# 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. 
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data_b211203a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2224853'
loop_
_audit_author_name
_audit_author_address
'shen ge'
;Soochow University
China
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N5 O2 S'
_chemical_formula_sum            'C26 H25 N5 O2 S'
_chemical_formula_weight         471.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.132(3)
_cell_length_b                   13.230(4)
_cell_length_c                   14.822(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.472(7)
_cell_angle_gamma                90
_cell_volume                     2379.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1501 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.9331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3247
_reflns_number_total             5488
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+2.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00G-H007
 2.12 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00W(H00W)
3.b Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C00T(H00D,H00E,H00F), C00V(H00I,H00N,H00S), C00Y(H00T,
 H00V,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.15685(6) 0.31127(6) 0.41088(6) 0.0374(2) Uani 1 1 d . . . . .
O002 O 0.08156(19) 0.27438(19) 0.31866(17) 0.0524(6) Uani 1 1 d . . . . .
O003 O 0.12586(18) 0.40158(17) 0.44848(19) 0.0506(6) Uani 1 1 d . . . . .
N004 N 0.44542(19) 0.30387(18) 0.40236(17) 0.0305(6) Uani 1 1 d . . . . .
N005 N 0.3145(2) 0.1710(2) 0.38072(19) 0.0376(6) Uani 1 1 d . . . . .
N006 N 0.63564(19) 0.2638(2) 0.44992(18) 0.0365(6) Uani 1 1 d . . . . .
N007 N 0.2758(2) 0.33429(19) 0.41612(17) 0.0394(7) Uani 1 1 d . . . . .
H007 H 0.301713 0.394090 0.432998 0.047 Uiso 1 1 calc DR U . . .
N008 N 0.7661(2) 0.38693(19) 0.51928(18) 0.0364(6) Uani 1 1 d . . . . .
C009 C 0.5783(2) 0.4374(2) 0.4229(2) 0.0296(6) Uani 1 1 d . . . . .
C00A C 0.3391(2) 0.2668(2) 0.3960(2) 0.0336(7) Uani 1 1 d . . . . .
C00B C 0.4675(2) 0.4073(2) 0.3910(2) 0.0307(7) Uani 1 1 d . . . . .
C00C C 0.5019(2) 0.1318(2) 0.3984(2) 0.0342(7) Uani 1 1 d . . . . .
C00D C 0.5300(2) 0.2366(2) 0.4175(2) 0.0334(7) Uani 1 1 d . . . . .
C00E C 0.6623(2) 0.3617(2) 0.4665(2) 0.0314(7) Uani 1 1 d . . . . .
C00F C 0.3922(3) 0.1036(2) 0.3778(2) 0.0351(7) Uani 1 1 d . . . . .
C00G C 0.3856(3) 0.4799(2) 0.33559(18) 0.0410(8) Uani 1 1 d . . . . .
H00G H 0.312213 0.460179 0.307267 0.049 Uiso 1 1 calc DR U . . .
C00H C 0.6035(3) 0.5369(2) 0.4058(2) 0.0353(7) Uani 1 1 d . . . . .
H00H H 0.676724 0.557424 0.427712 0.042 Uiso 1 1 calc R U . . .
C00I C 0.1693(2) 0.2157(2) 0.4983(2) 0.0365(7) Uani 1 1 d . . . . .
C00J C 0.4124(3) 0.5733(2) 0.3242(2) 0.0409(8) Uani 1 1 d . . . . .
H00J H 0.356960 0.619932 0.293376 0.049 Uiso 1 1 calc R U . . .
C00K C 0.5216(3) 0.6040(2) 0.3573(2) 0.0407(8) Uani 1 1 d . . . . .
H00K H 0.539076 0.669806 0.346469 0.049 Uiso 1 1 calc R U . . .
C00L C 0.3632(3) 0.0012(2) 0.3589(2) 0.0431(8) Uani 1 1 d . . . . .
H00L H 0.291547 -0.019365 0.347038 0.052 Uiso 1 1 calc R U . . .
C00M C 0.5800(3) 0.0586(3) 0.3988(3) 0.0459(8) Uani 1 1 d . . . . .
H00M H 0.652947 0.077262 0.413837 0.055 Uiso 1 1 calc R U . . .
C00N C 0.8609(2) 0.3159(2) 0.5641(2) 0.0407(8) Uani 1 1 d . . . . .
C00O C 0.4398(3) -0.0681(3) 0.3578(3) 0.0503(9) Uani 1 1 d . . . . .
H00O H 0.419141 -0.135346 0.344049 0.060 Uiso 1 1 calc R U . . .
C00P C 0.1369(3) 0.1181(3) 0.4687(3) 0.0481(9) Uani 1 1 d . . . . .
H00P H 0.111352 0.101119 0.402907 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.2074(3) 0.2404(3) 0.5958(3) 0.0525(9) Uani 1 1 d . . . . .
H00Q H 0.228859 0.306274 0.615983 0.063 Uiso 1 1 calc R U . . .
C00R C 0.5485(3) -0.0397(3) 0.3771(3) 0.0507(9) Uani 1 1 d . . . . .
H00R H 0.599402 -0.087620 0.375201 0.061 Uiso 1 1 calc R U . . .
C00S C 0.9596(3) 0.3809(3) 0.6231(3) 0.0615(11) Uani 1 1 d . . . . .
H00A H 0.976217 0.426395 0.580171 0.092 Uiso 1 1 calc R U . . .
H00B H 1.022073 0.338285 0.655632 0.092 Uiso 1 1 calc R U . . .
H00C H 0.942602 0.419004 0.670700 0.092 Uiso 1 1 calc R U . . .
C00T C 0.8364(3) 0.2414(3) 0.6320(3) 0.0650(11) Uani 1 1 d . . . . .
H00D H 0.813449 0.277860 0.676929 0.097 Uiso 1 1 calc R U . . .
H00E H 0.901704 0.203270 0.667658 0.097 Uiso 1 1 calc R U . . .
H00F H 0.778804 0.196134 0.594058 0.097 Uiso 1 1 calc R U . . .
C00U C 0.2135(4) 0.1658(4) 0.6640(3) 0.0709(12) Uani 1 1 d . . . . .
H00U H 0.239183 0.182490 0.729944 0.085 Uiso 1 1 calc R U . . .
C00V C 0.8840(3) 0.2611(3) 0.4835(3) 0.0604(11) Uani 1 1 d . . . . .
H00I H 0.819818 0.223758 0.443824 0.091 Uiso 1 1 calc R U . . .
H00N H 0.944726 0.215488 0.512107 0.091 Uiso 1 1 calc R U . . .
H00S H 0.902052 0.309626 0.443755 0.091 Uiso 1 1 calc R U . . .
C00W C 0.1429(3) 0.0455(3) 0.5380(3) 0.0631(11) Uani 1 1 d . . . . .
H00W H 0.119641 -0.020034 0.517571 0.076 Uiso 1 1 calc R U . . .
C00X C 0.1819(4) 0.0674(4) 0.6353(3) 0.0689(12) Uani 1 1 d . . . . .
C00Y C 0.1929(6) -0.0137(5) 0.7110(5) 0.127(2) Uani 1 1 d . . . . .
H00T H 0.262489 -0.047438 0.727881 0.191 Uiso 1 1 calc R U . . .
H00V H 0.134262 -0.061898 0.684561 0.191 Uiso 1 1 calc R U . . .
H00X H 0.188868 0.016839 0.768235 0.191 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
S001 O002 1.432(2) . ?
S001 O003 1.441(2) . ?
S001 N007 1.563(3) . ?
S001 C00I 1.773(3) . ?
N004 C00A 1.449(4) . ?
N004 C00B 1.422(4) . ?
N004 C00D 1.374(4) . ?
N005 C00A 1.306(4) . ?
N005 C00F 1.369(4) . ?
N006 C00D 1.332(4) . ?
N006 C00E 1.339(4) . ?
N007 H007 0.8600 . ?
N007 C00A 1.329(4) . ?
N008 C00E 1.329(4) . ?
N008 C00N 1.497(4) . ?
C009 C00B 1.405(4) . ?
C009 C00E 1.446(4) . ?
C009 C00H 1.404(4) . ?
C00B C00G 1.441(4) . ?
C00C C00D 1.435(4) . ?
C00C C00F 1.404(4) . ?
C00C C00M 1.408(4) . ?
C00F C00L 1.406(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.313(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.367(4) . ?
C00I C00P 1.377(5) . ?
C00I C00Q 1.375(5) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.387(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00O 1.365(5) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.365(5) . ?
C00N C00S 1.523(5) . ?
C00N C00T 1.528(5) . ?
C00N C00V 1.524(5) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.396(5) . ?
C00P H00P 0.9300 . ?
C00P C00W 1.387(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.393(6) . ?
C00R H00R 0.9300 . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C00T H00D 0.9600 . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00X 1.384(6) . ?
C00V H00I 0.9600 . ?
C00V H00N 0.9600 . ?
C00V H00S 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.365(6) . ?
C00X C00Y 1.519(6) . ?
C00Y H00T 0.9600 . ?
C00Y H00V 0.9600 . ?
C00Y H00X 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
O002 S001 O003 117.23(15) . . ?
O002 S001 N007 115.20(14) . . ?
O002 S001 C00I 106.96(15) . . ?
O003 S001 N007 104.10(14) . . ?
O003 S001 C00I 105.61(15) . . ?
N007 S001 C00I 106.96(13) . . ?
C00B N004 C00A 123.6(2) . . ?
C00D N004 C00A 119.4(2) . . ?
C00D N004 C00B 117.0(2) . . ?
C00A N005 C00F 120.0(3) . . ?
C00D N006 C00E 119.4(3) . . ?
S001 N007 H007 118.1 . . ?
C00A N007 S001 123.8(2) . . ?
C00A N007 H007 118.1 . . ?
C00E N008 C00N 126.5(3) . . ?
C00B C009 C00E 118.0(3) . . ?
C00H C009 C00B 119.3(3) . . ?
C00H C009 C00E 122.6(3) . . ?
N005 C00A N004 120.5(3) . . ?
N005 C00A N007 123.8(3) . . ?
N007 C00A N004 115.4(3) . . ?
N004 C00B C00G 124.6(3) . . ?
C009 C00B N004 117.7(3) . . ?
C009 C00B C00G 117.0(3) . . ?
C00F C00C C00D 117.7(3) . . ?
C00F C00C C00M 120.2(3) . . ?
C00M C00C C00D 122.1(3) . . ?
N004 C00D C00C 117.6(3) . . ?
N006 C00D N004 123.3(3) . . ?
N006 C00D C00C 119.1(3) . . ?
N006 C00E C009 119.1(3) . . ?
N008 C00E N006 119.2(3) . . ?
N008 C00E C009 121.6(3) . . ?
N005 C00F C00C 122.4(3) . . ?
N005 C00F C00L 119.1(3) . . ?
C00C C00F C00L 118.4(3) . . ?
C00B C00G H00G 119.3 . . ?
C00J C00G C00B 121.5(3) . . ?
C00J C00G H00G 119.3 . . ?
C009 C00H H00H 119.6 . . ?
C00K C00H C009 120.8(3) . . ?
C00K C00H H00H 119.6 . . ?
C00P C00I S001 120.3(3) . . ?
C00Q C00I S001 119.6(3) . . ?
C00Q C00I C00P 120.1(3) . . ?
C00G C00J H00J 119.3 . . ?
C00G C00J C00K 121.4(3) . . ?
C00K C00J H00J 119.3 . . ?
C00H C00K C00J 119.7(3) . . ?
C00H C00K H00K 120.2 . . ?
C00J C00K H00K 120.2 . . ?
C00F C00L H00L 119.8 . . ?
C00O C00L C00F 120.4(3) . . ?
C00O C00L H00L 119.8 . . ?
C00C C00M H00M 120.0 . . ?
C00R C00M C00C 119.9(3) . . ?
C00R C00M H00M 120.0 . . ?
N008 C00N C00S 106.3(3) . . ?
N008 C00N C00T 110.4(3) . . ?
N008 C00N C00V 109.4(3) . . ?
C00S C00N C00T 109.5(3) . . ?
C00S C00N C00V 109.7(3) . . ?
C00V C00N C00T 111.4(3) . . ?
C00L C00O H00O 119.5 . . ?
C00L C00O C00R 121.1(3) . . ?
C00R C00O H00O 119.5 . . ?
C00I C00P H00P 120.3 . . ?
C00I C00P C00W 119.4(4) . . ?
C00W C00P H00P 120.3 . . ?
C00I C00Q H00Q 120.3 . . ?
C00I C00Q C00U 119.4(4) . . ?
C00U C00Q H00Q 120.3 . . ?
C00M C00R C00O 119.9(3) . . ?
C00M C00R H00R 120.0 . . ?
C00O C00R H00R 120.0 . . ?
C00N C00S H00A 109.5 . . ?
C00N C00S H00B 109.5 . . ?
C00N C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00N C00T H00D 109.5 . . ?
C00N C00T H00E 109.5 . . ?
C00N C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00Q C00U H00U 119.5 . . ?
C00X C00U C00Q 121.1(4) . . ?
C00X C00U H00U 119.5 . . ?
C00N C00V H00I 109.5 . . ?
C00N C00V H00N 109.5 . . ?
C00N C00V H00S 109.5 . . ?
H00I C00V H00N 109.5 . . ?
H00I C00V H00S 109.5 . . ?
H00N C00V H00S 109.5 . . ?
C00P C00W H00W 119.1 . . ?
C00X C00W C00P 121.8(4) . . ?
C00X C00W H00W 119.1 . . ?
C00U C00X C00Y 120.4(5) . . ?
C00W C00X C00U 118.2(4) . . ?
C00W C00X C00Y 121.4(5) . . ?
C00X C00Y H00T 109.5 . . ?
C00X C00Y H00V 109.5 . . ?
C00X C00Y H00X 109.5 . . ?
H00T C00Y H00V 109.5 . . ?
H00T C00Y H00X 109.5 . . ?
H00V C00Y H00X 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
S001 N007 C00A N004 178.24(19) . . . . ?
S001 N007 C00A N005 -8.3(4) . . . . ?
S001 C00I C00P C00W -177.3(3) . . . . ?
S001 C00I C00Q C00U 177.8(3) . . . . ?
O002 S001 N007 C00A -56.3(3) . . . . ?
O002 S001 C00I C00P 17.7(3) . . . . ?
O002 S001 C00I C00Q -159.8(3) . . . . ?
O003 S001 N007 C00A 173.9(2) . . . . ?
O003 S001 C00I C00P 143.3(3) . . . . ?
O003 S001 C00I C00Q -34.2(3) . . . . ?
N004 C00B C00G C00J -176.8(3) . . . . ?
N005 C00F C00L C00O -178.5(3) . . . . ?
N007 S001 C00I C00P -106.3(3) . . . . ?
N007 S001 C00I C00Q 76.2(3) . . . . ?
C009 C00B C00G C00J -7.0(4) . . . . ?
C009 C00H C00K C00J -0.2(5) . . . . ?
C00A N004 C00B C009 164.1(3) . . . . ?
C00A N004 C00B C00G -26.1(4) . . . . ?
C00A N004 C00D N006 -161.4(3) . . . . ?
C00A N004 C00D C00C 17.6(4) . . . . ?
C00A N005 C00F C00C 5.2(4) . . . . ?
C00A N005 C00F C00L -178.5(3) . . . . ?
C00B N004 C00A N005 161.4(3) . . . . ?
C00B N004 C00A N007 -24.9(4) . . . . ?
C00B N004 C00D N006 20.4(4) . . . . ?
C00B N004 C00D C00C -160.6(3) . . . . ?
C00B C009 C00E N006 19.3(4) . . . . ?
C00B C009 C00E N008 -163.4(3) . . . . ?
C00B C009 C00H C00K -1.0(4) . . . . ?
C00B C00G C00J C00K 6.0(5) . . . . ?
C00C C00F C00L C00O -1.9(5) . . . . ?
C00C C00M C00R C00O -2.2(5) . . . . ?
C00D N004 C00A N005 -16.7(4) . . . . ?
C00D N004 C00A N007 157.0(3) . . . . ?
C00D N004 C00B C009 -17.8(4) . . . . ?
C00D N004 C00B C00G 152.0(3) . . . . ?
C00D N006 C00E N008 164.5(3) . . . . ?
C00D N006 C00E C009 -18.1(4) . . . . ?
C00D C00C C00F N005 -3.7(4) . . . . ?
C00D C00C C00F C00L 179.9(3) . . . . ?
C00D C00C C00M C00R -177.8(3) . . . . ?
C00E N006 C00D N004 -2.0(4) . . . . ?
C00E N006 C00D C00C 179.0(3) . . . . ?
C00E N008 C00N C00S -175.8(3) . . . . ?
C00E N008 C00N C00T -57.2(4) . . . . ?
C00E N008 C00N C00V 65.8(4) . . . . ?
C00E C009 C00B N004 -1.0(4) . . . . ?
C00E C009 C00B C00G -171.5(3) . . . . ?
C00E C009 C00H C00K 174.7(3) . . . . ?
C00F N005 C00A N004 4.9(4) . . . . ?
C00F N005 C00A N007 -168.3(3) . . . . ?
C00F C00C C00D N004 -7.9(4) . . . . ?
C00F C00C C00D N006 171.1(3) . . . . ?
C00F C00C C00M C00R 1.4(5) . . . . ?
C00F C00L C00O C00R 1.2(5) . . . . ?
C00G C00J C00K C00H -2.3(5) . . . . ?
C00H C009 C00B N004 174.9(3) . . . . ?
C00H C009 C00B C00G 4.4(4) . . . . ?
C00H C009 C00E N006 -156.4(3) . . . . ?
C00H C009 C00E N008 20.8(4) . . . . ?
C00I S001 N007 C00A 62.4(3) . . . . ?
C00I C00P C00W C00X -1.2(6) . . . . ?
C00I C00Q C00U C00X 0.1(6) . . . . ?
C00L C00O C00R C00M 0.9(6) . . . . ?
C00M C00C C00D N004 171.3(3) . . . . ?
C00M C00C C00D N006 -9.7(5) . . . . ?
C00M C00C C00F N005 177.1(3) . . . . ?
C00M C00C C00F C00L 0.7(4) . . . . ?
C00N N008 C00E N006 0.2(5) . . . . ?
C00N N008 C00E C009 -177.1(3) . . . . ?
C00P C00I C00Q C00U 0.4(5) . . . . ?
C00P C00W C00X C00U 1.6(6) . . . . ?
C00P C00W C00X C00Y -177.2(4) . . . . ?
C00Q C00I C00P C00W 0.2(5) . . . . ?
C00Q C00U C00X C00W -1.0(7) . . . . ?
C00Q C00U C00X C00Y 177.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2224861'
loop_
_audit_author_name
_audit_author_address
'shen ge'
;Soochow University
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 F2 N4 O3 S'
_chemical_formula_sum            'C28 H20 F2 N4 O3 S'
_chemical_formula_weight         530.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8435(7)
_cell_length_b                   12.5404(8)
_cell_length_c                   18.9000(13)
_cell_angle_alpha                97.667(2)
_cell_angle_beta                 98.389(2)
_cell_angle_gamma                98.438(2)
_cell_volume                     2483.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.19


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_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 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120964
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11366
_reflns_number_gt                6782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0469P)²+0.9762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11366
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.51432(5) 0.78717(4) 0.22601(3) 0.04090(15) Uani 1 1 d . . . . .
O1 O 0.29265(16) -0.10260(12) -0.03889(9) 0.0587(4) Uani 1 1 d . . . . .
O2 O 0.62799(15) 0.86496(12) 0.23192(8) 0.0537(4) Uani 1 1 d . . . . .
O3 O 0.39944(15) 0.82118(12) 0.19654(9) 0.0560(4) Uani 1 1 d . . . . .
N1 N 0.46579(16) 0.33945(13) 0.05428(9) 0.0398(4) Uani 1 1 d . . . . .
N2 N 0.48636(15) 0.50273(13) 0.11870(8) 0.0354(4) Uani 1 1 d . . . . .
N3 N 0.33936(17) 0.57408(14) 0.18362(9) 0.0422(4) Uani 1 1 d . . . . .
N4 N 0.54097(16) 0.67697(13) 0.18261(9) 0.0402(4) Uani 1 1 d . . . . .
F1 F 0.87928(13) 0.40616(12) -0.01278(9) 0.0729(4) Uani 1 1 d . . . . .
F2 F -0.01329(15) 0.20652(15) 0.07780(10) 0.0990(6) Uani 1 1 d . . . . .
C1 C 0.2661(3) -0.1450(2) -0.11428(13) 0.0672(8) Uani 1 1 d . . . . .
H1A H 0.197627 -0.114315 -0.137236 0.101 Uiso 1 1 calc R U . . .
H1B H 0.242902 -0.222955 -0.120849 0.101 Uiso 1 1 calc R U . . .
H1C H 0.339903 -0.126171 -0.135567 0.101 Uiso 1 1 calc R U . . .
C2 C 0.3333(2) 0.00653(17) -0.02003(12) 0.0429(5) Uani 1 1 d . . . . .
C3 C 0.3454(2) 0.07825(19) -0.06901(12) 0.0507(6) Uani 1 1 d . . . . .
H3 H 0.324055 0.052580 -0.118445 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3892(2) 0.18784(18) -0.04478(11) 0.0478(6) Uani 1 1 d . . . . .
H4 H 0.396938 0.236410 -0.077637 0.057 Uiso 1 1 calc R U . . .
C5 C 0.42098(19) 0.22443(16) 0.02801(11) 0.0378(5) Uani 1 1 d . . . . .
C6 C 0.4098(2) 0.15337(18) 0.07735(11) 0.0455(5) Uani 1 1 d . . . . .
H6 H 0.432090 0.179149 0.126741 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3658(2) 0.04460(18) 0.05321(12) 0.0479(6) Uani 1 1 d . . . . .
H7 H 0.357815 -0.003626 0.086267 0.057 Uiso 1 1 calc R U . . .
C8 C 0.58496(19) 0.39532(16) 0.05078(11) 0.0379(5) Uani 1 1 d . . . . .
C9 C 0.6768(2) 0.35956(18) 0.01377(12) 0.0462(5) Uani 1 1 d . . . . .
H9 H 0.665453 0.290925 -0.014271 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7854(2) 0.43425(19) 0.02226(13) 0.0494(6) Uani 1 1 d . . . . .
C11 C 0.8053(2) 0.53597(19) 0.06426(13) 0.0522(6) Uani 1 1 d . . . . .
H11 H 0.882256 0.582242 0.068462 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7127(2) 0.56958(18) 0.09991(12) 0.0451(5) Uani 1 1 d . . . . .
H12 H 0.725108 0.637897 0.128453 0.054 Uiso 1 1 calc R U . . .
C13 C 0.60080(19) 0.49770(16) 0.09156(11) 0.0358(5) Uani 1 1 d . . . . .
C14 C 0.40718(19) 0.40680(16) 0.09447(10) 0.0363(5) Uani 1 1 d . . . . .
C15 C 0.28288(19) 0.39146(17) 0.11097(11) 0.0387(5) Uani 1 1 d . . . . .
C16 C 0.1896(2) 0.29920(19) 0.08378(12) 0.0528(6) Uani 1 1 d . . . . .
H16 H 0.206251 0.241703 0.052118 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0761(2) 0.2957(2) 0.10444(13) 0.0604(7) Uani 1 1 d . . . . .
C18 C 0.0456(2) 0.3785(2) 0.15089(14) 0.0608(7) Uani 1 1 d . . . . .
H18 H -0.033668 0.372303 0.164730 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1339(2) 0.4694(2) 0.17598(13) 0.0528(6) Uani 1 1 d . . . . .
H19 H 0.113722 0.526345 0.206562 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2557(2) 0.47963(17) 0.15681(11) 0.0399(5) Uani 1 1 d . . . . .
C21 C 0.4507(2) 0.58901(16) 0.16449(10) 0.0367(5) Uani 1 1 d . . . . .
C22 C 0.5044(2) 0.76572(18) 0.31593(11) 0.0434(5) Uani 1 1 d . . . . .
C23 C 0.4627(2) 0.8438(2) 0.36103(14) 0.0624(7) Uani 1 1 d . . . . .
H23 H 0.433376 0.902402 0.342806 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4646(3) 0.8348(3) 0.43252(16) 0.0794(9) Uani 1 1 d . . . . .
H24 H 0.437206 0.888177 0.462522 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5062(3) 0.7484(3) 0.46100(14) 0.0812(10) Uani 1 1 d . . . . .
C26 C 0.5448(3) 0.6699(3) 0.41490(15) 0.0787(9) Uani 1 1 d . . . . .
H26 H 0.571208 0.609842 0.432733 0.094 Uiso 1 1 calc R U . . .
C27 C 0.5451(2) 0.6785(2) 0.34248(13) 0.0586(6) Uani 1 1 d . . . . .
H27 H 0.572732 0.625433 0.312311 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5137(4) 0.7394(4) 0.54089(17) 0.1367(18) Uani 1 1 d . . . . .
H28A H 0.600187 0.758395 0.564646 0.205 Uiso 1 1 calc R U . . .
H28B H 0.481104 0.665815 0.545867 0.205 Uiso 1 1 calc R U . . .
H28C H 0.464419 0.788216 0.562613 0.205 Uiso 1 1 calc R U . . .
S2 S 0.29958(6) 0.61828(5) 0.71496(3) 0.04702(16) Uani 1 1 d . . . . .
O4 O -0.0565(2) 0.81094(18) 0.15620(10) 0.0929(7) Uani 1 1 d . . . . .
O5 O 0.32996(17) 0.51774(13) 0.73501(9) 0.0602(4) Uani 1 1 d . . . . .
O6 O 0.21542(16) 0.66955(14) 0.75460(9) 0.0623(5) Uani 1 1 d . . . . .
N5 N 0.09446(17) 0.64630(14) 0.40673(9) 0.0415(4) Uani 1 1 d . . . . .
N6 N 0.17147(16) 0.63484(13) 0.51922(9) 0.0378(4) Uani 1 1 d . . . . .
N7 N 0.22629(18) 0.77450(15) 0.61942(10) 0.0481(5) Uani 1 1 d . . . . .
N8 N 0.24781(18) 0.59122(14) 0.62938(9) 0.0462(5) Uani 1 1 d . . . . .
F3 F 0.04441(15) 0.25839(11) 0.32767(8) 0.0751(4) Uani 1 1 d . . . . .
F4 F 0.1393(2) 1.08271(12) 0.44824(10) 0.1036(6) Uani 1 1 d . . . . .
C29 C 0.0254(4) 0.8339(3) 0.10668(16) 0.1095(13) Uani 1 1 d . . . . .
H29A H 0.099817 0.883467 0.131465 0.164 Uiso 1 1 calc R U . . .
H29B H -0.016907 0.866604 0.069047 0.164 Uiso 1 1 calc R U . . .
H29C H 0.048982 0.767416 0.085787 0.164 Uiso 1 1 calc R U . . .
C30 C -0.0119(3) 0.7715(2) 0.21696(13) 0.0576(7) Uani 1 1 d . . . . .
C31 C -0.0997(3) 0.7461(2) 0.26048(14) 0.0677(8) Uani 1 1 d . . . . .
H31 H -0.182269 0.757877 0.247969 0.081 Uiso 1 1 calc R U . . .
C32 C -0.0660(2) 0.7036(2) 0.32210(13) 0.0565(6) Uani 1 1 d . . . . .
H32 H -0.125885 0.684721 0.350832 0.068 Uiso 1 1 calc R U . . .
C33 C 0.0567(2) 0.68892(16) 0.34130(11) 0.0390(5) Uani 1 1 d . . . . .
C34 C 0.1443(2) 0.71433(18) 0.29825(12) 0.0477(6) Uani 1 1 d . . . . .
H34 H 0.227138 0.703762 0.311374 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1102(3) 0.75566(19) 0.23529(13) 0.0543(6) Uani 1 1 d . . . . .
H35 H 0.169517 0.772474 0.205794 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0993(2) 0.53620(16) 0.41031(11) 0.0396(5) Uani 1 1 d . . . . .
C37 C 0.0609(2) 0.44682(18) 0.35600(12) 0.0469(5) Uani 1 1 d . . . . .
H37 H 0.025753 0.452425 0.308994 0.056 Uiso 1 1 calc R U . . .
C38 C 0.0790(2) 0.34939(18) 0.37748(14) 0.0532(6) Uani 1 1 d . . . . .
C39 C 0.1295(2) 0.33848(19) 0.44724(14) 0.0559(6) Uani 1 1 d . . . . .
H39 H 0.139627 0.269830 0.458202 0.067 Uiso 1 1 calc R U . . .
C40 C 0.1645(2) 0.42826(18) 0.50024(13) 0.0485(6) Uani 1 1 d . . . . .
H40 H 0.197751 0.422300 0.547494 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1483(2) 0.52815(16) 0.48030(11) 0.0395(5) Uani 1 1 d . . . . .
C42 C 0.13897(19) 0.70443(16) 0.47308(11) 0.0387(5) Uani 1 1 d . . . . .
C43 C 0.1558(2) 0.81794(17) 0.49911(12) 0.0418(5) Uani 1 1 d . . . . .
C44 C 0.1347(2) 0.89941(18) 0.45594(13) 0.0536(6) Uani 1 1 d . . . . .
H44 H 0.105494 0.881529 0.406367 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1583(3) 1.00340(19) 0.48916(15) 0.0643(7) Uani 1 1 d . . . . .
C46 C 0.2009(3) 1.0356(2) 0.56247(16) 0.0690(8) Uani 1 1 d . . . . .
H46 H 0.216027 1.109111 0.582518 0.083 Uiso 1 1 calc R U . . .
C47 C 0.2202(2) 0.95861(19) 0.60472(14) 0.0608(7) Uani 1 1 d . . . . .
H47 H 0.247202 0.979410 0.654317 0.073 Uiso 1 1 calc R U . . .
C48 C 0.1998(2) 0.84703(17) 0.57438(12) 0.0441(5) Uani 1 1 d . . . . .
C49 C 0.2173(2) 0.67075(18) 0.59422(11) 0.0414(5) Uani 1 1 d . . . . .
C50 C 0.4443(2) 0.70888(18) 0.72607(11) 0.0441(5) Uani 1 1 d . . . . .
C51 C 0.5544(2) 0.66765(19) 0.72341(12) 0.0505(6) Uani 1 1 d . . . . .
H51 H 0.552275 0.592532 0.716673 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6676(3) 0.7370(2) 0.73066(13) 0.0587(6) Uani 1 1 d . . . . .
H52 H 0.741496 0.707981 0.729167 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6739(3) 0.8489(2) 0.74014(13) 0.0595(7) Uani 1 1 d . . . . .
C54 C 0.5628(3) 0.8898(2) 0.74396(12) 0.0573(7) Uani 1 1 d . . . . .
H54 H 0.565395 0.964984 0.751621 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4484(2) 0.82123(19) 0.73661(11) 0.0499(6) Uani 1 1 d . . . . .
H55 H 0.374519 0.850018 0.738711 0.060 Uiso 1 1 calc R U . . .
C56 C 0.7982(3) 0.9248(3) 0.7481(2) 0.1021(11) Uani 1 1 d . . . . .
H56A H 0.854433 0.913334 0.789538 0.153 Uiso 1 1 calc R U . . .
H56B H 0.784235 0.999069 0.754476 0.153 Uiso 1 1 calc R U . . .
H56C H 0.835204 0.910352 0.705419 0.153 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 O3 1.4354(16) . ?
S1 O2 1.4357(16) . ?
S1 N4 1.5969(17) . ?
S1 C22 1.772(2) . ?
O1 C2 1.357(2) . ?
O1 C1 1.424(3) . ?
N1 C14 1.350(3) . ?
N1 C8 1.392(3) . ?
N1 C5 1.448(3) . ?
N2 C14 1.353(2) . ?
N2 C13 1.417(2) . ?
N2 C21 1.428(2) . ?
N3 C21 1.305(3) . ?
N3 C20 1.368(3) . ?
N4 C21 1.333(3) . ?
F1 C10 1.356(2) . ?
F2 C17 1.354(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.378(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.380(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.367(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.419(3) . ?
C15 C16 1.404(3) . ?
C15 C20 1.405(3) . ?
C16 C17 1.341(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(3) . ?
C18 C19 1.358(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(3) . ?
C19 H19 0.9300 . ?
C22 C27 1.366(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.368(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 C28 1.520(4) . ?
C26 C27 1.388(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
S2 O6 1.4320(17) . ?
S2 O5 1.4334(16) . ?
S2 N8 1.6059(18) . ?
S2 C50 1.765(2) . ?
O4 C30 1.363(3) . ?
O4 C29 1.409(4) . ?
N5 C42 1.346(3) . ?
N5 C36 1.400(3) . ?
N5 C33 1.441(3) . ?
N6 C42 1.360(3) . ?
N6 C41 1.407(3) . ?
N6 C49 1.420(3) . ?
N7 C49 1.309(3) . ?
N7 C48 1.359(3) . ?
N8 C49 1.325(3) . ?
F3 C38 1.347(3) . ?
F4 C45 1.360(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.369(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.369(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(3) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.374(3) . ?
C36 C37 1.384(3) . ?
C37 C38 1.370(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(3) . ?
C39 C40 1.370(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9300 . ?
C42 C43 1.419(3) . ?
C43 C48 1.413(3) . ?
C43 C44 1.414(3) . ?
C44 C45 1.341(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(4) . ?
C46 C47 1.353(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.412(3) . ?
C47 H47 0.9300 . ?
C50 C51 1.374(3) . ?
C50 C55 1.389(3) . ?
C51 C52 1.374(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.384(4) . ?
C53 C56 1.507(4) . ?
C54 C55 1.379(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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
O3 S1 O2 115.71(10) . . ?
O3 S1 N4 114.34(10) . . ?
O2 S1 N4 105.29(9) . . ?
O3 S1 C22 108.02(10) . . ?
O2 S1 C22 105.08(10) . . ?
N4 S1 C22 107.78(10) . . ?
C2 O1 C1 117.01(18) . . ?
C14 N1 C8 108.22(16) . . ?
C14 N1 C5 126.10(17) . . ?
C8 N1 C5 125.14(16) . . ?
C14 N2 C13 108.59(16) . . ?
C14 N2 C21 121.55(17) . . ?
C13 N2 C21 129.85(17) . . ?
C21 N3 C20 120.33(18) . . ?
C21 N4 S1 120.63(15) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 115.9(2) . . ?
O1 C2 C3 124.20(19) . . ?
C7 C2 C3 119.9(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.95(19) . . ?
C4 C5 N1 119.99(18) . . ?
C6 C5 N1 119.06(18) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C13 C8 C9 123.13(19) . . ?
C13 C8 N1 108.37(17) . . ?
C9 C8 N1 128.51(19) . . ?
C10 C9 C8 114.0(2) . . ?
C10 C9 H9 123.0 . . ?
C8 C9 H9 123.0 . . ?
F1 C10 C9 117.8(2) . . ?
F1 C10 C11 118.1(2) . . ?
C9 C10 C11 124.2(2) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 117.1(2) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C12 C13 C8 120.90(19) . . ?
C12 C13 N2 133.42(19) . . ?
C8 C13 N2 105.66(17) . . ?
N1 C14 N2 109.12(17) . . ?
N1 C14 C15 130.47(18) . . ?
N2 C14 C15 120.39(18) . . ?
C16 C15 C20 120.37(19) . . ?
C16 C15 C14 125.16(19) . . ?
C20 C15 C14 114.44(18) . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 F2 118.2(2) . . ?
C16 C17 C18 123.4(2) . . ?
F2 C17 C18 118.5(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
N3 C20 C15 124.22(19) . . ?
N3 C20 C19 118.37(19) . . ?
C15 C20 C19 117.41(19) . . ?
N3 C21 N4 128.30(19) . . ?
N3 C21 N2 118.89(18) . . ?
N4 C21 N2 112.82(17) . . ?
C27 C22 C23 119.9(2) . . ?
C27 C22 S1 121.49(17) . . ?
C23 C22 S1 118.43(19) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 117.9(3) . . ?
C24 C25 C28 122.1(3) . . ?
C26 C25 C28 120.0(4) . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 119.4(3) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 S2 O5 116.61(11) . . ?
O6 S2 N8 112.81(10) . . ?
O5 S2 N8 105.20(10) . . ?
O6 S2 C50 108.82(11) . . ?
O5 S2 C50 106.53(11) . . ?
N8 S2 C50 106.23(10) . . ?
C30 O4 C29 119.1(3) . . ?
C42 N5 C36 108.38(17) . . ?
C42 N5 C33 126.72(17) . . ?
C36 N5 C33 124.75(17) . . ?
C42 N6 C41 108.73(16) . . ?
C42 N6 C49 122.41(17) . . ?
C41 N6 C49 128.84(17) . . ?
C49 N7 C48 120.92(18) . . ?
C49 N8 S2 119.27(15) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C35 124.4(2) . . ?
O4 C30 C31 115.2(2) . . ?
C35 C30 C31 120.4(2) . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 N5 119.37(19) . . ?
C32 C33 N5 120.41(19) . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.2(2) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C41 C36 C37 123.2(2) . . ?
C41 C36 N5 108.00(17) . . ?
C37 C36 N5 128.8(2) . . ?
C38 C37 C36 114.2(2) . . ?
C38 C37 H37 122.9 . . ?
C36 C37 H37 122.9 . . ?
F3 C38 C37 117.8(2) . . ?
F3 C38 C39 118.0(2) . . ?
C37 C38 C39 124.1(2) . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 117.0(2) . . ?
C39 C40 H40 121.5 . . ?
C41 C40 H40 121.5 . . ?
C36 C41 C40 121.1(2) . . ?
C36 C41 N6 106.19(17) . . ?
C40 C41 N6 132.7(2) . . ?
N5 C42 N6 108.69(17) . . ?
N5 C42 C43 131.61(19) . . ?
N6 C42 C43 119.70(18) . . ?
C48 C43 C44 120.25(19) . . ?
C48 C43 C42 114.48(18) . . ?
C44 C43 C42 125.3(2) . . ?
C45 C44 C43 117.5(2) . . ?
C45 C44 H44 121.3 . . ?
C43 C44 H44 121.3 . . ?
C44 C45 F4 118.1(2) . . ?
C44 C45 C46 124.3(2) . . ?
F4 C45 C46 117.6(2) . . ?
C47 C46 C45 119.0(2) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.8(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
N7 C48 C47 117.7(2) . . ?
N7 C48 C43 124.11(19) . . ?
C47 C48 C43 118.2(2) . . ?
N7 C49 N8 128.6(2) . . ?
N7 C49 N6 118.20(19) . . ?
N8 C49 N6 113.17(18) . . ?
C51 C50 C55 119.5(2) . . ?
C51 C50 S2 119.46(18) . . ?
C55 C50 S2 121.06(18) . . ?
C50 C51 C52 120.2(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 121.4(2) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 118.0(2) . . ?
C52 C53 C56 121.2(3) . . ?
C54 C53 C56 120.7(3) . . ?
C55 C54 C53 121.3(2) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C50 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C50 C55 H55 120.2 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
O3 S1 N4 C21 -48.37(19) . . . . ?
O2 S1 N4 C21 -176.49(16) . . . . ?
C22 S1 N4 C21 71.74(18) . . . . ?
C1 O1 C2 C7 -176.1(2) . . . . ?
C1 O1 C2 C3 2.6(3) . . . . ?
O1 C2 C3 C4 -179.1(2) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C3 C4 C5 N1 -179.4(2) . . . . ?
C14 N1 C5 C4 115.6(2) . . . . ?
C8 N1 C5 C4 -73.9(3) . . . . ?
C14 N1 C5 C6 -63.7(3) . . . . ?
C8 N1 C5 C6 106.8(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
N1 C5 C6 C7 179.0(2) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
O1 C2 C7 C6 178.9(2) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C14 N1 C8 C13 1.9(2) . . . . ?
C5 N1 C8 C13 -170.07(18) . . . . ?
C14 N1 C8 C9 -178.1(2) . . . . ?
C5 N1 C8 C9 10.0(3) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
N1 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 F1 -179.28(19) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
F1 C10 C11 C12 178.8(2) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C8 1.9(3) . . . . ?
C11 C12 C13 N2 -179.8(2) . . . . ?
C9 C8 C13 C12 -2.5(3) . . . . ?
N1 C8 C13 C12 177.60(18) . . . . ?
C9 C8 C13 N2 178.84(19) . . . . ?
N1 C8 C13 N2 -1.1(2) . . . . ?
C14 N2 C13 C12 -178.5(2) . . . . ?
C21 N2 C13 C12 0.9(4) . . . . ?
C14 N2 C13 C8 0.0(2) . . . . ?
C21 N2 C13 C8 179.41(18) . . . . ?
C8 N1 C14 N2 -1.9(2) . . . . ?
C5 N1 C14 N2 169.94(18) . . . . ?
C8 N1 C14 C15 176.2(2) . . . . ?
C5 N1 C14 C15 -12.0(3) . . . . ?
C13 N2 C14 N1 1.2(2) . . . . ?
C21 N2 C14 N1 -178.28(16) . . . . ?
C13 N2 C14 C15 -177.11(17) . . . . ?
C21 N2 C14 C15 3.4(3) . . . . ?
N1 C14 C15 C16 -3.5(4) . . . . ?
N2 C14 C15 C16 174.4(2) . . . . ?
N1 C14 C15 C20 178.3(2) . . . . ?
N2 C14 C15 C20 -3.8(3) . . . . ?
C20 C15 C16 C17 -2.2(3) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C15 C16 C17 F2 179.9(2) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
F2 C17 C18 C19 -178.1(2) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C21 N3 C20 C15 3.1(3) . . . . ?
C21 N3 C20 C19 -176.71(19) . . . . ?
C16 C15 C20 N3 -177.6(2) . . . . ?
C14 C15 C20 N3 0.7(3) . . . . ?
C16 C15 C20 C19 2.3(3) . . . . ?
C14 C15 C20 C19 -179.44(19) . . . . ?
C18 C19 C20 N3 179.4(2) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 N3 C21 N4 176.8(2) . . . . ?
C20 N3 C21 N2 -3.7(3) . . . . ?
S1 N4 C21 N3 -7.5(3) . . . . ?
S1 N4 C21 N2 173.01(13) . . . . ?
C14 N2 C21 N3 0.5(3) . . . . ?
C13 N2 C21 N3 -178.86(18) . . . . ?
C14 N2 C21 N4 -179.90(17) . . . . ?
C13 N2 C21 N4 0.7(3) . . . . ?
O3 S1 C22 C27 138.39(19) . . . . ?
O2 S1 C22 C27 -97.6(2) . . . . ?
N4 S1 C22 C27 14.4(2) . . . . ?
O3 S1 C22 C23 -46.2(2) . . . . ?
O2 S1 C22 C23 77.8(2) . . . . ?
N4 S1 C22 C23 -170.23(18) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
S1 C22 C23 C24 -174.2(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C25 C28 177.6(3) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C28 C25 C26 C27 -176.8(3) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
S1 C22 C27 C26 174.9(2) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
O6 S2 N8 C49 55.0(2) . . . . ?
O5 S2 N8 C49 -176.83(17) . . . . ?
C50 S2 N8 C49 -64.11(19) . . . . ?
C29 O4 C30 C35 2.4(4) . . . . ?
C29 O4 C30 C31 -176.9(3) . . . . ?
O4 C30 C31 C32 178.6(2) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 1.6(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C31 C32 C33 N5 178.8(2) . . . . ?
C42 N5 C33 C34 90.2(3) . . . . ?
C36 N5 C33 C34 -84.8(3) . . . . ?
C42 N5 C33 C32 -90.0(3) . . . . ?
C36 N5 C33 C32 94.9(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
N5 C33 C34 C35 -179.81(19) . . . . ?
O4 C30 C35 C34 -179.5(2) . . . . ?
C31 C30 C35 C34 -0.3(4) . . . . ?
C33 C34 C35 C30 0.5(3) . . . . ?
C42 N5 C36 C41 -0.3(2) . . . . ?
C33 N5 C36 C41 175.53(19) . . . . ?
C42 N5 C36 C37 178.4(2) . . . . ?
C33 N5 C36 C37 -5.8(3) . . . . ?
C41 C36 C37 C38 -1.7(3) . . . . ?
N5 C36 C37 C38 179.8(2) . . . . ?
C36 C37 C38 F3 -179.81(19) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
F3 C38 C39 C40 -179.0(2) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C37 C36 C41 C40 1.3(3) . . . . ?
N5 C36 C41 C40 -179.89(19) . . . . ?
C37 C36 C41 N6 -178.00(19) . . . . ?
N5 C36 C41 N6 0.8(2) . . . . ?
C39 C40 C41 C36 -0.1(3) . . . . ?
C39 C40 C41 N6 179.0(2) . . . . ?
C42 N6 C41 C36 -1.0(2) . . . . ?
C49 N6 C41 C36 177.27(19) . . . . ?
C42 N6 C41 C40 179.8(2) . . . . ?
C49 N6 C41 C40 -1.9(4) . . . . ?
C36 N5 C42 N6 -0.4(2) . . . . ?
C33 N5 C42 N6 -176.06(18) . . . . ?
C36 N5 C42 C43 179.2(2) . . . . ?
C33 N5 C42 C43 3.5(4) . . . . ?
C41 N6 C42 N5 0.9(2) . . . . ?
C49 N6 C42 N5 -177.56(17) . . . . ?
C41 N6 C42 C43 -178.80(18) . . . . ?
C49 N6 C42 C43 2.8(3) . . . . ?
N5 C42 C43 C48 176.8(2) . . . . ?
N6 C42 C43 C48 -3.6(3) . . . . ?
N5 C42 C43 C44 -4.5(4) . . . . ?
N6 C42 C43 C44 175.1(2) . . . . ?
C48 C43 C44 C45 0.2(3) . . . . ?
C42 C43 C44 C45 -178.4(2) . . . . ?
C43 C44 C45 F4 179.5(2) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
F4 C45 C46 C47 179.7(3) . . . . ?
C45 C46 C47 C48 1.3(4) . . . . ?
C49 N7 C48 C47 -175.6(2) . . . . ?
C49 N7 C48 C43 3.0(3) . . . . ?
C46 C47 C48 N7 177.2(2) . . . . ?
C46 C47 C48 C43 -1.5(4) . . . . ?
C44 C43 C48 N7 -177.9(2) . . . . ?
C42 C43 C48 N7 0.9(3) . . . . ?
C44 C43 C48 C47 0.7(3) . . . . ?
C42 C43 C48 C47 179.5(2) . . . . ?
C48 N7 C49 N8 174.8(2) . . . . ?
C48 N7 C49 N6 -3.9(3) . . . . ?
S2 N8 C49 N7 2.0(3) . . . . ?
S2 N8 C49 N6 -179.23(14) . . . . ?
C42 N6 C49 N7 1.1(3) . . . . ?
C41 N6 C49 N7 -177.0(2) . . . . ?
C42 N6 C49 N8 -177.79(18) . . . . ?
C41 N6 C49 N8 4.1(3) . . . . ?
O6 S2 C50 C51 150.47(17) . . . . ?
O5 S2 C50 C51 24.0(2) . . . . ?
N8 S2 C50 C51 -87.81(19) . . . . ?
O6 S2 C50 C55 -30.3(2) . . . . ?
O5 S2 C50 C55 -156.78(17) . . . . ?
N8 S2 C50 C55 91.43(18) . . . . ?
C55 C50 C51 C52 -0.4(3) . . . . ?
S2 C50 C51 C52 178.84(17) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C51 C52 C53 C56 180.0(3) . . . . ?
C52 C53 C54 C55 -1.7(4) . . . . ?
C56 C53 C54 C55 179.9(2) . . . . ?
C53 C54 C55 C50 0.8(3) . . . . ?
C51 C50 C55 C54 0.3(3) . . . . ?
S2 C50 C55 C54 -178.97(16) . . . . ?

_refine_diff_density_max         0.170
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.045



