# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_TTFTBA

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H20 O4 S4'
_chemical_formula_weight         620.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1431 0.1480
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0590(12)
_cell_length_b                   11.3961(16)
_cell_length_c                   15.780(2)
_cell_angle_alpha                68.8889(16)
_cell_angle_beta                 79.0989(17)
_cell_angle_gamma                67.1611(16)
_cell_volume                     1398.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7562
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      33.63

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19981
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.664
_diffrn_reflns_theta_max         33.641
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8355
_reflns_number_gt                6794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXT (2014/2 beta)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
 All non-hydrogen atoms where refined anisotropically. All hydrogen
 atoms were placed in calculated positions,constrained and refined
 using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1205P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8355
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1875
_refine_ls_wR_factor_gt          0.1761
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3260(2) 0.40280(17) 0.96038(12) 0.0190(3) Uani 1 1 d . . . . .
S1 S 0.32586(5) 0.43422(4) 1.06121(3) 0.02124(12) Uani 1 1 d . . . . .
C2 C 0.4945(2) 0.29194(17) 1.10430(12) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.5672(2) 0.21218(17) 1.05133(12) 0.0192(3) Uani 1 1 d . . . . .
S2 S 0.48007(5) 0.25761(4) 0.94817(3) 0.02226(13) Uani 1 1 d . . . . .
C4 C 0.2162(2) 0.48487(17) 0.89785(12) 0.0195(3) Uani 1 1 d . . . . .
S3 S 0.06733(5) 0.63172(4) 0.91069(3) 0.02043(12) Uani 1 1 d . . . . .
C5 C 0.0166(2) 0.70091(17) 0.79624(12) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.0781(2) 0.61954(17) 0.74430(12) 0.0189(3) Uani 1 1 d . . . . .
S4 S 0.20761(6) 0.45575(4) 0.79734(3) 0.02269(13) Uani 1 1 d . . . . .
C7 C 0.5228(2) 0.26978(18) 1.19921(13) 0.0204(3) Uani 1 1 d . . . . .
C8 C 0.5616(3) 0.1408(2) 1.26400(14) 0.0278(4) Uani 1 1 d . . . . .
H8A H 0.5767 0.0655 1.2462 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5779(3) 0.1236(2) 1.35328(14) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.6053 0.0363 1.3967 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5542(3) 0.2344(2) 1.38008(14) 0.0313(4) Uani 1 1 d . . . . .
C11 C 0.5138(3) 0.3617(2) 1.31705(14) 0.0284(4) Uani 1 1 d . . . . .
H11A H 0.4974 0.4367 1.3356 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4972(2) 0.38056(19) 1.22688(13) 0.0239(4) Uani 1 1 d . . . . .
H12A H 0.4685 0.4683 1.1840 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5637(4) 0.2187(3) 1.47614(16) 0.0451(6) Uani 1 1 d . . . . .
H13A H 0.5482 0.2961 1.4915 0.054 Uiso 1 1 calc R U . . .
O1 O 0.5905(3) 0.1113(2) 1.53668(14) 0.0668(7) Uani 1 1 d . . . . .
C14 C 0.7088(2) 0.08713(18) 1.07100(12) 0.0196(3) Uani 1 1 d . . . . .
C15 C 0.8344(2) 0.07070(19) 1.11916(14) 0.0255(4) Uani 1 1 d . . . . .
H15A H 0.8304 0.1429 1.1373 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9628(2) -0.04700(18) 1.14069(14) 0.0236(4) Uani 1 1 d . . . . .
H16A H 1.0472 -0.0559 1.1729 0.028 Uiso 1 1 calc R U . . .
C17 C 0.9685(2) -0.15499(18) 1.11462(12) 0.0219(4) Uani 1 1 d . . . . .
C18 C 0.8461(2) -0.13730(18) 1.06269(13) 0.0227(4) Uani 1 1 d . . . . .
H18A H 0.8515 -0.2078 1.0422 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7192(2) -0.01824(18) 1.04188(13) 0.0227(4) Uani 1 1 d . . . . .
H19A H 0.6371 -0.0072 1.0071 0.027 Uiso 1 1 calc R U . . .
C20 C 1.1005(2) -0.28590(19) 1.14005(14) 0.0262(4) Uani 1 1 d . . . . .
H20A H 1.1033 -0.3527 1.1165 0.031 Uiso 1 1 calc R U . . .
O2 O 1.20553(19) -0.31355(17) 1.18907(12) 0.0387(4) Uani 1 1 d . . . . .
C21 C -0.0936(2) 0.84243(17) 0.77014(12) 0.0186(3) Uani 1 1 d . . . . .
C22 C -0.2290(2) 0.88242(18) 0.82643(12) 0.0205(3) Uani 1 1 d . . . . .
H22A H -0.2478 0.8194 0.8822 0.025 Uiso 1 1 calc R U . . .
C23 C -0.3360(2) 1.01297(18) 0.80162(13) 0.0218(3) Uani 1 1 d . . . . .
H23A H -0.4290 1.0388 0.8398 0.026 Uiso 1 1 calc R U . . .
C24 C -0.3080(2) 1.10665(18) 0.72094(12) 0.0218(3) Uani 1 1 d . . . . .
C25 C -0.1691(2) 1.06937(18) 0.66557(12) 0.0219(3) Uani 1 1 d . . . . .
H25A H -0.1481 1.1339 0.6114 0.026 Uiso 1 1 calc R U . . .
C26 C -0.0625(2) 0.93831(18) 0.69001(13) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.0318 0.9131 0.6526 0.026 Uiso 1 1 calc R U . . .
C27 C -0.4286(3) 1.24377(19) 0.69597(14) 0.0280(4) Uani 1 1 d . . . . .
H27A H -0.5232 1.2599 0.7347 0.034 Uiso 1 1 calc R U . . .
O3 O -0.41724(19) 1.33754(14) 0.63032(10) 0.0316(3) Uani 1 1 d . . . . .
C28 C 0.0388(2) 0.64475(18) 0.65084(13) 0.0222(4) Uani 1 1 d . . . . .
C29 C -0.1165(2) 0.7245(2) 0.62049(14) 0.0270(4) Uani 1 1 d . . . . .
H29A H -0.1977 0.7638 0.6601 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1513(3) 0.7459(2) 0.53349(14) 0.0312(4) Uani 1 1 d . . . . .
H30A H -0.2555 0.8019 0.5129 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0348(3) 0.6860(2) 0.47568(14) 0.0332(5) Uani 1 1 d . . . . .
C32 C 0.1180(3) 0.6048(2) 0.50534(14) 0.0318(4) Uani 1 1 d . . . . .
H32A H 0.1968 0.5625 0.4663 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1559(3) 0.5850(2) 0.59207(14) 0.0279(4) Uani 1 1 d . . . . .
H33A H 0.2612 0.5310 0.6115 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0733(4) 0.7076(3) 0.38231(17) 0.0485(7) Uani 1 1 d . . . . .
H34A H 0.0106 0.6658 0.3450 0.058 Uiso 1 1 calc R U . . .
O4 O -0.2011(3) 0.7732(2) 0.35046(14) 0.0616(6) Uani 1 1 d . . . . .


_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 C4 1.350(2) . ?
C1 S2 1.7487(18) . ?
C1 S1 1.7518(18) . ?
S1 C2 1.7609(17) . ?
C2 C3 1.354(2) . ?
C2 C7 1.482(2) . ?
C3 C14 1.478(2) . ?
C3 S2 1.7615(18) . ?
C4 S3 1.7464(18) . ?
C4 S4 1.7544(18) . ?
S3 C5 1.7610(18) . ?
C5 C6 1.347(2) . ?
C5 C21 1.481(2) . ?
C6 C28 1.482(2) . ?
C6 S4 1.7628(17) . ?
C7 C12 1.403(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.379(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(3) . ?
C10 C13 1.476(3) . ?
C11 C12 1.389(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 O1 1.218(3) . ?
C13 H13A 0.9500 . ?
C14 C19 1.398(2) . ?
C14 C15 1.402(2) . ?
C15 C16 1.370(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.412(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.412(3) . ?
C17 C20 1.477(2) . ?
C18 C19 1.371(2) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 O2 1.214(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(2) . ?
C21 C26 1.407(3) . ?
C22 C23 1.382(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.401(3) . ?
C24 C27 1.478(2) . ?
C25 C26 1.385(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 O3 1.214(3) . ?
C27 H27A 0.9500 . ?
C28 C33 1.404(3) . ?
C28 C29 1.409(3) . ?
C29 C30 1.381(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C34 1.490(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 O4 1.196(4) . ?
C34 H34A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 S2 123.45(15) . . ?
C4 C1 S1 122.28(14) . . ?
S2 C1 S1 114.27(10) . . ?
C1 S1 C2 96.15(8) . . ?
C3 C2 C7 129.52(16) . . ?
C3 C2 S1 116.59(13) . . ?
C7 C2 S1 113.44(13) . . ?
C2 C3 C14 127.82(16) . . ?
C2 C3 S2 116.92(13) . . ?
C14 C3 S2 115.21(13) . . ?
C1 S2 C3 96.04(8) . . ?
C1 C4 S3 122.25(15) . . ?
C1 C4 S4 124.13(14) . . ?
S3 C4 S4 113.61(10) . . ?
C4 S3 C5 95.11(8) . . ?
C6 C5 C21 128.15(16) . . ?
C6 C5 S3 117.09(13) . . ?
C21 C5 S3 114.73(13) . . ?
C5 C6 C28 128.45(16) . . ?
C5 C6 S4 116.24(13) . . ?
C28 C6 S4 115.01(13) . . ?
C4 S4 C6 95.42(8) . . ?
C12 C7 C8 119.35(17) . . ?
C12 C7 C2 119.41(16) . . ?
C8 C7 C2 121.02(17) . . ?
C9 C8 C7 120.09(19) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.19(19) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 120.03(19) . . ?
C11 C10 C13 119.0(2) . . ?
C9 C10 C13 120.9(2) . . ?
C10 C11 C12 120.45(19) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 119.88(18) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
O1 C13 C10 123.2(3) . . ?
O1 C13 H13A 118.4 . . ?
C10 C13 H13A 118.4 . . ?
C19 C14 C15 118.56(17) . . ?
C19 C14 C3 120.04(16) . . ?
C15 C14 C3 121.39(16) . . ?
C16 C15 C14 121.57(18) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.40(17) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 119.34(16) . . ?
C16 C17 C20 121.38(17) . . ?
C18 C17 C20 119.28(17) . . ?
C19 C18 C17 119.92(17) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C14 121.08(17) . . ?
C18 C19 H19A 119.5 . . ?
C14 C19 H19A 119.5 . . ?
O2 C20 C17 124.17(19) . . ?
O2 C20 H20A 117.9 . . ?
C17 C20 H20A 117.9 . . ?
C22 C21 C26 119.20(16) . . ?
C22 C21 C5 119.74(16) . . ?
C26 C21 C5 121.06(16) . . ?
C23 C22 C21 120.51(17) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.21(17) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 119.92(16) . . ?
C23 C24 C27 118.15(17) . . ?
C25 C24 C27 121.93(17) . . ?
C26 C25 C24 119.88(17) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C21 120.19(17) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
O3 C27 C24 125.7(2) . . ?
O3 C27 H27A 117.2 . . ?
C24 C27 H27A 117.2 . . ?
C33 C28 C29 118.93(18) . . ?
C33 C28 C6 119.97(17) . . ?
C29 C28 C6 121.06(17) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C32 C31 C30 119.91(19) . . ?
C32 C31 C34 119.7(2) . . ?
C30 C31 C34 120.4(2) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C32 C33 C28 120.2(2) . . ?
C32 C33 H33A 119.9 . . ?
C28 C33 H33A 119.9 . . ?
O4 C34 C31 125.4(3) . . ?
O4 C34 H34A 117.3 . . ?
C31 C34 H34A 117.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O3 0.95 2.50 3.240(3) 135.0 1_646
C20 H20A S1 0.95 2.79 3.568(2) 139.7 1_645
C27 H27A S4 0.95 2.89 3.724(2) 147.0 1_465

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-3


_database_code_depnum_ccdc_archive 'CCDC 1001673'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Model

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H48 N4 S4'
_chemical_formula_weight         1013.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1431 0.1480
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9142(7)
_cell_length_b                   7.9235(4)
_cell_length_c                   20.8037(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90
_cell_volume                     2517.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      67.25

_exptl_crystal_description       lath
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37054
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         33.663
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             13909
_reflns_number_gt                10982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_max     0.800
_reflns_Friedel_fraction_full    0.851

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.32b'
_computing_data_reduction        'Bruker SAINT v8.32b'
_computing_structure_solution    'Bruker SHELXT (2014/1 beta)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          
;
 All non-hydrogen atoms where refined anisotropically, except those
 and 20% occupancy in the disorder arm. The SHELX SAME, FLAT restraint
 was used in modelling the 20% disordered arm, along with displacement
 parameter restraints. All hydrogen atoms were place in calculted
 positions, except for the methyl group where they were found in the
 rotational fourier map. They were all constraint and refined using
 a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+1.0467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13909
_refine_ls_number_parameters     715
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.76764(5) 0.00093(19) 0.59086(4) 0.0255(2) Uani 1 1 d . . . . .
C1 C 0.66620(19) 0.0303(6) 0.60651(16) 0.0249(8) Uani 1 1 d . . . . .
S2 S 0.67248(5) 0.0693(2) 0.69039(4) 0.0303(2) Uani 1 1 d . . . . .
C2 C 0.83068(18) 0.0133(5) 0.67533(16) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.78640(18) 0.0367(5) 0.72178(16) 0.0206(7) Uani 1 1 d . . . . .
S3 S 0.57887(5) 0.0129(2) 0.47276(4) 0.0285(2) Uani 1 1 d . . . . .
C4 C 0.58913(19) 0.0261(6) 0.55843(17) 0.0257(8) Uani 1 1 d . . . . .
S4 S 0.48847(5) 0.0323(2) 0.57769(4) 0.0303(2) Uani 1 1 d . . . . .
C5 C 0.46353(18) 0.0212(6) 0.44568(16) 0.0224(7) Uani 1 1 d . . . . .
C6 C 0.42213(19) 0.0288(5) 0.49439(16) 0.0217(7) Uani 1 1 d . . . . .
C7 C 0.92611(19) 0.0048(5) 0.68485(16) 0.0197(6) Uani 1 1 d . . . . .
C8 C 0.9590(2) -0.0939(5) 0.64149(19) 0.0238(7) Uani 1 1 d . . . . .
H8A H 0.9199 -0.1566 0.6068 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0486(2) -0.1002(6) 0.6492(2) 0.0268(8) Uani 1 1 d . . . . .
H9A H 1.0705 -0.1690 0.6202 0.032 Uiso 1 1 calc R U . . .
C10 C 1.1067(2) -0.0059(6) 0.69932(18) 0.0233(7) Uani 1 1 d . . . . .
C11 C 1.0733(2) 0.0974(5) 0.74026(18) 0.0220(7) Uani 1 1 d . . . . .
H11A H 1.1120 0.1648 0.7734 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9840(2) 0.1030(5) 0.73320(17) 0.0207(7) Uani 1 1 d . . . . .
H12A H 0.9621 0.1743 0.7615 0.025 Uiso 1 1 calc R U . . .
C13 C 1.2012(2) -0.0226(6) 0.7086(2) 0.0282(8) Uani 1 1 d . . . . .
H13A H 1.2217 -0.1019 0.6822 0.034 Uiso 1 1 calc R U . . .
N1 N 1.25619(18) 0.0667(5) 0.75110(16) 0.0282(7) Uani 1 1 d . . . . .
C14 C 1.3475(2) 0.0442(6) 0.7621(2) 0.0291(8) Uani 1 1 d . . . . .
C15 C 1.3865(2) -0.0532(7) 0.7226(2) 0.0363(10) Uani 1 1 d . . . . .
H15A H 1.3512 -0.1055 0.6831 0.044 Uiso 1 1 calc R U . . .
C16 C 1.4769(2) -0.0739(7) 0.7408(2) 0.0390(11) Uani 1 1 d . . . . .
H16A H 1.5031 -0.1423 0.7142 0.047 Uiso 1 1 calc R U . . .
C17 C 1.5283(2) 0.0043(8) 0.7971(2) 0.0433(11) Uani 1 1 d . . . . .
H17A H 1.5899 -0.0130 0.8103 0.052 Uiso 1 1 calc R U . . .
C18 C 1.4907(3) 0.1079(9) 0.8345(3) 0.0532(15) Uani 1 1 d . . . . .
H18A H 1.5266 0.1674 0.8718 0.064 Uiso 1 1 calc R U . . .
C19 C 1.3996(3) 0.1257(7) 0.8176(2) 0.0429(12) Uani 1 1 d . . . . .
H19A H 1.3737 0.1939 0.8445 0.051 Uiso 1 1 calc R U . . .
C46 C 0.32725(19) 0.0300(5) 0.48814(17) 0.0219(7) Uani 1 1 d . . . . .
C47 C 0.2677(2) -0.0652(5) 0.43911(18) 0.0228(7) Uani 1 1 d . . . . .
H47A H 0.2884 -0.1327 0.4090 0.027 Uiso 1 1 calc R U . . .
C48 C 0.1794(2) -0.0621(5) 0.43406(18) 0.0226(7) Uani 1 1 d . . . . .
H48A H 0.1399 -0.1269 0.4004 0.027 Uiso 1 1 calc R U . . .
C49 C 0.1477(2) 0.0360(5) 0.47825(17) 0.0223(7) Uani 1 1 d . . . . .
C50 C 0.2065(2) 0.1263(6) 0.52840(19) 0.0270(8) Uani 1 1 d . . . . .
H50A H 0.1858 0.1908 0.5593 0.032 Uiso 1 1 calc R U . . .
C51 C 0.2954(2) 0.1230(6) 0.53360(19) 0.0254(8) Uani 1 1 d . . . . .
H51A H 0.3351 0.1844 0.5684 0.031 Uiso 1 1 calc R U . . .
C52 C 0.0531(2) 0.0513(5) 0.47034(18) 0.0244(8) Uani 1 1 d . . . . .
H52A H 0.0334 0.1237 0.4995 0.029 Uiso 1 1 calc R U . . .
N4 N -0.00254(18) -0.0302(5) 0.42548(16) 0.0246(7) Uani 1 1 d . . . . .
C53 C -0.09376(19) -0.0012(5) 0.41262(17) 0.0218(7) Uani 1 1 d . . . . .
C54 C -0.1456(2) -0.0760(5) 0.3545(2) 0.0254(7) Uani 1 1 d . . . . .
H54A H -0.1190 -0.1443 0.3282 0.030 Uiso 1 1 calc R U . . .
C55 C -0.2361(2) -0.0519(6) 0.3345(2) 0.0284(8) Uani 1 1 d . . . . .
H55A H -0.2711 -0.1035 0.2947 0.034 Uiso 1 1 calc R U . . .
C56 C -0.2747(2) 0.0479(6) 0.37293(18) 0.0268(8) Uani 1 1 d . . . . .
H56A H -0.3362 0.0656 0.3594 0.032 Uiso 1 1 calc R U . . .
C57 C -0.2235(2) 0.1221(6) 0.43123(19) 0.0258(8) Uani 1 1 d . . . . .
H57A H -0.2503 0.1914 0.4571 0.031 Uiso 1 1 calc R U . . .
C58 C -0.1332(2) 0.0963(5) 0.45231(18) 0.0237(7) Uani 1 1 d . . . . .
H58A H -0.0988 0.1442 0.4931 0.028 Uiso 1 1 calc R U . . .
C20 C 0.81788(18) 0.0374(5) 0.79519(16) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.8883(2) -0.0636(5) 0.83148(18) 0.0229(7) Uani 1 1 d . . . . .
H21A H 0.9170 -0.1360 0.8080 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9160(2) -0.0590(5) 0.90053(18) 0.0247(7) Uani 1 1 d . . . . .
H22A H 0.9645 -0.1259 0.9239 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8733(2) 0.0439(6) 0.93657(17) 0.0258(8) Uani 1 1 d . . . . .
C24 C 0.8005(2) 0.1346(6) 0.9013(2) 0.0296(8) Uani 1 1 d . . . . .
H24A H 0.7688 0.1990 0.9251 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7731(2) 0.1330(6) 0.83173(18) 0.0267(8) Uani 1 1 d . . . . .
H25A H 0.7234 0.1975 0.8087 0.032 Uiso 1 1 calc R U . . .
C26 C 0.9027(2) 0.0622(6) 1.00962(18) 0.0303(9) Uani 1 1 d . . . . .
H26A H 0.8728 0.1403 1.0300 0.036 Uiso 1 1 calc R U . . .
N2 N 0.96565(19) -0.0201(5) 1.04692(15) 0.0281(7) Uani 1 1 d . . . . .
C27 C 0.9899(2) 0.0081(6) 1.11715(17) 0.0264(7) Uani 1 1 d . . . . .
C28 C 1.0744(2) -0.0395(6) 1.1531(2) 0.0313(9) Uani 1 1 d . . . . .
H28A H 1.1122 -0.0875 1.1299 0.038 Uiso 1 1 calc R U . . .
C29 C 1.1041(3) -0.0182(6) 1.2214(2) 0.0354(10) Uani 1 1 d . . . . .
H29A H 1.1619 -0.0516 1.2448 0.043 Uiso 1 1 calc R U . . .
C30 C 1.0506(3) 0.0508(6) 1.2560(2) 0.0362(10) Uani 1 1 d . . . . .
H30A H 1.0710 0.0660 1.3031 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9667(3) 0.0979(7) 1.2212(2) 0.0426(11) Uani 1 1 d . . . . .
H31A H 0.9294 0.1454 1.2449 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9354(3) 0.0774(7) 1.1522(2) 0.0364(10) Uani 1 1 d . . . . .
H32A H 0.8773 0.1105 1.1292 0.044 Uiso 1 1 calc R U . . .
C33_a C 0.4240(4) 0.0341(11) 0.3727(3) 0.0206(11) Uani 0.8 1 d D U P A 1
C34_a C 0.4628(3) -0.0487(8) 0.3283(2) 0.0238(10) Uani 0.8 1 d D U P A 1
H34A_a H 0.5138 -0.1151 0.3458 0.029 Uiso 0.8 1 calc R U P A 1
C35_a C 0.4276(3) -0.0346(7) 0.2594(2) 0.0237(9) Uani 0.8 1 d D U P A 1
H35A_a H 0.4537 -0.0935 0.2302 0.028 Uiso 0.8 1 calc R U P A 1
C36_a C 0.3541(3) 0.0657(7) 0.2331(2) 0.0226(8) Uani 0.8 1 d D U P A 1
C37_a C 0.3180(3) 0.1507(7) 0.2769(2) 0.0236(9) Uani 0.8 1 d D U P A 1
H37A_a H 0.2682 0.2201 0.2592 0.028 Uiso 0.8 1 calc R U P A 1
C38_a C 0.3518(3) 0.1381(7) 0.3456(2) 0.0212(9) Uani 0.8 1 d D U P A 1
H38A_a H 0.3261 0.2000 0.3743 0.025 Uiso 0.8 1 calc R U P A 1
C39_a C 0.3126(3) 0.0813(7) 0.1607(2) 0.0277(9) Uani 0.8 1 d D U P A 1
H39A_a H 0.2715 0.1697 0.1453 0.033 Uiso 0.8 1 calc R U P A 1
N3_a N 0.3287(2) -0.0170(6) 0.11808(19) 0.0277(8) Uani 0.8 1 d D U P A 1
C40_a C 0.2826(3) -0.0057(8) 0.0493(2) 0.0271(10) Uani 0.8 1 d D U P A 1
C41_a C 0.3205(4) -0.0835(8) 0.0045(3) 0.0329(11) Uani 0.8 1 d D U P A 1
H41A_a H 0.3761 -0.1363 0.0205 0.039 Uiso 0.8 1 calc R U P A 1
C42_a C 0.2780(4) -0.0846(9) -0.0632(3) 0.0389(13) Uani 0.8 1 d D U P A 1
H42A_a H 0.3053 -0.1347 -0.0937 0.047 Uiso 0.8 1 calc R U P A 1
C43_a C 0.1958(4) -0.0130(10) -0.0868(3) 0.0421(15) Uani 0.8 1 d D U P A 1
H43A_a H 0.1664 -0.0157 -0.1333 0.051 Uiso 0.8 1 calc R U P A 1
C44_a C 0.1562(4) 0.0625(9) -0.0431(3) 0.0380(14) Uani 0.8 1 d D U P A 1
H44A_a H 0.0997 0.1117 -0.0595 0.046 Uiso 0.8 1 calc R U P A 1
C45_a C 0.1989(4) 0.0665(9) 0.0250(3) 0.0317(12) Uani 0.8 1 d D U P A 1
H45A_a H 0.1717 0.1180 0.0552 0.038 Uiso 0.8 1 calc R U P A 1
C33'_b C 0.4369(18) 0.013(4) 0.3696(12) 0.018(3) Uiso 0.2 1 d D U P A 2
C34'_b C 0.4835(15) -0.085(3) 0.3354(10) 0.024(3) Uiso 0.2 1 d D U P A 2
H34B_b H 0.5314 -0.1524 0.3595 0.029 Uiso 0.2 1 calc R U P A 2
C35'_b C 0.4592(14) -0.083(3) 0.2666(9) 0.030(3) Uiso 0.2 1 d D U P A 2
H35B_b H 0.4937 -0.1420 0.2433 0.036 Uiso 0.2 1 calc R U P A 2
C36'_b C 0.3843(12) 0.004(3) 0.2301(7) 0.021(2) Uiso 0.2 1 d D U P A 2
C37'_b C 0.3387(12) 0.095(3) 0.2656(8) 0.021(3) Uiso 0.2 1 d D U P A 2
H37B_b H 0.2892 0.1585 0.2418 0.025 Uiso 0.2 1 calc R U P A 2
C38'_b C 0.3629(14) 0.096(3) 0.3360(9) 0.023(3) Uiso 0.2 1 d D U P A 2
H38B_b H 0.3283 0.1531 0.3595 0.027 Uiso 0.2 1 calc R U P A 2
C39'_b C 0.3582(11) -0.006(3) 0.1561(8) 0.027(3) Uiso 0.2 1 d D U P A 2
H39B_b H 0.3917 -0.0739 0.1347 0.032 Uiso 0.2 1 calc R U P A 2
N3'_b N 0.2928(11) 0.072(3) 0.1210(8) 0.032(3) Uiso 0.2 1 d D U P A 2
C40'_b C 0.2680(14) 0.047(3) 0.0504(9) 0.028(3) Uiso 0.2 1 d D U P A 2
C41'_b C 0.3203(15) -0.031(3) 0.0162(11) 0.036(4) Uiso 0.2 1 d D U P A 2
H41B_b H 0.3756 -0.0731 0.0417 0.043 Uiso 0.2 1 calc R U P A 2
C42'_b C 0.2982(15) -0.053(3) -0.0523(12) 0.039(4) Uiso 0.2 1 d D U P A 2
H42B_b H 0.3364 -0.1073 -0.0737 0.047 Uiso 0.2 1 calc R U P A 2
C43'_b C 0.2178(15) 0.009(4) -0.0881(14) 0.040(4) Uiso 0.2 1 d D U P A 2
H43B_b H 0.1991 -0.0029 -0.1355 0.048 Uiso 0.2 1 calc R U P A 2
C44'_b C 0.1645(17) 0.087(4) -0.0554(12) 0.038(4) Uiso 0.2 1 d D U P A 2
H44B_b H 0.1094 0.1285 -0.0814 0.046 Uiso 0.2 1 calc R U P A 2
C45'_b C 0.1867(15) 0.108(3) 0.0128(12) 0.035(4) Uiso 0.2 1 d D U P A 2
H45B_b H 0.1482 0.1626 0.0337 0.042 Uiso 0.2 1 calc R U P A 2
C1S C -0.3679(4) -0.0304(8) 0.0454(3) 0.0550(14) Uani 1 1 d . . . . .
C2S C -0.2921(4) -0.0489(9) 0.0967(3) 0.0583(15) Uani 1 1 d . . . . .
H2S H -0.2439 -0.1071 0.0886 0.070 Uiso 1 1 calc R U . . .
C3S C -0.2848(4) 0.0157(11) 0.1598(3) 0.0673(17) Uani 1 1 d . . . . .
H3S H -0.2314 0.0041 0.1942 0.081 Uiso 1 1 calc R U . . .
C4S C -0.3548(5) 0.0970(10) 0.1729(3) 0.0665(17) Uani 1 1 d . . . . .
H4S H -0.3508 0.1391 0.2164 0.080 Uiso 1 1 calc R U . . .
C5S C -0.4293(4) 0.1155(10) 0.1226(4) 0.0708(18) Uani 1 1 d . . . . .
H5S H -0.4771 0.1742 0.1312 0.085 Uiso 1 1 calc R U . . .
C6S C -0.4384(4) 0.0521(9) 0.0591(3) 0.0610(16) Uani 1 1 d . . . . .
H6S H -0.4921 0.0646 0.0251 0.073 Uiso 1 1 calc R U . . .
C7S C -0.3731(6) -0.0964(11) -0.0212(4) 0.081(2) Uani 1 1 d . . . . .
H7S1 H -0.3417 -0.0207 -0.0437 0.121 Uiso 1 1 calc R U . . .
H7S2 H -0.4346 -0.1039 -0.0476 0.121 Uiso 1 1 calc R U . . .
H7S3 H -0.3464 -0.2089 -0.0170 0.121 Uiso 1 1 calc R U . . .


_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 C1 1.750(3) . ?
S1 C2 1.764(3) . ?
C1 C4 1.348(4) . ?
C1 S2 1.747(3) . ?
S2 C3 1.765(3) . ?
C2 C3 1.359(4) . ?
C2 C7 1.477(4) . ?
C3 C20 1.467(4) . ?
S3 C4 1.747(3) . ?
S3 C5 1.763(3) . ?
C4 S4 1.758(3) . ?
S4 C6 1.758(3) . ?
C5 C6 1.356(4) . ?
C5 C33_a 1.474(6) . ?
C5 C33'_b 1.52(2) . ?
C6 C46 1.479(4) . ?
C7 C12 1.394(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.390(4) . ?
C9 C10 1.399(5) . ?
C10 C11 1.390(5) . ?
C10 C13 1.468(4) . ?
C11 C12 1.388(4) . ?
C13 N1 1.270(5) . ?
N1 C14 1.418(4) . ?
C14 C19 1.378(6) . ?
C14 C15 1.394(6) . ?
C15 C16 1.391(5) . ?
C16 C17 1.374(7) . ?
C17 C18 1.378(8) . ?
C18 C19 1.399(6) . ?
C46 C51 1.401(5) . ?
C46 C47 1.402(5) . ?
C47 C48 1.379(4) . ?
C48 C49 1.402(5) . ?
C49 C50 1.389(5) . ?
C49 C52 1.472(4) . ?
C50 C51 1.388(4) . ?
C52 N4 1.268(5) . ?
N4 C53 1.419(4) . ?
C53 C54 1.389(5) . ?
C53 C58 1.401(5) . ?
C54 C55 1.396(5) . ?
C55 C56 1.385(5) . ?
C56 C57 1.387(5) . ?
C57 C58 1.395(4) . ?
C20 C25 1.402(5) . ?
C20 C21 1.411(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.405(5) . ?
C23 C24 1.385(5) . ?
C23 C26 1.466(5) . ?
C24 C25 1.389(5) . ?
C26 N2 1.262(5) . ?
N2 C27 1.420(4) . ?
C27 C28 1.394(5) . ?
C27 C32 1.394(5) . ?
C28 C29 1.377(6) . ?
C29 C30 1.373(7) . ?
C30 C31 1.379(6) . ?
C31 C32 1.389(6) . ?
C33_a C38_a 1.397(7) . ?
C33_a C34_a 1.409(7) . ?
C34_a C35_a 1.390(7) . ?
C35_a C36_a 1.392(7) . ?
C36_a C37_a 1.382(7) . ?
C36_a C39_a 1.469(6) . ?
C37_a C38_a 1.382(6) . ?
C39_a N3_a 1.260(6) . ?
N3_a C40_a 1.416(6) . ?
C40_a C41_a 1.388(7) . ?
C40_a C45_a 1.407(7) . ?
C41_a C42_a 1.381(8) . ?
C42_a C43_a 1.383(9) . ?
C43_a C44_a 1.380(8) . ?
C44_a C45_a 1.388(7) . ?
C33'_b C38'_b 1.36(2) . ?
C33'_b C34'_b 1.40(2) . ?
C34'_b C35'_b 1.37(2) . ?
C35'_b C36'_b 1.40(2) . ?
C36'_b C37'_b 1.37(2) . ?
C36'_b C39'_b 1.480(18) . ?
C37'_b C38'_b 1.406(19) . ?
C39'_b N3'_b 1.256(18) . ?
N3'_b C40'_b 1.425(19) . ?
C40'_b C41'_b 1.38(2) . ?
C40'_b C45'_b 1.40(2) . ?
C41'_b C42'_b 1.38(2) . ?
C42'_b C43'_b 1.38(2) . ?
C43'_b C44'_b 1.38(2) . ?
C44'_b C45'_b 1.37(2) . ?
C1S C2S 1.374(8) . ?
C1S C6S 1.396(8) . ?
C1S C7S 1.462(9) . ?
C2S C3S 1.384(9) . ?
C3S C4S 1.379(9) . ?
C4S C5S 1.350(9) . ?
C5S C6S 1.383(10) . ?

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
C1 S1 C2 95.94(15) . . ?
C4 C1 S2 122.0(2) . . ?
C4 C1 S1 123.6(2) . . ?
S2 C1 S1 114.37(17) . . ?
C1 S2 C3 96.20(15) . . ?
C3 C2 C7 129.0(3) . . ?
C3 C2 S1 116.9(2) . . ?
C7 C2 S1 114.0(2) . . ?
C2 C3 C20 130.3(3) . . ?
C2 C3 S2 116.2(2) . . ?
C20 C3 S2 113.5(2) . . ?
C4 S3 C5 96.55(15) . . ?
C1 C4 S3 124.3(2) . . ?
C1 C4 S4 121.8(2) . . ?
S3 C4 S4 113.86(17) . . ?
C4 S4 C6 96.21(15) . . ?
C6 C5 C33_a 127.6(3) . . ?
C6 C5 C33'_b 136.7(11) . . ?
C6 C5 S3 116.3(2) . . ?
C33_a C5 S3 115.9(3) . . ?
C33'_b C5 S3 106.9(10) . . ?
C5 C6 C46 129.3(3) . . ?
C5 C6 S4 117.0(2) . . ?
C46 C6 S4 113.7(2) . . ?
C12 C7 C8 119.0(3) . . ?
C12 C7 C2 121.2(3) . . ?
C8 C7 C2 119.6(3) . . ?
C9 C8 C7 120.1(3) . . ?
C8 C9 C10 120.6(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C13 121.8(3) . . ?
C9 C10 C13 119.2(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C7 120.5(3) . . ?
N1 C13 C10 121.4(3) . . ?
C13 N1 C14 121.1(3) . . ?
C19 C14 C15 119.5(3) . . ?
C19 C14 N1 115.1(4) . . ?
C15 C14 N1 125.4(4) . . ?
C16 C15 C14 120.1(4) . . ?
C17 C16 C15 120.1(4) . . ?
C16 C17 C18 120.0(4) . . ?
C17 C18 C19 120.2(4) . . ?
C14 C19 C18 119.9(4) . . ?
C51 C46 C47 118.4(3) . . ?
C51 C46 C6 119.9(3) . . ?
C47 C46 C6 121.7(3) . . ?
C48 C47 C46 120.8(3) . . ?
C47 C48 C49 120.5(3) . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 C52 119.6(3) . . ?
C48 C49 C52 121.2(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C46 120.7(3) . . ?
N4 C52 C49 121.4(3) . . ?
C52 N4 C53 121.5(3) . . ?
C54 C53 C58 119.6(3) . . ?
C54 C53 N4 114.9(3) . . ?
C58 C53 N4 125.6(3) . . ?
C53 C54 C55 120.8(3) . . ?
C56 C55 C54 119.5(3) . . ?
C55 C56 C57 120.1(3) . . ?
C56 C57 C58 120.8(3) . . ?
C57 C58 C53 119.2(3) . . ?
C25 C20 C21 117.7(3) . . ?
C25 C20 C3 119.3(3) . . ?
C21 C20 C3 122.8(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 120.7(3) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C26 118.2(3) . . ?
C22 C23 C26 123.3(3) . . ?
C23 C24 C25 121.2(3) . . ?
C24 C25 C20 120.7(3) . . ?
N2 C26 C23 123.6(4) . . ?
C26 N2 C27 119.4(3) . . ?
C28 C27 C32 118.3(3) . . ?
C28 C27 N2 116.8(3) . . ?
C32 C27 N2 124.8(3) . . ?
C29 C28 C27 121.3(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C30 C31 118.9(4) . . ?
C30 C31 C32 121.6(4) . . ?
C31 C32 C27 119.4(4) . . ?
C38_a C33_a C34_a 118.1(5) . . ?
C38_a C33_a C5 121.5(5) . . ?
C34_a C33_a C5 120.2(5) . . ?
C35_a C34_a C33_a 121.0(5) . . ?
C34_a C35_a C36_a 120.1(4) . . ?
C37_a C36_a C35_a 118.5(4) . . ?
C37_a C36_a C39_a 119.0(4) . . ?
C35_a C36_a C39_a 122.5(5) . . ?
C38_a C37_a C36_a 122.3(4) . . ?
C37_a C38_a C33_a 119.9(5) . . ?
N3_a C39_a C36_a 123.2(5) . . ?
C39_a N3_a C40_a 121.5(5) . . ?
C41_a C40_a C45_a 119.1(5) . . ?
C41_a C40_a N3_a 116.8(5) . . ?
C45_a C40_a N3_a 123.9(5) . . ?
C42_a C41_a C40_a 120.4(5) . . ?
C41_a C42_a C43_a 120.1(6) . . ?
C44_a C43_a C42_a 120.5(5) . . ?
C43_a C44_a C45_a 119.8(6) . . ?
C44_a C45_a C40_a 120.0(5) . . ?
C38'_b C33'_b C34'_b 121(2) . . ?
C38'_b C33'_b C5 117.5(17) . . ?
C34'_b C33'_b C5 121.4(17) . . ?
C35'_b C34'_b C33'_b 119(2) . . ?
C34'_b C35'_b C36'_b 121.1(18) . . ?
C37'_b C36'_b C35'_b 117.7(14) . . ?
C37'_b C36'_b C39'_b 123.5(16) . . ?
C35'_b C36'_b C39'_b 118.8(16) . . ?
C36'_b C37'_b C38'_b 122.1(16) . . ?
C33'_b C38'_b C37'_b 118.5(19) . . ?
N3'_b C39'_b C36'_b 121.3(17) . . ?
C39'_b N3'_b C40'_b 118.1(17) . . ?
C41'_b C40'_b C45'_b 117.6(17) . . ?
C41'_b C40'_b N3'_b 124.3(17) . . ?
C45'_b C40'_b N3'_b 118.1(17) . . ?
C42'_b C41'_b C40'_b 125(2) . . ?
C43'_b C42'_b C41'_b 116(2) . . ?
C42'_b C43'_b C44'_b 120(2) . . ?
C45'_b C44'_b C43'_b 123(2) . . ?
C44'_b C45'_b C40'_b 118(2) . . ?
C2S C1S C6S 118.1(6) . . ?
C2S C1S C7S 120.1(6) . . ?
C6S C1S C7S 121.8(6) . . ?
C1S C2S C3S 121.2(6) . . ?
C4S C3S C2S 120.2(6) . . ?
C5S C4S C3S 118.6(7) . . ?
C4S C5S C6S 122.3(7) . . ?
C5S C6S C1S 119.4(6) . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-1


_database_code_depnum_ccdc_archive 'CCDC 1001674'
