# 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_15283
_database_code_depnum_ccdc_archive 'CCDC 1421852'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 N3 S2'
_chemical_formula_sum            'C52 H41 N3 S2'
_chemical_formula_weight         772.00

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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   27.1164(12)
_cell_length_b                   14.8221(7)
_cell_length_c                   20.8971(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8399.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            blue(dark)
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.79
_exptl_crystal_size_min          0.55
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56476
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.08
_reflns_number_total             7406
_reflns_number_gt                4993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.1267P)²+6.8150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7406
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2335
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002

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
C1 C 0.52878(14) 0.2854(4) 0.1403(2) 0.0584(13) Uani 1 1 d . . .
C2 C 0.53458(17) 0.1978(4) 0.1679(2) 0.0719(15) Uani 1 1 d . E .
H2 H 0.5112 0.1702 0.1955 0.086 Uiso 1 1 calc R A 2
C3 C 0.57772(17) 0.1590(4) 0.1495(2) 0.0676(14) Uani 1 1 d . . .
H3 H 0.5885 0.1017 0.1643 0.081 Uiso 1 1 calc R B 2
C4 C 0.60536(18) 0.2134(3) 0.1054(2) 0.0602(13) Uani 1 1 d . E .
C5 C 0.64849(15) 0.1905(3) 0.0738(2) 0.0461(10) Uani 1 1 d . . .
C6 C 0.66958(13) 0.0990(3) 0.08368(19) 0.0415(9) Uani 1 1 d . E .
C7 C 0.64238(15) 0.0214(3) 0.0740(2) 0.0481(10) Uani 1 1 d . . .
H7 H 0.6096 0.0260 0.0583 0.058 Uiso 1 1 calc R E .
C8 C 0.66189(16) -0.0626(3) 0.0867(2) 0.0517(11) Uani 1 1 d . E .
H8 H 0.6421 -0.1147 0.0807 0.062 Uiso 1 1 calc R . .
C9 C 0.71016(17) -0.0721(3) 0.1081(2) 0.0535(11) Uani 1 1 d . . .
C10 C 0.7308(2) -0.1636(3) 0.1241(3) 0.0764(16) Uani 1 1 d . E .
H10A H 0.7651 -0.1573 0.1382 0.115 Uiso 1 1 calc R . .
H10B H 0.7295 -0.2022 0.0861 0.115 Uiso 1 1 calc R . .
H10C H 0.7112 -0.1909 0.1584 0.115 Uiso 1 1 calc R . .
C11 C 0.73801(15) 0.0052(3) 0.1151(2) 0.0482(10) Uani 1 1 d . E .
H11 H 0.7714 0.0001 0.1282 0.058 Uiso 1 1 calc R . .
C12 C 0.71850(14) 0.0894(3) 0.1036(2) 0.0442(10) Uani 1 1 d . . .
H12 H 0.7385 0.1414 0.1093 0.053 Uiso 1 1 calc R E .
C13 C 0.67318(19) 0.2517(3) 0.0320(2) 0.0575(12) Uani 1 1 d . E .
C14 C 0.71463(19) 0.2323(3) -0.0085(2) 0.0626(13) Uani 1 1 d . . .
H14 H 0.7299 0.1749 -0.0128 0.075 Uiso 1 1 calc R E .
C15 C 0.7286(2) 0.3087(3) -0.0396(2) 0.0644(13) Uani 1 1 d . E .
H15 H 0.7551 0.3137 -0.0692 0.077 Uiso 1 1 calc R . .
C16 C 0.69614(17) 0.3809(3) -0.0201(2) 0.0556(12) Uani 1 1 d . . .
C17 C 0.69701(14) 0.4693(3) -0.04062(19) 0.0441(10) Uani 1 1 d . D .
C18 C 0.73483(14) 0.4959(3) -0.08894(19) 0.0404(9) Uani 1 1 d . . .
C19 C 0.78422(14) 0.4996(3) -0.0721(2) 0.0478(10) Uani 1 1 d . E .
H19 H 0.7936 0.4871 -0.0292 0.057 Uiso 1 1 calc R . .
C20 C 0.82005(16) 0.5212(3) -0.1166(2) 0.0560(12) Uani 1 1 d . . .
H20 H 0.8536 0.5244 -0.1037 0.067 Uiso 1 1 calc R E .
C21 C 0.80750(18) 0.5384(3) -0.1801(2) 0.0575(12) Uani 1 1 d . E .
C22 C 0.8473(2) 0.5579(4) -0.2287(3) 0.0879(18) Uani 1 1 d . . .
H22A H 0.8796 0.5557 -0.2077 0.132 Uiso 1 1 calc R E .
H22B H 0.8421 0.6180 -0.2469 0.132 Uiso 1 1 calc R . .
H22C H 0.8460 0.5126 -0.2628 0.132 Uiso 1 1 calc R . .
C23 C 0.75791(19) 0.5350(3) -0.1963(2) 0.0648(13) Uani 1 1 d . . .
H23 H 0.7483 0.5466 -0.2393 0.078 Uiso 1 1 calc R E .
C24 C 0.72235(17) 0.5154(3) -0.1514(2) 0.0566(12) Uani 1 1 d . E .
H24 H 0.6886 0.5152 -0.1636 0.068 Uiso 1 1 calc R . .
C25 C 0.66471(14) 0.5396(3) -0.0185(2) 0.0505(11) Uani 1 1 d . . .
C26 C 0.66203(15) 0.6288(3) -0.0380(2) 0.0543(11) Uani 1 1 d . D .
H26 H 0.6823 0.6543 -0.0704 0.065 Uiso 1 1 calc R . .
C27 C 0.62577(15) 0.6772(3) -0.0043(2) 0.0543(11) Uani 1 1 d . . .
H27 H 0.6187 0.7393 -0.0111 0.065 Uiso 1 1 calc R C 2
C28 C 0.60190(14) 0.6244(3) 0.0393(2) 0.0468(10) Uani 1 1 d . D .
C29 C 0.56394(14) 0.6511(3) 0.0893(2) 0.0468(10) Uani 1 1 d . . .
C30 C 0.54014(15) 0.7398(3) 0.0695(2) 0.0519(11) Uani 1 1 d . D .
C31 C 0.4987(2) 0.8354(3) 0.0067(3) 0.0794(16) Uani 1 1 d . D .
H31 H 0.4807 0.8586 -0.0286 0.095 Uiso 1 1 calc R . .
C32 C 0.5125(2) 0.8834(4) 0.0589(3) 0.099(2) Uani 1 1 d . D .
H32 H 0.5054 0.9448 0.0679 0.119 Uiso 1 1 calc R . .
C33 C 0.5399(2) 0.8221(4) 0.0973(3) 0.0797(16) Uani 1 1 d . . .
H33 H 0.5557 0.8368 0.1365 0.096 Uiso 1 1 calc R D .
C34 C 0.58793(15) 0.6625(3) 0.1556(2) 0.0527(11) Uani 1 1 d . D .
C35 C 0.63880(17) 0.6613(3) 0.1651(2) 0.0625(13) Uani 1 1 d . . .
H35 H 0.6604 0.6526 0.1298 0.075 Uiso 1 1 calc R D .
C36 C 0.6576(2) 0.6727(4) 0.2255(3) 0.0784(16) Uani 1 1 d . D .
H36 H 0.6923 0.6701 0.2315 0.094 Uiso 1 1 calc R . .
C37 C 0.6281(2) 0.6874(4) 0.2767(3) 0.0806(17) Uani 1 1 d . . .
C38 C 0.6490(3) 0.7045(5) 0.3434(3) 0.116(3) Uani 1 1 d . D .
H38A H 0.6219 0.7145 0.3735 0.175 Uiso 1 1 calc R . .
H38B H 0.6703 0.7579 0.3424 0.175 Uiso 1 1 calc R . .
H38C H 0.6683 0.6520 0.3571 0.175 Uiso 1 1 calc R . .
C39 C 0.5784(3) 0.6881(5) 0.2677(3) 0.107(2) Uani 1 1 d . D .
H39 H 0.5570 0.6991 0.3028 0.129 Uiso 1 1 calc R . .
C40 C 0.5592(2) 0.6728(5) 0.2079(3) 0.100(2) Uani 1 1 d . . .
H40 H 0.5244 0.6693 0.2031 0.120 Uiso 1 1 calc R D .
C41 C 0.52464(15) 0.5769(3) 0.09528(19) 0.0431(9) Uani 1 1 d . D .
C42 C 0.47589(16) 0.5749(3) 0.0796(2) 0.0532(11) Uani 1 1 d . . .
H42 H 0.4582 0.6227 0.0598 0.064 Uiso 1 1 calc R D .
C43 C 0.45564(16) 0.4904(3) 0.0975(2) 0.0566(12) Uani 1 1 d . D .
H43 H 0.4220 0.4737 0.0926 0.068 Uiso 1 1 calc R . .
C44 C 0.49205(14) 0.4358(3) 0.12326(19) 0.0524(11) Uani 1 1 d . . .
C45 C 0.48986(13) 0.3440(3) 0.14488(19) 0.0498(11) Uani 1 1 d . D .
C46 C 0.44161(13) 0.3119(3) 0.17057(19) 0.0443(10) Uani 1 1 d . . .
C47 C 0.41457(14) 0.3639(3) 0.21351(19) 0.0470(10) Uani 1 1 d . D .
H47 H 0.4272 0.4202 0.2278 0.056 Uiso 1 1 calc R . .
C48 C 0.36910(15) 0.3334(3) 0.2356(2) 0.0537(11) Uani 1 1 d . . .
H48 H 0.3514 0.3690 0.2657 0.064 Uiso 1 1 calc R D .
C49 C 0.34903(15) 0.2533(3) 0.2151(2) 0.0524(11) Uani 1 1 d . D .
C50 C 0.29963(18) 0.2216(4) 0.2389(3) 0.0855(18) Uani 1 1 d . . .
H50A H 0.2865 0.2652 0.2697 0.128 Uiso 1 1 calc R D .
H50B H 0.3034 0.1627 0.2597 0.128 Uiso 1 1 calc R . .
H50C H 0.2768 0.2161 0.2027 0.128 Uiso 1 1 calc R . .
C51 C 0.37555(16) 0.2025(3) 0.1715(2) 0.0573(12) Uani 1 1 d . . .
H51 H 0.3621 0.1475 0.1560 0.069 Uiso 1 1 calc R D .
C52 C 0.42130(14) 0.2303(3) 0.1501(2) 0.0511(11) Uani 1 1 d . D .
H52 H 0.4392 0.1934 0.1211 0.061 Uiso 1 1 calc R . .
N3 N 0.51479(13) 0.7484(2) 0.01284(19) 0.0590(10) Uani 1 1 d . . .
H3A H 0.5097 0.7049 -0.0150 0.071 Uiso 1 1 calc R D .
S1 S 0.62190(7) 0.50980(14) 0.03989(10) 0.0398(4) Uani 0.65 1 d P D 1
S2 S 0.58112(5) 0.32406(14) 0.09268(9) 0.0407(4) Uani 0.65 1 d P E 1
S1' S 0.55278(13) 0.4740(3) 0.12683(19) 0.0469(9) Uani 0.35 1 d P D 2
S2' S 0.64072(14) 0.3585(2) 0.03469(16) 0.0437(7) Uani 0.35 1 d P E 2
N1 N 0.5302(2) 0.4978(5) 0.1222(3) 0.0483(18) Uani 0.65 1 d P D 1
H1 H 0.5587 0.4838 0.1398 0.058 Uiso 0.65 1 calc PR D 1
N2 N 0.6677(2) 0.3400(4) 0.0230(3) 0.0438(14) Uani 0.65 1 d P E 1
N1' N 0.6276(4) 0.5562(9) 0.0296(6) 0.051(3) Uani 0.35 1 d P D 2
H1' H 0.6224 0.5112 0.0562 0.061 Uiso 0.35 1 calc PR D 2
N2' N 0.5696(4) 0.2731(8) 0.1055(5) 0.045(3) Uani 0.35 1 d P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2' 1.338(11) . ?
C1 C45 1.370(6) . ?
C1 C2 1.429(7) . ?
C1 S2 1.825(4) . ?
C2 C3 1.359(6) . ?
C2 N2' 1.962(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(7) . ?
C3 N2' 1.937(13) . ?
C3 H3 0.9500 . ?
C4 N2' 1.312(11) . ?
C4 C5 1.385(6) . ?
C4 S2 1.788(5) . ?
C5 C13 1.427(6) . ?
C5 C6 1.486(5) . ?
C6 C7 1.382(5) . ?
C6 C12 1.398(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.380(6) . ?
C9 C10 1.505(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N2 1.329(7) . ?
C13 C14 1.436(7) . ?
C13 S2' 1.812(5) . ?
C14 C15 1.361(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.444(7) . ?
C15 H15 0.9500 . ?
C16 N2 1.333(7) . ?
C16 C17 1.379(6) . ?
C16 S2' 1.918(5) . ?
C17 C25 1.437(6) . ?
C17 C18 1.492(5) . ?
C18 C24 1.378(6) . ?
C18 C19 1.386(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C23 1.388(7) . ?
C21 C22 1.509(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C25 N1' 1.443(13) . ?
C25 S1 1.741(4) . ?
C26 C27 1.407(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(6) . ?
C27 N1' 1.930(14) . ?
C27 H27 0.9500 . ?
C28 N1' 1.245(13) . ?
C28 C29 1.520(6) . ?
C28 S1 1.784(4) . ?
C29 C30 1.522(6) . ?
C29 C41 1.537(5) . ?
C29 C34 1.539(6) . ?
C30 C33 1.352(6) . ?
C30 N3 1.375(6) . ?
C31 C32 1.354(8) . ?
C31 N3 1.367(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.422(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C40 1.352(7) . ?
C34 C35 1.394(6) . ?
C35 C36 1.372(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.354(8) . ?
C36 H36 0.9500 . ?
C37 C39 1.361(9) . ?
C37 C38 1.526(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N1 1.308(8) . ?
C41 C42 1.362(6) . ?
C41 S1' 1.828(5) . ?
C42 C43 1.418(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(6) . ?
C43 H43 0.9500 . ?
C44 N1 1.384(7) . ?
C44 C45 1.435(6) . ?
C44 S1' 1.743(5) . ?
C45 C46 1.492(5) . ?
C46 C47 1.391(6) . ?
C46 C52 1.397(6) . ?
C47 C48 1.391(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 C51 1.384(6) . ?
C49 C50 1.504(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.382(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N3 H3A 0.8800 . ?
N1 H1 0.8800 . ?
N1' H1' 0.8800 . ?

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
N2' C1 C45 139.7(7) . . ?
N2' C1 C2 90.2(6) . . ?
C45 C1 C2 129.2(4) . . ?
N2' C1 S2 26.2(5) . . ?
C45 C1 S2 116.0(4) . . ?
C2 C1 S2 114.8(3) . . ?
C3 C2 C1 111.4(5) . . ?
C3 C2 N2' 68.6(5) . . ?
C1 C2 N2' 43.0(4) . . ?
C3 C2 H2 124.3 . . ?
C1 C2 H2 124.3 . . ?
N2' C2 H2 166.5 . . ?
C2 C3 C4 113.2(5) . . ?
C2 C3 N2' 70.6(5) . . ?
C4 C3 N2' 42.6(4) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
N2' C3 H3 165.9 . . ?
N2' C4 C5 142.0(7) . . ?
N2' C4 C3 89.6(6) . . ?
C5 C4 C3 127.6(4) . . ?
N2' C4 S2 27.1(5) . . ?
C5 C4 S2 117.6(4) . . ?
C3 C4 S2 114.8(4) . . ?
C4 C5 C13 122.2(4) . . ?
C4 C5 C6 118.8(4) . . ?
C13 C5 C6 119.0(4) . . ?
C7 C6 C12 117.7(4) . . ?
C7 C6 C5 122.3(3) . . ?
C12 C6 C5 120.0(3) . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C11 C9 C8 117.7(4) . . ?
C11 C9 C10 121.4(4) . . ?
C8 C9 C10 120.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C9 C11 H11 119.2 . . ?
C11 C12 C6 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C6 C12 H12 119.7 . . ?
N2 C13 C5 131.3(5) . . ?
N2 C13 C14 101.7(5) . . ?
C5 C13 C14 126.9(4) . . ?
N2 C13 S2' 24.6(2) . . ?
C5 C13 S2' 108.0(4) . . ?
C14 C13 S2' 125.0(4) . . ?
C15 C14 C13 109.4(5) . . ?
C15 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
C14 C15 C16 108.2(5) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
N2 C16 C17 130.8(5) . . ?
N2 C16 C15 101.9(4) . . ?
C17 C16 C15 127.3(4) . . ?
N2 C16 S2' 20.6(3) . . ?
C17 C16 S2' 111.3(4) . . ?
C15 C16 S2' 121.1(3) . . ?
C16 C17 C25 125.3(4) . . ?
C16 C17 C18 118.3(4) . . ?
C25 C17 C18 116.4(4) . . ?
C24 C18 C19 118.0(4) . . ?
C24 C18 C17 121.8(4) . . ?
C19 C18 C17 120.2(4) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C23 C21 C20 117.6(4) . . ?
C23 C21 C22 122.4(5) . . ?
C20 C21 C22 120.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C21 C23 H23 119.4 . . ?
C23 C24 C18 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C18 C24 H24 119.4 . . ?
C26 C25 C17 129.0(4) . . ?
C26 C25 N1' 90.3(6) . . ?
C17 C25 N1' 140.5(6) . . ?
C26 C25 S1 114.4(3) . . ?
C17 C25 S1 116.6(3) . . ?
N1' C25 S1 24.6(5) . . ?
C25 C26 C27 112.1(4) . . ?
C25 C26 H26 123.9 . . ?
C27 C26 H26 123.9 . . ?
C28 C27 C26 111.9(4) . . ?
C28 C27 N1' 40.0(4) . . ?
C26 C27 N1' 72.0(5) . . ?
C28 C27 H27 124.0 . . ?
C26 C27 H27 124.0 . . ?
N1' C27 H27 163.8 . . ?
N1' C28 C27 95.2(7) . . ?
N1' C28 C29 134.6(7) . . ?
C27 C28 C29 129.2(4) . . ?
N1' C28 S1 19.5(6) . . ?
C27 C28 S1 114.0(3) . . ?
C29 C28 S1 116.7(3) . . ?
C28 C29 C30 108.9(4) . . ?
C28 C29 C41 109.8(3) . . ?
C30 C29 C41 110.3(3) . . ?
C28 C29 C34 111.2(3) . . ?
C30 C29 C34 109.3(3) . . ?
C41 C29 C34 107.4(3) . . ?
C33 C30 N3 106.5(4) . . ?
C33 C30 C29 131.6(5) . . ?
N3 C30 C29 121.8(4) . . ?
C32 C31 N3 109.4(5) . . ?
C32 C31 H31 125.3 . . ?
N3 C31 H31 125.3 . . ?
C31 C32 C33 105.2(5) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 H32 127.4 . . ?
C30 C33 C32 109.7(5) . . ?
C30 C33 H33 125.2 . . ?
C32 C33 H33 125.2 . . ?
C40 C34 C35 117.2(4) . . ?
C40 C34 C29 119.7(4) . . ?
C35 C34 C29 123.0(4) . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C39 118.5(5) . . ?
C36 C37 C38 121.9(6) . . ?
C39 C37 C38 119.5(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 120.1(6) . . ?
C37 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C34 C40 C39 122.4(6) . . ?
C34 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N1 C41 C42 101.3(4) . . ?
N1 C41 C29 126.6(4) . . ?
C42 C41 C29 132.0(4) . . ?
N1 C41 S1' 18.2(2) . . ?
C42 C41 S1' 118.3(3) . . ?
C29 C41 S1' 109.7(3) . . ?
C41 C42 C43 109.4(4) . . ?
C41 C42 H42 125.3 . . ?
C43 C42 H42 125.3 . . ?
C44 C43 C42 110.0(4) . . ?
C44 C43 H43 125.0 . . ?
C42 C43 H43 125.0 . . ?
N1 C44 C43 97.9(4) . . ?
N1 C44 C45 131.8(5) . . ?
C43 C44 C45 130.3(4) . . ?
N1 C44 S1' 22.9(3) . . ?
C43 C44 S1' 120.0(4) . . ?
C45 C44 S1' 109.5(3) . . ?
C1 C45 C44 123.1(4) . . ?
C1 C45 C46 120.0(4) . . ?
C44 C45 C46 116.8(4) . . ?
C47 C46 C52 118.0(4) . . ?
C47 C46 C45 121.2(4) . . ?
C52 C46 C45 120.8(4) . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 121.8(4) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C51 118.0(4) . . ?
C48 C49 C50 121.3(4) . . ?
C51 C49 C50 120.6(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C49 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C49 C51 H51 119.4 . . ?
C51 C52 C46 120.9(4) . . ?
C51 C52 H52 119.5 . . ?
C46 C52 H52 119.5 . . ?
C31 N3 C30 109.1(4) . . ?
C31 N3 H3A 125.4 . . ?
C30 N3 H3A 125.4 . . ?
C25 S1 C28 87.5(2) . . ?
C4 S2 C1 85.2(3) . . ?
C44 S1' C41 82.0(3) . . ?
C13 S2' C16 75.7(3) . . ?
C41 N1 C44 121.0(5) . . ?
C41 N1 H1 119.5 . . ?
C44 N1 H1 119.5 . . ?
C13 N2 C16 118.6(5) . . ?
C28 N1' C25 129.9(11) . . ?
C28 N1' C27 44.8(5) . . ?
C25 N1' C27 85.4(7) . . ?
C28 N1' H1' 115.0 . . ?
C25 N1' H1' 115.0 . . ?
C27 N1' H1' 158.9 . . ?
C4 N2' C1 134.7(10) . . ?
C4 N2' C3 47.8(5) . . ?
C1 N2' C3 87.4(7) . . ?
C4 N2' C2 88.5(7) . . ?
C1 N2' C2 46.8(4) . . ?
C3 N2' C2 40.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.130
