# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_FZU4007_0m
_database_code_depnum_ccdc_archive 'CCDC 1861913'
loop_
_audit_author_name
_audit_author_address
'Haijun Chen'
;Fuzhou University,
China
;
_audit_update_record             
;
2018-08-14 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 N3 O2 S'
_chemical_formula_weight         454.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.448(5)
_cell_length_b                   10.825(3)
_cell_length_c                   22.041(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4640(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8104
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4587
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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 D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27906
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         25.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8352
_reflns_number_gt                5755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.952

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+5.9404P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0134(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8352
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     1942
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.6525(5) 0.6131(8) 0.3291(4) 0.0313(19) Uani 0.834(3) 1 d D U P A 1
C2_1 C 0.7007(5) 0.6725(9) 0.3648(5) 0.037(2) Uani 0.834(3) 1 d D U P A 1
H2_1 H 0.715175 0.752121 0.355480 0.044 Uiso 0.834(3) 1 calc R U P A 1
C3_1 C 0.7272(6) 0.6104(11) 0.4153(5) 0.047(3) Uani 0.834(3) 1 d D U P A 1
H3_1 H 0.759625 0.649845 0.439540 0.056 Uiso 0.834(3) 1 calc R U P A 1
C4_1 C 0.7069(7) 0.4932(11) 0.4299(5) 0.046(3) Uani 0.834(3) 1 d D U P A 1
C5_1 C 0.6580(6) 0.4362(10) 0.3942(5) 0.045(2) Uani 0.834(3) 1 d D U P A 1
H5_1 H 0.642494 0.357734 0.404477 0.054 Uiso 0.834(3) 1 calc R U P A 1
C6_1 C 0.6316(6) 0.4947(8) 0.3428(5) 0.036(2) Uani 0.834(3) 1 d D U P A 1
H6_1 H 0.600086 0.454177 0.318082 0.043 Uiso 0.834(3) 1 calc R U P A 1
C7_1 C 0.7357(8) 0.4315(13) 0.4842(7) 0.069(4) Uani 0.834(3) 1 d D U P A 1
H7A_1 H 0.716215 0.350345 0.487979 0.103 Uiso 0.834(3) 1 calc R U P A 1
H7B_1 H 0.784720 0.424980 0.480132 0.103 Uiso 0.834(3) 1 calc R U P A 1
H7C_1 H 0.724872 0.479030 0.519699 0.103 Uiso 0.834(3) 1 calc R U P A 1
C8_1 C 0.4894(5) 0.6815(9) 0.3132(6) 0.032(2) Uani 0.834(3) 1 d D U P A 1
H8A_1 H 0.492743 0.599837 0.295316 0.038 Uiso 0.834(3) 1 calc R U P A 1
H8AB_1 H 0.493953 0.673179 0.356846 0.038 Uiso 0.834(3) 1 calc R U P A 1
C9_1 C 0.4208(5) 0.7375(10) 0.2981(6) 0.033(2) Uani 0.834(3) 1 d D U P A 1
H9_1 H 0.414818 0.735559 0.254008 0.040 Uiso 0.834(3) 1 calc R U P A 1
C10_1 C 0.4252(5) 0.8695(9) 0.3178(5) 0.031(2) Uani 0.834(3) 1 d D U P A 1
C11_1 C 0.4837(5) 0.9336(9) 0.3288(5) 0.031(2) Uani 0.834(3) 1 d D U P A 1
C12_1 C 0.5547(5) 0.8788(9) 0.3234(6) 0.035(2) Uani 0.834(3) 1 d D U P A 1
H12A_1 H 0.585181 0.934931 0.302141 0.042 Uiso 0.834(3) 1 calc R U P A 1
H12B_1 H 0.573695 0.862250 0.363299 0.042 Uiso 0.834(3) 1 calc R U P A 1
C13_1 C 0.4635(6) 1.0589(9) 0.3448(5) 0.032(2) Uani 0.834(3) 1 d D U P A 1
C14_1 C 0.5008(6) 1.1652(9) 0.3599(6) 0.038(2) Uani 0.834(3) 1 d D U P A 1
H14_1 H 0.548582 1.165753 0.359453 0.046 Uiso 0.834(3) 1 calc R U P A 1
C15_1 C 0.4635(7) 1.2696(12) 0.3754(7) 0.043(3) Uani 0.834(3) 1 d D U P A 1
H15_1 H 0.487214 1.339408 0.388359 0.052 Uiso 0.834(3) 1 calc R U P A 1
C16_1 C 0.3931(7) 1.2743(12) 0.3724(7) 0.048(3) Uani 0.834(3) 1 d D U P A 1
H16_1 H 0.370301 1.347552 0.381420 0.058 Uiso 0.834(3) 1 calc R U P A 1
C17_1 C 0.3549(7) 1.1683(11) 0.3558(6) 0.043(3) Uani 0.834(3) 1 d D U P A 1
H17_1 H 0.307112 1.170383 0.353650 0.052 Uiso 0.834(3) 1 calc R U P A 1
C18_1 C 0.3910(6) 1.0617(10) 0.3429(6) 0.036(2) Uani 0.834(3) 1 d D U P A 1
C19_1 C 0.3630(5) 0.6623(9) 0.3270(5) 0.032(2) Uani 0.834(3) 1 d D U P A 1
C20_1 C 0.3160(5) 0.5957(9) 0.2946(6) 0.032(2) Uani 0.834(3) 1 d D U P A 1
H20_1 H 0.313368 0.592208 0.252463 0.038 Uiso 0.834(3) 1 calc R U P A 1
C21_1 C 0.2910(5) 0.5640(9) 0.3918(5) 0.033(2) Uani 0.834(3) 1 d D U P A 1
C22_1 C 0.3478(5) 0.6453(9) 0.3895(5) 0.0320(19) Uani 0.834(3) 1 d D U P A 1
C23_1 C 0.3744(6) 0.6914(10) 0.4452(5) 0.041(2) Uani 0.834(3) 1 d D U P A 1
H23_1 H 0.412996 0.742215 0.445447 0.050 Uiso 0.834(3) 1 calc R U P A 1
C24_1 C 0.3423(7) 0.6596(11) 0.4991(5) 0.048(3) Uani 0.834(3) 1 d D U P A 1
H24_1 H 0.358528 0.691681 0.535487 0.058 Uiso 0.834(3) 1 calc R U P A 1
C25_1 C 0.2860(7) 0.5805(11) 0.4994(6) 0.048(3) Uani 0.834(3) 1 d D U P A 1
H25_1 H 0.266043 0.561110 0.536483 0.058 Uiso 0.834(3) 1 calc R U P A 1
C26_1 C 0.2583(6) 0.5295(11) 0.4478(5) 0.043(2) Uani 0.834(3) 1 d D U P A 1
C27_1 C 0.1993(8) 0.4430(12) 0.4431(7) 0.061(4) Uani 0.834(3) 1 d D U P A 1
H27A_1 H 0.183841 0.421033 0.483015 0.092 Uiso 0.834(3) 1 calc R U P A 1
H27B_1 H 0.213399 0.369880 0.421798 0.092 Uiso 0.834(3) 1 calc R U P A 1
H27C_1 H 0.162484 0.482151 0.421349 0.092 Uiso 0.834(3) 1 calc R U P A 1
O1_1 O 0.5963(4) 0.6050(6) 0.2224(3) 0.0346(17) Uani 0.834(3) 1 d D U P A 1
O2_1 O 0.6636(3) 0.7909(7) 0.2507(3) 0.0344(19) Uani 0.834(3) 1 d D U P A 1
S1_1 S 0.61672(14) 0.6947(2) 0.26713(13) 0.0288(6) Uani 0.834(3) 1 d D U P A 1
N1_1 N 0.5462(4) 0.7629(8) 0.2889(5) 0.030(2) Uani 0.834(3) 1 d D U P A 1
N2_1 N 0.2740(5) 0.5359(8) 0.3335(4) 0.0335(19) Uani 0.834(3) 1 d D U P A 1
H2A_1 H 0.241284 0.486982 0.322917 0.040 Uiso 0.834(3) 1 calc R U P A 1
N3_1 N 0.3681(5) 0.9447(8) 0.3251(5) 0.0347(19) Uani 0.834(3) 1 d D U P A 1
C1_2 C 0.3915(5) 0.8831(8) 0.6683(4) 0.0300(19) Uani 0.834(3) 1 d D U P A 1
C2_2 C 0.4379(5) 0.8192(9) 0.6312(5) 0.036(2) Uani 0.834(3) 1 d D U P A 1
H2_2 H 0.452251 0.739843 0.641252 0.043 Uiso 0.834(3) 1 calc R U P A 1
C3_2 C 0.4620(6) 0.8764(10) 0.5796(5) 0.044(2) Uani 0.834(3) 1 d D U P A 1
H3_2 H 0.494066 0.835495 0.555586 0.053 Uiso 0.834(3) 1 calc R U P A 1
C4_2 C 0.4399(7) 0.9924(11) 0.5623(6) 0.049(3) Uani 0.834(3) 1 d D U P A 1
C5_2 C 0.3948(7) 1.0547(10) 0.6000(5) 0.050(3) Uani 0.834(3) 1 d D U P A 1
H5_2 H 0.380781 1.134195 0.589948 0.060 Uiso 0.834(3) 1 calc R U P A 1
C6_2 C 0.3700(6) 1.0002(9) 0.6528(5) 0.040(2) Uani 0.834(3) 1 d D U P A 1
H6_2 H 0.339148 1.042461 0.677439 0.048 Uiso 0.834(3) 1 calc R U P A 1
C7_2 C 0.4682(9) 1.0517(15) 0.5041(7) 0.078(5) Uani 0.834(3) 1 d D U P A 1
H7A_2 H 0.491004 1.127731 0.513986 0.117 Uiso 0.834(3) 1 calc R U P A 1
H7B_2 H 0.430910 1.068217 0.476664 0.117 Uiso 0.834(3) 1 calc R U P A 1
H7C_2 H 0.500229 0.996363 0.485179 0.117 Uiso 0.834(3) 1 calc R U P A 1
C8_2 C 0.2919(5) 0.6231(9) 0.6775(5) 0.033(2) Uani 0.834(3) 1 d D U P A 1
H8A_2 H 0.321329 0.566387 0.699625 0.039 Uiso 0.834(3) 1 calc R U P A 1
H8AB_2 H 0.312563 0.638487 0.638195 0.039 Uiso 0.834(3) 1 calc R U P A 1
C9_2 C 0.2220(5) 0.5671(9) 0.6695(5) 0.0299(19) Uani 0.834(3) 1 d D U P A 1
C10_2 C 0.2030(6) 0.4448(9) 0.6537(5) 0.035(2) Uani 0.834(3) 1 d D U P A 1
C11_2 C 0.2376(6) 0.3367(10) 0.6395(6) 0.038(2) Uani 0.834(3) 1 d D U P A 1
H11_2 H 0.285390 0.336082 0.638170 0.046 Uiso 0.834(3) 1 calc R U P A 1
C12_2 C 0.2016(7) 0.2310(11) 0.6273(7) 0.046(3) Uani 0.834(3) 1 d D U P A 1
H12_2 H 0.224752 0.157029 0.620630 0.055 Uiso 0.834(3) 1 calc R U P A 1
C13_2 C 0.1286(7) 0.2348(13) 0.6249(8) 0.047(3) Uani 0.834(3) 1 d D U P A 1
H13_2 H 0.104726 0.164165 0.613457 0.057 Uiso 0.834(3) 1 calc R U P A 1
C14_2 C 0.0932(7) 0.3376(10) 0.6388(6) 0.046(3) Uani 0.834(3) 1 d D U P A 1
H14_2 H 0.045341 0.337975 0.638566 0.055 Uiso 0.834(3) 1 calc R U P A 1
C15_2 C 0.1302(6) 0.4439(10) 0.6537(6) 0.040(2) Uani 0.834(3) 1 d D U P A 1
C16_2 C 0.1633(5) 0.6347(9) 0.6796(5) 0.031(2) Uani 0.834(3) 1 d D U P A 1
C17_2 C 0.1610(5) 0.7642(9) 0.6994(6) 0.031(2) Uani 0.834(3) 1 d D U P A 1
H17_2 H 0.153999 0.763628 0.743416 0.037 Uiso 0.834(3) 1 calc R U P A 1
C18_2 C 0.2324(5) 0.8226(9) 0.6878(6) 0.033(2) Uani 0.834(3) 1 d D U P A 1
H18A_2 H 0.238926 0.835956 0.644622 0.039 Uiso 0.834(3) 1 calc R U P A 1
H18B_2 H 0.235527 0.901830 0.708153 0.039 Uiso 0.834(3) 1 calc R U P A 1
C19_2 C 0.1042(5) 0.8397(9) 0.6726(5) 0.0314(19) Uani 0.834(3) 1 d D U P A 1
C20_2 C 0.0878(5) 0.8601(9) 0.6091(5) 0.0304(19) Uani 0.834(3) 1 d D U P A 1
C21_2 C 0.1133(5) 0.8122(10) 0.5549(5) 0.038(2) Uani 0.834(3) 1 d D U P A 1
H21_2 H 0.149122 0.755326 0.554302 0.045 Uiso 0.834(3) 1 calc R U P A 1
C22_2 C 0.0827(6) 0.8536(12) 0.5020(6) 0.048(3) Uani 0.834(3) 1 d D U P A 1
H22_2 H 0.098795 0.823327 0.465168 0.058 Uiso 0.834(3) 1 calc R U P A 1
C23_2 C 0.0276(6) 0.9405(11) 0.5014(6) 0.045(2) Uani 0.834(3) 1 d D U P A 1
H23_2 H 0.009224 0.967133 0.464724 0.054 Uiso 0.834(3) 1 calc R U P A 1
C24_2 C 0.0020(6) 0.9843(10) 0.5544(6) 0.040(2) Uani 0.834(3) 1 d D U P A 1
C25_2 C -0.0576(7) 1.0762(13) 0.5538(7) 0.061(3) Uani 0.834(3) 1 d D U P A 1
H25A_2 H -0.045795 1.146896 0.577959 0.092 Uiso 0.834(3) 1 calc R U P A 1
H25B_2 H -0.097941 1.037616 0.570132 0.092 Uiso 0.834(3) 1 calc R U P A 1
H25C_2 H -0.066371 1.101967 0.512826 0.092 Uiso 0.834(3) 1 calc R U P A 1
C26_2 C 0.0318(5) 0.9429(9) 0.6068(5) 0.0316(19) Uani 0.834(3) 1 d D U P A 1
C27_2 C 0.0592(5) 0.9075(9) 0.7036(6) 0.033(2) Uani 0.834(3) 1 d D U P A 1
H27_2 H 0.057924 0.911795 0.745768 0.040 Uiso 0.834(3) 1 calc R U P A 1
O1_2 O 0.3379(4) 0.9022(6) 0.7749(3) 0.0338(16) Uani 0.834(3) 1 d D U P A 1
O2_2 O 0.4046(5) 0.7124(8) 0.7505(4) 0.039(2) Uani 0.834(3) 1 d D U P A 1
S1_2 S 0.35718(13) 0.8078(2) 0.73208(13) 0.0282(6) Uani 0.834(3) 1 d D U P A 1
N1_2 N 0.2855(5) 0.7387(8) 0.7110(5) 0.032(2) Uani 0.834(3) 1 d D U P A 1
N2_2 N 0.0143(4) 0.9707(8) 0.6660(4) 0.0344(19) Uani 0.834(3) 1 d D U P A 1
H2A_2 H -0.018497 1.018681 0.677384 0.041 Uiso 0.834(3) 1 calc R U P A 1
N3_2 N 0.1065(5) 0.5585(8) 0.6699(5) 0.038(2) Uani 0.834(3) 1 d D U P A 1
C1_3 C 0.4119(17) 0.617(3) 0.6670(13) 0.042(6) Uani 0.166(3) 1 d DG U P A 2
C2_3 C 0.3932(17) 0.496(3) 0.6540(15) 0.048(7) Uani 0.166(3) 1 d DG U P A 2
H2_3 H 0.360446 0.456194 0.677774 0.058 Uiso 0.166(3) 1 calc R U P A 2
C3_3 C 0.423(2) 0.434(2) 0.6055(17) 0.050(7) Uani 0.166(3) 1 d DG U P A 2
H3_3 H 0.410897 0.353300 0.596880 0.060 Uiso 0.166(3) 1 calc R U P A 2
C4_3 C 0.472(2) 0.494(3) 0.5700(15) 0.052(8) Uani 0.166(3) 1 d DG U P A 2
C5_3 C 0.4910(18) 0.615(3) 0.5830(15) 0.048(7) Uani 0.166(3) 1 d DG U P A 2
H5_3 H 0.523753 0.654644 0.559222 0.058 Uiso 0.166(3) 1 calc R U P A 2
C6_3 C 0.4608(17) 0.677(2) 0.6315(14) 0.043(7) Uani 0.166(3) 1 d DG U P A 2
H6_3 H 0.473302 0.757540 0.640116 0.052 Uiso 0.166(3) 1 calc R U P A 2
C7_3 C 0.506(4) 0.429(6) 0.514(3) 0.075(13) Uani 0.166(3) 1 d D U P A 2
H7A_3 H 0.549210 0.468772 0.505352 0.113 Uiso 0.166(3) 1 calc R U P A 2
H7B_3 H 0.476179 0.435925 0.479933 0.113 Uiso 0.166(3) 1 calc R U P A 2
H7C_3 H 0.514007 0.343858 0.523524 0.113 Uiso 0.166(3) 1 calc R U P A 2
C8_3 C 0.3097(18) 0.871(3) 0.670(2) 0.043(6) Uani 0.166(3) 1 d D U P A 2
H8A_3 H 0.324127 0.849866 0.629424 0.052 Uiso 0.166(3) 1 calc R U P A 2
H8AB_3 H 0.342979 0.927731 0.687311 0.052 Uiso 0.166(3) 1 calc R U P A 2
C9_3 C 0.2408(17) 0.929(3) 0.669(3) 0.042(6) Uani 0.166(3) 1 d D U P A 2
C10_3 C 0.2241(18) 1.052(3) 0.653(2) 0.038(6) Uani 0.166(3) 1 d D U P A 2
C11_3 C 0.257(2) 1.158(3) 0.635(2) 0.038(7) Uani 0.166(3) 1 d D U P A 2
H11_3 H 0.303261 1.154657 0.624503 0.046 Uiso 0.166(3) 1 calc R U P A 2
C12_3 C 0.223(2) 1.270(4) 0.631(3) 0.035(8) Uani 0.166(3) 1 d D U P A 2
H12_3 H 0.245370 1.344833 0.635699 0.042 Uiso 0.166(3) 1 calc R U P A 2
C13_3 C 0.151(2) 1.261(5) 0.618(3) 0.041(8) Uani 0.166(3) 1 d D U P A 2
H13_3 H 0.129305 1.322618 0.596000 0.049 Uiso 0.166(3) 1 calc R U P A 2
C14_3 C 0.116(2) 1.164(4) 0.639(3) 0.042(7) Uani 0.166(3) 1 d D U P A 2
H14_3 H 0.068051 1.166457 0.641600 0.051 Uiso 0.166(3) 1 calc R U P A 2
C15_3 C 0.1516(18) 1.058(3) 0.657(3) 0.041(6) Uani 0.166(3) 1 d D U P A 2
C16_3 C 0.1812(18) 0.864(3) 0.679(3) 0.045(6) Uani 0.166(3) 1 d D U P A 2
C17_3 C 0.1812(17) 0.733(3) 0.697(2) 0.045(6) Uani 0.166(3) 1 d D U P A 2
H17_3 H 0.173719 0.732758 0.741457 0.054 Uiso 0.166(3) 1 calc R U P A 2
C18_3 C 0.2534(17) 0.674(3) 0.687(3) 0.044(6) Uani 0.166(3) 1 d D U P A 2
H18A_3 H 0.256671 0.596694 0.709088 0.052 Uiso 0.166(3) 1 calc R U P A 2
H18B_3 H 0.259629 0.656262 0.644090 0.052 Uiso 0.166(3) 1 calc R U P A 2
C19_3 C 0.1249(19) 0.659(4) 0.6709(18) 0.048(6) Uani 0.166(3) 1 d D U P A 2
C20_3 C 0.1057(17) 0.643(3) 0.6078(16) 0.051(6) Uani 0.166(3) 1 d D U P A 2
C21_3 C 0.132(2) 0.687(4) 0.5539(18) 0.054(8) Uani 0.166(3) 1 d D U P A 2
H21_3 H 0.169371 0.741355 0.553891 0.065 Uiso 0.166(3) 1 calc R U P A 2
C22_3 C 0.102(3) 0.651(5) 0.500(2) 0.061(8) Uani 0.166(3) 1 d D U P A 2
H22_3 H 0.122009 0.676993 0.464106 0.073 Uiso 0.166(3) 1 calc R U P A 2
C23_3 C 0.043(3) 0.575(5) 0.498(2) 0.060(8) Uani 0.166(3) 1 d D U P A 2
H23_3 H 0.022158 0.556470 0.460974 0.072 Uiso 0.166(3) 1 calc R U P A 2
C24_3 C 0.017(2) 0.528(5) 0.5507(17) 0.057(7) Uani 0.166(3) 1 d D U P A 2
C25_3 C -0.048(3) 0.451(6) 0.543(3) 0.058(12) Uani 0.166(3) 1 d D U P A 2
H25A_3 H -0.082970 0.481488 0.569276 0.087 Uiso 0.166(3) 1 calc R U P A 2
H25B_3 H -0.037794 0.366527 0.552480 0.087 Uiso 0.166(3) 1 calc R U P A 2
H25C_3 H -0.063075 0.456590 0.501444 0.087 Uiso 0.166(3) 1 calc R U P A 2
C26_3 C 0.046(2) 0.567(4) 0.6032(16) 0.051(7) Uani 0.166(3) 1 d D U P A 2
C27_3 C 0.077(2) 0.592(4) 0.6994(18) 0.045(7) Uani 0.166(3) 1 d D U P A 2
H27_3 H 0.075132 0.586260 0.741399 0.054 Uiso 0.166(3) 1 calc R U P A 2
O1_3 O 0.4250(16) 0.783(3) 0.7537(17) 0.044(8) Uani 0.166(3) 1 d D U P A 2
O2_3 O 0.3550(18) 0.599(3) 0.7732(16) 0.051(8) Uani 0.166(3) 1 d D U P A 2
S1_3 S 0.3780(8) 0.6936(15) 0.7326(7) 0.034(3) Uani 0.166(3) 1 d D U P A 2
N1_3 N 0.3063(15) 0.759(3) 0.708(2) 0.039(6) Uani 0.166(3) 1 d D U P A 2
N2_3 N 0.033(2) 0.533(4) 0.6620(16) 0.051(7) Uani 0.166(3) 1 d D U P A 2
H2A_3 H 0.001152 0.482931 0.673421 0.062 Uiso 0.166(3) 1 calc R U P A 2
N3_3 N 0.1270(17) 0.944(3) 0.671(2) 0.045(6) Uani 0.166(3) 1 d D U P A 2
C1_4 C 0.6353(17) 0.886(2) 0.3303(11) 0.039(4) Uani 0.166(3) 1 d DG U P A 2
C2_4 C 0.6171(16) 1.007(2) 0.3445(12) 0.040(5) Uani 0.166(3) 1 d DG U P A 2
H2_4 H 0.587555 1.050242 0.319192 0.048 Uiso 0.166(3) 1 calc R U P A 2
C3_4 C 0.6430(19) 1.062(2) 0.3966(13) 0.041(5) Uani 0.166(3) 1 d DG U P A 2
H3_4 H 0.630774 1.142720 0.406153 0.049 Uiso 0.166(3) 1 calc R U P A 2
C4_4 C 0.687(2) 0.997(3) 0.4345(12) 0.041(5) Uani 0.166(3) 1 d DG U P A 2
C5_4 C 0.7053(18) 0.876(3) 0.4202(13) 0.041(5) Uani 0.166(3) 1 d DG U P A 2
H5_4 H 0.734857 0.832230 0.445524 0.049 Uiso 0.166(3) 1 calc R U P A 2
C6_4 C 0.6794(18) 0.821(2) 0.3681(13) 0.039(4) Uani 0.166(3) 1 d DG U P A 2
H6_4 H 0.691638 0.739750 0.358564 0.047 Uiso 0.166(3) 1 calc R U P A 2
C7_4 C 0.710(3) 1.053(4) 0.4919(18) 0.043(6) Uani 0.166(3) 1 d D U P A 2
H7A_4 H 0.695037 1.003452 0.525379 0.065 Uiso 0.166(3) 1 calc R U P A 2
H7B_4 H 0.690591 1.134622 0.495492 0.065 Uiso 0.166(3) 1 calc R U P A 2
H7C_4 H 0.759259 1.059072 0.492190 0.065 Uiso 0.166(3) 1 calc R U P A 2
C8_4 C 0.4719(16) 0.817(3) 0.315(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
H8A_4 H 0.475288 0.826640 0.358464 0.045 Uiso 0.166(3) 1 calc R U P A 2
H8AB_4 H 0.475924 0.898635 0.296597 0.045 Uiso 0.166(3) 1 calc R U P A 2
C9_4 C 0.4038(16) 0.763(3) 0.299(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
H9_4 H 0.398026 0.767011 0.254748 0.045 Uiso 0.166(3) 1 calc R U P A 2
C10_4 C 0.4075(18) 0.629(3) 0.317(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
C11_4 C 0.4654(16) 0.564(3) 0.327(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
C12_4 C 0.5368(18) 0.615(3) 0.323(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
H12A_4 H 0.556423 0.624871 0.363253 0.044 Uiso 0.166(3) 1 calc R U P A 2
H12B_4 H 0.566216 0.560567 0.299584 0.044 Uiso 0.166(3) 1 calc R U P A 2
C13_4 C 0.4453(18) 0.440(3) 0.344(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
C14_4 C 0.483(2) 0.337(3) 0.360(2) 0.038(5) Uani 0.166(3) 1 d D U P A 2
H14_4 H 0.531228 0.336537 0.358560 0.045 Uiso 0.166(3) 1 calc R U P A 2
C15_4 C 0.446(2) 0.235(4) 0.379(3) 0.038(5) Uani 0.166(3) 1 d D U P A 2
H15_4 H 0.468874 0.169357 0.396453 0.046 Uiso 0.166(3) 1 calc R U P A 2
C16_4 C 0.376(2) 0.228(4) 0.372(3) 0.038(5) Uani 0.166(3) 1 d D U P A 2
H16_4 H 0.354322 0.151540 0.372417 0.046 Uiso 0.166(3) 1 calc R U P A 2
C17_4 C 0.337(2) 0.337(3) 0.363(2) 0.039(5) Uani 0.166(3) 1 d D U P A 2
H17_4 H 0.289493 0.338898 0.369752 0.047 Uiso 0.166(3) 1 calc R U P A 2
C18_4 C 0.3733(18) 0.440(3) 0.345(2) 0.038(4) Uani 0.166(3) 1 d D U P A 2
C19_4 C 0.3472(15) 0.841(3) 0.3285(14) 0.038(4) Uani 0.166(3) 1 d D U P A 2
C20_4 C 0.3016(17) 0.910(3) 0.2962(15) 0.036(5) Uani 0.166(3) 1 d D U P A 2
H20_4 H 0.300138 0.914620 0.254065 0.044 Uiso 0.166(3) 1 calc R U P A 2
C21_4 C 0.2776(15) 0.940(3) 0.3917(13) 0.039(4) Uani 0.166(3) 1 d D U P A 2
C22_4 C 0.3346(19) 0.860(3) 0.3911(13) 0.039(4) Uani 0.166(3) 1 d D U P A 2
C23_4 C 0.362(2) 0.818(4) 0.4474(14) 0.040(5) Uani 0.166(3) 1 d D U P A 2
H23_4 H 0.400248 0.767114 0.447375 0.048 Uiso 0.166(3) 1 calc R U P A 2
C24_4 C 0.332(2) 0.850(4) 0.5021(16) 0.040(5) Uani 0.166(3) 1 d D U P A 2
H24_4 H 0.347963 0.818056 0.538623 0.048 Uiso 0.166(3) 1 calc R U P A 2
C25_4 C 0.277(2) 0.930(4) 0.5006(16) 0.040(5) Uani 0.166(3) 1 d D U P A 2
H25_4 H 0.257846 0.953217 0.537439 0.048 Uiso 0.166(3) 1 calc R U P A 2
C26_4 C 0.249(2) 0.978(4) 0.4490(14) 0.041(5) Uani 0.166(3) 1 d D U P A 2
C27_4 C 0.192(2) 1.066(4) 0.444(2) 0.041(5) Uani 0.166(3) 1 d D U P A 2
H27A_4 H 0.179037 1.093655 0.483267 0.061 Uiso 0.166(3) 1 calc R U P A 2
H27B_4 H 0.154116 1.026948 0.424089 0.061 Uiso 0.166(3) 1 calc R U P A 2
H27C_4 H 0.207094 1.135761 0.419877 0.061 Uiso 0.166(3) 1 calc R U P A 2
O1_4 O 0.5759(17) 0.892(3) 0.2226(13) 0.038(4) Uani 0.166(3) 1 d D U P A 2
O2_4 O 0.647(2) 0.718(4) 0.2493(15) 0.037(4) Uani 0.166(3) 1 d D U P A 2
S1_4 S 0.5978(7) 0.8045(12) 0.2678(6) 0.037(3) Uani 0.166(3) 1 d D U P A 2
N1_4 N 0.5289(15) 0.736(3) 0.293(2) 0.037(4) Uani 0.166(3) 1 d D U P A 2
N2_4 N 0.2597(18) 0.969(3) 0.3334(13) 0.039(5) Uani 0.166(3) 1 d D U P A 2
H2A_4 H 0.226979 1.018336 0.322787 0.047 Uiso 0.166(3) 1 calc R U P A 2
N3_4 N 0.3514(17) 0.554(3) 0.3230(18) 0.037(4) Uani 0.166(3) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C6_1 1.378(11) . ?
C1_1 C2_1 1.383(12) . ?
C1_1 S1_1 1.768(10) . ?
C2_1 C3_1 1.398(13) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.368(14) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.380(14) . ?
C4_1 C7_1 1.481(16) . ?
C5_1 C6_1 1.395(13) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?
C8_1 C9_1 1.503(14) . ?
C8_1 N1_1 1.511(12) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8AB_1 0.9700 . ?
C9_1 C10_1 1.495(15) . ?
C9_1 C19_1 1.527(14) . ?
C9_1 H9_1 0.9800 . ?
C10_1 C11_1 1.354(14) . ?
C10_1 N3_1 1.386(13) . ?
C11_1 C13_1 1.455(13) . ?
C11_1 C12_1 1.508(14) . ?
C12_1 N1_1 1.477(13) . ?
C12_1 H12A_1 0.9700 . ?
C12_1 H12B_1 0.9700 . ?
C13_1 C14_1 1.401(15) . ?
C13_1 C18_1 1.411(15) . ?
C14_1 C15_1 1.385(16) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.372(17) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.415(18) . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.380(15) . ?
C17_1 H17_1 0.9300 . ?
C18_1 N3_1 1.399(14) . ?
C19_1 C20_1 1.367(14) . ?
C19_1 C22_1 1.420(15) . ?
C20_1 N2_1 1.349(14) . ?
C20_1 H20_1 0.9300 . ?
C21_1 N2_1 1.362(13) . ?
C21_1 C22_1 1.414(14) . ?
C21_1 C26_1 1.439(15) . ?
C22_1 C23_1 1.423(15) . ?
C23_1 C24_1 1.385(16) . ?
C23_1 H23_1 0.9300 . ?
C24_1 C25_1 1.389(16) . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.373(16) . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.485(17) . ?
C27_1 H27A_1 0.9600 . ?
C27_1 H27B_1 0.9600 . ?
C27_1 H27C_1 0.9600 . ?
O1_1 S1_1 1.440(7) . ?
O2_1 S1_1 1.431(7) . ?
S1_1 N1_1 1.631(9) . ?
N2_1 H2A_1 0.8600 . ?
C1_2 C6_2 1.378(12) . ?
C1_2 C2_2 1.400(11) . ?
C1_2 S1_2 1.757(10) . ?
C2_2 C3_2 1.377(12) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.381(14) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.385(14) . ?
C4_2 C7_2 1.536(17) . ?
C5_2 C6_2 1.390(13) . ?
C5_2 H5_2 0.9300 . ?
C6_2 H6_2 0.9300 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7B_2 0.9600 . ?
C7_2 H7C_2 0.9600 . ?
C8_2 N1_2 1.458(13) . ?
C8_2 C9_2 1.499(14) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8AB_2 0.9700 . ?
C9_2 C16_2 1.374(14) . ?
C9_2 C10_2 1.418(13) . ?
C10_2 C11_2 1.386(14) . ?
C10_2 C15_2 1.415(15) . ?
C11_2 C12_2 1.369(15) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.420(17) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.345(18) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.396(15) . ?
C14_2 H14_2 0.9300 . ?
C15_2 N3_2 1.371(15) . ?
C16_2 N3_2 1.395(13) . ?
C16_2 C17_2 1.469(14) . ?
C17_2 C19_2 1.495(14) . ?
C17_2 C18_2 1.546(14) . ?
C17_2 H17_2 0.9800 . ?
C18_2 N1_2 1.469(13) . ?
C18_2 H18A_2 0.9700 . ?
C18_2 H18B_2 0.9700 . ?
C19_2 C27_2 1.332(14) . ?
C19_2 C20_2 1.453(15) . ?
C20_2 C21_2 1.393(15) . ?
C20_2 C26_2 1.412(14) . ?
C21_2 C22_2 1.383(16) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.427(16) . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.355(17) . ?
C23_2 H23_2 0.9300 . ?
C24_2 C26_2 1.366(16) . ?
C24_2 C25_2 1.527(16) . ?
C25_2 H25A_2 0.9600 . ?
C25_2 H25B_2 0.9600 . ?
C25_2 H25C_2 0.9600 . ?
C26_2 N2_2 1.382(14) . ?
C27_2 N2_2 1.385(14) . ?
C27_2 H27_2 0.9300 . ?
O1_2 S1_2 1.441(7) . ?
O2_2 S1_2 1.442(9) . ?
S1_2 N1_2 1.648(9) . ?
N2_2 H2A_2 0.8600 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 S1_3 1.79(2) . ?
C2_3 C3_3 1.3900 . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C7_3 1.56(3) . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
C7_3 H7A_3 0.9600 . ?
C7_3 H7B_3 0.9600 . ?
C7_3 H7C_3 0.9600 . ?
C8_3 N1_3 1.47(3) . ?
C8_3 C9_3 1.48(3) . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8AB_3 0.9700 . ?
C9_3 C16_3 1.38(3) . ?
C9_3 C10_3 1.42(3) . ?
C10_3 C11_3 1.37(3) . ?
C10_3 C15_3 1.41(3) . ?
C11_3 C12_3 1.38(3) . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.43(3) . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.34(3) . ?
C13_3 H13_3 0.9300 . ?
C14_3 C15_3 1.39(3) . ?
C14_3 H14_3 0.9300 . ?
C15_3 N3_3 1.37(3) . ?
C16_3 N3_3 1.38(3) . ?
C16_3 C17_3 1.47(3) . ?
C17_3 C19_3 1.48(3) . ?
C17_3 C18_3 1.56(3) . ?
C17_3 H17_3 0.9800 . ?
C18_3 N1_3 1.45(3) . ?
C18_3 H18A_3 0.9700 . ?
C18_3 H18B_3 0.9700 . ?
C19_3 C27_3 1.33(3) . ?
C19_3 C20_3 1.45(3) . ?
C20_3 C21_3 1.38(3) . ?
C20_3 C26_3 1.42(3) . ?
C21_3 C22_3 1.37(3) . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.42(3) . ?
C22_3 H22_3 0.9300 . ?
C23_3 C24_3 1.36(3) . ?
C23_3 H23_3 0.9300 . ?
C24_3 C26_3 1.35(3) . ?
C24_3 C25_3 1.52(3) . ?
C25_3 H25A_3 0.9600 . ?
C25_3 H25B_3 0.9600 . ?
C25_3 H25C_3 0.9600 . ?
C26_3 N2_3 1.37(3) . ?
C27_3 N2_3 1.36(3) . ?
C27_3 H27_3 0.9300 . ?
O1_3 S1_3 1.41(2) . ?
O2_3 S1_3 1.43(2) . ?
S1_3 N1_3 1.66(2) . ?
N2_3 H2A_3 0.8600 . ?
C1_4 C2_4 1.3900 . ?
C1_4 C6_4 1.3900 . ?
C1_4 S1_4 1.790(19) . ?
C2_4 C3_4 1.3900 . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.3900 . ?
C4_4 C7_4 1.48(3) . ?
C5_4 C6_4 1.3900 . ?
C5_4 H5_4 0.9300 . ?
C6_4 H6_4 0.9300 . ?
C7_4 H7A_4 0.9600 . ?
C7_4 H7B_4 0.9600 . ?
C7_4 H7C_4 0.9600 . ?
C8_4 C9_4 1.49(3) . ?
C8_4 N1_4 1.50(3) . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8AB_4 0.9700 . ?
C9_4 C10_4 1.50(3) . ?
C9_4 C19_4 1.53(3) . ?
C9_4 H9_4 0.9800 . ?
C10_4 C11_4 1.35(3) . ?
C10_4 N3_4 1.37(3) . ?
C11_4 C13_4 1.44(3) . ?
C11_4 C12_4 1.50(3) . ?
C12_4 N1_4 1.49(3) . ?
C12_4 H12A_4 0.9700 . ?
C12_4 H12B_4 0.9700 . ?
C13_4 C14_4 1.39(3) . ?
C13_4 C18_4 1.40(3) . ?
C14_4 C15_4 1.39(3) . ?
C14_4 H14_4 0.9300 . ?
C15_4 C16_4 1.37(3) . ?
C15_4 H15_4 0.9300 . ?
C16_4 C17_4 1.41(3) . ?
C16_4 H16_4 0.9300 . ?
C17_4 C18_4 1.38(3) . ?
C17_4 H17_4 0.9300 . ?
C18_4 N3_4 1.39(3) . ?
C19_4 C20_4 1.36(3) . ?
C19_4 C22_4 1.42(3) . ?
C20_4 N2_4 1.32(3) . ?
C20_4 H20_4 0.9300 . ?
C21_4 N2_4 1.37(3) . ?
C21_4 C22_4 1.41(3) . ?
C21_4 C26_4 1.44(3) . ?
C22_4 C23_4 1.42(3) . ?
C23_4 C24_4 1.38(3) . ?
C23_4 H23_4 0.9300 . ?
C24_4 C25_4 1.37(3) . ?
C24_4 H24_4 0.9300 . ?
C25_4 C26_4 1.36(3) . ?
C25_4 H25_4 0.9300 . ?
C26_4 C27_4 1.47(3) . ?
C27_4 H27A_4 0.9600 . ?
C27_4 H27B_4 0.9600 . ?
C27_4 H27C_4 0.9600 . ?
O1_4 S1_4 1.44(2) . ?
O2_4 S1_4 1.40(2) . ?
S1_4 N1_4 1.62(2) . ?
N2_4 H2A_4 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6_1 C1_1 C2_1 120.5(9) . . ?
C6_1 C1_1 S1_1 121.2(7) . . ?
C2_1 C1_1 S1_1 118.3(7) . . ?
C1_1 C2_1 C3_1 118.7(9) . . ?
C1_1 C2_1 H2_1 120.7 . . ?
C3_1 C2_1 H2_1 120.7 . . ?
C4_1 C3_1 C2_1 121.8(10) . . ?
C4_1 C3_1 H3_1 119.1 . . ?
C2_1 C3_1 H3_1 119.1 . . ?
C3_1 C4_1 C5_1 118.7(10) . . ?
C3_1 C4_1 C7_1 120.0(11) . . ?
C5_1 C4_1 C7_1 121.4(11) . . ?
C4_1 C5_1 C6_1 120.9(10) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C1_1 C6_1 C5_1 119.4(9) . . ?
C1_1 C6_1 H6_1 120.3 . . ?
C5_1 C6_1 H6_1 120.3 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C9_1 C8_1 N1_1 109.6(9) . . ?
C9_1 C8_1 H8A_1 109.7 . . ?
N1_1 C8_1 H8A_1 109.7 . . ?
C9_1 C8_1 H8AB_1 109.8 . . ?
N1_1 C8_1 H8AB_1 109.8 . . ?
H8A_1 C8_1 H8AB_1 108.2 . . ?
C10_1 C9_1 C8_1 105.7(9) . . ?
C10_1 C9_1 C19_1 115.6(9) . . ?
C8_1 C9_1 C19_1 110.2(9) . . ?
C10_1 C9_1 H9_1 108.4 . . ?
C8_1 C9_1 H9_1 108.4 . . ?
C19_1 C9_1 H9_1 108.4 . . ?
C11_1 C10_1 N3_1 110.5(9) . . ?
C11_1 C10_1 C9_1 126.2(10) . . ?
N3_1 C10_1 C9_1 123.2(9) . . ?
C10_1 C11_1 C13_1 107.2(9) . . ?
C10_1 C11_1 C12_1 123.6(9) . . ?
C13_1 C11_1 C12_1 129.2(9) . . ?
N1_1 C12_1 C11_1 105.8(8) . . ?
N1_1 C12_1 H12A_1 110.6 . . ?
C11_1 C12_1 H12A_1 110.6 . . ?
N1_1 C12_1 H12B_1 110.6 . . ?
C11_1 C12_1 H12B_1 110.6 . . ?
H12A_1 C12_1 H12B_1 108.7 . . ?
C14_1 C13_1 C18_1 120.4(10) . . ?
C14_1 C13_1 C11_1 133.2(10) . . ?
C18_1 C13_1 C11_1 106.4(9) . . ?
C15_1 C14_1 C13_1 117.3(11) . . ?
C15_1 C14_1 H14_1 121.4 . . ?
C13_1 C14_1 H14_1 121.4 . . ?
C16_1 C15_1 C14_1 122.7(13) . . ?
C16_1 C15_1 H15_1 118.7 . . ?
C14_1 C15_1 H15_1 118.7 . . ?
C15_1 C16_1 C17_1 120.5(12) . . ?
C15_1 C16_1 H16_1 119.8 . . ?
C17_1 C16_1 H16_1 119.8 . . ?
C18_1 C17_1 C16_1 117.6(12) . . ?
C18_1 C17_1 H17_1 121.2 . . ?
C16_1 C17_1 H17_1 121.2 . . ?
C17_1 C18_1 N3_1 130.8(11) . . ?
C17_1 C18_1 C13_1 121.4(11) . . ?
N3_1 C18_1 C13_1 107.8(9) . . ?
C20_1 C19_1 C22_1 107.5(10) . . ?
C20_1 C19_1 C9_1 123.7(11) . . ?
C22_1 C19_1 C9_1 128.8(10) . . ?
N2_1 C20_1 C19_1 109.0(10) . . ?
N2_1 C20_1 H20_1 125.5 . . ?
C19_1 C20_1 H20_1 125.5 . . ?
N2_1 C21_1 C22_1 107.1(9) . . ?
N2_1 C21_1 C26_1 130.2(10) . . ?
C22_1 C21_1 C26_1 122.6(10) . . ?
C21_1 C22_1 C19_1 106.1(9) . . ?
C21_1 C22_1 C23_1 118.1(10) . . ?
C19_1 C22_1 C23_1 135.7(10) . . ?
C24_1 C23_1 C22_1 119.2(10) . . ?
C24_1 C23_1 H23_1 120.4 . . ?
C22_1 C23_1 H23_1 120.4 . . ?
C23_1 C24_1 C25_1 120.8(11) . . ?
C23_1 C24_1 H24_1 119.6 . . ?
C25_1 C24_1 H24_1 119.6 . . ?
C26_1 C25_1 C24_1 123.6(11) . . ?
C26_1 C25_1 H25_1 118.2 . . ?
C24_1 C25_1 H25_1 118.2 . . ?
C25_1 C26_1 C21_1 115.6(10) . . ?
C25_1 C26_1 C27_1 128.0(12) . . ?
C21_1 C26_1 C27_1 116.4(11) . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
C26_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
O2_1 S1_1 O1_1 119.6(5) . . ?
O2_1 S1_1 N1_1 106.3(5) . . ?
O1_1 S1_1 N1_1 106.0(5) . . ?
O2_1 S1_1 C1_1 108.0(4) . . ?
O1_1 S1_1 C1_1 107.5(4) . . ?
N1_1 S1_1 C1_1 109.2(5) . . ?
C12_1 N1_1 C8_1 113.3(9) . . ?
C12_1 N1_1 S1_1 116.3(7) . . ?
C8_1 N1_1 S1_1 117.1(7) . . ?
C20_1 N2_1 C21_1 110.2(9) . . ?
C20_1 N2_1 H2A_1 124.9 . . ?
C21_1 N2_1 H2A_1 124.9 . . ?
C10_1 N3_1 C18_1 108.1(9) . . ?
C6_2 C1_2 C2_2 120.3(8) . . ?
C6_2 C1_2 S1_2 120.7(7) . . ?
C2_2 C1_2 S1_2 118.9(7) . . ?
C3_2 C2_2 C1_2 118.6(9) . . ?
C3_2 C2_2 H2_2 120.7 . . ?
C1_2 C2_2 H2_2 120.7 . . ?
C2_2 C3_2 C4_2 122.1(10) . . ?
C2_2 C3_2 H3_2 118.9 . . ?
C4_2 C3_2 H3_2 118.9 . . ?
C3_2 C4_2 C5_2 118.2(10) . . ?
C3_2 C4_2 C7_2 120.0(11) . . ?
C5_2 C4_2 C7_2 121.7(11) . . ?
C4_2 C5_2 C6_2 121.1(10) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C1_2 C6_2 C5_2 119.5(9) . . ?
C1_2 C6_2 H6_2 120.2 . . ?
C5_2 C6_2 H6_2 120.2 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
N1_2 C8_2 C9_2 109.3(8) . . ?
N1_2 C8_2 H8A_2 109.8 . . ?
C9_2 C8_2 H8A_2 109.8 . . ?
N1_2 C8_2 H8AB_2 109.8 . . ?
C9_2 C8_2 H8AB_2 109.8 . . ?
H8A_2 C8_2 H8AB_2 108.3 . . ?
C16_2 C9_2 C10_2 108.7(9) . . ?
C16_2 C9_2 C8_2 121.3(9) . . ?
C10_2 C9_2 C8_2 130.0(9) . . ?
C11_2 C10_2 C15_2 118.7(10) . . ?
C11_2 C10_2 C9_2 135.8(11) . . ?
C15_2 C10_2 C9_2 105.5(9) . . ?
C12_2 C11_2 C10_2 120.1(12) . . ?
C12_2 C11_2 H11_2 119.9 . . ?
C10_2 C11_2 H11_2 119.9 . . ?
C11_2 C12_2 C13_2 119.6(12) . . ?
C11_2 C12_2 H12_2 120.2 . . ?
C13_2 C12_2 H12_2 120.2 . . ?
C14_2 C13_2 C12_2 121.9(12) . . ?
C14_2 C13_2 H13_2 119.1 . . ?
C12_2 C13_2 H13_2 119.1 . . ?
C13_2 C14_2 C15_2 118.0(12) . . ?
C13_2 C14_2 H14_2 121.0 . . ?
C15_2 C14_2 H14_2 121.0 . . ?
N3_2 C15_2 C14_2 129.2(11) . . ?
N3_2 C15_2 C10_2 109.3(10) . . ?
C14_2 C15_2 C10_2 121.5(11) . . ?
C9_2 C16_2 N3_2 108.5(9) . . ?
C9_2 C16_2 C17_2 125.6(10) . . ?
N3_2 C16_2 C17_2 125.9(10) . . ?
C16_2 C17_2 C19_2 115.3(9) . . ?
C16_2 C17_2 C18_2 108.3(9) . . ?
C19_2 C17_2 C18_2 112.0(9) . . ?
C16_2 C17_2 H17_2 107.0 . . ?
C19_2 C17_2 H17_2 107.0 . . ?
C18_2 C17_2 H17_2 107.0 . . ?
N1_2 C18_2 C17_2 108.7(9) . . ?
N1_2 C18_2 H18A_2 109.9 . . ?
C17_2 C18_2 H18A_2 109.9 . . ?
N1_2 C18_2 H18B_2 109.9 . . ?
C17_2 C18_2 H18B_2 109.9 . . ?
H18A_2 C18_2 H18B_2 108.3 . . ?
C27_2 C19_2 C20_2 105.5(10) . . ?
C27_2 C19_2 C17_2 125.7(11) . . ?
C20_2 C19_2 C17_2 128.7(10) . . ?
C21_2 C20_2 C26_2 118.7(10) . . ?
C21_2 C20_2 C19_2 133.7(10) . . ?
C26_2 C20_2 C19_2 107.5(9) . . ?
C22_2 C21_2 C20_2 116.7(10) . . ?
C22_2 C21_2 H21_2 121.7 . . ?
C20_2 C21_2 H21_2 121.7 . . ?
C21_2 C22_2 C23_2 123.0(11) . . ?
C21_2 C22_2 H22_2 118.5 . . ?
C23_2 C22_2 H22_2 118.5 . . ?
C24_2 C23_2 C22_2 119.9(11) . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C23_2 C24_2 C26_2 117.2(11) . . ?
C23_2 C24_2 C25_2 119.9(12) . . ?
C26_2 C24_2 C25_2 122.9(12) . . ?
C24_2 C25_2 H25A_2 109.5 . . ?
C24_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C24_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C24_2 C26_2 N2_2 128.4(10) . . ?
C24_2 C26_2 C20_2 124.5(11) . . ?
N2_2 C26_2 C20_2 107.1(9) . . ?
C19_2 C27_2 N2_2 112.3(10) . . ?
C19_2 C27_2 H27_2 123.9 . . ?
N2_2 C27_2 H27_2 123.9 . . ?
O1_2 S1_2 O2_2 119.4(5) . . ?
O1_2 S1_2 N1_2 106.7(5) . . ?
O2_2 S1_2 N1_2 107.1(5) . . ?
O1_2 S1_2 C1_2 107.1(4) . . ?
O2_2 S1_2 C1_2 108.3(5) . . ?
N1_2 S1_2 C1_2 107.8(5) . . ?
C8_2 N1_2 C18_2 114.5(9) . . ?
C8_2 N1_2 S1_2 117.4(7) . . ?
C18_2 N1_2 S1_2 114.4(7) . . ?
C26_2 N2_2 C27_2 107.7(9) . . ?
C26_2 N2_2 H2A_2 126.2 . . ?
C27_2 N2_2 H2A_2 126.2 . . ?
C15_2 N3_2 C16_2 108.0(10) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 S1_3 120.4(16) . . ?
C6_3 C1_3 S1_3 119.5(16) . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 C7_3 118(3) . . ?
C3_3 C4_3 C7_3 122(3) . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N1_3 C8_3 C9_3 109(3) . . ?
N1_3 C8_3 H8A_3 109.9 . . ?
C9_3 C8_3 H8A_3 109.9 . . ?
N1_3 C8_3 H8AB_3 109.9 . . ?
C9_3 C8_3 H8AB_3 109.9 . . ?
H8A_3 C8_3 H8AB_3 108.3 . . ?
C16_3 C9_3 C10_3 109(2) . . ?
C16_3 C9_3 C8_3 123(3) . . ?
C10_3 C9_3 C8_3 128(3) . . ?
C11_3 C10_3 C15_3 116(3) . . ?
C11_3 C10_3 C9_3 139(3) . . ?
C15_3 C10_3 C9_3 105(2) . . ?
C10_3 C11_3 C12_3 122(3) . . ?
C10_3 C11_3 H11_3 119.1 . . ?
C12_3 C11_3 H11_3 119.1 . . ?
C11_3 C12_3 C13_3 115(4) . . ?
C11_3 C12_3 H12_3 122.4 . . ?
C13_3 C12_3 H12_3 122.4 . . ?
C14_3 C13_3 C12_3 119(4) . . ?
C14_3 C13_3 H13_3 120.4 . . ?
C12_3 C13_3 H13_3 120.4 . . ?
C13_3 C14_3 C15_3 119(3) . . ?
C13_3 C14_3 H14_3 120.6 . . ?
C15_3 C14_3 H14_3 120.6 . . ?
N3_3 C15_3 C14_3 129(3) . . ?
N3_3 C15_3 C10_3 109(2) . . ?
C14_3 C15_3 C10_3 122(3) . . ?
C9_3 C16_3 N3_3 107(2) . . ?
C9_3 C16_3 C17_3 123(3) . . ?
N3_3 C16_3 C17_3 130(3) . . ?
C16_3 C17_3 C19_3 115(3) . . ?
C16_3 C17_3 C18_3 111(3) . . ?
C19_3 C17_3 C18_3 112(3) . . ?
C16_3 C17_3 H17_3 106.2 . . ?
C19_3 C17_3 H17_3 106.2 . . ?
C18_3 C17_3 H17_3 106.2 . . ?
N1_3 C18_3 C17_3 109(3) . . ?
N1_3 C18_3 H18A_3 109.8 . . ?
C17_3 C18_3 H18A_3 109.8 . . ?
N1_3 C18_3 H18B_3 109.8 . . ?
C17_3 C18_3 H18B_3 109.8 . . ?
H18A_3 C18_3 H18B_3 108.3 . . ?
C27_3 C19_3 C20_3 102(3) . . ?
C27_3 C19_3 C17_3 129(3) . . ?
C20_3 C19_3 C17_3 129(3) . . ?
C21_3 C20_3 C26_3 116(3) . . ?
C21_3 C20_3 C19_3 133(3) . . ?
C26_3 C20_3 C19_3 110(2) . . ?
C22_3 C21_3 C20_3 119(3) . . ?
C22_3 C21_3 H21_3 120.6 . . ?
C20_3 C21_3 H21_3 120.6 . . ?
C21_3 C22_3 C23_3 123(4) . . ?
C21_3 C22_3 H22_3 118.5 . . ?
C23_3 C22_3 H22_3 118.5 . . ?
C24_3 C23_3 C22_3 119(3) . . ?
C24_3 C23_3 H23_3 120.6 . . ?
C22_3 C23_3 H23_3 120.6 . . ?
C26_3 C24_3 C23_3 117(3) . . ?
C26_3 C24_3 C25_3 128(4) . . ?
C23_3 C24_3 C25_3 114(3) . . ?
C24_3 C25_3 H25A_3 109.5 . . ?
C24_3 C25_3 H25B_3 109.5 . . ?
H25A_3 C25_3 H25B_3 109.5 . . ?
C24_3 C25_3 H25C_3 109.5 . . ?
H25A_3 C25_3 H25C_3 109.5 . . ?
H25B_3 C25_3 H25C_3 109.5 . . ?
C24_3 C26_3 N2_3 130(3) . . ?
C24_3 C26_3 C20_3 125(3) . . ?
N2_3 C26_3 C20_3 104(2) . . ?
C19_3 C27_3 N2_3 114(3) . . ?
C19_3 C27_3 H27_3 122.8 . . ?
N2_3 C27_3 H27_3 122.8 . . ?
O1_3 S1_3 O2_3 119(2) . . ?
O1_3 S1_3 N1_3 111.5(19) . . ?
O2_3 S1_3 N1_3 104(2) . . ?
O1_3 S1_3 C1_3 110(2) . . ?
O2_3 S1_3 C1_3 106.8(19) . . ?
N1_3 S1_3 C1_3 104(2) . . ?
C18_3 N1_3 C8_3 112(3) . . ?
C18_3 N1_3 S1_3 116(3) . . ?
C8_3 N1_3 S1_3 120(2) . . ?
C27_3 N2_3 C26_3 109(3) . . ?
C27_3 N2_3 H2A_3 125.4 . . ?
C26_3 N2_3 H2A_3 125.4 . . ?
C15_3 N3_3 C16_3 109(3) . . ?
C2_4 C1_4 C6_4 120.0 . . ?
C2_4 C1_4 S1_4 122.2(15) . . ?
C6_4 C1_4 S1_4 117.6(15) . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C5_4 C4_4 C7_4 121(2) . . ?
C3_4 C4_4 C7_4 119(2) . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C1_4 C6_4 H6_4 120.0 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C9_4 C8_4 N1_4 110(3) . . ?
C9_4 C8_4 H8A_4 109.6 . . ?
N1_4 C8_4 H8A_4 109.6 . . ?
C9_4 C8_4 H8AB_4 109.6 . . ?
N1_4 C8_4 H8AB_4 109.6 . . ?
H8A_4 C8_4 H8AB_4 108.1 . . ?
C8_4 C9_4 C10_4 106(3) . . ?
C8_4 C9_4 C19_4 109(3) . . ?
C10_4 C9_4 C19_4 117(3) . . ?
C8_4 C9_4 H9_4 108.3 . . ?
C10_4 C9_4 H9_4 108.3 . . ?
C19_4 C9_4 H9_4 108.3 . . ?
C11_4 C10_4 N3_4 110(2) . . ?
C11_4 C10_4 C9_4 126(3) . . ?
N3_4 C10_4 C9_4 124(3) . . ?
C10_4 C11_4 C13_4 107(2) . . ?
C10_4 C11_4 C12_4 125(3) . . ?
C13_4 C11_4 C12_4 127(3) . . ?
N1_4 C12_4 C11_4 105(2) . . ?
N1_4 C12_4 H12A_4 110.8 . . ?
C11_4 C12_4 H12A_4 110.8 . . ?
N1_4 C12_4 H12B_4 110.8 . . ?
C11_4 C12_4 H12B_4 110.8 . . ?
H12A_4 C12_4 H12B_4 108.9 . . ?
C14_4 C13_4 C18_4 122(3) . . ?
C14_4 C13_4 C11_4 132(3) . . ?
C18_4 C13_4 C11_4 106(2) . . ?
C15_4 C14_4 C13_4 116(3) . . ?
C15_4 C14_4 H14_4 122.1 . . ?
C13_4 C14_4 H14_4 122.1 . . ?
C16_4 C15_4 C14_4 122(4) . . ?
C16_4 C15_4 H15_4 118.8 . . ?
C14_4 C15_4 H15_4 118.8 . . ?
C15_4 C16_4 C17_4 120(4) . . ?
C15_4 C16_4 H16_4 119.9 . . ?
C17_4 C16_4 H16_4 119.9 . . ?
C18_4 C17_4 C16_4 115(3) . . ?
C18_4 C17_4 H17_4 122.3 . . ?
C16_4 C17_4 H17_4 122.3 . . ?
C17_4 C18_4 N3_4 131(3) . . ?
C17_4 C18_4 C13_4 122(3) . . ?
N3_4 C18_4 C13_4 107(2) . . ?
C20_4 C19_4 C22_4 108(2) . . ?
C20_4 C19_4 C9_4 123(3) . . ?
C22_4 C19_4 C9_4 128(3) . . ?
N2_4 C20_4 C19_4 110(3) . . ?
N2_4 C20_4 H20_4 124.9 . . ?
C19_4 C20_4 H20_4 124.9 . . ?
N2_4 C21_4 C22_4 110(2) . . ?
N2_4 C21_4 C26_4 131(3) . . ?
C22_4 C21_4 C26_4 119(3) . . ?
C21_4 C22_4 C19_4 104(2) . . ?
C21_4 C22_4 C23_4 119(3) . . ?
C19_4 C22_4 C23_4 138(3) . . ?
C24_4 C23_4 C22_4 122(3) . . ?
C24_4 C23_4 H23_4 119.1 . . ?
C22_4 C23_4 H23_4 119.1 . . ?
C25_4 C24_4 C23_4 118(3) . . ?
C25_4 C24_4 H24_4 121.2 . . ?
C23_4 C24_4 H24_4 121.2 . . ?
C26_4 C25_4 C24_4 125(3) . . ?
C26_4 C25_4 H25_4 117.7 . . ?
C24_4 C25_4 H25_4 117.7 . . ?
C25_4 C26_4 C21_4 118(3) . . ?
C25_4 C26_4 C27_4 128(3) . . ?
C21_4 C26_4 C27_4 114(3) . . ?
C26_4 C27_4 H27A_4 109.5 . . ?
C26_4 C27_4 H27B_4 109.5 . . ?
H27A_4 C27_4 H27B_4 109.5 . . ?
C26_4 C27_4 H27C_4 109.5 . . ?
H27A_4 C27_4 H27C_4 109.5 . . ?
H27B_4 C27_4 H27C_4 109.5 . . ?
O2_4 S1_4 O1_4 116(2) . . ?
O2_4 S1_4 N1_4 111(2) . . ?
O1_4 S1_4 N1_4 107(2) . . ?
O2_4 S1_4 C1_4 106.0(19) . . ?
O1_4 S1_4 C1_4 109.2(17) . . ?
N1_4 S1_4 C1_4 107(2) . . ?
C12_4 N1_4 C8_4 116(3) . . ?
C12_4 N1_4 S1_4 118(2) . . ?
C8_4 N1_4 S1_4 117(3) . . ?
C20_4 N2_4 C21_4 108(3) . . ?
C20_4 N2_4 H2A_4 126.0 . . ?
C21_4 N2_4 H2A_4 126.0 . . ?
C10_4 N3_4 C18_4 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6_1 C1_1 C2_1 C3_1 -0.5(15) . . . . ?
S1_1 C1_1 C2_1 C3_1 177.6(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(17) . . . . ?
C2_1 C3_1 C4_1 C7_1 -179.2(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 2.3(17) . . . . ?
C7_1 C4_1 C5_1 C6_1 -179.5(12) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.8(15) . . . . ?
S1_1 C1_1 C6_1 C5_1 -176.3(8) . . . . ?
C4_1 C5_1 C6_1 C1_1 -2.7(16) . . . . ?
N1_1 C8_1 C9_1 C10_1 -49.6(12) . . . . ?
N1_1 C8_1 C9_1 C19_1 -175.1(9) . . . . ?
C8_1 C9_1 C10_1 C11_1 18.4(16) . . . . ?
C19_1 C9_1 C10_1 C11_1 140.6(12) . . . . ?
C8_1 C9_1 C10_1 N3_1 -164.2(10) . . . . ?
C19_1 C9_1 C10_1 N3_1 -42.1(16) . . . . ?
N3_1 C10_1 C11_1 C13_1 0.6(13) . . . . ?
C9_1 C10_1 C11_1 C13_1 178.2(11) . . . . ?
N3_1 C10_1 C11_1 C12_1 -178.7(10) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1(2) . . . . ?
C10_1 C11_1 C12_1 N1_1 15.5(16) . . . . ?
C13_1 C11_1 C12_1 N1_1 -163.6(11) . . . . ?
C10_1 C11_1 C13_1 C14_1 -179.2(13) . . . . ?
C12_1 C11_1 C13_1 C14_1 0(2) . . . . ?
C10_1 C11_1 C13_1 C18_1 0.5(14) . . . . ?
C12_1 C11_1 C13_1 C18_1 179.7(12) . . . . ?
C18_1 C13_1 C14_1 C15_1 3.0(18) . . . . ?
C11_1 C13_1 C14_1 C15_1 -177.3(13) . . . . ?
C13_1 C14_1 C15_1 C16_1 -5(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 3(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 0(2) . . . . ?
C16_1 C17_1 C18_1 N3_1 -179.5(12) . . . . ?
C16_1 C17_1 C18_1 C13_1 -1.4(19) . . . . ?
C14_1 C13_1 C18_1 C17_1 -0.1(19) . . . . ?
C11_1 C13_1 C18_1 C17_1 -179.9(11) . . . . ?
C14_1 C13_1 C18_1 N3_1 178.3(10) . . . . ?
C11_1 C13_1 C18_1 N3_1 -1.4(14) . . . . ?
C10_1 C9_1 C19_1 C20_1 127.3(12) . . . . ?
C8_1 C9_1 C19_1 C20_1 -113.0(12) . . . . ?
C10_1 C9_1 C19_1 C22_1 -53.7(16) . . . . ?
C8_1 C9_1 C19_1 C22_1 66.0(14) . . . . ?
C22_1 C19_1 C20_1 N2_1 -1.8(12) . . . . ?
C9_1 C19_1 C20_1 N2_1 177.3(9) . . . . ?
N2_1 C21_1 C22_1 C19_1 -0.3(11) . . . . ?
C26_1 C21_1 C22_1 C19_1 -176.8(10) . . . . ?
N2_1 C21_1 C22_1 C23_1 178.4(9) . . . . ?
C26_1 C21_1 C22_1 C23_1 1.8(15) . . . . ?
C20_1 C19_1 C22_1 C21_1 1.3(11) . . . . ?
C9_1 C19_1 C22_1 C21_1 -177.8(10) . . . . ?
C20_1 C19_1 C22_1 C23_1 -177.0(11) . . . . ?
C9_1 C19_1 C22_1 C23_1 4(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 -2.8(15) . . . . ?
C19_1 C22_1 C23_1 C24_1 175.4(12) . . . . ?
C22_1 C23_1 C24_1 C25_1 2.1(18) . . . . ?
C23_1 C24_1 C25_1 C26_1 0(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 -0.6(18) . . . . ?
C24_1 C25_1 C26_1 C27_1 179.1(13) . . . . ?
N2_1 C21_1 C26_1 C25_1 -175.8(11) . . . . ?
C22_1 C21_1 C26_1 C25_1 -0.1(16) . . . . ?
N2_1 C21_1 C26_1 C27_1 4.5(18) . . . . ?
C22_1 C21_1 C26_1 C27_1 -179.8(11) . . . . ?
C6_1 C1_1 S1_1 O2_1 -159.2(9) . . . . ?
C2_1 C1_1 S1_1 O2_1 22.6(10) . . . . ?
C6_1 C1_1 S1_1 O1_1 -29.0(10) . . . . ?
C2_1 C1_1 S1_1 O1_1 152.9(8) . . . . ?
C6_1 C1_1 S1_1 N1_1 85.6(9) . . . . ?
C2_1 C1_1 S1_1 N1_1 -92.5(9) . . . . ?
C11_1 C12_1 N1_1 C8_1 -49.4(12) . . . . ?
C11_1 C12_1 N1_1 S1_1 170.7(8) . . . . ?
C9_1 C8_1 N1_1 C12_1 72.3(12) . . . . ?
C9_1 C8_1 N1_1 S1_1 -148.1(9) . . . . ?
O2_1 S1_1 N1_1 C12_1 -37.3(10) . . . . ?
O1_1 S1_1 N1_1 C12_1 -165.5(8) . . . . ?
C1_1 S1_1 N1_1 C12_1 78.9(9) . . . . ?
O2_1 S1_1 N1_1 C8_1 -175.7(8) . . . . ?
O1_1 S1_1 N1_1 C8_1 56.1(10) . . . . ?
C1_1 S1_1 N1_1 C8_1 -59.5(10) . . . . ?
C19_1 C20_1 N2_1 C21_1 1.7(12) . . . . ?
C22_1 C21_1 N2_1 C20_1 -0.9(12) . . . . ?
C26_1 C21_1 N2_1 C20_1 175.4(11) . . . . ?
C11_1 C10_1 N3_1 C18_1 -1.5(13) . . . . ?
C9_1 C10_1 N3_1 C18_1 -179.2(11) . . . . ?
C17_1 C18_1 N3_1 C10_1 -179.9(13) . . . . ?
C13_1 C18_1 N3_1 C10_1 1.8(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.6(15) . . . . ?
S1_2 C1_2 C2_2 C3_2 176.7(9) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.3(17) . . . . ?
C2_2 C3_2 C4_2 C5_2 3.2(19) . . . . ?
C2_2 C3_2 C4_2 C7_2 -179.7(13) . . . . ?
C3_2 C4_2 C5_2 C6_2 -3(2) . . . . ?
C7_2 C4_2 C5_2 C6_2 -179.6(14) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(16) . . . . ?
S1_2 C1_2 C6_2 C5_2 -176.1(10) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(18) . . . . ?
N1_2 C8_2 C9_2 C16_2 14.5(15) . . . . ?
N1_2 C8_2 C9_2 C10_2 -163.0(11) . . . . ?
C16_2 C9_2 C10_2 C11_2 -179.1(14) . . . . ?
C8_2 C9_2 C10_2 C11_2 -1(2) . . . . ?
C16_2 C9_2 C10_2 C15_2 1.2(14) . . . . ?
C8_2 C9_2 C10_2 C15_2 179.0(12) . . . . ?
C15_2 C10_2 C11_2 C12_2 -2(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 178.6(14) . . . . ?
C10_2 C11_2 C12_2 C13_2 5(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -5(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 2(2) . . . . ?
C13_2 C14_2 C15_2 N3_2 -179.3(14) . . . . ?
C13_2 C14_2 C15_2 C10_2 1(2) . . . . ?
C11_2 C10_2 C15_2 N3_2 179.0(11) . . . . ?
C9_2 C10_2 C15_2 N3_2 -1.3(14) . . . . ?
C11_2 C10_2 C15_2 C14_2 -1(2) . . . . ?
C9_2 C10_2 C15_2 C14_2 178.8(11) . . . . ?
C10_2 C9_2 C16_2 N3_2 -0.8(13) . . . . ?
C8_2 C9_2 C16_2 N3_2 -178.7(10) . . . . ?
C10_2 C9_2 C16_2 C17_2 177.3(11) . . . . ?
C8_2 C9_2 C16_2 C17_2 -0.7(19) . . . . ?
C9_2 C16_2 C17_2 C19_2 143.6(12) . . . . ?
N3_2 C16_2 C17_2 C19_2 -38.7(16) . . . . ?
C9_2 C16_2 C17_2 C18_2 17.3(17) . . . . ?
N3_2 C16_2 C17_2 C18_2 -164.9(11) . . . . ?
C16_2 C17_2 C18_2 N1_2 -47.4(13) . . . . ?
C19_2 C17_2 C18_2 N1_2 -175.5(10) . . . . ?
C16_2 C17_2 C19_2 C27_2 127.7(11) . . . . ?
C18_2 C17_2 C19_2 C27_2 -108.0(12) . . . . ?
C16_2 C17_2 C19_2 C20_2 -55.3(15) . . . . ?
C18_2 C17_2 C19_2 C20_2 69.0(14) . . . . ?
C27_2 C19_2 C20_2 C21_2 -176.4(11) . . . . ?
C17_2 C19_2 C20_2 C21_2 6.1(18) . . . . ?
C27_2 C19_2 C20_2 C26_2 0.3(11) . . . . ?
C17_2 C19_2 C20_2 C26_2 -177.2(9) . . . . ?
C26_2 C20_2 C21_2 C22_2 2.2(14) . . . . ?
C19_2 C20_2 C21_2 C22_2 178.7(11) . . . . ?
C20_2 C21_2 C22_2 C23_2 -0.2(16) . . . . ?
C21_2 C22_2 C23_2 C24_2 -1.4(18) . . . . ?
C22_2 C23_2 C24_2 C26_2 0.8(17) . . . . ?
C22_2 C23_2 C24_2 C25_2 -179.3(11) . . . . ?
C23_2 C24_2 C26_2 N2_2 -178.3(11) . . . . ?
C25_2 C24_2 C26_2 N2_2 1.9(18) . . . . ?
C23_2 C24_2 C26_2 C20_2 1.3(17) . . . . ?
C25_2 C24_2 C26_2 C20_2 -178.6(11) . . . . ?
C21_2 C20_2 C26_2 C24_2 -2.9(16) . . . . ?
C19_2 C20_2 C26_2 C24_2 179.8(10) . . . . ?
C21_2 C20_2 C26_2 N2_2 176.7(9) . . . . ?
C19_2 C20_2 C26_2 N2_2 -0.6(11) . . . . ?
C20_2 C19_2 C27_2 N2_2 0.1(11) . . . . ?
C17_2 C19_2 C27_2 N2_2 177.7(9) . . . . ?
C6_2 C1_2 S1_2 O1_2 -29.0(10) . . . . ?
C2_2 C1_2 S1_2 O1_2 154.9(8) . . . . ?
C6_2 C1_2 S1_2 O2_2 -158.9(9) . . . . ?
C2_2 C1_2 S1_2 O2_2 25.0(10) . . . . ?
C6_2 C1_2 S1_2 N1_2 85.5(10) . . . . ?
C2_2 C1_2 S1_2 N1_2 -90.6(9) . . . . ?
C9_2 C8_2 N1_2 C18_2 -48.7(13) . . . . ?
C9_2 C8_2 N1_2 S1_2 172.9(8) . . . . ?
C17_2 C18_2 N1_2 C8_2 67.9(13) . . . . ?
C17_2 C18_2 N1_2 S1_2 -152.4(9) . . . . ?
O1_2 S1_2 N1_2 C8_2 -167.5(8) . . . . ?
O2_2 S1_2 N1_2 C8_2 -38.6(10) . . . . ?
C1_2 S1_2 N1_2 C8_2 77.7(9) . . . . ?
O1_2 S1_2 N1_2 C18_2 54.1(10) . . . . ?
O2_2 S1_2 N1_2 C18_2 -177.1(9) . . . . ?
C1_2 S1_2 N1_2 C18_2 -60.7(10) . . . . ?
C24_2 C26_2 N2_2 C27_2 -179.7(10) . . . . ?
C20_2 C26_2 N2_2 C27_2 0.6(11) . . . . ?
C19_2 C27_2 N2_2 C26_2 -0.5(12) . . . . ?
C14_2 C15_2 N3_2 C16_2 -179.2(13) . . . . ?
C10_2 C15_2 N3_2 C16_2 0.8(14) . . . . ?
C9_2 C16_2 N3_2 C15_2 0.0(13) . . . . ?
C17_2 C16_2 N3_2 C15_2 -178.1(12) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
S1_3 C1_3 C2_3 C3_3 -175(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C7_3 -178(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C7_3 C4_3 C5_3 C6_3 179(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
S1_3 C1_3 C6_3 C5_3 175(3) . . . . ?
N1_3 C8_3 C9_3 C16_3 -24(7) . . . . ?
N1_3 C8_3 C9_3 C10_3 161(5) . . . . ?
C16_3 C9_3 C10_3 C11_3 -175(6) . . . . ?
C8_3 C9_3 C10_3 C11_3 1(11) . . . . ?
C16_3 C9_3 C10_3 C15_3 2(7) . . . . ?
C8_3 C9_3 C10_3 C15_3 178(5) . . . . ?
C15_3 C10_3 C11_3 C12_3 12(8) . . . . ?
C9_3 C10_3 C11_3 C12_3 -172(7) . . . . ?
C10_3 C11_3 C12_3 C13_3 -29(8) . . . . ?
C11_3 C12_3 C13_3 C14_3 32(9) . . . . ?
C12_3 C13_3 C14_3 C15_3 -18(10) . . . . ?
C13_3 C14_3 C15_3 N3_3 -170(6) . . . . ?
C13_3 C14_3 C15_3 C10_3 0(9) . . . . ?
C11_3 C10_3 C15_3 N3_3 175(5) . . . . ?
C9_3 C10_3 C15_3 N3_3 -2(6) . . . . ?
C11_3 C10_3 C15_3 C14_3 3(8) . . . . ?
C9_3 C10_3 C15_3 C14_3 -174(5) . . . . ?
C10_3 C9_3 C16_3 N3_3 -1(7) . . . . ?
C8_3 C9_3 C16_3 N3_3 -177(5) . . . . ?
C10_3 C9_3 C16_3 C17_3 -179(5) . . . . ?
C8_3 C9_3 C16_3 C17_3 5(9) . . . . ?
C9_3 C16_3 C17_3 C19_3 -143(5) . . . . ?
N3_3 C16_3 C17_3 C19_3 39(8) . . . . ?
C9_3 C16_3 C17_3 C18_3 -15(7) . . . . ?
N3_3 C16_3 C17_3 C18_3 168(6) . . . . ?
C16_3 C17_3 C18_3 N1_3 44(5) . . . . ?
C19_3 C17_3 C18_3 N1_3 173(4) . . . . ?
C16_3 C17_3 C19_3 C27_3 -123(5) . . . . ?
C18_3 C17_3 C19_3 C27_3 109(5) . . . . ?
C16_3 C17_3 C19_3 C20_3 54(5) . . . . ?
C18_3 C17_3 C19_3 C20_3 -74(5) . . . . ?
C27_3 C19_3 C20_3 C21_3 179(3) . . . . ?
C17_3 C19_3 C20_3 C21_3 1(4) . . . . ?
C27_3 C19_3 C20_3 C26_3 1(4) . . . . ?
C17_3 C19_3 C20_3 C26_3 -177(4) . . . . ?
C26_3 C20_3 C21_3 C22_3 -4(4) . . . . ?
C19_3 C20_3 C21_3 C22_3 178(3) . . . . ?
C20_3 C21_3 C22_3 C23_3 4(7) . . . . ?
C21_3 C22_3 C23_3 C24_3 -5(8) . . . . ?
C22_3 C23_3 C24_3 C26_3 6(8) . . . . ?
C22_3 C23_3 C24_3 C25_3 178(5) . . . . ?
C23_3 C24_3 C26_3 N2_3 -177(6) . . . . ?
C25_3 C24_3 C26_3 N2_3 12(10) . . . . ?
C23_3 C24_3 C26_3 C20_3 -7(8) . . . . ?
C25_3 C24_3 C26_3 C20_3 -178(5) . . . . ?
C21_3 C20_3 C26_3 C24_3 6(6) . . . . ?
C19_3 C20_3 C26_3 C24_3 -176(5) . . . . ?
C21_3 C20_3 C26_3 N2_3 178(3) . . . . ?
C19_3 C20_3 C26_3 N2_3 -4(4) . . . . ?
C20_3 C19_3 C27_3 N2_3 2(5) . . . . ?
C17_3 C19_3 C27_3 N2_3 -180(4) . . . . ?
C2_3 C1_3 S1_3 O1_3 151(2) . . . . ?
C6_3 C1_3 S1_3 O1_3 -24(3) . . . . ?
C2_3 C1_3 S1_3 O2_3 20(3) . . . . ?
C6_3 C1_3 S1_3 O2_3 -155(2) . . . . ?
C2_3 C1_3 S1_3 N1_3 -89(2) . . . . ?
C6_3 C1_3 S1_3 N1_3 95(2) . . . . ?
C17_3 C18_3 N1_3 C8_3 -67(5) . . . . ?
C17_3 C18_3 N1_3 S1_3 150(4) . . . . ?
C9_3 C8_3 N1_3 C18_3 55(5) . . . . ?
C9_3 C8_3 N1_3 S1_3 -164(4) . . . . ?
O1_3 S1_3 N1_3 C18_3 -178(4) . . . . ?
O2_3 S1_3 N1_3 C18_3 -48(4) . . . . ?
C1_3 S1_3 N1_3 C18_3 64(4) . . . . ?
O1_3 S1_3 N1_3 C8_3 43(5) . . . . ?
O2_3 S1_3 N1_3 C8_3 172(4) . . . . ?
C1_3 S1_3 N1_3 C8_3 -76(4) . . . . ?
C19_3 C27_3 N2_3 C26_3 -5(6) . . . . ?
C24_3 C26_3 N2_3 C27_3 176(6) . . . . ?
C20_3 C26_3 N2_3 C27_3 5(5) . . . . ?
C14_3 C15_3 N3_3 C16_3 173(6) . . . . ?
C10_3 C15_3 N3_3 C16_3 2(7) . . . . ?
C9_3 C16_3 N3_3 C15_3 -1(7) . . . . ?
C17_3 C16_3 N3_3 C15_3 177(6) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.0 . . . . ?
S1_4 C1_4 C2_4 C3_4 174(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C5_4 0.0 . . . . ?
C2_4 C3_4 C4_4 C7_4 -175(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C7_4 C4_4 C5_4 C6_4 175(5) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 0.0 . . . . ?
S1_4 C1_4 C6_4 C5_4 -175(3) . . . . ?
N1_4 C8_4 C9_4 C10_4 47(4) . . . . ?
N1_4 C8_4 C9_4 C19_4 174(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 -19(6) . . . . ?
C19_4 C9_4 C10_4 C11_4 -140(5) . . . . ?
C8_4 C9_4 C10_4 N3_4 164(4) . . . . ?
C19_4 C9_4 C10_4 N3_4 43(6) . . . . ?
N3_4 C10_4 C11_4 C13_4 -3(5) . . . . ?
C9_4 C10_4 C11_4 C13_4 179(4) . . . . ?
N3_4 C10_4 C11_4 C12_4 179(4) . . . . ?
C9_4 C10_4 C11_4 C12_4 1(8) . . . . ?
C10_4 C11_4 C12_4 N1_4 -13(6) . . . . ?
C13_4 C11_4 C12_4 N1_4 169(4) . . . . ?
C10_4 C11_4 C13_4 C14_4 -178(5) . . . . ?
C12_4 C11_4 C13_4 C14_4 0(9) . . . . ?
C10_4 C11_4 C13_4 C18_4 -3(6) . . . . ?
C12_4 C11_4 C13_4 C18_4 176(5) . . . . ?
C18_4 C13_4 C14_4 C15_4 -1(8) . . . . ?
C11_4 C13_4 C14_4 C15_4 174(6) . . . . ?
C13_4 C14_4 C15_4 C16_4 11(9) . . . . ?
C14_4 C15_4 C16_4 C17_4 -20(10) . . . . ?
C15_4 C16_4 C17_4 C18_4 18(8) . . . . ?
C16_4 C17_4 C18_4 N3_4 168(5) . . . . ?
C16_4 C17_4 C18_4 C13_4 -9(7) . . . . ?
C14_4 C13_4 C18_4 C17_4 0(8) . . . . ?
C11_4 C13_4 C18_4 C17_4 -176(5) . . . . ?
C14_4 C13_4 C18_4 N3_4 -177(4) . . . . ?
C11_4 C13_4 C18_4 N3_4 7(5) . . . . ?
C8_4 C9_4 C19_4 C20_4 113(3) . . . . ?
C10_4 C9_4 C19_4 C20_4 -127(3) . . . . ?
C8_4 C9_4 C19_4 C22_4 -64(4) . . . . ?
C10_4 C9_4 C19_4 C22_4 56(4) . . . . ?
C22_4 C19_4 C20_4 N2_4 -2(3) . . . . ?
C9_4 C19_4 C20_4 N2_4 -179(3) . . . . ?
N2_4 C21_4 C22_4 C19_4 -2(3) . . . . ?
C26_4 C21_4 C22_4 C19_4 179(2) . . . . ?
N2_4 C21_4 C22_4 C23_4 180(3) . . . . ?
C26_4 C21_4 C22_4 C23_4 1(5) . . . . ?
C20_4 C19_4 C22_4 C21_4 2(3) . . . . ?
C9_4 C19_4 C22_4 C21_4 179(2) . . . . ?
C20_4 C19_4 C22_4 C23_4 179(4) . . . . ?
C9_4 C19_4 C22_4 C23_4 -4(6) . . . . ?
C21_4 C22_4 C23_4 C24_4 2(6) . . . . ?
C19_4 C22_4 C23_4 C24_4 -174(4) . . . . ?
C22_4 C23_4 C24_4 C25_4 -4(6) . . . . ?
C23_4 C24_4 C25_4 C26_4 2(6) . . . . ?
C24_4 C25_4 C26_4 C21_4 2(6) . . . . ?
C24_4 C25_4 C26_4 C27_4 -178(4) . . . . ?
N2_4 C21_4 C26_4 C25_4 178(3) . . . . ?
C22_4 C21_4 C26_4 C25_4 -3(5) . . . . ?
N2_4 C21_4 C26_4 C27_4 -2(5) . . . . ?
C22_4 C21_4 C26_4 C27_4 177(3) . . . . ?
C2_4 C1_4 S1_4 O2_4 153(3) . . . . ?
C6_4 C1_4 S1_4 O2_4 -33(3) . . . . ?
C2_4 C1_4 S1_4 O1_4 27(3) . . . . ?
C6_4 C1_4 S1_4 O1_4 -159(2) . . . . ?
C2_4 C1_4 S1_4 N1_4 -89(2) . . . . ?
C6_4 C1_4 S1_4 N1_4 86(2) . . . . ?
C11_4 C12_4 N1_4 C8_4 46(5) . . . . ?
C11_4 C12_4 N1_4 S1_4 -167(3) . . . . ?
C9_4 C8_4 N1_4 C12_4 -68(5) . . . . ?
C9_4 C8_4 N1_4 S1_4 144(3) . . . . ?
O2_4 S1_4 N1_4 C12_4 32(4) . . . . ?
O1_4 S1_4 N1_4 C12_4 160(4) . . . . ?
C1_4 S1_4 N1_4 C12_4 -83(4) . . . . ?
O2_4 S1_4 N1_4 C8_4 179(3) . . . . ?
O1_4 S1_4 N1_4 C8_4 -53(4) . . . . ?
C1_4 S1_4 N1_4 C8_4 64(4) . . . . ?
C19_4 C20_4 N2_4 C21_4 0(3) . . . . ?
C22_4 C21_4 N2_4 C20_4 1(4) . . . . ?
C26_4 C21_4 N2_4 C20_4 -180(2) . . . . ?
C11_4 C10_4 N3_4 C18_4 7(5) . . . . ?
C9_4 C10_4 N3_4 C18_4 -175(4) . . . . ?
C17_4 C18_4 N3_4 C10_4 174(5) . . . . ?
C13_4 C18_4 N3_4 C10_4 -9(5) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT089_FZU4007_0m          
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.74 Note  
RESPONSE: whole molecular disorder, doubling the parameters
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20180810ZH_ZY_FZU000606016_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1861915'
loop_
_audit_author_name
_audit_author_address
'Haijun Chen'
;Fuzhou University,
China
;
_audit_update_record             
;
2018-08-14 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 Cl2 N3 O2 S'
_chemical_formula_weight         486.40

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'
Cl Cl 0.1484 0.1585 '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/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                   11.0746(18)
_cell_length_b                   11.3733(17)
_cell_length_c                   17.772(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.848(5)
_cell_angle_gamma                90
_cell_volume                     2173.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4187
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.61

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.423
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            15045
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3832
_reflns_number_gt                2760
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0199P)²+13.8747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3832
_refine_ls_number_parameters     299
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9207(7) 1.1732(6) 0.2552(4) 0.0462(17) Uani 1 1 d . . . . .
H1A H 0.916533 1.218446 0.301431 0.069 Uiso 1 1 calc R U . . .
H1B H 0.894692 1.223048 0.209147 0.069 Uiso 1 1 calc R U . . .
H1C H 1.006300 1.146502 0.259692 0.069 Uiso 1 1 calc R U . . .
C2 C 0.8359(6) 1.0685(5) 0.2479(3) 0.0320(14) Uani 1 1 d . . . . .
C3 C 0.8790(6) 0.9590(5) 0.2772(3) 0.0320(14) Uani 1 1 d . . . . .
H3 H 0.964616 0.948979 0.301400 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7995(5) 0.8654(5) 0.2717(3) 0.0275(13) Uani 1 1 d . . . . .
H4 H 0.830364 0.790669 0.291294 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6748(5) 0.8795(5) 0.2378(3) 0.0231(12) Uani 1 1 d . . . . .
C6 C 0.6288(5) 0.9877(5) 0.2075(3) 0.0305(14) Uani 1 1 d . . . . .
H6 H 0.542831 0.997243 0.183890 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7099(6) 1.0808(5) 0.2121(3) 0.0321(14) Uani 1 1 d . . . . .
H7 H 0.679505 1.154652 0.190605 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4576(5) 0.8799(5) 0.3316(3) 0.0244(12) Uani 1 1 d . . . . .
H8A H 0.380982 0.880927 0.289255 0.029 Uiso 1 1 calc R U . . .
H8B H 0.505282 0.952479 0.327995 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4247(5) 0.8748(5) 0.4081(3) 0.0222(12) Uani 1 1 d . . . . .
C10 C 0.3287(5) 0.9362(5) 0.4342(3) 0.0225(12) Uani 1 1 d . . . . .
C11 C 0.2349(5) 1.0152(5) 0.4008(3) 0.0272(13) Uani 1 1 d . . . . .
H11 H 0.227515 1.042934 0.349433 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1529(6) 1.0525(5) 0.4434(3) 0.0327(14) Uani 1 1 d . . . . .
H12 H 0.087953 1.105414 0.420814 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1641(6) 1.0133(5) 0.5198(3) 0.0323(14) Uani 1 1 d . . . . .
H13 H 0.106067 1.039637 0.547722 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2575(6) 0.9374(5) 0.5548(3) 0.0308(14) Uani 1 1 d . . . . .
H14 H 0.265766 0.911975 0.606683 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3391(5) 0.8994(5) 0.5116(3) 0.0246(12) Uani 1 1 d . . . . .
C16 C 0.4840(5) 0.8047(5) 0.4667(3) 0.0279(13) Uani 1 1 d . . . . .
C17 C 0.5788(7) 0.7149(7) 0.4607(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.531607 0.640462 0.444626 0.060 Uiso 1 1 calc R U . A 1
C18 C 0.6345(6) 0.7499(6) 0.3924(3) 0.0337(15) Uani 1 1 d . . . . .
H18A H 0.687841 0.820174 0.406339 0.040 Uiso 1 1 calc R U . . .
H18B H 0.686502 0.684912 0.380526 0.040 Uiso 1 1 calc R U . . .
N3 N 0.6655(6) 0.6886(6) 0.5282(3) 0.0305(15) Uani 0.75 1 d . . P B 1
H3A H 0.625272 0.682909 0.566188 0.037 Uiso 1 1 d R U . B 1
C20 C 0.7435(9) 0.5870(6) 0.5338(4) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7041(7) 0.4824(8) 0.4924(4) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.623112 0.476507 0.459198 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7883(7) 0.3858(7) 0.5014(4) 0.0481(18) Uani 1 1 d . . . . .
H22 H 0.764726 0.314176 0.474378 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9044(6) 0.3986(5) 0.5501(3) 0.0342(14) Uani 1 1 d . . . . .
C24 C 0.9361(7) 0.5028(6) 0.5887(4) 0.0448(17) Uani 1 1 d . . . . .
C25 C 0.8564(8) 0.5939(6) 0.5812(4) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.880911 0.663864 0.610073 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 1.00954(17) 0.28366(16) 0.56132(10) 0.0518(5) Uani 1 1 d . . . . .
Cl2 Cl 1.0829(2) 0.5205(2) 0.65072(13) 0.0734(7) Uani 1 1 d . . . . .
N1 N 0.5333(4) 0.7754(4) 0.3241(2) 0.0258(10) Uani 1 1 d . . . . .
N2 N 0.4340(4) 0.8202(4) 0.5296(2) 0.0301(12) Uani 1 1 d . . . . .
H2 H 0.459266 0.784495 0.574604 0.036 Uiso 1 1 calc R U . . .
O1 O 0.6352(4) 0.6552(4) 0.2410(2) 0.0396(11) Uani 1 1 d . . . . .
O2 O 0.4584(4) 0.7852(4) 0.1817(2) 0.0368(10) Uani 1 1 d . . . . .
S1 S 0.57099(14) 0.76401(13) 0.24055(8) 0.0287(4) Uani 1 1 d . . . . .
N3' N 0.5894(15) 0.6248(15) 0.4892(10) 0.020(4) Uani 0.25 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.503(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(8) . ?
C2 C7 1.395(8) . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(8) . ?
C5 S1 1.754(6) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.479(7) . ?
C8 C9 1.491(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C16 1.350(7) . ?
C9 C10 1.439(7) . ?
C10 C11 1.394(7) . ?
C10 C15 1.416(7) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14 0.9500 . ?
C15 N2 1.363(7) . ?
C16 N2 1.374(7) . ?
C16 C17 1.487(8) . ?
C17 N3' 1.136(18) . ?
C17 N3 1.378(9) . ?
C17 C18 1.540(8) . ?
C17 H17 1.0000 . ?
C18 N1 1.471(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N3 C20 1.432(9) . ?
N3 H3A 0.8951 . ?
C20 C25 1.332(11) . ?
C20 C21 1.413(11) . ?
C20 N3' 1.754(19) . ?
C21 C22 1.425(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(9) . ?
C23 Cl1 1.730(6) . ?
C24 C25 1.347(10) . ?
C24 Cl2 1.744(8) . ?
C25 H25 0.9500 . ?
N1 S1 1.641(4) . ?
N2 H2 0.8800 . ?
O1 S1 1.426(4) . ?
O2 S1 1.442(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.5(6) . . ?
C3 C2 C1 121.8(6) . . ?
C7 C2 C1 119.7(6) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 S1 119.7(4) . . ?
C6 C5 S1 119.5(4) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C9 108.6(4) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C16 C9 C10 107.4(4) . . ?
C16 C9 C8 123.1(5) . . ?
C10 C9 C8 129.5(5) . . ?
C11 C10 C15 118.9(5) . . ?
C11 C10 C9 135.1(5) . . ?
C15 C10 C9 106.0(5) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 117.6(5) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N2 C15 C14 130.0(5) . . ?
N2 C15 C10 107.6(4) . . ?
C14 C15 C10 122.2(5) . . ?
C9 C16 N2 109.7(5) . . ?
C9 C16 C17 124.9(5) . . ?
N2 C16 C17 125.1(5) . . ?
N3' C17 C16 126.0(10) . . ?
N3 C17 C16 116.4(6) . . ?
N3' C17 C18 124.4(10) . . ?
N3 C17 C18 114.5(6) . . ?
C16 C17 C18 107.5(5) . . ?
N3 C17 H17 105.8 . . ?
C16 C17 H17 105.8 . . ?
C18 C17 H17 105.8 . . ?
N1 C18 C17 109.4(5) . . ?
N1 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
N1 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C17 N3 C20 121.2(6) . . ?
C17 N3 H3A 107.7 . . ?
C20 N3 H3A 106.9 . . ?
C25 C20 C21 120.4(7) . . ?
C25 C20 N3 117.1(8) . . ?
C21 C20 N3 122.5(8) . . ?
C25 C20 N3' 159.3(9) . . ?
C21 C20 N3' 79.9(8) . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 118.6(7) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 Cl1 120.7(5) . . ?
C22 C23 Cl1 119.7(5) . . ?
C25 C24 C23 122.2(7) . . ?
C25 C24 Cl2 117.6(6) . . ?
C23 C24 Cl2 120.2(5) . . ?
C20 C25 C24 120.7(8) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C18 N1 C8 114.9(4) . . ?
C18 N1 S1 115.0(4) . . ?
C8 N1 S1 114.7(3) . . ?
C15 N2 C16 109.3(4) . . ?
C15 N2 H2 125.3 . . ?
C16 N2 H2 125.3 . . ?
O1 S1 O2 119.5(3) . . ?
O1 S1 N1 107.4(2) . . ?
O2 S1 N1 106.2(2) . . ?
O1 S1 C5 108.7(3) . . ?
O2 S1 C5 108.2(3) . . ?
N1 S1 C5 106.1(2) . . ?
C17 N3' C20 114.1(13) . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.096

