# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_TP5
_database_code_depnum_ccdc_archive 'CCDC 2306238'
loop_
_audit_author_name
_audit_author_address
'Premkumar Gnanasekaran'
;Tunghai University
Taiwan
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C49 H30 N2 O S, C H2 Cl2'
_chemical_formula_sum            'C50 H32 Cl2 N2 O S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         779.73

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'
Cl Cl 0.1484 0.1585 '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                   11.0108(6)
_cell_length_b                   13.1764(6)
_cell_length_c                   15.4240(8)
_cell_angle_alpha                68.1102(18)
_cell_angle_beta                 81.136(2)
_cell_angle_gamma                66.3689(18)
_cell_volume                     1902.27(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.464
_cell_measurement_theta_max      27.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            41880
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9066
_reflns_number_gt                7578
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+0.8317P] 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         9066
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
S S 0.71587(4) -0.13855(3) 0.03186(3) 0.02363(10) Uani 1 1 d . . . . .
O O 0.67360(12) 0.18210(10) 0.08610(8) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.80923(13) 0.37904(11) -0.18566(9) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.30313(12) -0.09430(11) 0.40578(9) 0.0232(3) Uani 1 1 d . . . . .
C1 C 0.79455(14) -0.03988(12) -0.02534(10) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.88549(15) -0.06676(13) -0.09528(11) 0.0241(3) Uani 1 1 d . . . . .
H2A H 0.904559 -0.137740 -0.106609 0.029 Uiso 1 1 calc R U . . .
C3 C 0.94730(14) 0.00915(13) -0.14766(10) 0.0233(3) Uani 1 1 d . . . . .
H3A H 1.007380 -0.009747 -0.195670 0.028 Uiso 1 1 calc R U . . .
C4 C 0.92385(14) 0.11458(12) -0.13197(10) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.83859(14) 0.13729(12) -0.05962(10) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.825033 0.205217 -0.045296 0.024 Uiso 1 1 calc R U . . .
C6 C 0.77150(13) 0.06262(12) -0.00676(10) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.67867(14) 0.09860(12) 0.06600(10) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.59004(14) 0.03401(12) 0.11348(10) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.49164(14) 0.08009(12) 0.17295(10) 0.0209(3) Uani 1 1 d . . . . .
H9A H 0.485888 0.149718 0.181376 0.025 Uiso 1 1 calc R U . . .
C10 C 0.40228(14) 0.02734(13) 0.21996(10) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.41425(15) -0.07714(13) 0.20806(10) 0.0231(3) Uani 1 1 d . . . . .
H11A H 0.355374 -0.115688 0.240411 0.028 Uiso 1 1 calc R U . . .
C12 C 0.51035(15) -0.12422(13) 0.15005(10) 0.0230(3) Uani 1 1 d . . . . .
H12A H 0.516720 -0.194608 0.142642 0.028 Uiso 1 1 calc R U . . .
C13 C 0.59882(14) -0.06922(12) 0.10185(10) 0.0200(3) Uani 1 1 d . . . . .
C14 C 0.99236(14) 0.19439(13) -0.19121(10) 0.0209(3) Uani 1 1 d . . . . .
C15 C 1.11918(15) 0.14514(14) -0.22635(10) 0.0246(3) Uani 1 1 d . . . . .
H15A H 1.158443 0.061983 -0.211153 0.030 Uiso 1 1 calc R U . . .
C16 C 1.18930(15) 0.21309(16) -0.28230(11) 0.0292(3) Uani 1 1 d . . . . .
H16A H 1.275499 0.176544 -0.304163 0.035 Uiso 1 1 calc R U . . .
C17 C 1.13322(17) 0.33460(16) -0.30628(12) 0.0327(4) Uani 1 1 d . . . . .
H17A H 1.180760 0.381963 -0.344388 0.039 Uiso 1 1 calc R U . . .
C18 C 1.00705(17) 0.38648(15) -0.27414(12) 0.0297(3) Uani 1 1 d . . . . .
H18A H 0.967511 0.469931 -0.291646 0.036 Uiso 1 1 calc R U . . .
C19 C 0.93744(15) 0.31777(13) -0.21645(10) 0.0227(3) Uani 1 1 d . . . . .
C20 C 0.78650(17) 0.44408(13) -0.12707(11) 0.0271(3) Uani 1 1 d . . . . .
C21 C 0.8775(2) 0.45245(17) -0.07942(13) 0.0368(4) Uani 1 1 d . . . . .
H21A H 0.970098 0.411529 -0.084285 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8269(2) 0.52343(19) -0.02424(14) 0.0451(5) Uani 1 1 d . . . . .
H22A H 0.886364 0.530538 0.009659 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6912(2) 0.58424(18) -0.01757(14) 0.0442(5) Uani 1 1 d . . . . .
H23A H 0.660197 0.633827 0.019181 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6011(2) 0.57378(15) -0.06333(13) 0.0371(4) Uani 1 1 d . . . . .
H24A H 0.508559 0.614331 -0.057568 0.044 Uiso 1 1 calc R U . . .
C25 C 0.64914(17) 0.50201(13) -0.11848(11) 0.0286(3) Uani 1 1 d . . . . .
C26 C 0.58542(16) 0.46934(13) -0.17361(11) 0.0263(3) Uani 1 1 d . . . . .
C27 C 0.45358(17) 0.49649(14) -0.19098(12) 0.0320(4) Uani 1 1 d . . . . .
H27A H 0.383933 0.546357 -0.163527 0.038 Uiso 1 1 calc R U . . .
C28 C 0.42542(16) 0.44986(15) -0.24876(12) 0.0328(4) Uani 1 1 d . . . . .
H28A H 0.335803 0.468280 -0.261390 0.039 Uiso 1 1 calc R U . . .
C29 C 0.52808(16) 0.37566(14) -0.28878(11) 0.0286(3) Uani 1 1 d . . . . .
H29A H 0.506703 0.344891 -0.328552 0.034 Uiso 1 1 calc R U . . .
C30 C 0.65993(15) 0.34614(13) -0.27174(10) 0.0240(3) Uani 1 1 d . . . . .
H30A H 0.729079 0.295156 -0.298580 0.029 Uiso 1 1 calc R U . . .
C31 C 0.68764(15) 0.39374(12) -0.21394(10) 0.0225(3) Uani 1 1 d . . . . .
C32 C 0.29163(14) 0.08752(13) 0.27362(10) 0.0224(3) Uani 1 1 d . . . . .
C33 C 0.22831(16) 0.21047(14) 0.23488(12) 0.0278(3) Uani 1 1 d . . . . .
H33A H 0.260545 0.251835 0.177626 0.033 Uiso 1 1 calc R U . . .
C34 C 0.12024(17) 0.27305(15) 0.27783(13) 0.0318(3) Uani 1 1 d . . . . .
H34A H 0.078473 0.356142 0.249591 0.038 Uiso 1 1 calc R U . . .
C35 C 0.07292(17) 0.21466(16) 0.36193(12) 0.0336(4) Uani 1 1 d . . . . .
H35A H -0.001588 0.257342 0.391441 0.040 Uiso 1 1 calc R U . . .
C36 C 0.13479(16) 0.09377(15) 0.40271(11) 0.0294(3) Uani 1 1 d . . . . .
H36A H 0.103324 0.053649 0.460916 0.035 Uiso 1 1 calc R U . . .
C37 C 0.24295(14) 0.03026(13) 0.35915(10) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.23927(15) -0.17348(14) 0.42893(10) 0.0236(3) Uani 1 1 d . . . . .
C39 C 0.11390(16) -0.15432(15) 0.40261(11) 0.0275(3) Uani 1 1 d . . . . .
H39A H 0.056455 -0.078113 0.366328 0.033 Uiso 1 1 calc R U . . .
C40 C 0.07651(17) -0.25044(16) 0.43133(11) 0.0312(3) Uani 1 1 d . . . . .
H40A H -0.008302 -0.239774 0.414407 0.037 Uiso 1 1 calc R U . . .
C41 C 0.16064(19) -0.36309(16) 0.48475(12) 0.0336(4) Uani 1 1 d . . . . .
H41A H 0.132876 -0.427710 0.502491 0.040 Uiso 1 1 calc R U . . .
C42 C 0.28387(18) -0.38113(15) 0.51195(11) 0.0310(3) Uani 1 1 d . . . . .
H42A H 0.340253 -0.457427 0.548918 0.037 Uiso 1 1 calc R U . . .
C43 C 0.32422(16) -0.28565(14) 0.48431(10) 0.0254(3) Uani 1 1 d . . . . .
C44 C 0.44363(16) -0.27242(14) 0.49799(11) 0.0262(3) Uani 1 1 d . . . . .
C45 C 0.55974(17) -0.34889(15) 0.54916(12) 0.0329(4) Uani 1 1 d . . . . .
H45A H 0.573838 -0.429615 0.582088 0.040 Uiso 1 1 calc R U . . .
C46 C 0.65382(18) -0.30439(17) 0.55082(14) 0.0383(4) Uani 1 1 d . . . . .
H46A H 0.732784 -0.355263 0.585680 0.046 Uiso 1 1 calc R U . . .
C47 C 0.63439(17) -0.18596(17) 0.50208(13) 0.0362(4) Uani 1 1 d . . . . .
H47A H 0.700464 -0.157890 0.504579 0.043 Uiso 1 1 calc R U . . .
C48 C 0.52075(16) -0.10847(15) 0.45013(12) 0.0296(3) Uani 1 1 d . . . . .
H48A H 0.507819 -0.028064 0.416797 0.036 Uiso 1 1 calc R U . . .
C49 C 0.42669(15) -0.15340(14) 0.44890(10) 0.0239(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73164(7) 0.05831(5) 0.35368(4) 0.06576(19) Uani 1 1 d . . . . .
Cl2 Cl 0.83619(6) 0.23774(6) 0.24092(8) 0.0934(3) Uani 1 1 d . . . . .
C50 C 0.69315(19) 0.20684(17) 0.28198(15) 0.0411(4) Uani 1 1 d . . . . .
H50A H 0.640186 0.224494 0.228148 0.049 Uiso 1 1 calc R U . . .
H50B H 0.638640 0.258411 0.317895 0.049 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
S C1 1.7411(15) . ?
S C13 1.7388(14) . ?
O C7 1.2285(18) . ?
N1 C20 1.3964(19) . ?
N1 C31 1.389(2) . ?
N1 C19 1.4268(19) . ?
N2 C38 1.394(2) . ?
N2 C49 1.3939(19) . ?
N2 C37 1.4300(19) . ?
C1 C2 1.400(2) . ?
C1 C6 1.4007(19) . ?
C2 C3 1.375(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.414(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3845(19) . ?
C4 C14 1.489(2) . ?
C5 C6 1.406(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4777(19) . ?
C7 C8 1.4812(19) . ?
C8 C13 1.4011(19) . ?
C8 C9 1.4019(19) . ?
C9 C10 1.389(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.408(2) . ?
C10 C32 1.4840(19) . ?
C11 C12 1.379(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.403(2) . ?
C12 H12A 0.9500 . ?
C14 C19 1.405(2) . ?
C14 C15 1.403(2) . ?
C15 C16 1.384(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18A 0.9500 . ?
C20 C21 1.390(2) . ?
C20 C25 1.406(2) . ?
C21 C22 1.393(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.399(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.449(2) . ?
C26 C27 1.392(2) . ?
C26 C31 1.412(2) . ?
C27 C28 1.384(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.401(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(2) . ?
C30 H30A 0.9500 . ?
C32 C37 1.400(2) . ?
C32 C33 1.403(2) . ?
C33 C34 1.383(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.394(2) . ?
C36 H36A 0.9500 . ?
C38 C39 1.397(2) . ?
C38 C43 1.409(2) . ?
C39 C40 1.383(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.400(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.397(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.449(2) . ?
C44 C45 1.399(2) . ?
C44 C49 1.411(2) . ?
C45 C46 1.387(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.398(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.387(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.389(2) . ?
C48 H48A 0.9500 . ?
Cl1 C50 1.760(2) . ?
Cl2 C50 1.750(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S C13 103.25(7) . . ?
C20 N1 C31 108.53(12) . . ?
C20 N1 C19 124.11(13) . . ?
C31 N1 C19 127.13(12) . . ?
C38 N2 C49 108.47(12) . . ?
C38 N2 C37 125.20(12) . . ?
C49 N2 C37 125.55(13) . . ?
C2 C1 C6 119.25(13) . . ?
C2 C1 S 116.07(11) . . ?
C6 C1 S 124.67(11) . . ?
C3 C2 C1 120.27(13) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.76(13) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 117.37(13) . . ?
C5 C4 C14 122.94(13) . . ?
C3 C4 C14 119.68(13) . . ?
C4 C5 C6 121.85(13) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 119.38(13) . . ?
C1 C6 C7 123.64(13) . . ?
C5 C6 C7 116.98(12) . . ?
O C7 C6 120.51(13) . . ?
O C7 C8 120.26(13) . . ?
C6 C7 C8 119.21(12) . . ?
C13 C8 C9 118.69(13) . . ?
C13 C8 C7 123.80(13) . . ?
C9 C8 C7 117.51(12) . . ?
C10 C9 C8 122.21(13) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 118.01(13) . . ?
C9 C10 C32 119.43(13) . . ?
C11 C10 C32 122.34(13) . . ?
C12 C11 C10 120.82(13) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 120.66(13) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C8 C13 C12 119.60(13) . . ?
C8 C13 S 124.49(11) . . ?
C12 C13 S 115.90(11) . . ?
C19 C14 C15 116.81(13) . . ?
C19 C14 C4 124.33(13) . . ?
C15 C14 C4 118.85(13) . . ?
C16 C15 C14 122.50(14) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C17 119.69(15) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C16 C17 C18 119.38(15) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C19 120.85(15) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C14 120.74(14) . . ?
C18 C19 N1 116.76(13) . . ?
C14 C19 N1 122.50(13) . . ?
N1 C20 C21 129.11(16) . . ?
N1 C20 C25 109.03(14) . . ?
C21 C20 C25 121.82(15) . . ?
C22 C21 C20 117.09(18) . . ?
C22 C21 H21A 121.5 . . ?
C20 C21 H21A 121.5 . . ?
C21 C22 C23 121.58(19) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C22 121.18(17) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 118.41(18) . . ?
C23 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C20 C25 C24 119.86(17) . . ?
C20 C25 C26 106.75(13) . . ?
C24 C25 C26 133.39(17) . . ?
C27 C26 C31 119.68(15) . . ?
C27 C26 C25 133.57(15) . . ?
C31 C26 C25 106.74(14) . . ?
C28 C27 C26 119.09(15) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C29 120.50(16) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 121.56(16) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C31 C30 C29 117.68(14) . . ?
C31 C30 H30A 121.2 . . ?
C29 C30 H30A 121.2 . . ?
C30 C31 N1 129.56(13) . . ?
C30 C31 C26 121.49(14) . . ?
N1 C31 C26 108.95(13) . . ?
C37 C32 C33 117.31(14) . . ?
C37 C32 C10 124.80(13) . . ?
C33 C32 C10 117.86(13) . . ?
C34 C33 C32 121.75(15) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
C33 C34 C35 120.02(15) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 119.56(15) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
C35 C36 C37 120.56(15) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C36 C37 C32 120.77(14) . . ?
C36 C37 N2 117.60(14) . . ?
C32 C37 N2 121.62(13) . . ?
C39 C38 N2 129.10(14) . . ?
C39 C38 C43 121.71(15) . . ?
N2 C38 C43 109.16(13) . . ?
C40 C39 C38 117.53(15) . . ?
C40 C39 H39A 121.2 . . ?
C38 C39 H39A 121.2 . . ?
C39 C40 C41 121.60(16) . . ?
C39 C40 H40A 119.2 . . ?
C41 C40 H40A 119.2 . . ?
C42 C41 C40 120.60(16) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 119.11(16) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C42 C43 C38 119.42(15) . . ?
C42 C43 C44 134.02(15) . . ?
C38 C43 C44 106.55(14) . . ?
C45 C44 C49 119.19(15) . . ?
C45 C44 C43 133.80(16) . . ?
C49 C44 C43 106.96(13) . . ?
C46 C45 C44 118.62(16) . . ?
C46 C45 H45A 120.7 . . ?
C44 C45 H45A 120.7 . . ?
C45 C46 C47 121.11(16) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C48 C47 C46 121.46(17) . . ?
C48 C47 H47A 119.3 . . ?
C46 C47 H47A 119.3 . . ?
C49 C48 C47 117.20(16) . . ?
C49 C48 H48A 121.4 . . ?
C47 C48 H48A 121.4 . . ?
C48 C49 N2 128.74(15) . . ?
C48 C49 C44 122.40(14) . . ?
N2 C49 C44 108.81(14) . . ?
Cl2 C50 Cl1 111.71(11) . . ?
Cl2 C50 H50A 109.3 . . ?
Cl1 C50 H50A 109.3 . . ?
Cl2 C50 H50B 109.3 . . ?
Cl1 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?

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
C13 S C1 C2 -173.14(11) . . . . ?
C13 S C1 C6 6.02(14) . . . . ?
C6 C1 C2 C3 -2.6(2) . . . . ?
S C1 C2 C3 176.56(12) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C2 C3 C4 C14 -179.43(13) . . . . ?
C3 C4 C5 C6 -3.5(2) . . . . ?
C14 C4 C5 C6 177.74(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
S C1 C6 C5 -178.19(11) . . . . ?
C2 C1 C6 C7 -179.42(13) . . . . ?
S C1 C6 C7 1.4(2) . . . . ?
C4 C5 C6 C1 2.2(2) . . . . ?
C4 C5 C6 C7 -177.44(13) . . . . ?
C1 C6 C7 O 171.83(14) . . . . ?
C5 C6 C7 O -8.5(2) . . . . ?
C1 C6 C7 C8 -9.2(2) . . . . ?
C5 C6 C7 C8 170.48(12) . . . . ?
O C7 C8 C13 -173.11(14) . . . . ?
C6 C7 C8 C13 7.9(2) . . . . ?
O C7 C8 C9 7.2(2) . . . . ?
C6 C7 C8 C9 -171.78(12) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 179.18(13) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C8 C9 C10 C32 -173.40(13) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C32 C10 C11 C12 173.35(14) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
C7 C8 C13 C12 179.89(13) . . . . ?
C9 C8 C13 S -179.27(11) . . . . ?
C7 C8 C13 S 1.1(2) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C11 C12 C13 S 179.48(12) . . . . ?
C1 S C13 C8 -7.23(14) . . . . ?
C1 S C13 C12 173.91(11) . . . . ?
C5 C4 C14 C19 -34.0(2) . . . . ?
C3 C4 C14 C19 147.29(15) . . . . ?
C5 C4 C14 C15 147.25(14) . . . . ?
C3 C4 C14 C15 -31.4(2) . . . . ?
C19 C14 C15 C16 0.8(2) . . . . ?
C4 C14 C15 C16 179.65(14) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C17 C18 C19 C14 -1.4(2) . . . . ?
C17 C18 C19 N1 178.96(15) . . . . ?
C15 C14 C19 C18 0.3(2) . . . . ?
C4 C14 C19 C18 -178.45(14) . . . . ?
C15 C14 C19 N1 179.89(13) . . . . ?
C4 C14 C19 N1 1.1(2) . . . . ?
C20 N1 C19 C18 -65.1(2) . . . . ?
C31 N1 C19 C18 108.70(17) . . . . ?
C20 N1 C19 C14 115.29(17) . . . . ?
C31 N1 C19 C14 -70.9(2) . . . . ?
C31 N1 C20 C21 177.24(17) . . . . ?
C19 N1 C20 C21 -8.0(3) . . . . ?
C31 N1 C20 C25 -0.62(17) . . . . ?
C19 N1 C20 C25 174.18(13) . . . . ?
N1 C20 C21 C22 -179.20(17) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 1.9(3) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
N1 C20 C25 C24 -179.64(14) . . . . ?
C21 C20 C25 C24 2.3(2) . . . . ?
N1 C20 C25 C26 0.73(17) . . . . ?
C21 C20 C25 C26 -177.32(15) . . . . ?
C23 C24 C25 C20 -0.9(2) . . . . ?
C23 C24 C25 C26 178.63(17) . . . . ?
C20 C25 C26 C27 178.81(17) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C20 C25 C26 C31 -0.57(17) . . . . ?
C24 C25 C26 C31 179.88(17) . . . . ?
C31 C26 C27 C28 -0.9(2) . . . . ?
C25 C26 C27 C28 179.80(17) . . . . ?
C26 C27 C28 C29 0.4(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 C31 -0.6(2) . . . . ?
C29 C30 C31 N1 -179.98(14) . . . . ?
C29 C30 C31 C26 0.2(2) . . . . ?
C20 N1 C31 C30 -179.62(15) . . . . ?
C19 N1 C31 C30 5.8(2) . . . . ?
C20 N1 C31 C26 0.25(16) . . . . ?
C19 N1 C31 C26 -174.34(14) . . . . ?
C27 C26 C31 C30 0.6(2) . . . . ?
C25 C26 C31 C30 -179.91(13) . . . . ?
C27 C26 C31 N1 -179.28(14) . . . . ?
C25 C26 C31 N1 0.20(16) . . . . ?
C9 C10 C32 C37 -142.52(15) . . . . ?
C11 C10 C32 C37 43.0(2) . . . . ?
C9 C10 C32 C33 39.4(2) . . . . ?
C11 C10 C32 C33 -135.10(15) . . . . ?
C37 C32 C33 C34 -1.4(2) . . . . ?
C10 C32 C33 C34 176.80(15) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C32 0.4(2) . . . . ?
C35 C36 C37 N2 179.27(15) . . . . ?
C33 C32 C37 C36 0.8(2) . . . . ?
C10 C32 C37 C36 -177.32(14) . . . . ?
C33 C32 C37 N2 -178.04(14) . . . . ?
C10 C32 C37 N2 3.8(2) . . . . ?
C38 N2 C37 C36 60.3(2) . . . . ?
C49 N2 C37 C36 -108.39(17) . . . . ?
C38 N2 C37 C32 -120.82(16) . . . . ?
C49 N2 C37 C32 70.5(2) . . . . ?
C49 N2 C38 C39 179.60(15) . . . . ?
C37 N2 C38 C39 9.3(2) . . . . ?
C49 N2 C38 C43 -2.35(16) . . . . ?
C37 N2 C38 C43 -172.67(13) . . . . ?
N2 C38 C39 C40 176.53(15) . . . . ?
C43 C38 C39 C40 -1.3(2) . . . . ?
C38 C39 C40 C41 -0.1(2) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C40 C41 C42 C43 -0.9(2) . . . . ?
C41 C42 C43 C38 -0.4(2) . . . . ?
C41 C42 C43 C44 -178.76(16) . . . . ?
C39 C38 C43 C42 1.6(2) . . . . ?
N2 C38 C43 C42 -176.65(13) . . . . ?
C39 C38 C43 C44 -179.69(13) . . . . ?
N2 C38 C43 C44 2.08(16) . . . . ?
C42 C43 C44 C45 -5.0(3) . . . . ?
C38 C43 C44 C45 176.53(17) . . . . ?
C42 C43 C44 C49 177.42(16) . . . . ?
C38 C43 C44 C49 -1.05(16) . . . . ?
C49 C44 C45 C46 0.8(2) . . . . ?
C43 C44 C45 C46 -176.52(17) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C48 C49 N2 177.29(15) . . . . ?
C47 C48 C49 C44 0.1(2) . . . . ?
C38 N2 C49 C48 -175.83(15) . . . . ?
C37 N2 C49 C48 -5.5(2) . . . . ?
C38 N2 C49 C44 1.66(16) . . . . ?
C37 N2 C49 C44 171.94(13) . . . . ?
C45 C44 C49 C48 -0.7(2) . . . . ?
C43 C44 C49 C48 177.32(14) . . . . ?
C45 C44 C49 N2 -178.35(14) . . . . ?
C43 C44 C49 N2 -0.36(16) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.050


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_tp9
_database_code_depnum_ccdc_archive 'CCDC 2306239'
loop_
_audit_author_name
_audit_author_address
'Premkumar Gnanasekaran'
;Tunghai University
Taiwan
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C61 H38 N2 O2 S'
_chemical_formula_sum            'C61 H38 N2 O2 S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         862.99

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'

_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                   12.3715(8)
_cell_length_b                   13.7395(8)
_cell_length_c                   15.9996(8)
_cell_angle_alpha                71.3232(19)
_cell_angle_beta                 79.068(2)
_cell_angle_gamma                71.866(2)
_cell_volume                     2436.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.770
_cell_measurement_theta_max      27.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            53620
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11597
_reflns_number_gt                9376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+1.6936P] 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         11597
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
S S 0.78981(6) -0.12197(4) 0.20821(4) 0.04296(16) Uani 1 1 d . . . . .
O1 O 0.7730(2) -0.17459(19) 0.15005(17) 0.0825(8) Uani 1 1 d . . . . .
O2 O 0.82416(19) -0.18887(14) 0.29402(13) 0.0673(7) Uani 1 1 d . . . . .
N1 N 0.55574(14) 0.57580(13) -0.32363(10) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.90451(14) -0.28131(12) 0.75235(10) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.89189(19) -0.05128(15) 0.15730(12) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.9940(2) -0.10976(17) 0.12126(16) 0.0432(5) Uani 1 1 d . . . . .
H2B H 1.001381 -0.180203 0.119970 0.052 Uiso 1 1 calc R U . . .
C3 C 1.0826(2) -0.06478(19) 0.08808(17) 0.0471(6) Uani 1 1 d . . . . .
H3A H 1.152303 -0.103906 0.063776 0.057 Uiso 1 1 calc R U . . .
C4 C 1.0706(2) 0.03849(19) 0.08990(16) 0.0413(5) Uani 1 1 d . . . . .
H4A H 1.132581 0.069649 0.067229 0.050 Uiso 1 1 calc R U . . .
C5 C 0.96924(18) 0.09604(16) 0.12442(14) 0.0324(4) Uani 1 1 d . . . . .
H5A H 0.962161 0.166916 0.124377 0.039 Uiso 1 1 calc R U . . .
C6 C 0.87666(16) 0.05231(14) 0.15948(11) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.76921(15) 0.11778(13) 0.20142(11) 0.0219(3) Uani 1 1 d . . . . .
C8 C 0.66292(16) 0.07781(14) 0.22019(11) 0.0241(3) Uani 1 1 d . . . . .
C9 C 0.55765(17) 0.14458(16) 0.24253(14) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.552970 0.215999 0.239347 0.038 Uiso 1 1 calc R U . . .
C10 C 0.46014(19) 0.10897(19) 0.26917(16) 0.0404(5) Uani 1 1 d . . . . .
H10A H 0.390501 0.154943 0.286665 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4633(2) 0.0069(2) 0.27053(18) 0.0455(6) Uani 1 1 d . . . . .
H11A H 0.395717 -0.016544 0.287446 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5644(2) -0.05997(18) 0.24733(16) 0.0418(5) Uani 1 1 d . . . . .
H12A H 0.567220 -0.129844 0.247301 0.050 Uiso 1 1 calc R U . . .
C13 C 0.66387(18) -0.02476(15) 0.22362(13) 0.0301(4) Uani 1 1 d . . . . .
C14 C 0.74318(15) 0.23528(13) 0.14737(11) 0.0226(3) Uani 1 1 d . . . . .
C15 C 0.71208(16) 0.27911(14) 0.06173(12) 0.0249(3) Uani 1 1 d . . . . .
H15A H 0.704308 0.234727 0.029550 0.030 Uiso 1 1 calc R U . . .
C16 C 0.69210(15) 0.38946(14) 0.02269(12) 0.0250(3) Uani 1 1 d . . . . .
C17 C 0.70471(16) 0.45216(14) 0.07254(13) 0.0272(4) Uani 1 1 d . . . . .
H17A H 0.691369 0.526959 0.046701 0.033 Uiso 1 1 calc R U . . .
C18 C 0.73611(16) 0.40814(14) 0.15844(12) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.743909 0.452172 0.190939 0.031 Uiso 1 1 calc R U . . .
C19 C 0.75594(15) 0.29854(13) 0.19614(11) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.78923(14) 0.23019(13) 0.28383(11) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.80908(15) 0.25262(14) 0.35744(12) 0.0235(3) Uani 1 1 d . . . . .
H21A H 0.806851 0.323295 0.354759 0.028 Uiso 1 1 calc R U . . .
C22 C 0.83221(15) 0.17061(15) 0.43496(12) 0.0247(3) Uani 1 1 d . . . . .
H22A H 0.845633 0.186335 0.485134 0.030 Uiso 1 1 calc R U . . .
C23 C 0.83636(15) 0.06550(14) 0.44143(11) 0.0229(3) Uani 1 1 d . . . . .
C24 C 0.81787(15) 0.04329(14) 0.36608(11) 0.0225(3) Uani 1 1 d . . . . .
H24A H 0.820486 -0.027318 0.368289 0.027 Uiso 1 1 calc R U . . .
C25 C 0.79590(14) 0.12499(13) 0.28895(11) 0.0209(3) Uani 1 1 d . . . . .
C26 C 0.65921(16) 0.43906(14) -0.06935(12) 0.0257(4) Uani 1 1 d . . . . .
C27 C 0.58759(16) 0.40227(14) -0.10219(12) 0.0260(4) Uani 1 1 d . . . . .
H27A H 0.559211 0.343979 -0.065814 0.031 Uiso 1 1 calc R U . . .
C28 C 0.55768(15) 0.45132(14) -0.18869(12) 0.0243(3) Uani 1 1 d . . . . .
C29 C 0.48400(15) 0.43598(14) -0.24127(12) 0.0255(4) Uani 1 1 d . . . . .
C30 C 0.41792(17) 0.36470(15) -0.22586(14) 0.0313(4) Uani 1 1 d . . . . .
H30A H 0.416405 0.311160 -0.170912 0.038 Uiso 1 1 calc R U . . .
C31 C 0.35502(19) 0.37332(16) -0.29159(16) 0.0368(5) Uani 1 1 d . . . . .
H31A H 0.308205 0.326527 -0.281042 0.044 Uiso 1 1 calc R U . . .
C32 C 0.35914(19) 0.45053(18) -0.37424(16) 0.0381(5) Uani 1 1 d . . . . .
H32A H 0.316737 0.453468 -0.419081 0.046 Uiso 1 1 calc R U . . .
C33 C 0.42365(18) 0.52206(16) -0.39136(14) 0.0324(4) Uani 1 1 d . . . . .
H33A H 0.426056 0.574454 -0.446911 0.039 Uiso 1 1 calc R U . . .
C34 C 0.48507(16) 0.51416(15) -0.32372(13) 0.0263(4) Uani 1 1 d . . . . .
C35 C 0.59981(16) 0.53794(14) -0.24207(12) 0.0253(4) Uani 1 1 d . . . . .
C36 C 0.67204(16) 0.57577(15) -0.21059(13) 0.0284(4) Uani 1 1 d . . . . .
H36A H 0.700885 0.633806 -0.246894 0.034 Uiso 1 1 calc R U . . .
C37 C 0.70007(17) 0.52550(15) -0.12445(13) 0.0287(4) Uani 1 1 d . . . . .
H37A H 0.748751 0.550385 -0.101734 0.034 Uiso 1 1 calc R U . . .
C38 C 0.57716(16) 0.66378(15) -0.39484(12) 0.0263(4) Uani 1 1 d . . . . .
C39 C 0.68836(17) 0.66088(17) -0.43302(13) 0.0324(4) Uani 1 1 d . . . . .
H39A H 0.749779 0.600406 -0.412475 0.039 Uiso 1 1 calc R U . . .
C40 C 0.70849(19) 0.7472(2) -0.50134(14) 0.0386(5) Uani 1 1 d . . . . .
H40A H 0.784134 0.745634 -0.528280 0.046 Uiso 1 1 calc R U . . .
C41 C 0.6191(2) 0.8359(2) -0.53082(15) 0.0428(5) Uani 1 1 d . . . . .
H41A H 0.633853 0.895469 -0.576971 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5090(2) 0.83788(19) -0.49326(15) 0.0426(5) Uani 1 1 d . . . . .
H42A H 0.447624 0.898152 -0.514322 0.051 Uiso 1 1 calc R U . . .
C43 C 0.48746(18) 0.75162(17) -0.42444(13) 0.0332(4) Uani 1 1 d . . . . .
H43A H 0.411646 0.753079 -0.397976 0.040 Uiso 1 1 calc R U . . .
C44 C 0.85723(15) -0.02200(14) 0.52525(11) 0.0244(3) Uani 1 1 d . . . . .
C45 C 0.83127(17) -0.00102(15) 0.60848(12) 0.0287(4) Uani 1 1 d . . . . .
H45A H 0.803757 0.071074 0.610263 0.034 Uiso 1 1 calc R U . . .
C46 C 0.84417(17) -0.08105(15) 0.68781(12) 0.0285(4) Uani 1 1 d . . . . .
H46A H 0.826941 -0.064584 0.742991 0.034 Uiso 1 1 calc R U . . .
C47 C 0.88312(15) -0.18625(15) 0.68416(12) 0.0249(3) Uani 1 1 d . . . . .
C48 C 0.95245(16) -0.36550(15) 0.71411(12) 0.0266(4) Uani 1 1 d . . . . .
C49 C 0.98826(18) -0.47501(16) 0.75522(14) 0.0330(4) Uani 1 1 d . . . . .
H49A H 0.981905 -0.502532 0.817965 0.040 Uiso 1 1 calc R U . . .
C50 C 1.0334(2) -0.54184(17) 0.70080(15) 0.0378(5) Uani 1 1 d . . . . .
H50A H 1.058486 -0.616670 0.726730 0.045 Uiso 1 1 calc R U . . .
C51 C 1.04279(19) -0.50094(17) 0.60792(15) 0.0367(5) Uani 1 1 d . . . . .
H51A H 1.074994 -0.548396 0.572133 0.044 Uiso 1 1 calc R U . . .
C52 C 1.00584(17) -0.39280(16) 0.56807(13) 0.0312(4) Uani 1 1 d . . . . .
H52A H 1.011953 -0.365705 0.505285 0.037 Uiso 1 1 calc R U . . .
C53 C 0.95959(15) -0.32418(15) 0.62108(12) 0.0251(3) Uani 1 1 d . . . . .
C54 C 0.91420(15) -0.20985(14) 0.60210(12) 0.0235(3) Uani 1 1 d . . . . .
C55 C 0.90106(15) -0.12758(15) 0.52327(12) 0.0245(3) Uani 1 1 d . . . . .
H55A H 0.922162 -0.143766 0.467978 0.029 Uiso 1 1 calc R U . . .
C56 C 0.88590(17) -0.29180(15) 0.84487(12) 0.0268(4) Uani 1 1 d . . . . .
C57 C 0.7812(2) -0.24390(17) 0.88250(14) 0.0366(4) Uani 1 1 d . . . . .
H57A H 0.720737 -0.201978 0.846648 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7650(3) -0.25762(19) 0.97329(16) 0.0516(7) Uani 1 1 d . . . . .
H58A H 0.692845 -0.225395 0.999691 0.062 Uiso 1 1 calc R U . . .
C59 C 0.8536(3) -0.31824(19) 1.02626(15) 0.0566(8) Uani 1 1 d . . . . .
H59A H 0.841862 -0.327402 1.088424 0.068 Uiso 1 1 calc R U . . .
C60 C 0.9577(3) -0.36446(18) 0.98808(15) 0.0470(6) Uani 1 1 d . . . . .
H60A H 1.018657 -0.405022 1.023766 0.056 Uiso 1 1 calc R U . . .
C61 C 0.97446(19) -0.35226(16) 0.89768(14) 0.0339(4) Uani 1 1 d . . . . .
H61A H 1.046523 -0.385206 0.871601 0.041 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
S O1 1.424(2) . ?
S O2 1.442(2) . ?
S C13 1.744(2) . ?
S C1 1.752(2) . ?
N1 C34 1.394(2) . ?
N1 C35 1.389(2) . ?
N1 C38 1.426(2) . ?
N2 C47 1.396(2) . ?
N2 C48 1.397(2) . ?
N2 C56 1.421(2) . ?
C1 C6 1.387(2) . ?
C1 C2 1.401(3) . ?
C2 C3 1.362(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.527(2) . ?
C7 C8 1.521(2) . ?
C7 C14 1.532(2) . ?
C7 C25 1.538(2) . ?
C8 C13 1.389(2) . ?
C8 C9 1.398(3) . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.403(3) . ?
C12 H12A 0.9500 . ?
C14 C15 1.384(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.403(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(3) . ?
C16 C26 1.487(2) . ?
C17 C18 1.389(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.468(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.398(2) . ?
C21 C22 1.389(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.400(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.408(2) . ?
C23 C44 1.489(2) . ?
C24 C25 1.381(2) . ?
C24 H24A 0.9500 . ?
C26 C27 1.394(3) . ?
C26 C37 1.406(2) . ?
C27 C28 1.396(2) . ?
C27 H27A 0.9500 . ?
C28 C35 1.409(2) . ?
C28 C29 1.451(3) . ?
C29 C30 1.398(2) . ?
C29 C34 1.410(3) . ?
C30 C31 1.378(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.409(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33A 0.9500 . ?
C35 C36 1.396(3) . ?
C36 C37 1.385(3) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C43 1.383(3) . ?
C38 C39 1.389(3) . ?
C39 C40 1.383(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.392(3) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C55 1.390(3) . ?
C44 C45 1.409(3) . ?
C45 C46 1.385(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.391(3) . ?
C46 H46A 0.9500 . ?
C47 C54 1.407(2) . ?
C48 C49 1.398(3) . ?
C48 C53 1.409(3) . ?
C49 C50 1.386(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.406(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.389(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.444(2) . ?
C54 C55 1.395(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.379(3) . ?
C56 C61 1.393(3) . ?
C57 C58 1.387(3) . ?
C57 H57A 0.9500 . ?
C58 C59 1.395(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.370(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.384(3) . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S O2 116.30(15) . . ?
O1 S C13 108.72(14) . . ?
O2 S C13 108.54(10) . . ?
O1 S C1 109.79(11) . . ?
O2 S C1 107.92(12) . . ?
C13 S C1 104.97(9) . . ?
C34 N1 C35 108.37(15) . . ?
C34 N1 C38 125.54(15) . . ?
C35 N1 C38 126.08(15) . . ?
C47 N2 C48 108.15(15) . . ?
C47 N2 C56 126.55(16) . . ?
C48 N2 C56 125.25(15) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 S 122.22(15) . . ?
C2 C1 S 115.27(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 121.43(19) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 116.65(18) . . ?
C1 C6 C7 124.37(17) . . ?
C5 C6 C7 118.90(16) . . ?
C8 C7 C6 116.60(14) . . ?
C8 C7 C14 110.71(14) . . ?
C6 C7 C14 110.44(14) . . ?
C8 C7 C25 108.24(14) . . ?
C6 C7 C25 108.76(14) . . ?
C14 C7 C25 100.88(13) . . ?
C13 C8 C9 116.68(18) . . ?
C13 C8 C7 124.32(17) . . ?
C9 C8 C7 118.80(16) . . ?
C10 C9 C8 121.48(19) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C8 C13 C12 122.1(2) . . ?
C8 C13 S 122.51(16) . . ?
C12 C13 S 115.21(15) . . ?
C15 C14 C19 121.45(15) . . ?
C15 C14 C7 127.79(15) . . ?
C19 C14 C7 110.75(14) . . ?
C14 C15 C16 119.63(16) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 118.35(16) . . ?
C15 C16 C26 121.02(17) . . ?
C17 C16 C26 120.64(16) . . ?
C18 C17 C16 122.02(16) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C19 118.95(16) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C14 119.60(16) . . ?
C18 C19 C20 131.42(16) . . ?
C14 C19 C20 108.98(14) . . ?
C21 C20 C25 119.13(16) . . ?
C21 C20 C19 132.32(16) . . ?
C25 C20 C19 108.49(15) . . ?
C22 C21 C20 119.29(16) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 C23 122.01(16) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C22 C23 C24 118.27(16) . . ?
C22 C23 C44 122.23(16) . . ?
C24 C23 C44 119.49(16) . . ?
C25 C24 C23 119.46(16) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C20 121.80(16) . . ?
C24 C25 C7 127.24(15) . . ?
C20 C25 C7 110.87(14) . . ?
C27 C26 C37 119.04(17) . . ?
C27 C26 C16 121.35(16) . . ?
C37 C26 C16 119.61(17) . . ?
C26 C27 C28 119.81(16) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C35 119.72(16) . . ?
C27 C28 C29 133.82(16) . . ?
C35 C28 C29 106.42(15) . . ?
C30 C29 C34 119.19(17) . . ?
C30 C29 C28 134.02(18) . . ?
C34 C29 C28 106.79(15) . . ?
C31 C30 C29 118.98(19) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 120.97(19) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 117.26(19) . . ?
C32 C33 H33A 121.4 . . ?
C34 C33 H33A 121.4 . . ?
N1 C34 C33 128.77(17) . . ?
N1 C34 C29 108.97(16) . . ?
C33 C34 C29 122.26(17) . . ?
N1 C35 C36 129.14(16) . . ?
N1 C35 C28 109.45(16) . . ?
C36 C35 C28 121.39(17) . . ?
C37 C36 C35 117.52(16) . . ?
C37 C36 H36A 121.2 . . ?
C35 C36 H36A 121.2 . . ?
C36 C37 C26 122.52(17) . . ?
C36 C37 H37A 118.7 . . ?
C26 C37 H37A 118.7 . . ?
C43 C38 C39 120.68(17) . . ?
C43 C38 N1 119.76(17) . . ?
C39 C38 N1 119.55(17) . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 120.05(19) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C38 C43 C42 119.56(19) . . ?
C38 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C55 C44 C45 118.13(16) . . ?
C55 C44 C23 120.41(16) . . ?
C45 C44 C23 121.45(17) . . ?
C46 C45 C44 122.80(18) . . ?
C46 C45 H45A 118.6 . . ?
C44 C45 H45A 118.6 . . ?
C45 C46 C47 117.93(17) . . ?
C45 C46 H46A 121.0 . . ?
C47 C46 H46A 121.0 . . ?
N2 C47 C46 130.20(17) . . ?
N2 C47 C54 109.03(16) . . ?
C46 C47 C54 120.68(16) . . ?
N2 C48 C49 129.29(18) . . ?
N2 C48 C53 109.02(16) . . ?
C49 C48 C53 121.68(18) . . ?
C50 C49 C48 117.36(19) . . ?
C50 C49 H49A 121.3 . . ?
C48 C49 H49A 121.3 . . ?
C49 C50 C51 121.24(19) . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 H50A 119.4 . . ?
C52 C51 C50 120.88(19) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C51 C52 C53 119.02(19) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C52 C53 C48 119.80(17) . . ?
C52 C53 C54 133.41(17) . . ?
C48 C53 C54 106.79(16) . . ?
C55 C54 C47 120.05(16) . . ?
C55 C54 C53 132.94(17) . . ?
C47 C54 C53 106.97(15) . . ?
C44 C55 C54 120.29(16) . . ?
C44 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C57 C56 C61 120.09(19) . . ?
C57 C56 N2 120.67(18) . . ?
C61 C56 N2 119.23(18) . . ?
C56 C57 C58 119.2(2) . . ?
C56 C57 H57A 120.4 . . ?
C58 C57 H57A 120.4 . . ?
C57 C58 C59 120.7(2) . . ?
C57 C58 H58A 119.6 . . ?
C59 C58 H58A 119.6 . . ?
C60 C59 C58 119.6(2) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C59 C60 C61 120.2(2) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C60 C61 C56 120.2(2) . . ?
C60 C61 H61A 119.9 . . ?
C56 C61 H61A 119.9 . . ?

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
O1 S C1 C6 135.1(2) . . . . ?
O2 S C1 C6 -97.17(19) . . . . ?
C13 S C1 C6 18.45(19) . . . . ?
O1 S C1 C2 -50.3(2) . . . . ?
O2 S C1 C2 77.37(19) . . . . ?
C13 S C1 C2 -167.01(17) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
S C1 C2 C3 -173.6(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
S C1 C6 C5 173.57(15) . . . . ?
C2 C1 C6 C7 -177.29(19) . . . . ?
S C1 C6 C7 -3.1(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 176.59(19) . . . . ?
C1 C6 C7 C8 -16.2(2) . . . . ?
C5 C6 C7 C8 167.14(16) . . . . ?
C1 C6 C7 C14 -143.71(18) . . . . ?
C5 C6 C7 C14 39.6(2) . . . . ?
C1 C6 C7 C25 106.45(19) . . . . ?
C5 C6 C7 C25 -70.2(2) . . . . ?
C6 C7 C8 C13 17.4(2) . . . . ?
C14 C7 C8 C13 144.73(17) . . . . ?
C25 C7 C8 C13 -105.58(19) . . . . ?
C6 C7 C8 C9 -167.99(16) . . . . ?
C14 C7 C8 C9 -40.6(2) . . . . ?
C25 C7 C8 C9 69.1(2) . . . . ?
C13 C8 C9 C10 1.8(3) . . . . ?
C7 C8 C9 C10 -173.25(18) . . . . ?
C8 C9 C10 C11 -3.0(3) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
C7 C8 C13 C12 175.41(18) . . . . ?
C9 C8 C13 S -173.71(14) . . . . ?
C7 C8 C13 S 1.0(3) . . . . ?
C11 C12 C13 C8 -2.0(3) . . . . ?
C11 C12 C13 S 172.76(19) . . . . ?
O1 S C13 C8 -134.89(18) . . . . ?
O2 S C13 C8 97.73(19) . . . . ?
C1 S C13 C8 -17.46(19) . . . . ?
O1 S C13 C12 50.4(2) . . . . ?
O2 S C13 C12 -77.0(2) . . . . ?
C1 S C13 C12 167.82(16) . . . . ?
C8 C7 C14 C15 -65.0(2) . . . . ?
C6 C7 C14 C15 65.7(2) . . . . ?
C25 C7 C14 C15 -179.41(18) . . . . ?
C8 C7 C14 C19 115.66(16) . . . . ?
C6 C7 C14 C19 -113.66(16) . . . . ?
C25 C7 C14 C19 1.24(19) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C7 C14 C15 C16 -179.67(17) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 C26 179.65(17) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C26 C16 C17 C18 -179.55(17) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C17 C18 C19 C20 -179.81(18) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
C7 C14 C19 C18 179.96(16) . . . . ?
C15 C14 C19 C20 -179.94(16) . . . . ?
C7 C14 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C14 C19 C20 C21 -177.79(18) . . . . ?
C18 C19 C20 C25 178.92(18) . . . . ?
C14 C19 C20 C25 -0.5(2) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C19 C20 C21 C22 175.46(17) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C21 C22 C23 C44 -177.89(16) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C44 C23 C24 C25 178.51(16) . . . . ?
C23 C24 C25 C20 -1.3(3) . . . . ?
C23 C24 C25 C7 -177.52(16) . . . . ?
C21 C20 C25 C24 2.2(3) . . . . ?
C19 C20 C25 C24 -175.48(16) . . . . ?
C21 C20 C25 C7 179.04(15) . . . . ?
C19 C20 C25 C7 1.33(19) . . . . ?
C8 C7 C25 C24 58.8(2) . . . . ?
C6 C7 C25 C24 -68.8(2) . . . . ?
C14 C7 C25 C24 175.05(17) . . . . ?
C8 C7 C25 C20 -117.82(16) . . . . ?
C6 C7 C25 C20 114.60(16) . . . . ?
C14 C7 C25 C20 -1.55(18) . . . . ?
C15 C16 C26 C27 36.7(3) . . . . ?
C17 C16 C26 C27 -143.71(19) . . . . ?
C15 C16 C26 C37 -143.85(19) . . . . ?
C17 C16 C26 C37 35.7(3) . . . . ?
C37 C26 C27 C28 0.0(3) . . . . ?
C16 C26 C27 C28 179.45(17) . . . . ?
C26 C27 C28 C35 -0.2(3) . . . . ?
C26 C27 C28 C29 -177.58(19) . . . . ?
C27 C28 C29 C30 -2.0(4) . . . . ?
C35 C28 C29 C30 -179.6(2) . . . . ?
C27 C28 C29 C34 177.5(2) . . . . ?
C35 C28 C29 C34 -0.1(2) . . . . ?
C34 C29 C30 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 179.1(2) . . . . ?
C29 C30 C31 C32 1.8(3) . . . . ?
C30 C31 C32 C33 -1.8(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C35 N1 C34 C33 -179.3(2) . . . . ?
C38 N1 C34 C33 1.7(3) . . . . ?
C35 N1 C34 C29 0.0(2) . . . . ?
C38 N1 C34 C29 -179.04(17) . . . . ?
C32 C33 C34 N1 -179.9(2) . . . . ?
C32 C33 C34 C29 1.0(3) . . . . ?
C30 C29 C34 N1 179.68(17) . . . . ?
C28 C29 C34 N1 0.1(2) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C28 C29 C34 C33 179.40(18) . . . . ?
C34 N1 C35 C36 -178.3(2) . . . . ?
C38 N1 C35 C36 0.7(3) . . . . ?
C34 N1 C35 C28 0.0(2) . . . . ?
C38 N1 C35 C28 178.97(18) . . . . ?
C27 C28 C35 N1 -177.92(16) . . . . ?
C29 C28 C35 N1 0.1(2) . . . . ?
C27 C28 C35 C36 0.5(3) . . . . ?
C29 C28 C35 C36 178.51(18) . . . . ?
N1 C35 C36 C37 177.52(19) . . . . ?
C28 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C26 0.4(3) . . . . ?
C27 C26 C37 C36 -0.1(3) . . . . ?
C16 C26 C37 C36 -179.54(18) . . . . ?
C34 N1 C38 C43 60.2(3) . . . . ?
C35 N1 C38 C43 -118.6(2) . . . . ?
C34 N1 C38 C39 -120.6(2) . . . . ?
C35 N1 C38 C39 60.6(3) . . . . ?
C43 C38 C39 C40 0.0(3) . . . . ?
N1 C38 C39 C40 -179.20(18) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C40 C41 C42 C43 1.3(4) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
N1 C38 C43 C42 179.2(2) . . . . ?
C41 C42 C43 C38 -0.7(4) . . . . ?
C22 C23 C44 C55 -156.74(17) . . . . ?
C24 C23 C44 C55 24.5(3) . . . . ?
C22 C23 C44 C45 24.6(3) . . . . ?
C24 C23 C44 C45 -154.17(18) . . . . ?
C55 C44 C45 C46 -2.1(3) . . . . ?
C23 C44 C45 C46 176.58(18) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C48 N2 C47 C46 -174.69(19) . . . . ?
C56 N2 C47 C46 2.8(3) . . . . ?
C48 N2 C47 C54 1.8(2) . . . . ?
C56 N2 C47 C54 179.29(17) . . . . ?
C45 C46 C47 N2 179.49(19) . . . . ?
C45 C46 C47 C54 3.4(3) . . . . ?
C47 N2 C48 C49 179.89(19) . . . . ?
C56 N2 C48 C49 2.3(3) . . . . ?
C47 N2 C48 C53 -1.2(2) . . . . ?
C56 N2 C48 C53 -178.72(17) . . . . ?
N2 C48 C49 C50 -180.0(2) . . . . ?
C53 C48 C49 C50 1.2(3) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C51 C52 C53 C48 0.8(3) . . . . ?
C51 C52 C53 C54 179.7(2) . . . . ?
N2 C48 C53 C52 179.31(17) . . . . ?
C49 C48 C53 C52 -1.6(3) . . . . ?
N2 C48 C53 C54 0.1(2) . . . . ?
C49 C48 C53 C54 179.17(17) . . . . ?
N2 C47 C54 C55 -179.87(16) . . . . ?
C46 C47 C54 C55 -3.0(3) . . . . ?
N2 C47 C54 C53 -1.7(2) . . . . ?
C46 C47 C54 C53 175.19(17) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C48 C53 C54 C55 178.82(19) . . . . ?
C52 C53 C54 C47 -178.1(2) . . . . ?
C48 C53 C54 C47 0.9(2) . . . . ?
C45 C44 C55 C54 2.5(3) . . . . ?
C23 C44 C55 C54 -176.21(16) . . . . ?
C47 C54 C55 C44 0.0(3) . . . . ?
C53 C54 C55 C44 -177.69(18) . . . . ?
C47 N2 C56 C57 52.5(3) . . . . ?
C48 N2 C56 C57 -130.4(2) . . . . ?
C47 N2 C56 C61 -128.2(2) . . . . ?
C48 N2 C56 C61 48.9(3) . . . . ?
C61 C56 C57 C58 -0.7(3) . . . . ?
N2 C56 C57 C58 178.6(2) . . . . ?
C56 C57 C58 C59 0.6(4) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 -0.8(4) . . . . ?
C59 C60 C61 C56 0.8(3) . . . . ?
C57 C56 C61 C60 0.0(3) . . . . ?
N2 C56 C61 C60 -179.29(18) . . . . ?

_refine_diff_density_max         0.873
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.069



_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_tp4
_database_code_depnum_ccdc_archive 'CCDC 2306240'
loop_
_audit_author_name
_audit_author_address
'Premkumar Gnanasekaran'
;Tunghai University
Taiwan
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H30 N2 O2 S'
_chemical_formula_sum            'C48 H30 N2 O2 S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            ?
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         698.80

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   32.7909(16)
_cell_length_b                   9.3220(4)
_cell_length_c                   26.2401(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8021.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.872
_cell_measurement_theta_max      27.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            147581
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9583
_reflns_number_gt                8292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+4.8473P] 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         9583
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
S S 0.02244(2) 0.75737(4) 0.46585(2) 0.01935(9) Uani 1 1 d . . . . .
O1 O 0.05021(4) 0.85358(13) 0.49106(4) 0.0280(3) Uani 1 1 d . . . . .
O2 O -0.00953(4) 0.69592(14) 0.49618(5) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.17887(4) 0.37783(14) 0.38161(5) 0.0205(3) Uani 1 1 d . . . . .
N2 N -0.09606(4) 1.06522(14) 0.28574(5) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.04973(4) 0.62443(16) 0.43192(5) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.07505(4) 0.52122(16) 0.45258(6) 0.0193(3) Uani 1 1 d . . . . .
H2B H 0.077938 0.511701 0.488446 0.023 Uiso 1 1 calc R U . . .
C3 C 0.09634(4) 0.43108(16) 0.41923(6) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.09095(5) 0.44808(16) 0.36655(6) 0.0196(3) Uani 1 1 d . . . . .
H4A H 0.105652 0.387655 0.343903 0.024 Uiso 1 1 calc R U . . .
C5 C 0.06483(5) 0.55042(16) 0.34658(6) 0.0199(3) Uani 1 1 d . . . . .
H5A H 0.061364 0.558993 0.310767 0.024 Uiso 1 1 calc R U . . .
C6 C 0.04370(4) 0.64056(16) 0.37964(5) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.01658(4) 0.76096(16) 0.36695(6) 0.0179(3) Uani 1 1 d . . . . .
C8 C 0.00557(5) 0.80973(17) 0.31898(6) 0.0214(3) Uani 1 1 d . . . . .
H8A H 0.013551 0.758427 0.289335 0.026 Uiso 1 1 calc R U . . .
C9 C -0.01720(5) 0.93411(17) 0.31486(6) 0.0221(3) Uani 1 1 d . . . . .
H9A H -0.024790 0.967068 0.281940 0.026 Uiso 1 1 calc R U . . .
C10 C -0.02947(4) 1.01321(16) 0.35771(6) 0.0192(3) Uani 1 1 d . . . . .
C11 C -0.01953(5) 0.96181(17) 0.40631(6) 0.0201(3) Uani 1 1 d . . . . .
H11A H -0.027997 1.011274 0.436142 0.024 Uiso 1 1 calc R U . . .
C12 C 0.00302(4) 0.83670(16) 0.40945(5) 0.0179(3) Uani 1 1 d . . . . .
C13 C 0.12316(5) 0.31676(16) 0.44011(6) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.10887(5) 0.23010(17) 0.47967(6) 0.0249(3) Uani 1 1 d . . . . .
H14A H 0.082386 0.246255 0.493167 0.030 Uiso 1 1 calc R U . . .
C15 C 0.13272(6) 0.12091(19) 0.49955(6) 0.0301(4) Uani 1 1 d . . . . .
H15A H 0.122312 0.061401 0.525901 0.036 Uiso 1 1 calc R U . . .
C16 C 0.17177(6) 0.09853(19) 0.48097(7) 0.0310(4) Uani 1 1 d . . . . .
H16A H 0.188363 0.025115 0.495147 0.037 Uiso 1 1 calc R U . . .
C17 C 0.18659(5) 0.18293(18) 0.44186(7) 0.0270(3) Uani 1 1 d . . . . .
H17A H 0.213328 0.167293 0.429088 0.032 Uiso 1 1 calc R U . . .
C18 C 0.16244(5) 0.29063(16) 0.42118(6) 0.0200(3) Uani 1 1 d . . . . .
C19 C 0.18904(4) 0.52181(16) 0.38638(6) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.18607(5) 0.60934(19) 0.42896(7) 0.0291(4) Uani 1 1 d . . . . .
H20A H 0.175913 0.574039 0.460462 0.035 Uiso 1 1 calc R U . . .
C21 C 0.19860(6) 0.75084(19) 0.42354(8) 0.0342(4) Uani 1 1 d . . . . .
H21A H 0.196719 0.813708 0.451935 0.041 Uiso 1 1 calc R U . . .
C22 C 0.21385(5) 0.80314(19) 0.37755(8) 0.0320(4) Uani 1 1 d . . . . .
H22A H 0.222270 0.900428 0.375219 0.038 Uiso 1 1 calc R U . . .
C23 C 0.21687(5) 0.71523(17) 0.33531(7) 0.0256(3) Uani 1 1 d . . . . .
H23A H 0.227200 0.751259 0.304002 0.031 Uiso 1 1 calc R U . . .
C24 C 0.20443(4) 0.57214(16) 0.33953(6) 0.0207(3) Uani 1 1 d . . . . .
C25 C 0.20354(4) 0.45174(16) 0.30479(6) 0.0206(3) Uani 1 1 d . . . . .
C26 C 0.21536(5) 0.43268(18) 0.25396(6) 0.0256(3) Uani 1 1 d . . . . .
H26A H 0.226756 0.509818 0.235067 0.031 Uiso 1 1 calc R U . . .
C27 C 0.21008(5) 0.2990(2) 0.23173(6) 0.0287(4) Uani 1 1 d . . . . .
H27A H 0.218127 0.284533 0.197328 0.034 Uiso 1 1 calc R U . . .
C28 C 0.19305(5) 0.18467(19) 0.25925(7) 0.0269(3) Uani 1 1 d . . . . .
H28A H 0.189252 0.094738 0.242895 0.032 Uiso 1 1 calc R U . . .
C29 C 0.18167(5) 0.20027(17) 0.30973(6) 0.0229(3) Uani 1 1 d . . . . .
H29A H 0.170344 0.122612 0.328421 0.027 Uiso 1 1 calc R U . . .
C30 C 0.18746(4) 0.33406(16) 0.33204(6) 0.0194(3) Uani 1 1 d . . . . .
C31 C -0.04890(5) 1.15571(16) 0.35098(6) 0.0204(3) Uani 1 1 d . . . . .
C32 C -0.03510(5) 1.27278(18) 0.37972(7) 0.0258(3) Uani 1 1 d . . . . .
H32A H -0.015302 1.257695 0.405606 0.031 Uiso 1 1 calc R U . . .
C33 C -0.04973(6) 1.40983(19) 0.37115(8) 0.0340(4) Uani 1 1 d . . . . .
H33A H -0.039851 1.487721 0.390965 0.041 Uiso 1 1 calc R U . . .
C34 C -0.07882(6) 1.43387(19) 0.33367(8) 0.0368(4) Uani 1 1 d . . . . .
H34A H -0.088348 1.528372 0.327199 0.044 Uiso 1 1 calc R U . . .
C35 C -0.09390(6) 1.31937(18) 0.30574(7) 0.0307(4) Uani 1 1 d . . . . .
H35A H -0.114311 1.335221 0.280669 0.037 Uiso 1 1 calc R U . . .
C36 C -0.07927(5) 1.18118(16) 0.31427(6) 0.0220(3) Uani 1 1 d . . . . .
C37 C -0.11793(5) 0.95014(17) 0.30572(6) 0.0232(3) Uani 1 1 d . . . . .
C38 C -0.12919(6) 0.9244(2) 0.35593(7) 0.0319(4) Uani 1 1 d . . . . .
H38A H -0.121711 0.988201 0.382556 0.038 Uiso 1 1 calc R U . . .
C39 C -0.15173(7) 0.8018(2) 0.36556(7) 0.0403(5) Uani 1 1 d . . . . .
H39A H -0.159856 0.781214 0.399527 0.048 Uiso 1 1 calc R U . . .
C40 C -0.16284(7) 0.7077(2) 0.32650(8) 0.0390(4) Uani 1 1 d . . . . .
H40A H -0.178385 0.624596 0.334343 0.047 Uiso 1 1 calc R U . . .
C41 C -0.15155(6) 0.73384(19) 0.27668(7) 0.0301(4) Uani 1 1 d . . . . .
H41A H -0.159076 0.669284 0.250290 0.036 Uiso 1 1 calc R U . . .
C42 C -0.12887(5) 0.85681(17) 0.26576(6) 0.0230(3) Uani 1 1 d . . . . .
C43 C -0.11315(5) 0.91884(17) 0.21931(6) 0.0220(3) Uani 1 1 d . . . . .
C44 C -0.11516(5) 0.87961(18) 0.16802(6) 0.0252(3) Uani 1 1 d . . . . .
H44A H -0.129018 0.794703 0.157972 0.030 Uiso 1 1 calc R U . . .
C45 C -0.09661(5) 0.96662(19) 0.13204(6) 0.0284(4) Uani 1 1 d . . . . .
H45A H -0.098459 0.942491 0.096940 0.034 Uiso 1 1 calc R U . . .
C46 C -0.07526(5) 1.08925(19) 0.14675(7) 0.0277(3) Uani 1 1 d . . . . .
H46A H -0.062009 1.145324 0.121460 0.033 Uiso 1 1 calc R U . . .
C47 C -0.07286(5) 1.13158(18) 0.19756(6) 0.0254(3) Uani 1 1 d . . . . .
H47A H -0.058237 1.215020 0.207455 0.031 Uiso 1 1 calc R U . . .
C48 C -0.09283(5) 1.04630(17) 0.23314(6) 0.0211(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O1 1.4391(12) . ?
S O2 1.4355(12) . ?
S C1 1.7688(15) . ?
S C12 1.7727(15) . ?
N1 C19 1.3886(19) . ?
N1 C30 1.3920(19) . ?
N1 C18 1.425(2) . ?
N2 C37 1.393(2) . ?
N2 C48 1.395(2) . ?
N2 C36 1.425(2) . ?
C1 C2 1.382(2) . ?
C1 C6 1.394(2) . ?
C2 C3 1.400(2) . ?
C2 H2B 0.9500 . ?
C3 C4 1.403(2) . ?
C3 C13 1.486(2) . ?
C4 C5 1.385(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.470(2) . ?
C7 C8 1.386(2) . ?
C7 C12 1.393(2) . ?
C8 C9 1.383(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.401(2) . ?
C10 C31 1.484(2) . ?
C11 C12 1.383(2) . ?
C11 H11A 0.9500 . ?
C13 C14 1.396(2) . ?
C13 C18 1.402(2) . ?
C14 C15 1.386(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(2) . ?
C17 H17A 0.9500 . ?
C19 C20 1.387(2) . ?
C19 C24 1.409(2) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.446(2) . ?
C25 C30 1.412(2) . ?
C25 C26 1.400(2) . ?
C26 C27 1.387(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.403(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(2) . ?
C29 H29A 0.9500 . ?
C31 C32 1.402(2) . ?
C31 C36 1.406(2) . ?
C32 C33 1.383(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35A 0.9500 . ?
C37 C38 1.389(2) . ?
C37 C42 1.409(2) . ?
C38 C39 1.384(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.397(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.444(2) . ?
C43 C44 1.396(2) . ?
C43 C48 1.410(2) . ?
C44 C45 1.385(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.392(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.390(2) . ?
C47 H47A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S O2 117.12(8) . . ?
O1 S C1 110.37(7) . . ?
O2 S C1 111.64(7) . . ?
O1 S C12 110.55(7) . . ?
O2 S C12 111.52(7) . . ?
C1 S C12 93.09(7) . . ?
C19 N1 C30 108.60(13) . . ?
C19 N1 C18 125.22(13) . . ?
C30 N1 C18 126.18(13) . . ?
C37 N2 C48 108.31(13) . . ?
C37 N2 C36 125.81(14) . . ?
C48 N2 C36 125.88(14) . . ?
C2 C1 C6 123.12(13) . . ?
C2 C1 S 126.46(11) . . ?
C6 C1 S 110.37(11) . . ?
C1 C2 C3 118.19(13) . . ?
C1 C2 H2B 120.9 . . ?
C3 C2 H2B 120.9 . . ?
C2 C3 C4 119.06(13) . . ?
C2 C3 C13 119.67(13) . . ?
C4 C3 C13 121.25(13) . . ?
C5 C4 C3 121.90(14) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 119.20(14) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 118.51(13) . . ?
C1 C6 C7 113.01(13) . . ?
C5 C6 C7 128.37(13) . . ?
C8 C7 C12 118.53(14) . . ?
C8 C7 C6 127.85(13) . . ?
C12 C7 C6 113.51(13) . . ?
C9 C8 C7 119.11(14) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 122.17(14) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C11 C10 C9 118.88(14) . . ?
C11 C10 C31 120.96(13) . . ?
C9 C10 C31 119.88(13) . . ?
C12 C11 C10 117.84(13) . . ?
C12 C11 H11A 121.1 . . ?
C10 C11 H11A 121.1 . . ?
C11 C12 C7 123.39(13) . . ?
C11 C12 S 126.41(11) . . ?
C7 C12 S 110.01(11) . . ?
C14 C13 C18 118.10(14) . . ?
C14 C13 C3 119.37(14) . . ?
C18 C13 C3 122.52(13) . . ?
C15 C14 C13 121.04(15) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 119.98(16) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.02(15) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.10(16) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.73(14) . . ?
C17 C18 N1 118.78(14) . . ?
C13 C18 N1 120.44(13) . . ?
N1 C19 C20 128.63(15) . . ?
N1 C19 C24 109.22(14) . . ?
C20 C19 C24 122.14(15) . . ?
C21 C20 C19 117.09(17) . . ?
C21 C20 H20A 121.5 . . ?
C19 C20 H20A 121.5 . . ?
C20 C21 C22 121.79(17) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 120.83(16) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 118.75(16) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C23 C24 C19 119.40(15) . . ?
C23 C24 C25 134.09(15) . . ?
C19 C24 C25 106.51(13) . . ?
C30 C25 C26 119.16(15) . . ?
C30 C25 C24 106.94(13) . . ?
C26 C25 C24 133.89(15) . . ?
C27 C26 C25 118.69(16) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 121.04(16) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 121.35(16) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 117.41(15) . . ?
C28 C29 H29A 121.3 . . ?
C30 C29 H29A 121.3 . . ?
C29 C30 N1 128.94(14) . . ?
C29 C30 C25 122.33(14) . . ?
N1 C30 C25 108.73(13) . . ?
C32 C31 C36 117.77(14) . . ?
C32 C31 C10 119.63(14) . . ?
C36 C31 C10 122.47(14) . . ?
C33 C32 C31 121.31(16) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 120.18(16) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 119.70(16) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.30(16) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.69(15) . . ?
C35 C36 N2 118.95(14) . . ?
C31 C36 N2 120.35(14) . . ?
N2 C37 C38 128.84(15) . . ?
N2 C37 C42 109.05(14) . . ?
C38 C37 C42 122.10(15) . . ?
C37 C38 C39 117.25(17) . . ?
C37 C38 H38A 121.4 . . ?
C39 C38 H38A 121.4 . . ?
C38 C39 C40 121.57(18) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C41 C40 C39 120.92(18) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C42 118.82(16) . . ?
C40 C41 H41A 120.6 . . ?
C42 C41 H41A 120.6 . . ?
C41 C42 C37 119.33(15) . . ?
C41 C42 C43 133.80(15) . . ?
C37 C42 C43 106.86(14) . . ?
C44 C43 C48 119.42(15) . . ?
C44 C43 C42 133.77(15) . . ?
C48 C43 C42 106.79(14) . . ?
C43 C44 C45 118.88(16) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C46 C45 C44 120.76(16) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C47 121.70(16) . . ?
C45 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
C48 C47 C46 117.03(16) . . ?
C48 C47 H47A 121.5 . . ?
C46 C47 H47A 121.5 . . ?
C47 C48 N2 128.89(15) . . ?
C47 C48 C43 122.11(15) . . ?
N2 C48 C43 108.99(14) . . ?

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
O1 S C1 C2 63.75(15) . . . . ?
O2 S C1 C2 -68.36(15) . . . . ?
C12 S C1 C2 177.02(14) . . . . ?
O1 S C1 C6 -113.73(11) . . . . ?
O2 S C1 C6 114.17(11) . . . . ?
C12 S C1 C6 -0.46(12) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
S C1 C2 C3 -175.61(11) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C2 C3 C13 -178.67(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C13 C3 C4 C5 177.41(14) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C2 C1 C6 C5 -1.4(2) . . . . ?
S C1 C6 C5 176.20(11) . . . . ?
C2 C1 C6 C7 -177.92(14) . . . . ?
S C1 C6 C7 -0.35(16) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 176.04(14) . . . . ?
C1 C6 C7 C8 177.29(15) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C1 C6 C7 C12 1.28(19) . . . . ?
C5 C6 C7 C12 -174.86(15) . . . . ?
C12 C7 C8 C9 2.2(2) . . . . ?
C6 C7 C8 C9 -173.61(15) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 C11 -2.3(2) . . . . ?
C8 C9 C10 C31 171.66(15) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C31 C10 C11 C12 -172.12(14) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C10 C11 C12 S 175.15(12) . . . . ?
C8 C7 C12 C11 -2.8(2) . . . . ?
C6 C7 C12 C11 173.63(14) . . . . ?
C8 C7 C12 S -177.99(12) . . . . ?
C6 C7 C12 S -1.57(16) . . . . ?
O1 S C12 C11 -60.74(15) . . . . ?
O2 S C12 C11 71.42(15) . . . . ?
C1 S C12 C11 -173.85(14) . . . . ?
O1 S C12 C7 114.28(11) . . . . ?
O2 S C12 C7 -113.56(12) . . . . ?
C1 S C12 C7 1.17(12) . . . . ?
C2 C3 C13 C14 45.8(2) . . . . ?
C4 C3 C13 C14 -132.30(16) . . . . ?
C2 C3 C13 C18 -134.99(16) . . . . ?
C4 C3 C13 C18 46.9(2) . . . . ?
C18 C13 C14 C15 -0.3(2) . . . . ?
C3 C13 C14 C15 178.92(15) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C16 C17 C18 N1 178.71(15) . . . . ?
C14 C13 C18 C17 -1.0(2) . . . . ?
C3 C13 C18 C17 179.82(15) . . . . ?
C14 C13 C18 N1 -178.61(14) . . . . ?
C3 C13 C18 N1 2.2(2) . . . . ?
C19 N1 C18 C17 -110.33(18) . . . . ?
C30 N1 C18 C17 69.6(2) . . . . ?
C19 N1 C18 C13 67.3(2) . . . . ?
C30 N1 C18 C13 -112.71(17) . . . . ?
C30 N1 C19 C20 -179.24(16) . . . . ?
C18 N1 C19 C20 0.7(3) . . . . ?
C30 N1 C19 C24 -0.09(17) . . . . ?
C18 N1 C19 C24 179.88(14) . . . . ?
N1 C19 C20 C21 179.72(16) . . . . ?
C24 C19 C20 C21 0.7(2) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C22 C23 C24 C25 -179.22(17) . . . . ?
N1 C19 C24 C23 -179.79(13) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
N1 C19 C24 C25 -0.14(17) . . . . ?
C20 C19 C24 C25 179.08(15) . . . . ?
C23 C24 C25 C30 179.89(16) . . . . ?
C19 C24 C25 C30 0.31(16) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C19 C24 C25 C26 -178.53(16) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
C24 C25 C26 C27 179.96(16) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C28 C29 C30 N1 -179.74(15) . . . . ?
C28 C29 C30 C25 1.2(2) . . . . ?
C19 N1 C30 C29 -178.92(15) . . . . ?
C18 N1 C30 C29 1.1(2) . . . . ?
C19 N1 C30 C25 0.28(16) . . . . ?
C18 N1 C30 C25 -179.68(14) . . . . ?
C26 C25 C30 C29 -2.1(2) . . . . ?
C24 C25 C30 C29 178.90(14) . . . . ?
C26 C25 C30 N1 178.67(13) . . . . ?
C24 C25 C30 N1 -0.37(16) . . . . ?
C11 C10 C31 C32 42.1(2) . . . . ?
C9 C10 C31 C32 -131.70(16) . . . . ?
C11 C10 C31 C36 -142.02(16) . . . . ?
C9 C10 C31 C36 44.2(2) . . . . ?
C36 C31 C32 C33 -2.3(3) . . . . ?
C10 C31 C32 C33 173.82(16) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 1.6(3) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C34 C35 C36 N2 178.59(17) . . . . ?
C32 C31 C36 C35 2.3(2) . . . . ?
C10 C31 C36 C35 -173.67(16) . . . . ?
C32 C31 C36 N2 -176.69(15) . . . . ?
C10 C31 C36 N2 7.4(2) . . . . ?
C37 N2 C36 C35 -116.10(18) . . . . ?
C48 N2 C36 C35 65.0(2) . . . . ?
C37 N2 C36 C31 62.9(2) . . . . ?
C48 N2 C36 C31 -115.99(17) . . . . ?
C48 N2 C37 C38 -178.87(17) . . . . ?
C36 N2 C37 C38 2.1(3) . . . . ?
C48 N2 C37 C42 -0.07(17) . . . . ?
C36 N2 C37 C42 -179.11(14) . . . . ?
N2 C37 C38 C39 178.85(18) . . . . ?
C42 C37 C38 C39 0.2(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C37 0.4(3) . . . . ?
C40 C41 C42 C43 -178.01(18) . . . . ?
N2 C37 C42 C41 -179.25(14) . . . . ?
C38 C37 C42 C41 -0.4(2) . . . . ?
N2 C37 C42 C43 -0.46(17) . . . . ?
C38 C37 C42 C43 178.44(16) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C37 C42 C43 C44 -177.75(17) . . . . ?
C41 C42 C43 C48 179.34(18) . . . . ?
C37 C42 C43 C48 0.80(17) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?
C42 C43 C44 C45 179.18(16) . . . . ?
C43 C44 C45 C46 1.8(2) . . . . ?
C44 C45 C46 C47 -2.2(2) . . . . ?
C45 C46 C47 C48 -0.2(2) . . . . ?
C46 C47 C48 N2 -178.54(15) . . . . ?
C46 C47 C48 C43 2.8(2) . . . . ?
C37 N2 C48 C47 -178.20(15) . . . . ?
C36 N2 C48 C47 0.8(3) . . . . ?
C37 N2 C48 C43 0.59(17) . . . . ?
C36 N2 C48 C43 179.63(14) . . . . ?
C44 C43 C48 C47 -3.2(2) . . . . ?
C42 C43 C48 C47 178.03(14) . . . . ?
C44 C43 C48 N2 177.94(13) . . . . ?
C42 C43 C48 N2 -0.86(16) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.052



_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

