# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_INDRA2
_database_code_depnum_ccdc_archive 'CCDC 1500613'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-08-22
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_formula_moiety         '(C38 H32 N2 O2 S)'
_chemical_formula_sum            'C38 H32 N2 O2 S'
_chemical_formula_weight         580.72
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C10 H10 N10 O10 S10'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_cell_length_a                   5.8561(3)
_cell_length_b                   23.2600(9)
_cell_length_c                   44.864(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6111.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3187
_cell_measurement_theta_max      52.6010
_cell_measurement_theta_min      4.2800
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2624
_exptl_crystal_F_000             2448.0
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            16067
_diffrn_reflns_theta_full        70.8981
_diffrn_reflns_theta_max         70.90
_diffrn_reflns_theta_min         3.51
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8745
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 126.00   1.00   28.13    --   54.00  37.00   0.00   98
  2  ω    100.00 144.00   1.00   28.13    --  108.00 111.00 -30.00   44
  3  ω    104.00 133.00   1.00   28.13    --  108.00 111.00-120.00   29
  4  ω    120.00 172.00   1.00   28.13    --  108.00  37.00  60.00   52
  5  ω     49.00  87.00   1.00   28.13    --  108.00-111.00-150.00   38
  6  ω     36.00 108.00   1.00   28.13    --  108.00-111.00-180.00   72
  7  ω     39.00 134.00   1.00   28.13    --  108.00 -37.00-120.00   95
  8  ω     31.00  95.00   1.00   28.13    --   54.00-125.00  90.00   64
  9  ω     25.00  55.00   1.00   28.13    --   54.00-125.00 -60.00   30
 10  ω    -39.00  17.00   1.00   28.13    --    0.00 -37.00 120.00   56
 11  ω     11.00  37.00   1.00   28.13    --    0.00  77.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0715797000
_diffrn_orient_matrix_UB_12      -0.0221975000
_diffrn_orient_matrix_UB_13      0.0309617000
_diffrn_orient_matrix_UB_21      -0.1388284000
_diffrn_orient_matrix_UB_22      0.0484985000
_diffrn_orient_matrix_UB_23      0.0148190000
_diffrn_orient_matrix_UB_31      -0.2116359000
_diffrn_orient_matrix_UB_32      -0.0392867000
_diffrn_orient_matrix_UB_33      0.0007709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              54
_reflns_limit_l_min              -53
_reflns_number_gt                6783
_reflns_number_total             11780
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_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  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.2337
_refine_diff_density_min         -0.3382
_refine_diff_density_rms         0.0554
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.78(2)
_refine_ls_d_res_high            0.8158
_refine_ls_d_res_low             12.5791
_refine_ls_goodness_of_fit_ref   1.0560
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     778
_refine_ls_number_reflns         10301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.0560
_refine_ls_shift/su_max          0.0718
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.1283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1611
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H1g of C1g, H19 of C19, H72 of C72, H71 of C71, H12 of C12, H58 of C58, H38
  of C38, H59 of C59, {H17a,H17b} of C17, H32 of C32, H46 of C46, H79 of C79,
  H78 of C78, H54 of C54, H31 of C31, H55 of C55, H37 of C37, H6 of C6, H26 of
  C26, H3 of C3, H4 of C4, {H52a,H52b} of C52, H11 of C11, H74 of C74, H5 of C5,
   H48 of C48, H81 of C81, H15 of C15, H40 of C40, H82 of C82, H21 of C21, H14
  of C14, H25 of C25, H75 of C75, H41 of C41, H23 of C23, H66 of C66, H24 of
  C24, H47 of C47, H64 of C64, H22 of C22, H45 of C45, H60 of C60, {H83a,H83b,
  H83c} of C83, H8 of C8, H1a of C1a, H1b of C1b, H1c of C1c, H1d of C1d, H1e
  of C1e, H1f of C1f
 At 1.5 times of:
  {H16a,H16b,H16c} of C16, {H76a,H76b,H76c} of C76, {H42a,H42b,H42c} of C42
2.a Ternary CH refined with riding coordinates:
 C54(H54), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C52(H52a,H52b), C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C55(H55), C37(H37), C6(H6), C26(H26), C3(H3), C4(H4), C11(H11),
 C74(H74), C5(H5), C48(H48), C81(H81), C15(H15), C40(H40), C72(H72), C71(H71),
 C12(H12), C58(H58), C38(H38), C59(H59), C32(H32), C46(H46), C79(H79), C78(H78),
  C82(H82), C21(H21), C14(H14), C25(H25), C75(H75), C41(H41), C23(H23),
 C66(H66), C24(H24), C47(H47), C64(H64), C22(H22), C45(H45), C60(H60), C8(H8),
 C1a(H1a), C1b(H1b), C1c(H1c), C1d(H1d), C1e(H1e), C1f(H1f), C1g(H1g)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C76(H76a,H76b,H76c), C42(H42a,H42b,H42c), C83(H83a,H83b,
 H83c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S33 S -0.4492(2) 0.63553(5) 0.47481(3) 0.0745(3) Uani 1.000000 .
S61 S 0.0198(2) 0.68828(6) 0.81266(3) 0.0802(4) Uani 1.000000 .
N27 N -0.3203(6) 0.58479(14) 0.49473(8) 0.0635(9) Uani 1.000000 .
N43 N 0.5774(6) 0.81844(14) 0.71942(8) 0.0673(10) Uani 1.000000 .
O35 O -0.5126(6) 0.67940(12) 0.49551(7) 0.0839(9) Uani 1.000000 .
N8 N 0.0887(5) 0.41042(12) 0.47815(7) 0.0552(8) Uani 1.000000 .
C65 C 0.3939(9) 0.86113(19) 0.76420(11) 0.0732(13) Uani 1.000000 .
C1 C 0.3588(7) 0.39970(16) 0.51374(9) 0.0529(9) Uani 1.000000 .
C2 C 0.3723(6) 0.35160(14) 0.49301(8) 0.0501(9) Uani 1.000000 .
C7 C 0.1992(6) 0.35970(15) 0.47142(8) 0.0519(9) Uani 1.000000 .
C49 C 0.8665(8) 0.83010(19) 0.68699(10) 0.0675(11) Uani 1.000000 .
C54 C 0.3742(8) 0.81997(18) 0.73813(10) 0.0662(11) Uani 1.000000 .
H54 H 0.2404(8) 0.82985(18) 0.72604(10) 0.0795(14) Uiso 1.000000 R
O63 O -0.0246(7) 0.62924(14) 0.81968(8) 0.0995(12) Uani 1.000000 .
C77 C 0.2105(9) 0.7162(2) 0.83879(10) 0.0725(13) Uani 1.000000 .
C31 C -0.0038(8) 0.62997(19) 0.52160(11) 0.0786(13) Uani 1.000000 .
H31 H 0.0637(8) 0.63978(19) 0.50354(11) 0.0943(16) Uiso 1.000000 R
C51 C 0.6636(8) 0.76538(18) 0.71333(9) 0.0612(10) Uani 1.000000 .
C10 C 0.5022(7) 0.41021(16) 0.53985(8) 0.0548(9) Uani 1.000000 .
C28 C -0.2050(7) 0.60114(16) 0.52177(10) 0.0580(10) Uani 1.000000 .
C44 C 0.6964(9) 0.8592(2) 0.70352(10) 0.0733(12) Uani 1.000000 .
C55 C 0.2058(8) 0.74169(19) 0.76778(10) 0.0659(11) Uani 1.000000 .
H55 H 0.1153(8) 0.77168(19) 0.77474(10) 0.0791(14) Uiso 1.000000 R
C37 C -0.1244(9) 0.71178(19) 0.45824(11) 0.0769(14) Uani 1.000000 .
H37 H -0.1577(9) 0.73060(19) 0.47601(11) 0.0923(16) Uiso 1.000000 R
C6 C 0.1634(8) 0.32195(17) 0.44781(9) 0.0636(11) Uani 1.000000 .
H6 H 0.0485(8) 0.32841(17) 0.43390(9) 0.0764(13) Uiso 1.000000 R
C9 C 0.1840(7) 0.43360(16) 0.50335(8) 0.0534(9) Uani 1.000000 .
C26 C -0.2733(7) 0.53260(16) 0.48026(10) 0.0592(10) Uani 1.000000 .
H26 H -0.3643(7) 0.52513(16) 0.46371(10) 0.0710(12) Uiso 1.000000 R
N56 N 0.1577(7) 0.68754(15) 0.78012(8) 0.0684(10) Uani 1.000000 .
O34 O -0.6204(6) 0.60601(14) 0.45767(8) 0.0955(11) Uani 1.000000 .
C3 C 0.5073(7) 0.30241(15) 0.49048(9) 0.0586(10) Uani 1.000000 .
H3 H 0.6194(7) 0.29466(15) 0.50460(9) 0.0704(12) Uiso 1.000000 R
O62 O -0.1625(6) 0.72848(17) 0.80932(8) 0.0996(12) Uani 1.000000 .
C50 C 0.8429(7) 0.76919(18) 0.69337(9) 0.0621(11) Uani 1.000000 .
C4 C 0.4733(8) 0.26539(16) 0.46691(9) 0.0637(11) Uani 1.000000 .
H4 H 0.5661(8) 0.23315(16) 0.46502(9) 0.0765(13) Uiso 1.000000 R
C52 C 0.5377(8) 0.72141(17) 0.73101(9) 0.0673(12) Uani 1.000000 .
H52a H 0.4654(8) 0.69334(17) 0.71810(9) 0.0808(14) Uiso 1.000000 R
H52b H 0.6389(8) 0.70166(17) 0.74472(9) 0.0808(14) Uiso 1.000000 R
C18 C -0.1208(6) 0.49237(16) 0.48631(9) 0.0533(9) Uani 1.000000 .
C57 C 0.2734(8) 0.63676(19) 0.77083(9) 0.0637(11) Uani 1.000000 .
C36 C -0.2424(8) 0.66330(19) 0.45017(10) 0.0681(12) Uani 1.000000 .
C11 C 0.7150(8) 0.38457(19) 0.54336(10) 0.0672(11) Uani 1.000000 .
H11 H 0.7682(8) 0.35995(19) 0.52858(10) 0.0807(14) Uiso 1.000000 R
C53 C 0.3617(7) 0.75641(17) 0.74761(9) 0.0600(10) Uani 1.000000 .
C74 C 1.0149(11) 0.6198(2) 0.66989(14) 0.1021(18) Uani 1.000000 .
H74 H 0.9547(11) 0.5828(2) 0.67108(14) 0.122(2) Uiso 1.000000 R
C5 C 0.3024(8) 0.27528(18) 0.44581(10) 0.0676(12) Uani 1.000000 .
H5 H 0.2834(8) 0.24954(18) 0.43014(10) 0.0811(14) Uiso 1.000000 R
C48 C 1.0099(10) 0.8643(2) 0.66916(11) 0.0871(15) Uani 1.000000 .
H48 H 1.1229(10) 0.8476(2) 0.65744(11) 0.1045(18) Uiso 1.000000 R
C20 C -0.1101(8) 0.44897(17) 0.43389(10) 0.0624(11) Uani 1.000000 .
C81 C 0.3813(11) 0.7970(2) 0.86270(12) 0.0950(17) Uani 1.000000 .
H81 H 0.3860(11) 0.8365(2) 0.86593(12) 0.114(2) Uiso 1.000000 R
C16 C 0.9317(9) 0.4432(3) 0.61725(10) 0.0931(17) Uani 1.000000 .
H16a H 0.944(6) 0.4095(6) 0.6295(5) 0.140(2) Uiso 1.000000 GR
H16b H 1.081(2) 0.4542(17) 0.61045(10) 0.140(2) Uiso 1.000000 GR
H16c H 0.866(4) 0.4740(12) 0.6286(5) 0.140(2) Uiso 1.000000 GR
C70 C 0.9736(8) 0.72135(19) 0.68092(9) 0.0650(11) Uani 1.000000 .
C15 C 0.4353(8) 0.4460(2) 0.56293(10) 0.0781(13) Uani 1.000000 .
H15 H 0.2939(8) 0.4640(2) 0.56179(10) 0.0937(16) Uiso 1.000000 R
C40 C -0.0262(13) 0.6570(3) 0.40557(12) 0.1007(19) Uani 1.000000 .
H40 H 0.0070(13) 0.6382(3) 0.38778(12) 0.121(2) Uiso 1.000000 R
C73 C 1.2220(9) 0.6277(3) 0.65680(11) 0.0840(15) Uani 1.000000 .
C19 C -0.1158(7) 0.43839(15) 0.46719(9) 0.0555(10) Uani 1.000000 .
H19 H -0.2487(7) 0.41454(15) 0.47201(9) 0.0666(12) Uiso 1.000000 R
C72 C 1.3008(10) 0.6829(3) 0.65545(13) 0.0972(17) Uani 1.000000 .
H72 H 1.4396(10) 0.6899(3) 0.64605(13) 0.117(2) Uiso 1.000000 R
C71 C 1.1828(9) 0.7288(2) 0.66749(12) 0.0887(16) Uani 1.000000 .
H71 H 1.2459(9) 0.7655(2) 0.66649(12) 0.1064(19) Uiso 1.000000 R
C12 C 0.8496(8) 0.3945(2) 0.56802(10) 0.0742(13) Uani 1.000000 .
H12 H 0.9908(8) 0.3764(2) 0.56941(10) 0.0890(15) Uiso 1.000000 R
C58 C 0.4728(10) 0.6192(2) 0.78374(11) 0.0833(14) Uani 1.000000 .
H58 H 0.5348(10) 0.6403(2) 0.79939(11) 0.1000(17) Uiso 1.000000 R
C38 C 0.0437(11) 0.7321(2) 0.43970(11) 0.0859(15) Uani 1.000000 .
H38 H 0.1249(11) 0.7648(2) 0.44522(11) 0.1030(18) Uiso 1.000000 R
C59 C 0.5821(13) 0.5708(3) 0.77376(14) 0.113(2) Uani 1.000000 .
H59 H 0.7179(13) 0.5589(3) 0.78258(14) 0.135(3) Uiso 1.000000 R
C17 C 0.0637(7) 0.48916(16) 0.51025(9) 0.0622(11) Uani 1.000000 .
H17a H -0.0030(7) 0.48835(16) 0.53004(9) 0.0746(13) Uiso 1.000000 R
H17b H 0.1675(7) 0.52154(16) 0.50885(9) 0.0746(13) Uiso 1.000000 R
C32 C 0.1015(12) 0.6448(2) 0.54790(16) 0.108(2) Uani 1.000000 .
H32 H 0.2384(12) 0.6651(2) 0.54754(16) 0.130(2) Uiso 1.000000 R
C80 C 0.5310(10) 0.7620(2) 0.87761(11) 0.0845(14) Uani 1.000000 .
C39 C 0.0954(11) 0.7053(3) 0.41306(12) 0.0939(17) Uani 1.000000 .
C46 C 0.8128(13) 0.9500(2) 0.68559(14) 0.109(2) Uani 1.000000 .
H46 H 0.7989(13) 0.9898(2) 0.68472(14) 0.131(2) Uiso 1.000000 R
C79 C 0.5168(11) 0.7044(2) 0.87314(10) 0.0894(16) Uani 1.000000 .
H79 H 0.6172(11) 0.6802(2) 0.88321(10) 0.1073(19) Uiso 1.000000 R
C78 C 0.3571(11) 0.6805(2) 0.85400(10) 0.0838(15) Uani 1.000000 .
H78 H 0.3491(11) 0.6409(2) 0.85147(10) 0.1005(18) Uiso 1.000000 R
C82 C 0.2254(11) 0.7749(2) 0.84319(11) 0.0889(16) Uani 1.000000 .
H82 H 0.1286(11) 0.7994(2) 0.83279(11) 0.1067(19) Uiso 1.000000 R
C13 C 0.7807(8) 0.4304(2) 0.59067(10) 0.0674(12) Uani 1.000000 .
C21 C -0.2872(10) 0.4297(2) 0.41628(12) 0.0893(16) Uani 1.000000 .
H21 H -0.4086(10) 0.4096(2) 0.42467(12) 0.107(2) Uiso 1.000000 R
C14 C 0.5708(9) 0.4557(2) 0.58749(11) 0.0834(15) Uani 1.000000 .
H14 H 0.5184(9) 0.4802(2) 0.60237(11) 0.1001(18) Uiso 1.000000 R
C25 C 0.0652(10) 0.4791(2) 0.42118(11) 0.0875(15) Uani 1.000000 .
H25 H 0.1831(10) 0.4927(2) 0.43314(11) 0.1050(18) Uiso 1.000000 R
C75 C 0.8915(10) 0.6654(2) 0.68148(13) 0.0919(16) Uani 1.000000 .
H75 H 0.7491(10) 0.6584(2) 0.68990(13) 0.110(2) Uiso 1.000000 R
C41 C -0.1981(11) 0.6351(2) 0.42385(12) 0.0921(17) Uani 1.000000 .
H41 H -0.2801(11) 0.6025(2) 0.41842(12) 0.111(2) Uiso 1.000000 R
C23 C -0.1035(18) 0.4694(4) 0.37341(16) 0.137(3) Uani 1.000000 .
H23 H -0.0991(18) 0.4754(4) 0.35293(16) 0.165(4) Uiso 1.000000 R
C66 C 0.2197(11) 0.8980(2) 0.77094(15) 0.104(2) Uani 1.000000 .
H66 H 0.0914(11) 0.8995(2) 0.75876(15) 0.125(2) Uiso 1.000000 R
C24 C 0.0703(15) 0.4896(3) 0.39071(14) 0.118(2) Uani 1.000000 .
H24 H 0.1902(15) 0.5101(3) 0.38225(14) 0.141(3) Uiso 1.000000 R
C47 C 0.9796(13) 0.9231(2) 0.66940(14) 0.108(2) Uani 1.000000 .
H47 H 1.0775(13) 0.9456(2) 0.65799(14) 0.129(2) Uiso 1.000000 R
C64 C 0.1805(11) 0.6066(3) 0.74773(13) 0.106(2) Uani 1.000000 .
H64 H 0.0436(11) 0.6181(3) 0.73906(13) 0.127(2) Uiso 1.000000 R
C22 C -0.2819(16) 0.4408(3) 0.38543(16) 0.127(3) Uani 1.000000 .
H22 H -0.4013(16) 0.4285(3) 0.37334(16) 0.152(3) Uiso 1.000000 R
C76 C 1.3554(11) 0.5773(3) 0.64446(14) 0.118(2) Uani 1.000000 .
H76a H 1.462(6) 0.5640(14) 0.6592(5) 0.177(3) Uiso 1.000000 GR
H76b H 1.2520(14) 0.5468(8) 0.6394(10) 0.177(3) Uiso 1.000000 GR
H76c H 1.437(7) 0.5892(6) 0.6269(7) 0.177(3) Uiso 1.000000 GR
C45 C 0.6668(11) 0.9190(2) 0.70298(12) 0.0935(17) Uani 1.000000 .
H45 H 0.5524(11) 0.9368(2) 0.71402(12) 0.112(2) Uiso 1.000000 R
C42 C 0.2851(12) 0.7267(3) 0.39322(14) 0.126(2) Uani 1.000000 .
H42a H 0.275(5) 0.7082(17) 0.3741(4) 0.190(3) Uiso 1.000000 GR
H42b H 0.271(5) 0.7676(5) 0.3907(9) 0.190(3) Uiso 1.000000 GR
H42c H 0.4298(12) 0.718(2) 0.4022(6) 0.190(3) Uiso 1.000000 GR
C60 C 0.489(2) 0.5400(3) 0.7506(2) 0.145(3) Uani 1.000000 .
H60 H 0.559(2) 0.5065(3) 0.7438(2) 0.174(4) Uiso 1.000000 R
C83 C 0.7050(12) 0.7871(3) 0.89868(14) 0.126(2) Uani 1.000000 .
H83a H 0.8525(18) 0.7711(14) 0.8944(6) 0.151(3) Uiso 1.000000 GR
H83b H 0.710(5) 0.8281(4) 0.8962(7) 0.151(3) Uiso 1.000000 GR
H83c H 0.663(4) 0.7782(16) 0.91883(15) 0.151(3) Uiso 1.000000 GR
C8 C 0.2932(18) 0.5593(4) 0.73774(19) 0.147(3) Uani 1.000000 .
H8 H 0.2342(18) 0.5394(4) 0.72149(19) 0.176(4) Uiso 1.000000 R
C1a C 0.0067(16) 0.6302(3) 0.57418(15) 0.118(2) Uani 1.000000 .
H1a H 0.0769(16) 0.6404(3) 0.59200(15) 0.141(3) Uiso 1.000000 R
C1b C 0.425(2) 0.9319(4) 0.8125(2) 0.165(5) Uani 1.000000 .
H1b H 0.438(2) 0.9570(4) 0.8286(2) 0.198(6) Uiso 1.000000 R
C1c C 0.5857(11) 0.8594(3) 0.78221(12) 0.1001(18) Uani 1.000000 .
H1c H 0.7047(11) 0.8343(3) 0.77784(12) 0.120(2) Uiso 1.000000 R
C1d C 0.5995(17) 0.8955(4) 0.80689(16) 0.140(3) Uani 1.000000 .
H1d H 0.7267(17) 0.8945(4) 0.81929(16) 0.168(4) Uiso 1.000000 R
C1e C -0.3013(10) 0.5859(3) 0.54803(12) 0.0975(18) Uani 1.000000 .
H1e H -0.4391(10) 0.5660(3) 0.54839(12) 0.117(2) Uiso 1.000000 R
C1f C 0.2334(19) 0.9334(3) 0.7960(2) 0.152(4) Uani 1.000000 .
H1f H 0.1129(19) 0.9574(3) 0.8011(2) 0.182(5) Uiso 1.000000 R
C1g C -0.1921(14) 0.6003(4) 0.57433(14) 0.133(3) Uani 1.000000 .
H1g H -0.2562(14) 0.5894(4) 0.59243(14) 0.160(3) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S33 N27 1.661(3) .
S33 O35 1.429(3) .
S33 O34 1.438(3) .
S33 C36 1.762(5) .
S61 O63 1.433(3) .
S61 C77 1.744(5) .
S61 N56 1.668(3) .
S61 O62 1.427(4) .
N27 C28 1.440(5) .
N27 C26 1.404(5) .
N43 C54 1.457(5) .
N43 C51 1.361(5) .
N43 C44 1.375(5) .
N8 C7 1.379(5) .
N8 C9 1.372(5) .
N8 C19 1.449(5) .
C65 C54 1.516(6) .
C65 C66 1.366(7) .
C65 C1c 1.384(7) .
C1 C2 1.457(5) .
C1 C10 1.462(5) .
C1 C9 1.373(5) .
C2 C7 1.415(5) .
C2 C3 1.395(5) .
C7 C6 1.392(5) .
C49 C44 1.414(6) .
C49 C50 1.452(6) .
C49 C48 1.406(6) .
C54 C53 1.540(6) .
C77 C78 1.375(7) .
C77 C82 1.382(6) .
C31 C28 1.356(6) .
C31 C32 1.375(7) .
C51 C50 1.383(6) .
C51 C52 1.490(5) .
C10 C11 1.390(6) .
C10 C15 1.385(6) .
C28 C1e 1.353(6) .
C44 C45 1.403(6) .
C55 N56 1.404(5) .
C55 C53 1.330(6) .
C37 C36 1.371(6) .
C37 C38 1.373(7) .
C6 C5 1.360(6) .
C9 C17 1.504(5) .
C26 C18 1.322(5) .
N56 C57 1.424(5) .
C3 C4 1.378(5) .
C50 C70 1.462(6) .
C4 C5 1.397(6) .
C52 C53 1.510(6) .
C18 C19 1.521(5) .
C18 C17 1.525(5) .
C57 C58 1.366(7) .
C57 C64 1.365(6) .
C36 C41 1.375(6) .
C11 C12 1.378(6) .
C74 C73 1.360(8) .
C74 C75 1.386(7) .
C48 C47 1.379(7) .
C20 C19 1.514(5) .
C20 C21 1.379(6) .
C20 C25 1.367(7) .
C81 C80 1.370(7) .
C81 C82 1.366(7) .
C16 C13 1.515(6) .
C70 C71 1.376(7) .
C70 C75 1.387(6) .
C15 C14 1.377(6) .
C40 C39 1.373(8) .
C40 C41 1.394(8) .
C73 C72 1.365(7) .
C73 C76 1.513(7) .
C72 C71 1.382(7) .
C12 C13 1.376(6) .
C58 C59 1.370(7) .
C38 C39 1.381(7) .
C59 C60 1.376(10) .
C32 C1a 1.347(9) .
C80 C79 1.359(7) .
C80 C83 1.508(8) .
C39 C42 1.508(8) .
C46 C47 1.369(8) .
C46 C45 1.364(7) .
C79 C78 1.386(7) .
C13 C14 1.370(7) .
C21 C22 1.409(8) .
C25 C24 1.389(7) .
C23 C24 1.364(10) .
C23 C22 1.351(11) .
C66 C1f 1.396(9) .
C64 C8 1.359(9) .
C60 C8 1.361(11) .
C1a C1g 1.355(9) .
C1b C1d 1.352(12) .
C1b C1f 1.345(14) .
C1c C1d 1.392(8) .
C1e C1g 1.383(8) .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O35 S33 N27 106.02(19) . .
O34 S33 N27 105.37(19) . .
O34 S33 O35 120.5(2) . .
C36 S33 N27 106.6(2) . .
C36 S33 O35 108.9(2) . .
C36 S33 O34 108.6(2) . .
C77 S61 O63 109.0(2) . .
N56 S61 O63 105.7(2) . .
N56 S61 C77 106.4(2) . .
O62 S61 O63 121.0(3) . .
O62 S61 C77 107.8(2) . .
O62 S61 N56 106.1(2) . .
C28 N27 S33 118.6(3) . .
C26 N27 S33 117.0(3) . .
C26 N27 C28 121.7(3) . .
C51 N43 C54 116.1(3) . .
C44 N43 C54 134.1(4) . .
C44 N43 C51 109.4(4) . .
C9 N8 C7 109.0(3) . .
C19 N8 C7 134.2(3) . .
C19 N8 C9 116.1(3) . .
C66 C65 C54 120.7(5) . .
C1c C65 C54 119.6(5) . .
C1c C65 C66 119.7(5) . .
C10 C1 C2 127.5(3) . .
C9 C1 C2 105.3(3) . .
C9 C1 C10 127.2(4) . .
C7 C2 C1 107.2(3) . .
C3 C2 C1 135.4(4) . .
C3 C2 C7 117.4(4) . .
C2 C7 N8 107.5(3) . .
C6 C7 N8 129.5(4) . .
C6 C7 C2 123.0(4) . .
C50 C49 C44 107.2(4) . .
C48 C49 C44 116.7(4) . .
C48 C49 C50 136.1(5) . .
C65 C54 N43 113.4(4) . .
C53 C54 N43 100.0(3) . .
C53 C54 C65 113.4(4) . .
C78 C77 S61 120.6(4) . .
C82 C77 S61 120.2(4) . .
C82 C77 C78 119.1(5) . .
C32 C31 C28 120.6(5) . .
C50 C51 N43 110.7(4) . .
C52 C51 N43 109.4(4) . .
C52 C51 C50 139.9(4) . .
C11 C10 C1 122.3(4) . .
C15 C10 C1 122.5(4) . .
C15 C10 C11 115.3(4) . .
C31 C28 N27 122.2(4) . .
C1e C28 N27 118.0(4) . .
C1e C28 C31 119.8(5) . .
C49 C44 N43 107.4(4) . .
C45 C44 N43 129.0(5) . .
C45 C44 C49 123.5(5) . .
C53 C55 N56 129.6(4) . .
C38 C37 C36 119.0(5) . .
C5 C6 C7 117.6(4) . .
C1 C9 N8 110.9(3) . .
C17 C9 N8 108.5(3) . .
C17 C9 C1 140.6(4) . .
C18 C26 N27 130.5(4) . .
C55 N56 S61 115.6(3) . .
C57 N56 S61 119.7(3) . .
C57 N56 C55 122.2(4) . .
C4 C3 C2 119.5(4) . .
C51 C50 C49 105.2(4) . .
C70 C50 C49 128.2(4) . .
C70 C50 C51 126.6(4) . .
C5 C4 C3 121.4(4) . .
C53 C52 C51 103.3(3) . .
C19 C18 C26 118.8(4) . .
C17 C18 C26 131.1(4) . .
C17 C18 C19 110.1(3) . .
C58 C57 N56 122.1(4) . .
C64 C57 N56 117.3(5) . .
C64 C57 C58 120.6(5) . .
C37 C36 S33 118.8(4) . .
C41 C36 S33 119.6(4) . .
C41 C36 C37 121.6(5) . .
C12 C11 C10 122.1(4) . .
C55 C53 C54 117.9(4) . .
C52 C53 C54 110.4(3) . .
C52 C53 C55 131.7(4) . .
C75 C74 C73 121.5(5) . .
C4 C5 C6 121.0(4) . .
C47 C48 C49 118.6(6) . .
C21 C20 C19 119.7(5) . .
C25 C20 C19 120.7(4) . .
C25 C20 C21 119.5(5) . .
C82 C81 C80 121.1(5) . .
C71 C70 C50 122.5(5) . .
C75 C70 C50 121.7(4) . .
C75 C70 C71 115.8(5) . .
C14 C15 C10 122.3(4) . .
C41 C40 C39 121.9(5) . .
C72 C73 C74 116.6(5) . .
C76 C73 C74 120.8(6) . .
C76 C73 C72 122.5(5) . .
C18 C19 N8 101.3(3) . .
C20 C19 N8 112.9(3) . .
C20 C19 C18 115.0(3) . .
C71 C72 C73 122.7(5) . .
C72 C71 C70 121.2(5) . .
C13 C12 C11 121.8(4) . .
C59 C58 C57 120.4(5) . .
C39 C38 C37 121.7(6) . .
C60 C59 C58 119.4(7) . .
C18 C17 C9 103.2(3) . .
C1a C32 C31 120.2(6) . .
C79 C80 C81 118.4(6) . .
C83 C80 C81 120.5(5) . .
C83 C80 C79 121.1(6) . .
C38 C39 C40 117.9(6) . .
C42 C39 C40 120.5(6) . .
C42 C39 C38 121.6(6) . .
C45 C46 C47 120.6(5) . .
C78 C79 C80 121.9(5) . .
C79 C78 C77 119.1(5) . .
C81 C82 C77 120.4(5) . .
C12 C13 C16 122.0(4) . .
C14 C13 C16 121.4(4) . .
C14 C13 C12 116.6(4) . .
C22 C21 C20 119.1(7) . .
C13 C14 C15 122.0(4) . .
C24 C25 C20 121.1(6) . .
C70 C75 C74 122.1(5) . .
C40 C41 C36 117.9(5) . .
C22 C23 C24 121.4(7) . .
C1f C66 C65 120.4(8) . .
C23 C24 C25 118.9(7) . .
C46 C47 C48 123.3(6) . .
C8 C64 C57 118.2(7) . .
C23 C22 C21 120.0(7) . .
C46 C45 C44 117.2(6) . .
C8 C60 C59 118.8(7) . .
C60 C8 C64 122.5(8) . .
C1g C1a C32 119.2(6) . .
C1f C1b C1d 122.9(9) . .
C1d C1c C65 119.6(7) . .
C1c C1d C1b 118.9(9) . .
C1g C1e C28 119.1(6) . .
C1b C1f C66 118.5(9) . .
C1e C1g C1a 121.1(7) . .

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_SN1
_database_code_depnum_ccdc_archive 'CCDC 1500621'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-08-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_formula_moiety         'C40 H36 N2 O2 S'
_chemical_formula_sum            'C40 H36 N2 O2 S'
_chemical_formula_weight         608.77
_chemical_oxdiff_formula         'C14 H12 N2 S1 O2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.3872(6)
_cell_length_b                   14.0558(6)
_cell_length_c                   20.5038(10)
_cell_angle_alpha                87.217(4)
_cell_angle_beta                 82.180(4)
_cell_angle_gamma                66.748(4)
_cell_volume                     3249.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6177
_cell_measurement_theta_max      26.6710
_cell_measurement_theta_min      3.3070
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2444
_exptl_crystal_F_000             1288.0
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30683
_diffrn_reflns_theta_full        29.190
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.92
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8418
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  47.00   1.00   28.07    --   19.59 -77.00   0.00   98
  2  ω    -19.00  59.00   1.00   28.07    --   19.59 -99.00-150.00   78
  3  ω     20.00  52.00   1.00   28.07    --  -19.90   0.00-180.00   32
  4  ω    -12.00  14.00   1.00   28.07    --  -19.90  77.00-150.00   26
  5  ω    -49.00 -23.00   1.00   28.07    --  -19.90  77.00-150.00   26
  6  ω    -93.00 -29.00   1.00   28.07    --  -19.90   0.00-180.00   64
  7  ω    -87.00  -4.00   1.00   28.07    --  -19.90 -77.00 -90.00   83
  8  ω    -10.00  80.00   1.00   28.07    --   19.59  77.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0436668000
_diffrn_orient_matrix_UB_12      -0.0018610000
_diffrn_orient_matrix_UB_13      0.0256946000
_diffrn_orient_matrix_UB_21      0.0336916000
_diffrn_orient_matrix_UB_22      0.0061462000
_diffrn_orient_matrix_UB_23      0.0235926000
_diffrn_orient_matrix_UB_31      -0.0301045000
_diffrn_orient_matrix_UB_32      0.0545481000
_diffrn_orient_matrix_UB_33      -0.0015821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7859
_reflns_number_total             17566
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_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  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.8155
_refine_diff_density_min         -0.6922
_refine_diff_density_rms         0.1116
_refine_ls_d_res_high            0.7285
_refine_ls_d_res_low             6.9852
_refine_ls_goodness_of_fit_ref   1.0580
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    126
_refine_ls_number_parameters     818
_refine_ls_number_reflns         17566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.0580
_refine_ls_shift/su_max          0.0122
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.3849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1829
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H7 of C7, H14 of C14, H37 of C37, {H38a,H38b} of C38, H40 of C40, H41 of
  C41, H46 of C46, H48 of C48, H49 of C49, H50 of C50, H51 of C51, H52 of C52,
  H53 of C53, H54 of C54, H56 of C56, H59 of C59, H62 of C62, H64 of C64, H69
  of C69, H72 of C72, H82 of C82, H83 of C83, H84 of C84, H86 of C86, H78 of
  C78, H80 of C80, H81 of C81, H16 of C16, H25 of C25, H28 of C28, H31 of C31,
  H35 of C35, {H39a,H39b} of C39, H43 of C43, H45 of C45, H55 of C55, H58 of
  C58, H63 of C63, H66 of C66, H68 of C68, H70 of C70, H71 of C71, H74 of C74,
  H75 of C75, H76 of C76, H77 of C77
 At 1.5 times of:
  {H44a,H44b,H44c} of C44, {H57a,H57b,H57c} of C57, {H10a,H10b,H10c} of C102,
  {H85a,H85b,H85c} of C85, {H87a,H87b,H87c} of C87, {H61a,H61b,H61c} of C61,
  {H65a,H65b,H65c} of C65, {H79a,H79b,H79c} of C79
2.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C39(H39a,H39b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C37(H37), C40(H40), C41(H41), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C59(H59), C62(H62), C64(H64),
  C69(H69), C72(H72), C78(H78), C80(H80), C81(H81), C25(H25), C28(H28),
 C31(H31), C35(H35), C43(H43), C45(H45), C55(H55), C58(H58), C63(H63), C66(H66),
  C68(H68), C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C77(H77),
 C82(H82), C83(H83), C84(H84), C86(H86)
2.d Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C57(H57a,H57b,H57c), C85(H85a,H85b,H85c), C87(H87a,H87b,
 H87c), C61(H61a,H61b,H61c), C65(H65a,H65b,H65c), C79(H79a,H79b,H79c),
 C102(H10a,H10b,H10c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S1 S 0.68333(7) 0.01554(5) 0.08759(4) 0.0453(2) Uani 1.000000 .
N2 N 0.6280(2) 0.14276(15) 0.09802(10) 0.0350(5) Uani 1.000000 .
N3 N 0.2750(2) 0.44494(17) 0.10079(11) 0.0414(6) Uani 1.000000 .
O6 O 0.5839(2) -0.01373(15) 0.09771(11) 0.0588(6) Uani 1.000000 .
C7 C 0.5128(3) 0.1982(2) 0.08060(13) 0.0370(7) Uani 1.000000 .
H7 H 0.4829(3) 0.1620(2) 0.05645(13) 0.0444(8) Uiso 1.000000 R
C8 C 0.7084(2) 0.19341(19) 0.10164(13) 0.0347(6) Uani 1.000000 .
O9 O 0.7778(2) -0.02743(15) 0.12660(10) 0.0612(6) Uani 1.000000 .
C13 C 0.1757(3) 0.6035(2) 0.14361(13) 0.0406(7) Uani 1.000000 .
C14 C 0.3240(2) 0.3447(2) 0.06829(13) 0.0379(7) Uani 1.000000 .
H14 H 0.2751(2) 0.3057(2) 0.08389(13) 0.0455(8) Uiso 1.000000 R
C15 C 0.4437(3) 0.2950(2) 0.09480(13) 0.0372(7) Uani 1.000000 .
C19 C 0.3358(2) 0.3502(2) -0.00608(13) 0.0375(7) Uani 1.000000 .
C22 C 0.7445(3) 0.2394(2) 0.04552(14) 0.0423(7) Uani 1.000000 .
C23 C 0.2901(3) 0.5603(2) 0.16732(13) 0.0403(7) Uani 1.000000 .
C24 C 0.3460(3) 0.4637(2) 0.14010(14) 0.0405(7) Uani 1.000000 .
C29 C 0.7452(3) 0.1984(2) 0.16206(14) 0.0415(7) Uani 1.000000 .
C30 C 0.7436(3) -0.0067(2) 0.00462(15) 0.0443(7) Uani 1.000000 .
C32 C 0.3348(3) 0.6072(2) 0.21410(14) 0.0444(7) Uani 1.000000 .
C34 C 0.1687(3) 0.5287(2) 0.10225(13) 0.0399(7) Uani 1.000000 .
C37 C 0.8232(3) 0.2852(2) 0.05093(17) 0.0555(9) Uani 1.000000 .
H37 H 0.8495(3) 0.3143(2) 0.01367(17) 0.0665(10) Uiso 1.000000 R
C38 C 0.4598(3) 0.3708(2) 0.13858(16) 0.0535(9) Uani 1.000000 .
H38a H 0.4723(3) 0.3428(2) 0.18240(16) 0.0642(10) Uiso 1.000000 R
H38b H 0.5265(3) 0.3876(2) 0.12020(16) 0.0642(10) Uiso 1.000000 R
C40 C 0.3373(3) 0.2690(2) -0.04189(15) 0.0509(8) Uani 1.000000 .
H40 H 0.3243(3) 0.2144(2) -0.01981(15) 0.0611(10) Uiso 1.000000 R
C41 C 0.4010(3) 0.5474(2) 0.26185(14) 0.0504(8) Uani 1.000000 .
H41 H 0.4177(3) 0.4768(2) 0.26366(14) 0.0604(10) Uiso 1.000000 R
C44 C 0.7006(3) 0.2441(2) -0.02014(14) 0.0562(9) Uani 1.000000 .
H44a H 0.6614(17) 0.1972(13) -0.0202(4) 0.0843(13) Uiso 1.000000 GR
H44b H 0.6459(15) 0.3133(5) -0.0276(5) 0.0843(13) Uiso 1.000000 GR
H44c H 0.7665(4) 0.2247(16) -0.05444(17) 0.0843(13) Uiso 1.000000 GR
C46 C 0.8229(3) 0.2469(2) 0.16453(17) 0.0578(9) Uani 1.000000 .
H46 H 0.8482(3) 0.2510(2) 0.20458(17) 0.0694(11) Uiso 1.000000 R
C48 C 0.6708(3) 0.0062(2) -0.04306(16) 0.0523(8) Uani 1.000000 .
H48 H 0.5909(3) 0.0198(2) -0.03127(16) 0.0628(10) Uiso 1.000000 R
C49 C 0.3538(3) 0.4313(2) -0.03993(16) 0.0595(9) Uani 1.000000 .
H49 H 0.3532(3) 0.4870(2) -0.01695(16) 0.0714(11) Uiso 1.000000 R
C50 C 0.7175(3) -0.0012(2) -0.10825(17) 0.0584(9) Uani 1.000000 .
H50 H 0.6683(3) 0.0068(2) -0.14037(17) 0.0701(11) Uiso 1.000000 R
C51 C 0.8632(3) -0.0293(3) -0.01282(17) 0.0605(9) Uani 1.000000 .
H51 H 0.9128(3) -0.0396(3) 0.01936(17) 0.0726(11) Uiso 1.000000 R
C52 C 0.0696(3) 0.5425(2) 0.07323(16) 0.0523(8) Uani 1.000000 .
H52 H 0.0677(3) 0.4918(2) 0.04645(16) 0.0627(10) Uiso 1.000000 R
C53 C -0.0268(3) 0.6350(3) 0.08571(18) 0.0647(10) Uani 1.000000 .
H53 H -0.0957(3) 0.6471(3) 0.06734(18) 0.0777(12) Uiso 1.000000 R
C54 C 0.0758(3) 0.6967(2) 0.15478(15) 0.0519(9) Uani 1.000000 .
H54 H 0.0763(3) 0.7480(2) 0.18155(15) 0.0623(10) Uiso 1.000000 R
C56 C 0.3122(3) 0.7118(2) 0.21334(16) 0.0600(10) Uani 1.000000 .
H56 H 0.2689(3) 0.7538(2) 0.18165(16) 0.0720(12) Uiso 1.000000 R
C57 C 0.7034(3) 0.1554(3) 0.22431(14) 0.0591(9) Uani 1.000000 .
H57a H 0.6202(5) 0.1715(14) 0.2264(5) 0.0887(14) Uiso 1.000000 GR
H57b H 0.7458(14) 0.0816(3) 0.2248(5) 0.0887(14) Uiso 1.000000 GR
H57c H 0.7177(17) 0.1855(12) 0.26159(14) 0.0887(14) Uiso 1.000000 GR
C59 C 0.3576(3) 0.2671(3) -0.10949(16) 0.0646(10) Uani 1.000000 .
H59 H 0.3593(3) 0.2112(3) -0.13271(16) 0.0775(12) Uiso 1.000000 R
C60 C 0.8353(4) -0.0204(3) -0.12729(18) 0.0635(10) Uani 1.000000 .
C62 C -0.0222(3) 0.7107(3) 0.12557(18) 0.0647(10) Uani 1.000000 .
H62 H -0.0880(3) 0.7727(3) 0.13251(18) 0.0776(12) Uiso 1.000000 R
C64 C 0.4422(3) 0.5904(3) 0.30644(16) 0.0604(9) Uani 1.000000 .
H64 H 0.4866(3) 0.5488(3) 0.33784(16) 0.0725(11) Uiso 1.000000 R
C67 C 0.8639(3) 0.2892(3) 0.10917(19) 0.0625(10) Uani 1.000000 .
C69 C 0.9074(3) -0.0363(3) -0.07845(19) 0.0711(10) Uani 1.000000 .
H69 H 0.9878(3) -0.0522(3) -0.09032(19) 0.0853(12) Uiso 1.000000 R
C72 C 0.3524(4) 0.7551(3) 0.25850(18) 0.0709(11) Uani 1.000000 .
H72 H 0.3350(4) 0.8258(3) 0.25762(18) 0.0851(13) Uiso 1.000000 R
C78 C 0.3755(4) 0.3479(3) -0.14259(17) 0.0753(12) Uani 1.000000 .
H78 H 0.3894(4) 0.3471(3) -0.18833(17) 0.0904(14) Uiso 1.000000 R
C80 C 0.4185(4) 0.6938(3) 0.30498(17) 0.0688(10) Uani 1.000000 .
H80 H 0.4468(4) 0.7226(3) 0.33513(17) 0.0825(13) Uiso 1.000000 R
C81 C 0.3726(4) 0.4295(3) -0.10792(18) 0.0786(12) Uani 1.000000 .
H81 H 0.3835(4) 0.4848(3) -0.13041(18) 0.0944(15) Uiso 1.000000 R
C85 C 0.8861(4) -0.0281(3) -0.19891(18) 0.0937(14) Uani 1.000000 .
H85a H 0.931(2) -0.0995(4) -0.2107(4) 0.141(2) Uiso 1.000000 GR
H85b H 0.8228(4) 0.001(2) -0.2255(2) 0.141(2) Uiso 1.000000 GR
H85c H 0.937(2) 0.0092(19) -0.2061(3) 0.141(2) Uiso 1.000000 GR
C87 C 0.9526(4) 0.3378(4) 0.1127(2) 0.1106(17) Uani 1.000000 .
H87a H 1.0264(10) 0.2971(15) 0.0872(14) 0.166(3) Uiso 1.000000 GR
H87b H 0.9228(14) 0.4068(10) 0.0954(16) 0.166(3) Uiso 1.000000 GR
H87c H 0.965(2) 0.340(2) 0.1577(3) 0.166(3) Uiso 1.000000 GR
S2 S 0.88578(8) 0.92027(6) 0.33357(4) 0.0495(2) Uani 1.000000 .
N1 N 1.1598(2) 0.45469(18) 0.31162(11) 0.0433(6) Uani 1.000000 .
N4 N 0.9578(2) 0.80867(17) 0.36945(11) 0.0427(6) Uani 1.000000 .
C5 C 1.3198(3) 0.3098(2) 0.31887(13) 0.0416(7) Uani 1.000000 .
O10 O 0.8970(2) 0.99933(15) 0.36923(12) 0.0660(7) Uani 1.000000 .
O11 O 0.9270(2) 0.90505(16) 0.26505(10) 0.0607(6) Uani 1.000000 .
C12 C 0.9614(3) 0.8077(2) 0.43983(14) 0.0395(7) Uani 1.000000 .
C16 C 1.0496(3) 0.5382(2) 0.29960(14) 0.0402(7) Uani 1.000000 .
H16 H 1.0558(3) 0.5596(2) 0.25351(14) 0.0482(8) Uiso 1.000000 R
C17 C 1.2128(3) 0.4683(2) 0.36260(14) 0.0414(7) Uani 1.000000 .
C18 C 1.2219(3) 0.3584(2) 0.28439(14) 0.0403(7) Uani 1.000000 .
C20 C 0.8821(3) 0.7779(2) 0.48249(15) 0.0444(7) Uani 1.000000 .
C21 C 1.3140(3) 0.3819(2) 0.36906(14) 0.0423(7) Uani 1.000000 .
C25 C 0.9774(3) 0.7184(2) 0.33417(14) 0.0442(7) Uani 1.000000 .
H25 H 0.9331(3) 0.7281(2) 0.29943(14) 0.0530(9) Uiso 1.000000 R
C26 C 0.9462(3) 0.5066(2) 0.31412(14) 0.0428(7) Uani 1.000000 .
C27 C 1.0434(3) 0.8381(2) 0.46308(14) 0.0429(7) Uani 1.000000 .
C28 C 1.3957(3) 0.2084(2) 0.29984(16) 0.0521(8) Uani 1.000000 .
H28 H 1.4606(3) 0.1722(2) 0.32199(16) 0.0625(10) Uiso 1.000000 R
C31 C 1.1991(3) 0.3129(2) 0.23234(14) 0.0483(8) Uani 1.000000 .
H31 H 1.1337(3) 0.3478(2) 0.21032(14) 0.0580(9) Uiso 1.000000 R
C33 C 1.4005(3) 0.3668(2) 0.41463(15) 0.0451(7) Uani 1.000000 .
C35 C 1.0398(3) 0.8445(2) 0.53073(15) 0.0516(8) Uani 1.000000 .
H35 H 1.0925(3) 0.8666(2) 0.54701(15) 0.0619(10) Uiso 1.000000 R
C36 C 1.0498(3) 0.6223(2) 0.34369(13) 0.0401(7) Uani 1.000000 .
C39 C 1.1418(3) 0.5757(2) 0.39032(15) 0.0488(8) Uani 1.000000 .
H39a H 1.1049(3) 0.5731(2) 0.43487(15) 0.0585(9) Uiso 1.000000 R
H39b H 1.1911(3) 0.6148(2) 0.39027(15) 0.0585(9) Uiso 1.000000 R
C42 C 0.7357(3) 0.9392(2) 0.34492(15) 0.0473(8) Uani 1.000000 .
C43 C 1.2772(3) 0.2140(2) 0.21460(15) 0.0560(9) Uani 1.000000 .
H43 H 1.2653(3) 0.1809(2) 0.17971(15) 0.0672(11) Uiso 1.000000 R
C45 C 0.8853(3) 0.7841(2) 0.54973(16) 0.0562(9) Uani 1.000000 .
H45 H 0.8342(3) 0.7637(2) 0.57898(16) 0.0674(11) Uiso 1.000000 R
C47 C 0.9605(3) 0.8190(2) 0.57476(15) 0.0567(9) Uani 1.000000 .
C55 C 1.3738(3) 0.1634(2) 0.24851(16) 0.0585(9) Uani 1.000000 .
H55 H 1.4252(3) 0.0964(2) 0.23582(16) 0.0702(11) Uiso 1.000000 R
C58 C 0.9291(3) 0.4573(2) 0.37262(16) 0.0562(9) Uani 1.000000 .
H58 H 0.9807(3) 0.4458(2) 0.40388(16) 0.0675(11) Uiso 1.000000 R
C61 C 0.7971(3) 0.7388(3) 0.45953(18) 0.0672(10) Uani 1.000000 .
H61a H 0.7679(16) 0.7758(13) 0.4208(7) 0.1008(15) Uiso 1.000000 GR
H61b H 0.8370(6) 0.6663(5) 0.4495(11) 0.1008(15) Uiso 1.000000 GR
H61c H 0.7321(10) 0.7495(16) 0.4936(5) 0.1008(15) Uiso 1.000000 GR
C63 C 0.6919(3) 0.8969(2) 0.30153(17) 0.0587(9) Uani 1.000000 .
H63 H 0.7401(3) 0.8625(2) 0.26401(17) 0.0705(11) Uiso 1.000000 R
C65 C 1.1343(3) 0.8634(3) 0.41824(16) 0.0584(9) Uani 1.000000 .
H65a H 1.1472(13) 0.8307(13) 0.3762(4) 0.0877(14) Uiso 1.000000 GR
H65b H 1.1068(8) 0.9371(3) 0.4126(8) 0.0877(14) Uiso 1.000000 GR
H65c H 1.2073(6) 0.8388(14) 0.4371(5) 0.0877(14) Uiso 1.000000 GR
C66 C 0.8682(3) 0.5214(3) 0.26918(19) 0.0708(11) Uani 1.000000 .
H66 H 0.8775(3) 0.5540(3) 0.22949(19) 0.0850(13) Uiso 1.000000 R
C68 C 1.3689(3) 0.4122(3) 0.47630(17) 0.0631(9) Uani 1.000000 .
H68 H 1.2901(3) 0.4546(3) 0.48940(17) 0.0757(11) Uiso 1.000000 R
C70 C 0.8362(4) 0.4251(3) 0.3849(2) 0.0720(11) Uani 1.000000 .
H70 H 0.8252(4) 0.3930(3) 0.4245(2) 0.0864(13) Uiso 1.000000 R
C71 C 0.6633(4) 0.9931(2) 0.39940(17) 0.0612(10) Uani 1.000000 .
H71 H 0.6922(4) 1.0229(2) 0.42868(17) 0.0735(12) Uiso 1.000000 R
C73 C 0.5019(4) 0.9568(3) 0.3689(2) 0.0735(11) Uani 1.000000 .
C74 C 0.5470(4) 1.0022(3) 0.40981(19) 0.0729(11) Uani 1.000000 .
H74 H 0.4975(4) 1.0404(3) 0.44584(19) 0.0875(13) Uiso 1.000000 R
C75 C 0.5758(4) 0.9054(3) 0.3136(2) 0.0759(12) Uani 1.000000 .
H75 H 0.5468(4) 0.8760(3) 0.2841(2) 0.0910(14) Uiso 1.000000 R
C76 C 1.6024(4) 0.2879(3) 0.4407(2) 0.0801(12) Uani 1.000000 .
H76 H 1.6813(4) 0.2451(3) 0.4283(2) 0.0961(14) Uiso 1.000000 R
C77 C 1.5198(3) 0.3050(3) 0.39764(18) 0.0649(10) Uani 1.000000 .
H77 H 1.5448(3) 0.2743(3) 0.35613(18) 0.0779(12) Uiso 1.000000 R
C79 C 0.9562(4) 0.8299(3) 0.64766(16) 0.0859(14) Uani 1.000000 .
H79a H 1.0326(8) 0.823(2) 0.6575(2) 0.129(2) Uiso 1.000000 GR
H79b H 0.8985(18) 0.8968(9) 0.6620(3) 0.129(2) Uiso 1.000000 GR
H79c H 0.935(2) 0.7771(14) 0.67010(18) 0.129(2) Uiso 1.000000 GR
C82 C 0.7616(4) 0.4401(3) 0.3397(2) 0.0862(13) Uani 1.000000 .
H82 H 0.7001(4) 0.4172(3) 0.3478(2) 0.1034(15) Uiso 1.000000 R
C83 C 1.5684(4) 0.3337(4) 0.5013(2) 0.0875(13) Uani 1.000000 .
H83 H 1.6236(4) 0.3229(4) 0.5303(2) 0.1050(16) Uiso 1.000000 R
C84 C 1.4514(4) 0.3960(3) 0.5189(2) 0.0871(13) Uani 1.000000 .
H84 H 1.4275(4) 0.4277(3) 0.5601(2) 0.1046(16) Uiso 1.000000 R
C86 C 0.7765(4) 0.4886(4) 0.2823(2) 0.0965(15) Uani 1.000000 .
H86 H 0.7240(4) 0.4998(4) 0.2516(2) 0.1158(18) Uiso 1.000000 R
C102 C 0.3759(4) 0.9658(4) 0.3823(3) 0.1226(19) Uani 1.000000 .
H10a H 0.3733(5) 0.9062(14) 0.4063(16) 0.184(3) Uiso 1.000000 GR
H10b H 0.3291(8) 1.0272(16) 0.4079(15) 0.184(3) Uiso 1.000000 GR
H10c H 0.3449(11) 0.970(3) 0.3414(3) 0.184(3) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 N2 1.656(2) .
S1 O6 1.432(2) .
S1 O9 1.422(2) .
S1 C30 1.752(3) .
N2 C7 1.416(3) .
N2 C8 1.445(3) .
N3 C14 1.451(3) .
N3 C24 1.375(3) .
N3 C34 1.375(3) .
C7 C15 1.312(4) .
C8 C22 1.400(4) .
C8 C29 1.391(4) .
C13 C23 1.446(4) .
C13 C34 1.418(4) .
C13 C54 1.405(4) .
C14 C15 1.532(4) .
C14 C19 1.513(4) .
C15 C38 1.513(4) .
C19 C40 1.378(4) .
C19 C49 1.384(4) .
C22 C37 1.381(4) .
C22 C44 1.509(4) .
C23 C24 1.365(4) .
C23 C32 1.467(4) .
C24 C38 1.494(4) .
C29 C46 1.389(4) .
C29 C57 1.502(4) .
C30 C48 1.377(4) .
C30 C51 1.385(4) .
C32 C41 1.390(4) .
C32 C56 1.384(4) .
C34 C52 1.378(4) .
C37 C67 1.370(4) .
C40 C59 1.374(4) .
C41 C64 1.374(4) .
C46 C67 1.384(5) .
C48 C50 1.374(4) .
C49 C81 1.381(4) .
C50 C60 1.378(5) .
C51 C69 1.375(5) .
C52 C53 1.380(4) .
C53 C62 1.396(5) .
C54 C62 1.367(4) .
C56 C72 1.377(4) .
C59 C78 1.372(5) .
C60 C69 1.384(5) .
C60 C85 1.508(5) .
C64 C80 1.363(5) .
C67 C87 1.516(5) .
C72 C80 1.377(5) .
C78 C81 1.365(5) .
S2 N4 1.661(2) .
S2 O10 1.420(2) .
S2 O11 1.424(2) .
S2 C42 1.755(3) .
N1 C16 1.449(3) .
N1 C17 1.366(3) .
N1 C18 1.367(3) .
N4 C12 1.449(3) .
N4 C25 1.411(3) .
C5 C18 1.403(4) .
C5 C21 1.454(4) .
C5 C28 1.401(4) .
C12 C20 1.400(4) .
C12 C27 1.391(4) .
C16 C26 1.503(4) .
C16 C36 1.524(4) .
C17 C21 1.375(4) .
C17 C39 1.508(4) .
C18 C31 1.386(4) .
C20 C45 1.392(4) .
C20 C61 1.499(4) .
C21 C33 1.463(4) .
C25 C36 1.316(4) .
C26 C58 1.389(4) .
C26 C66 1.375(4) .
C27 C35 1.388(4) .
C27 C65 1.498(4) .
C28 C55 1.364(4) .
C31 C43 1.376(4) .
C33 C68 1.380(4) .
C33 C77 1.391(4) .
C35 C47 1.383(5) .
C36 C39 1.513(4) .
C42 C63 1.370(4) .
C42 C71 1.378(4) .
C43 C55 1.388(4) .
C45 C47 1.375(5) .
C47 C79 1.501(4) .
C58 C70 1.383(5) .
C63 C75 1.384(5) .
C66 C86 1.376(5) .
C68 C84 1.378(5) .
C70 C82 1.347(5) .
C71 C74 1.382(5) .
C73 C74 1.372(5) .
C73 C75 1.385(5) .
C73 C102 1.502(6) .
C76 C77 1.384(5) .
C76 C83 1.361(6) .
C82 C86 1.359(5) .
C83 C84 1.372(6) .

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
O6 S1 N2 105.83(12) . .
O9 S1 N2 107.25(12) . .
O9 S1 O6 120.88(13) . .
C30 S1 N2 105.87(12) . .
C30 S1 O6 108.01(15) . .
C30 S1 O9 108.07(15) . .
C7 N2 S1 116.47(18) . .
C8 N2 S1 118.81(18) . .
C8 N2 C7 121.2(2) . .
C24 N3 C14 116.1(2) . .
C34 N3 C14 133.9(2) . .
C34 N3 C24 110.0(2) . .
C15 C7 N2 127.1(3) . .
C22 C8 N2 120.0(2) . .
C29 C8 N2 118.8(2) . .
C29 C8 C22 121.2(3) . .
C34 C13 C23 108.0(2) . .
C54 C13 C23 134.4(3) . .
C54 C13 C34 117.5(3) . .
C15 C14 N3 101.0(2) . .
C19 C14 N3 114.1(2) . .
C19 C14 C15 113.0(2) . .
C14 C15 C7 120.1(2) . .
C38 C15 C7 129.6(3) . .
C38 C15 C14 110.3(2) . .
C40 C19 C14 119.7(2) . .
C49 C19 C14 121.8(3) . .
C49 C19 C40 118.3(3) . .
C37 C22 C8 118.0(3) . .
C44 C22 C8 123.9(3) . .
C44 C22 C37 118.0(3) . .
C24 C23 C13 105.6(3) . .
C32 C23 C13 127.6(3) . .
C32 C23 C24 126.7(3) . .
C23 C24 N3 110.3(2) . .
C38 C24 N3 108.8(2) . .
C38 C24 C23 140.9(3) . .
C46 C29 C8 118.0(3) . .
C57 C29 C8 123.0(3) . .
C57 C29 C46 119.0(3) . .
C48 C30 S1 120.0(2) . .
C51 C30 S1 119.4(2) . .
C51 C30 C48 120.4(3) . .
C41 C32 C23 120.7(3) . .
C56 C32 C23 122.0(3) . .
C56 C32 C41 117.2(3) . .
C13 C34 N3 106.1(3) . .
C52 C34 N3 130.2(3) . .
C52 C34 C13 123.6(3) . .
C67 C37 C22 122.4(3) . .
C24 C38 C15 103.7(2) . .
C59 C40 C19 121.5(3) . .
C64 C41 C32 121.4(3) . .
C67 C46 C29 122.0(3) . .
C50 C48 C30 119.3(3) . .
C81 C49 C19 119.9(3) . .
C60 C50 C48 121.7(3) . .
C69 C51 C30 119.0(3) . .
C53 C52 C34 117.0(3) . .
C62 C53 C52 120.8(3) . .
C62 C54 C13 118.8(3) . .
C72 C56 C32 121.4(3) . .
C78 C59 C40 119.8(3) . .
C69 C60 C50 117.9(3) . .
C85 C60 C50 121.6(4) . .
C85 C60 C69 120.5(4) . .
C54 C62 C53 122.3(3) . .
C80 C64 C41 120.4(3) . .
C46 C67 C37 118.3(3) . .
C87 C67 C37 120.8(3) . .
C87 C67 C46 120.9(3) . .
C60 C69 C51 121.6(3) . .
C80 C72 C56 120.1(3) . .
C81 C78 C59 119.5(3) . .
C72 C80 C64 119.5(3) . .
C78 C81 C49 121.0(3) . .
O10 S2 N4 106.99(12) . .
O11 S2 N4 106.05(13) . .
O11 S2 O10 120.98(14) . .
C42 S2 N4 106.46(13) . .
C42 S2 O10 107.58(16) . .
C42 S2 O11 107.96(15) . .
C17 N1 C16 116.6(2) . .
C18 N1 C16 133.1(2) . .
C18 N1 C17 110.2(2) . .
C12 N4 S2 118.77(18) . .
C25 N4 S2 115.93(18) . .
C25 N4 C12 122.0(2) . .
C21 C5 C18 107.5(3) . .
C28 C5 C18 117.0(3) . .
C28 C5 C21 135.4(3) . .
C20 C12 N4 119.7(3) . .
C27 C12 N4 118.5(3) . .
C27 C12 C20 121.8(3) . .
C26 C16 N1 111.8(2) . .
C36 C16 N1 100.3(2) . .
C36 C16 C26 116.4(2) . .
C21 C17 N1 109.9(3) . .
C39 C17 N1 108.0(2) . .
C39 C17 C21 142.0(3) . .
C5 C18 N1 107.1(2) . .
C31 C18 N1 129.2(3) . .
C31 C18 C5 123.7(3) . .
C45 C20 C12 117.1(3) . .
C61 C20 C12 123.6(3) . .
C61 C20 C45 119.3(3) . .
C17 C21 C5 105.3(3) . .
C33 C21 C5 127.0(3) . .
C33 C21 C17 127.6(3) . .
C36 C25 N4 128.9(3) . .
C58 C26 C16 120.8(3) . .
C66 C26 C16 121.5(3) . .
C66 C26 C58 117.7(3) . .
C35 C27 C12 117.9(3) . .
C65 C27 C12 122.7(3) . .
C65 C27 C35 119.4(3) . .
C55 C28 C5 119.4(3) . .
C43 C31 C18 117.2(3) . .
C68 C33 C21 122.3(3) . .
C77 C33 C21 121.1(3) . .
C77 C33 C68 116.6(3) . .
C47 C35 C27 122.3(3) . .
C25 C36 C16 117.9(3) . .
C39 C36 C16 110.1(2) . .
C39 C36 C25 132.0(3) . .
C36 C39 C17 103.1(2) . .
C63 C42 S2 120.3(3) . .
C71 C42 S2 119.5(3) . .
C71 C42 C63 120.1(3) . .
C55 C43 C31 120.3(3) . .
C47 C45 C20 122.8(3) . .
C45 C47 C35 118.0(3) . .
C79 C47 C35 121.0(3) . .
C79 C47 C45 121.0(3) . .
C43 C55 C28 122.3(3) . .
C70 C58 C26 120.7(3) . .
C75 C63 C42 119.9(4) . .
C86 C66 C26 120.7(3) . .
C84 C68 C33 121.5(4) . .
C82 C70 C58 120.4(4) . .
C74 C71 C42 118.9(4) . .
C75 C73 C74 117.5(4) . .
C102 C73 C74 121.2(5) . .
C102 C73 C75 121.3(4) . .
C73 C74 C71 122.3(4) . .
C73 C75 C63 121.2(4) . .
C83 C76 C77 120.1(4) . .
C76 C77 C33 121.9(4) . .
C86 C82 C70 119.9(4) . .
C84 C83 C76 119.1(4) . .
C83 C84 C68 120.8(4) . .
C82 C86 C66 120.7(4) . .

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_INDRA
_database_code_depnum_ccdc_archive 'CCDC 1500652'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_audit_creation_date             2016-08-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_formula_moiety         'C37 H29 N2 O2 S'
_chemical_formula_sum            'C37 H29 N2 O2 S'
_chemical_formula_weight         565.68
_chemical_oxdiff_formula         'C12 H14 N16 S2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   17.0963(19)
_cell_length_b                   5.7666(6)
_cell_length_c                   30.224(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.798(10)
_cell_angle_gamma                90
_cell_volume                     2958.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4170
_cell_measurement_theta_max      69.9770
_cell_measurement_theta_min      5.1990
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.860
_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_density_diffrn    1.2699
_exptl_crystal_F_000             1188.0
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10650
_diffrn_reflns_theta_full        70.9514
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         3.69
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9751
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   28.00   90.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000  -90.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00   85.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   95.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   93.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00  130.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   93.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.00  177.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  100.00  175.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   93.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00  126.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 12 omega   21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -14.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   87.0000  -22.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  -42.00  -17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega    3.00   95.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 17 omega   29.00   56.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -60.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0637357000
_diffrn_orient_matrix_UB_12      -0.1896100000
_diffrn_orient_matrix_UB_13      -0.0075502000
_diffrn_orient_matrix_UB_21      0.0299741000
_diffrn_orient_matrix_UB_22      -0.1074794000
_diffrn_orient_matrix_UB_23      0.0455736000
_diffrn_orient_matrix_UB_31      -0.0572959000
_diffrn_orient_matrix_UB_32      0.1542783000
_diffrn_orient_matrix_UB_33      0.0224132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                4038
_reflns_number_total             5692
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.5359
_refine_diff_density_min         -0.6784
_refine_diff_density_rms         0.0792
_refine_ls_d_res_high            0.8156
_refine_ls_d_res_low             11.9680
_refine_ls_goodness_of_fit_ref   1.0365
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.0365
_refine_ls_shift/su_max          0.0022
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1120P)²+0.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2096
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H2a,H2b} of C2, H23 of C23, H19 of C19, H41 of C41, H26 of C26, H29 of C29,
   H34 of C34, H12 of C12, H13 of C13, H20 of C20, H25 of C25, H8 of C8, H35 of
  C35, H39 of C39, H28 of C28, H27 of C27, H6 of C6, H7 of C7, H38 of C38, H40
  of C40, H42 of C42, H9 of C9, H22 of C22, H21 of C21, H32 of C32
 At 1.5 times of:
  {H36a,H36b,H36c} of C36
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C19(H19), C41(H41), C9(H9), C42(H42), C40(H40), C38(H38),
 C7(H7), C6(H6), C27(H27), C21(H21), C22(H22), C28(H28), C39(H39), C35(H35),
 C8(H8), C25(H25), C20(H20), C26(H26), C34(H34), C29(H29), C32(H32)
2.d Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S15 S 0.57722(4) 0.09328(13) 0.38813(2) 0.0550(2) Uani 1.000000 .
N11 N 0.87897(14) 0.6598(4) 0.38077(7) 0.0503(5) Uani 1.000000 .
O16 O 0.53450(13) -0.0612(4) 0.35742(7) 0.0662(6) Uani 1.000000 .
N14 N 0.64648(14) 0.2087(4) 0.36175(7) 0.0543(6) Uani 1.000000 .
O17 O 0.61552(13) 0.0114(4) 0.42981(7) 0.0724(7) Uani 1.000000 .
C18 C 0.82744(15) 0.5311(4) 0.45062(8) 0.0455(6) Uani 1.000000 .
C5 C 0.94367(16) 0.9453(5) 0.35084(9) 0.0513(6) Uani 1.000000 .
C3 C 0.85139(16) 0.6687(5) 0.33641(9) 0.0489(6) Uani 1.000000 .
C1 C 0.77688(16) 0.3987(4) 0.37187(8) 0.0452(6) Uani 1.000000 .
C13 C 0.71655(16) 0.2903(5) 0.38618(9) 0.0492(6) Uani 1.000000 .
H13 H 0.72089(16) 0.2640(5) 0.41673(9) 0.0590(8) Uiso 1.000000 R
C12 C 0.84834(16) 0.4677(5) 0.40500(9) 0.0469(6) Uani 1.000000 .
H12 H 0.88669(16) 0.3406(5) 0.40770(9) 0.0563(7) Uiso 1.000000 R
C10 C 0.93622(16) 0.8246(5) 0.39076(9) 0.0507(6) Uani 1.000000 .
C2 C 0.78992(17) 0.4861(5) 0.32595(8) 0.0508(7) Uani 1.000000 .
H2a H 0.74198(17) 0.5511(5) 0.31045(8) 0.0609(8) Uiso 1.000000 R
H2b H 0.80866(17) 0.3632(5) 0.30800(8) 0.0609(8) Uiso 1.000000 R
C4 C 0.88912(18) 0.8406(5) 0.31560(9) 0.0518(6) Uani 1.000000 .
C23 C 0.7813(2) 0.7216(5) 0.45652(10) 0.0636(8) Uani 1.000000 .
H23 H 0.7654(2) 0.8182(5) 0.43248(10) 0.0763(10) Uiso 1.000000 R
C19 C 0.85101(19) 0.3902(5) 0.48668(9) 0.0582(7) Uani 1.000000 .
H19 H 0.88260(19) 0.2618(5) 0.48321(9) 0.0699(9) Uiso 1.000000 R
C30 C 0.51332(19) 0.3158(5) 0.39979(9) 0.0582(7) Uani 1.000000 .
C37 C 0.63008(16) 0.2440(4) 0.31425(8) 0.0462(6) Uani 1.000000 .
C41 C 0.57458(19) 0.4644(5) 0.25164(10) 0.0629(8) Uani 1.000000 .
H41 H 0.54521(19) 0.5902(5) 0.23977(10) 0.0754(9) Uiso 1.000000 R
C24 C 0.87508(18) 0.9031(5) 0.26810(9) 0.0551(7) Uani 1.000000 .
C9 C 0.97984(18) 0.8751(6) 0.43144(10) 0.0601(8) Uani 1.000000 .
H9 H 0.97345(18) 0.7909(6) 0.45701(10) 0.0721(9) Uiso 1.000000 R
C42 C 0.58727(18) 0.4334(5) 0.29737(10) 0.0541(7) Uani 1.000000 .
H42 H 0.56720(18) 0.5388(5) 0.31640(10) 0.0649(8) Uiso 1.000000 R
C40 C 0.6052(2) 0.3098(6) 0.22384(10) 0.0678(9) Uani 1.000000 .
H40 H 0.5967(2) 0.3309(6) 0.19314(10) 0.0813(10) Uiso 1.000000 R
C38 C 0.66060(19) 0.0895(5) 0.28655(10) 0.0594(8) Uani 1.000000 .
H38 H 0.68928(19) -0.0379(5) 0.29830(10) 0.0713(9) Uiso 1.000000 R
C7 C 1.0421(2) 1.1785(6) 0.39367(12) 0.0728(9) Uani 1.000000 .
H7 H 1.0785(2) 1.2989(6) 0.39499(12) 0.0873(11) Uiso 1.000000 R
C6 C 0.99855(19) 1.1267(6) 0.35344(11) 0.0634(8) Uani 1.000000 .
H6 H 1.00565(19) 1.2121(6) 0.32812(11) 0.0761(10) Uiso 1.000000 R
C27 C 0.8439(3) 1.0178(7) 0.17726(11) 0.0783(10) Uani 1.000000 .
H27 H 0.8335(3) 1.0567(7) 0.14728(11) 0.0940(13) Uiso 1.000000 R
C21 C 0.7815(2) 0.6278(7) 0.53327(11) 0.0719(9) Uani 1.000000 .
H21 H 0.7654(2) 0.6597(7) 0.56098(11) 0.0863(11) Uiso 1.000000 R
C22 C 0.7585(2) 0.7704(7) 0.49760(11) 0.0740(9) Uani 1.000000 .
H22 H 0.7275(2) 0.8999(7) 0.50129(11) 0.0888(11) Uiso 1.000000 R
C28 C 0.8170(2) 0.8128(7) 0.19280(11) 0.0799(10) Uani 1.000000 .
H28 H 0.7879(2) 0.7121(7) 0.17322(11) 0.0959(13) Uiso 1.000000 R
C39 C 0.6487(2) 0.1235(6) 0.24133(10) 0.0717(9) Uani 1.000000 .
H39 H 0.6701(2) 0.0201(6) 0.22243(10) 0.0860(11) Uiso 1.000000 R
C35 C 0.5351(3) 0.4621(6) 0.43554(11) 0.0791(11) Uani 1.000000 .
H35 H 0.5838(3) 0.4453(6) 0.45253(11) 0.0950(13) Uiso 1.000000 R
C31 C 0.4404(2) 0.3414(7) 0.37393(11) 0.0720(9) Uani 1.000000 .
C8 C 1.03292(19) 1.0552(6) 0.43221(11) 0.0685(9) Uani 1.000000 .
H8 H 1.06294(19) 1.0948(6) 0.45883(11) 0.0822(10) Uiso 1.000000 R
C25 C 0.9007(2) 1.1081(6) 0.25111(12) 0.0768(10) Uani 1.000000 .
H25 H 0.9288(2) 1.2125(6) 0.27036(12) 0.0922(12) Uiso 1.000000 R
C20 C 0.8277(2) 0.4398(6) 0.52799(10) 0.0706(9) Uani 1.000000 .
H20 H 0.8437(2) 0.3446(6) 0.55220(10) 0.0847(11) Uiso 1.000000 R
C26 C 0.8860(3) 1.1630(7) 0.20629(13) 0.0873(12) Uani 1.000000 .
H26 H 0.9052(3) 1.3013(7) 0.19598(13) 0.1048(14) Uiso 1.000000 R
C34 C 0.4835(4) 0.6326(8) 0.44552(15) 0.0972(14) Uani 1.000000 .
H34 H 0.4983(4) 0.7315(8) 0.46936(15) 0.1166(17) Uiso 1.000000 R
C29 C 0.8329(2) 0.7545(6) 0.23745(10) 0.0698(9) Uani 1.000000 .
H29 H 0.8150(2) 0.6134(6) 0.24725(10) 0.0837(10) Uiso 1.000000 R
C33 C 0.4107(3) 0.6610(7) 0.42121(18) 0.0981(15) Uani 1.000000 .
C32 C 0.3906(3) 0.5150(8) 0.38547(15) 0.0914(12) Uani 1.000000 .
H32 H 0.3419(3) 0.5338(8) 0.36856(15) 0.1097(15) Uiso 1.000000 R
C36 C 0.3564(4) 0.8491(9) 0.4334(2) 0.149(2) Uani 1.000000 .
H36a H 0.326(2) 0.794(3) 0.4562(13) 0.224(4) Uiso 1.000000 GR
H36b H 0.3868(4) 0.982(3) 0.4443(16) 0.224(4) Uiso 1.000000 GR
H36c H 0.321(2) 0.892(6) 0.4076(5) 0.224(4) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S15 O16 1.424(2) .
S15 N14 1.645(2) .
S15 O17 1.429(2) .
S15 C30 1.748(3) .
N11 C3 1.369(3) .
N11 C12 1.459(3) .
N11 C10 1.372(3) .
N14 C13 1.412(3) .
N14 C37 1.444(3) .
C18 C12 1.510(4) .
C18 C23 1.376(4) .
C18 C19 1.380(4) .
C5 C10 1.412(4) .
C5 C4 1.461(4) .
C5 C6 1.401(4) .
C3 C2 1.495(4) .
C3 C4 1.375(4) .
C1 C13 1.322(4) .
C1 C12 1.537(4) .
C1 C2 1.518(3) .
C10 C9 1.391(4) .
C4 C24 1.472(4) .
C23 C22 1.374(4) .
C19 C20 1.384(4) .
C30 C35 1.386(4) .
C30 C31 1.398(4) .
C37 C42 1.378(4) .
C37 C38 1.368(4) .
C41 C42 1.385(4) .
C41 C40 1.371(4) .
C24 C25 1.381(4) .
C24 C29 1.398(4) .
C9 C8 1.378(4) .
C40 C39 1.376(5) .
C38 C39 1.372(4) .
C7 C6 1.381(4) .
C7 C8 1.389(5) .
C27 C28 1.372(5) .
C27 C26 1.356(5) .
C21 C22 1.376(5) .
C21 C20 1.362(5) .
C28 C29 1.386(4) .
C35 C34 1.378(6) .
C31 C32 1.386(5) .
C25 C26 1.385(5) .
C34 C33 1.379(7) .
C33 C32 1.380(6) .
C33 C36 1.501(6) .

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
N14 S15 O16 106.28(13) . .
O17 S15 O16 120.93(14) . .
O17 S15 N14 106.25(12) . .
C30 S15 O16 107.82(14) . .
C30 S15 N14 107.68(13) . .
C30 S15 O17 107.26(15) . .
C12 N11 C3 114.7(2) . .
C10 N11 C3 110.1(2) . .
C10 N11 C12 134.8(2) . .
C13 N14 S15 119.77(18) . .
C37 N14 S15 118.22(17) . .
C37 N14 C13 121.7(2) . .
C23 C18 C12 120.9(2) . .
C19 C18 C12 120.0(3) . .
C19 C18 C23 119.1(3) . .
C4 C5 C10 107.7(2) . .
C6 C5 C10 116.6(3) . .
C6 C5 C4 135.7(3) . .
C2 C3 N11 109.4(2) . .
C4 C3 N11 110.5(2) . .
C4 C3 C2 140.1(3) . .
C12 C1 C13 120.0(2) . .
C2 C1 C13 131.4(2) . .
C2 C1 C12 108.6(2) . .
C1 C13 N14 129.3(2) . .
C18 C12 N11 114.3(2) . .
C1 C12 N11 100.0(2) . .
C1 C12 C18 113.7(2) . .
C5 C10 N11 106.7(2) . .
C9 C10 N11 129.3(3) . .
C9 C10 C5 124.0(3) . .
C1 C2 C3 102.5(2) . .
C3 C4 C5 105.0(2) . .
C24 C4 C5 128.8(3) . .
C24 C4 C3 126.3(3) . .
C22 C23 C18 120.6(3) . .
C20 C19 C18 120.1(3) . .
C35 C30 S15 119.2(3) . .
C31 C30 S15 120.1(2) . .
C31 C30 C35 120.7(4) . .
C42 C37 N14 120.8(3) . .
C38 C37 N14 118.3(2) . .
C38 C37 C42 120.9(3) . .
C40 C41 C42 120.1(3) . .
C25 C24 C4 123.4(3) . .
C29 C24 C4 120.5(3) . .
C29 C24 C25 116.1(3) . .
C8 C9 C10 117.1(3) . .
C41 C42 C37 119.0(3) . .
C39 C40 C41 120.0(3) . .
C39 C38 C37 119.6(3) . .
C8 C7 C6 121.7(3) . .
C7 C6 C5 119.9(3) . .
C26 C27 C28 119.0(3) . .
C20 C21 C22 120.0(3) . .
C21 C22 C23 120.0(3) . .
C29 C28 C27 120.5(4) . .
C38 C39 C40 120.3(3) . .
C34 C35 C30 119.0(4) . .
C32 C31 C30 118.0(4) . .
C7 C8 C9 120.7(3) . .
C26 C25 C24 122.0(4) . .
C21 C20 C19 120.2(3) . .
C25 C26 C27 120.9(4) . .
C33 C34 C35 121.9(4) . .
C28 C29 C24 121.5(3) . .
C32 C33 C34 118.0(4) . .
C36 C33 C34 120.0(5) . .
C36 C33 C32 121.9(6) . .
C33 C32 C31 122.3(4) . .

