# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2261655'
loop_
_audit_author_name
_audit_author_address
Zhu
;National Center for Nanoscience and Technology of China
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-07-31 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            'C42 H6 F20 N4 O3 S'
_chemical_formula_weight         1026.57

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.5483(3)
_cell_length_b                   11.9429(3)
_cell_length_c                   15.1906(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.609(3)
_cell_angle_gamma                90
_cell_volume                     2221.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    18993
_cell_measurement_theta_min      2.9660
_cell_measurement_theta_max      29.8710

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52166
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.562
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3910
_reflns_number_gt                3539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0781P)²+7.9183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     331
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.2356
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.070
_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
F1 F 0.1494(2) 0.4570(3) 0.1865(2) 0.0656(8) Uani 1 1 d . . . . .
F2 F 0.1614(3) 0.5104(3) 0.0163(2) 0.0735(9) Uani 1 1 d . . . . .
F3 F 0.0457(3) 0.6845(3) -0.0688(2) 0.0776(10) Uani 1 1 d . . . . .
F4 F -0.0772(3) 0.8128(3) 0.0197(3) 0.0897(12) Uani 1 1 d . . . . .
F5 F -0.0859(3) 0.7631(3) 0.1918(3) 0.0780(10) Uani 1 1 d . . . . .
F6 F 0.4487(3) 0.4759(3) 0.5812(4) 0.1054(16) Uani 1 1 d . . . . .
F7 F 0.6542(3) 0.5510(4) 0.6466(5) 0.156(3) Uani 1 1 d . . . . .
F8 F 0.6866(3) 0.7584(4) 0.7182(4) 0.1265(19) Uani 1 1 d . . . . .
F9 F 0.5145(3) 0.8937(4) 0.7177(5) 0.142(2) Uani 1 1 d . . . . .
F10 F 0.3108(3) 0.8209(4) 0.6482(5) 0.155(3) Uani 1 1 d . . . . .
N1 N 0.1040(3) 0.5112(3) 0.6273(3) 0.0473(9) Uani 1 1 d . . . . .
H1 H 0.0618 0.5060 0.5746 0.057 Uiso 1 1 calc R U . . .
N2 N 0.1155(3) 0.5689(3) 0.4459(3) 0.0446(9) Uani 1 1 d . . . . .
C1 C 0.0784(4) 0.4761(4) 0.7065(3) 0.0486(11) Uani 1 1 d . . . . .
C2 C 0.1699(4) 0.5024(5) 0.7781(4) 0.0564(13) Uani 1 1 d . . . . .
H2 H 0.1750 0.4892 0.8392 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2469(4) 0.5497(5) 0.7409(4) 0.0594(13) Uani 1 1 d . . . . .
H3 H 0.3149 0.5742 0.7725 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2079(4) 0.5563(4) 0.6454(3) 0.0485(11) Uani 1 1 d . . . . .
C5 C 0.2600(3) 0.6018(4) 0.5817(3) 0.0483(11) Uani 1 1 d . . . . .
C6 C 0.2142(3) 0.6085(4) 0.4887(3) 0.0454(11) Uani 1 1 d D . . . .
S1 S 0.3670(4) 0.7273(4) 0.4222(3) 0.1073(14) Uani 0.5 1 d . . P A 1
O1 O 0.2507(5) 0.7024(5) 0.2841(4) 0.0416(14) Uani 0.5 1 d D . P A 2
C7 C 0.270(2) 0.650(2) 0.4468(14) 0.046(3) Uani 0.5 1 d D . P A 1
O2 O 0.2698(14) 0.6662(15) 0.4216(8) 0.046(3) Uani 0.5 1 d D U P A 2
C8 C 0.190(2) 0.656(4) 0.3294(15) 0.047(2) Uani 0.5 1 d D . P A 2
O3 O 0.2040(15) 0.655(3) 0.3496(9) 0.047(2) Uani 0.5 1 d D U P A 1
C9 C 0.1067(3) 0.5958(4) 0.3589(3) 0.0433(10) Uani 1 1 d D . . . .
C10 C 0.0194(4) 0.5749(4) 0.2855(3) 0.0478(11) Uani 1 1 d . . . . .
C11 C 0.0297(4) 0.6076(4) 0.1938(3) 0.0455(10) Uani 1 1 d . . . . .
C12 C 0.0932(4) 0.5460(4) 0.1464(3) 0.0497(11) Uani 1 1 d . . . . .
C13 C 0.0995(4) 0.5727(4) 0.0601(3) 0.0528(12) Uani 1 1 d . . . . .
C14 C 0.0428(5) 0.6617(4) 0.0177(3) 0.0570(13) Uani 1 1 d . . . . .
C15 C -0.0205(5) 0.7251(4) 0.0613(4) 0.0607(14) Uani 1 1 d . . . . .
C16 C -0.0249(4) 0.6988(4) 0.1489(4) 0.0563(13) Uani 1 1 d . . . . .
C17 C 0.3741(4) 0.6447(4) 0.6158(3) 0.0507(12) Uani 1 1 d . . . . .
C18 C 0.4632(4) 0.5792(5) 0.6157(4) 0.0647(15) Uani 1 1 d . . . . .
C19 C 0.5682(4) 0.6164(6) 0.6500(6) 0.086(2) Uani 1 1 d . . . . .
C20 C 0.5855(4) 0.7215(6) 0.6849(5) 0.0803(19) Uani 1 1 d . . . . .
C21 C 0.4977(5) 0.7906(5) 0.6843(6) 0.085(2) Uani 1 1 d . . . . .
C22 C 0.3938(4) 0.7520(5) 0.6498(5) 0.0725(18) 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
F1 C12 1.345(6) . ?
F2 C13 1.351(6) . ?
F3 C14 1.351(6) . ?
F4 C15 1.344(6) . ?
F5 C16 1.348(6) . ?
F6 C18 1.338(6) . ?
F7 C19 1.341(7) . ?
F8 C20 1.334(6) . ?
F9 C21 1.331(7) . ?
F10 C22 1.324(6) . ?
N1 C1 1.377(6) . ?
N1 C4 1.381(6) . ?
N1 H1 0.8600 . ?
N2 C9 1.341(6) . ?
N2 C6 1.352(6) . ?
C1 C10 1.399(6) 3_566 ?
C1 C2 1.434(7) . ?
C2 C3 1.345(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(7) . ?
C5 C6 1.407(7) . ?
C5 C17 1.503(6) . ?
C6 C7 1.16(2) . ?
C6 O2 1.520(11) . ?
S1 C7 1.63(2) . ?
O1 C8 1.263(17) . ?
C7 O3 1.529(13) . ?
O2 C8 1.538(15) . ?
C8 C9 1.418(19) . ?
O3 C9 1.442(13) . ?
C9 C10 1.405(7) . ?
C10 C1 1.399(6) 3_566 ?
C10 C11 1.479(7) . ?
C11 C16 1.384(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.368(7) . ?
C13 C14 1.361(8) . ?
C14 C15 1.368(8) . ?
C15 C16 1.381(8) . ?
C17 C18 1.364(7) . ?
C17 C22 1.384(8) . ?
C18 C19 1.380(8) . ?
C19 C20 1.362(9) . ?
C20 C21 1.376(9) . ?
C21 C22 1.374(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 109.6(4) . . ?
C1 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C9 N2 C6 105.0(4) . . ?
N1 C1 C10 125.8(4) . 3_566 ?
N1 C1 C2 107.1(4) . . ?
C10 C1 C2 127.0(5) 3_566 . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 109.3(4) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 H3 125.3 . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 106.3(4) . . ?
C5 C4 C3 128.3(4) . . ?
C4 C5 C6 124.8(4) . . ?
C4 C5 C17 116.8(4) . . ?
C6 C5 C17 118.4(4) . . ?
C7 C6 N2 119.3(11) . . ?
C7 C6 C5 114.4(12) . . ?
N2 C6 C5 126.4(4) . . ?
N2 C6 O2 110.1(7) . . ?
C5 C6 O2 123.6(7) . . ?
C6 C7 O3 106.1(18) . . ?
C6 C7 S1 160(2) . . ?
O3 C7 S1 91.9(12) . . ?
C6 O2 C8 105.7(12) . . ?
O1 C8 O2 96.4(14) . . ?
O1 C8 C9 166(2) . . ?
O2 C8 C9 97.5(13) . . ?
C9 O3 C7 100.5(13) . . ?
N2 C9 O3 108.9(6) . . ?
N2 C9 C10 128.4(4) . . ?
O3 C9 C10 122.6(6) . . ?
N2 C9 C8 121.7(10) . . ?
C10 C9 C8 109.9(10) . . ?
C1 C10 C9 123.7(4) 3_566 . ?
C1 C10 C11 117.1(4) 3_566 . ?
C9 C10 C11 119.2(4) . . ?
C16 C11 C12 116.0(5) . . ?
C16 C11 C10 122.4(4) . . ?
C12 C11 C10 121.6(4) . . ?
F1 C12 C13 118.9(4) . . ?
F1 C12 C11 119.0(4) . . ?
C13 C12 C11 122.1(5) . . ?
F2 C13 C14 119.7(5) . . ?
F2 C13 C12 120.3(5) . . ?
C14 C13 C12 120.1(5) . . ?
F3 C14 C13 119.7(5) . . ?
F3 C14 C15 120.1(5) . . ?
C13 C14 C15 120.2(5) . . ?
F4 C15 C14 120.5(5) . . ?
F4 C15 C16 120.1(5) . . ?
C14 C15 C16 119.3(5) . . ?
F5 C16 C11 118.8(5) . . ?
F5 C16 C15 118.9(5) . . ?
C11 C16 C15 122.3(5) . . ?
C18 C17 C22 116.8(4) . . ?
C18 C17 C5 121.6(5) . . ?
C22 C17 C5 121.6(4) . . ?
F6 C18 C17 119.2(5) . . ?
F6 C18 C19 118.7(5) . . ?
C17 C18 C19 122.1(5) . . ?
F7 C19 C20 119.4(5) . . ?
F7 C19 C18 120.6(6) . . ?
C20 C19 C18 120.1(5) . . ?
F8 C20 C19 120.7(6) . . ?
F8 C20 C21 119.9(6) . . ?
C19 C20 C21 119.4(5) . . ?
F9 C21 C22 121.0(6) . . ?
F9 C21 C20 119.5(6) . . ?
C22 C21 C20 119.5(6) . . ?
F10 C22 C21 118.4(5) . . ?
F10 C22 C17 119.5(5) . . ?
C21 C22 C17 122.1(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
C4 N1 C1 C10 -179.3(5) . . . 3_566 ?
C4 N1 C1 C2 1.2(5) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
C10 C1 C2 C3 179.5(5) 3_566 . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 N1 C4 C5 -179.0(5) . . . . ?
C1 N1 C4 C3 -0.9(5) . . . . ?
C2 C3 C4 N1 0.2(6) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
N1 C4 C5 C6 -0.1(8) . . . . ?
C3 C4 C5 C6 -177.7(5) . . . . ?
N1 C4 C5 C17 -179.0(4) . . . . ?
C3 C4 C5 C17 3.3(8) . . . . ?
C9 N2 C6 C7 -3.1(19) . . . . ?
C9 N2 C6 C5 179.1(5) . . . . ?
C9 N2 C6 O2 0.9(9) . . . . ?
C4 C5 C6 C7 179.5(18) . . . . ?
C17 C5 C6 C7 -1.6(19) . . . . ?
C4 C5 C6 N2 -2.6(8) . . . . ?
C17 C5 C6 N2 176.3(4) . . . . ?
C4 C5 C6 O2 175.4(10) . . . . ?
C17 C5 C6 O2 -5.7(11) . . . . ?
N2 C6 C7 O3 5(3) . . . . ?
C5 C6 C7 O3 -177.0(17) . . . . ?
N2 C6 C7 S1 158(6) . . . . ?
C5 C6 C7 S1 -24(8) . . . . ?
N2 C6 O2 C8 0(2) . . . . ?
C5 C6 O2 C8 -179(2) . . . . ?
C6 O2 C8 O1 -177(2) . . . . ?
C6 O2 C8 C9 0(3) . . . . ?
C6 C7 O3 C9 -4(3) . . . . ?
S1 C7 O3 C9 -175.6(19) . . . . ?
C6 N2 C9 O3 -0.4(15) . . . . ?
C6 N2 C9 C10 -179.5(5) . . . . ?
C6 N2 C9 C8 -1(3) . . . . ?
C7 O3 C9 N2 3(2) . . . . ?
C7 O3 C9 C10 -178.2(15) . . . . ?
O1 C8 C9 N2 169(17) . . . . ?
O2 C8 C9 N2 1(4) . . . . ?
O1 C8 C9 C10 -12(19) . . . . ?
O2 C8 C9 C10 179.5(17) . . . . ?
N2 C9 C10 C1 2.9(8) . . . 3_566 ?
O3 C9 C10 C1 -176.0(16) . . . 3_566 ?
C8 C9 C10 C1 -176(2) . . . 3_566 ?
N2 C9 C10 C11 -177.1(4) . . . . ?
O3 C9 C10 C11 4.0(17) . . . . ?
C8 C9 C10 C11 4(2) . . . . ?
C1 C10 C11 C16 73.8(6) 3_566 . . . ?
C9 C10 C11 C16 -106.2(5) . . . . ?
C1 C10 C11 C12 -104.4(5) 3_566 . . . ?
C9 C10 C11 C12 75.6(6) . . . . ?
C16 C11 C12 F1 179.4(4) . . . . ?
C10 C11 C12 F1 -2.4(7) . . . . ?
C16 C11 C12 C13 -1.2(7) . . . . ?
C10 C11 C12 C13 177.1(4) . . . . ?
F1 C12 C13 F2 -0.1(7) . . . . ?
C11 C12 C13 F2 -179.6(4) . . . . ?
F1 C12 C13 C14 179.4(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
F2 C13 C14 F3 2.4(7) . . . . ?
C12 C13 C14 F3 -177.2(4) . . . . ?
F2 C13 C14 C15 179.8(4) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
F3 C14 C15 F4 -2.3(8) . . . . ?
C13 C14 C15 F4 -179.6(5) . . . . ?
F3 C14 C15 C16 178.2(5) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C12 C11 C16 F5 -178.7(4) . . . . ?
C10 C11 C16 F5 3.0(7) . . . . ?
C12 C11 C16 C15 2.3(7) . . . . ?
C10 C11 C16 C15 -175.9(5) . . . . ?
F4 C15 C16 F5 -0.7(8) . . . . ?
C14 C15 C16 F5 178.8(5) . . . . ?
F4 C15 C16 C11 178.3(5) . . . . ?
C14 C15 C16 C11 -2.2(8) . . . . ?
C4 C5 C17 C18 93.8(6) . . . . ?
C6 C5 C17 C18 -85.2(7) . . . . ?
C4 C5 C17 C22 -85.3(7) . . . . ?
C6 C5 C17 C22 95.7(7) . . . . ?
C22 C17 C18 F6 -178.1(6) . . . . ?
C5 C17 C18 F6 2.8(9) . . . . ?
C22 C17 C18 C19 1.6(10) . . . . ?
C5 C17 C18 C19 -177.5(6) . . . . ?
F6 C18 C19 F7 1.6(12) . . . . ?
C17 C18 C19 F7 -178.2(7) . . . . ?
F6 C18 C19 C20 179.5(7) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
F7 C19 C20 F8 -2.0(13) . . . . ?
C18 C19 C20 F8 180.0(7) . . . . ?
F7 C19 C20 C21 176.8(8) . . . . ?
C18 C19 C20 C21 -1.1(13) . . . . ?
F8 C20 C21 F9 -0.5(13) . . . . ?
C19 C20 C21 F9 -179.4(8) . . . . ?
F8 C20 C21 C22 179.9(7) . . . . ?
C19 C20 C21 C22 1.1(13) . . . . ?
F9 C21 C22 F10 1.9(13) . . . . ?
C20 C21 C22 F10 -178.6(8) . . . . ?
F9 C21 C22 C17 -179.1(7) . . . . ?
C20 C21 C22 C17 0.4(12) . . . . ?
C18 C17 C22 F10 177.2(7) . . . . ?
C5 C17 C22 F10 -3.6(10) . . . . ?
C18 C17 C22 C21 -1.7(10) . . . . ?
C5 C17 C22 C21 177.4(7) . . . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_3_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2261656'
loop_
_audit_author_name
_audit_author_address
Zhu
;National Center for Nanoscience and Technology of China
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-07-31 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            'C42 H6 F20 N4 O3 S'
_chemical_formula_weight         1026.57

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                   15.4250(6)
_cell_length_b                   7.9625(3)
_cell_length_c                   17.8492(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.055(4)
_cell_angle_gamma                90
_cell_volume                     2072.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    5103
_cell_measurement_theta_min      1.5050
_cell_measurement_theta_max      27.0060

_exptl_crystal_description       plate-like
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.595
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ?
_diffrn_reflns_number            14989
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5435
_reflns_number_gt                3653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0402P)²+1.8385P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5435
_refine_ls_number_parameters     319
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.51406(10) 0.5363(2) 0.25529(8) 0.0361(3) Uani 0.5 1 d . . P A 1
F1 F 0.18745(11) 0.6207(2) 0.42149(10) 0.0617(5) Uani 1 1 d . . . . .
F2 F 0.02724(11) 0.5005(2) 0.32684(13) 0.0756(6) Uani 1 1 d . . . . .
F3 F -0.03484(10) 0.5884(2) 0.17100(11) 0.0720(6) Uani 1 1 d . . . . .
F4 F 0.07252(12) 0.7766(3) 0.10956(9) 0.0697(5) Uani 1 1 d . . . . .
F5 F 0.23952(10) 0.8772(2) 0.20269(9) 0.0496(4) Uani 1 1 d . . . . .
F6 F 0.63132(10) 0.38122(18) 0.45333(9) 0.0481(4) Uani 1 1 d . . . . .
F7 F 0.73736(12) 0.16707(19) 0.40478(10) 0.0615(5) Uani 1 1 d . . . . .
F8 F 0.84342(12) 0.2824(2) 0.32107(11) 0.0683(5) Uani 1 1 d . . . . .
F9 F 0.84375(12) 0.6162(2) 0.28697(11) 0.0647(5) Uani 1 1 d . . . . .
F10 F 0.74364(10) 0.83114(18) 0.34066(9) 0.0482(4) Uani 1 1 d . . . . .
O1 O 0.39072(10) 0.6608(2) 0.31231(9) 0.0362(4) Uani 1 1 d . . . . .
O2 O 0.5015(3) 0.5243(6) 0.2818(2) 0.0361(3) Uani 0.5 1 d D . P A 2
N1 N 0.47207(12) 0.8193(2) 0.41714(11) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.64061(11) 0.9649(2) 0.52057(11) 0.0301(4) Uani 1 1 d . . . . .
H2 H 0.5823 0.9936 0.5050 0.036 Uiso 1 1 calc R U . . .
C1 C 0.30322(14) 0.8311(3) 0.36991(13) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.38927(15) 0.7755(3) 0.36972(13) 0.0309(5) Uani 1 1 d . . . . .
C3 C 0.48234(15) 0.6310(3) 0.32235(13) 0.0337(5) Uani 1 1 d D . . . .
C4 C 0.53255(14) 0.7302(3) 0.39188(13) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.62781(14) 0.7317(3) 0.42670(13) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.67647(14) 0.8375(3) 0.48851(13) 0.0304(5) Uani 1 1 d . . . . .
C7 C 0.77262(15) 0.8337(3) 0.53144(14) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.8156 0.7570 0.5228 0.043 Uiso 1 1 calc R U . . .
C8 C 0.79195(15) 0.9570(3) 0.58615(15) 0.0373(5) Uani 1 1 d . . . . .
H8 H 0.8509 0.9834 0.6222 0.045 Uiso 1 1 calc R U . . .
C9 C 0.70806(14) 1.0412(3) 0.58025(13) 0.0313(5) Uani 1 1 d . . . . .
C10 C 0.21797(14) 0.7548(3) 0.31494(14) 0.0340(5) Uani 1 1 d . . . . .
C11 C 0.16143(16) 0.6588(3) 0.34427(15) 0.0416(6) Uani 1 1 d . . . . .
C12 C 0.07823(16) 0.5965(3) 0.29598(19) 0.0492(7) Uani 1 1 d . . . . .
C13 C 0.04836(16) 0.6369(3) 0.21708(17) 0.0484(7) Uani 1 1 d . . . . .
C14 C 0.10299(18) 0.7306(4) 0.18625(15) 0.0470(7) Uani 1 1 d . . . . .
C15 C 0.18754(16) 0.7859(3) 0.23457(14) 0.0365(5) Uani 1 1 d . . . . .
C16 C 0.68431(14) 0.6121(3) 0.39809(13) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.68427(15) 0.4412(3) 0.41290(14) 0.0368(5) Uani 1 1 d . . . . .
C18 C 0.73738(18) 0.3309(3) 0.38778(16) 0.0435(6) Uani 1 1 d . . . . .
C19 C 0.79125(18) 0.3897(4) 0.34533(16) 0.0473(6) Uani 1 1 d . . . . .
C20 C 0.79242(17) 0.5577(4) 0.32875(16) 0.0450(6) Uani 1 1 d . . . . .
C21 C 0.74015(16) 0.6668(3) 0.35575(15) 0.0375(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
S1 C3 1.620(3) . ?
F1 C11 1.339(3) . ?
F2 C12 1.338(3) . ?
F3 C13 1.335(3) . ?
F4 C14 1.345(3) . ?
F5 C15 1.339(3) . ?
F6 C17 1.342(3) . ?
F7 C18 1.340(3) . ?
F8 C19 1.339(3) . ?
F9 C20 1.336(3) . ?
F10 C21 1.340(3) . ?
O1 C2 1.378(3) . ?
O1 C3 1.386(3) . ?
O2 C3 1.214(5) . ?
N1 C2 1.328(3) . ?
N1 C4 1.361(3) . ?
N2 C9 1.365(3) . ?
N2 C6 1.367(3) . ?
N2 H2 0.8800 . ?
C1 C9 1.398(3) 3_676 ?
C1 C2 1.400(3) . ?
C1 C10 1.490(3) . ?
C3 C4 1.461(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.396(3) . ?
C5 C16 1.489(3) . ?
C6 C7 1.430(3) . ?
C7 C8 1.348(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(3) . ?
C8 H8 0.9500 . ?
C9 C1 1.398(3) 3_676 ?
C10 C15 1.378(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.369(4) . ?
C13 C14 1.368(4) . ?
C14 C15 1.380(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.372(3) . ?
C18 C19 1.376(4) . ?
C19 C20 1.372(4) . ?
C20 C21 1.375(3) . ?

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 O1 C3 106.31(17) . . ?
C2 N1 C4 105.80(18) . . ?
C9 N2 C6 110.34(17) . . ?
C9 N2 H2 124.8 . . ?
C6 N2 H2 124.8 . . ?
C9 C1 C2 123.1(2) 3_676 . ?
C9 C1 C10 116.68(19) 3_676 . ?
C2 C1 C10 120.2(2) . . ?
N1 C2 O1 113.73(18) . . ?
N1 C2 C1 129.1(2) . . ?
O1 C2 C1 117.19(19) . . ?
O2 C3 O1 118.6(3) . . ?
O2 C3 C4 136.1(3) . . ?
O1 C3 C4 104.64(18) . . ?
O1 C3 S1 121.70(17) . . ?
C4 C3 S1 132.45(18) . . ?
N1 C4 C5 125.7(2) . . ?
N1 C4 C3 109.43(18) . . ?
C5 C4 C3 124.9(2) . . ?
C4 C5 C6 125.0(2) . . ?
C4 C5 C16 119.4(2) . . ?
C6 C5 C16 115.66(18) . . ?
N2 C6 C5 126.28(19) . . ?
N2 C6 C7 106.38(19) . . ?
C5 C6 C7 127.3(2) . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 107.9(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C1 126.77(19) . 3_676 ?
N2 C9 C8 106.8(2) . . ?
C1 C9 C8 126.2(2) 3_676 . ?
C15 C10 C11 116.7(2) . . ?
C15 C10 C1 122.7(2) . . ?
C11 C10 C1 120.4(2) . . ?
F1 C11 C12 117.7(2) . . ?
F1 C11 C10 120.0(2) . . ?
C12 C11 C10 122.2(2) . . ?
F2 C12 C13 120.8(2) . . ?
F2 C12 C11 119.9(3) . . ?
C13 C12 C11 119.3(3) . . ?
F3 C13 C14 120.3(3) . . ?
F3 C13 C12 119.9(3) . . ?
C14 C13 C12 119.8(2) . . ?
F4 C14 C13 120.1(2) . . ?
F4 C14 C15 119.6(3) . . ?
C13 C14 C15 120.2(2) . . ?
F5 C15 C10 119.5(2) . . ?
F5 C15 C14 118.9(2) . . ?
C10 C15 C14 121.6(2) . . ?
C17 C16 C21 116.8(2) . . ?
C17 C16 C5 121.7(2) . . ?
C21 C16 C5 121.5(2) . . ?
F6 C17 C18 118.8(2) . . ?
F6 C17 C16 119.3(2) . . ?
C18 C17 C16 121.9(2) . . ?
F7 C18 C17 120.3(2) . . ?
F7 C18 C19 120.0(2) . . ?
C17 C18 C19 119.7(2) . . ?
F8 C19 C20 120.1(3) . . ?
F8 C19 C18 119.7(3) . . ?
C20 C19 C18 120.2(2) . . ?
F9 C20 C19 120.8(2) . . ?
F9 C20 C21 119.8(2) . . ?
C19 C20 C21 119.3(2) . . ?
F10 C21 C20 118.7(2) . . ?
F10 C21 C16 119.2(2) . . ?
C20 C21 C16 122.1(2) . . ?

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
C4 N1 C2 O1 -0.6(2) . . . . ?
C4 N1 C2 C1 -179.6(2) . . . . ?
C3 O1 C2 N1 -1.5(2) . . . . ?
C3 O1 C2 C1 177.6(2) . . . . ?
C9 C1 C2 N1 5.3(4) 3_676 . . . ?
C10 C1 C2 N1 -175.1(2) . . . . ?
C9 C1 C2 O1 -173.7(2) 3_676 . . . ?
C10 C1 C2 O1 5.9(3) . . . . ?
C2 O1 C3 O2 174.9(3) . . . . ?
C2 O1 C3 C4 2.8(2) . . . . ?
C2 O1 C3 S1 -166.11(18) . . . . ?
C2 N1 C4 C5 -177.3(2) . . . . ?
C2 N1 C4 C3 2.4(2) . . . . ?
O2 C3 C4 N1 -173.3(4) . . . . ?
O1 C3 C4 N1 -3.3(2) . . . . ?
S1 C3 C4 N1 163.8(2) . . . . ?
O2 C3 C4 C5 6.4(5) . . . . ?
O1 C3 C4 C5 176.4(2) . . . . ?
S1 C3 C4 C5 -16.4(4) . . . . ?
N1 C4 C5 C6 -6.4(4) . . . . ?
C3 C4 C5 C6 173.8(2) . . . . ?
N1 C4 C5 C16 172.8(2) . . . . ?
C3 C4 C5 C16 -6.9(3) . . . . ?
C9 N2 C6 C5 179.7(2) . . . . ?
C9 N2 C6 C7 0.4(2) . . . . ?
C4 C5 C6 N2 -5.7(4) . . . . ?
C16 C5 C6 N2 175.0(2) . . . . ?
C4 C5 C6 C7 173.4(2) . . . . ?
C16 C5 C6 C7 -5.9(3) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C8 179.9(2) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 N2 C9 C1 -175.5(2) . . . 3_676 ?
C6 N2 C9 C8 0.2(3) . . . . ?
C7 C8 C9 N2 -0.7(3) . . . . ?
C7 C8 C9 C1 175.1(2) . . . 3_676 ?
C9 C1 C10 C15 106.9(3) 3_676 . . . ?
C2 C1 C10 C15 -72.7(3) . . . . ?
C9 C1 C10 C11 -67.8(3) 3_676 . . . ?
C2 C1 C10 C11 112.6(3) . . . . ?
C15 C10 C11 F1 178.6(2) . . . . ?
C1 C10 C11 F1 -6.4(4) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C1 C10 C11 C12 174.9(2) . . . . ?
F1 C11 C12 F2 -0.6(4) . . . . ?
C10 C11 C12 F2 178.2(2) . . . . ?
F1 C11 C12 C13 178.3(2) . . . . ?
C10 C11 C12 C13 -3.0(4) . . . . ?
F2 C12 C13 F3 3.9(4) . . . . ?
C11 C12 C13 F3 -174.9(2) . . . . ?
F2 C12 C13 C14 -177.8(2) . . . . ?
C11 C12 C13 C14 3.4(4) . . . . ?
F3 C13 C14 F4 1.0(4) . . . . ?
C12 C13 C14 F4 -177.2(2) . . . . ?
F3 C13 C14 C15 177.6(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C11 C10 C15 F5 -179.6(2) . . . . ?
C1 C10 C15 F5 5.5(3) . . . . ?
C11 C10 C15 C14 2.9(3) . . . . ?
C1 C10 C15 C14 -172.0(2) . . . . ?
F4 C14 C15 F5 -3.5(3) . . . . ?
C13 C14 C15 F5 179.9(2) . . . . ?
F4 C14 C15 C10 174.0(2) . . . . ?
C13 C14 C15 C10 -2.6(4) . . . . ?
C4 C5 C16 C17 -70.5(3) . . . . ?
C6 C5 C16 C17 108.8(3) . . . . ?
C4 C5 C16 C21 110.0(3) . . . . ?
C6 C5 C16 C21 -70.7(3) . . . . ?
C21 C16 C17 F6 -179.8(2) . . . . ?
C5 C16 C17 F6 0.7(3) . . . . ?
C21 C16 C17 C18 0.6(4) . . . . ?
C5 C16 C17 C18 -178.9(2) . . . . ?
F6 C17 C18 F7 -1.2(4) . . . . ?
C16 C17 C18 F7 178.4(2) . . . . ?
F6 C17 C18 C19 179.2(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
F7 C18 C19 F8 0.1(4) . . . . ?
C17 C18 C19 F8 179.7(2) . . . . ?
F7 C18 C19 C20 -179.1(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
F8 C19 C20 F9 1.4(4) . . . . ?
C18 C19 C20 F9 -179.4(2) . . . . ?
F8 C19 C20 C21 -178.4(2) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
F9 C20 C21 F10 -1.4(4) . . . . ?
C19 C20 C21 F10 178.5(2) . . . . ?
F9 C20 C21 C16 178.7(2) . . . . ?
C19 C20 C21 C16 -1.4(4) . . . . ?
C17 C16 C21 F10 -179.2(2) . . . . ?
C5 C16 C21 F10 0.4(3) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C5 C16 C21 C20 -179.8(2) . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2261662'
loop_
_audit_author_name
_audit_author_address
Zhu
;National Center for Nanoscience and Technology of China
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-07-31 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            'C46 H12 F20 N6 O2 S2'
_chemical_formula_weight         1124.74

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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   11.9737(2)
_cell_length_b                   16.1898(3)
_cell_length_c                   22.2877(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4320.51(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    20911
_cell_measurement_theta_min      2.2730
_cell_measurement_theta_max      30.5220

_exptl_crystal_description       plate-like
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.704
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52873
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6198
_reflns_number_gt                5030
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0828P)²+2.7998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6198
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
S1 S -0.00955(5) 0.18060(3) 0.62349(2) 0.04161(15) Uani 1 1 d . . . . .
F1 F 0.26701(11) 0.24499(9) 0.57188(6) 0.0475(3) Uani 1 1 d . . . . .
F2 F 0.33708(11) 0.08690(10) 0.58058(7) 0.0570(4) Uani 1 1 d . . . . .
F3 F 0.23011(14) -0.03406(8) 0.51836(6) 0.0562(4) Uani 1 1 d . . . . .
F4 F 0.06126(14) 0.00472(8) 0.44338(6) 0.0527(4) Uani 1 1 d . . . . .
F5 F -0.01299(11) 0.16196(8) 0.43632(6) 0.0430(3) Uani 1 1 d . . . . .
F6 F 0.32960(11) 0.61488(9) 0.34579(5) 0.0446(3) Uani 1 1 d . . . . .
F7 F 0.41838(12) 0.64155(10) 0.23655(6) 0.0551(4) Uani 1 1 d . . . . .
F8 F 0.31244(13) 0.58705(10) 0.13722(6) 0.0577(4) Uani 1 1 d . . . . .
F9 F 0.11811(14) 0.50161(11) 0.14732(6) 0.0605(4) Uani 1 1 d . . . . .
F10 F 0.02936(10) 0.47293(9) 0.25658(6) 0.0461(3) Uani 1 1 d . . . . .
O1 O -0.07891(10) 0.33126(8) 0.63609(5) 0.0274(3) Uani 1 1 d . . . . .
N1 N -0.02163(12) 0.40283(9) 0.55424(6) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.08575(12) 0.42146(9) 0.44107(6) 0.0250(3) Uani 1 1 d . . . . .
H2 H 0.0437 0.4511 0.4638 0.030 Uiso 1 1 calc R U . . .
C1 C -0.07577(13) 0.40583(10) 0.60634(7) 0.0240(3) Uani 1 1 d . . . . .
C2 C -0.02011(14) 0.27538(11) 0.60143(7) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.01650(14) 0.32363(10) 0.54913(7) 0.0236(3) Uani 1 1 d . . . . .
C4 C 0.08235(14) 0.29411(10) 0.50176(7) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.11404(14) 0.34097(10) 0.45208(7) 0.0249(3) Uani 1 1 d . . . . .
C6 C 0.18337(16) 0.31500(12) 0.40330(8) 0.0316(4) Uani 1 1 d . . . . .
H6 H 0.2152 0.2630 0.3988 0.038 Uiso 1 1 calc R U . . .
C7 C 0.19457(16) 0.37956(12) 0.36473(8) 0.0319(4) Uani 1 1 d . . . . .
H7 H 0.2347 0.3793 0.3290 0.038 Uiso 1 1 calc R U . . .
C8 C 0.13388(14) 0.44795(11) 0.38880(7) 0.0258(3) Uani 1 1 d . . . . .
C9 C 0.12742(14) 0.52735(10) 0.36493(7) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.12499(14) 0.20762(10) 0.50396(7) 0.0258(3) Uani 1 1 d . . . . .
C11 C 0.21557(15) 0.18643(12) 0.53942(8) 0.0316(4) Uani 1 1 d . . . . .
C12 C 0.25156(16) 0.10576(14) 0.54451(9) 0.0369(4) Uani 1 1 d . . . . .
C13 C 0.19855(18) 0.04472(12) 0.51268(9) 0.0374(4) Uani 1 1 d . . . . .
C14 C 0.11094(18) 0.06410(11) 0.47511(8) 0.0352(4) Uani 1 1 d . . . . .
C15 C 0.07493(16) 0.14517(11) 0.47146(8) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.17723(14) 0.54219(10) 0.30464(7) 0.0250(3) Uani 1 1 d . . . . .
C17 C 0.27609(15) 0.58567(11) 0.29759(7) 0.0292(3) Uani 1 1 d . . . . .
C18 C 0.32186(16) 0.60036(13) 0.24166(9) 0.0349(4) Uani 1 1 d . . . . .
C19 C 0.26784(18) 0.57262(13) 0.19121(8) 0.0373(4) Uani 1 1 d . . . . .
C20 C 0.16985(18) 0.52925(14) 0.19649(8) 0.0375(4) Uani 1 1 d . . . . .
C21 C 0.12578(15) 0.51464(12) 0.25278(8) 0.0309(4) Uani 1 1 d . . . . .
N3 N 0.7640(3) 0.8280(3) 0.27845(17) 0.1280(17) Uani 1 1 d . . . . .
C22 C 0.6756(3) 0.8065(2) 0.28870(13) 0.0690(8) Uani 1 1 d . . . . .
C23 C 0.5648(3) 0.7814(3) 0.30278(18) 0.0818(10) Uani 1 1 d . . . . .
H23A H 0.5210 0.7797 0.2667 0.123 Uiso 1 1 calc R U . . .
H23B H 0.5324 0.8200 0.3304 0.123 Uiso 1 1 calc R U . . .
H23C H 0.5664 0.7274 0.3207 0.123 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 1.6163(18) . ?
F1 C11 1.342(2) . ?
F2 C12 1.337(2) . ?
F3 C13 1.336(2) . ?
F4 C14 1.334(2) . ?
F5 C15 1.340(2) . ?
F6 C17 1.337(2) . ?
F7 C18 1.339(2) . ?
F8 C19 1.337(2) . ?
F9 C20 1.336(2) . ?
F10 C21 1.340(2) . ?
O1 C1 1.378(2) . ?
O1 C2 1.382(2) . ?
N1 C1 1.331(2) . ?
N1 C3 1.366(2) . ?
N2 C5 1.369(2) . ?
N2 C8 1.369(2) . ?
N2 H2 0.8600 . ?
C1 C9 1.401(2) 5_566 ?
C2 C3 1.470(2) . ?
C3 C4 1.402(2) . ?
C4 C5 1.395(2) . ?
C4 C10 1.491(2) . ?
C5 C6 1.431(2) . ?
C6 C7 1.360(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.429(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(2) . ?
C9 C1 1.401(2) 5_566 ?
C9 C16 1.489(2) . ?
C10 C15 1.381(2) . ?
C10 C11 1.385(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.372(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.384(3) . ?
C16 C21 1.384(2) . ?
C16 C17 1.386(2) . ?
C17 C18 1.382(2) . ?
C18 C19 1.373(3) . ?
C19 C20 1.372(3) . ?
C20 C21 1.382(3) . ?
N3 C22 1.138(5) . ?
C22 C23 1.423(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C1 O1 C2 106.90(12) . . ?
C1 N1 C3 105.65(14) . . ?
C5 N2 C8 110.28(14) . . ?
C5 N2 H2 124.9 . . ?
C8 N2 H2 124.9 . . ?
N1 C1 O1 113.66(14) . . ?
N1 C1 C9 129.94(15) . 5_566 ?
O1 C1 C9 116.40(14) . 5_566 ?
O1 C2 C3 104.31(14) . . ?
O1 C2 S1 119.43(12) . . ?
C3 C2 S1 136.24(13) . . ?
N1 C3 C4 124.81(15) . . ?
N1 C3 C2 109.45(14) . . ?
C4 C3 C2 125.72(15) . . ?
C5 C4 C3 124.44(15) . . ?
C5 C4 C10 116.34(14) . . ?
C3 C4 C10 119.20(14) . . ?
N2 C5 C4 126.36(15) . . ?
N2 C5 C6 106.69(14) . . ?
C4 C5 C6 126.94(16) . . ?
C7 C6 C5 108.15(15) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
C6 C7 C8 107.94(15) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
N2 C8 C9 126.21(15) . . ?
N2 C8 C7 106.92(15) . . ?
C9 C8 C7 126.84(15) . . ?
C8 C9 C1 124.21(14) . 5_566 ?
C8 C9 C16 118.10(14) . . ?
C1 C9 C16 117.68(15) 5_566 . ?
C15 C10 C11 117.24(16) . . ?
C15 C10 C4 121.45(15) . . ?
C11 C10 C4 121.30(16) . . ?
F1 C11 C12 118.74(17) . . ?
F1 C11 C10 119.46(17) . . ?
C12 C11 C10 121.73(18) . . ?
F2 C12 C13 120.03(19) . . ?
F2 C12 C11 120.3(2) . . ?
C13 C12 C11 119.65(18) . . ?
F3 C13 C12 120.5(2) . . ?
F3 C13 C14 119.3(2) . . ?
C12 C13 C14 120.13(17) . . ?
F4 C14 C13 119.84(18) . . ?
F4 C14 C15 120.90(19) . . ?
C13 C14 C15 119.26(18) . . ?
F5 C15 C10 119.94(16) . . ?
F5 C15 C14 118.13(17) . . ?
C10 C15 C14 121.90(18) . . ?
C21 C16 C17 116.70(15) . . ?
C21 C16 C9 121.55(15) . . ?
C17 C16 C9 121.74(15) . . ?
F6 C17 C18 118.28(16) . . ?
F6 C17 C16 119.85(15) . . ?
C18 C17 C16 121.88(16) . . ?
F7 C18 C19 120.00(17) . . ?
F7 C18 C17 120.29(17) . . ?
C19 C18 C17 119.71(17) . . ?
F8 C19 C20 120.52(18) . . ?
F8 C19 C18 119.46(18) . . ?
C20 C19 C18 120.01(16) . . ?
F9 C20 C19 119.84(17) . . ?
F9 C20 C21 120.69(18) . . ?
C19 C20 C21 119.47(17) . . ?
F10 C21 C20 118.20(16) . . ?
F10 C21 C16 119.56(15) . . ?
C20 C21 C16 122.23(17) . . ?
N3 C22 C23 178.3(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C3 N1 C1 O1 -1.82(18) . . . . ?
C3 N1 C1 C9 177.13(17) . . . 5_566 ?
C2 O1 C1 N1 1.41(18) . . . . ?
C2 O1 C1 C9 -177.69(14) . . . 5_566 ?
C1 O1 C2 C3 -0.37(17) . . . . ?
C1 O1 C2 S1 -179.03(12) . . . . ?
C1 N1 C3 C4 -177.23(16) . . . . ?
C1 N1 C3 C2 1.50(18) . . . . ?
O1 C2 C3 N1 -0.69(18) . . . . ?
S1 C2 C3 N1 177.61(15) . . . . ?
O1 C2 C3 C4 178.02(15) . . . . ?
S1 C2 C3 C4 -3.7(3) . . . . ?
N1 C3 C4 C5 -2.8(3) . . . . ?
C2 C3 C4 C5 178.71(16) . . . . ?
N1 C3 C4 C10 175.71(15) . . . . ?
C2 C3 C4 C10 -2.8(2) . . . . ?
C8 N2 C5 C4 178.57(16) . . . . ?
C8 N2 C5 C6 -0.64(19) . . . . ?
C3 C4 C5 N2 -0.8(3) . . . . ?
C10 C4 C5 N2 -179.36(15) . . . . ?
C3 C4 C5 C6 178.20(17) . . . . ?
C10 C4 C5 C6 -0.3(3) . . . . ?
N2 C5 C6 C7 -0.1(2) . . . . ?
C4 C5 C6 C7 -179.33(18) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C5 N2 C8 C9 -177.01(17) . . . . ?
C5 N2 C8 C7 1.13(19) . . . . ?
C6 C7 C8 N2 -1.2(2) . . . . ?
C6 C7 C8 C9 176.93(18) . . . . ?
N2 C8 C9 C1 4.5(3) . . . 5_566 ?
C7 C8 C9 C1 -173.29(17) . . . 5_566 ?
N2 C8 C9 C16 -174.68(16) . . . . ?
C7 C8 C9 C16 7.5(3) . . . . ?
C5 C4 C10 C15 -80.1(2) . . . . ?
C3 C4 C10 C15 101.31(19) . . . . ?
C5 C4 C10 C11 100.84(19) . . . . ?
C3 C4 C10 C11 -77.8(2) . . . . ?
C15 C10 C11 F1 -179.97(16) . . . . ?
C4 C10 C11 F1 -0.9(3) . . . . ?
C15 C10 C11 C12 -3.0(3) . . . . ?
C4 C10 C11 C12 176.12(16) . . . . ?
F1 C11 C12 F2 -0.9(3) . . . . ?
C10 C11 C12 F2 -177.88(17) . . . . ?
F1 C11 C12 C13 178.62(17) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
F2 C12 C13 F3 1.4(3) . . . . ?
C11 C12 C13 F3 -178.05(17) . . . . ?
F2 C12 C13 C14 -179.49(17) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
F3 C13 C14 F4 -2.3(3) . . . . ?
C12 C13 C14 F4 178.64(17) . . . . ?
F3 C13 C14 C15 176.95(17) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C11 C10 C15 F5 -179.94(16) . . . . ?
C4 C10 C15 F5 1.0(3) . . . . ?
C11 C10 C15 C14 1.8(3) . . . . ?
C4 C10 C15 C14 -177.27(16) . . . . ?
F4 C14 C15 F5 1.6(3) . . . . ?
C13 C14 C15 F5 -177.59(17) . . . . ?
F4 C14 C15 C10 179.90(17) . . . . ?
C13 C14 C15 C10 0.7(3) . . . . ?
C8 C9 C16 C21 74.6(2) . . . . ?
C1 C9 C16 C21 -104.7(2) 5_566 . . . ?
C8 C9 C16 C17 -106.8(2) . . . . ?
C1 C9 C16 C17 74.0(2) 5_566 . . . ?
C21 C16 C17 F6 179.28(17) . . . . ?
C9 C16 C17 F6 0.6(3) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C9 C16 C17 C18 -179.24(17) . . . . ?
F6 C17 C18 F7 1.2(3) . . . . ?
C16 C17 C18 F7 -179.01(18) . . . . ?
F6 C17 C18 C19 -178.72(19) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
F7 C18 C19 F8 0.0(3) . . . . ?
C17 C18 C19 F8 179.95(19) . . . . ?
F7 C18 C19 C20 178.9(2) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
F8 C19 C20 F9 -0.4(3) . . . . ?
C18 C19 C20 F9 -179.3(2) . . . . ?
F8 C19 C20 C21 179.6(2) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
F9 C20 C21 F10 -0.8(3) . . . . ?
C19 C20 C21 F10 179.26(19) . . . . ?
F9 C20 C21 C16 179.86(19) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C17 C16 C21 F10 -179.33(17) . . . . ?
C9 C16 C21 F10 -0.6(3) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
C9 C16 C21 C20 178.76(18) . . . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_3_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2261661'
loop_
_audit_author_name
_audit_author_address
Zhu
;National Center for Nanoscience and Technology of China
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-07-31 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            'C42 H6 F20 N4 O2 S2'
_chemical_formula_weight         1042.63

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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   12.38990(10)
_cell_length_b                   12.38990(10)
_cell_length_c                   27.3100(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4192.35(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    29708
_cell_measurement_theta_min      2.7220
_cell_measurement_theta_max      31.3070

_exptl_crystal_description       plate-like
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57509
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         31.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3293
_reflns_number_gt                2945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0724P)²+5.2490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3293
_refine_ls_number_parameters     168
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_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
S1 S 0.84628(10) 0.69587(12) 0.45435(3) 0.0641(4) Uani 0.5 1 d . . P . .
F1 F 0.80223(11) 0.95637(11) 0.35362(5) 0.0554(3) Uani 1 1 d . . . . .
F2 F 0.90392(11) 0.85364(14) 0.27922(5) 0.0693(5) Uani 1 1 d . . . . .
F3 F 0.86437(13) 0.64190(14) 0.26267(4) 0.0747(5) Uani 1 1 d . . . . .
F4 F 0.71605(16) 0.53689(11) 0.31624(5) 0.0767(5) Uani 1 1 d . . . . .
F5 F 0.61017(12) 0.64038(9) 0.38951(5) 0.0530(3) Uani 1 1 d . . . . .
O1 O 0.7437(3) 0.7722(2) 0.53035(19) 0.0274(8) Uani 0.5 1 d D . P . .
C8 C 0.7507(4) 0.7687(4) 0.4805(3) 0.0274(8) Uani 0.5 1 d D . P . .
N1 N 0.61407(12) 0.88469(12) 0.5000 0.0189(3) Uani 1 2 d S T P . .
N2 N 0.5000 1.0000 0.42386(5) 0.0198(3) Uani 1 2 d S T P . .
H2 H 0.5000 1.0000 0.4554 0.024 Uiso 1 2 calc R U P . .
C1 C 0.64104(10) 0.86127(10) 0.41147(4) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.70222(12) 0.80164(12) 0.37300(5) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.77922(13) 0.85311(15) 0.34481(6) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.83305(15) 0.80038(19) 0.30712(6) 0.0463(5) Uani 1 1 d . . . . .
C5 C 0.81199(17) 0.69393(19) 0.29873(6) 0.0506(6) Uani 1 1 d . . . . .
C6 C 0.73694(19) 0.64032(16) 0.32603(6) 0.0491(5) Uani 1 1 d . . . . .
C7 C 0.68245(15) 0.69393(14) 0.36311(6) 0.0378(4) Uani 1 1 d . . . . .
C9 C 0.66358(10) 0.84124(10) 0.46081(5) 0.0219(2) Uani 1 1 d D . . . .
C10 C 0.56415(10) 0.93568(10) 0.39511(4) 0.0197(2) Uani 1 1 d . . . . .
C11 C 0.53877(11) 0.96083(11) 0.34538(5) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.5696 0.9294 0.3178 0.029 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 O1 1.638(4) 10_556 ?
S1 C8 1.651(8) . ?
S1 S1 2.4933(18) 10_556 ?
F1 C3 1.333(2) . ?
F2 C4 1.337(2) . ?
F3 C5 1.3440(17) . ?
F4 C6 1.334(3) . ?
F5 C7 1.328(2) . ?
O1 C8 0.312(11) 10_556 ?
O1 C9 1.332(3) 10_556 ?
O1 C8 1.365(5) . ?
O1 S1 1.638(4) 10_556 ?
O1 O1 1.658(10) 10_556 ?
C8 O1 0.312(11) 10_556 ?
C8 C8 1.066(18) 10_556 ?
C8 C9 1.504(4) . ?
N1 C9 1.3459(15) 10_556 ?
N1 C9 1.3459(15) . ?
N2 C10 1.3724(14) 2_675 ?
N2 C10 1.3724(14) . ?
N2 H2 0.8600 . ?
C1 C9 1.3983(17) . ?
C1 C10 1.3990(17) . ?
C1 C2 1.4915(17) . ?
C2 C3 1.382(2) . ?
C2 C7 1.384(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.364(3) . ?
C5 C6 1.365(3) . ?
C6 C7 1.386(2) . ?
C9 O1 1.332(3) 10_556 ?
C10 C11 1.4284(17) . ?
C11 C11 1.366(3) 2_675 ?
C11 H11 0.9300 . ?

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 C8 10.9(4) 10_556 . ?
O1 S1 S1 75.23(16) 10_556 10_556 ?
C8 S1 S1 64.4(2) . 10_556 ?
C8 O1 C9 118(2) 10_556 10_556 ?
C8 O1 C8 14.0(18) 10_556 . ?
C9 O1 C8 104.4(5) 10_556 . ?
C8 O1 S1 87(2) 10_556 10_556 ?
C9 O1 S1 154.5(4) 10_556 10_556 ?
C8 O1 S1 100.8(3) . 10_556 ?
C8 O1 O1 18(2) 10_556 10_556 ?
C9 O1 O1 100.4(2) 10_556 10_556 ?
C8 O1 O1 4.1(3) . 10_556 ?
S1 O1 O1 104.77(16) 10_556 10_556 ?
O1 C8 C8 162(2) 10_556 10_556 ?
O1 C8 O1 158(2) 10_556 . ?
C8 C8 O1 4.1(3) 10_556 . ?
O1 C8 C9 51.5(17) 10_556 . ?
C8 C8 C9 110.9(4) 10_556 . ?
O1 C8 C9 107.0(7) . . ?
O1 C8 S1 82(2) 10_556 . ?
C8 C8 S1 115.6(2) 10_556 . ?
O1 C8 S1 119.6(3) . . ?
C9 C8 S1 133.4(6) . . ?
C9 N1 C9 105.34(14) 10_556 . ?
C10 N2 C10 110.20(14) 2_675 . ?
C10 N2 H2 124.9 2_675 . ?
C10 N2 H2 124.9 . . ?
C9 C1 C10 124.11(11) . . ?
C9 C1 C2 119.31(11) . . ?
C10 C1 C2 116.58(11) . . ?
C3 C2 C7 117.29(13) . . ?
C3 C2 C1 120.99(14) . . ?
C7 C2 C1 121.70(13) . . ?
F1 C3 C2 119.34(13) . . ?
F1 C3 C4 118.85(17) . . ?
C2 C3 C4 121.81(18) . . ?
F2 C4 C5 120.49(16) . . ?
F2 C4 C3 120.4(2) . . ?
C5 C4 C3 119.16(18) . . ?
F3 C5 C4 119.6(2) . . ?
F3 C5 C6 119.7(2) . . ?
C4 C5 C6 120.62(14) . . ?
F4 C6 C5 119.35(16) . . ?
F4 C6 C7 120.8(2) . . ?
C5 C6 C7 119.85(19) . . ?
F5 C7 C2 119.70(13) . . ?
F5 C7 C6 119.06(17) . . ?
C2 C7 C6 121.24(18) . . ?
O1 C9 N1 116.9(3) 10_556 . ?
O1 C9 C1 115.9(3) 10_556 . ?
N1 C9 C1 127.17(11) . . ?
O1 C9 C8 10.5(6) 10_556 . ?
N1 C9 C8 106.4(4) . . ?
C1 C9 C8 126.4(4) . . ?
N2 C10 C1 126.46(11) . . ?
N2 C10 C11 106.85(11) . . ?
C1 C10 C11 126.69(11) . . ?
C11 C11 C10 108.05(7) 2_675 . ?
C11 C11 H11 126.0 2_675 . ?
C10 C11 H11 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C8 O1 180(100) 10_556 . . 10_556 ?
C9 O1 C8 O1 -15(4) 10_556 . . 10_556 ?
S1 O1 C8 O1 170(4) 10_556 . . 10_556 ?
C9 O1 C8 C8 165(4) 10_556 . . 10_556 ?
S1 O1 C8 C8 -10(4) 10_556 . . 10_556 ?
O1 O1 C8 C8 180(100) 10_556 . . 10_556 ?
C8 O1 C8 C9 -167(4) 10_556 . . . ?
C9 O1 C8 C9 -1.5(5) 10_556 . . . ?
S1 O1 C8 C9 -177.1(2) 10_556 . . . ?
O1 O1 C8 C9 13(4) 10_556 . . . ?
C8 O1 C8 S1 11(4) 10_556 . . . ?
C9 O1 C8 S1 176.8(2) 10_556 . . . ?
S1 O1 C8 S1 1.2(5) 10_556 . . . ?
O1 O1 C8 S1 -169(4) 10_556 . . . ?
S1 S1 C8 O1 -176.6(14) 10_556 . . 10_556 ?
O1 S1 C8 C8 176.6(14) 10_556 . . 10_556 ?
S1 S1 C8 C8 0.000(3) 10_556 . . 10_556 ?
O1 S1 C8 O1 175.7(17) 10_556 . . . ?
S1 S1 C8 O1 -0.9(3) 10_556 . . . ?
O1 S1 C8 C9 -6.6(9) 10_556 . . . ?
S1 S1 C8 C9 176.9(5) 10_556 . . . ?
C9 C1 C2 C3 -107.82(16) . . . . ?
C10 C1 C2 C3 71.57(18) . . . . ?
C9 C1 C2 C7 73.98(19) . . . . ?
C10 C1 C2 C7 -106.63(16) . . . . ?
C7 C2 C3 F1 -178.84(15) . . . . ?
C1 C2 C3 F1 2.9(2) . . . . ?
C7 C2 C3 C4 1.7(2) . . . . ?
C1 C2 C3 C4 -176.61(14) . . . . ?
F1 C3 C4 F2 -2.3(2) . . . . ?
C2 C3 C4 F2 177.25(15) . . . . ?
F1 C3 C4 C5 178.28(16) . . . . ?
C2 C3 C4 C5 -2.2(2) . . . . ?
F2 C4 C5 F3 1.2(3) . . . . ?
C3 C4 C5 F3 -179.36(15) . . . . ?
F2 C4 C5 C6 -177.69(17) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
F3 C5 C6 F4 -0.5(3) . . . . ?
C4 C5 C6 F4 178.37(17) . . . . ?
F3 C5 C6 C7 -179.72(16) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C3 C2 C7 F5 179.20(15) . . . . ?
C1 C2 C7 F5 -2.5(2) . . . . ?
C3 C2 C7 C6 -0.7(2) . . . . ?
C1 C2 C7 C6 177.56(15) . . . . ?
F4 C6 C7 F5 1.2(3) . . . . ?
C5 C6 C7 F5 -179.59(17) . . . . ?
F4 C6 C7 C2 -178.90(17) . . . . ?
C5 C6 C7 C2 0.3(3) . . . . ?
C9 N1 C9 O1 -0.6(3) 10_556 . . 10_556 ?
C9 N1 C9 C1 -179.88(9) 10_556 . . . ?
C9 N1 C9 C8 -1.5(3) 10_556 . . . ?
C10 C1 C9 O1 -176.24(19) . . . 10_556 ?
C2 C1 C9 O1 3.1(2) . . . 10_556 ?
C10 C1 C9 N1 3.1(2) . . . . ?
C2 C1 C9 N1 -177.58(14) . . . . ?
C10 C1 C9 C8 -175.0(3) . . . . ?
C2 C1 C9 C8 4.3(3) . . . . ?
C8 C8 C9 O1 -174.7(17) 10_556 . . 10_556 ?
O1 C8 C9 O1 -173.7(19) . . . 10_556 ?
S1 C8 C9 O1 8.3(13) . . . 10_556 ?
O1 C8 C9 N1 175.7(16) 10_556 . . . ?
C8 C8 C9 N1 0.95(17) 10_556 . . . ?
O1 C8 C9 N1 1.9(4) . . . . ?
S1 C8 C9 N1 -176.0(4) . . . . ?
O1 C8 C9 C1 -5.9(17) 10_556 . . . ?
C8 C8 C9 C1 179.39(13) 10_556 . . . ?
O1 C8 C9 C1 -179.6(3) . . . . ?
S1 C8 C9 C1 2.4(6) . . . . ?
C10 N2 C10 C1 178.82(16) 2_675 . . . ?
C10 N2 C10 C11 -0.11(7) 2_675 . . . ?
C9 C1 C10 N2 0.2(2) . . . . ?
C2 C1 C10 N2 -179.13(11) . . . . ?
C9 C1 C10 C11 178.95(14) . . . . ?
C2 C1 C10 C11 -0.4(2) . . . . ?
N2 C10 C11 C11 0.30(19) . . . 2_675 ?
C1 C10 C11 C11 -178.62(15) . . . 2_675 ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.058



