# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_rm131
_database_code_depnum_ccdc_archive 'CCDC 1044876'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19.50 H13.50 N0.50 S0.50'
_chemical_formula_weight         270.84

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0713(8)
_cell_length_b                   11.7240(11)
_cell_length_c                   13.8730(7)
_cell_angle_alpha                91.129(6)
_cell_angle_beta                 101.715(6)
_cell_angle_gamma                97.624(7)
_cell_volume                     1430.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4104
_cell_measurement_theta_min      3.6790
_cell_measurement_theta_max      31.1570

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10829
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5037
_reflns_number_gt                3542
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.1713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5037
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.52633(9) 0.29155(6) 0.08096(5) 0.0678(2) Uani 1 1 d . . .
N1 N 0.5481(2) 0.27870(19) -0.10186(15) 0.0557(5) Uani 1 1 d . . .
C1 C 0.5954(3) 0.3432(2) -0.02133(17) 0.0486(6) Uani 1 1 d . . .
C2 C 0.4252(3) 0.1729(2) 0.00931(18) 0.0552(6) Uani 1 1 d . . .
C3 C 0.3330(3) 0.0779(3) 0.0353(2) 0.0717(8) Uani 1 1 d . . .
H3 H 0.3145 0.0729 0.1002 0.086 Uiso 1 1 calc R . .
C4 C 0.2703(3) -0.0076(3) -0.0356(2) 0.0758(8) Uani 1 1 d . . .
H4 H 0.2071 -0.0727 -0.0196 0.091 Uiso 1 1 calc R . .
C5 C 0.2977(3) -0.0008(3) -0.1310(2) 0.0735(8) Uani 1 1 d . . .
H5 H 0.2545 -0.0618 -0.1785 0.088 Uiso 1 1 calc R . .
C6 C 0.3861(3) 0.0931(3) -0.1570(2) 0.0682(7) Uani 1 1 d . . .
H6 H 0.4029 0.0977 -0.2223 0.082 Uiso 1 1 calc R . .
C7 C 0.4509(3) 0.1814(2) -0.08668(18) 0.0522(6) Uani 1 1 d . . .
C8 C 0.7004(3) 0.4511(2) -0.01416(17) 0.0501(6) Uani 1 1 d . . .
C9 C 0.7465(3) 0.4925(2) -0.09900(17) 0.0491(6) Uani 1 1 d . . .
H9 H 0.7088 0.4502 -0.1601 0.059 Uiso 1 1 calc R . .
C10 C 0.8462(3) 0.5943(2) -0.09575(17) 0.0492(6) Uani 1 1 d . . .
C11 C 0.9008(3) 0.6553(2) -0.00546(18) 0.0622(7) Uani 1 1 d . . .
H11 H 0.9696 0.7246 -0.0015 0.075 Uiso 1 1 calc R . .
C12 C 0.8549(3) 0.6150(3) 0.0786(2) 0.0727(8) Uani 1 1 d . . .
H12 H 0.8918 0.6574 0.1398 0.087 Uiso 1 1 calc R . .
C13 C 0.7569(3) 0.5147(3) 0.07458(18) 0.0669(7) Uani 1 1 d . . .
H13 H 0.7270 0.4881 0.1330 0.080 Uiso 1 1 calc R . .
C14 C 0.8933(2) 0.6373(2) -0.18684(16) 0.0459(5) Uani 1 1 d . . .
C15 C 0.9081(3) 0.5610(2) -0.26192(16) 0.0482(6) Uani 1 1 d . . .
H15 H 0.8861 0.4804 -0.2553 0.058 Uiso 1 1 calc R . .
C16 C 0.9544(2) 0.6012(2) -0.34609(16) 0.0463(5) Uani 1 1 d . . .
H16 H 0.9629 0.5476 -0.3963 0.056 Uiso 1 1 calc R . .
C17 C 0.9885(2) 0.7187(2) -0.35813(15) 0.0424(5) Uani 1 1 d . . .
C18 C 0.9732(3) 0.7946(2) -0.28404(17) 0.0511(6) Uani 1 1 d . . .
H18 H 0.9961 0.8751 -0.2906 0.061 Uiso 1 1 calc R . .
C19 C 0.9248(3) 0.7548(2) -0.20030(17) 0.0535(6) Uani 1 1 d . . .
H19 H 0.9131 0.8088 -0.1514 0.064 Uiso 1 1 calc R . .
C20 C 1.0511(2) 0.76413(19) -0.44417(16) 0.0433(5) Uani 1 1 d . . .
C21 C 0.9750(2) 0.74866(19) -0.53859(16) 0.0425(5) Uani 1 1 d . . .
C22 C 1.2115(2) 0.8251(2) -0.41474(16) 0.0456(5) Uani 1 1 d . . .
C23 C 1.2529(3) 0.9378(2) -0.43905(18) 0.0564(6) Uani 1 1 d . . .
H23 H 1.1788 0.9786 -0.4763 0.068 Uiso 1 1 calc R . .
C24 C 1.4024(3) 0.9909(3) -0.4090(2) 0.0715(8) Uani 1 1 d . . .
H24 H 1.4296 1.0681 -0.4253 0.086 Uiso 1 1 calc R . .
C25 C 1.5103(3) 0.9326(3) -0.3562(2) 0.0749(9) Uani 1 1 d . . .
H25 H 1.6127 0.9688 -0.3377 0.090 Uiso 1 1 calc R . .
C26 C 1.4717(3) 0.8216(3) -0.3298(2) 0.0684(8) Uani 1 1 d . . .
H26 H 1.5466 0.7814 -0.2926 0.082 Uiso 1 1 calc R . .
C27 C 1.3210(3) 0.7690(2) -0.35825(18) 0.0586(7) Uani 1 1 d . . .
H27 H 1.2933 0.6934 -0.3385 0.070 Uiso 1 1 calc R . .
C28 C 0.8136(2) 0.6918(2) -0.56642(16) 0.0438(5) Uani 1 1 d . . .
C29 C 0.7027(2) 0.7140(2) -0.51494(18) 0.0545(6) Uani 1 1 d . . .
H29 H 0.7281 0.7702 -0.4618 0.065 Uiso 1 1 calc R . .
C30 C 0.5571(3) 0.6560(3) -0.5398(2) 0.0672(8) Uani 1 1 d . . .
H30 H 0.4840 0.6716 -0.5029 0.081 Uiso 1 1 calc R . .
C31 C 0.5164(3) 0.5760(3) -0.6170(2) 0.0662(7) Uani 1 1 d . . .
H31 H 0.4162 0.5353 -0.6329 0.079 Uiso 1 1 calc R . .
C32 C 0.6218(3) 0.5549(2) -0.6713(2) 0.0629(7) Uani 1 1 d . . .
H32 H 0.5937 0.5005 -0.7258 0.075 Uiso 1 1 calc R . .
C33 C 0.7684(3) 0.6127(2) -0.64687(18) 0.0532(6) Uani 1 1 d . . .
H33 H 0.8397 0.5982 -0.6856 0.064 Uiso 1 1 calc R . .
C34 C 1.0493(2) 0.78316(19) -0.62299(15) 0.0415(5) Uani 1 1 d . . .
C35 C 0.9835(3) 0.8528(2) -0.69456(17) 0.0513(6) Uani 1 1 d . . .
H35 H 0.8920 0.8810 -0.6890 0.062 Uiso 1 1 calc R . .
C36 C 1.0500(3) 0.8816(2) -0.77412(18) 0.0579(7) Uani 1 1 d . . .
H36 H 1.0041 0.9298 -0.8222 0.070 Uiso 1 1 calc R . .
C37 C 1.1821(3) 0.8407(2) -0.78364(18) 0.0560(6) Uani 1 1 d . . .
H37 H 1.2276 0.8607 -0.8380 0.067 Uiso 1 1 calc R . .
C38 C 1.2474(3) 0.7708(2) -0.71386(18) 0.0517(6) Uani 1 1 d . . .
H38 H 1.3379 0.7417 -0.7206 0.062 Uiso 1 1 calc R . .
C39 C 1.1827(2) 0.7425(2) -0.63402(16) 0.0472(5) Uani 1 1 d . . .
H39 H 1.2297 0.6947 -0.5860 0.057 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
S1 C2 1.733(3) . ?
S1 C1 1.751(2) . ?
N1 C1 1.300(3) . ?
N1 C7 1.393(3) . ?
C1 C8 1.468(3) . ?
C2 C3 1.400(4) . ?
C2 C7 1.401(3) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.393(4) . ?
C8 C9 1.401(3) . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 C14 1.490(3) . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.394(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 C20 1.500(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.347(3) . ?
C20 C22 1.506(3) . ?
C21 C28 1.496(3) . ?
C21 C34 1.502(3) . ?
C22 C27 1.383(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 C33 1.396(3) . ?
C29 C30 1.376(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 C39 1.393(3) . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 89.66(12) . . ?
C1 N1 C7 110.98(19) . . ?
N1 C1 C8 123.5(2) . . ?
N1 C1 S1 115.13(19) . . ?
C8 C1 S1 121.31(17) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 S1 129.8(2) . . ?
C7 C2 S1 108.99(19) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 N1 125.2(2) . . ?
C6 C7 C2 119.5(3) . . ?
N1 C7 C2 115.2(2) . . ?
C13 C8 C9 118.3(2) . . ?
C13 C8 C1 122.3(2) . . ?
C9 C8 C1 119.4(2) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 C14 120.7(2) . . ?
C11 C10 C14 120.7(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 117.5(2) . . ?
C19 C14 C10 121.4(2) . . ?
C15 C14 C10 121.1(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 117.97(19) . . ?
C18 C17 C20 119.7(2) . . ?
C16 C17 C20 122.15(19) . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C17 124.0(2) . . ?
C21 C20 C22 122.98(19) . . ?
C17 C20 C22 112.96(18) . . ?
C20 C21 C28 122.36(19) . . ?
C20 C21 C34 121.92(19) . . ?
C28 C21 C34 115.68(18) . . ?
C27 C22 C23 118.5(2) . . ?
C27 C22 C20 119.0(2) . . ?
C23 C22 C20 122.5(2) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 121.1(3) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C33 117.0(2) . . ?
C29 C28 C21 122.8(2) . . ?
C33 C28 C21 120.15(18) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 121.3(2) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C35 C34 C39 118.03(19) . . ?
C35 C34 C21 120.89(18) . . ?
C39 C34 C21 121.04(19) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.9(2) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?

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
C7 N1 C1 C8 179.4(2) . . . . ?
C7 N1 C1 S1 0.1(2) . . . . ?
C2 S1 C1 N1 0.07(19) . . . . ?
C2 S1 C1 C8 -179.25(19) . . . . ?
C1 S1 C2 C3 178.3(2) . . . . ?
C1 S1 C2 C7 -0.19(17) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
S1 C2 C3 C4 -177.3(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 N1 177.0(2) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
C1 N1 C7 C6 -177.1(2) . . . . ?
C1 N1 C7 C2 -0.2(3) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
S1 C2 C7 C6 177.39(19) . . . . ?
C3 C2 C7 N1 -178.3(2) . . . . ?
S1 C2 C7 N1 0.3(3) . . . . ?
N1 C1 C8 C13 -175.8(2) . . . . ?
S1 C1 C8 C13 3.5(3) . . . . ?
N1 C1 C8 C9 4.2(3) . . . . ?
S1 C1 C8 C9 -176.56(17) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C1 C8 C9 C10 -179.8(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C14 -179.7(2) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C14 C10 C11 C12 179.3(2) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C9 C8 C13 C12 0.0(4) . . . . ?
C1 C8 C13 C12 179.9(2) . . . . ?
C9 C10 C14 C19 147.5(2) . . . . ?
C11 C10 C14 C19 -32.2(3) . . . . ?
C9 C10 C14 C15 -32.7(3) . . . . ?
C11 C10 C14 C15 147.5(2) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C10 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 C20 174.78(19) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C20 C17 C18 C19 -175.8(2) . . . . ?
C17 C18 C19 C14 1.4(4) . . . . ?
C15 C14 C19 C18 -1.7(3) . . . . ?
C10 C14 C19 C18 178.0(2) . . . . ?
C18 C17 C20 C21 -120.5(3) . . . . ?
C16 C17 C20 C21 64.1(3) . . . . ?
C18 C17 C20 C22 62.0(3) . . . . ?
C16 C17 C20 C22 -113.5(2) . . . . ?
C17 C20 C21 C28 5.0(3) . . . . ?
C22 C20 C21 C28 -177.63(19) . . . . ?
C17 C20 C21 C34 -172.39(19) . . . . ?
C22 C20 C21 C34 4.9(3) . . . . ?
C21 C20 C22 C27 -124.7(2) . . . . ?
C17 C20 C22 C27 52.9(3) . . . . ?
C21 C20 C22 C23 57.8(3) . . . . ?
C17 C20 C22 C23 -124.6(2) . . . . ?
C27 C22 C23 C24 1.7(3) . . . . ?
C20 C22 C23 C24 179.2(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C23 C22 C27 C26 -2.9(3) . . . . ?
C20 C22 C27 C26 179.5(2) . . . . ?
C25 C26 C27 C22 1.9(4) . . . . ?
C20 C21 C28 C29 42.0(3) . . . . ?
C34 C21 C28 C29 -140.5(2) . . . . ?
C20 C21 C28 C33 -138.0(2) . . . . ?
C34 C21 C28 C33 39.6(3) . . . . ?
C33 C28 C29 C30 3.1(4) . . . . ?
C21 C28 C29 C30 -176.8(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C28 0.9(4) . . . . ?
C29 C28 C33 C32 -3.0(4) . . . . ?
C21 C28 C33 C32 176.9(2) . . . . ?
C20 C21 C34 C35 -127.9(3) . . . . ?
C28 C21 C34 C35 54.5(3) . . . . ?
C20 C21 C34 C39 54.8(3) . . . . ?
C28 C21 C34 C39 -122.8(2) . . . . ?
C39 C34 C35 C36 -0.6(4) . . . . ?
C21 C34 C35 C36 -178.0(2) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C37 C38 C39 C34 0.6(4) . . . . ?
C35 C34 C39 C38 0.0(3) . . . . ?
C21 C34 C39 C38 177.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_rm139
_database_code_depnum_ccdc_archive 'CCDC 1044877'
_audit_update_record             
;
2015-01-22 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H56 N2 S2'
_chemical_formula_weight         1085.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   8.02640(10)
_cell_length_b                   25.9353(4)
_cell_length_c                   14.2385(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7070(10)
_cell_angle_gamma                90.00
_cell_volume                     2962.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10713
_cell_measurement_theta_min      3.1023
_cell_measurement_theta_max      71.2043

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_T_max  0.8440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20224
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         71.34
_reflns_number_total             10538
_reflns_number_gt                9746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+0.3040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00074(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(14)
_refine_ls_number_reflns         10538
_refine_ls_number_parameters     740
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.19274(8) 0.37102(3) -0.20702(5) 0.06794(19) Uani 1 1 d . . .
S2 S 0.82861(8) 0.14349(3) -0.04877(7) 0.0851(3) Uani 1 1 d . . .
N1 N 1.0102(3) 0.44809(9) -0.27707(14) 0.0584(5) Uani 1 1 d . . .
H1 H 0.9283 0.4685 -0.2901 0.070 Uiso 1 1 calc R . .
N2 N 0.9955(3) 0.06524(8) 0.01142(15) 0.0557(5) Uani 1 1 d . . .
H2 H 1.0751 0.0437 0.0229 0.067 Uiso 1 1 calc R . .
C1 C 1.0063(3) 0.40560(8) -0.22185(15) 0.0459(5) Uani 1 1 d . . .
C2 C 1.1757(3) 0.45248(10) -0.30951(16) 0.0521(5) Uani 1 1 d . . .
C3 C 1.2318(5) 0.49169(13) -0.3663(2) 0.0757(8) Uani 1 1 d . . .
H3 H 1.1591 0.5170 -0.3889 0.091 Uiso 1 1 calc R . .
C4 C 1.3960(5) 0.49245(16) -0.3886(2) 0.0894(11) Uani 1 1 d . . .
H4 H 1.4336 0.5188 -0.4269 0.107 Uiso 1 1 calc R . .
C5 C 1.5048(4) 0.45699(16) -0.3575(2) 0.0847(10) Uani 1 1 d . . .
H5 H 1.6159 0.4597 -0.3735 0.102 Uiso 1 1 calc R . .
C6 C 1.4554(4) 0.41602(13) -0.3017(2) 0.0705(7) Uani 1 1 d . . .
H6 H 1.5306 0.3910 -0.2809 0.085 Uiso 1 1 calc R . .
C7 C 1.2881(3) 0.41422(9) -0.27837(16) 0.0529(5) Uani 1 1 d . . .
C8 C 0.8573(3) 0.39051(10) -0.16835(16) 0.0499(5) Uani 1 1 d . . .
C9 C 0.7949(4) 0.42730(11) -0.1077(2) 0.0650(6) Uani 1 1 d . . .
H9 H 0.8432 0.4599 -0.1047 0.078 Uiso 1 1 calc R . .
C10 C 0.6629(4) 0.41616(13) -0.0521(2) 0.0739(8) Uani 1 1 d . . .
H10 H 0.6211 0.4411 -0.0122 0.089 Uiso 1 1 calc R . .
C11 C 0.5920(3) 0.36727(14) -0.05587(19) 0.0700(7) Uani 1 1 d . . .
H11 H 0.5039 0.3591 -0.0175 0.084 Uiso 1 1 calc R . .
C12 C 0.6525(3) 0.33110(11) -0.11643(18) 0.0602(6) Uani 1 1 d . . .
H12 H 0.6030 0.2987 -0.1192 0.072 Uiso 1 1 calc R . .
C13 C 0.7869(3) 0.34153(9) -0.17435(16) 0.0483(5) Uani 1 1 d . . .
C14 C 0.8400(3) 0.30171(9) -0.24171(15) 0.0448(5) Uani 1 1 d . . .
C15 C 0.8545(3) 0.25061(9) -0.21329(17) 0.0526(5) Uani 1 1 d . . .
H15 H 0.8332 0.2419 -0.1514 0.063 Uiso 1 1 calc R . .
C16 C 0.9001(3) 0.21253(10) -0.27546(16) 0.0540(5) Uani 1 1 d . . .
H16 H 0.9078 0.1786 -0.2547 0.065 Uiso 1 1 calc R . .
C17 C 0.9347(3) 0.22387(9) -0.36841(16) 0.0490(5) Uani 1 1 d . . .
C18 C 0.9186(3) 0.27531(9) -0.39704(15) 0.0484(5) Uani 1 1 d . . .
H18 H 0.9396 0.2841 -0.4589 0.058 Uiso 1 1 calc R . .
C19 C 0.8724(3) 0.31309(9) -0.33533(15) 0.0473(5) Uani 1 1 d . . .
H19 H 0.8624 0.3469 -0.3563 0.057 Uiso 1 1 calc R . .
C20 C 0.9760(3) 0.18218(9) -0.43532(16) 0.0508(5) Uani 1 1 d . . .
C21 C 1.0998(3) 0.18625(10) -0.49784(17) 0.0519(5) Uani 1 1 d . . .
C22 C 0.8741(3) 0.13464(10) -0.42529(17) 0.0564(6) Uani 1 1 d . . .
C23 C 0.7009(4) 0.13630(12) -0.42789(19) 0.0665(7) Uani 1 1 d . . .
H23 H 0.6465 0.1671 -0.4418 0.080 Uiso 1 1 calc R . .
C24 C 0.6084(5) 0.09234(16) -0.4099(2) 0.0880(11) Uani 1 1 d . . .
H24 H 0.4926 0.0935 -0.4129 0.106 Uiso 1 1 calc R . .
C25 C 0.6906(7) 0.04639(17) -0.3873(3) 0.1089(16) Uani 1 1 d . . .
H25 H 0.6296 0.0169 -0.3739 0.131 Uiso 1 1 calc R . .
C26 C 0.8593(7) 0.04471(14) -0.3850(3) 0.0986(12) Uani 1 1 d . . .
H26 H 0.9131 0.0139 -0.3704 0.118 Uiso 1 1 calc R . .
C27 C 0.9526(5) 0.08783(12) -0.4040(2) 0.0814(9) Uani 1 1 d . . .
H27 H 1.0683 0.0858 -0.4026 0.098 Uiso 1 1 calc R . .
C28 C 1.1164(3) 0.14986(10) -0.57788(17) 0.0555(6) Uani 1 1 d . . .
C29 C 1.2706(4) 0.13038(13) -0.6026(2) 0.0731(8) Uani 1 1 d . . .
H29 H 1.3662 0.1392 -0.5677 0.088 Uiso 1 1 calc R . .
C30 C 1.2815(5) 0.09737(16) -0.6802(3) 0.0939(12) Uani 1 1 d . . .
H30 H 1.3838 0.0832 -0.6949 0.113 Uiso 1 1 calc R . .
C31 C 1.1416(6) 0.08576(15) -0.7350(3) 0.0928(11) Uani 1 1 d . . .
H31 H 1.1495 0.0642 -0.7869 0.111 Uiso 1 1 calc R . .
C32 C 0.9930(5) 0.10611(16) -0.7123(2) 0.0874(10) Uani 1 1 d . . .
H32 H 0.8989 0.0991 -0.7498 0.105 Uiso 1 1 calc R . .
C33 C 0.9791(4) 0.13697(12) -0.63456(19) 0.0664(7) Uani 1 1 d . . .
H33 H 0.8748 0.1496 -0.6195 0.080 Uiso 1 1 calc R . .
C34 C 1.2294(3) 0.22765(10) -0.48919(18) 0.0535(5) Uani 1 1 d . . .
C35 C 1.2721(3) 0.25714(12) -0.5656(2) 0.0657(7) Uani 1 1 d . . .
H35 H 1.2182 0.2517 -0.6235 0.079 Uiso 1 1 calc R . .
C36 C 1.3949(4) 0.29491(13) -0.5570(3) 0.0763(8) Uani 1 1 d . . .
H36 H 1.4216 0.3148 -0.6088 0.092 Uiso 1 1 calc R . .
C37 C 1.4759(4) 0.30277(14) -0.4727(3) 0.0837(9) Uani 1 1 d . . .
H37 H 1.5575 0.3281 -0.4667 0.100 Uiso 1 1 calc R . .
C38 C 1.4365(4) 0.27299(15) -0.3966(3) 0.0843(9) Uani 1 1 d . . .
H38 H 1.4931 0.2779 -0.3393 0.101 Uiso 1 1 calc R . .
C39 C 1.3139(3) 0.23610(13) -0.4045(2) 0.0668(7) Uani 1 1 d . . .
H39 H 1.2874 0.2166 -0.3522 0.080 Uiso 1 1 calc R . .
C40 C 1.0099(3) 0.10712(9) -0.03695(16) 0.0492(5) Uani 1 1 d . . .
C41 C 0.8336(3) 0.05967(9) 0.04239(15) 0.0484(5) Uani 1 1 d . . .
C42 C 0.7759(4) 0.01885(13) 0.0952(2) 0.0762(9) Uani 1 1 d . . .
H42 H 0.8476 -0.0076 0.1142 0.091 Uiso 1 1 calc R . .
C43 C 0.6118(4) 0.01797(14) 0.1191(2) 0.0774(8) Uani 1 1 d . . .
H43 H 0.5728 -0.0093 0.1545 0.093 Uiso 1 1 calc R . .
C44 C 0.5045(3) 0.05633(13) 0.0919(2) 0.0698(7) Uani 1 1 d . . .
H44 H 0.3932 0.0544 0.1080 0.084 Uiso 1 1 calc R . .
C45 C 0.5584(3) 0.09742(13) 0.0414(2) 0.0743(8) Uani 1 1 d . . .
H45 H 0.4859 0.1239 0.0240 0.089 Uiso 1 1 calc R . .
C46 C 0.7255(3) 0.09867(10) 0.01638(18) 0.0549(5) Uani 1 1 d . . .
C47 C 1.1610(3) 0.12207(10) -0.08707(17) 0.0524(5) Uani 1 1 d . . .
C48 C 1.2322(3) 0.17149(10) -0.08166(16) 0.0505(5) Uani 1 1 d . . .
C49 C 1.3682(3) 0.18189(12) -0.13885(18) 0.0626(6) Uani 1 1 d . . .
H49 H 1.4168 0.2144 -0.1370 0.075 Uiso 1 1 calc R . .
C50 C 1.4313(3) 0.14468(14) -0.1978(2) 0.0724(8) Uani 1 1 d . . .
H50 H 1.5204 0.1526 -0.2355 0.087 Uiso 1 1 calc R . .
C51 C 1.3634(4) 0.09621(14) -0.2009(2) 0.0782(8) Uani 1 1 d . . .
H51 H 1.4071 0.0711 -0.2398 0.094 Uiso 1 1 calc R . .
C52 C 1.2288(4) 0.08498(13) -0.1455(2) 0.0705(7) Uani 1 1 d . . .
H52 H 1.1829 0.0521 -0.1474 0.085 Uiso 1 1 calc R . .
C53 C 1.1794(3) 0.21152(10) -0.01530(16) 0.0482(5) Uani 1 1 d . . .
C54 C 1.1482(3) 0.20016(10) 0.07869(16) 0.0500(5) Uani 1 1 d . . .
H54 H 1.1569 0.1662 0.0993 0.060 Uiso 1 1 calc R . .
C55 C 1.1052(3) 0.23771(10) 0.14106(16) 0.0513(5) Uani 1 1 d . . .
H55 H 1.0858 0.2288 0.2031 0.062 Uiso 1 1 calc R . .
C56 C 1.0898(3) 0.28933(10) 0.11278(16) 0.0501(5) Uani 1 1 d . . .
C57 C 1.1243(3) 0.30090(11) 0.01936(17) 0.0566(6) Uani 1 1 d . . .
H57 H 1.1186 0.3349 -0.0010 0.068 Uiso 1 1 calc R . .
C58 C 1.1663(3) 0.26302(10) -0.04278(16) 0.0547(6) Uani 1 1 d . . .
H58 H 1.1864 0.2719 -0.1047 0.066 Uiso 1 1 calc R . .
C59 C 1.0481(3) 0.33078(10) 0.18050(17) 0.0537(5) Uani 1 1 d . . .
C60 C 0.9223(3) 0.32649(10) 0.24121(17) 0.0549(5) Uani 1 1 d . . .
C61 C 0.7935(3) 0.28558(11) 0.23184(19) 0.0588(6) Uani 1 1 d . . .
C62 C 0.7099(3) 0.27743(13) 0.1459(2) 0.0702(7) Uani 1 1 d . . .
H62 H 0.7365 0.2974 0.0942 0.084 Uiso 1 1 calc R . .
C63 C 0.5871(4) 0.23987(16) 0.1367(3) 0.0870(10) Uani 1 1 d . . .
H63 H 0.5326 0.2346 0.0790 0.104 Uiso 1 1 calc R . .
C64 C 0.5462(4) 0.21051(15) 0.2130(3) 0.0871(10) Uani 1 1 d . . .
H64 H 0.4639 0.1854 0.2069 0.105 Uiso 1 1 calc R . .
C65 C 0.6255(4) 0.21814(14) 0.2971(3) 0.0827(9) Uani 1 1 d . . .
H65 H 0.5981 0.1980 0.3483 0.099 Uiso 1 1 calc R . .
C66 C 0.7471(4) 0.25571(13) 0.3073(2) 0.0692(7) Uani 1 1 d . . .
H66 H 0.7986 0.2610 0.3659 0.083 Uiso 1 1 calc R . .
C67 C 0.9030(3) 0.36276(10) 0.32162(17) 0.0559(6) Uani 1 1 d . . .
C68 C 0.7484(4) 0.38244(15) 0.3437(2) 0.0773(8) Uani 1 1 d . . .
H68 H 0.6541 0.3734 0.3080 0.093 Uiso 1 1 calc R . .
C69 C 0.7350(5) 0.41618(17) 0.4207(3) 0.0953(12) Uani 1 1 d . . .
H69 H 0.6318 0.4301 0.4343 0.114 Uiso 1 1 calc R . .
C70 C 0.8710(6) 0.42863(16) 0.4754(3) 0.0973(12) Uani 1 1 d . . .
H70 H 0.8608 0.4508 0.5263 0.117 Uiso 1 1 calc R . .
C71 C 1.0216(5) 0.40847(15) 0.4551(2) 0.0868(10) Uani 1 1 d . . .
H71 H 1.1146 0.4169 0.4925 0.104 Uiso 1 1 calc R . .
C72 C 1.0385(4) 0.37559(12) 0.37973(18) 0.0668(6) Uani 1 1 d . . .
H72 H 1.1427 0.3618 0.3677 0.080 Uiso 1 1 calc R . .
C73 C 1.1518(3) 0.37840(10) 0.17378(16) 0.0565(5) Uani 1 1 d . . .
C74 C 1.0777(4) 0.42611(13) 0.1625(2) 0.0776(8) Uani 1 1 d . . .
H74 H 0.9622 0.4289 0.1616 0.093 Uiso 1 1 calc R . .
C75 C 1.1753(6) 0.47014(15) 0.1523(3) 0.0982(12) Uani 1 1 d . . .
H75 H 1.1244 0.5022 0.1455 0.118 Uiso 1 1 calc R . .
C76 C 1.3448(6) 0.46657(15) 0.1523(3) 0.0973(12) Uani 1 1 d . . .
H76 H 1.4095 0.4959 0.1442 0.117 Uiso 1 1 calc R . .
C77 C 1.4188(4) 0.41946(16) 0.1643(2) 0.0838(10) Uani 1 1 d . . .
H77 H 1.5345 0.4171 0.1661 0.101 Uiso 1 1 calc R . .
C78 C 1.3251(3) 0.37534(13) 0.17377(19) 0.0651(6) Uani 1 1 d . . .
H78 H 1.3775 0.3435 0.1801 0.078 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
S1 C7 1.709(2) . ?
S1 C1 1.752(2) . ?
S2 C46 1.715(2) . ?
S2 C40 1.738(2) . ?
N1 C1 1.355(3) . ?
N1 C2 1.423(3) . ?
N1 H1 0.8600 . ?
N2 C40 1.293(3) . ?
N2 C41 1.392(3) . ?
N2 H2 0.8600 . ?
C1 C8 1.489(3) . ?
C2 C3 1.383(4) . ?
C2 C7 1.404(4) . ?
C3 C4 1.364(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.335(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.391(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.481(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(3) . ?
C17 C20 1.485(3) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.358(3) . ?
C20 C22 1.489(3) . ?
C21 C28 1.489(3) . ?
C21 C34 1.498(3) . ?
C22 C23 1.390(4) . ?
C22 C27 1.397(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.354(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.387(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.403(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.353(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.381(4) . ?
C34 C39 1.383(4) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.364(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.376(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C47 1.477(3) . ?
C41 C46 1.376(3) . ?
C41 C42 1.386(4) . ?
C42 C43 1.370(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.398(4) . ?
C45 H45 0.9300 . ?
C47 C52 1.393(4) . ?
C47 C48 1.404(4) . ?
C48 C49 1.408(3) . ?
C48 C53 1.474(3) . ?
C49 C50 1.385(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.395(4) . ?
C53 C54 1.400(3) . ?
C54 C55 1.369(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.402(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.399(3) . ?
C56 C59 1.489(3) . ?
C57 C58 1.371(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.354(3) . ?
C59 C73 1.494(4) . ?
C60 C61 1.484(4) . ?
C60 C67 1.493(4) . ?
C61 C66 1.385(4) . ?
C61 C62 1.394(4) . ?
C62 C63 1.389(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.374(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.353(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.384(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.386(4) . ?
C67 C72 1.388(4) . ?
C68 C69 1.409(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.361(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.355(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.381(4) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.380(4) . ?
C73 C78 1.393(4) . ?
C74 C75 1.395(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.364(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.367(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.378(5) . ?
C77 H77 0.9300 . ?
C78 H78 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
C7 S1 C1 89.36(11) . . ?
C46 S2 C40 89.76(12) . . ?
C1 N1 C2 106.9(2) . . ?
C1 N1 H1 126.5 . . ?
C2 N1 H1 126.5 . . ?
C40 N2 C41 110.8(2) . . ?
C40 N2 H2 124.6 . . ?
C41 N2 H2 124.6 . . ?
N1 C1 C8 122.9(2) . . ?
N1 C1 S1 116.88(17) . . ?
C8 C1 S1 119.99(17) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 N1 124.9(3) . . ?
C7 C2 N1 116.0(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.0(3) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 S1 128.0(2) . . ?
C2 C7 S1 110.85(18) . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 C1 116.6(2) . . ?
C13 C8 C1 122.6(2) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 117.2(2) . . ?
C8 C13 C14 123.5(2) . . ?
C12 C13 C14 119.1(2) . . ?
C15 C14 C19 117.6(2) . . ?
C15 C14 C13 120.0(2) . . ?
C19 C14 C13 122.4(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C20 120.7(2) . . ?
C18 C17 C20 121.8(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C17 123.1(2) . . ?
C21 C20 C22 122.8(2) . . ?
C17 C20 C22 114.06(19) . . ?
C20 C21 C28 122.4(2) . . ?
C20 C21 C34 121.5(2) . . ?
C28 C21 C34 116.1(2) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 C20 121.6(2) . . ?
C27 C22 C20 119.7(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C33 C28 C29 117.5(3) . . ?
C33 C28 C21 120.7(2) . . ?
C29 C28 C21 121.6(2) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C35 C34 C39 118.2(2) . . ?
C35 C34 C21 121.3(2) . . ?
C39 C34 C21 120.4(2) . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
N2 C40 C47 124.4(2) . . ?
N2 C40 S2 114.81(17) . . ?
C47 C40 S2 120.54(18) . . ?
C46 C41 C42 119.3(2) . . ?
C46 C41 N2 115.2(2) . . ?
C42 C41 N2 125.5(2) . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C45 121.1(2) . . ?
C41 C46 S2 109.47(18) . . ?
C45 C46 S2 129.4(2) . . ?
C52 C47 C48 119.9(2) . . ?
C52 C47 C40 116.6(2) . . ?
C48 C47 C40 123.4(2) . . ?
C47 C48 C49 117.7(2) . . ?
C47 C48 C53 123.6(2) . . ?
C49 C48 C53 118.6(2) . . ?
C50 C49 C48 121.4(3) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.3(3) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C51 C52 C47 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C58 C53 C54 117.1(2) . . ?
C58 C53 C48 121.0(2) . . ?
C54 C53 C48 121.8(2) . . ?
C55 C54 C53 121.8(2) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 117.4(2) . . ?
C57 C56 C59 121.0(2) . . ?
C55 C56 C59 121.5(2) . . ?
C58 C57 C56 121.3(2) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C53 121.6(2) . . ?
C57 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
C60 C59 C56 122.7(2) . . ?
C60 C59 C73 122.4(2) . . ?
C56 C59 C73 114.8(2) . . ?
C59 C60 C61 122.2(2) . . ?
C59 C60 C67 122.3(2) . . ?
C61 C60 C67 115.6(2) . . ?
C66 C61 C62 117.5(3) . . ?
C66 C61 C60 122.2(2) . . ?
C62 C61 C60 120.2(3) . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 121.1(3) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
C68 C67 C72 117.9(3) . . ?
C68 C67 C60 121.3(3) . . ?
C72 C67 C60 120.7(2) . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 120.9(3) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C71 C70 C69 119.4(3) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 120.9(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 121.2(3) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C74 C73 C78 118.5(3) . . ?
C74 C73 C59 120.7(2) . . ?
C78 C73 C59 120.7(2) . . ?
C73 C74 C75 120.3(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 119.4(3) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C76 C77 C78 121.2(3) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C73 120.0(3) . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?

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
C2 N1 C1 C8 174.8(2) . . . . ?
C2 N1 C1 S1 0.2(2) . . . . ?
C7 S1 C1 N1 -0.26(18) . . . . ?
C7 S1 C1 C8 -175.02(19) . . . . ?
C1 N1 C2 C3 -178.5(3) . . . . ?
C1 N1 C2 C7 -0.1(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
N1 C2 C3 C4 176.9(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C5 C6 C7 S1 -176.5(2) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
N1 C2 C7 C6 -176.7(2) . . . . ?
C3 C2 C7 S1 178.4(2) . . . . ?
N1 C2 C7 S1 -0.1(3) . . . . ?
C1 S1 C7 C6 176.5(2) . . . . ?
C1 S1 C7 C2 0.18(18) . . . . ?
N1 C1 C8 C9 -55.5(3) . . . . ?
S1 C1 C8 C9 119.0(2) . . . . ?
N1 C1 C8 C13 127.5(2) . . . . ?
S1 C1 C8 C13 -58.1(3) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C1 C8 C9 C10 -176.9(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C9 C8 C13 C12 -0.5(4) . . . . ?
C1 C8 C13 C12 176.5(2) . . . . ?
C9 C8 C13 C14 175.9(2) . . . . ?
C1 C8 C13 C14 -7.1(3) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C12 C13 C14 -176.7(2) . . . . ?
C8 C13 C14 C15 139.2(2) . . . . ?
C12 C13 C14 C15 -44.5(3) . . . . ?
C8 C13 C14 C19 -42.8(3) . . . . ?
C12 C13 C14 C19 133.6(2) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C16 178.5(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C20 -177.2(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C20 C17 C18 C19 176.8(2) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
C13 C14 C19 C18 -178.8(2) . . . . ?
C16 C17 C20 C21 -137.6(3) . . . . ?
C18 C17 C20 C21 46.5(3) . . . . ?
C16 C17 C20 C22 40.1(3) . . . . ?
C18 C17 C20 C22 -135.8(2) . . . . ?
C17 C20 C21 C28 -166.2(2) . . . . ?
C22 C20 C21 C28 16.3(4) . . . . ?
C17 C20 C21 C34 14.6(4) . . . . ?
C22 C20 C21 C34 -162.9(2) . . . . ?
C21 C20 C22 C23 -128.6(3) . . . . ?
C17 C20 C22 C23 53.6(3) . . . . ?
C21 C20 C22 C27 57.5(4) . . . . ?
C17 C20 C22 C27 -120.2(3) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C20 C22 C23 C24 -174.1(3) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?
C23 C22 C27 C26 -0.7(5) . . . . ?
C20 C22 C27 C26 173.3(3) . . . . ?
C20 C21 C28 C33 46.9(4) . . . . ?
C34 C21 C28 C33 -133.7(3) . . . . ?
C20 C21 C28 C29 -137.5(3) . . . . ?
C34 C21 C28 C29 41.8(4) . . . . ?
C33 C28 C29 C30 -2.4(5) . . . . ?
C21 C28 C29 C30 -178.1(3) . . . . ?
C28 C29 C30 C31 2.9(6) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C32 C33 C28 2.0(6) . . . . ?
C29 C28 C33 C32 0.1(5) . . . . ?
C21 C28 C33 C32 175.8(3) . . . . ?
C20 C21 C34 C35 -132.4(3) . . . . ?
C28 C21 C34 C35 48.3(3) . . . . ?
C20 C21 C34 C39 49.8(3) . . . . ?
C28 C21 C34 C39 -129.5(3) . . . . ?
C39 C34 C35 C36 -1.1(4) . . . . ?
C21 C34 C35 C36 -178.9(3) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C37 C38 C39 C34 0.9(5) . . . . ?
C35 C34 C39 C38 0.2(4) . . . . ?
C21 C34 C39 C38 178.1(3) . . . . ?
C41 N2 C40 C47 -174.2(2) . . . . ?
C41 N2 C40 S2 0.2(3) . . . . ?
C46 S2 C40 N2 -0.1(2) . . . . ?
C46 S2 C40 C47 174.5(2) . . . . ?
C40 N2 C41 C46 -0.2(3) . . . . ?
C40 N2 C41 C42 179.4(3) . . . . ?
C46 C41 C42 C43 0.9(5) . . . . ?
N2 C41 C42 C43 -178.6(3) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C42 C41 C46 C45 -0.8(4) . . . . ?
N2 C41 C46 C45 178.8(3) . . . . ?
C42 C41 C46 S2 -179.5(2) . . . . ?
N2 C41 C46 S2 0.1(3) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C44 C45 C46 S2 178.1(3) . . . . ?
C40 S2 C46 C41 0.0(2) . . . . ?
C40 S2 C46 C45 -178.6(3) . . . . ?
N2 C40 C47 C52 50.1(4) . . . . ?
S2 C40 C47 C52 -123.9(2) . . . . ?
N2 C40 C47 C48 -132.9(3) . . . . ?
S2 C40 C47 C48 53.0(3) . . . . ?
C52 C47 C48 C49 1.9(4) . . . . ?
C40 C47 C48 C49 -175.0(2) . . . . ?
C52 C47 C48 C53 -173.9(2) . . . . ?
C40 C47 C48 C53 9.2(4) . . . . ?
C47 C48 C49 C50 -0.6(4) . . . . ?
C53 C48 C49 C50 175.4(2) . . . . ?
C48 C49 C50 C51 -0.9(5) . . . . ?
C49 C50 C51 C52 1.1(5) . . . . ?
C50 C51 C52 C47 0.2(5) . . . . ?
C48 C47 C52 C51 -1.7(5) . . . . ?
C40 C47 C52 C51 175.3(3) . . . . ?
C47 C48 C53 C58 -139.9(2) . . . . ?
C49 C48 C53 C58 44.3(3) . . . . ?
C47 C48 C53 C54 43.2(3) . . . . ?
C49 C48 C53 C54 -132.6(2) . . . . ?
C58 C53 C54 C55 0.5(3) . . . . ?
C48 C53 C54 C55 177.6(2) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C57 -1.6(3) . . . . ?
C54 C55 C56 C59 -178.1(2) . . . . ?
C55 C56 C57 C58 2.0(4) . . . . ?
C59 C56 C57 C58 178.6(2) . . . . ?
C56 C57 C58 C53 -1.2(4) . . . . ?
C54 C53 C58 C57 -0.1(4) . . . . ?
C48 C53 C58 C57 -177.2(2) . . . . ?
C57 C56 C59 C60 136.0(3) . . . . ?
C55 C56 C59 C60 -47.6(3) . . . . ?
C57 C56 C59 C73 -41.7(3) . . . . ?
C55 C56 C59 C73 134.7(2) . . . . ?
C56 C59 C60 C61 -13.4(4) . . . . ?
C73 C59 C60 C61 164.1(2) . . . . ?
C56 C59 C60 C67 167.0(2) . . . . ?
C73 C59 C60 C67 -15.4(4) . . . . ?
C59 C60 C61 C66 132.2(3) . . . . ?
C67 C60 C61 C66 -48.2(4) . . . . ?
C59 C60 C61 C62 -50.4(4) . . . . ?
C67 C60 C61 C62 129.2(3) . . . . ?
C66 C61 C62 C63 -1.3(4) . . . . ?
C60 C61 C62 C63 -178.8(3) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C65 -0.1(6) . . . . ?
C63 C64 C65 C66 0.6(6) . . . . ?
C64 C65 C66 C61 -1.5(5) . . . . ?
C62 C61 C66 C65 1.8(4) . . . . ?
C60 C61 C66 C65 179.3(3) . . . . ?
C59 C60 C67 C68 136.9(3) . . . . ?
C61 C60 C67 C68 -42.7(4) . . . . ?
C59 C60 C67 C72 -46.7(4) . . . . ?
C61 C60 C67 C72 133.7(3) . . . . ?
C72 C67 C68 C69 2.8(5) . . . . ?
C60 C67 C68 C69 179.4(3) . . . . ?
C67 C68 C69 C70 -1.9(6) . . . . ?
C68 C69 C70 C71 0.4(6) . . . . ?
C69 C70 C71 C72 0.1(6) . . . . ?
C70 C71 C72 C67 1.0(5) . . . . ?
C68 C67 C72 C71 -2.4(5) . . . . ?
C60 C67 C72 C71 -179.0(3) . . . . ?
C60 C59 C73 C74 -51.4(4) . . . . ?
C56 C59 C73 C74 126.3(3) . . . . ?
C60 C59 C73 C78 132.0(3) . . . . ?
C56 C59 C73 C78 -50.3(3) . . . . ?
C78 C73 C74 C75 -0.7(5) . . . . ?
C59 C73 C74 C75 -177.3(3) . . . . ?
C73 C74 C75 C76 0.8(6) . . . . ?
C74 C75 C76 C77 -1.3(6) . . . . ?
C75 C76 C77 C78 1.8(6) . . . . ?
C76 C77 C78 C73 -1.8(5) . . . . ?
C74 C73 C78 C77 1.2(4) . . . . ?
C59 C73 C78 C77 177.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        71.34
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.037
