# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_psc
_audit_block_doi                 10.5517/ccdc.csd.cc1m1gx1
_database_code_depnum_ccdc_archive 'CCDC 1490973'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H45 Cl2 N3 O2 S'
_chemical_formula_weight         894.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1994(3)
_cell_length_b                   10.2834(4)
_cell_length_c                   23.9507(8)
_cell_angle_alpha                84.458(3)
_cell_angle_beta                 79.792(3)
_cell_angle_gamma                72.903(3)
_cell_volume                     2360.40(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      4.0800
_cell_measurement_theta_max      29.3170

_exptl_crystal_description       Block
_exptl_crystal_colour            Corlorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini'
_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            17574
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8295
_reflns_number_gt                6002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1934P)²+2.6218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     580
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.3217
_refine_ls_wR_factor_gt          0.2945
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.007
_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 0.03137(10) 0.01095(11) 0.24466(4) 0.0437(4) Uani 1 1 d . . .
O1 O -0.0055(3) 0.1178(4) 0.28390(14) 0.0613(10) Uani 1 1 d . . .
O2 O -0.0558(3) -0.0782(4) 0.24812(15) 0.0589(9) Uani 1 1 d . . .
Cl1 Cl 0.6851(4) -0.0112(3) 0.0650(2) 0.202(2) Uani 1 1 d . . .
Cl2 Cl 0.4065(3) -0.0180(5) 0.10723(17) 0.1825(16) Uani 1 1 d . . .
N1 N 0.0470(4) 0.2762(4) 0.01317(16) 0.0497(9) Uani 1 1 d . . .
N2 N 1.0690(4) -0.6274(4) 0.34093(14) 0.0417(8) Uani 1 1 d . . .
N3 N 1.1274(3) -0.5674(3) 0.24933(14) 0.0382(8) Uani 1 1 d . . .
C1 C 0.0442(4) 0.0862(4) 0.17533(18) 0.0385(9) Uani 1 1 d . . .
C2 C 0.0688(5) 0.2123(4) 0.16603(19) 0.0463(11) Uani 1 1 d . . .
H2 H 0.0832 0.2550 0.1960 0.056 Uiso 1 1 calc R . .
C3 C 0.0721(5) 0.2748(4) 0.1124(2) 0.0474(11) Uani 1 1 d . . .
H3 H 0.0882 0.3598 0.1060 0.057 Uiso 1 1 calc R . .
C4 C 0.0510(4) 0.2095(4) 0.06814(19) 0.0426(10) Uani 1 1 d . . .
C5 C 0.0310(5) 0.0810(4) 0.07754(19) 0.0447(10) Uani 1 1 d . . .
H5 H 0.0201 0.0367 0.0474 0.054 Uiso 1 1 calc R . .
C6 C 0.0272(4) 0.0192(4) 0.13045(19) 0.0426(10) Uani 1 1 d . . .
H6 H 0.0134 -0.0669 0.1366 0.051 Uiso 1 1 calc R . .
C7 C 0.1454(5) 0.3351(5) -0.0193(2) 0.0548(12) Uani 1 1 d . . .
C8 C 0.2654(6) 0.3491(6) -0.0049(3) 0.0737(16) Uani 1 1 d . . .
H8 H 0.2906 0.3223 0.0308 0.088 Uiso 1 1 calc R . .
C9 C 0.3472(6) 0.4069(7) -0.0482(4) 0.090(2) Uani 1 1 d . . .
H9 H 0.4291 0.4194 -0.0408 0.108 Uiso 1 1 calc R . .
C10 C 0.3097(8) 0.4453(7) -0.1009(4) 0.093(2) Uani 1 1 d . . .
H10 H 0.3674 0.4819 -0.1283 0.112 Uiso 1 1 calc R . .
C11 C 0.1919(7) 0.4313(6) -0.1140(3) 0.0776(18) Uani 1 1 d . . .
H11 H 0.1677 0.4583 -0.1499 0.093 Uiso 1 1 calc R . .
C12 C 0.1074(5) 0.3759(5) -0.0729(2) 0.0585(13) Uani 1 1 d . . .
C13 C -0.0557(5) 0.2839(4) -0.01998(18) 0.0464(11) Uani 1 1 d . . .
C14 C -0.0227(5) 0.3461(5) -0.0736(2) 0.0551(12) Uani 1 1 d . . .
C15 C -0.1147(7) 0.3683(5) -0.1123(2) 0.0630(15) Uani 1 1 d . . .
H15 H -0.0947 0.4089 -0.1479 0.076 Uiso 1 1 calc R . .
C16 C -0.2330(7) 0.3309(6) -0.0981(2) 0.0721(16) Uani 1 1 d . . .
H16 H -0.2933 0.3452 -0.1245 0.087 Uiso 1 1 calc R . .
C17 C -0.2667(6) 0.2710(6) -0.0446(2) 0.0651(14) Uani 1 1 d . . .
H17 H -0.3494 0.2471 -0.0356 0.078 Uiso 1 1 calc R . .
C18 C -0.1780(5) 0.2473(5) -0.0051(2) 0.0538(12) Uani 1 1 d . . .
H18 H -0.1997 0.2078 0.0307 0.065 Uiso 1 1 calc R . .
C19 C 0.2006(4) -0.0911(4) 0.25160(16) 0.0371(9) Uani 1 1 d . . .
C20 C 0.2935(5) -0.0316(4) 0.2680(2) 0.0473(11) Uani 1 1 d . . .
H20 H 0.2661 0.0606 0.2752 0.057 Uiso 1 1 calc R . .
C21 C 0.4254(5) -0.1096(5) 0.2734(2) 0.0481(11) Uani 1 1 d . . .
H21 H 0.4874 -0.0697 0.2842 0.058 Uiso 1 1 calc R . .
C22 C 0.4683(4) -0.2497(4) 0.26277(17) 0.0379(9) Uani 1 1 d . . .
C23 C 0.3746(4) -0.3060(4) 0.24651(19) 0.0427(10) Uani 1 1 d . . .
H23 H 0.4013 -0.3982 0.2394 0.051 Uiso 1 1 calc R . .
C24 C 0.2409(4) -0.2272(4) 0.24059(18) 0.0402(9) Uani 1 1 d . . .
H24 H 0.1790 -0.2664 0.2293 0.048 Uiso 1 1 calc R . .
C25 C 0.6109(4) -0.3324(4) 0.27056(18) 0.0389(9) Uani 1 1 d . . .
C26 C 0.7215(5) -0.2760(5) 0.2585(2) 0.0562(13) Uani 1 1 d . . .
H26 H 0.7064 -0.1859 0.2448 0.067 Uiso 1 1 calc R . .
C27 C 0.8535(5) -0.3520(5) 0.2666(2) 0.0558(13) Uani 1 1 d . . .
H27 H 0.9262 -0.3123 0.2580 0.067 Uiso 1 1 calc R . .
C28 C 0.8795(4) -0.4845(4) 0.28703(17) 0.0394(9) Uani 1 1 d . . .
C29 C 0.7701(4) -0.5421(5) 0.2980(2) 0.0487(11) Uani 1 1 d . . .
H29 H 0.7859 -0.6328 0.3110 0.058 Uiso 1 1 calc R . .
C30 C 0.6389(4) -0.4669(4) 0.2901(2) 0.0473(11) Uani 1 1 d . . .
H30 H 0.5669 -0.5075 0.2981 0.057 Uiso 1 1 calc R . .
C31 C 1.0243(4) -0.5597(4) 0.29191(17) 0.0379(9) Uani 1 1 d . . .
C32 C 1.2440(4) -0.6440(4) 0.27077(19) 0.0393(9) Uani 1 1 d . . .
C33 C 1.2135(4) -0.6799(4) 0.32688(19) 0.0425(10) Uani 1 1 d . . .
C34 C 1.3197(5) -0.7513(5) 0.3607(2) 0.0556(12) Uani 1 1 d . . .
C35 C 1.2921(7) -0.7772(7) 0.4197(3) 0.0804(18) Uani 1 1 d . . .
H35 H 1.2013 -0.7530 0.4389 0.096 Uiso 1 1 calc R . .
C36 C 1.4043(10) -0.8408(9) 0.4495(4) 0.110(3) Uani 1 1 d . . .
H36 H 1.3890 -0.8571 0.4887 0.132 Uiso 1 1 calc R . .
C37 C 1.5397(9) -0.8788(10) 0.4184(5) 0.120(3) Uani 1 1 d . . .
H37 H 1.6137 -0.9235 0.4373 0.144 Uiso 1 1 calc R . .
C38 C 1.5642(7) -0.8528(8) 0.3635(4) 0.097(2) Uani 1 1 d . . .
H38 H 1.6555 -0.8784 0.3450 0.116 Uiso 1 1 calc R . .
C39 C 1.4575(5) -0.7873(5) 0.3308(3) 0.0636(15) Uani 1 1 d . . .
C40 C 1.3818(4) -0.6873(4) 0.2394(2) 0.0441(10) Uani 1 1 d . . .
C41 C 1.4091(5) -0.6635(5) 0.1811(2) 0.0565(12) Uani 1 1 d . . .
H41 H 1.3372 -0.6150 0.1616 0.068 Uiso 1 1 calc R . .
C42 C 1.5412(6) -0.7109(6) 0.1516(3) 0.0755(17) Uani 1 1 d . . .
H42 H 1.5586 -0.6957 0.1125 0.091 Uiso 1 1 calc R . .
C43 C 1.6473(6) -0.7813(7) 0.1809(4) 0.088(2) Uani 1 1 d . . .
H43 H 1.7369 -0.8123 0.1612 0.106 Uiso 1 1 calc R . .
C44 C 1.6236(5) -0.8058(6) 0.2376(4) 0.0771(18) Uani 1 1 d . . .
H44 H 1.6976 -0.8532 0.2562 0.092 Uiso 1 1 calc R . .
C45 C 1.4886(5) -0.7612(5) 0.2697(3) 0.0559(13) Uani 1 1 d . . .
C46 C 0.9822(5) -0.6447(5) 0.39349(18) 0.0463(10) Uani 1 1 d . . .
C47 C 0.9220(6) -0.5369(6) 0.4279(2) 0.0611(13) Uani 1 1 d . . .
H47 H 0.9348 -0.4518 0.4168 0.073 Uiso 1 1 calc R . .
C48 C 0.8412(8) -0.5565(7) 0.4797(2) 0.0811(19) Uani 1 1 d . . .
H48 H 0.7996 -0.4828 0.5027 0.097 Uiso 1 1 calc R . .
C49 C 0.8212(7) -0.6789(7) 0.4978(2) 0.0708(16) Uani 1 1 d . A .
C50 C 0.8824(7) -0.7854(6) 0.4617(2) 0.0734(17) Uani 1 1 d . . .
H50 H 0.8698 -0.8707 0.4727 0.088 Uiso 1 1 calc R . .
C51 C 0.9619(6) -0.7684(5) 0.4095(2) 0.0632(14) Uani 1 1 d . . .
H51 H 1.0007 -0.8410 0.3858 0.076 Uiso 1 1 calc R . .
C52 C 0.7359(10) -0.7014(9) 0.5569(3) 0.104(2) Uani 1 1 d DU . .
C53 C 0.715(3) -0.8327(16) 0.5682(9) 0.139(6) Uani 0.50 1 d PD A 1
H53A H 0.6617 -0.8367 0.6054 0.209 Uiso 0.50 1 calc PR A 1
H53B H 0.8029 -0.9005 0.5665 0.209 Uiso 0.50 1 calc PR A 1
H53C H 0.6650 -0.8493 0.5404 0.209 Uiso 0.50 1 calc PR A 1
C54 C 0.780(2) -0.637(2) 0.5978(7) 0.139(6) Uani 0.50 1 d PDU A 1
H54A H 0.7288 -0.6485 0.6347 0.209 Uiso 0.50 1 calc PR A 1
H54B H 0.7629 -0.5413 0.5876 0.209 Uiso 0.50 1 calc PR A 1
H54C H 0.8773 -0.6771 0.5984 0.209 Uiso 0.50 1 calc PR A 1
C55 C 0.5964(16) -0.616(3) 0.5539(10) 0.210(10) Uani 0.50 1 d PDU A 1
H55A H 0.5378 -0.6244 0.5893 0.316 Uiso 0.50 1 calc PR A 1
H55B H 0.5613 -0.6441 0.5239 0.316 Uiso 0.50 1 calc PR A 1
H55C H 0.5976 -0.5229 0.5465 0.316 Uiso 0.50 1 calc PR A 1
C53' C 0.704(2) -0.598(2) 0.5956(8) 0.139(6) Uani 0.50 1 d PD A 2
H53D H 0.6517 -0.6235 0.6302 0.209 Uiso 0.50 1 calc PR A 2
H53E H 0.6501 -0.5147 0.5795 0.209 Uiso 0.50 1 calc PR A 2
H53F H 0.7885 -0.5858 0.6035 0.209 Uiso 0.50 1 calc PR A 2
C54' C 0.633(2) -0.765(3) 0.5556(9) 0.139(6) Uani 0.50 1 d PD A 2
H54D H 0.6172 -0.7854 0.5191 0.167 Uiso 0.50 1 calc PR A 2
H54E H 0.5530 -0.7481 0.5854 0.167 Uiso 0.50 1 calc PR A 2
C55' C 0.799(3) -0.8382(16) 0.5749(11) 0.210(10) Uani 0.50 1 d PD A 2
H55D H 0.8062 -0.8586 0.6148 0.252 Uiso 0.50 1 calc PR A 2
H55E H 0.8704 -0.8959 0.5484 0.252 Uiso 0.50 1 calc PR A 2
C56 C 0.5733(10) -0.0686(10) 0.1141(5) 0.129(3) Uani 1 1 d . . .
H56A H 0.6039 -0.1271 0.1442 0.154 Uiso 1 1 calc R . .
H56B H 0.5586 0.0116 0.1360 0.154 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 O1 1.436(4) . ?
S1 O2 1.441(4) . ?
S1 C19 1.764(4) . ?
S1 C1 1.763(4) . ?
Cl1 C56 1.678(9) . ?
Cl2 C56 1.659(11) . ?
N1 C13 1.402(6) . ?
N1 C7 1.403(6) . ?
N1 C4 1.426(6) . ?
N2 C31 1.385(5) . ?
N2 C33 1.403(5) . ?
N2 C46 1.433(5) . ?
N3 C31 1.319(5) . ?
N3 C32 1.374(5) . ?
C1 C2 1.382(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.378(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.362(6) . ?
C7 C8 1.379(8) . ?
C7 C12 1.396(7) . ?
C8 C9 1.411(9) . ?
C9 C10 1.371(11) . ?
C10 C11 1.344(11) . ?
C11 C12 1.384(8) . ?
C12 C14 1.450(8) . ?
C13 C18 1.385(7) . ?
C13 C14 1.409(6) . ?
C14 C15 1.390(8) . ?
C15 C16 1.349(9) . ?
C16 C17 1.399(8) . ?
C17 C18 1.380(7) . ?
C19 C24 1.376(6) . ?
C19 C20 1.395(6) . ?
C20 C21 1.370(6) . ?
C21 C22 1.412(6) . ?
C22 C23 1.379(6) . ?
C22 C25 1.487(5) . ?
C23 C24 1.391(6) . ?
C25 C30 1.380(6) . ?
C25 C26 1.389(6) . ?
C26 C27 1.381(6) . ?
C27 C28 1.368(6) . ?
C28 C29 1.385(6) . ?
C28 C31 1.471(5) . ?
C29 C30 1.371(6) . ?
C32 C33 1.365(6) . ?
C32 C40 1.435(6) . ?
C33 C34 1.448(6) . ?
C34 C39 1.419(8) . ?
C34 C35 1.407(8) . ?
C35 C36 1.417(9) . ?
C36 C37 1.411(13) . ?
C37 C38 1.310(12) . ?
C38 C39 1.421(8) . ?
C39 C45 1.457(8) . ?
C40 C41 1.388(7) . ?
C40 C45 1.406(6) . ?
C41 C42 1.376(7) . ?
C42 C43 1.378(10) . ?
C43 C44 1.349(10) . ?
C44 C45 1.420(8) . ?
C46 C51 1.357(7) . ?
C46 C47 1.372(7) . ?
C47 C48 1.396(7) . ?
C48 C49 1.351(9) . ?
C49 C50 1.388(8) . ?
C49 C52 1.560(8) . ?
C50 C51 1.391(7) . ?
C52 C54' 1.398(9) . ?
C52 C55' 1.423(10) . ?
C52 C53 1.422(9) . ?
C52 C53' 1.405(10) . ?
C52 C54 1.436(9) . ?
C52 C55 1.446(10) . ?
C54' C55' 1.76(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.2(2) . . ?
O1 S1 C19 107.8(2) . . ?
O2 S1 C19 107.7(2) . . ?
O1 S1 C1 107.9(2) . . ?
O2 S1 C1 108.0(2) . . ?
C19 S1 C1 105.55(18) . . ?
C13 N1 C7 107.6(4) . . ?
C13 N1 C4 124.0(4) . . ?
C7 N1 C4 128.2(4) . . ?
C31 N2 C33 105.5(3) . . ?
C31 N2 C46 126.1(4) . . ?
C33 N2 C46 128.3(4) . . ?
C31 N3 C32 105.1(3) . . ?
C2 C1 C6 120.5(4) . . ?
C2 C1 S1 119.8(3) . . ?
C6 C1 S1 119.8(3) . . ?
C1 C2 C3 120.1(4) . . ?
C2 C3 C4 119.3(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 N1 120.1(4) . . ?
C3 C4 N1 119.8(4) . . ?
C6 C5 C4 120.7(4) . . ?
C5 C6 C1 119.2(4) . . ?
C8 C7 C12 122.2(5) . . ?
C8 C7 N1 128.7(5) . . ?
C12 C7 N1 109.0(4) . . ?
C7 C8 C9 115.3(6) . . ?
C10 C9 C8 122.0(7) . . ?
C11 C10 C9 121.8(6) . . ?
C10 C11 C12 118.6(7) . . ?
C11 C12 C7 120.2(6) . . ?
C11 C12 C14 132.1(6) . . ?
C7 C12 C14 107.7(4) . . ?
C18 C13 N1 128.9(4) . . ?
C18 C13 C14 121.4(4) . . ?
N1 C13 C14 109.6(4) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C12 135.3(5) . . ?
C13 C14 C12 106.0(4) . . ?
C16 C15 C14 120.0(5) . . ?
C15 C16 C17 121.3(5) . . ?
C18 C17 C16 120.3(6) . . ?
C13 C18 C17 118.3(5) . . ?
C24 C19 C20 120.4(4) . . ?
C24 C19 S1 120.6(3) . . ?
C20 C19 S1 119.1(3) . . ?
C21 C20 C19 119.7(4) . . ?
C20 C21 C22 120.7(4) . . ?
C23 C22 C21 118.5(4) . . ?
C23 C22 C25 122.1(4) . . ?
C21 C22 C25 119.5(4) . . ?
C22 C23 C24 121.1(4) . . ?
C19 C24 C23 119.6(4) . . ?
C30 C25 C26 117.4(4) . . ?
C30 C25 C22 121.9(4) . . ?
C26 C25 C22 120.7(4) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 121.2(4) . . ?
C27 C28 C29 118.2(4) . . ?
C27 C28 C31 117.6(4) . . ?
C29 C28 C31 124.1(4) . . ?
C30 C29 C28 120.7(4) . . ?
C29 C30 C25 121.6(4) . . ?
N3 C31 N2 112.3(3) . . ?
N3 C31 C28 122.8(4) . . ?
N2 C31 C28 124.9(4) . . ?
C33 C32 N3 111.5(4) . . ?
C33 C32 C40 122.4(4) . . ?
N3 C32 C40 126.1(4) . . ?
C32 C33 N2 105.5(3) . . ?
C32 C33 C34 122.4(4) . . ?
N2 C33 C34 132.0(4) . . ?
C39 C34 C35 121.2(5) . . ?
C39 C34 C33 115.4(5) . . ?
C35 C34 C33 123.4(5) . . ?
C36 C35 C34 119.1(7) . . ?
C35 C36 C37 118.3(8) . . ?
C38 C37 C36 121.9(6) . . ?
C37 C38 C39 123.0(8) . . ?
C34 C39 C38 116.4(6) . . ?
C34 C39 C45 122.1(4) . . ?
C38 C39 C45 121.4(6) . . ?
C41 C40 C45 120.7(4) . . ?
C41 C40 C32 121.9(4) . . ?
C45 C40 C32 117.4(5) . . ?
C42 C41 C40 120.8(5) . . ?
C41 C42 C43 119.2(6) . . ?
C44 C43 C42 121.2(6) . . ?
C43 C44 C45 121.7(6) . . ?
C40 C45 C44 116.4(6) . . ?
C40 C45 C39 119.8(4) . . ?
C44 C45 C39 123.7(5) . . ?
C51 C46 C47 120.2(4) . . ?
C51 C46 N2 119.8(4) . . ?
C47 C46 N2 120.0(4) . . ?
C46 C47 C48 119.3(5) . . ?
C49 C48 C47 122.3(5) . . ?
C48 C49 C50 117.0(5) . . ?
C48 C49 C52 122.0(6) . . ?
C50 C49 C52 121.0(5) . . ?
C49 C50 C51 122.0(5) . . ?
C46 C51 C50 119.2(5) . . ?
C54' C52 C55' 77.2(17) . . ?
C54' C52 C53 40.9(13) . . ?
C55' C52 C53 36.3(14) . . ?
C54' C52 C53' 116.7(12) . . ?
C55' C52 C53' 119.0(18) . . ?
C53 C52 C53' 126.7(13) . . ?
C54' C52 C54 137.4(11) . . ?
C55' C52 C54 96.9(15) . . ?
C53 C52 C54 121.8(13) . . ?
C53' C52 C54 31.3(14) . . ?
C54' C52 C55 62.2(14) . . ?
C55' C52 C55 136.6(16) . . ?
C53 C52 C55 101.8(13) . . ?
C53' C52 C55 71.5(15) . . ?
C54 C52 C55 102.8(13) . . ?
C54' C52 C49 114.8(10) . . ?
C55' C52 C49 105.3(11) . . ?
C53 C52 C49 115.6(10) . . ?
C53' C52 C49 117.2(9) . . ?
C54 C52 C49 107.5(9) . . ?
C55 C52 C49 105.0(10) . . ?
C52 C54' C55' 52.1(9) . . ?
C52 C55' C54' 50.8(9) . . ?
Cl1 C56 Cl2 118.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_psbc
_audit_block_doi                 10.5517/ccdc.csd.cc1m1gy2
_database_code_depnum_ccdc_archive 'CCDC 1490974'
_audit_update_record             
;
2016-07-08 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H46 N3 O2 S'
_chemical_formula_weight         897.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0674(5)
_cell_length_b                   10.1635(8)
_cell_length_c                   28.2487(8)
_cell_angle_alpha                89.930(4)
_cell_angle_beta                 80.730(3)
_cell_angle_gamma                74.382(6)
_cell_volume                     2744.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5420
_cell_measurement_theta_min      3.9170
_cell_measurement_theta_max      26.7140

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             942
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19478
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9634
_reflns_number_gt                5998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9634
_refine_ls_number_parameters     613
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.3037
_refine_ls_wR_factor_gt          0.2690
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.7691(4) 0.0534(3) 0.27299(12) 0.0499(8) Uani 1 1 d . . .
C2 C 0.7723(4) 0.1789(4) 0.28917(13) 0.0652(10) Uani 1 1 d . . .
H2A H 0.8065 0.2373 0.2682 0.078 Uiso 1 1 calc R . .
C3 C 0.7241(5) 0.2178(4) 0.33694(14) 0.0708(11) Uani 1 1 d . . .
H3A H 0.7267 0.3031 0.3480 0.085 Uiso 1 1 calc R . .
C4 C 0.6720(5) 0.1334(4) 0.36878(14) 0.0676(10) Uani 1 1 d . . .
C5 C 0.6722(5) 0.0057(5) 0.35148(15) 0.0752(12) Uani 1 1 d . . .
H5A H 0.6400 -0.0539 0.3724 0.090 Uiso 1 1 calc R . .
C6 C 0.7195(5) -0.0346(4) 0.30352(14) 0.0691(11) Uani 1 1 d . . .
H6A H 0.7178 -0.1199 0.2921 0.083 Uiso 1 1 calc R . .
C7 C 0.6160(5) 0.1776(5) 0.42036(15) 0.0779(12) Uani 1 1 d . . .
C8 C 0.6539(8) 0.0998(7) 0.45619(18) 0.127(2) Uani 1 1 d . . .
H8A H 0.7197 0.0156 0.4490 0.153 Uiso 1 1 calc R . .
C9 C 0.5994(9) 0.1389(7) 0.50423(19) 0.137(3) Uani 1 1 d . . .
H9A H 0.6266 0.0801 0.5283 0.164 Uiso 1 1 calc R . .
C10 C 0.5060(6) 0.2636(6) 0.51578(16) 0.0939(15) Uani 1 1 d . . .
C11 C 0.4650(8) 0.3441(7) 0.47897(19) 0.140(3) Uani 1 1 d . . .
H11A H 0.3991 0.4286 0.4857 0.168 Uiso 1 1 calc R . .
C12 C 0.5203(8) 0.3011(7) 0.43230(19) 0.130(3) Uani 1 1 d . . .
H12A H 0.4918 0.3579 0.4079 0.155 Uiso 1 1 calc R . .
C13 C 0.3135(6) 0.3186(5) 0.58713(16) 0.0862(14) Uani 1 1 d . . .
C14 C 0.2996(7) 0.3669(5) 0.63502(16) 0.0959(17) Uani 1 1 d . . .
C15 C 0.1723(7) 0.3828(6) 0.66555(18) 0.0998(17) Uani 1 1 d . . .
H15A H 0.1584 0.4181 0.6969 0.120 Uiso 1 1 calc R . .
C16 C 0.0683(8) 0.3448(8) 0.6480(2) 0.119(2) Uani 1 1 d . . .
H16A H -0.0155 0.3502 0.6684 0.143 Uiso 1 1 calc R . .
C17 C 0.0840(8) 0.2984(8) 0.6004(2) 0.126(2) Uani 1 1 d . . .
H17A H 0.0101 0.2763 0.5895 0.152 Uiso 1 1 calc R . .
C18 C 0.5203(7) 0.3493(6) 0.59741(17) 0.0945(15) Uani 1 1 d . . .
C19 C 0.4321(6) 0.3869(5) 0.64109(16) 0.0891(14) Uani 1 1 d . . .
C20 C 0.4756(8) 0.4375(7) 0.6791(2) 0.1089(18) Uani 1 1 d . . .
H20A H 0.4164 0.4635 0.7084 0.131 Uiso 1 1 calc R . .
C21 C 0.6102(11) 0.4482(8) 0.6720(3) 0.139(3) Uani 1 1 d . . .
H21A H 0.6425 0.4815 0.6973 0.167 Uiso 1 1 calc R . .
C22 C 0.7000(8) 0.4115(8) 0.6287(3) 0.126(2) Uani 1 1 d . . .
H22A H 0.7904 0.4206 0.6253 0.152 Uiso 1 1 calc R . .
C23 C 0.6552(8) 0.3607(7) 0.5900(2) 0.1156(19) Uani 1 1 d . . .
H23A H 0.7139 0.3357 0.5606 0.139 Uiso 1 1 calc R . .
C24 C 0.9974(3) -0.0995(3) 0.20841(11) 0.0440(7) Uani 1 1 d . . .
C25 C 1.0266(4) -0.2376(4) 0.21737(12) 0.0521(8) Uani 1 1 d . . .
H25A H 0.9538 -0.2774 0.2263 0.063 Uiso 1 1 calc R . .
C26 C 1.1621(4) -0.3153(3) 0.21319(13) 0.0525(8) Uani 1 1 d . . .
H26A H 1.1804 -0.4079 0.2192 0.063 Uiso 1 1 calc R . .
C27 C 1.2740(3) -0.2578(3) 0.19996(11) 0.0456(7) Uani 1 1 d . . .
C28 C 1.2415(4) -0.1188(3) 0.19164(14) 0.0555(9) Uani 1 1 d . . .
H28A H 1.3142 -0.0786 0.1829 0.067 Uiso 1 1 calc R . .
C29 C 1.1060(4) -0.0386(4) 0.19579(14) 0.0573(9) Uani 1 1 d . . .
H29A H 1.0872 0.0544 0.1903 0.069 Uiso 1 1 calc R . .
C30 C 1.4208(3) -0.3406(3) 0.19379(12) 0.0471(8) Uani 1 1 d . . .
C31 C 1.5253(4) -0.2827(4) 0.20275(16) 0.0685(11) Uani 1 1 d . . .
H31A H 1.5014 -0.1910 0.2128 0.082 Uiso 1 1 calc R . .
C32 C 1.6619(4) -0.3574(4) 0.19719(17) 0.0710(11) Uani 1 1 d . . .
H32A H 1.7293 -0.3159 0.2036 0.085 Uiso 1 1 calc R . .
C33 C 1.7019(3) -0.4944(3) 0.18206(11) 0.0467(7) Uani 1 1 d . . .
C34 C 1.5995(4) -0.5532(4) 0.17354(15) 0.0628(10) Uani 1 1 d . . .
H34A H 1.6237 -0.6450 0.1636 0.075 Uiso 1 1 calc R . .
C35 C 1.4626(4) -0.4785(4) 0.17949(14) 0.0601(9) Uani 1 1 d . . .
H35A H 1.3953 -0.5212 0.1738 0.072 Uiso 1 1 calc R . .
C36 C 1.8510(3) -0.5699(3) 0.17893(12) 0.0460(7) Uani 1 1 d . . .
C37 C 2.0679(4) -0.6866(3) 0.14928(13) 0.0501(8) Uani 1 1 d . . .
C38 C 2.0531(3) -0.6538(3) 0.19721(13) 0.0506(8) Uani 1 1 d . . .
C39 C 2.1657(4) -0.6985(3) 0.22388(15) 0.0560(9) Uani 1 1 d . . .
C40 C 2.1468(5) -0.6728(4) 0.27332(17) 0.0742(11) Uani 1 1 d . . .
H40A H 2.0594 -0.6251 0.2898 0.089 Uiso 1 1 calc R . .
C41 C 2.2576(6) -0.7179(6) 0.2979(2) 0.1004(16) Uani 1 1 d . . .
H41A H 2.2456 -0.6987 0.3308 0.121 Uiso 1 1 calc R . .
C42 C 2.3858(6) -0.7912(6) 0.2735(2) 0.0998(16) Uani 1 1 d . . .
H42A H 2.4596 -0.8236 0.2902 0.120 Uiso 1 1 calc R . .
C43 C 2.4064(5) -0.8171(5) 0.2254(3) 0.0929(16) Uani 1 1 d . . .
H43A H 2.4947 -0.8655 0.2098 0.112 Uiso 1 1 calc R . .
C44 C 2.2958(4) -0.7720(4) 0.19819(16) 0.0632(10) Uani 1 1 d . . .
C45 C 2.2004(4) -0.7558(4) 0.12089(14) 0.0626(10) Uani 1 1 d . . .
C46 C 2.3147(4) -0.7971(4) 0.14731(18) 0.0701(11) Uani 1 1 d . . .
C47 C 2.4474(5) -0.8629(5) 0.1199(2) 0.0940(15) Uani 1 1 d . . .
H47A H 2.5243 -0.8916 0.1355 0.113 Uiso 1 1 calc R . .
C48 C 2.4651(7) -0.8850(7) 0.0713(3) 0.116(2) Uani 1 1 d . . .
H48A H 2.5536 -0.9287 0.0546 0.139 Uiso 1 1 calc R . .
C49 C 2.3549(7) -0.8441(7) 0.0465(2) 0.113(2) Uani 1 1 d . . .
H49A H 2.3701 -0.8598 0.0134 0.135 Uiso 1 1 calc R . .
C50 C 2.2204(6) -0.7793(5) 0.07062(18) 0.0884(14) Uani 1 1 d . . .
H50A H 2.1458 -0.7522 0.0539 0.106 Uiso 1 1 calc R . .
C51 C 1.8891(4) -0.6454(4) 0.09238(12) 0.0533(8) Uani 1 1 d . . .
C52 C 1.8603(5) -0.5376(4) 0.06364(14) 0.0691(11) Uani 1 1 d . . .
H52A H 1.8664 -0.4524 0.0734 0.083 Uiso 1 1 calc R . .
C53 C 1.8220(6) -0.5558(5) 0.01971(16) 0.0888(15) Uani 1 1 d . . .
H53A H 1.8029 -0.4809 0.0005 0.107 Uiso 1 1 calc R . .
C54 C 1.8109(5) -0.6776(5) 0.00312(15) 0.0801(13) Uani 1 1 d . A .
C55 C 1.8414(6) -0.7865(5) 0.03393(15) 0.0856(14) Uani 1 1 d . . .
H55A H 1.8349 -0.8717 0.0243 0.103 Uiso 1 1 calc R . .
C56 C 1.8803(5) -0.7723(4) 0.07733(14) 0.0744(12) Uani 1 1 d . . .
H56A H 1.9007 -0.8469 0.0966 0.089 Uiso 1 1 calc R . .
C57 C 1.7747(9) -0.7006(7) -0.04602(18) 0.110(2) Uani 1 1 d D . .
C58 C 1.767(2) -0.5792(16) -0.0744(7) 0.174(6) Uani 0.50 1 d PDU A 1
H58A H 1.7427 -0.5957 -0.1049 0.261 Uiso 0.50 1 calc PR A 1
H58B H 1.8556 -0.5590 -0.0791 0.261 Uiso 0.50 1 calc PR A 1
H58C H 1.6965 -0.5030 -0.0576 0.261 Uiso 0.50 1 calc PR A 1
C59 C 1.6585(19) -0.755(3) -0.0460(9) 0.172(11) Uani 0.50 1 d PDU A 1
H59A H 1.6438 -0.7653 -0.0784 0.258 Uiso 0.50 1 calc PR A 1
H59B H 1.5764 -0.6944 -0.0276 0.258 Uiso 0.50 1 calc PR A 1
H59C H 1.6769 -0.8429 -0.0318 0.258 Uiso 0.50 1 calc PR A 1
C60 C 1.8970(14) -0.7953(16) -0.0740(4) 0.198(9) Uani 0.50 1 d PDU A 1
H60A H 1.8775 -0.8122 -0.1052 0.297 Uiso 0.50 1 calc PR A 1
H60B H 1.9195 -0.8798 -0.0580 0.297 Uiso 0.50 1 calc PR A 1
H60C H 1.9748 -0.7563 -0.0772 0.297 Uiso 0.50 1 calc PR A 1
C58' C 1.6288(14) -0.6192(19) -0.0439(5) 0.174(6) Uani 0.50 1 d PD A 2
H58D H 1.5993 -0.6298 -0.0740 0.261 Uiso 0.50 1 calc PR A 2
H58E H 1.6219 -0.5245 -0.0377 0.261 Uiso 0.50 1 calc PR A 2
H58F H 1.5700 -0.6501 -0.0187 0.261 Uiso 0.50 1 calc PR A 2
C59' C 1.760(2) -0.8343(14) -0.0547(9) 0.172(11) Uani 0.50 1 d PD A 2
H59D H 1.7365 -0.8404 -0.0860 0.258 Uiso 0.50 1 calc PR A 2
H59E H 1.6880 -0.8511 -0.0309 0.258 Uiso 0.50 1 calc PR A 2
H59F H 1.8472 -0.9012 -0.0530 0.258 Uiso 0.50 1 calc PR A 2
C60' C 1.848(2) -0.636(2) -0.0827(5) 0.198(9) Uani 0.50 1 d PD A 2
H60D H 1.8220 -0.6520 -0.1131 0.297 Uiso 0.50 1 calc PR A 2
H60E H 1.9468 -0.6744 -0.0844 0.297 Uiso 0.50 1 calc PR A 2
H60F H 1.8236 -0.5399 -0.0753 0.297 Uiso 0.50 1 calc PR A 2
C62 C 0.2088(7) 0.2850(6) 0.5694(2) 0.1046(17) Uani 1 1 d . . .
H62A H 0.2204 0.2542 0.5376 0.126 Uiso 1 1 calc R . .
S1 S 0.82456(9) 0.00261(9) 0.21185(3) 0.0495(3) Uani 1 1 d . . .
O1 O 0.8274(3) 0.1225(2) 0.18534(8) 0.0619(7) Uani 1 1 d . . .
O2 O 0.7422(3) -0.0820(3) 0.19934(10) 0.0682(7) Uani 1 1 d . . .
N1 N 0.4497(6) 0.3067(5) 0.56446(14) 0.1043(14) Uani 1 1 d . . .
N2 N 1.9352(3) -0.6329(3) 0.13747(10) 0.0519(7) Uani 1 1 d . . .
N3 N 1.9189(3) -0.5791(3) 0.21517(10) 0.0518(7) Uani 1 1 d . . .
H3B H 1.8865 -0.5457 0.2440 0.062 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
C1 C2 1.365(5) . ?
C1 C6 1.376(5) . ?
C1 S1 1.760(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.382(6) . ?
C4 C5 1.387(6) . ?
C4 C7 1.498(6) . ?
C5 C6 1.385(6) . ?
C7 C8 1.325(7) . ?
C7 C12 1.365(7) . ?
C8 C9 1.394(7) . ?
C9 C10 1.364(8) . ?
C10 C11 1.370(8) . ?
C10 N1 1.421(6) . ?
C11 C12 1.369(7) . ?
C13 C62 1.358(8) . ?
C13 N1 1.390(7) . ?
C13 C14 1.412(7) . ?
C14 C15 1.395(8) . ?
C14 C19 1.439(8) . ?
C15 C16 1.370(9) . ?
C16 C17 1.394(9) . ?
C17 C62 1.386(9) . ?
C18 C19 1.387(7) . ?
C18 N1 1.393(7) . ?
C18 C23 1.377(9) . ?
C19 C20 1.372(8) . ?
C20 C21 1.372(10) . ?
C21 C22 1.385(10) . ?
C22 C23 1.395(9) . ?
C24 C29 1.394(5) . ?
C24 C25 1.386(5) . ?
C24 S1 1.757(3) . ?
C25 C26 1.366(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.390(4) . ?
C27 C30 1.473(4) . ?
C28 C29 1.374(5) . ?
C30 C35 1.391(5) . ?
C30 C31 1.391(5) . ?
C31 C32 1.365(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.375(5) . ?
C33 C36 1.478(4) . ?
C34 C35 1.366(5) . ?
C36 N3 1.310(4) . ?
C36 N2 1.375(4) . ?
C37 C38 1.369(5) . ?
C37 N2 1.394(4) . ?
C37 C45 1.439(5) . ?
C38 N3 1.373(4) . ?
C38 C39 1.434(5) . ?
C39 C44 1.402(5) . ?
C39 C40 1.394(6) . ?
C40 C41 1.383(6) . ?
C41 C42 1.376(8) . ?
C42 C43 1.356(8) . ?
C43 C44 1.429(6) . ?
C44 C46 1.433(6) . ?
C45 C50 1.413(6) . ?
C45 C46 1.439(6) . ?
C46 C47 1.421(6) . ?
C47 C48 1.368(8) . ?
C48 C49 1.376(9) . ?
C49 C50 1.399(7) . ?
C51 C52 1.358(5) . ?
C51 C56 1.388(5) . ?
C51 N2 1.441(4) . ?
C52 C53 1.384(6) . ?
C53 C54 1.363(6) . ?
C54 C55 1.407(6) . ?
C54 C57 1.524(6) . ?
C55 C56 1.365(6) . ?
C57 C59 1.424(9) . ?
C57 C59' 1.430(9) . ?
C57 C60' 1.433(9) . ?
C57 C60 1.455(9) . ?
C57 C58 1.461(9) . ?
C57 C58' 1.471(9) . ?
S1 O2 1.425(3) . ?
S1 O1 1.434(2) . ?

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 C1 C6 121.2(3) . . ?
C2 C1 S1 120.3(3) . . ?
C6 C1 S1 118.4(3) . . ?
C1 C2 C3 119.2(3) . . ?
C4 C3 C2 121.6(4) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 C7 120.6(4) . . ?
C3 C4 C7 121.5(4) . . ?
C4 C5 C6 121.1(4) . . ?
C1 C6 C5 119.0(4) . . ?
C8 C7 C12 117.0(5) . . ?
C8 C7 C4 122.6(4) . . ?
C12 C7 C4 120.5(4) . . ?
C7 C8 C9 122.8(6) . . ?
C8 C9 C10 119.7(5) . . ?
C11 C10 C9 117.9(5) . . ?
C11 C10 N1 121.2(5) . . ?
C9 C10 N1 120.9(5) . . ?
C10 C11 C12 120.4(6) . . ?
C7 C12 C11 122.3(5) . . ?
C62 C13 N1 128.5(5) . . ?
C62 C13 C14 123.0(5) . . ?
N1 C13 C14 108.4(5) . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 C19 107.2(5) . . ?
C15 C14 C19 133.9(5) . . ?
C16 C15 C14 117.9(5) . . ?
C15 C16 C17 122.1(6) . . ?
C62 C17 C16 120.6(7) . . ?
C19 C18 N1 110.0(6) . . ?
C19 C18 C23 121.9(6) . . ?
N1 C18 C23 128.0(5) . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 C14 106.5(5) . . ?
C20 C19 C14 132.1(5) . . ?
C19 C20 C21 117.0(6) . . ?
C22 C21 C20 122.6(7) . . ?
C21 C22 C23 120.3(8) . . ?
C18 C23 C22 116.9(6) . . ?
C29 C24 C25 120.2(3) . . ?
C29 C24 S1 118.3(2) . . ?
C25 C24 S1 121.4(2) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C27 121.1(3) . . ?
C28 C27 C26 117.4(3) . . ?
C28 C27 C30 120.6(3) . . ?
C26 C27 C30 122.0(3) . . ?
C27 C28 C29 122.4(3) . . ?
C24 C29 C28 118.6(3) . . ?
C35 C30 C31 116.6(3) . . ?
C35 C30 C27 122.8(3) . . ?
C31 C30 C27 120.5(3) . . ?
C32 C31 C30 121.5(3) . . ?
C31 C32 C33 121.0(3) . . ?
C34 C33 C32 118.0(3) . . ?
C34 C33 C36 124.1(3) . . ?
C32 C33 C36 117.7(3) . . ?
C35 C34 C33 120.9(3) . . ?
C34 C35 C30 121.9(3) . . ?
N3 C36 N2 112.5(3) . . ?
N3 C36 C33 123.4(3) . . ?
N2 C36 C33 124.1(3) . . ?
C38 C37 N2 105.0(3) . . ?
C38 C37 C45 122.7(3) . . ?
N2 C37 C45 132.3(3) . . ?
C37 C38 N3 111.3(3) . . ?
C37 C38 C39 122.2(3) . . ?
N3 C38 C39 126.4(3) . . ?
C44 C39 C40 121.2(3) . . ?
C44 C39 C38 117.1(4) . . ?
C40 C39 C38 121.7(3) . . ?
C41 C40 C39 120.2(5) . . ?
C40 C41 C42 119.5(5) . . ?
C43 C42 C41 121.1(5) . . ?
C42 C43 C44 121.6(5) . . ?
C39 C44 C43 116.3(4) . . ?
C39 C44 C46 120.9(3) . . ?
C43 C44 C46 122.8(4) . . ?
C50 C45 C37 123.5(4) . . ?
C50 C45 C46 121.5(4) . . ?
C37 C45 C46 115.0(4) . . ?
C47 C46 C44 122.0(4) . . ?
C47 C46 C45 116.1(5) . . ?
C44 C46 C45 121.9(3) . . ?
C48 C47 C46 121.7(5) . . ?
C47 C48 C49 121.5(5) . . ?
C48 C49 C50 120.6(6) . . ?
C45 C50 C49 118.6(6) . . ?
C52 C51 C56 119.7(3) . . ?
C52 C51 N2 121.4(3) . . ?
C56 C51 N2 118.8(3) . . ?
C51 C52 C53 119.5(4) . . ?
C54 C53 C52 123.5(4) . . ?
C53 C54 C55 115.3(4) . . ?
C53 C54 C57 124.1(4) . . ?
C55 C54 C57 120.5(4) . . ?
C56 C55 C54 122.7(4) . . ?
C55 C56 C51 119.3(4) . . ?
C59 C57 C59' 45.8(12) . . ?
C59 C57 C60' 131.2(13) . . ?
C59' C57 C60' 120.4(12) . . ?
C59 C57 C60 108.0(12) . . ?
C59' C57 C60 64.9(11) . . ?
C60' C57 C60 66.7(11) . . ?
C59 C57 C58 113.1(12) . . ?
C59' C57 C58 134.5(14) . . ?
C60' C57 C58 34.7(13) . . ?
C60 C57 C58 100.1(11) . . ?
C59 C57 C58' 54.8(11) . . ?
C59' C57 C58' 100.0(11) . . ?
C60' C57 C58' 102.2(12) . . ?
C60 C57 C58' 147.2(9) . . ?
C58 C57 C58' 68.9(11) . . ?
C59 C57 C54 115.8(11) . . ?
C59' C57 C54 114.5(10) . . ?
C60' C57 C54 111.6(8) . . ?
C60 C57 C54 107.4(7) . . ?
C58 C57 C54 111.0(9) . . ?
C58' C57 C54 105.3(7) . . ?
C13 C62 C17 117.4(6) . . ?
O2 S1 O1 118.88(16) . . ?
O2 S1 C24 107.97(16) . . ?
O1 S1 C24 108.25(15) . . ?
O2 S1 C1 108.09(17) . . ?
O1 S1 C1 108.04(15) . . ?
C24 S1 C1 104.74(15) . . ?
C13 N1 C18 107.9(4) . . ?
C13 N1 C10 126.3(5) . . ?
C18 N1 C10 125.8(5) . . ?
C36 N2 C37 106.1(3) . . ?
C36 N2 C51 125.3(3) . . ?
C37 N2 C51 128.5(3) . . ?
C36 N3 C38 105.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.073

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 1.023 0.500 476 52 ' '
2 0.281 0.168 0.922 54 4 ' '
3 0.437 0.625 0.924 7 0 ' '
4 0.562 0.375 0.076 7 0 ' '
5 0.718 0.832 0.079 54 4 ' '
_platon_squeeze_details          ?
