . ?
C13 C14 C15 C16 2.3(16) . . . . ?
C14 C15 C16 C17 -0.8(17) . . . . ?
C13 C12 C17 C16 -0.1(11) . . . . ?
C2 C12 C17 C16 177.3(8) . . . . ?
C15 C16 C17 C12 -0.4(15) . . . . ?
C4 C3 C18 N2 95.6(7) . . . . ?
C2 C3 C18 N2 -90.2(6) . . . . ?
C4 C3 C18 C19 -132.7(6) . . . . ?
C2 C3 C18 C19 41.6(7) . . . . ?
N2 C18 C19 O2 -176.1(6) . . . . ?
C3 C18 C19 O2 53.6(8) . . . . ?
N2 C18 C19 O1 -0.1(7) . . . . ?
C3 C18 C19 O1 -130.5(5) . . . . ?
C2 C1 N1 C4 -0.5(6) . . . . ?
C11 C1 N1 C4 176.5(6) . . . . ?
C2 C1 N1 C00O 169.6(5) . . . . ?
C11 C1 N1 C00O -13.4(9) . . . . ?
C3 C4 N1 C1 3.0(6) . . . . ?
C5 C4 N1 C1 -175.6(5) . . . . ?
C3 C4 N1 C00O -166.7(5) . . . . ?
C5 C4 N1 C00O 14.7(8) . . . . ?
O5 C00O N1 C1 2.5(10) . . . . ?
S1 C00O N1 C1 -177.8(4) . . . . ?
O5 C00O N1 C4 170.7(6) . . . . ?
S1 C00O N1 C4 -9.7(8) . . . . ?
O3 C22 N2 C18 10.8(9) . . . . ?
O4 C22 N2 C18 -171.1(5) . . . . ?
C3 C18 N2 C22 -148.1(5) . . . . ?
C19 C18 N2 C22 81.7(6) . . . . ?
O2 C19 O1 C20 -1.9(10) . . . . ?
C18 C19 O1 C20 -177.7(6) . . . . ?
C21 C20 O1 C19 -175.0(8) . . . . ?
O3 C22 O4 C23 2.0(10) . . . . ?
N2 C22 O4 C23 -176.0(5) . . . . ?
C24 C23 O4 C22 177.8(6) . . . . ?
C25 C23 O4 C22 -63.2(8) . . . . ?
C26 C23 O4 C22 60.2(9) . . . . ?
C5 C10 S1 C00O 0.6(6) . . . . ?
C9 C10 S1 C00O -178.7(5) . . . . ?
O5 C00O S1 C10 -178.5(6) . . . . ?
N1 C00O S1 C10 1.8(6) . . . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.113



