# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_xxx
_database_code_depnum_ccdc_archive 'CCDC 1458979'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 N2 O2 S2'
_chemical_formula_sum            'C40 H26 N2 O2 S2'
_chemical_formula_weight         630.75

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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.495(4)
_cell_length_b                   11.772(4)
_cell_length_c                   13.789(6)
_cell_angle_alpha                81.56(2)
_cell_angle_beta                 71.751(16)
_cell_angle_gamma                72.938(17)
_cell_volume                     1543.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15567
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32226
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         28.05
_reflns_number_total             7507
_reflns_number_gt                6727
_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)+(0.0505P)²+0.6185P] 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         8294
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.62877(6) 0.60179(5) 0.26922(5) 0.02292(15) Uani 1 1 d . . .
S2 S 0.78629(7) 1.37103(5) -0.21230(5) 0.02513(16) Uani 1 1 d . . .
O1 O 1.09599(17) 0.48697(14) 0.08757(14) 0.0248(4) Uani 1 1 d . . .
H1 H 1.0474 0.4483 0.1292 0.037 Uiso 1 1 calc R . .
N1 N 0.8669(2) 0.44443(17) 0.21490(15) 0.0208(4) Uani 1 1 d . . .
N2 N 0.8262(2) 1.28709(18) -0.38666(15) 0.0226(4) Uani 1 1 d . . .
C13 C 0.8025(2) 0.75542(19) 0.10673(17) 0.0177(4) Uani 1 1 d . . .
H13 H 0.7090 0.7818 0.1422 0.021 Uiso 1 1 calc R . .
C9 C 1.0173(2) 0.5988(2) 0.07330(18) 0.0191(5) Uani 1 1 d . . .
O2 O 0.8135(2) 1.07018(16) -0.40610(13) 0.0304(4) Uani 1 1 d . . .
H2 H 0.8231 1.1373 -0.4251 0.046 Uiso 1 1 calc R . .
C1 C 0.8048(2) 0.5565(2) 0.19882(17) 0.0186(5) Uani 1 1 d . . .
C27 C 0.7846(2) 0.9580(2) 0.01430(17) 0.0180(5) Uani 1 1 d . . .
C11 C 1.0068(2) 0.7915(2) -0.01674(18) 0.0205(5) Uani 1 1 d . . .
H11 H 1.0510 0.8418 -0.0653 0.025 Uiso 1 1 calc R . .
C29 C 0.6978(2) 0.98965(19) 0.20110(17) 0.0183(5) Uani 1 1 d . . .
C18 C 0.8078(2) 1.1351(2) -0.24477(17) 0.0193(5) Uani 1 1 d . . .
C8 C 0.8752(2) 0.6381(2) 0.12672(17) 0.0176(4) Uani 1 1 d . . .
C12 C 0.8657(2) 0.8335(2) 0.03567(17) 0.0177(4) Uani 1 1 d . . .
C37 C 0.5233(3) 1.3567(2) 0.12298(18) 0.0233(5) Uani 1 1 d . . .
H37 H 0.5256 1.4178 0.1576 0.028 Uiso 1 1 calc R . .
C20 C 0.8094(2) 1.2561(2) -0.28852(18) 0.0216(5) Uani 1 1 d . . .
C10 C 1.0816(2) 0.6766(2) 0.00232(18) 0.0214(5) Uani 1 1 d . . .
H10 H 1.1755 0.6512 -0.0326 0.026 Uiso 1 1 calc R . .
C35 C 0.6085(2) 1.1498(2) 0.07938(17) 0.0177(4) Uani 1 1 d . . .
C40 C 0.5182(2) 1.1737(2) 0.01842(18) 0.0214(5) Uani 1 1 d . . .
H40 H 0.5156 1.1131 -0.0167 0.026 Uiso 1 1 calc R . .
C15 C 0.8004(2) 0.9067(2) -0.16026(18) 0.0213(5) Uani 1 1 d . . .
H15 H 0.7994 0.8298 -0.1329 0.026 Uiso 1 1 calc R . .
C19 C 0.8031(2) 1.1040(2) -0.14164(17) 0.0192(5) Uani 1 1 d . . .
H19 H 0.8046 1.1608 -0.1020 0.023 Uiso 1 1 calc R . .
C7 C 0.6405(3) 0.4573(2) 0.32334(18) 0.0212(5) Uani 1 1 d . . .
C26 C 0.8382(3) 1.4675(2) -0.50347(19) 0.0254(5) Uani 1 1 d . . .
H26 H 0.8528 1.4277 -0.5611 0.031 Uiso 1 1 calc R . .
C28 C 0.7031(2) 1.0291(2) 0.09159(17) 0.0179(5) Uani 1 1 d . . .
C3 C 0.8091(3) 0.2652(2) 0.31858(19) 0.0245(5) Uani 1 1 d . . .
H3 H 0.8978 0.2161 0.2928 0.029 Uiso 1 1 calc R . .
C17 C 0.8093(3) 1.0482(2) -0.30615(18) 0.0221(5) Uani 1 1 d . . .
C16 C 0.8056(3) 0.9342(2) -0.26226(19) 0.0234(5) Uani 1 1 d . . .
H16 H 0.8067 0.8762 -0.3019 0.028 Uiso 1 1 calc R . .
C14 C 0.7964(2) 0.9918(2) -0.09661(17) 0.0182(5) Uani 1 1 d . . .
C31 C 0.5600(3) 0.9434(2) 0.37168(19) 0.0269(5) Uani 1 1 d . . .
H31 H 0.4743 0.9399 0.4171 0.032 Uiso 1 1 calc R . .
C22 C 0.8012(3) 1.4683(2) -0.32057(18) 0.0226(5) Uani 1 1 d . . .
C36 C 0.6072(2) 1.2427(2) 0.13331(17) 0.0196(5) Uani 1 1 d . . .
H36 H 0.6635 1.2276 0.1766 0.024 Uiso 1 1 calc R . .
C4 C 0.7079(3) 0.2210(2) 0.3909(2) 0.0292(6) Uani 1 1 d . . .
H4 H 0.7292 0.1415 0.4144 0.035 Uiso 1 1 calc R . .
C21 C 0.8223(2) 1.4074(2) -0.40676(18) 0.0216(5) Uani 1 1 d . . .
C38 C 0.4358(2) 1.3794(2) 0.06076(19) 0.0226(5) Uani 1 1 d . . .
H38 H 0.3800 1.4558 0.0532 0.027 Uiso 1 1 calc R . .
C39 C 0.4324(2) 1.2877(2) 0.01020(19) 0.0238(5) Uani 1 1 d . . .
H39 H 0.3719 1.3024 -0.0298 0.029 Uiso 1 1 calc R . .
C30 C 0.5691(2) 0.9866(2) 0.27097(18) 0.0222(5) Uani 1 1 d . . .
H30 H 0.4888 1.0137 0.2499 0.027 Uiso 1 1 calc R . .
C34 C 0.8162(2) 0.9526(2) 0.23564(18) 0.0206(5) Uani 1 1 d . . .
H34 H 0.9022 0.9560 0.1906 0.025 Uiso 1 1 calc R . .
C5 C 0.5739(3) 0.2939(2) 0.4293(2) 0.0309(6) Uani 1 1 d . . .
H5 H 0.5076 0.2621 0.4783 0.037 Uiso 1 1 calc R . .
C24 C 0.8115(3) 1.6473(2) -0.4249(2) 0.0289(6) Uani 1 1 d . . .
H24 H 0.8082 1.7279 -0.4323 0.035 Uiso 1 1 calc R . .
C25 C 0.8317(3) 1.5872(2) -0.5114(2) 0.0281(6) Uani 1 1 d . . .
H25 H 0.8409 1.6286 -0.5750 0.034 Uiso 1 1 calc R . .
C33 C 0.8067(3) 0.9105(2) 0.33683(19) 0.0249(5) Uani 1 1 d . . .
H33 H 0.8861 0.8859 0.3591 0.030 Uiso 1 1 calc R . .
C6 C 0.5381(3) 0.4124(2) 0.3959(2) 0.0288(6) Uani 1 1 d . . .
H6 H 0.4486 0.4606 0.4210 0.035 Uiso 1 1 calc R . .
C23 C 0.7965(3) 1.5892(2) -0.32899(19) 0.0275(5) Uani 1 1 d . . .
H23 H 0.7837 1.6292 -0.2719 0.033 Uiso 1 1 calc R . .
C2 C 0.7758(2) 0.3854(2) 0.28463(18) 0.0198(5) Uani 1 1 d . . .
C32 C 0.6785(3) 0.9055(2) 0.40433(19) 0.0270(5) Uani 1 1 d . . .
H32 H 0.6723 0.8766 0.4717 0.032 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 1.740(2) . ?
S1 C1 1.758(3) . ?
S2 C22 1.738(2) . ?
S2 C20 1.749(2) . ?
O1 C9 1.357(3) . ?
O1 H1 0.8200 . ?
N1 C1 1.310(3) . ?
N1 C2 1.393(3) . ?
N2 C20 1.319(3) . ?
N2 C21 1.393(3) . ?
C13 C12 1.390(3) . ?
C13 C8 1.402(3) . ?
C13 H13 0.9300 . ?
C9 C10 1.392(3) . ?
C9 C8 1.410(3) . ?
O2 C17 1.354(3) . ?
O2 H2 0.8200 . ?
C1 C8 1.460(3) . ?
C27 C28 1.356(3) . ?
C27 C14 1.498(3) . ?
C27 C12 1.503(3) . ?
C11 C10 1.385(3) . ?
C11 C12 1.401(3) . ?
C11 H11 0.9300 . ?
C29 C34 1.397(3) . ?
C29 C30 1.399(3) . ?
C29 C28 1.502(3) . ?
C18 C19 1.405(3) . ?
C18 C17 1.414(3) . ?
C18 C20 1.465(3) . ?
C37 C36 1.387(3) . ?
C37 C38 1.390(3) . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
C35 C40 1.398(3) . ?
C35 C36 1.405(3) . ?
C35 C28 1.497(3) . ?
C40 C39 1.391(3) . ?
C40 H40 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C14 1.409(3) . ?
C15 H15 0.9300 . ?
C19 C14 1.386(3) . ?
C19 H19 0.9300 . ?
C7 C6 1.392(3) . ?
C7 C2 1.404(3) . ?
C26 C25 1.380(4) . ?
C26 C21 1.400(3) . ?
C26 H26 0.9300 . ?
C3 C4 1.378(4) . ?
C3 C2 1.400(3) . ?
C3 H3 0.9300 . ?
C17 C16 1.396(3) . ?
C16 H16 0.9300 . ?
C31 C32 1.384(4) . ?
C31 C30 1.391(3) . ?
C31 H31 0.9300 . ?
C22 C23 1.399(3) . ?
C22 C21 1.403(3) . ?
C36 H36 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C30 H30 0.9300 . ?
C34 C33 1.393(3) . ?
C34 H34 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C24 C23 1.381(3) . ?
C24 C25 1.405(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C33 C32 1.388(4) . ?
C33 H33 0.9300 . ?
C6 H6 0.9300 . ?
C23 H23 0.9300 . ?
C32 H32 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 89.14(11) . . ?
C22 S2 C20 89.39(12) . . ?
C9 O1 H1 109.5 . . ?
C1 N1 C2 111.4(2) . . ?
C20 N2 C21 111.0(2) . . ?
C12 C13 C8 122.2(2) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
O1 C9 C10 117.6(2) . . ?
O1 C9 C8 122.9(2) . . ?
C10 C9 C8 119.5(2) . . ?
C17 O2 H2 109.5 . . ?
N1 C1 C8 122.8(2) . . ?
N1 C1 S1 115.08(17) . . ?
C8 C1 S1 122.10(17) . . ?
C28 C27 C14 124.4(2) . . ?
C28 C27 C12 121.1(2) . . ?
C14 C27 C12 114.5(2) . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C34 C29 C30 118.6(2) . . ?
C34 C29 C28 122.9(2) . . ?
C30 C29 C28 118.5(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C20 120.9(2) . . ?
C17 C18 C20 120.1(2) . . ?
C13 C8 C9 118.7(2) . . ?
C13 C8 C1 121.0(2) . . ?
C9 C8 C1 120.3(2) . . ?
C13 C12 C11 117.8(2) . . ?
C13 C12 C27 121.1(2) . . ?
C11 C12 C27 121.2(2) . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N2 C20 C18 123.2(2) . . ?
N2 C20 S2 115.12(18) . . ?
C18 C20 S2 121.65(17) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C40 C35 C36 118.3(2) . . ?
C40 C35 C28 122.8(2) . . ?
C36 C35 C28 118.88(19) . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C19 C18 122.6(2) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 S1 128.6(2) . . ?
C2 C7 S1 109.82(17) . . ?
C25 C26 C21 118.5(2) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C27 C28 C35 125.4(2) . . ?
C27 C28 C29 121.4(2) . . ?
C35 C28 C29 113.25(19) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O2 C17 C16 117.9(2) . . ?
O2 C17 C18 123.2(2) . . ?
C16 C17 C18 118.9(2) . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C19 C14 C15 117.0(2) . . ?
C19 C14 C27 123.6(2) . . ?
C15 C14 C27 119.4(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 S2 129.01(19) . . ?
C21 C22 S2 109.76(18) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N2 C21 C26 125.1(2) . . ?
N2 C21 C22 114.7(2) . . ?
C26 C21 C22 120.2(2) . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C24 C23 C22 117.8(2) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
N1 C2 C7 114.6(2) . . ?
N1 C2 C3 125.9(2) . . ?
C7 C2 C3 119.6(2) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?

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 -178.08(19) . . . . ?
C2 N1 C1 S1 1.0(2) . . . . ?
C7 S1 C1 N1 -0.59(18) . . . . ?
C7 S1 C1 C8 178.52(19) . . . . ?
C12 C13 C8 C9 0.5(3) . . . . ?
C12 C13 C8 C1 -177.5(2) . . . . ?
O1 C9 C8 C13 180.0(2) . . . . ?
C10 C9 C8 C13 -0.2(3) . . . . ?
O1 C9 C8 C1 -2.0(3) . . . . ?
C10 C9 C8 C1 177.8(2) . . . . ?
N1 C1 C8 C13 175.7(2) . . . . ?
S1 C1 C8 C13 -3.3(3) . . . . ?
N1 C1 C8 C9 -2.2(3) . . . . ?
S1 C1 C8 C9 178.72(16) . . . . ?
C8 C13 C12 C11 0.0(3) . . . . ?
C8 C13 C12 C27 178.8(2) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C10 C11 C12 C27 -179.6(2) . . . . ?
C28 C27 C12 C13 49.1(3) . . . . ?
C14 C27 C12 C13 -127.7(2) . . . . ?
C28 C27 C12 C11 -132.1(2) . . . . ?
C14 C27 C12 C11 51.0(3) . . . . ?
C21 N2 C20 C18 179.6(2) . . . . ?
C21 N2 C20 S2 0.4(3) . . . . ?
C19 C18 C20 N2 173.8(2) . . . . ?
C17 C18 C20 N2 -7.0(4) . . . . ?
C19 C18 C20 S2 -7.2(3) . . . . ?
C17 C18 C20 S2 172.09(18) . . . . ?
C22 S2 C20 N2 -0.3(2) . . . . ?
C22 S2 C20 C18 -179.5(2) . . . . ?
C12 C11 C10 C9 1.1(3) . . . . ?
O1 C9 C10 C11 179.2(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C28 C35 C40 C39 179.9(2) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
C20 C18 C19 C14 177.6(2) . . . . ?
C1 S1 C7 C6 178.7(2) . . . . ?
C1 S1 C7 C2 -0.02(17) . . . . ?
C14 C27 C28 C35 2.4(3) . . . . ?
C12 C27 C28 C35 -174.15(19) . . . . ?
C14 C27 C28 C29 -179.32(19) . . . . ?
C12 C27 C28 C29 4.2(3) . . . . ?
C40 C35 C28 C27 46.4(3) . . . . ?
C36 C35 C28 C27 -135.3(2) . . . . ?
C40 C35 C28 C29 -132.1(2) . . . . ?
C36 C35 C28 C29 46.2(3) . . . . ?
C34 C29 C28 C27 55.7(3) . . . . ?
C30 C29 C28 C27 -122.4(2) . . . . ?
C34 C29 C28 C35 -125.8(2) . . . . ?
C30 C29 C28 C35 56.1(3) . . . . ?
C19 C18 C17 O2 179.8(2) . . . . ?
C20 C18 C17 O2 0.6(4) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C20 C18 C17 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
O2 C17 C16 C15 -179.5(2) . . . . ?
C18 C17 C16 C15 0.1(4) . . . . ?
C18 C19 C14 C15 2.6(3) . . . . ?
C18 C19 C14 C27 -177.0(2) . . . . ?
C16 C15 C14 C19 -2.3(3) . . . . ?
C16 C15 C14 C27 177.4(2) . . . . ?
C28 C27 C14 C19 41.0(3) . . . . ?
C12 C27 C14 C19 -142.3(2) . . . . ?
C28 C27 C14 C15 -138.7(2) . . . . ?
C12 C27 C14 C15 38.0(3) . . . . ?
C20 S2 C22 C23 -179.0(3) . . . . ?
C20 S2 C22 C21 0.10(19) . . . . ?
C38 C37 C36 C35 1.9(4) . . . . ?
C40 C35 C36 C37 -2.9(3) . . . . ?
C28 C35 C36 C37 178.7(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C20 N2 C21 C26 179.4(2) . . . . ?
C20 N2 C21 C22 -0.3(3) . . . . ?
C25 C26 C21 N2 179.9(2) . . . . ?
C25 C26 C21 C22 -0.4(4) . . . . ?
C23 C22 C21 N2 179.3(2) . . . . ?
S2 C22 C21 N2 0.1(3) . . . . ?
C23 C22 C21 C26 -0.5(4) . . . . ?
S2 C22 C21 C26 -179.65(19) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C35 C40 C39 C38 0.8(4) . . . . ?
C32 C31 C30 C29 1.5(4) . . . . ?
C34 C29 C30 C31 -2.4(3) . . . . ?
C28 C29 C30 C31 175.8(2) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C28 C29 C34 C33 -176.4(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C21 C26 C25 C24 0.8(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C29 C34 C33 C32 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
S1 C7 C6 C5 -178.34(19) . . . . ?
C25 C24 C23 C22 -0.4(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
S2 C22 C23 C24 179.8(2) . . . . ?
C1 N1 C2 C7 -1.0(3) . . . . ?
C1 N1 C2 C3 -179.8(2) . . . . ?
C6 C7 C2 N1 -178.2(2) . . . . ?
S1 C7 C2 N1 0.6(2) . . . . ?
C6 C7 C2 C3 0.7(3) . . . . ?
S1 C7 C2 C3 179.48(17) . . . . ?
C4 C3 C2 N1 177.7(2) . . . . ?
C4 C3 C2 C7 -1.1(3) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C34 C33 C32 C31 -0.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1459001'
_audit_update_record             
;
2016-03-08 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 N2 O2 S2'
_chemical_formula_sum            'C42 H30 N2 O2 S2'
_chemical_formula_weight         658.14

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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   13.352(4)
_cell_length_b                   16.320(5)
_cell_length_c                   17.943(5)
_cell_angle_alpha                99.330(4)
_cell_angle_beta                 104.4018(16)
_cell_angle_gamma                108.992(3)
_cell_volume                     3452.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15567
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20376
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         29.15

_reflns_number_total             18637
_reflns_number_gt                15926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0671P)²+2.0729P] 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         20376
_refine_ls_number_parameters     869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
S2B S 0.64938(5) 0.51663(4) 0.01688(3) 0.02556(12) Uani 1 1 d . . .
S1B S -0.03920(5) 0.13504(4) -0.02799(4) 0.03040(13) Uani 1 1 d . . .
N2B N 0.51901(16) 0.35172(12) -0.06060(11) 0.0250(4) Uani 1 1 d . . .
O3 O 0.70791(14) 0.50729(10) 0.16824(9) 0.0301(4) Uani 1 1 d . . .
N1B N 0.14241(17) 0.24081(13) 0.08717(12) 0.0290(4) Uani 1 1 d . . .
C1B C 0.10172(19) 0.16781(14) 0.02815(13) 0.0257(4) Uani 1 1 d . . .
C29B C 0.46578(18) 0.13551(14) 0.11580(13) 0.0228(4) Uani 1 1 d . . .
C15B C 0.58094(18) 0.40236(14) 0.01087(13) 0.0231(4) Uani 1 1 d . . .
C14B C 0.27947(19) 0.14568(14) 0.06600(13) 0.0244(4) Uani 1 1 d . . .
H14B H 0.3054 0.1967 0.1082 0.029 Uiso 1 1 calc R . .
C23B C 0.59020(18) 0.36582(14) 0.08108(13) 0.0219(4) Uani 1 1 d . . .
C13B C 0.35031(18) 0.10121(14) 0.05813(13) 0.0238(4) Uani 1 1 d . . .
C30B C 0.50851(19) 0.08153(14) 0.15141(13) 0.0248(4) Uani 1 1 d . . .
C24B C 0.65252(18) 0.41844(14) 0.15940(13) 0.0239(4) Uani 1 1 d . . .
C27B C 0.53057(18) 0.23383(14) 0.13181(13) 0.0230(4) Uani 1 1 d . . .
C28B C 0.52944(17) 0.27385(14) 0.06891(13) 0.0216(4) Uani 1 1 d . . .
H28B H 0.4871 0.2386 0.0172 0.026 Uiso 1 1 calc R . .
C37B C 0.4399(2) -0.01271(14) 0.14836(13) 0.0262(4) Uani 1 1 d . . .
C12B C 0.31118(19) 0.02665(14) -0.00738(13) 0.0258(4) Uani 1 1 d . . .
H12B H 0.3573 -0.0041 -0.0143 0.031 Uiso 1 1 calc R . .
C9B C 0.17093(18) 0.11711(14) 0.01327(13) 0.0239(4) Uani 1 1 d . . .
C26B C 0.59140(19) 0.28833(15) 0.20878(13) 0.0250(4) Uani 1 1 d . . .
H26B H 0.5911 0.2633 0.2518 0.030 Uiso 1 1 calc R . .
C7B C 0.0611(2) 0.27515(15) 0.09124(15) 0.0299(5) Uani 1 1 d . . .
C21B C 0.5886(2) 0.49306(15) -0.08531(14) 0.0261(4) Uani 1 1 d . . .
C11B C 0.2052(2) -0.00231(15) -0.06206(14) 0.0281(5) Uani 1 1 d . . .
H11B H 0.1814 -0.0513 -0.1059 0.034 Uiso 1 1 calc R . .
C2B C -0.0446(2) 0.22529(17) 0.03406(14) 0.0310(5) Uani 1 1 d . . .
C10B C 0.13404(19) 0.04143(15) -0.05178(14) 0.0265(4) Uani 1 1 d . . .
C42B C 0.4773(2) -0.08143(16) 0.13013(15) 0.0328(5) Uani 1 1 d . . .
H42B H 0.5411 -0.0693 0.1147 0.039 Uiso 1 1 calc R . .
C16B C 0.5217(2) 0.40133(15) -0.11624(14) 0.0261(4) Uani 1 1 d . . .
C38B C 0.3438(2) -0.03261(16) 0.17107(15) 0.0328(5) Uani 1 1 d . . .
H38B H 0.3167 0.0120 0.1826 0.039 Uiso 1 1 calc R . .
C25B C 0.65243(19) 0.37917(15) 0.22276(13) 0.0253(4) Uani 1 1 d . . .
H25B H 0.6936 0.4141 0.2747 0.030 Uiso 1 1 calc R . .
C17B C 0.4633(2) 0.36637(18) -0.19807(14) 0.0333(5) Uani 1 1 d . . .
H17B H 0.4190 0.3055 -0.2194 0.040 Uiso 1 1 calc R . .
C31B C 0.6288(2) 0.11294(15) 0.20019(14) 0.0269(5) Uani 1 1 d . . .
C6B C 0.0775(2) 0.35308(16) 0.14716(16) 0.0357(6) Uani 1 1 d . . .
H6B H 0.1469 0.3867 0.1856 0.043 Uiso 1 1 calc R . .
C20B C 0.5985(2) 0.55143(17) -0.13469(15) 0.0326(5) Uani 1 1 d . . .
H20B H 0.6438 0.6122 -0.1141 0.039 Uiso 1 1 calc R . .
C36B C 0.7147(2) 0.15868(15) 0.17352(14) 0.0283(5) Uani 1 1 d . . .
H36B H 0.6974 0.1707 0.1240 0.034 Uiso 1 1 calc R . .
C18B C 0.4727(2) 0.42437(19) -0.24649(15) 0.0356(6) Uani 1 1 d . . .
H18B H 0.4344 0.4021 -0.3010 0.043 Uiso 1 1 calc R . .
C5B C -0.0118(2) 0.37851(18) 0.14359(17) 0.0394(6) Uani 1 1 d . . .
H5B H -0.0014 0.4311 0.1792 0.047 Uiso 1 1 calc R . .
C3B C -0.1354(2) 0.2503(2) 0.03270(16) 0.0385(6) Uani 1 1 d . . .
H3B H -0.2058 0.2160 -0.0043 0.046 Uiso 1 1 calc R . .
C32B C 0.6571(2) 0.09456(17) 0.27454(15) 0.0352(5) Uani 1 1 d . . .
H32B H 0.6008 0.0635 0.2931 0.042 Uiso 1 1 calc R . .
C19B C 0.5389(2) 0.51576(18) -0.21491(16) 0.0364(6) Uani 1 1 d . . .
H19B H 0.5429 0.5535 -0.2487 0.044 Uiso 1 1 calc R . .
C40B C 0.3274(3) -0.18558(17) 0.15921(16) 0.0413(6) Uani 1 1 d . . .
H40B H 0.2910 -0.2427 0.1639 0.050 Uiso 1 1 calc R . .
C34B C 0.8521(2) 0.16787(18) 0.29365(17) 0.0406(6) Uani 1 1 d . . .
H34B H 0.9265 0.1861 0.3247 0.049 Uiso 1 1 calc R . .
C39B C 0.2884(2) -0.11860(17) 0.17666(16) 0.0389(6) Uani 1 1 d . . .
H39B H 0.2248 -0.1310 0.1922 0.047 Uiso 1 1 calc R . .
C33B C 0.7680(2) 0.12229(19) 0.32051(17) 0.0434(7) Uani 1 1 d . . .
H33B H 0.7857 0.1100 0.3699 0.052 Uiso 1 1 calc R . .
C41B C 0.4213(3) -0.16732(16) 0.13454(16) 0.0385(6) Uani 1 1 d . . .
H41B H 0.4464 -0.2128 0.1210 0.046 Uiso 1 1 calc R . .
C35B C 0.8259(2) 0.18670(16) 0.22002(16) 0.0342(5) Uani 1 1 d . . .
H35B H 0.8828 0.2180 0.2020 0.041 Uiso 1 1 calc R . .
C4B C -0.1175(2) 0.3277(2) 0.08805(17) 0.0405(6) Uani 1 1 d . . .
H4B H -0.1766 0.3459 0.0882 0.049 Uiso 1 1 calc R . .
S1A S 1.04261(5) 0.33650(4) 0.86964(4) 0.03085(13) Uani 1 1 d . . .
S2A S 0.96246(6) 0.67121(5) 0.44819(4) 0.03718(15) Uani 1 1 d . . .
O1 O 0.88902(14) 0.40875(11) 0.88318(9) 0.0300(4) Uani 1 1 d . . .
O2 O 0.93262(15) 0.49794(12) 0.38619(10) 0.0369(4) Uani 1 1 d . . .
N1A N 0.95407(17) 0.24081(13) 0.72195(12) 0.0302(4) Uani 1 1 d . . .
C9A C 0.86240(18) 0.34247(14) 0.74896(13) 0.0250(4) Uani 1 1 d . . .
C13A C 0.71880(19) 0.35343(15) 0.64097(13) 0.0258(4) Uani 1 1 d . . .
N2A N 0.83553(18) 0.65247(14) 0.53802(13) 0.0340(5) Uani 1 1 d . . .
C14A C 0.80626(19) 0.32584(15) 0.66777(13) 0.0262(4) Uani 1 1 d . . .
H14A H 0.8281 0.2953 0.6305 0.031 Uiso 1 1 calc R . .
C26A C 0.72091(19) 0.37398(15) 0.50500(13) 0.0270(5) Uani 1 1 d . . .
C1A C 0.94615(19) 0.30333(15) 0.77290(14) 0.0262(4) Uani 1 1 d . . .
C11A C 0.7447(2) 0.42107(15) 0.77864(14) 0.0280(5) Uani 1 1 d . . .
H11A H 0.7241 0.4536 0.8154 0.034 Uiso 1 1 calc R . .
C10A C 0.83065(19) 0.39225(14) 0.80442(13) 0.0244(4) Uani 1 1 d . . .
C7A C 1.0999(2) 0.26170(16) 0.83802(15) 0.0304(5) Uani 1 1 d . . .
C29A C 0.6545(2) 0.33313(15) 0.55465(14) 0.0275(5) Uani 1 1 d . . .
C31A C 0.4771(2) 0.23363(17) 0.56955(14) 0.0314(5) Uani 1 1 d . . .
C2A C 1.0400(2) 0.21549(16) 0.75782(15) 0.0310(5) Uani 1 1 d . . .
C27A C 0.7465(2) 0.32145(16) 0.44880(14) 0.0305(5) Uani 1 1 d . . .
H27A H 0.7164 0.2592 0.4387 0.037 Uiso 1 1 calc R . .
C28A C 0.8163(2) 0.36079(16) 0.40778(14) 0.0306(5) Uani 1 1 d . . .
H28A H 0.8333 0.3249 0.3710 0.037 Uiso 1 1 calc R . .
C23A C 0.8607(2) 0.45338(17) 0.42165(13) 0.0299(5) Uani 1 1 d . . .
C25A C 0.7638(2) 0.46643(16) 0.51676(14) 0.0289(5) Uani 1 1 d . . .
H25A H 0.7469 0.5019 0.5539 0.035 Uiso 1 1 calc R . .
C24A C 0.8315(2) 0.50810(16) 0.47464(13) 0.0290(5) Uani 1 1 d . . .
C15A C 0.8691(2) 0.60634(17) 0.48995(14) 0.0314(5) Uani 1 1 d . . .
C32A C 0.5184(2) 0.18373(17) 0.61615(15) 0.0364(6) Uani 1 1 d . . .
H32A H 0.5900 0.1850 0.6215 0.044 Uiso 1 1 calc R . .
C37A C 0.4773(2) 0.28320(17) 0.44284(14) 0.0310(5) Uani 1 1 d . . .
C12A C 0.6896(2) 0.40109(15) 0.69773(14) 0.0282(5) Uani 1 1 d . . .
H12A H 0.6313 0.4201 0.6808 0.034 Uiso 1 1 calc R . .
C16A C 0.9564(2) 0.76733(17) 0.50169(15) 0.0373(6) Uani 1 1 d . . .
C30A C 0.5436(2) 0.28528(16) 0.52446(14) 0.0289(5) Uani 1 1 d . . .
C21A C 0.8834(2) 0.74356(17) 0.54530(16) 0.0367(6) Uani 1 1 d . . .
C6A C 1.1913(2) 0.24545(17) 0.88046(17) 0.0367(6) Uani 1 1 d . . .
H6A H 1.2319 0.2775 0.9333 0.044 Uiso 1 1 calc R . .
C38A C 0.4404(2) 0.20990(19) 0.37785(16) 0.0399(6) Uani 1 1 d . . .
H38A H 0.4593 0.1607 0.3837 0.048 Uiso 1 1 calc R . .
C20A C 0.8657(2) 0.81039(18) 0.59433(16) 0.0405(6) Uani 1 1 d . . .
H20A H 0.8164 0.7950 0.6231 0.049 Uiso 1 1 calc R . .
C4A C 1.1569(3) 0.1314(2) 0.76266(19) 0.0439(7) Uani 1 1 d . . .
H4A H 1.1753 0.0859 0.7384 0.053 Uiso 1 1 calc R . .
C36A C 0.3703(2) 0.2307(2) 0.56365(16) 0.0405(6) Uani 1 1 d . . .
H36A H 0.3408 0.2633 0.5330 0.049 Uiso 1 1 calc R . .
C34A C 0.3489(3) 0.1303(2) 0.64740(18) 0.0519(8) Uani 1 1 d . . .
H34A H 0.3058 0.0954 0.6728 0.062 Uiso 1 1 calc R . .
C40A C 0.3432(2) 0.2797(2) 0.29409(16) 0.0413(6) Uani 1 1 d . . .
H40A H 0.2981 0.2782 0.2448 0.050 Uiso 1 1 calc R . .
C17A C 1.0145(3) 0.8581(2) 0.50714(18) 0.0470(7) Uani 1 1 d . . .
H17A H 1.0631 0.8746 0.4782 0.056 Uiso 1 1 calc R . .
C3A C 1.0690(2) 0.14890(19) 0.72007(17) 0.0397(6) Uani 1 1 d . . .
H3A H 1.0295 0.1170 0.6671 0.048 Uiso 1 1 calc R . .
C18A C 0.9970(3) 0.9218(2) 0.55677(18) 0.0507(8) Uani 1 1 d . . .
H18A H 1.0362 0.9823 0.5622 0.061 Uiso 1 1 calc R . .
C42A C 0.4456(3) 0.35440(18) 0.43219(16) 0.0411(6) Uani 1 1 d . . .
H42A H 0.4695 0.4043 0.4752 0.049 Uiso 1 1 calc R . .
C41A C 0.3787(3) 0.3527(2) 0.35855(17) 0.0460(7) Uani 1 1 d . . .
H41A H 0.3578 0.4010 0.3528 0.055 Uiso 1 1 calc R . .
C19A C 0.9231(3) 0.8991(2) 0.59882(19) 0.0500(8) Uani 1 1 d . . .
H19A H 0.9119 0.9442 0.6305 0.060 Uiso 1 1 calc R . .
C5A C 1.2193(2) 0.18015(19) 0.84144(19) 0.0423(7) Uani 1 1 d . . .
H5A H 1.2805 0.1687 0.8681 0.051 Uiso 1 1 calc R . .
C39A C 0.3751(3) 0.2092(2) 0.30350(16) 0.0448(7) Uani 1 1 d . . .
H39A H 0.3531 0.1603 0.2599 0.054 Uiso 1 1 calc R . .
C33A C 0.4546(3) 0.13238(19) 0.65446(17) 0.0436(7) Uani 1 1 d . . .
H33A H 0.4833 0.0993 0.6850 0.052 Uiso 1 1 calc R . .
C35A C 0.3068(3) 0.1797(2) 0.60284(18) 0.0502(8) Uani 1 1 d . . .
H35A H 0.2358 0.1790 0.5989 0.060 Uiso 1 1 calc R . .
O5 O 0.02803(14) 0.01629(11) -0.10175(10) 0.0330(4) Uani 1 1 d . . .
C8A C 0.8504(2) 0.44922(17) 0.94113(14) 0.0328(5) Uani 1 1 d . . .
H8A1 H 0.8568 0.5083 0.9363 0.049 Uiso 1 1 calc R . .
H8A2 H 0.8950 0.4535 0.9937 0.049 Uiso 1 1 calc R . .
H8A3 H 0.7735 0.4131 0.9323 0.049 Uiso 1 1 calc R . .
C22B C 0.7770(2) 0.56336(16) 0.24632(14) 0.0335(5) Uani 1 1 d . . .
H22A H 0.7337 0.5574 0.2820 0.050 Uiso 1 1 calc R . .
H22B H 0.8052 0.6248 0.2444 0.050 Uiso 1 1 calc R . .
H22C H 0.8385 0.5455 0.2650 0.050 Uiso 1 1 calc R . .
C8B C -0.0127(2) -0.05787(17) -0.17086(15) 0.0367(6) Uani 1 1 d . . .
H8B1 H 0.0336 -0.0445 -0.2040 0.055 Uiso 1 1 calc R . .
H8B2 H -0.0883 -0.0681 -0.2002 0.055 Uiso 1 1 calc R . .
H8B3 H -0.0107 -0.1107 -0.1546 0.055 Uiso 1 1 calc R . .
C22A C 0.9678(2) 0.4459(2) 0.33328(16) 0.0405(6) Uani 1 1 d . . .
H22D H 1.0001 0.4101 0.3608 0.061 Uiso 1 1 calc R . .
H22E H 1.0225 0.4855 0.3158 0.061 Uiso 1 1 calc R . .
H22F H 0.9044 0.4072 0.2879 0.061 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
S2B C21B 1.731(2) . ?
S2B C15B 1.761(2) . ?
S1B C2B 1.730(3) . ?
S1B C1B 1.752(2) . ?
N2B C15B 1.302(3) . ?
N2B C16B 1.384(3) . ?
O3 C24B 1.358(3) . ?
O3 C22B 1.429(3) . ?
N1B C1B 1.311(3) . ?
N1B C7B 1.386(3) . ?
C1B C9B 1.469(3) . ?
C29B C30B 1.356(3) . ?
C29B C13B 1.489(3) . ?
C29B C27B 1.493(3) . ?
C15B C23B 1.474(3) . ?
C14B C13B 1.386(3) . ?
C14B C9B 1.396(3) . ?
C14B H14B 0.9300 . ?
C23B C24B 1.402(3) . ?
C23B C28B 1.404(3) . ?
C13B C12B 1.397(3) . ?
C30B C31B 1.492(3) . ?
C30B C37B 1.496(3) . ?
C24B C25B 1.393(3) . ?
C27B C26B 1.390(3) . ?
C27B C28B 1.392(3) . ?
C28B H28B 0.9300 . ?
C37B C42B 1.394(3) . ?
C37B C38B 1.396(3) . ?
C12B C11B 1.383(3) . ?
C12B H12B 0.9300 . ?
C9B C10B 1.407(3) . ?
C26B C25B 1.384(3) . ?
C26B H26B 0.9300 . ?
C7B C6B 1.403(3) . ?
C7B C2B 1.403(4) . ?
C21B C16B 1.400(3) . ?
C21B C20B 1.400(3) . ?
C11B C10B 1.390(3) . ?
C11B H11B 0.9300 . ?
C2B C3B 1.395(4) . ?
C10B O5 1.359(3) . ?
C42B C41B 1.383(3) . ?
C42B H42B 0.9300 . ?
C16B C17B 1.400(3) . ?
C38B C39B 1.390(3) . ?
C38B H38B 0.9300 . ?
C25B H25B 0.9300 . ?
C17B C18B 1.382(3) . ?
C17B H17B 0.9300 . ?
C31B C36B 1.391(3) . ?
C31B C32B 1.402(3) . ?
C6B C5B 1.375(4) . ?
C6B H6B 0.9300 . ?
C20B C19B 1.379(4) . ?
C20B H20B 0.9300 . ?
C36B C35B 1.389(3) . ?
C36B H36B 0.9300 . ?
C18B C19B 1.395(4) . ?
C18B H18B 0.9300 . ?
C5B C4B 1.394(4) . ?
C5B H5B 0.9300 . ?
C3B C4B 1.384(4) . ?
C3B H3B 0.9300 . ?
C32B C33B 1.383(4) . ?
C32B H32B 0.9300 . ?
C19B H19B 0.9300 . ?
C40B C39B 1.380(4) . ?
C40B C41B 1.390(4) . ?
C40B H40B 0.9300 . ?
C34B C33B 1.375(4) . ?
C34B C35B 1.391(4) . ?
C34B H34B 0.9300 . ?
C39B H39B 0.9300 . ?
C33B H33B 0.9300 . ?
C41B H41B 0.9300 . ?
C35B H35B 0.9300 . ?
C4B H4B 0.9300 . ?
S1A C7A 1.731(3) . ?
S1A C1A 1.759(2) . ?
S2A C16A 1.739(3) . ?
S2A C15A 1.761(2) . ?
O1 C10A 1.367(3) . ?
O1 C8A 1.431(3) . ?
O2 C23A 1.362(3) . ?
O2 C22A 1.437(3) . ?
N1A C1A 1.305(3) . ?
N1A C2A 1.389(3) . ?
C9A C14A 1.398(3) . ?
C9A C10A 1.415(3) . ?
C9A C1A 1.469(3) . ?
C13A C12A 1.390(3) . ?
C13A C14A 1.389(3) . ?
C13A C29A 1.494(3) . ?
N2A C15A 1.308(3) . ?
N2A C21A 1.383(3) . ?
C14A H14A 0.9300 . ?
C26A C25A 1.387(3) . ?
C26A C27A 1.397(3) . ?
C26A C29A 1.491(3) . ?
C11A C10A 1.382(3) . ?
C11A C12A 1.384(3) . ?
C11A H11A 0.9300 . ?
C7A C6A 1.397(4) . ?
C7A C2A 1.401(4) . ?
C29A C30A 1.345(3) . ?
C31A C36A 1.388(4) . ?
C31A C32A 1.396(4) . ?
C31A C30A 1.498(3) . ?
C2A C3A 1.399(3) . ?
C27A C28A 1.389(3) . ?
C27A H27A 0.9300 . ?
C28A C23A 1.385(3) . ?
C28A H28A 0.9300 . ?
C23A C24A 1.410(3) . ?
C25A C24A 1.400(3) . ?
C25A H25A 0.9300 . ?
C24A C15A 1.471(3) . ?
C32A C33A 1.384(4) . ?
C32A H32A 0.9300 . ?
C37A C38A 1.383(4) . ?
C37A C42A 1.385(4) . ?
C37A C30A 1.500(3) . ?
C12A H12A 0.9300 . ?
C16A C21A 1.394(4) . ?
C16A C17A 1.405(4) . ?
C21A C20A 1.407(4) . ?
C6A C5A 1.384(4) . ?
C6A H6A 0.9300 . ?
C38A C39A 1.396(4) . ?
C38A H38A 0.9300 . ?
C20A C19A 1.378(4) . ?
C20A H20A 0.9300 . ?
C4A C3A 1.374(4) . ?
C4A C5A 1.394(4) . ?
C4A H4A 0.9300 . ?
C36A C35A 1.390(4) . ?
C36A H36A 0.9300 . ?
C34A C35A 1.373(5) . ?
C34A C33A 1.374(4) . ?
C34A H34A 0.9300 . ?
C40A C39A 1.372(4) . ?
C40A C41A 1.377(4) . ?
C40A H40A 0.9300 . ?
C17A C18A 1.375(5) . ?
C17A H17A 0.9300 . ?
C3A H3A 0.9300 . ?
C18A C19A 1.379(5) . ?
C18A H18A 0.9300 . ?
C42A C41A 1.389(4) . ?
C42A H42A 0.9300 . ?
C41A H41A 0.9300 . ?
C19A H19A 0.9300 . ?
C5A H5A 0.9300 . ?
C39A H39A 0.9300 . ?
C33A H33A 0.9300 . ?
C35A H35A 0.9300 . ?
O5 C8B 1.431(3) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?

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
C21B S2B C15B 89.06(11) . . ?
C2B S1B C1B 89.18(11) . . ?
C15B N2B C16B 111.13(19) . . ?
C24B O3 C22B 118.60(18) . . ?
C1B N1B C7B 110.7(2) . . ?
N1B C1B C9B 121.0(2) . . ?
N1B C1B S1B 115.37(17) . . ?
C9B C1B S1B 123.61(17) . . ?
C30B C29B C13B 122.46(19) . . ?
C30B C29B C27B 122.6(2) . . ?
C13B C29B C27B 114.97(18) . . ?
N2B C15B C23B 121.71(19) . . ?
N2B C15B S2B 115.07(16) . . ?
C23B C15B S2B 123.20(16) . . ?
C13B C14B C9B 122.8(2) . . ?
C13B C14B H14B 118.6 . . ?
C9B C14B H14B 118.6 . . ?
C24B C23B C28B 118.40(19) . . ?
C24B C23B C15B 123.63(19) . . ?
C28B C23B C15B 117.92(19) . . ?
C14B C13B C12B 117.6(2) . . ?
C14B C13B C29B 120.35(19) . . ?
C12B C13B C29B 121.9(2) . . ?
C29B C30B C31B 122.3(2) . . ?
C29B C30B C37B 123.7(2) . . ?
C31B C30B C37B 113.98(19) . . ?
O3 C24B C25B 123.9(2) . . ?
O3 C24B C23B 116.19(19) . . ?
C25B C24B C23B 119.88(19) . . ?
C26B C27B C28B 118.01(19) . . ?
C26B C27B C29B 121.89(19) . . ?
C28B C27B C29B 120.08(19) . . ?
C27B C28B C23B 122.0(2) . . ?
C27B C28B H28B 119.0 . . ?
C23B C28B H28B 119.0 . . ?
C42B C37B C38B 118.4(2) . . ?
C42B C37B C30B 119.9(2) . . ?
C38B C37B C30B 121.4(2) . . ?
C11B C12B C13B 121.2(2) . . ?
C11B C12B H12B 119.4 . . ?
C13B C12B H12B 119.4 . . ?
C14B C9B C10B 118.0(2) . . ?
C14B C9B C1B 118.4(2) . . ?
C10B C9B C1B 123.6(2) . . ?
C25B C26B C27B 121.3(2) . . ?
C25B C26B H26B 119.3 . . ?
C27B C26B H26B 119.3 . . ?
N1B C7B C6B 125.1(2) . . ?
N1B C7B C2B 115.0(2) . . ?
C6B C7B C2B 119.8(2) . . ?
C16B C21B C20B 121.3(2) . . ?
C16B C21B S2B 109.58(16) . . ?
C20B C21B S2B 129.10(19) . . ?
C12B C11B C10B 120.3(2) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C3B C2B C7B 121.3(2) . . ?
C3B C2B S1B 129.0(2) . . ?
C7B C2B S1B 109.66(18) . . ?
O5 C10B C11B 124.0(2) . . ?
O5 C10B C9B 116.0(2) . . ?
C11B C10B C9B 120.0(2) . . ?
C41B C42B C37B 121.1(2) . . ?
C41B C42B H42B 119.4 . . ?
C37B C42B H42B 119.4 . . ?
N2B C16B C17B 124.9(2) . . ?
N2B C16B C21B 115.2(2) . . ?
C17B C16B C21B 120.0(2) . . ?
C39B C38B C37B 120.6(2) . . ?
C39B C38B H38B 119.7 . . ?
C37B C38B H38B 119.7 . . ?
C26B C25B C24B 120.3(2) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C18B C17B C16B 118.5(2) . . ?
C18B C17B H17B 120.7 . . ?
C16B C17B H17B 120.7 . . ?
C36B C31B C32B 118.5(2) . . ?
C36B C31B C30B 122.0(2) . . ?
C32B C31B C30B 119.5(2) . . ?
C5B C6B C7B 118.3(3) . . ?
C5B C6B H6B 120.9 . . ?
C7B C6B H6B 120.9 . . ?
C19B C20B C21B 117.7(2) . . ?
C19B C20B H20B 121.1 . . ?
C21B C20B H20B 121.1 . . ?
C35B C36B C31B 120.8(2) . . ?
C35B C36B H36B 119.6 . . ?
C31B C36B H36B 119.6 . . ?
C17B C18B C19B 121.0(2) . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B H18B 119.5 . . ?
C6B C5B C4B 121.8(3) . . ?
C6B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C4B C3B C2B 118.0(3) . . ?
C4B C3B H3B 121.0 . . ?
C2B C3B H3B 121.0 . . ?
C33B C32B C31B 120.6(3) . . ?
C33B C32B H32B 119.7 . . ?
C31B C32B H32B 119.7 . . ?
C20B C19B C18B 121.5(2) . . ?
C20B C19B H19B 119.3 . . ?
C18B C19B H19B 119.3 . . ?
C39B C40B C41B 119.8(2) . . ?
C39B C40B H40B 120.1 . . ?
C41B C40B H40B 120.1 . . ?
C33B C34B C35B 120.0(3) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C40B C39B C38B 120.3(3) . . ?
C40B C39B H39B 119.9 . . ?
C38B C39B H39B 119.9 . . ?
C34B C33B C32B 120.4(3) . . ?
C34B C33B H33B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C42B C41B C40B 119.9(2) . . ?
C42B C41B H41B 120.1 . . ?
C40B C41B H41B 120.1 . . ?
C36B C35B C34B 119.8(3) . . ?
C36B C35B H35B 120.1 . . ?
C34B C35B H35B 120.1 . . ?
C3B C4B C5B 120.7(3) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C7A S1A C1A 89.27(12) . . ?
C16A S2A C15A 88.95(13) . . ?
C10A O1 C8A 117.59(18) . . ?
C23A O2 C22A 117.9(2) . . ?
C1A N1A C2A 110.6(2) . . ?
C14A C9A C10A 117.9(2) . . ?
C14A C9A C1A 119.0(2) . . ?
C10A C9A C1A 123.1(2) . . ?
C12A C13A C14A 117.9(2) . . ?
C12A C13A C29A 119.0(2) . . ?
C14A C13A C29A 123.1(2) . . ?
C15A N2A C21A 111.3(2) . . ?
C13A C14A C9A 122.1(2) . . ?
C13A C14A H14A 118.9 . . ?
C9A C14A H14A 118.9 . . ?
C25A C26A C27A 118.3(2) . . ?
C25A C26A C29A 120.2(2) . . ?
C27A C26A C29A 121.4(2) . . ?
N1A C1A C9A 121.1(2) . . ?
N1A C1A S1A 115.25(18) . . ?
C9A C1A S1A 123.66(17) . . ?
C10A C11A C12A 119.5(2) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
O1 C10A C11A 123.2(2) . . ?
O1 C10A C9A 116.1(2) . . ?
C11A C10A C9A 120.7(2) . . ?
C6A C7A C2A 121.5(2) . . ?
C6A C7A S1A 129.2(2) . . ?
C2A C7A S1A 109.30(18) . . ?
C30A C29A C26A 122.1(2) . . ?
C30A C29A C13A 122.5(2) . . ?
C26A C29A C13A 115.3(2) . . ?
C36A C31A C32A 117.7(2) . . ?
C36A C31A C30A 121.0(2) . . ?
C32A C31A C30A 121.2(2) . . ?
N1A C2A C3A 125.0(2) . . ?
N1A C2A C7A 115.5(2) . . ?
C3A C2A C7A 119.5(2) . . ?
C28A C27A C26A 121.0(2) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C23A C28A C27A 120.0(2) . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
O2 C23A C28A 124.1(2) . . ?
O2 C23A C24A 115.4(2) . . ?
C28A C23A C24A 120.4(2) . . ?
C26A C25A C24A 122.2(2) . . ?
C26A C25A H25A 118.9 . . ?
C24A C25A H25A 118.9 . . ?
C25A C24A C23A 117.9(2) . . ?
C25A C24A C15A 117.5(2) . . ?
C23A C24A C15A 124.6(2) . . ?
N2A C15A C24A 121.2(2) . . ?
N2A C15A S2A 114.80(19) . . ?
C24A C15A S2A 124.02(19) . . ?
C33A C32A C31A 121.2(3) . . ?
C33A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C38A C37A C42A 118.1(2) . . ?
C38A C37A C30A 122.3(2) . . ?
C42A C37A C30A 119.5(2) . . ?
C11A C12A C13A 122.0(2) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C21A C16A C17A 120.5(3) . . ?
C21A C16A S2A 109.75(19) . . ?
C17A C16A S2A 129.7(2) . . ?
C29A C30A C31A 123.4(2) . . ?
C29A C30A C37A 121.1(2) . . ?
C31A C30A C37A 115.4(2) . . ?
N2A C21A C16A 115.1(2) . . ?
N2A C21A C20A 124.6(3) . . ?
C16A C21A C20A 120.2(2) . . ?
C5A C6A C7A 117.9(3) . . ?
C5A C6A H6A 121.1 . . ?
C7A C6A H6A 121.1 . . ?
C37A C38A C39A 120.5(3) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C19A C20A C21A 118.5(3) . . ?
C19A C20A H20A 120.8 . . ?
C21A C20A H20A 120.8 . . ?
C3A C4A C5A 121.4(3) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C31A C36A C35A 121.0(3) . . ?
C31A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C35A C34A C33A 120.0(3) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C39A C40A C41A 119.2(3) . . ?
C39A C40A H40A 120.4 . . ?
C41A C40A H40A 120.4 . . ?
C18A C17A C16A 117.8(3) . . ?
C18A C17A H17A 121.1 . . ?
C16A C17A H17A 121.1 . . ?
C4A C3A C2A 118.8(3) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C17A C18A C19A 122.2(3) . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A H18A 118.9 . . ?
C37A C42A C41A 121.3(3) . . ?
C37A C42A H42A 119.4 . . ?
C41A C42A H42A 119.4 . . ?
C40A C41A C42A 120.2(3) . . ?
C40A C41A H41A 119.9 . . ?
C42A C41A H41A 119.9 . . ?
C18A C19A C20A 120.7(3) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A H19A 119.6 . . ?
C6A C5A C4A 120.8(3) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C40A C39A C38A 120.7(3) . . ?
C40A C39A H39A 119.6 . . ?
C38A C39A H39A 119.6 . . ?
C34A C33A C32A 120.0(3) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C35A C36A 120.1(3) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C10B O5 C8B 118.61(19) . . ?
O1 C8A H8A1 109.5 . . ?
O1 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O1 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O3 C22B H22A 109.5 . . ?
O3 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
O3 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
O5 C8B H8B1 109.5 . . ?
O5 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O5 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O2 C22A H22D 109.5 . . ?
O2 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
O2 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

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
C7B N1B C1B C9B -177.88(19) . . . . ?
C7B N1B C1B S1B 0.4(2) . . . . ?
C2B S1B C1B N1B -1.27(18) . . . . ?
C2B S1B C1B C9B 176.95(19) . . . . ?
C16B N2B C15B C23B 178.67(19) . . . . ?
C16B N2B C15B S2B -0.1(2) . . . . ?
C21B S2B C15B N2B 0.12(18) . . . . ?
C21B S2B C15B C23B -178.67(19) . . . . ?
N2B C15B C23B C24B -177.6(2) . . . . ?
S2B C15B C23B C24B 1.2(3) . . . . ?
N2B C15B C23B C28B -0.2(3) . . . . ?
S2B C15B C23B C28B 178.48(16) . . . . ?
C9B C14B C13B C12B 2.3(3) . . . . ?
C9B C14B C13B C29B 179.32(19) . . . . ?
C30B C29B C13B C14B 131.7(2) . . . . ?
C27B C29B C13B C14B -47.9(3) . . . . ?
C30B C29B C13B C12B -51.5(3) . . . . ?
C27B C29B C13B C12B 128.9(2) . . . . ?
C13B C29B C30B C31B 171.3(2) . . . . ?
C27B C29B C30B C31B -9.1(3) . . . . ?
C13B C29B C30B C37B -11.1(3) . . . . ?
C27B C29B C30B C37B 168.4(2) . . . . ?
C22B O3 C24B C25B 4.7(3) . . . . ?
C22B O3 C24B C23B -177.1(2) . . . . ?
C28B C23B C24B O3 -178.66(19) . . . . ?
C15B C23B C24B O3 -1.4(3) . . . . ?
C28B C23B C24B C25B -0.4(3) . . . . ?
C15B C23B C24B C25B 176.9(2) . . . . ?
C30B C29B C27B C26B -45.4(3) . . . . ?
C13B C29B C27B C26B 134.2(2) . . . . ?
C30B C29B C27B C28B 135.9(2) . . . . ?
C13B C29B C27B C28B -44.5(3) . . . . ?
C26B C27B C28B C23B 2.1(3) . . . . ?
C29B C27B C28B C23B -179.20(19) . . . . ?
C24B C23B C28B C27B -0.8(3) . . . . ?
C15B C23B C28B C27B -178.25(19) . . . . ?
C29B C30B C37B C42B 133.0(2) . . . . ?
C31B C30B C37B C42B -49.3(3) . . . . ?
C29B C30B C37B C38B -53.4(3) . . . . ?
C31B C30B C37B C38B 124.3(2) . . . . ?
C14B C13B C12B C11B -0.6(3) . . . . ?
C29B C13B C12B C11B -177.5(2) . . . . ?
C13B C14B C9B C10B -2.0(3) . . . . ?
C13B C14B C9B C1B 178.49(19) . . . . ?
N1B C1B C9B C14B 3.4(3) . . . . ?
S1B C1B C9B C14B -174.78(16) . . . . ?
N1B C1B C9B C10B -176.2(2) . . . . ?
S1B C1B C9B C10B 5.7(3) . . . . ?
C28B C27B C26B C25B -2.2(3) . . . . ?
C29B C27B C26B C25B 179.1(2) . . . . ?
C1B N1B C7B C6B -179.5(2) . . . . ?
C1B N1B C7B C2B 1.0(3) . . . . ?
C15B S2B C21B C16B -0.06(17) . . . . ?
C15B S2B C21B C20B 179.4(2) . . . . ?
C13B C12B C11B C10B -1.5(3) . . . . ?
N1B C7B C2B C3B 177.9(2) . . . . ?
C6B C7B C2B C3B -1.6(4) . . . . ?
N1B C7B C2B S1B -1.9(3) . . . . ?
C6B C7B C2B S1B 178.54(18) . . . . ?
C1B S1B C2B C3B -178.1(2) . . . . ?
C1B S1B C2B C7B 1.71(18) . . . . ?
C12B C11B C10B O5 -178.7(2) . . . . ?
C12B C11B C10B C9B 1.8(3) . . . . ?
C14B C9B C10B O5 -179.70(19) . . . . ?
C1B C9B C10B O5 -0.2(3) . . . . ?
C14B C9B C10B C11B -0.2(3) . . . . ?
C1B C9B C10B C11B 179.4(2) . . . . ?
C38B C37B C42B C41B -0.2(4) . . . . ?
C30B C37B C42B C41B 173.6(2) . . . . ?
C15B N2B C16B C17B -179.5(2) . . . . ?
C15B N2B C16B C21B 0.1(3) . . . . ?
C20B C21B C16B N2B -179.5(2) . . . . ?
S2B C21B C16B N2B 0.0(2) . . . . ?
C20B C21B C16B C17B 0.1(3) . . . . ?
S2B C21B C16B C17B 179.64(18) . . . . ?
C42B C37B C38B C39B 1.1(4) . . . . ?
C30B C37B C38B C39B -172.5(2) . . . . ?
C27B C26B C25B C24B 1.1(3) . . . . ?
O3 C24B C25B C26B 178.4(2) . . . . ?
C23B C24B C25B C26B 0.2(3) . . . . ?
N2B C16B C17B C18B 179.1(2) . . . . ?
C21B C16B C17B C18B -0.5(3) . . . . ?
C29B C30B C31B C36B -47.5(3) . . . . ?
C37B C30B C31B C36B 134.7(2) . . . . ?
C29B C30B C31B C32B 133.8(2) . . . . ?
C37B C30B C31B C32B -43.9(3) . . . . ?
N1B C7B C6B C5B -179.9(2) . . . . ?
C2B C7B C6B C5B -0.4(4) . . . . ?
C16B C21B C20B C19B 0.8(3) . . . . ?
S2B C21B C20B C19B -178.62(18) . . . . ?
C32B C31B C36B C35B -1.0(3) . . . . ?
C30B C31B C36B C35B -179.6(2) . . . . ?
C16B C17B C18B C19B 0.0(4) . . . . ?
C7B C6B C5B C4B 2.1(4) . . . . ?
C7B C2B C3B C4B 2.0(4) . . . . ?
S1B C2B C3B C4B -178.23(19) . . . . ?
C36B C31B C32B C33B 0.7(4) . . . . ?
C30B C31B C32B C33B 179.4(2) . . . . ?
C21B C20B C19B C18B -1.3(4) . . . . ?
C17B C18B C19B C20B 1.0(4) . . . . ?
C41B C40B C39B C38B -1.2(4) . . . . ?
C37B C38B C39B C40B -0.5(4) . . . . ?
C35B C34B C33B C32B 0.3(4) . . . . ?
C31B C32B C33B C34B -0.4(4) . . . . ?
C37B C42B C41B C40B -1.4(4) . . . . ?
C39B C40B C41B C42B 2.1(4) . . . . ?
C31B C36B C35B C34B 0.9(3) . . . . ?
C33B C34B C35B C36B -0.5(4) . . . . ?
C2B C3B C4B C5B -0.3(4) . . . . ?
C6B C5B C4B C3B -1.7(4) . . . . ?
C12A C13A C14A C9A 1.7(3) . . . . ?
C29A C13A C14A C9A -177.4(2) . . . . ?
C10A C9A C14A C13A -2.6(3) . . . . ?
C1A C9A C14A C13A 173.8(2) . . . . ?
C2A N1A C1A C9A 179.04(19) . . . . ?
C2A N1A C1A S1A -0.4(2) . . . . ?
C14A C9A C1A N1A -12.9(3) . . . . ?
C10A C9A C1A N1A 163.3(2) . . . . ?
C14A C9A C1A S1A 166.44(17) . . . . ?
C10A C9A C1A S1A -17.4(3) . . . . ?
C7A S1A C1A N1A 1.31(18) . . . . ?
C7A S1A C1A C9A -178.07(19) . . . . ?
C8A O1 C10A C11A 7.0(3) . . . . ?
C8A O1 C10A C9A -172.6(2) . . . . ?
C12A C11A C10A O1 -179.7(2) . . . . ?
C12A C11A C10A C9A -0.2(3) . . . . ?
C14A C9A C10A O1 -178.68(19) . . . . ?
C1A C9A C10A O1 5.1(3) . . . . ?
C14A C9A C10A C11A 1.7(3) . . . . ?
C1A C9A C10A C11A -174.5(2) . . . . ?
C1A S1A C7A C6A 177.7(2) . . . . ?
C1A S1A C7A C2A -1.81(17) . . . . ?
C25A C26A C29A C30A 109.4(3) . . . . ?
C27A C26A C29A C30A -73.9(3) . . . . ?
C25A C26A C29A C13A -67.3(3) . . . . ?
C27A C26A C29A C13A 109.3(3) . . . . ?
C12A C13A C29A C30A -59.4(3) . . . . ?
C14A C13A C29A C30A 119.7(3) . . . . ?
C12A C13A C29A C26A 117.3(2) . . . . ?
C14A C13A C29A C26A -63.5(3) . . . . ?
C1A N1A C2A C3A 178.7(2) . . . . ?
C1A N1A C2A C7A -1.1(3) . . . . ?
C6A C7A C2A N1A -177.4(2) . . . . ?
S1A C7A C2A N1A 2.1(3) . . . . ?
C6A C7A C2A C3A 2.7(4) . . . . ?
S1A C7A C2A C3A -177.78(19) . . . . ?
C25A C26A C27A C28A 2.3(4) . . . . ?
C29A C26A C27A C28A -174.4(2) . . . . ?
C26A C27A C28A C23A -0.7(4) . . . . ?
C22A O2 C23A C28A -2.4(4) . . . . ?
C22A O2 C23A C24A 178.3(2) . . . . ?
C27A C28A C23A O2 177.8(2) . . . . ?
C27A C28A C23A C24A -2.9(4) . . . . ?
C27A C26A C25A C24A -0.2(4) . . . . ?
C29A C26A C25A C24A 176.5(2) . . . . ?
C26A C25A C24A C23A -3.2(4) . . . . ?
C26A C25A C24A C15A 177.9(2) . . . . ?
O2 C23A C24A C25A -175.9(2) . . . . ?
C28A C23A C24A C25A 4.8(4) . . . . ?
O2 C23A C24A C15A 2.9(4) . . . . ?
C28A C23A C24A C15A -176.4(2) . . . . ?
C21A N2A C15A C24A 178.3(2) . . . . ?
C21A N2A C15A S2A -0.5(3) . . . . ?
C25A C24A C15A N2A -3.5(4) . . . . ?
C23A C24A C15A N2A 177.7(2) . . . . ?
C25A C24A C15A S2A 175.27(18) . . . . ?
C23A C24A C15A S2A -3.5(4) . . . . ?
C16A S2A C15A N2A 1.0(2) . . . . ?
C16A S2A C15A C24A -177.8(2) . . . . ?
C36A C31A C32A C33A 0.7(4) . . . . ?
C30A C31A C32A C33A -176.7(2) . . . . ?
C10A C11A C12A C13A -0.7(3) . . . . ?
C14A C13A C12A C11A -0.1(3) . . . . ?
C29A C13A C12A C11A 179.1(2) . . . . ?
C15A S2A C16A C21A -1.20(19) . . . . ?
C15A S2A C16A C17A 176.7(3) . . . . ?
C26A C29A C30A C31A 171.9(2) . . . . ?
C13A C29A C30A C31A -11.6(4) . . . . ?
C26A C29A C30A C37A -10.3(4) . . . . ?
C13A C29A C30A C37A 166.2(2) . . . . ?
C36A C31A C30A C29A 141.4(3) . . . . ?
C32A C31A C30A C29A -41.4(4) . . . . ?
C36A C31A C30A C37A -36.5(3) . . . . ?
C32A C31A C30A C37A 140.7(2) . . . . ?
C38A C37A C30A C29A 104.2(3) . . . . ?
C42A C37A C30A C29A -79.7(3) . . . . ?
C38A C37A C30A C31A -77.8(3) . . . . ?
C42A C37A C30A C31A 98.3(3) . . . . ?
C15A N2A C21A C16A -0.5(3) . . . . ?
C15A N2A C21A C20A -178.3(2) . . . . ?
C17A C16A C21A N2A -176.9(2) . . . . ?
S2A C16A C21A N2A 1.2(3) . . . . ?
C17A C16A C21A C20A 1.1(4) . . . . ?
S2A C16A C21A C20A 179.2(2) . . . . ?
C2A C7A C6A C5A -1.8(4) . . . . ?
S1A C7A C6A C5A 178.82(19) . . . . ?
C42A C37A C38A C39A 1.3(4) . . . . ?
C30A C37A C38A C39A 177.5(2) . . . . ?
N2A C21A C20A C19A 176.9(3) . . . . ?
C16A C21A C20A C19A -0.9(4) . . . . ?
C32A C31A C36A C35A 0.0(4) . . . . ?
C30A C31A C36A C35A 177.3(3) . . . . ?
C21A C16A C17A C18A 0.2(4) . . . . ?
S2A C16A C17A C18A -177.5(2) . . . . ?
C5A C4A C3A C2A -1.9(4) . . . . ?
N1A C2A C3A C4A 179.3(2) . . . . ?
C7A C2A C3A C4A -0.8(4) . . . . ?
C16A C17A C18A C19A -1.7(4) . . . . ?
C38A C37A C42A C41A 0.0(4) . . . . ?
C30A C37A C42A C41A -176.2(3) . . . . ?
C39A C40A C41A C42A -0.3(4) . . . . ?
C37A C42A C41A C40A -0.5(5) . . . . ?
C17A C18A C19A C20A 1.9(5) . . . . ?
C21A C20A C19A C18A -0.6(4) . . . . ?
C7A C6A C5A C4A -1.0(4) . . . . ?
C3A C4A C5A C6A 2.9(4) . . . . ?
C41A C40A C39A C38A 1.6(4) . . . . ?
C37A C38A C39A C40A -2.2(4) . . . . ?
C35A C34A C33A C32A -0.5(5) . . . . ?
C31A C32A C33A C34A -0.4(4) . . . . ?
C33A C34A C35A C36A 1.1(5) . . . . ?
C31A C36A C35A C34A -0.8(5) . . . . ?
C11B C10B O5 C8B -2.1(3) . . . . ?
C9B C10B O5 C8B 177.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.071
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.083 0.298 0.298 7.3 0.8
2 0.500 1.000 0.500 222.3 27.5
3 0.390 0.486 0.601 14.6 0.7
4 0.610 0.513 0.399 14.6 0.6
5 0.917 0.702 0.702 7.3 0.8
_platon_squeeze_details          
;
;
