# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_6732
_database_code_depnum_ccdc_archive 'CCDC 2097700'
loop_
_audit_author_name
_audit_author_address
'Dong Ziyang'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-10-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H16 N2 O3 S'
_chemical_formula_sum            'C21 H16 N2 O3 S'
_chemical_formula_weight         376.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   13.0493(5)
_cell_length_b                   18.7474(5)
_cell_length_c                   16.2969(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.628(5)
_cell_angle_gamma                90.00
_cell_volume                     3680.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    113.15(10)
_cell_measurement_theta_max      29.0260
_cell_measurement_theta_min      3.2980
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34269
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8725
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772    0.0000 -150.0000 121

#__ type_ start__ end____ width___ exp.time_
  5 omega  -67.00  -40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.1085  -77.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210  178.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   89.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210 -178.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   51.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210   57.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00   29.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210    0.0000   90.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0421964000
_diffrn_orient_matrix_UB_12      -0.0198394000
_diffrn_orient_matrix_UB_13      -0.0070502000
_diffrn_orient_matrix_UB_21      0.0399804000
_diffrn_orient_matrix_UB_22      0.0139433000
_diffrn_orient_matrix_UB_23      0.0399735000
_diffrn_orient_matrix_UB_31      -0.0096026000
_diffrn_orient_matrix_UB_32      -0.0290568000
_diffrn_orient_matrix_UB_33      0.0240162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12018
_reflns_number_total             14400
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         14400
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.73228(6) 0.80090(3) 0.09828(5) 0.02529(16) Uani 1 1 d . . .
S1 S 0.83813(6) 0.96570(3) -0.01539(5) 0.02606(16) Uani 1 1 d . . .
S4 S 0.74003(6) 0.79172(3) 0.62021(5) 0.02523(16) Uani 1 1 d . . .
S3 S 0.86856(6) 0.96495(3) 0.49740(5) 0.02830(17) Uani 1 1 d . . .
O8 O 0.79957(16) 0.98762(10) 0.76808(13) 0.0320(5) Uani 1 1 d . . .
O4 O 1.00922(15) 0.81621(9) 0.36324(13) 0.0335(5) Uani 1 1 d . . .
C14 C 1.2024(2) 1.12324(13) 0.47956(19) 0.0235(6) Uani 1 1 d . . .
H14 H 1.2249 1.1702 0.4945 0.028 Uiso 1 1 calc R . .
O7 O 1.11742(17) 0.93895(10) 0.77195(14) 0.0388(5) Uani 1 1 d . . .
C75 C 1.0226(2) 0.73120(13) 1.00486(18) 0.0213(6) Uani 1 1 d . . .
C30 C 0.8114(2) 0.80062(13) 0.25978(18) 0.0212(6) Uani 1 1 d . . .
C74 C 0.9765(2) 0.75601(12) 0.91149(19) 0.0229(6) Uani 1 1 d . . .
H74 H 0.9905 0.7251 0.8684 0.028 Uiso 1 1 calc R . .
C15 C 1.1986(2) 1.07554(13) 0.54379(18) 0.0228(6) Uani 1 1 d . . .
N5 N 0.9696(2) 0.95633(11) 0.59629(16) 0.0290(6) Uani 1 1 d . . .
C78 C 1.0956(2) 0.68005(13) 1.17852(18) 0.0216(6) Uani 1 1 d . . .
O12 O 0.51534(15) 0.82213(9) 0.76719(12) 0.0295(5) Uani 1 1 d . . .
N1 N 0.94812(19) 0.95199(10) 0.07710(15) 0.0257(5) Uani 1 1 d . . .
C12 C 1.1376(2) 1.02961(13) 0.36887(19) 0.0242(6) Uani 1 1 d . . .
N4 N 1.1218(2) 0.64868(12) 0.82294(18) 0.0366(6) Uani 1 1 d . . .
C36 C 1.0832(2) 0.68889(13) 0.66162(18) 0.0234(6) Uani 1 1 d . . .
O3 O 0.67212(15) 1.03929(10) 0.16488(12) 0.0283(4) Uani 1 1 d . . .
C34 C 1.0514(2) 0.65914(13) 0.51039(19) 0.0232(6) Uani 1 1 d . . .
H34 H 1.0510 0.6259 0.4679 0.028 Uiso 1 1 calc R . .
O1 O 1.11797(16) 0.94062(10) 0.24747(14) 0.0362(5) Uani 1 1 d . . .
C50 C 0.8100(2) 0.97175(12) 0.62665(17) 0.0208(6) Uani 1 1 d . . .
C57 C 1.2044(2) 1.08264(13) 1.05994(18) 0.0241(6) Uani 1 1 d . . .
O5 O 0.70864(17) 0.76931(9) 0.38577(13) 0.0313(5) Uani 1 1 d . . .
C51 C 0.9278(2) 0.96119(12) 0.65808(18) 0.0218(6) Uani 1 1 d . . .
C28 C 0.6376(2) 0.78740(12) 0.14615(18) 0.0220(6) Uani 1 1 d . . .
N3 N 0.84243(19) 0.80796(11) 0.19209(15) 0.0253(5) Uani 1 1 d . . .
C54 C 1.1331(2) 1.03358(13) 0.88570(18) 0.0231(6) Uani 1 1 d . . .
C69 C 0.5165(2) 0.78623(13) 0.59388(17) 0.0221(6) Uani 1 1 d . . .
C77 C 1.0948(2) 0.63508(13) 1.11005(19) 0.0243(6) Uani 1 1 d . . .
H77 H 1.1184 0.5880 1.1223 0.029 Uiso 1 1 calc R . .
C27 C 0.5185(2) 0.78068(13) 0.09045(18) 0.0246(6) Uani 1 1 d . . .
O2 O 0.81362(18) 0.98710(11) 0.27394(13) 0.0391(5) Uani 1 1 d . . .
C72 C 0.7981(2) 0.79645(12) 0.78113(18) 0.0224(6) Uani 1 1 d . . .
C10 C 1.0065(2) 0.95500(12) 0.23781(19) 0.0241(6) Uani 1 1 d . . .
H10 H 0.9823 0.9320 0.2813 0.029 Uiso 1 1 calc R . .
O11 O 0.65062(17) 0.76919(10) 0.88184(14) 0.0354(5) Uani 1 1 d . . .
O6 O 0.54711(16) 0.74721(10) 0.27280(13) 0.0310(5) Uani 1 1 d . . .
C53 C 1.0920(2) 1.01018(13) 0.79083(19) 0.0253(6) Uani 1 1 d . . .
H53 H 1.0946 1.0467 0.7486 0.030 Uiso 1 1 calc R . .
C8 C 0.8078(2) 0.98350(12) 0.12662(17) 0.0198(6) Uani 1 1 d . . .
C55 C 1.1753(2) 1.10243(13) 0.90728(19) 0.0243(6) Uani 1 1 d . . .
H55 H 1.1797 1.1320 0.8629 0.029 Uiso 1 1 calc R . .
C7 C 0.7498(2) 0.98799(12) 0.03539(18) 0.0209(6) Uani 1 1 d . . .
C76 C 1.0590(2) 0.66053(13) 1.02420(19) 0.0227(6) Uani 1 1 d . . .
H76 H 1.0589 0.6305 0.9787 0.027 Uiso 1 1 calc R . .
C9 C 0.9206(2) 0.96232(12) 0.14677(18) 0.0213(6) Uani 1 1 d . . .
C52 C 1.0038(2) 0.95610(12) 0.75387(19) 0.0250(6) Uani 1 1 d . . .
H52 H 0.9722 0.9363 0.7946 0.030 Uiso 1 1 calc R . .
C33 C 1.0216(2) 0.72951(13) 0.48527(18) 0.0211(6) Uani 1 1 d . . .
C13 C 1.1720(2) 1.09943(14) 0.39265(19) 0.0245(6) Uani 1 1 d . . .
H13 H 1.1746 1.1309 0.3494 0.029 Uiso 1 1 calc R . .
C39 C 1.1066(2) 0.66706(14) 0.7521(2) 0.0288(7) Uani 1 1 d . . .
C71 C 0.6793(2) 0.79431(13) 0.74896(18) 0.0227(6) Uani 1 1 d . . .
C81 C 1.1274(2) 0.65406(13) 1.2680(2) 0.0264(7) Uani 1 1 d . . .
C49 C 0.7635(2) 0.97446(12) 0.53483(18) 0.0221(6) Uani 1 1 d . . .
C56 C 1.2109(2) 1.12730(13) 0.99361(19) 0.0244(6) Uani 1 1 d . . .
H56 H 1.2388 1.1733 1.0074 0.029 Uiso 1 1 calc R . .
N2 N 1.2357(2) 1.12221(11) 0.70230(17) 0.0310(6) Uani 1 1 d . . .
N6 N 1.2603(2) 1.12888(11) 1.22126(17) 0.0306(6) Uani 1 1 d . . .
C18 C 1.2204(2) 1.10098(13) 0.63223(19) 0.0223(6) Uani 1 1 d . . .
C60 C 1.2360(2) 1.10899(13) 1.1492(2) 0.0243(6) Uani 1 1 d . . .
O10 O 0.98018(17) 0.83193(9) 0.89704(13) 0.0345(5) Uani 1 1 d . . .
O9 O 0.64166(15) 0.97669(9) 0.64787(12) 0.0276(4) Uani 1 1 d . . .
C79 C 1.0628(2) 0.75189(13) 1.15995(19) 0.0258(6) Uani 1 1 d . . .
H79 H 1.0652 0.7825 1.2056 0.031 Uiso 1 1 calc R . .
C38 C 1.0279(2) 0.78011(13) 0.54957(19) 0.0283(7) Uani 1 1 d . . .
H38 H 1.0122 0.8276 0.5332 0.034 Uiso 1 1 calc R . .
C17 C 1.1396(2) 0.98170(13) 0.43518(18) 0.0247(6) Uani 1 1 d . . .
H17 H 1.1208 0.9342 0.4207 0.030 Uiso 1 1 calc R . .
C40 C 0.6528(2) 0.76815(12) 0.30660(19) 0.0239(6) Uani 1 1 d . . .
C59 C 1.1284(2) 0.98891(13) 0.95270(19) 0.0267(6) Uani 1 1 d . . .
H59 H 1.1015 0.9427 0.9389 0.032 Uiso 1 1 calc R . .
C70 C 0.6335(2) 0.79178(12) 0.65651(18) 0.0225(6) Uani 1 1 d . . .
N8 N 1.1501(2) 0.63443(12) 1.33937(18) 0.0343(6) Uani 1 1 d . . .
C16 C 1.1693(2) 1.00421(13) 0.52236(19) 0.0249(6) Uani 1 1 d . . .
H16 H 1.1698 0.9722 0.5661 0.030 Uiso 1 1 calc R . .
C19 C 0.7669(2) 1.00235(13) 0.19650(19) 0.0252(6) Uani 1 1 d . . .
C58 C 1.1635(2) 1.01290(13) 1.03916(19) 0.0248(6) Uani 1 1 d . . .
H58 H 1.1601 0.9830 1.0836 0.030 Uiso 1 1 calc R . .
C73 C 0.8731(2) 0.79957(13) 0.87618(18) 0.0244(6) Uani 1 1 d . . .
H73 H 0.8374 0.8093 0.9181 0.029 Uiso 1 1 calc R . .
C80 C 1.0273(2) 0.77630(13) 1.07442(18) 0.0255(6) Uani 1 1 d . . .
H80 H 1.0060 0.8237 1.0624 0.031 Uiso 1 1 calc R . .
C29 C 0.6953(2) 0.78766(12) 0.23748(17) 0.0208(6) Uani 1 1 d . . .
C11 C 1.0931(2) 1.00984(13) 0.27340(19) 0.0249(6) Uani 1 1 d . . .
H11 H 1.0899 1.0488 0.2324 0.030 Uiso 1 1 calc R . .
C6 C 0.6321(2) 1.00491(12) -0.01908(18) 0.0235(6) Uani 1 1 d . . .
C32 C 0.9783(2) 0.74767(13) 0.38892(19) 0.0234(6) Uani 1 1 d . . .
H32 H 0.9737 0.7079 0.3487 0.028 Uiso 1 1 calc R . .
C1 C 0.6059(2) 1.05790(13) -0.08314(18) 0.0284(7) Uani 1 1 d . . .
H1 H 0.6621 1.0837 -0.0913 0.034 Uiso 1 1 calc R . .
C37 C 1.0570(2) 0.76057(13) 0.6369(2) 0.0298(7) Uani 1 1 d . . .
H37 H 1.0595 0.7944 0.6793 0.036 Uiso 1 1 calc R . .
C61 C 0.7522(2) 0.97931(12) 0.68854(19) 0.0230(6) Uani 1 1 d . . .
C4 C 0.4369(2) 0.98123(15) -0.06051(19) 0.0338(7) Uani 1 1 d . . .
H4 H 0.3803 0.9554 -0.0529 0.041 Uiso 1 1 calc R . .
C31 C 0.8951(2) 0.80474(13) 0.35198(18) 0.0245(6) Uani 1 1 d . . .
H31 H 0.8713 0.8292 0.3948 0.029 Uiso 1 1 calc R . .
C22 C 0.4808(2) 0.72789(14) 0.02507(19) 0.0304(7) Uani 1 1 d . . .
H22 H 0.5312 0.6965 0.0166 0.036 Uiso 1 1 calc R . .
C24 C 0.2940(3) 0.76907(18) -0.0167(2) 0.0432(9) Uani 1 1 d . . .
H24 H 0.2189 0.7654 -0.0524 0.052 Uiso 1 1 calc R . .
C64 C 0.4722(2) 0.83695(14) 0.52656(18) 0.0278(7) Uani 1 1 d . . .
H64 H 0.5168 0.8737 0.5206 0.033 Uiso 1 1 calc R . .
C82 C 0.6165(2) 0.79333(13) 0.80727(18) 0.0248(6) Uani 1 1 d . . .
C66 C 0.2949(2) 0.77809(15) 0.4762(2) 0.0350(7) Uani 1 1 d . . .
H66 H 0.2209 0.7755 0.4373 0.042 Uiso 1 1 calc R . .
C5 C 0.5462(2) 0.96685(14) -0.00822(19) 0.0302(7) Uani 1 1 d . . .
H5 H 0.5630 0.9314 0.0348 0.036 Uiso 1 1 calc R . .
C2 C 0.4951(3) 1.07246(15) -0.13529(19) 0.0325(7) Uani 1 1 d . . .
H2 H 0.4775 1.1084 -0.1778 0.039 Uiso 1 1 calc R . .
C44 C 0.4950(3) 0.93592(16) 0.3443(2) 0.0393(8) Uani 1 1 d . . .
H44 H 0.4659 0.9006 0.3015 0.047 Uiso 1 1 calc R . .
C43 C 0.6036(3) 0.93065(14) 0.40482(18) 0.0297(7) Uani 1 1 d . . .
H43 H 0.6470 0.8920 0.4023 0.036 Uiso 1 1 calc R . .
C68 C 0.4481(3) 0.73131(14) 0.5998(2) 0.0348(7) Uani 1 1 d . . .
H68 H 0.4768 0.6966 0.6435 0.042 Uiso 1 1 calc R . .
C48 C 0.6481(2) 0.98294(13) 0.46947(18) 0.0241(6) Uani 1 1 d . . .
C25 C 0.3305(3) 0.82174(17) 0.0472(2) 0.0436(8) Uani 1 1 d . . .
H25 H 0.2796 0.8534 0.0543 0.052 Uiso 1 1 calc R . .
C26 C 0.4416(2) 0.82784(15) 0.1007(2) 0.0351(7) Uani 1 1 d . . .
H26 H 0.4652 0.8635 0.1436 0.042 Uiso 1 1 calc R . .
C67 C 0.3386(3) 0.72735(16) 0.5420(2) 0.0410(8) Uani 1 1 d . . .
H67 H 0.2939 0.6904 0.5473 0.049 Uiso 1 1 calc R . .
C65 C 0.3614(2) 0.83256(15) 0.4685(2) 0.0340(7) Uani 1 1 d . . .
H65 H 0.3322 0.8667 0.4241 0.041 Uiso 1 1 calc R . .
C20 C 0.6257(3) 1.06177(17) 0.2286(2) 0.0372(8) Uani 1 1 d . . .
H20A H 0.6713 1.0989 0.2668 0.045 Uiso 1 1 calc R . .
H20B H 0.6227 1.0218 0.2654 0.045 Uiso 1 1 calc R . .
C83 C 0.4403(2) 0.81695(17) 0.8143(2) 0.0384(8) Uani 1 1 d . . .
H83A H 0.4703 0.8430 0.8699 0.046 Uiso 1 1 calc R . .
H83B H 0.4308 0.7675 0.8273 0.046 Uiso 1 1 calc R . .
C47 C 0.5827(3) 1.04129(15) 0.4710(2) 0.0351(7) Uani 1 1 d . . .
H47 H 0.6120 1.0771 0.5130 0.042 Uiso 1 1 calc R . .
C3 C 0.4117(3) 1.03418(15) -0.12428(19) 0.0322(7) Uani 1 1 d . . .
H3 H 0.3380 1.0439 -0.1599 0.039 Uiso 1 1 calc R . .
C41 C 0.5023(3) 0.72316(17) 0.3372(2) 0.0393(8) Uani 1 1 d . . .
H41A H 0.5126 0.7596 0.3820 0.047 Uiso 1 1 calc R . .
H41B H 0.5398 0.6800 0.3665 0.047 Uiso 1 1 calc R . .
C46 C 0.4746(3) 1.04608(16) 0.4101(2) 0.0434(9) Uani 1 1 d . . .
H46 H 0.4314 1.0852 0.4115 0.052 Uiso 1 1 calc R . .
C45 C 0.4294(3) 0.99300(17) 0.3466(2) 0.0429(9) Uani 1 1 d . . .
H45 H 0.3561 0.9960 0.3063 0.051 Uiso 1 1 calc R . .
C21 C 0.5114(3) 1.08934(18) 0.1772(2) 0.0458(9) Uani 1 1 d . . .
H21A H 0.5153 1.1284 0.1404 0.069 Uiso 1 1 calc R . .
H21B H 0.4789 1.1054 0.2177 0.069 Uiso 1 1 calc R . .
H21C H 0.4667 1.0520 0.1405 0.069 Uiso 1 1 calc R . .
C23 C 0.3684(3) 0.72220(17) -0.0274(2) 0.0396(8) Uani 1 1 d . . .
H23 H 0.3435 0.6864 -0.0700 0.047 Uiso 1 1 calc R . .
C63 C 0.4604(3) 0.99810(18) 0.6458(2) 0.0493(9) Uani 1 1 d . . .
H63A H 0.4517 1.0363 0.6044 0.074 Uiso 1 1 calc R . .
H63B H 0.4184 1.0085 0.6815 0.074 Uiso 1 1 calc R . .
H63C H 0.4341 0.9544 0.6139 0.074 Uiso 1 1 calc R . .
C84 C 0.3316(3) 0.84806(19) 0.7557(2) 0.0528(9) Uani 1 1 d . . .
H84A H 0.3026 0.8219 0.7009 0.079 Uiso 1 1 calc R . .
H84B H 0.3418 0.8971 0.7434 0.079 Uiso 1 1 calc R . .
H84C H 0.2803 0.8453 0.7849 0.079 Uiso 1 1 calc R . .
C62 C 0.5804(2) 0.99045(15) 0.7046(2) 0.0327(7) Uani 1 1 d . . .
H62A H 0.6072 1.0338 0.7386 0.039 Uiso 1 1 calc R . .
H62B H 0.5903 0.9513 0.7458 0.039 Uiso 1 1 calc R . .
C42 C 0.3820(3) 0.7091(2) 0.2875(3) 0.0591(10) Uani 1 1 d . . .
H42A H 0.3729 0.6743 0.2419 0.089 Uiso 1 1 calc R . .
H42B H 0.3454 0.7526 0.2608 0.089 Uiso 1 1 calc R . .
H42C H 0.3501 0.6913 0.3276 0.089 Uiso 1 1 calc R . .
N7 N 0.84150(18) 0.79635(11) 0.71967(15) 0.0257(5) Uani 1 1 d . . .
C35 C 1.0816(2) 0.63834(13) 0.59800(19) 0.0252(7) Uani 1 1 d . . .
H35 H 1.1008 0.5912 0.6145 0.030 Uiso 1 1 calc R . .


_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
S2 C28 1.715(3) . ?
S2 N3 1.652(2) . ?
S1 N1 1.653(2) . ?
S1 C7 1.710(3) . ?
S4 C70 1.708(3) . ?
S4 N7 1.654(2) . ?
S3 N5 1.652(2) . ?
S3 C49 1.711(3) . ?
O8 C61 1.212(3) . ?
O4 C32 1.455(3) . ?
O4 C31 1.444(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(4) . ?
C14 C13 1.389(4) . ?
O7 C53 1.438(3) . ?
O7 C52 1.432(3) . ?
C75 C74 1.480(4) . ?
C75 C76 1.402(3) . ?
C75 C80 1.396(4) . ?
C30 N3 1.321(3) . ?
C30 C29 1.436(3) . ?
C30 C31 1.481(4) . ?
C74 H74 0.9800 . ?
C74 O10 1.446(3) . ?
C74 C73 1.490(4) . ?
C15 C18 1.439(4) . ?
C15 C16 1.398(3) . ?
N5 C51 1.320(3) . ?
C78 C77 1.395(4) . ?
C78 C81 1.439(4) . ?
C78 C79 1.410(3) . ?
O12 C82 1.341(3) . ?
O12 C83 1.462(3) . ?
N1 C9 1.330(3) . ?
C12 C13 1.390(4) . ?
C12 C17 1.397(4) . ?
C12 C11 1.483(4) . ?
N4 C39 1.147(4) . ?
C36 C39 1.444(4) . ?
C36 C37 1.407(4) . ?
C36 C35 1.399(4) . ?
O3 C19 1.336(3) . ?
O3 C20 1.451(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(3) . ?
C34 C35 1.383(4) . ?
O1 C10 1.428(3) . ?
O1 C11 1.440(3) . ?
C50 C51 1.435(4) . ?
C50 C49 1.382(4) . ?
C50 C61 1.481(4) . ?
C57 C56 1.395(4) . ?
C57 C60 1.438(4) . ?
C57 C58 1.403(3) . ?
O5 C40 1.213(3) . ?
C51 C52 1.496(4) . ?
C28 C27 1.473(4) . ?
C28 C29 1.386(4) . ?
C54 C53 1.494(4) . ?
C54 C55 1.394(4) . ?
C54 C59 1.396(4) . ?
C69 C70 1.477(4) . ?
C69 C64 1.398(4) . ?
C69 C68 1.390(4) . ?
C77 H77 0.9300 . ?
C77 C76 1.379(4) . ?
C27 C22 1.398(4) . ?
C27 C26 1.395(4) . ?
O2 C19 1.206(3) . ?
C72 C71 1.432(4) . ?
C72 C73 1.482(4) . ?
C72 N7 1.327(3) . ?
C10 H10 0.9800 . ?
C10 C9 1.482(4) . ?
C10 C11 1.472(3) . ?
O11 C82 1.210(3) . ?
O6 C40 1.332(3) . ?
O6 C41 1.456(3) . ?
C53 H53 0.9800 . ?
C53 C52 1.477(4) . ?
C8 C7 1.387(4) . ?
C8 C9 1.436(4) . ?
C8 C19 1.475(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(4) . ?
C7 C6 1.483(4) . ?
C76 H76 0.9300 . ?
C52 H52 0.9800 . ?
C33 C38 1.392(4) . ?
C33 C32 1.489(4) . ?
C13 H13 0.9300 . ?
C71 C70 1.392(4) . ?
C71 C82 1.475(4) . ?
C81 N8 1.145(4) . ?
C49 C48 1.481(4) . ?
C56 H56 0.9300 . ?
N2 C18 1.152(3) . ?
N6 C60 1.155(3) . ?
O10 C73 1.439(3) . ?
O9 C61 1.336(3) . ?
O9 C62 1.459(3) . ?
C79 H79 0.9300 . ?
C79 C80 1.367(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.374(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(4) . ?
C40 C29 1.480(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.379(4) . ?
C16 H16 0.9300 . ?
C58 H58 0.9300 . ?
C73 H73 0.9800 . ?
C80 H80 0.9300 . ?
C11 H11 0.9800 . ?
C6 C1 1.385(3) . ?
C6 C5 1.396(4) . ?
C32 H32 0.9800 . ?
C32 C31 1.477(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(4) . ?
C37 H37 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C4 C3 1.382(4) . ?
C31 H31 0.9800 . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C24 C23 1.370(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.393(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(4) . ?
C66 C65 1.377(4) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.384(4) . ?
C44 C45 1.380(4) . ?
C43 H43 0.9300 . ?
C43 C48 1.392(4) . ?
C68 H68 0.9300 . ?
C68 C67 1.379(4) . ?
C48 C47 1.393(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C67 H67 0.9300 . ?
C65 H65 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.494(4) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.490(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.381(4) . ?
C3 H3 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.487(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.393(4) . ?
C45 H45 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C62 1.495(4) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 S2 C28 96.51(12) . . ?
N1 S1 C7 96.15(12) . . ?
N7 S4 C70 96.44(12) . . ?
N5 S3 C49 96.37(13) . . ?
C31 O4 C32 61.25(16) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(2) . . ?
C52 O7 C53 61.95(16) . . ?
C76 C75 C74 119.8(2) . . ?
C80 C75 C74 121.2(2) . . ?
C80 C75 C76 119.0(3) . . ?
N3 C30 C29 116.0(2) . . ?
N3 C30 C31 119.9(2) . . ?
C29 C30 C31 124.1(2) . . ?
C75 C74 H74 115.9 . . ?
C75 C74 C73 121.2(2) . . ?
O10 C74 C75 116.8(2) . . ?
O10 C74 H74 115.9 . . ?
O10 C74 C73 58.64(16) . . ?
C73 C74 H74 115.9 . . ?
C14 C15 C18 119.3(2) . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 C18 119.8(2) . . ?
C51 N5 S3 109.15(19) . . ?
C77 C78 C81 121.1(2) . . ?
C77 C78 C79 119.8(3) . . ?
C79 C78 C81 119.1(2) . . ?
C82 O12 C83 116.8(2) . . ?
C9 N1 S1 109.34(18) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 C11 118.8(3) . . ?
C17 C12 C11 122.3(2) . . ?
C37 C36 C39 119.7(2) . . ?
C35 C36 C39 120.1(2) . . ?
C35 C36 C37 120.1(3) . . ?
C19 O3 C20 117.0(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C10 O1 C11 61.79(16) . . ?
C51 C50 C61 121.8(2) . . ?
C49 C50 C51 110.8(2) . . ?
C49 C50 C61 127.4(2) . . ?
C56 C57 C60 119.9(2) . . ?
C56 C57 C58 120.2(3) . . ?
C58 C57 C60 119.9(3) . . ?
N5 C51 C50 116.0(2) . . ?
N5 C51 C52 119.2(2) . . ?
C50 C51 C52 124.8(2) . . ?
C27 C28 S2 120.4(2) . . ?
C29 C28 S2 107.4(2) . . ?
C29 C28 C27 132.1(2) . . ?
C30 N3 S2 109.11(18) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C59 119.3(3) . . ?
C59 C54 C53 121.8(2) . . ?
C64 C69 C70 120.0(2) . . ?
C68 C69 C70 121.6(2) . . ?
C68 C69 C64 118.4(3) . . ?
C78 C77 H77 120.1 . . ?
C76 C77 C78 119.9(2) . . ?
C76 C77 H77 120.1 . . ?
C22 C27 C28 120.5(2) . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 C22 118.8(3) . . ?
C71 C72 C73 124.8(2) . . ?
N7 C72 C71 116.1(2) . . ?
N7 C72 C73 119.1(2) . . ?
O1 C10 H10 115.8 . . ?
O1 C10 C9 118.3(2) . . ?
O1 C10 C11 59.50(16) . . ?
C9 C10 H10 115.8 . . ?
C11 C10 H10 115.8 . . ?
C11 C10 C9 120.0(2) . . ?
C40 O6 C41 115.6(2) . . ?
O7 C53 C54 118.3(2) . . ?
O7 C53 H53 115.2 . . ?
O7 C53 C52 58.84(16) . . ?
C54 C53 H53 115.2 . . ?
C52 C53 C54 122.5(2) . . ?
C52 C53 H53 115.2 . . ?
C7 C8 C9 110.5(2) . . ?
C7 C8 C19 127.1(2) . . ?
C9 C8 C19 122.3(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C8 C7 S1 108.2(2) . . ?
C8 C7 C6 131.8(2) . . ?
C6 C7 S1 119.9(2) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(3) . . ?
C77 C76 H76 119.7 . . ?
N1 C9 C10 119.6(2) . . ?
N1 C9 C8 115.8(2) . . ?
C8 C9 C10 124.6(2) . . ?
O7 C52 C51 116.6(2) . . ?
O7 C52 C53 59.21(17) . . ?
O7 C52 H52 116.6 . . ?
C51 C52 H52 116.6 . . ?
C53 C52 C51 118.8(2) . . ?
C53 C52 H52 116.6 . . ?
C34 C33 C38 119.7(3) . . ?
C34 C33 C32 118.5(2) . . ?
C38 C33 C32 121.8(2) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N4 C39 C36 177.8(3) . . ?
C72 C71 C82 123.7(2) . . ?
C70 C71 C72 110.6(2) . . ?
C70 C71 C82 125.7(2) . . ?
N8 C81 C78 178.0(3) . . ?
C50 C49 S3 107.7(2) . . ?
C50 C49 C48 133.1(2) . . ?
C48 C49 S3 119.2(2) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 C57 119.3(2) . . ?
C55 C56 H56 120.3 . . ?
N2 C18 C15 178.4(3) . . ?
N6 C60 C57 178.5(3) . . ?
C73 O10 C74 62.20(16) . . ?
C61 O9 C62 115.4(2) . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.6(3) . . ?
C80 C79 H79 120.2 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
O5 C40 O6 123.2(3) . . ?
O5 C40 C29 123.9(3) . . ?
O6 C40 C29 112.9(2) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 C54 120.4(2) . . ?
C58 C59 H59 119.8 . . ?
C69 C70 S4 121.5(2) . . ?
C71 C70 S4 107.8(2) . . ?
C71 C70 C69 130.6(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
O3 C19 C8 112.5(2) . . ?
O2 C19 O3 123.2(3) . . ?
O2 C19 C8 124.3(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C74 C73 H73 115.8 . . ?
C72 C73 C74 121.2(2) . . ?
C72 C73 H73 115.8 . . ?
O10 C73 C74 59.15(16) . . ?
O10 C73 C72 117.1(2) . . ?
O10 C73 H73 115.8 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.1(2) . . ?
C79 C80 H80 119.4 . . ?
C30 C29 C40 121.1(2) . . ?
C28 C29 C30 110.9(2) . . ?
C28 C29 C40 127.5(2) . . ?
C12 C11 H11 115.2 . . ?
O1 C11 C12 119.5(2) . . ?
O1 C11 C10 58.70(15) . . ?
O1 C11 H11 115.2 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 115.2 . . ?
C1 C6 C7 120.2(2) . . ?
C1 C6 C5 119.0(3) . . ?
C5 C6 C7 120.8(2) . . ?
O4 C32 C33 118.1(2) . . ?
O4 C32 H32 115.6 . . ?
O4 C32 C31 59.00(15) . . ?
C33 C32 H32 115.6 . . ?
C31 C32 C33 121.1(2) . . ?
C31 C32 H32 115.6 . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.8(3) . . ?
C2 C1 H1 120.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
O8 C61 C50 123.8(3) . . ?
O8 C61 O9 123.0(3) . . ?
O9 C61 C50 113.2(2) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
O4 C31 C30 117.3(2) . . ?
O4 C31 C32 59.75(16) . . ?
O4 C31 H31 115.7 . . ?
C30 C31 H31 115.7 . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 115.7 . . ?
C27 C22 H22 120.0 . . ?
C23 C22 C27 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C69 C64 H64 120.0 . . ?
C65 C64 C69 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
O12 C82 C71 111.6(2) . . ?
O11 C82 O12 123.5(2) . . ?
O11 C82 C71 124.8(2) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(3) . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C48 120.3(3) . . ?
C48 C43 H43 119.9 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.1(3) . . ?
C67 C68 H68 119.4 . . ?
C43 C48 C49 118.8(2) . . ?
C43 C48 C47 119.1(3) . . ?
C47 C48 C49 122.1(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.8 . . ?
O3 C20 H20A 110.2 . . ?
O3 C20 H20B 110.2 . . ?
O3 C20 C21 107.5(2) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
O12 C83 H83A 110.2 . . ?
O12 C83 H83B 110.2 . . ?
O12 C83 C84 107.6(3) . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
O6 C41 H41A 110.3 . . ?
O6 C41 H41B 110.3 . . ?
O6 C41 C42 107.1(3) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C47 C46 H46 119.6 . . ?
C47 C46 C45 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O9 C62 C63 107.8(2) . . ?
O9 C62 H62A 110.1 . . ?
O9 C62 H62B 110.1 . . ?
C63 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C72 N7 S4 109.04(18) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H35 120.3 . . ?

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
S2 C28 C27 C22 57.7(3) . . . . ?
S2 C28 C27 C26 -120.8(2) . . . . ?
S2 C28 C29 C30 1.4(3) . . . . ?
S2 C28 C29 C40 -170.6(2) . . . . ?
S1 N1 C9 C10 -178.41(17) . . . . ?
S1 N1 C9 C8 -1.2(3) . . . . ?
S1 C7 C6 C1 -55.6(3) . . . . ?
S1 C7 C6 C5 122.9(2) . . . . ?
S3 N5 C51 C50 0.4(3) . . . . ?
S3 N5 C51 C52 -179.08(17) . . . . ?
S3 C49 C48 C43 56.7(3) . . . . ?
S3 C49 C48 C47 -123.6(3) . . . . ?
O4 C32 C31 C30 105.6(3) . . . . ?
C14 C15 C18 N2 69(11) . . . . ?
C14 C15 C16 C17 -2.5(4) . . . . ?
O7 C53 C52 C51 -105.5(3) . . . . ?
C75 C74 O10 C73 -111.9(3) . . . . ?
C75 C74 C73 C72 -150.7(2) . . . . ?
C75 C74 C73 O10 104.4(3) . . . . ?
C74 C75 C76 C77 -175.4(2) . . . . ?
C74 C75 C80 C79 175.4(2) . . . . ?
C74 O10 C73 C72 -111.9(3) . . . . ?
C15 C14 C13 C12 0.3(4) . . . . ?
N5 S3 C49 C50 0.86(19) . . . . ?
N5 S3 C49 C48 -178.73(18) . . . . ?
N5 C51 C52 O7 -6.1(3) . . . . ?
N5 C51 C52 C53 61.7(3) . . . . ?
C78 C77 C76 C75 -0.4(4) . . . . ?
C78 C79 C80 C75 0.3(4) . . . . ?
N1 S1 C7 C8 -0.84(19) . . . . ?
N1 S1 C7 C6 -178.58(19) . . . . ?
C12 C17 C16 C15 -0.7(4) . . . . ?
C34 C33 C38 C37 -3.8(4) . . . . ?
C34 C33 C32 O4 -143.1(2) . . . . ?
C34 C33 C32 C31 148.0(3) . . . . ?
O1 C10 C9 N1 3.2(3) . . . . ?
O1 C10 C9 C8 -173.6(2) . . . . ?
O1 C10 C11 C12 -107.7(3) . . . . ?
C50 C51 C52 O7 174.4(2) . . . . ?
C50 C51 C52 C53 -117.8(3) . . . . ?
C50 C49 C48 C43 -122.7(3) . . . . ?
C50 C49 C48 C47 57.0(4) . . . . ?
O5 C40 C29 C30 8.3(4) . . . . ?
O5 C40 C29 C28 179.6(2) . . . . ?
C51 C50 C49 S3 -0.7(2) . . . . ?
C51 C50 C49 C48 178.8(2) . . . . ?
C51 C50 C61 O8 11.2(4) . . . . ?
C51 C50 C61 O9 -169.4(2) . . . . ?
C28 S2 N3 C30 -0.08(18) . . . . ?
C28 C27 C22 C23 -179.7(2) . . . . ?
C28 C27 C26 C25 179.0(3) . . . . ?
N3 S2 C28 C27 177.02(19) . . . . ?
N3 S2 C28 C29 -0.80(19) . . . . ?
N3 C30 C29 C28 -1.6(3) . . . . ?
N3 C30 C29 C40 171.0(2) . . . . ?
N3 C30 C31 O4 -0.6(3) . . . . ?
N3 C30 C31 C32 -70.0(3) . . . . ?
C54 C53 C52 O7 -105.7(3) . . . . ?
C54 C53 C52 C51 148.8(2) . . . . ?
C54 C55 C56 C57 0.1(4) . . . . ?
C54 C59 C58 C57 -0.1(4) . . . . ?
C69 C64 C65 C66 -0.6(4) . . . . ?
C69 C68 C67 C66 0.5(5) . . . . ?
C77 C78 C81 N8 -136(9) . . . . ?
C77 C78 C79 C80 1.9(4) . . . . ?
C27 C28 C29 C30 -176.1(2) . . . . ?
C27 C28 C29 C40 11.9(4) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
C72 C71 C70 S4 0.4(3) . . . . ?
C72 C71 C70 C69 177.3(2) . . . . ?
C72 C71 C82 O12 152.6(2) . . . . ?
C72 C71 C82 O11 -28.0(4) . . . . ?
C10 O1 C11 C12 110.7(3) . . . . ?
O6 C40 C29 C30 -170.0(2) . . . . ?
O6 C40 C29 C28 1.3(4) . . . . ?
C53 O7 C52 C51 109.2(3) . . . . ?
C53 C54 C55 C56 177.8(2) . . . . ?
C53 C54 C59 C58 -177.8(3) . . . . ?
C8 C7 C6 C1 127.3(3) . . . . ?
C8 C7 C6 C5 -54.2(4) . . . . ?
C55 C54 C53 O7 139.2(3) . . . . ?
C55 C54 C53 C52 -151.5(3) . . . . ?
C55 C54 C59 C58 1.0(4) . . . . ?
C7 S1 N1 C9 1.20(18) . . . . ?
C7 C8 C9 N1 0.6(3) . . . . ?
C7 C8 C9 C10 177.6(2) . . . . ?
C7 C8 C19 O3 -13.1(4) . . . . ?
C7 C8 C19 O2 167.7(3) . . . . ?
C7 C6 C1 C2 178.7(2) . . . . ?
C7 C6 C5 C4 -178.2(3) . . . . ?
C76 C75 C74 O10 -157.0(2) . . . . ?
C76 C75 C74 C73 135.0(3) . . . . ?
C76 C75 C80 C79 -2.4(4) . . . . ?
C9 C10 C11 C12 145.2(3) . . . . ?
C9 C10 C11 O1 -107.1(3) . . . . ?
C9 C8 C7 S1 0.3(2) . . . . ?
C9 C8 C7 C6 177.6(2) . . . . ?
C9 C8 C19 O3 162.0(2) . . . . ?
C9 C8 C19 O2 -17.2(4) . . . . ?
C52 O7 C53 C54 112.8(3) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C33 C38 C37 C36 1.4(4) . . . . ?
C33 C32 C31 O4 106.2(3) . . . . ?
C33 C32 C31 C30 -148.2(2) . . . . ?
C13 C14 C15 C18 -174.6(3) . . . . ?
C13 C14 C15 C16 2.7(4) . . . . ?
C13 C12 C17 C16 3.6(4) . . . . ?
C13 C12 C11 O1 143.0(2) . . . . ?
C13 C12 C11 C10 -147.8(3) . . . . ?
C39 C36 C37 C38 -175.8(3) . . . . ?
C39 C36 C35 C34 175.4(3) . . . . ?
C71 C72 C73 C74 137.9(3) . . . . ?
C71 C72 C73 O10 -153.4(2) . . . . ?
C71 C72 N7 S4 -1.3(3) . . . . ?
C81 C78 C77 C76 176.9(3) . . . . ?
C81 C78 C79 C80 -176.9(3) . . . . ?
C49 S3 N5 C51 -0.74(19) . . . . ?
C49 C50 C51 N5 0.2(3) . . . . ?
C49 C50 C51 C52 179.7(2) . . . . ?
C49 C50 C61 O8 -167.9(2) . . . . ?
C49 C50 C61 O9 11.6(3) . . . . ?
C49 C48 C47 C46 -178.4(3) . . . . ?
C56 C57 C60 N6 168(13) . . . . ?
C56 C57 C58 C59 -0.8(4) . . . . ?
C18 C15 C16 C17 174.7(2) . . . . ?
C60 C57 C56 C55 -177.0(3) . . . . ?
C60 C57 C58 C59 177.0(3) . . . . ?
O10 C74 C73 C72 104.9(3) . . . . ?
C79 C78 C77 C76 -1.8(4) . . . . ?
C79 C78 C81 N8 43(9) . . . . ?
C38 C33 C32 O4 39.9(4) . . . . ?
C38 C33 C32 C31 -29.0(4) . . . . ?
C17 C12 C13 C14 -3.4(4) . . . . ?
C17 C12 C11 O1 -41.2(4) . . . . ?
C17 C12 C11 C10 28.0(4) . . . . ?
C40 O6 C41 C42 174.6(2) . . . . ?
C59 C54 C53 O7 -42.0(4) . . . . ?
C59 C54 C53 C52 27.3(4) . . . . ?
C59 C54 C55 C56 -1.0(4) . . . . ?
C70 S4 N7 C72 1.34(19) . . . . ?
C70 C69 C64 C65 -178.8(2) . . . . ?
C70 C69 C68 C67 178.8(3) . . . . ?
C70 C71 C82 O12 -28.9(4) . . . . ?
C70 C71 C82 O11 150.5(3) . . . . ?
C16 C15 C18 N2 -108(11) . . . . ?
C19 O3 C20 C21 -169.5(2) . . . . ?
C19 C8 C7 S1 175.8(2) . . . . ?
C19 C8 C7 C6 -6.8(4) . . . . ?
C19 C8 C9 N1 -175.2(2) . . . . ?
C19 C8 C9 C10 1.8(4) . . . . ?
C58 C57 C56 C55 0.8(4) . . . . ?
C58 C57 C60 N6 -10(13) . . . . ?
C73 C72 C71 C70 179.8(2) . . . . ?
C73 C72 C71 C82 -1.4(4) . . . . ?
C73 C72 N7 S4 179.39(18) . . . . ?
C80 C75 C74 O10 25.1(4) . . . . ?
C80 C75 C74 C73 -42.8(4) . . . . ?
C80 C75 C76 C77 2.5(4) . . . . ?
C29 C30 N3 S2 1.0(3) . . . . ?
C29 C30 C31 O4 178.4(2) . . . . ?
C29 C30 C31 C32 108.9(3) . . . . ?
C29 C28 C27 C22 -125.1(3) . . . . ?
C29 C28 C27 C26 56.4(4) . . . . ?
C11 C12 C13 C14 172.6(2) . . . . ?
C11 C12 C17 C16 -172.3(3) . . . . ?
C11 O1 C10 C9 110.0(3) . . . . ?
C11 C10 C9 N1 72.5(3) . . . . ?
C11 C10 C9 C8 -104.4(3) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C32 O4 C31 C30 -111.7(3) . . . . ?
C32 C33 C38 C37 173.2(3) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C37 C36 C39 N4 106(8) . . . . ?
C37 C36 C35 C34 -1.7(4) . . . . ?
C61 C50 C51 N5 -179.0(2) . . . . ?
C61 C50 C51 C52 0.5(4) . . . . ?
C61 C50 C49 S3 178.41(19) . . . . ?
C61 C50 C49 C48 -2.1(4) . . . . ?
C61 O9 C62 C63 170.2(2) . . . . ?
C31 O4 C32 C33 -111.2(3) . . . . ?
C31 C30 N3 S2 179.95(18) . . . . ?
C31 C30 C29 C28 179.5(2) . . . . ?
C31 C30 C29 C40 -7.9(4) . . . . ?
C22 C27 C26 C25 0.4(4) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C64 C69 C70 S4 -58.4(3) . . . . ?
C64 C69 C70 C71 125.0(3) . . . . ?
C64 C69 C68 C67 -1.2(4) . . . . ?
C82 O12 C83 C84 -176.6(2) . . . . ?
C82 C71 C70 S4 -178.3(2) . . . . ?
C82 C71 C70 C69 -1.4(4) . . . . ?
C5 C6 C1 C2 0.2(4) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C44 C43 C48 C49 178.2(2) . . . . ?
C44 C43 C48 C47 -1.5(4) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C43 C48 C47 C46 1.3(4) . . . . ?
C68 C69 C70 S4 121.5(3) . . . . ?
C68 C69 C70 C71 -55.1(4) . . . . ?
C68 C69 C64 C65 1.2(4) . . . . ?
C48 C47 C46 C45 -0.1(5) . . . . ?
C25 C24 C23 C22 -0.8(4) . . . . ?
C26 C27 C22 C23 -1.1(4) . . . . ?
C67 C66 C65 C64 -0.2(4) . . . . ?
C65 C66 C67 C68 0.2(5) . . . . ?
C20 O3 C19 O2 0.4(4) . . . . ?
C20 O3 C19 C8 -178.8(2) . . . . ?
C83 O12 C82 O11 -6.2(4) . . . . ?
C83 O12 C82 C71 173.2(2) . . . . ?
C47 C46 C45 C44 -1.1(5) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C41 O6 C40 O5 -1.9(4) . . . . ?
C41 O6 C40 C29 176.4(2) . . . . ?
C45 C44 C43 C48 0.3(4) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C62 O9 C61 O8 4.9(3) . . . . ?
C62 O9 C61 C50 -174.6(2) . . . . ?
N7 S4 C70 C69 -178.28(19) . . . . ?
N7 S4 C70 C71 -1.0(2) . . . . ?
N7 C72 C71 C70 0.6(3) . . . . ?
N7 C72 C71 C82 179.3(2) . . . . ?
N7 C72 C73 C74 -42.9(3) . . . . ?
N7 C72 C73 O10 25.8(3) . . . . ?
C35 C36 C39 N4 -71(8) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C34 C33 C38 3.4(4) . . . . ?
C35 C34 C33 C32 -173.7(2) . . . . ?

