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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v804_0m
_database_code_depnum_ccdc_archive 'CCDC 1056502'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 S9'
_chemical_formula_sum            'C32 H28 S9'
_chemical_formula_weight         701.08

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.8280(9)
_cell_length_b                   11.8782(10)
_cell_length_c                   13.0516(11)
_cell_angle_alpha                71.509(3)
_cell_angle_beta                 80.263(3)
_cell_angle_gamma                75.906(3)
_cell_volume                     1536.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    46831
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      31.51

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46831
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         31.51
_reflns_number_total             10174
_reflns_number_gt                8295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_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)+(0.0466P)²+0.7263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10174
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.42472(4) 1.14834(3) 0.62250(3) 0.02030(8) Uani 1 1 d . . .
S2 S 0.30135(3) 1.08237(3) 0.46340(3) 0.01739(7) Uani 1 1 d . . .
S3 S 0.03091(3) 0.74894(3) 0.56597(3) 0.01552(7) Uani 1 1 d . . .
S4 S -0.27782(4) 0.44824(3) 0.65436(3) 0.02012(8) Uani 1 1 d . . .
S5 S -0.40432(5) 0.34079(4) 0.87967(3) 0.03549(11) Uani 1 1 d . . .
S6 S -0.23385(4) 0.48221(4) 0.96758(3) 0.02463(9) Uani 1 1 d . . .
S7 S -0.13319(4) 0.57486(3) 0.73510(3) 0.02051(8) Uani 1 1 d . . .
S8 S 0.29658(4) 0.93883(4) 0.81406(3) 0.02441(9) Uani 1 1 d . . .
S9 S 0.18811(3) 0.89870(3) 0.63397(3) 0.01719(7) Uani 1 1 d . . .
C1 C 0.56038(16) 1.31558(14) 0.49510(14) 0.0251(3) Uani 1 1 d . . .
H1A H 0.5107 1.3712 0.5358 0.038 Uiso 1 1 calc R . .
H1B H 0.5888 1.3623 0.4220 0.038 Uiso 1 1 calc R . .
H1C H 0.6351 1.2665 0.5328 0.038 Uiso 1 1 calc R . .
C2 C 0.47736(15) 1.23296(13) 0.48689(12) 0.0206(3) Uani 1 1 d . . .
H2A H 0.5270 1.1765 0.4459 0.025 Uiso 1 1 calc R . .
H2B H 0.4023 1.2819 0.4478 0.025 Uiso 1 1 calc R . .
C3 C 0.33151(13) 1.06153(12) 0.59656(11) 0.0166(3) Uani 1 1 d . . .
C4 C 0.20825(13) 0.97213(12) 0.49575(11) 0.0154(2) Uani 1 1 d . . .
C5 C 0.15612(13) 0.94238(12) 0.42133(11) 0.0155(2) Uani 1 1 d . . .
C6 C 0.08316(13) 0.84825(12) 0.44732(11) 0.0152(2) Uani 1 1 d . . .
C7 C -0.04379(13) 0.69242(12) 0.49198(11) 0.0155(2) Uani 1 1 d . . .
C8 C -0.12670(13) 0.60570(12) 0.51885(11) 0.0154(2) Uani 1 1 d . . .
C9 C -0.17211(13) 0.54816(12) 0.62197(11) 0.0159(2) Uani 1 1 d . . .
C10 C -0.29593(15) 0.42612(13) 0.79496(12) 0.0211(3) Uani 1 1 d . . .
C11 C -0.41971(16) 0.24110(14) 0.80471(13) 0.0248(3) Uani 1 1 d . . .
H11A H -0.4711 0.2870 0.7430 0.030 Uiso 1 1 calc R . .
H11B H -0.3342 0.2042 0.7758 0.030 Uiso 1 1 calc R . .
C12 C -0.48608(19) 0.14282(16) 0.88328(15) 0.0331(4) Uani 1 1 d . . .
H12A H -0.4314 0.0942 0.9410 0.050 Uiso 1 1 calc R . .
H12B H -0.5016 0.0904 0.8440 0.050 Uiso 1 1 calc R . .
H12C H -0.5678 0.1807 0.9152 0.050 Uiso 1 1 calc R . .
C13 C -0.0932(2) 0.33874(19) 1.13225(15) 0.0368(4) Uani 1 1 d . . .
H13A H -0.0647 0.4103 1.1340 0.055 Uiso 1 1 calc R . .
H13B H -0.0292 0.2658 1.1608 0.055 Uiso 1 1 calc R . .
H13C H -0.1751 0.3333 1.1770 0.055 Uiso 1 1 calc R . .
C14 C -0.10948(18) 0.34933(17) 1.01657(14) 0.0329(4) Uani 1 1 d . . .
H14A H -0.1342 0.2755 1.0136 0.039 Uiso 1 1 calc R . .
H14B H -0.0279 0.3579 0.9703 0.039 Uiso 1 1 calc R . .
C15 C -0.22820(15) 0.48393(13) 0.83207(12) 0.0207(3) Uani 1 1 d . . .
C16 C -0.15819(13) 0.60642(12) 0.41366(11) 0.0160(2) Uani 1 1 d . . .
C17 C -0.09965(13) 0.69331(12) 0.32937(11) 0.0160(2) Uani 1 1 d . . .
C18 C -0.11976(14) 0.71497(13) 0.22183(12) 0.0197(3) Uani 1 1 d . . .
H18 H -0.0814 0.7730 0.1656 0.024 Uiso 1 1 calc R . .
C19 C -0.19707(15) 0.65025(14) 0.19750(12) 0.0234(3) Uani 1 1 d . . .
H19 H -0.2115 0.6649 0.1242 0.028 Uiso 1 1 calc R . .
C20 C -0.25310(15) 0.56495(14) 0.27895(13) 0.0226(3) Uani 1 1 d . . .
H20 H -0.3052 0.5218 0.2607 0.027 Uiso 1 1 calc R . .
C21 C -0.23383(14) 0.54179(13) 0.38747(12) 0.0192(3) Uani 1 1 d . . .
H21 H -0.2718 0.4827 0.4428 0.023 Uiso 1 1 calc R . .
C22 C -0.02809(13) 0.74691(12) 0.38055(11) 0.0152(2) Uani 1 1 d . . .
C23 C 0.04602(13) 0.83752(12) 0.35423(11) 0.0158(2) Uani 1 1 d . . .
C24 C 0.27959(14) 0.97605(13) 0.67544(11) 0.0176(3) Uani 1 1 d . . .
C25 C 0.45632(17) 0.84184(18) 0.81886(15) 0.0351(4) Uani 1 1 d . . .
H25A H 0.5140 0.8824 0.7587 0.042 Uiso 1 1 calc R . .
H25B H 0.4891 0.8337 0.8878 0.042 Uiso 1 1 calc R . .
C26 C 0.4622(2) 0.71711(19) 0.81068(16) 0.0425(5) Uani 1 1 d . . .
H26A H 0.4140 0.6722 0.8747 0.064 Uiso 1 1 calc R . .
H26B H 0.5516 0.6740 0.8069 0.064 Uiso 1 1 calc R . .
H26C H 0.4248 0.7239 0.7451 0.064 Uiso 1 1 calc R . .
C27 C 0.16152(13) 0.99235(12) 0.30274(11) 0.0164(2) Uani 1 1 d . . .
C28 C 0.09609(13) 0.92752(12) 0.26152(11) 0.0165(3) Uani 1 1 d . . .
C29 C 0.09050(15) 0.95532(14) 0.15038(12) 0.0229(3) Uani 1 1 d . . .
H29 H 0.0476 0.9120 0.1227 0.027 Uiso 1 1 calc R . .
C30 C 0.14896(17) 1.04803(16) 0.07986(13) 0.0274(3) Uani 1 1 d . . .
H30 H 0.1472 1.0666 0.0037 0.033 Uiso 1 1 calc R . .
C31 C 0.20956(16) 1.11313(15) 0.12047(13) 0.0269(3) Uani 1 1 d . . .
H31 H 0.2470 1.1770 0.0716 0.032 Uiso 1 1 calc R . .
C32 C 0.21632(14) 1.08625(13) 0.23143(12) 0.0209(3) Uani 1 1 d . . .
H32 H 0.2578 1.1314 0.2582 0.025 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 C3 1.7437(14) . ?
S1 C2 1.8103(15) . ?
S2 C4 1.7485(14) . ?
S2 C3 1.7517(14) . ?
S3 C7 1.7256(14) . ?
S3 C6 1.7261(14) . ?
S4 C10 1.7529(15) . ?
S4 C9 1.7542(14) . ?
S5 C10 1.7483(15) . ?
S5 C11 1.8092(16) . ?
S6 C15 1.7530(15) . ?
S6 C14 1.8246(18) . ?
S7 C9 1.7410(14) . ?
S7 C15 1.7494(15) . ?
S8 C24 1.7515(14) . ?
S8 C25 1.8285(19) . ?
S9 C4 1.7391(14) . ?
S9 C24 1.7487(14) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C24 1.351(2) . ?
C4 C5 1.3738(19) . ?
C5 C6 1.4451(18) . ?
C5 C27 1.4680(19) . ?
C6 C23 1.3938(19) . ?
C7 C22 1.3913(19) . ?
C7 C8 1.4507(19) . ?
C8 C9 1.3699(19) . ?
C8 C16 1.4666(19) . ?
C10 C15 1.349(2) . ?
C11 C12 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C21 1.3944(19) . ?
C16 C17 1.4282(19) . ?
C17 C18 1.3896(19) . ?
C17 C22 1.4619(19) . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.4189(19) . ?
C23 C28 1.4631(19) . ?
C25 C26 1.504(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.393(2) . ?
C27 C28 1.429(2) . ?
C28 C29 1.3903(19) . ?
C29 C30 1.400(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 H32 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
C3 S1 C2 102.11(7) . . ?
C4 S2 C3 96.42(7) . . ?
C7 S3 C6 89.83(7) . . ?
C10 S4 C9 96.48(7) . . ?
C10 S5 C11 103.83(7) . . ?
C15 S6 C14 100.89(8) . . ?
C9 S7 C15 96.74(7) . . ?
C24 S8 C25 100.15(8) . . ?
C4 S9 C24 96.76(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 S1 108.87(11) . . ?
C1 C2 H2A 109.9 . . ?
S1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
S1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C24 C3 S1 123.06(11) . . ?
C24 C3 S2 116.64(11) . . ?
S1 C3 S2 120.30(8) . . ?
C5 C4 S9 121.61(11) . . ?
C5 C4 S2 124.77(11) . . ?
S9 C4 S2 113.62(8) . . ?
C4 C5 C6 124.94(12) . . ?
C4 C5 C27 130.24(13) . . ?
C6 C5 C27 104.81(11) . . ?
C23 C6 C5 111.50(12) . . ?
C23 C6 S3 113.72(10) . . ?
C5 C6 S3 134.78(10) . . ?
C22 C7 C8 111.38(12) . . ?
C22 C7 S3 113.56(10) . . ?
C8 C7 S3 134.93(11) . . ?
C9 C8 C7 125.04(13) . . ?
C9 C8 C16 130.03(13) . . ?
C7 C8 C16 104.63(11) . . ?
C8 C9 S7 121.42(10) . . ?
C8 C9 S4 125.10(11) . . ?
S7 C9 S4 113.42(8) . . ?
C15 C10 S5 122.64(12) . . ?
C15 C10 S4 116.51(11) . . ?
S5 C10 S4 120.73(9) . . ?
C12 C11 S5 107.29(12) . . ?
C12 C11 H11A 110.3 . . ?
S5 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
S5 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C14 S6 108.47(13) . . ?
C13 C14 H14A 110.0 . . ?
S6 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
S6 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C10 C15 S7 116.84(11) . . ?
C10 C15 S6 125.70(12) . . ?
S7 C15 S6 117.37(9) . . ?
C21 C16 C17 119.75(13) . . ?
C21 C16 C8 131.21(13) . . ?
C17 C16 C8 109.01(12) . . ?
C18 C17 C16 120.17(13) . . ?
C18 C17 C22 132.23(13) . . ?
C16 C17 C22 107.58(12) . . ?
C17 C18 C19 119.15(14) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.89(14) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.79(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.24(14) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C7 C22 C23 111.69(12) . . ?
C7 C22 C17 107.36(12) . . ?
C23 C22 C17 140.89(13) . . ?
C6 C23 C22 111.20(12) . . ?
C6 C23 C28 107.18(12) . . ?
C22 C23 C28 141.60(13) . . ?
C3 C24 S9 116.55(11) . . ?
C3 C24 S8 124.95(11) . . ?
S9 C24 S8 118.49(8) . . ?
C26 C25 S8 114.66(13) . . ?
C26 C25 H25A 108.6 . . ?
S8 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
S8 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.76(13) . . ?
C32 C27 C5 131.38(13) . . ?
C28 C27 C5 108.85(12) . . ?
C29 C28 C27 120.24(13) . . ?
C29 C28 C23 132.12(13) . . ?
C27 C28 C23 107.64(12) . . ?
C28 C29 C30 119.09(14) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 120.50(14) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.13(14) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.24(14) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?

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
C3 S1 C2 C1 179.51(11) . . . . ?
C2 S1 C3 C24 174.70(13) . . . . ?
C2 S1 C3 S2 -5.12(11) . . . . ?
C4 S2 C3 C24 0.01(13) . . . . ?
C4 S2 C3 S1 179.85(9) . . . . ?
C24 S9 C4 C5 178.29(12) . . . . ?
C24 S9 C4 S2 -0.73(9) . . . . ?
C3 S2 C4 C5 -178.48(12) . . . . ?
C3 S2 C4 S9 0.51(9) . . . . ?
S9 C4 C5 C6 -1.3(2) . . . . ?
S2 C4 C5 C6 177.56(11) . . . . ?
S9 C4 C5 C27 179.98(11) . . . . ?
S2 C4 C5 C27 -1.1(2) . . . . ?
C4 C5 C6 C23 -178.39(13) . . . . ?
C27 C5 C6 C23 0.56(15) . . . . ?
C4 C5 C6 S3 2.5(2) . . . . ?
C27 C5 C6 S3 -178.51(12) . . . . ?
C7 S3 C6 C23 -0.70(11) . . . . ?
C7 S3 C6 C5 178.36(15) . . . . ?
C6 S3 C7 C22 0.57(11) . . . . ?
C6 S3 C7 C8 -174.78(15) . . . . ?
C22 C7 C8 C9 -172.02(13) . . . . ?
S3 C7 C8 C9 3.4(2) . . . . ?
C22 C7 C8 C16 2.23(15) . . . . ?
S3 C7 C8 C16 177.65(12) . . . . ?
C7 C8 C9 S7 0.1(2) . . . . ?
C16 C8 C9 S7 -172.65(11) . . . . ?
C7 C8 C9 S4 177.11(11) . . . . ?
C16 C8 C9 S4 4.4(2) . . . . ?
C15 S7 C9 C8 176.32(12) . . . . ?
C15 S7 C9 S4 -1.04(9) . . . . ?
C10 S4 C9 C8 -175.84(13) . . . . ?
C10 S4 C9 S7 1.40(9) . . . . ?
C11 S5 C10 C15 -159.04(14) . . . . ?
C11 S5 C10 S4 25.03(12) . . . . ?
C9 S4 C10 C15 -1.38(14) . . . . ?
C9 S4 C10 S5 174.79(10) . . . . ?
C10 S5 C11 C12 166.36(12) . . . . ?
C15 S6 C14 C13 175.66(14) . . . . ?
S5 C10 C15 S7 -175.21(9) . . . . ?
S4 C10 C15 S7 0.88(18) . . . . ?
S5 C10 C15 S6 1.2(2) . . . . ?
S4 C10 C15 S6 177.25(9) . . . . ?
C9 S7 C15 C10 0.11(14) . . . . ?
C9 S7 C15 S6 -176.57(9) . . . . ?
C14 S6 C15 C10 89.18(16) . . . . ?
C14 S6 C15 S7 -94.47(11) . . . . ?
C9 C8 C16 C21 -6.3(3) . . . . ?
C7 C8 C16 C21 179.88(15) . . . . ?
C9 C8 C16 C17 171.85(14) . . . . ?
C7 C8 C16 C17 -2.01(15) . . . . ?
C21 C16 C17 C18 1.1(2) . . . . ?
C8 C16 C17 C18 -177.24(13) . . . . ?
C21 C16 C17 C22 179.49(13) . . . . ?
C8 C16 C17 C22 1.13(15) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C22 C17 C18 C19 -178.28(14) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C17 C16 C21 C20 -1.2(2) . . . . ?
C8 C16 C21 C20 176.72(14) . . . . ?
C19 C20 C21 C16 0.6(2) . . . . ?
C8 C7 C22 C23 176.15(11) . . . . ?
S3 C7 C22 C23 -0.31(15) . . . . ?
C8 C7 C22 C17 -1.59(16) . . . . ?
S3 C7 C22 C17 -178.05(9) . . . . ?
C18 C17 C22 C7 178.36(15) . . . . ?
C16 C17 C22 C7 0.26(15) . . . . ?
C18 C17 C22 C23 1.7(3) . . . . ?
C16 C17 C22 C23 -176.41(17) . . . . ?
C5 C6 C23 C22 -178.63(11) . . . . ?
S3 C6 C23 C22 0.65(15) . . . . ?
C5 C6 C23 C28 0.21(16) . . . . ?
S3 C6 C23 C28 179.49(9) . . . . ?
C7 C22 C23 C6 -0.22(17) . . . . ?
C17 C22 C23 C6 176.37(16) . . . . ?
C7 C22 C23 C28 -178.43(17) . . . . ?
C17 C22 C23 C28 -1.8(3) . . . . ?
S1 C3 C24 S9 179.63(8) . . . . ?
S2 C3 C24 S9 -0.54(16) . . . . ?
S1 C3 C24 S8 0.1(2) . . . . ?
S2 C3 C24 S8 179.88(8) . . . . ?
C4 S9 C24 C3 0.77(13) . . . . ?
C4 S9 C24 S8 -179.62(9) . . . . ?
C25 S8 C24 C3 -79.63(15) . . . . ?
C25 S8 C24 S9 100.80(10) . . . . ?
C24 S8 C25 C26 -74.94(14) . . . . ?
C4 C5 C27 C32 -2.6(3) . . . . ?
C6 C5 C27 C32 178.56(15) . . . . ?
C4 C5 C27 C28 177.74(14) . . . . ?
C6 C5 C27 C28 -1.13(15) . . . . ?
C32 C27 C28 C29 2.0(2) . . . . ?
C5 C27 C28 C29 -178.23(13) . . . . ?
C32 C27 C28 C23 -178.45(13) . . . . ?
C5 C27 C28 C23 1.29(15) . . . . ?
C6 C23 C28 C29 178.51(15) . . . . ?
C22 C23 C28 C29 -3.2(3) . . . . ?
C6 C23 C28 C27 -0.92(15) . . . . ?
C22 C23 C28 C27 177.33(17) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C23 C28 C29 C30 -179.82(15) . . . . ?
C28 C29 C30 C31 -1.3(2) . . . . ?
C29 C30 C31 C32 1.5(3) . . . . ?
C30 C31 C32 C27 0.1(2) . . . . ?
C28 C27 C32 C31 -1.8(2) . . . . ?
C5 C27 C32 C31 178.48(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_mo_d8v846_0m
_database_code_depnum_ccdc_archive 'CCDC 1056503'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 S9'
_chemical_formula_weight         813.29

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   18.9860(8)
_cell_length_b                   7.7528(3)
_cell_length_c                   26.2885(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.185(2)
_cell_angle_gamma                90.00
_cell_volume                     3868.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    66526
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      30.56

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66526
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         30.56
_reflns_number_total             11807
_reflns_number_gt                9194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_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)+(0.0358P)²+2.2603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11807
_refine_ls_number_parameters     484
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.025
_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 0.99025(2) 0.32653(6) 0.348567(15) 0.02264(9) Uani 1 1 d D . .
S2 S 0.889260(19) 0.38703(5) 0.433010(14) 0.01709(8) Uani 1 1 d . . .
S3 S 0.737631(18) 0.51466(5) 0.465802(13) 0.01273(7) Uani 1 1 d . . .
S4 S 0.622206(19) 0.66669(5) 0.389577(14) 0.01622(8) Uani 1 1 d . . .
S5 S 0.58120(2) 0.75059(6) 0.281678(15) 0.02321(9) Uani 1 1 d . . .
S6 S 0.42781(2) 0.85957(6) 0.324673(14) 0.02056(9) Uani 1 1 d . . .
S7 S 0.986286(19) 0.26276(5) 0.512881(14) 0.01601(8) Uani 1 1 d . . .
S8 S 1.10063(2) 0.18023(5) 0.437282(15) 0.01977(9) Uani 1 1 d . . .
S9 S 0.488200(19) 0.78050(5) 0.430799(14) 0.01450(8) Uani 1 1 d . . .
C1A C 0.83968(15) -0.2608(4) 0.33352(12) 0.0400(6) Uani 0.873(4) 1 d PDU A 1
H1AA H 0.8342 -0.2598 0.3705 0.060 Uiso 0.873(4) 1 calc PR A 1
H1AB H 0.8404 -0.3803 0.3214 0.060 Uiso 0.873(4) 1 calc PR A 1
H1AC H 0.8002 -0.1994 0.3172 0.060 Uiso 0.873(4) 1 calc PR A 1
C2A C 0.90863(12) -0.1722(4) 0.32018(11) 0.0342(6) Uani 0.873(4) 1 d PDU A 1
H2AA H 0.9131 -0.1700 0.2827 0.041 Uiso 0.873(4) 1 calc PR A 1
H2AB H 0.9486 -0.2399 0.3345 0.041 Uiso 0.873(4) 1 calc PR A 1
C3A C 0.91297(13) 0.0128(3) 0.34061(9) 0.0272(5) Uani 0.873(4) 1 d PDU A 1
H3AA H 0.8744 0.0820 0.3249 0.033 Uiso 0.873(4) 1 calc PR A 1
H3AB H 0.9061 0.0112 0.3778 0.033 Uiso 0.873(4) 1 calc PR A 1
C4A C 0.98259(11) 0.0976(3) 0.32972(8) 0.0260(5) Uani 0.873(4) 1 d PDU A 1
H4AA H 0.9910 0.0889 0.2928 0.031 Uiso 0.873(4) 1 calc PR A 1
H4AB H 1.0204 0.0319 0.3475 0.031 Uiso 0.873(4) 1 calc PR A 1
C1B C 0.8754(14) -0.269(2) 0.3370(9) 0.054(4) Uani 0.127(4) 1 d PDU A 2
H1BA H 0.9200 -0.3290 0.3439 0.081 Uiso 0.127(4) 1 calc PR A 2
H1BB H 0.8453 -0.3399 0.3147 0.081 Uiso 0.127(4) 1 calc PR A 2
H1BC H 0.8515 -0.2478 0.3691 0.081 Uiso 0.127(4) 1 calc PR A 2
C2B C 0.8899(10) -0.101(2) 0.3116(7) 0.039(3) Uani 0.127(4) 1 d PDU A 2
H2BA H 0.8450 -0.0368 0.3076 0.046 Uiso 0.127(4) 1 calc PR A 2
H2BB H 0.9077 -0.1242 0.2771 0.046 Uiso 0.127(4) 1 calc PR A 2
C3B C 0.9431(10) 0.0127(18) 0.3403(7) 0.034(2) Uani 0.127(4) 1 d PDU A 2
H3BA H 0.9341 0.0118 0.3772 0.040 Uiso 0.127(4) 1 calc PR A 2
H3BB H 0.9918 -0.0282 0.3348 0.040 Uiso 0.127(4) 1 calc PR A 2
C4B C 0.9332(6) 0.1867(15) 0.3192(5) 0.026(2) Uani 0.127(4) 1 d PDU A 2
H4BA H 0.8841 0.2250 0.3244 0.031 Uiso 0.127(4) 1 calc PR A 2
H4BB H 0.9417 0.1851 0.2822 0.031 Uiso 0.127(4) 1 calc PR A 2
C5 C 0.97211(8) 0.3162(2) 0.41352(6) 0.0166(3) Uani 1 1 d . A .
C6 C 0.90273(7) 0.34799(19) 0.49792(6) 0.0140(3) Uani 1 1 d . A .
C7 C 0.85171(7) 0.38145(18) 0.53249(6) 0.0135(3) Uani 1 1 d . . .
C8 C 0.78226(7) 0.45036(18) 0.52066(5) 0.0131(3) Uani 1 1 d . A .
C9 C 0.66537(7) 0.56995(18) 0.50138(5) 0.0120(3) Uani 1 1 d . . .
C10 C 0.59672(7) 0.64480(18) 0.49046(5) 0.0118(3) Uani 1 1 d . . .
C11 C 0.57139(7) 0.69074(18) 0.44334(5) 0.0128(3) Uani 1 1 d . . .
C12 C 0.55926(8) 0.7437(2) 0.34603(6) 0.0158(3) Uani 1 1 d . . .
C13 C 0.59649(9) 0.9831(2) 0.27507(6) 0.0256(4) Uani 1 1 d . . .
H13A H 0.6027 1.0098 0.2386 0.031 Uiso 1 1 calc R . .
H13B H 0.5540 1.0453 0.2863 0.031 Uiso 1 1 calc R . .
C14 C 0.65950(9) 1.0503(2) 0.30471(6) 0.0263(4) Uani 1 1 d . . .
H14A H 0.7024 0.9901 0.2933 0.032 Uiso 1 1 calc R . .
H14B H 0.6537 1.0244 0.3413 0.032 Uiso 1 1 calc R . .
C15 C 0.66899(10) 1.2439(3) 0.29792(7) 0.0296(4) Uani 1 1 d . . .
H15A H 0.6762 1.2686 0.2615 0.035 Uiso 1 1 calc R . .
H15B H 0.6252 1.3030 0.3080 0.035 Uiso 1 1 calc R . .
C16 C 0.73027(11) 1.3174(3) 0.32863(8) 0.0393(5) Uani 1 1 d . . .
H16A H 0.7234 1.2946 0.3649 0.059 Uiso 1 1 calc R . .
H16B H 0.7330 1.4422 0.3230 0.059 Uiso 1 1 calc R . .
H16C H 0.7742 1.2632 0.3179 0.059 Uiso 1 1 calc R . .
C17 C 0.18886(9) 1.1650(2) 0.31093(7) 0.0271(4) Uani 1 1 d . . .
H17A H 0.2123 1.2520 0.2902 0.041 Uiso 1 1 calc R . .
H17B H 0.1482 1.2170 0.3274 0.041 Uiso 1 1 calc R . .
H17C H 0.1730 1.0694 0.2892 0.041 Uiso 1 1 calc R . .
C18 C 0.24060(8) 1.0973(2) 0.35157(6) 0.0212(3) Uani 1 1 d . . .
H18A H 0.2537 1.1920 0.3752 0.025 Uiso 1 1 calc R . .
H18B H 0.2177 1.0055 0.3715 0.025 Uiso 1 1 calc R . .
C19 C 0.30661(8) 1.0256(2) 0.32750(6) 0.0185(3) Uani 1 1 d . . .
H19A H 0.3294 1.1192 0.3082 0.022 Uiso 1 1 calc R . .
H19B H 0.2925 0.9348 0.3028 0.022 Uiso 1 1 calc R . .
C20 C 0.36082(8) 0.9493(2) 0.36505(6) 0.0174(3) Uani 1 1 d . . .
H20A H 0.3394 0.8585 0.3862 0.021 Uiso 1 1 calc R . .
H20B H 0.3808 1.0399 0.3876 0.021 Uiso 1 1 calc R . .
C21 C 0.49685(8) 0.79351(19) 0.36497(6) 0.0147(3) Uani 1 1 d . . .
C22 C 0.56419(7) 0.66214(18) 0.54038(5) 0.0120(3) Uani 1 1 d . . .
C23 C 0.61189(7) 0.59852(18) 0.57852(5) 0.0125(3) Uani 1 1 d . . .
C24 C 0.59325(8) 0.60011(19) 0.62925(6) 0.0158(3) Uani 1 1 d . . .
H24 H 0.6249 0.5571 0.6547 0.019 Uiso 1 1 calc R . .
C25 C 0.52788(8) 0.6653(2) 0.64258(6) 0.0179(3) Uani 1 1 d . . .
H25 H 0.5148 0.6664 0.6773 0.021 Uiso 1 1 calc R . .
C26 C 0.48169(8) 0.7288(2) 0.60535(6) 0.0183(3) Uani 1 1 d . . .
H26 H 0.4374 0.7735 0.6150 0.022 Uiso 1 1 calc R . .
C27 C 0.49914(8) 0.7280(2) 0.55426(6) 0.0160(3) Uani 1 1 d . . .
H27 H 0.4671 0.7718 0.5292 0.019 Uiso 1 1 calc R . .
C28 C 0.67545(7) 0.54030(18) 0.55324(5) 0.0122(3) Uani 1 1 d . . .
C29 C 0.85274(8) 0.35763(19) 0.58810(6) 0.0143(3) Uani 1 1 d . A .
C30 C 0.78657(7) 0.41090(18) 0.60736(6) 0.0139(3) Uani 1 1 d . . .
C31 C 0.77358(8) 0.3997(2) 0.65901(6) 0.0181(3) Uani 1 1 d . A .
H31 H 0.7293 0.4335 0.6719 0.022 Uiso 1 1 calc R . .
C32 C 0.82654(9) 0.3381(2) 0.69175(6) 0.0218(3) Uani 1 1 d . . .
H32 H 0.8183 0.3308 0.7272 0.026 Uiso 1 1 calc R A .
C33 C 0.89104(9) 0.2876(2) 0.67318(6) 0.0217(3) Uani 1 1 d . A .
H33 H 0.9266 0.2466 0.6961 0.026 Uiso 1 1 calc R . .
C34 C 0.90461(8) 0.2960(2) 0.62145(6) 0.0189(3) Uani 1 1 d . . .
H34 H 0.9489 0.2600 0.6090 0.023 Uiso 1 1 calc R A .
C35 C 0.74303(7) 0.46969(18) 0.56433(5) 0.0132(3) Uani 1 1 d . A .
C36 C 1.01694(8) 0.25930(19) 0.45043(6) 0.0154(3) Uani 1 1 d . A .
C37 C 1.13797(8) 0.1225(2) 0.49928(6) 0.0168(3) Uani 1 1 d . A .
H37A H 1.1401 0.2247 0.5219 0.020 Uiso 1 1 calc R . .
H37B H 1.1090 0.0326 0.5155 0.020 Uiso 1 1 calc R . .
C38 C 1.21195(7) 0.0546(2) 0.48959(6) 0.0165(3) Uani 1 1 d . . .
H38A H 1.2087 -0.0418 0.4650 0.020 Uiso 1 1 calc R A .
H38B H 1.2401 0.1474 0.4740 0.020 Uiso 1 1 calc R . .
C39 C 1.24991(8) -0.0079(2) 0.53768(6) 0.0192(3) Uani 1 1 d . A .
H39A H 1.2224 -0.1018 0.5532 0.023 Uiso 1 1 calc R . .
H39B H 1.2534 0.0880 0.5625 0.023 Uiso 1 1 calc R . .
C40 C 1.32381(8) -0.0735(2) 0.52616(7) 0.0236(3) Uani 1 1 d . . .
H40A H 1.3204 -0.1716 0.5027 0.035 Uiso 1 1 calc R A .
H40B H 1.3474 -0.1101 0.5579 0.035 Uiso 1 1 calc R . .
H40C H 1.3510 0.0191 0.5105 0.035 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 C5 1.7507(16) . ?
S1 C4B 1.706(10) . ?
S1 C4A 1.847(2) . ?
S2 C6 1.7467(15) . ?
S2 C5 1.7526(15) . ?
S3 C9 1.7303(14) . ?
S3 C8 1.7307(15) . ?
S4 C11 1.7377(15) . ?
S4 C12 1.7433(15) . ?
S5 C12 1.7515(15) . ?
S5 C13 1.8347(19) . ?
S6 C21 1.7451(15) . ?
S6 C20 1.8124(16) . ?
S7 C36 1.7534(15) . ?
S7 C6 1.7556(15) . ?
S8 C36 1.7443(15) . ?
S8 C37 1.8198(16) . ?
S9 C21 1.7445(15) . ?
S9 C11 1.7510(15) . ?
C1A C2A 1.526(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.533(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.509(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C1B C2B 1.490(13) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.529(13) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.469(13) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5 C36 1.351(2) . ?
C6 C7 1.367(2) . ?
C7 C8 1.4505(19) . ?
C7 C29 1.473(2) . ?
C8 C35 1.390(2) . ?
C9 C28 1.3920(19) . ?
C9 C10 1.4499(19) . ?
C10 C11 1.367(2) . ?
C10 C22 1.4679(19) . ?
C12 C21 1.351(2) . ?
C13 C14 1.507(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.521(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C27 1.392(2) . ?
C22 C23 1.425(2) . ?
C23 C24 1.387(2) . ?
C23 C28 1.4612(19) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C35 1.4197(19) . ?
C29 C34 1.389(2) . ?
C29 C30 1.425(2) . ?
C30 C31 1.388(2) . ?
C30 C35 1.460(2) . ?
C31 C32 1.394(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C37 C38 1.526(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.529(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C5 S1 C4B 106.0(5) . . ?
C5 S1 C4A 101.63(9) . . ?
C4B S1 C4A 39.0(4) . . ?
C6 S2 C5 96.73(7) . . ?
C9 S3 C8 90.06(7) . . ?
C11 S4 C12 96.47(7) . . ?
C12 S5 C13 99.35(8) . . ?
C21 S6 C20 106.53(7) . . ?
C36 S7 C6 96.43(7) . . ?
C36 S8 C37 104.39(7) . . ?
C21 S9 C11 96.13(7) . . ?
C1A C2A C3A 112.4(2) . . ?
C1A C2A H2AA 109.1 . . ?
C3A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C3A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.9 . . ?
C4A C3A C2A 112.47(19) . . ?
C4A C3A H3AA 109.1 . . ?
C2A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
C3A C4A S1 115.61(14) . . ?
C3A C4A H4AA 108.4 . . ?
S1 C4A H4AA 108.4 . . ?
C3A C4A H4AB 108.4 . . ?
S1 C4A H4AB 108.4 . . ?
H4AA C4A H4AB 107.4 . . ?
C2B C1B H1BA 109.4 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1B C2B C3B 114.1(17) . . ?
C1B C2B H2BA 108.7 . . ?
C3B C2B H2BA 108.7 . . ?
C1B C2B H2BB 108.8 . . ?
C3B C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.6 . . ?
C4B C3B C2B 105.4(12) . . ?
C4B C3B H3BA 110.7 . . ?
C2B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
C2B C3B H3BB 110.6 . . ?
H3BA C3B H3BB 108.8 . . ?
C3B C4B S1 109.7(9) . . ?
C3B C4B H4BA 109.7 . . ?
S1 C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
S1 C4B H4BB 109.7 . . ?
H4BA C4B H4BB 108.2 . . ?
C36 C5 S1 125.56(12) . . ?
C36 C5 S2 116.62(12) . . ?
S1 C5 S2 117.82(9) . . ?
C7 C6 S2 121.68(11) . . ?
C7 C6 S7 124.90(11) . . ?
S2 C6 S7 113.42(8) . . ?
C6 C7 C8 125.53(13) . . ?
C6 C7 C29 129.86(13) . . ?
C8 C7 C29 104.61(12) . . ?
C35 C8 C7 111.29(13) . . ?
C35 C8 S3 113.32(11) . . ?
C7 C8 S3 135.39(11) . . ?
C28 C9 C10 111.39(12) . . ?
C28 C9 S3 113.20(10) . . ?
C10 C9 S3 135.38(11) . . ?
C11 C10 C9 125.56(13) . . ?
C11 C10 C22 129.77(13) . . ?
C9 C10 C22 104.65(12) . . ?
C10 C11 S4 121.23(11) . . ?
C10 C11 S9 124.98(11) . . ?
S4 C11 S9 113.78(8) . . ?
C21 C12 S4 116.77(11) . . ?
C21 C12 S5 125.12(12) . . ?
S4 C12 S5 118.10(9) . . ?
C14 C13 S5 114.58(12) . . ?
C14 C13 H13A 108.6 . . ?
S5 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
S5 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 112.00(15) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 113.60(16) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C17 110.96(13) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 114.95(13) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 S6 103.97(10) . . ?
C19 C20 H20A 111.0 . . ?
S6 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
S6 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C12 C21 S9 116.77(11) . . ?
C12 C21 S6 120.90(12) . . ?
S9 C21 S6 122.29(9) . . ?
C27 C22 C23 119.79(13) . . ?
C27 C22 C10 131.28(13) . . ?
C23 C22 C10 108.93(12) . . ?
C24 C23 C22 120.16(13) . . ?
C24 C23 C28 132.05(13) . . ?
C22 C23 C28 107.79(12) . . ?
C23 C24 C25 119.48(14) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.27(14) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.28(14) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 119.02(14) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
C9 C28 C35 111.73(12) . . ?
C9 C28 C23 107.24(12) . . ?
C35 C28 C23 140.99(13) . . ?
C34 C29 C30 119.60(14) . . ?
C34 C29 C7 131.59(14) . . ?
C30 C29 C7 108.81(12) . . ?
C31 C30 C29 120.34(13) . . ?
C31 C30 C35 131.93(14) . . ?
C29 C30 C35 107.72(13) . . ?
C30 C31 C32 119.01(14) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.74(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.98(15) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 119.32(14) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C8 C35 C28 111.68(13) . . ?
C8 C35 C30 107.57(12) . . ?
C28 C35 C30 140.74(13) . . ?
C5 C36 S8 122.36(12) . . ?
C5 C36 S7 116.81(11) . . ?
S8 C36 S7 120.82(9) . . ?
C38 C37 S8 106.14(10) . . ?
C38 C37 H37A 110.5 . . ?
S8 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
S8 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 113.13(13) . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 111.24(13) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C1A C2A C3A C4A 177.1(2) . . . . ?
C2A C3A C4A S1 175.52(18) . . . . ?
C5 S1 C4A C3A 56.86(18) . . . . ?
C4B S1 C4A C3A -44.3(8) . . . . ?
C1B C2B C3B C4B -162.4(19) . . . . ?
C2B C3B C4B S1 179.9(13) . . . . ?
C5 S1 C4B C3B -58.2(12) . . . . ?
C4A S1 C4B C3B 30.6(10) . . . . ?
C4B S1 C5 C36 115.9(5) . . . . ?
C4A S1 C5 C36 75.96(16) . . . . ?
C4B S1 C5 S2 -64.7(5) . . . . ?
C4A S1 C5 S2 -104.65(11) . . . . ?
C6 S2 C5 C36 -0.21(14) . . . . ?
C6 S2 C5 S1 -179.65(9) . . . . ?
C5 S2 C6 C7 -179.63(13) . . . . ?
C5 S2 C6 S7 0.05(10) . . . . ?
C36 S7 C6 C7 179.74(13) . . . . ?
C36 S7 C6 S2 0.07(9) . . . . ?
S2 C6 C7 C8 0.2(2) . . . . ?
S7 C6 C7 C8 -179.42(12) . . . . ?
S2 C6 C7 C29 179.94(12) . . . . ?
S7 C6 C7 C29 0.3(2) . . . . ?
C6 C7 C8 C35 -179.88(14) . . . . ?
C29 C7 C8 C35 0.35(16) . . . . ?
C6 C7 C8 S3 -0.4(3) . . . . ?
C29 C7 C8 S3 179.80(13) . . . . ?
C9 S3 C8 C35 0.36(12) . . . . ?
C9 S3 C8 C7 -179.07(16) . . . . ?
C8 S3 C9 C28 0.12(12) . . . . ?
C8 S3 C9 C10 178.07(16) . . . . ?
C28 C9 C10 C11 179.15(14) . . . . ?
S3 C9 C10 C11 1.2(2) . . . . ?
C28 C9 C10 C22 0.66(16) . . . . ?
S3 C9 C10 C22 -177.31(12) . . . . ?
C9 C10 C11 S4 -1.4(2) . . . . ?
C22 C10 C11 S4 176.70(12) . . . . ?
C9 C10 C11 S9 179.81(11) . . . . ?
C22 C10 C11 S9 -2.1(2) . . . . ?
C12 S4 C11 C10 179.21(13) . . . . ?
C12 S4 C11 S9 -1.87(10) . . . . ?
C21 S9 C11 C10 -178.48(13) . . . . ?
C21 S9 C11 S4 2.65(9) . . . . ?
C11 S4 C12 C21 0.01(14) . . . . ?
C11 S4 C12 S5 -179.89(9) . . . . ?
C13 S5 C12 C21 75.83(15) . . . . ?
C13 S5 C12 S4 -104.28(10) . . . . ?
C12 S5 C13 C14 66.74(14) . . . . ?
S5 C13 C14 C15 -179.61(12) . . . . ?
C13 C14 C15 C16 177.93(16) . . . . ?
C17 C18 C19 C20 -178.20(14) . . . . ?
C18 C19 C20 S6 175.06(12) . . . . ?
C21 S6 C20 C19 172.89(10) . . . . ?
S4 C12 C21 S9 1.90(17) . . . . ?
S5 C12 C21 S9 -178.21(9) . . . . ?
S4 C12 C21 S6 -175.80(8) . . . . ?
S5 C12 C21 S6 4.1(2) . . . . ?
C11 S9 C21 C12 -2.75(14) . . . . ?
C11 S9 C21 S6 174.91(10) . . . . ?
C20 S6 C21 C12 -170.33(13) . . . . ?
C20 S6 C21 S9 12.11(12) . . . . ?
C11 C10 C22 C27 0.5(3) . . . . ?
C9 C10 C22 C27 178.86(15) . . . . ?
C11 C10 C22 C23 -178.87(15) . . . . ?
C9 C10 C22 C23 -0.47(15) . . . . ?
C27 C22 C23 C24 0.8(2) . . . . ?
C10 C22 C23 C24 -179.74(13) . . . . ?
C27 C22 C23 C28 -179.29(13) . . . . ?
C10 C22 C23 C28 0.13(16) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C28 C23 C24 C25 179.75(15) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C22 0.0(2) . . . . ?
C23 C22 C27 C26 -0.6(2) . . . . ?
C10 C22 C27 C26 -179.91(15) . . . . ?
C10 C9 C28 C35 -179.01(12) . . . . ?
S3 C9 C28 C35 -0.56(16) . . . . ?
C10 C9 C28 C23 -0.60(16) . . . . ?
S3 C9 C28 C23 177.86(10) . . . . ?
C24 C23 C28 C9 -179.87(15) . . . . ?
C22 C23 C28 C9 0.28(16) . . . . ?
C24 C23 C28 C35 -2.2(3) . . . . ?
C22 C23 C28 C35 177.94(18) . . . . ?
C6 C7 C29 C34 0.2(3) . . . . ?
C8 C7 C29 C34 179.97(16) . . . . ?
C6 C7 C29 C30 -179.81(15) . . . . ?
C8 C7 C29 C30 -0.05(16) . . . . ?
C34 C29 C30 C31 -0.7(2) . . . . ?
C7 C29 C30 C31 179.32(14) . . . . ?
C34 C29 C30 C35 179.74(14) . . . . ?
C7 C29 C30 C35 -0.25(16) . . . . ?
C29 C30 C31 C32 0.9(2) . . . . ?
C35 C30 C31 C32 -179.60(16) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C30 C29 C34 C33 -0.1(2) . . . . ?
C7 C29 C34 C33 179.89(15) . . . . ?
C32 C33 C34 C29 0.6(3) . . . . ?
C7 C8 C35 C28 178.83(12) . . . . ?
S3 C8 C35 C28 -0.74(16) . . . . ?
C7 C8 C35 C30 -0.51(17) . . . . ?
S3 C8 C35 C30 179.91(10) . . . . ?
C9 C28 C35 C8 0.82(18) . . . . ?
C23 C28 C35 C8 -176.77(17) . . . . ?
C9 C28 C35 C30 179.83(18) . . . . ?
C23 C28 C35 C30 2.2(3) . . . . ?
C31 C30 C35 C8 -179.04(16) . . . . ?
C29 C30 C35 C8 0.46(16) . . . . ?
C31 C30 C35 C28 1.9(3) . . . . ?
C29 C30 C35 C28 -178.57(18) . . . . ?
S1 C5 C36 S8 -2.0(2) . . . . ?
S2 C5 C36 S8 178.61(8) . . . . ?
S1 C5 C36 S7 179.69(9) . . . . ?
S2 C5 C36 S7 0.29(17) . . . . ?
C37 S8 C36 C5 180.00(13) . . . . ?
C37 S8 C36 S7 -1.75(11) . . . . ?
C6 S7 C36 C5 -0.22(14) . . . . ?
C6 S7 C36 S8 -178.57(9) . . . . ?
C36 S8 C37 C38 -179.27(10) . . . . ?
S8 C37 C38 C39 -177.34(11) . . . . ?
C37 C38 C39 C40 -179.64(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_mo_d8v944_0m
_database_code_depnum_ccdc_archive 'CCDC 1056504'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 S5'
_chemical_formula_weight         430.65

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   5.1226(6)
_cell_length_b                   12.4200(16)
_cell_length_c                   16.585(2)
_cell_angle_alpha                72.100(4)
_cell_angle_beta                 87.594(4)
_cell_angle_gamma                83.656(4)
_cell_volume                     997.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    14679
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.96

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14679
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         26.96
_reflns_number_total             4043
_reflns_number_gt                2616
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_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)+(0.0714P)²+27.7880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4043
_refine_ls_number_parameters     275
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1261
_refine_ls_wR_factor_ref         0.3122
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.019
_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 1.2562(5) 0.5942(2) 0.76675(15) 0.0184(5) Uani 1 1 d U A .
S2 S 0.8840(5) 0.65557(19) 0.61989(14) 0.0159(5) Uani 1 1 d U A .
S3 S -0.1362(5) 0.96607(18) 0.39316(14) 0.0143(5) Uani 1 1 d U . .
S4 S 0.5929(5) 0.84174(19) 0.66822(15) 0.0170(4) Uani 1 1 d U A .
S5 S 0.9199(5) 0.8022(2) 0.82483(15) 0.0217(5) Uani 1 1 d DU . .
C1 C 0.613(2) 0.3480(9) 0.9951(6) 0.0249(15) Uani 1 1 d U . .
H1A H 0.6897 0.3728 1.0388 0.037 Uiso 1 1 calc R . .
H1B H 0.5590 0.2715 1.0205 0.037 Uiso 1 1 calc R . .
H1C H 0.4602 0.4009 0.9706 0.037 Uiso 1 1 calc R . .
C2 C 0.815(2) 0.3462(8) 0.9265(6) 0.0210(10) Uani 1 1 d U . .
H2A H 0.7375 0.3199 0.8831 0.025 Uiso 1 1 calc R . .
H2B H 0.9668 0.2911 0.9514 0.025 Uiso 1 1 calc R . .
C3 C 0.912(2) 0.4626(8) 0.8838(6) 0.0198(9) Uani 1 1 d U . .
H3A H 0.9857 0.4897 0.9273 0.024 Uiso 1 1 calc R . .
H3B H 0.7604 0.5174 0.8578 0.024 Uiso 1 1 calc R . .
C4 C 1.121(2) 0.4599(8) 0.8154(6) 0.0193(8) Uani 1 1 d U . .
H4A H 1.0424 0.4367 0.7705 0.023 Uiso 1 1 calc R . .
H4B H 1.2659 0.4013 0.8409 0.023 Uiso 1 1 calc R . .
C5 C 0.983(2) 0.6789(8) 0.7127(6) 0.0180(6) Uani 1 1 d U . .
C6 C 0.6235(19) 0.7631(8) 0.5956(6) 0.0162(6) Uani 1 1 d U . .
C7 C 0.4624(19) 0.7881(7) 0.5280(6) 0.0152(6) Uani 1 1 d U A .
C8 C 0.2398(19) 0.8789(7) 0.5035(6) 0.0149(6) Uani 1 1 d U . .
C9 C 0.1038(19) 0.9713(7) 0.5273(6) 0.0145(7) Uani 1 1 d U . .
C10 C 0.4682(19) 0.7258(7) 0.4652(6) 0.0152(6) Uani 1 1 d U . .
C11 C 0.6365(19) 0.6350(7) 0.4543(6) 0.0155(7) Uani 1 1 d U A .
H11 H 0.7814 0.6034 0.4911 0.019 Uiso 1 1 calc R . .
C12 C 0.5889(19) 0.5906(7) 0.3881(6) 0.0157(8) Uani 1 1 d U . .
H12 H 0.6997 0.5274 0.3812 0.019 Uiso 1 1 calc R A .
C13 C 0.3827(19) 0.6384(7) 0.3332(6) 0.0156(8) Uani 1 1 d U A .
H13 H 0.3547 0.6080 0.2886 0.019 Uiso 1 1 calc R . .
C14 C 0.2149(19) 0.7304(7) 0.3420(6) 0.0155(7) Uani 1 1 d U . .
H14 H 0.0722 0.7621 0.3043 0.019 Uiso 1 1 calc R A .
C15 C 0.2606(19) 0.7752(7) 0.4074(6) 0.0150(6) Uani 1 1 d U A .
C16 C 0.1275(19) 0.8683(7) 0.4320(6) 0.0149(6) Uani 1 1 d U A .
C17 C 0.849(2) 0.7655(8) 0.7351(6) 0.0186(6) Uani 1 1 d DU A .
C18A C 0.690(4) 0.9265(14) 0.8140(10) 0.0207(7) Uani 0.516(10) 1 d PDU A 1
H18A H 0.7306 0.9879 0.7622 0.025 Uiso 0.516(10) 1 calc PR A 1
H18B H 0.5090 0.9083 0.8096 0.025 Uiso 0.516(10) 1 calc PR A 1
C19A C 0.714(4) 0.9650(13) 0.8926(10) 0.0217(8) Uani 0.516(10) 1 d PDU A 1
H19A H 0.6315 0.9119 0.9416 0.026 Uiso 0.516(10) 1 calc PR A 1
H19B H 0.9027 0.9615 0.9055 0.026 Uiso 0.516(10) 1 calc PR A 1
C20A C 0.586(3) 1.0846(13) 0.8806(12) 0.0219(8) Uani 0.516(10) 1 d PDU A 1
H20A H 0.6814 1.1379 0.8350 0.026 Uiso 0.516(10) 1 calc PR A 1
H20B H 0.6071 1.1041 0.9335 0.026 Uiso 0.516(10) 1 calc PR A 1
C21A C 0.295(3) 1.1036(17) 0.8586(14) 0.0239(13) Uani 0.516(10) 1 d PDU A 1
H21A H 0.2712 1.0864 0.8056 0.036 Uiso 0.516(10) 1 calc PR A 1
H21B H 0.2287 1.1830 0.8516 0.036 Uiso 0.516(10) 1 calc PR A 1
H21C H 0.1967 1.0535 0.9043 0.036 Uiso 0.516(10) 1 calc PR A 1
C18B C 0.634(4) 0.8934(13) 0.8396(12) 0.0212(7) Uani 0.484(10) 1 d PDU A 2
H18C H 0.4762 0.8628 0.8265 0.025 Uiso 0.484(10) 1 calc PR A 2
H18D H 0.6225 0.8893 0.9002 0.025 Uiso 0.484(10) 1 calc PR A 2
C19B C 0.626(4) 1.0185(13) 0.7867(11) 0.0217(8) Uani 0.484(10) 1 d PDU A 2
H19C H 0.6430 1.0230 0.7261 0.026 Uiso 0.484(10) 1 calc PR A 2
H19D H 0.7795 1.0505 0.8014 0.026 Uiso 0.484(10) 1 calc PR A 2
C20B C 0.375(4) 1.0926(16) 0.7988(11) 0.0218(8) Uani 0.484(10) 1 d PDU A 2
H20C H 0.3757 1.1700 0.7582 0.026 Uiso 0.484(10) 1 calc PR A 2
H20D H 0.2188 1.0593 0.7877 0.026 Uiso 0.484(10) 1 calc PR A 2
C21B C 0.364(5) 1.0989(18) 0.8901(11) 0.0230(13) Uani 0.484(10) 1 d PDU A 2
H21D H 0.4048 1.0225 0.9297 0.034 Uiso 0.484(10) 1 calc PR A 2
H21E H 0.1872 1.1296 0.9022 0.034 Uiso 0.484(10) 1 calc PR A 2
H21F H 0.4922 1.1486 0.8964 0.034 Uiso 0.484(10) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.751(10) . ?
S1 C4 1.815(10) . ?
S2 C6 1.746(9) . ?
S2 C5 1.755(10) . ?
S3 C16 1.716(9) . ?
S3 C9 1.747(9) 2_576 ?
S4 C17 1.745(10) . ?
S4 C6 1.762(9) . ?
S5 C17 1.748(10) . ?
S5 C18A 1.802(13) . ?
S5 C18B 1.806(15) . ?
C1 C2 1.508(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.528(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C17 1.353(13) . ?
C6 C7 1.356(13) . ?
C7 C10 1.475(12) . ?
C7 C8 1.487(12) . ?
C8 C16 1.386(13) . ?
C8 C9 1.428(12) . ?
C9 C9 1.406(18) 2_576 ?
C9 S3 1.747(9) 2_576 ?
C10 C11 1.394(12) . ?
C10 C15 1.416(13) . ?
C11 C12 1.412(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.436(12) . ?
C18A C19A 1.533(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.514(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.529(13) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C18B C19B 1.529(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.538(13) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.538(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?

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
C5 S1 C4 101.4(5) . . ?
C6 S2 C5 97.1(4) . . ?
C16 S3 C9 90.7(4) . 2_576 ?
C17 S4 C6 97.6(4) . . ?
C17 S5 C18A 101.3(6) . . ?
C17 S5 C18B 104.4(7) . . ?
C18A S5 C18B 18.6(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 112.8(8) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 112.7(8) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 S1 114.5(7) . . ?
C3 C4 H4A 108.6 . . ?
S1 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
S1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C17 C5 S1 124.5(8) . . ?
C17 C5 S2 117.0(7) . . ?
S1 C5 S2 118.4(5) . . ?
C7 C6 S2 125.6(7) . . ?
C7 C6 S4 122.0(7) . . ?
S2 C6 S4 112.3(5) . . ?
C6 C7 C10 126.0(8) . . ?
C6 C7 C8 128.2(8) . . ?
C10 C7 C8 105.8(8) . . ?
C16 C8 C9 110.4(8) . . ?
C16 C8 C7 107.1(8) . . ?
C9 C8 C7 142.4(8) . . ?
C9 C9 C8 113.1(10) 2_576 . ?
C9 C9 S3 111.2(8) 2_576 2_576 ?
C8 C9 S3 135.7(7) . 2_576 ?
C11 C10 C15 119.6(8) . . ?
C11 C10 C7 131.9(9) . . ?
C15 C10 C7 108.5(8) . . ?
C10 C11 C12 119.2(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.2(9) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.7(9) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C10 120.7(8) . . ?
C14 C15 C16 131.9(9) . . ?
C10 C15 C16 107.4(8) . . ?
C8 C16 C15 111.3(8) . . ?
C8 C16 S3 114.6(7) . . ?
C15 C16 S3 134.2(7) . . ?
C5 C17 S4 115.9(7) . . ?
C5 C17 S5 123.6(8) . . ?
S4 C17 S5 120.5(5) . . ?
C19A C18A S5 107.8(10) . . ?
C19A C18A H18A 110.2 . . ?
S5 C18A H18A 110.2 . . ?
C19A C18A H18B 110.2 . . ?
S5 C18A H18B 110.2 . . ?
H18A C18A H18B 108.5 . . ?
C20A C19A C18A 112.4(12) . . ?
C20A C19A H19A 109.1 . . ?
C18A C19A H19A 109.1 . . ?
C20A C19A H19B 109.1 . . ?
C18A C19A H19B 109.1 . . ?
H19A C19A H19B 107.9 . . ?
C19A C20A C21A 115.1(13) . . ?
C19A C20A H20A 108.5 . . ?
C21A C20A H20A 108.5 . . ?
C19A C20A H20B 108.5 . . ?
C21A C20A H20B 108.5 . . ?
H20A C20A H20B 107.5 . . ?
C19B C18B S5 116.1(12) . . ?
C19B C18B H18C 108.3 . . ?
S5 C18B H18C 108.3 . . ?
C19B C18B H18D 108.3 . . ?
S5 C18B H18D 108.3 . . ?
H18C C18B H18D 107.4 . . ?
C18B C19B C20B 114.5(14) . . ?
C18B C19B H19C 108.6 . . ?
C20B C19B H19C 108.6 . . ?
C18B C19B H19D 108.6 . . ?
C20B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
C21B C20B C19B 109.4(13) . . ?
C21B C20B H20C 109.8 . . ?
C19B C20B H20C 109.8 . . ?
C21B C20B H20D 109.8 . . ?
C19B C20B H20D 109.8 . . ?
H20C C20B H20D 108.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        26.96
_diffrn_measured_fraction_theta_full 0.929
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.176
####################################################################### 
# 
# 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_mo_d8v831_0m
_database_code_depnum_ccdc_archive 'CCDC 1056505'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 S5'
_chemical_formula_weight         434.69

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   8.4813(6)
_cell_length_b                   9.5976(7)
_cell_length_c                   14.0855(10)
_cell_angle_alpha                106.867(3)
_cell_angle_beta                 104.772(3)
_cell_angle_gamma                97.842(3)
_cell_volume                     1033.18(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    18356
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.55

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18356
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         30.55
_reflns_number_total             4204
_reflns_number_gt                3347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_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)+(0.1013P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4204
_refine_ls_number_parameters     237
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.13824(9) 0.69962(8) 0.07506(6) 0.02307(17) Uani 1 1 d U . .
S2 S -0.03470(8) 0.98029(8) 0.26181(5) 0.01911(16) Uani 1 1 d U . .
S3 S -0.08040(7) 1.31028(7) 0.36404(5) 0.01615(16) Uani 1 1 d U . .
S4 S 0.18392(8) 0.85709(8) 0.39625(5) 0.01822(16) Uani 1 1 d U . .
S5 S 0.10612(9) 0.55665(8) 0.22388(6) 0.02473(18) Uani 1 1 d U . .
C1 C 0.4196(5) 0.7934(5) -0.0303(3) 0.0433(8) Uani 1 1 d U . .
H1A H 0.4886 0.8441 0.0426 0.065 Uiso 1 1 calc R . .
H1B H 0.4697 0.8323 -0.0756 0.065 Uiso 1 1 calc R . .
H1C H 0.4134 0.6857 -0.0490 0.065 Uiso 1 1 calc R . .
C2 C 0.2435(4) 0.8215(4) -0.0442(3) 0.0349(6) Uani 1 1 d U . .
H2A H 0.2508 0.9306 -0.0231 0.042 Uiso 1 1 calc R . .
H2B H 0.1768 0.7763 -0.1189 0.042 Uiso 1 1 calc R . .
C3 C 0.1543(4) 0.7565(4) 0.0202(2) 0.0271(5) Uani 1 1 d U . .
H3A H 0.1454 0.6472 -0.0017 0.032 Uiso 1 1 calc R . .
H3B H 0.2221 0.8004 0.0948 0.032 Uiso 1 1 calc R . .
C4 C -0.0192(4) 0.7865(4) 0.0081(2) 0.0253(5) Uani 1 1 d U . .
H4A H -0.0831 0.7500 -0.0672 0.030 Uiso 1 1 calc R . .
H4B H -0.0087 0.8959 0.0348 0.030 Uiso 1 1 calc R . .
C5 C -0.0174(3) 0.7981(3) 0.2051(2) 0.0192(4) Uani 1 1 d U . .
C6 C 0.1002(3) 1.0108(3) 0.3853(2) 0.0167(4) Uani 1 1 d U . .
C7 C 0.1342(3) 1.1430(3) 0.4649(2) 0.0165(4) Uani 1 1 d U . .
C8 C 0.0630(3) 1.2711(3) 0.4595(2) 0.0162(4) Uani 1 1 d U . .
C9 C 0.1243(3) 1.3867(3) 0.5535(2) 0.0162(4) Uani 1 1 d U . .
C10 C 0.0574(3) 1.5126(3) 0.5494(2) 0.0161(4) Uani 1 1 d U . .
C11 C 0.0825(3) 0.7397(3) 0.2672(2) 0.0183(4) Uani 1 1 d U . .
C12 C 0.2403(3) 1.3390(3) 0.6273(2) 0.0167(4) Uani 1 1 d U . .
C13 C 0.3325(3) 1.4114(3) 0.7317(2) 0.0192(4) Uani 1 1 d U . .
H13 H 0.3263 1.5099 0.7676 0.023 Uiso 1 1 calc R . .
C14 C 0.4349(3) 1.3351(3) 0.7825(2) 0.0211(4) Uani 1 1 d U . .
H14 H 0.4979 1.3818 0.8541 0.025 Uiso 1 1 calc R . .
C15 C 0.4454(3) 1.1916(3) 0.7291(2) 0.0214(5) Uani 1 1 d U . .
H15 H 0.5176 1.1428 0.7646 0.026 Uiso 1 1 calc R . .
C16 C 0.3521(3) 1.1181(3) 0.6245(2) 0.0205(4) Uani 1 1 d U . .
H16 H 0.3596 1.0199 0.5889 0.025 Uiso 1 1 calc R . .
C17 C 0.2477(3) 1.1914(3) 0.5732(2) 0.0169(4) Uani 1 1 d U . .
C18 C 0.2688(3) 0.5410(3) 0.3307(2) 0.0196(4) Uani 1 1 d U . .
H18A H 0.3713 0.6200 0.3509 0.024 Uiso 1 1 calc R . .
H18B H 0.2300 0.5502 0.3924 0.024 Uiso 1 1 calc R . .
C19 C 0.3029(3) 0.3866(3) 0.2889(2) 0.0214(5) Uani 1 1 d U . .
H19A H 0.3466 0.3820 0.2295 0.026 Uiso 1 1 calc R . .
H19B H 0.1962 0.3106 0.2624 0.026 Uiso 1 1 calc R . .
C20 C 0.4286(4) 0.3487(4) 0.3716(2) 0.0248(5) Uani 1 1 d U . .
H20A H 0.5357 0.4242 0.3981 0.030 Uiso 1 1 calc R . .
H20B H 0.3851 0.3524 0.4310 0.030 Uiso 1 1 calc R . .
C21 C 0.4598(4) 0.1936(4) 0.3270(3) 0.0380(8) Uani 1 1 d U . .
H21A H 0.3538 0.1188 0.3004 0.057 Uiso 1 1 calc R . .
H21B H 0.5387 0.1717 0.3819 0.057 Uiso 1 1 calc R . .
H21C H 0.5069 0.1909 0.2699 0.057 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.753(3) . ?
S1 C4 1.821(3) . ?
S2 C6 1.738(3) . ?
S2 C5 1.742(3) . ?
S3 C10 1.732(3) 2_586 ?
S3 C8 1.736(2) . ?
S4 C11 1.750(3) . ?
S4 C6 1.751(2) . ?
S5 C11 1.742(3) . ?
S5 C18 1.822(2) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C11 1.355(3) . ?
C6 C7 1.364(4) . ?
C7 C8 1.455(3) . ?
C7 C17 1.478(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.413(3) . ?
C9 C12 1.461(3) . ?
C10 C10 1.412(5) 2_586 ?
C10 S3 1.732(3) 2_586 ?
C12 C13 1.389(4) . ?
C12 C17 1.419(4) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.531(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C5 S1 C4 100.15(14) . . ?
C6 S2 C5 96.60(12) . . ?
C10 S3 C8 90.20(12) 2_586 . ?
C11 S4 C6 96.43(12) . . ?
C11 S5 C18 105.25(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.3(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 112.4(2) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 S1 114.55(18) . . ?
C3 C4 H4A 108.6 . . ?
S1 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
S1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C11 C5 S2 117.0(2) . . ?
C11 C5 S1 124.5(2) . . ?
S2 C5 S1 118.38(13) . . ?
C7 C6 S2 121.88(17) . . ?
C7 C6 S4 124.43(18) . . ?
S2 C6 S4 113.69(16) . . ?
C6 C7 C8 125.9(2) . . ?
C6 C7 C17 129.9(2) . . ?
C8 C7 C17 104.3(2) . . ?
C9 C8 C7 111.0(2) . . ?
C9 C8 S3 113.70(18) . . ?
C7 C8 S3 135.2(2) . . ?
C8 C9 C10 111.9(2) . . ?
C8 C9 C12 108.4(2) . . ?
C10 C9 C12 139.8(3) . . ?
C10 C10 C9 112.1(3) 2_586 . ?
C10 C10 S3 112.2(2) 2_586 2_586 ?
C9 C10 S3 135.8(2) . 2_586 ?
C5 C11 S5 122.6(2) . . ?
C5 C11 S4 116.2(2) . . ?
S5 C11 S4 121.10(13) . . ?
C13 C12 C17 121.3(2) . . ?
C13 C12 C9 131.5(2) . . ?
C17 C12 C9 107.2(2) . . ?
C12 C13 C14 118.1(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C12 119.7(2) . . ?
C16 C17 C7 131.2(3) . . ?
C12 C17 C7 109.1(2) . . ?
C19 C18 S5 105.42(19) . . ?
C19 C18 H18A 110.7 . . ?
S5 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
S5 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C18 C19 C20 112.8(3) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 111.3(3) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 S1 175.6(2) . . . . ?
C5 S1 C4 C3 65.9(3) . . . . ?
C6 S2 C5 C11 0.9(2) . . . . ?
C6 S2 C5 S1 177.34(17) . . . . ?
C4 S1 C5 C11 -107.4(3) . . . . ?
C4 S1 C5 S2 76.50(18) . . . . ?
C5 S2 C6 C7 180.0(2) . . . . ?
C5 S2 C6 S4 -0.49(17) . . . . ?
C11 S4 C6 C7 179.6(2) . . . . ?
C11 S4 C6 S2 0.07(17) . . . . ?
S2 C6 C7 C8 1.5(4) . . . . ?
S4 C6 C7 C8 -178.0(2) . . . . ?
S2 C6 C7 C17 -178.0(2) . . . . ?
S4 C6 C7 C17 2.5(4) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C17 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 S3 1.2(4) . . . . ?
C17 C7 C8 S3 -179.2(2) . . . . ?
C10 S3 C8 C9 0.8(2) 2_586 . . . ?
C10 S3 C8 C7 179.8(3) 2_586 . . . ?
C7 C8 C9 C10 179.6(2) . . . . ?
S3 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C12 -0.5(3) . . . . ?
S3 C8 C9 C12 178.84(16) . . . . ?
C8 C9 C10 C10 0.9(4) . . . 2_586 ?
C12 C9 C10 C10 -179.0(3) . . . 2_586 ?
C8 C9 C10 S3 -179.5(2) . . . 2_586 ?
C12 C9 C10 S3 0.5(5) . . . 2_586 ?
S2 C5 C11 S5 177.25(15) . . . . ?
S1 C5 C11 S5 1.1(4) . . . . ?
S2 C5 C11 S4 -1.0(3) . . . . ?
S1 C5 C11 S4 -177.20(16) . . . . ?
C18 S5 C11 C5 173.8(2) . . . . ?
C18 S5 C11 S4 -8.0(2) . . . . ?
C6 S4 C11 C5 0.6(2) . . . . ?
C6 S4 C11 S5 -177.73(17) . . . . ?
C8 C9 C12 C13 -178.7(3) . . . . ?
C10 C9 C12 C13 1.2(5) . . . . ?
C8 C9 C12 C17 0.9(3) . . . . ?
C10 C9 C12 C17 -179.2(3) . . . . ?
C17 C12 C13 C14 0.5(4) . . . . ?
C9 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C12 1.0(4) . . . . ?
C15 C16 C17 C7 -179.3(3) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
C9 C12 C17 C16 178.8(2) . . . . ?
C13 C12 C17 C7 178.7(2) . . . . ?
C9 C12 C17 C7 -1.0(3) . . . . ?
C6 C7 C17 C16 0.5(5) . . . . ?
C8 C7 C17 C16 -179.1(3) . . . . ?
C6 C7 C17 C12 -179.7(3) . . . . ?
C8 C7 C17 C12 0.7(3) . . . . ?
C11 S5 C18 C19 -174.18(18) . . . . ?
S5 C18 C19 C20 -175.71(19) . . . . ?
C18 C19 C20 C21 -179.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.665
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.665
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.103
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_mo_d8v965_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1056506'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 F12 P2 S18'
_chemical_formula_weight         1692.11

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   13.7471(7)
_cell_length_b                   14.2896(9)
_cell_length_c                   19.0860(11)
_cell_angle_alpha                78.671(2)
_cell_angle_beta                 72.701(2)
_cell_angle_gamma                80.847(2)
_cell_volume                     3489.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    76593
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      27.88

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      122(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphit
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76593
_diffrn_reflns_av_R_equivalents  0.2088
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.88
_reflns_number_total             16617
_reflns_number_gt                8387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_cell_refinement       'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_data_reduction        'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_solution    'APEX2 v.2013.6-2, Bruker/Nonius'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_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)+(0.1266P)²+29.3136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16617
_refine_ls_number_parameters     905
_refine_ls_number_restraints     1711
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.1077
_refine_ls_wR_factor_ref         0.3065
_refine_ls_wR_factor_gt          0.2485
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35791(14) 0.65524(15) 0.03994(11) 0.0176(4) Uani 1 1 d U . .
S2 S 0.43888(16) 0.80238(15) -0.23827(12) 0.0218(4) Uani 1 1 d U . .
S3 S 0.31473(15) 0.89180(16) 0.08668(12) 0.0230(4) Uani 1 1 d U . .
S4 S 0.21348(16) 0.61903(18) 0.20608(12) 0.0274(4) Uani 1 1 d DU A .
S5 S 0.28358(15) 0.76953(16) -0.09800(12) 0.0224(4) Uani 1 1 d U . .
S6 S 0.37944(16) 1.04276(16) -0.19115(13) 0.0256(4) Uani 1 1 d U . .
S7 S 0.17931(16) 0.84966(18) 0.25703(12) 0.0279(4) Uani 1 1 d U . .
S8 S 0.28896(17) 0.75377(18) 0.36306(12) 0.0295(4) Uani 1 1 d U . .
S9 S 0.31042(17) 0.51764(18) 0.31895(12) 0.0302(4) Uani 1 1 d U . .
S10 S 0.23168(17) 1.00365(17) -0.04816(14) 0.0299(4) Uani 1 1 d U . .
S11 S -0.02331(18) 0.8742(2) 0.37246(14) 0.0396(5) Uani 1 1 d U . .
P12 P 0.0000 0.5000 0.0000 0.0321(7) Uani 1 2 d SU . .
S13 S 0.11027(18) 0.87166(18) -0.15865(15) 0.0349(5) Uani 1 1 d U . .
S14 S 0.05074(18) 1.09401(18) -0.10279(15) 0.0371(5) Uani 1 1 d U . .
S15 S 0.10318(19) 0.7705(2) 0.49382(13) 0.0376(5) Uani 1 1 d U . .
S16 S 0.28591(18) 0.89705(18) -0.32319(14) 0.0322(5) Uani 1 1 d U . .
S17 S 0.21646(18) 1.14233(18) -0.26625(14) 0.0335(5) Uani 1 1 d U . .
P18 P 0.3126(2) 1.0190(2) 0.41671(16) 0.0429(6) Uani 1 1 d U . .
S19 S 0.1132(2) 0.5284(2) 0.44224(14) 0.0478(6) Uani 1 1 d U . .
P21 P 0.5000 0.5000 0.5000 0.0607(11) Uani 1 2 d SU . .
F22 F 0.0858(4) 0.5690(4) -0.0105(3) 0.0419(11) Uani 1 1 d U . .
F23 F 0.2754(5) 0.9298(5) 0.4772(4) 0.0630(12) Uani 1 1 d U . .
C24 C 0.4985(6) 0.8088(6) 0.0945(5) 0.0235(6) Uani 1 1 d U . .
F25 F 0.3487(5) 1.1086(5) 0.3559(4) 0.0600(11) Uani 1 1 d U . .
F26 F 0.0825(4) 0.4092(4) 0.0053(3) 0.0459(12) Uani 1 1 d U . .
C27 C 0.6036(6) 0.9446(6) -0.1762(5) 0.0239(7) Uani 1 1 d U . .
H27 H 0.5732 0.9806 -0.2132 0.029 Uiso 1 1 calc R . .
C28 C 0.4872(6) 0.7424(6) 0.2183(5) 0.0246(6) Uani 1 1 d U . .
C29 C 0.7079(6) 0.9145(6) -0.1935(5) 0.0241(8) Uani 1 1 d U . .
H29 H 0.7487 0.9299 -0.2431 0.029 Uiso 1 1 calc R . .
C30 C 0.4166(6) 0.5545(6) 0.1716(4) 0.0225(6) Uani 1 1 d U . .
C31 C 0.5970(6) 0.6794(6) -0.1438(4) 0.0190(6) Uani 1 1 d U . .
C32 C 0.6590(6) 0.7019(6) -0.2154(4) 0.0194(7) Uani 1 1 d U . .
H32 H 0.6310 0.7376 -0.2538 0.023 Uiso 1 1 calc R . .
F33 F 0.0290(4) 0.5041(4) -0.0883(3) 0.0481(12) Uani 1 1 d U . .
C34 C 0.3118(7) 0.8396(6) -0.2400(5) 0.0269(6) Uani 1 1 d U . .
C35 C 0.4850(6) 0.7028(6) -0.1115(4) 0.0192(5) Uani 1 1 d U . .
C36 C 0.5564(6) 0.6149(6) -0.0182(4) 0.0185(6) Uani 1 1 d U . .
C37 C 0.6589(6) 0.7199(6) 0.1336(5) 0.0245(7) Uani 1 1 d U . .
H37 H 0.7052 0.7292 0.0853 0.029 Uiso 1 1 calc R . .
C38 C 0.6395(6) 0.6262(6) -0.0874(4) 0.0187(6) Uani 1 1 d U . .
C39 C 0.6966(6) 0.8379(6) -0.0680(5) 0.0236(7) Uani 1 1 d U . .
H39 H 0.7285 0.8019 -0.0318 0.028 Uiso 1 1 calc R . .
C40 C 0.5924(6) 0.8666(6) -0.0495(5) 0.0236(6) Uani 1 1 d U . .
F41 F 0.2672(5) 0.9803(5) 0.3621(4) 0.0621(11) Uani 1 1 d U . .
C42 C 0.5174(6) 0.5075(6) 0.1802(4) 0.0215(6) Uani 1 1 d U . .
C43 C 0.6920(6) 0.6696(6) 0.1940(5) 0.0249(8) Uani 1 1 d U . .
H43 H 0.7620 0.6448 0.1866 0.030 Uiso 1 1 calc R . .
C44 C 0.6508(6) 0.4242(6) 0.2327(5) 0.0219(7) Uani 1 1 d U . .
H44 H 0.6719 0.3909 0.2749 0.026 Uiso 1 1 calc R . .
C45 C 0.3941(6) 0.8257(6) 0.1382(5) 0.0241(6) Uani 1 1 d U . .
C46 C 0.4335(6) 0.9413(6) -0.0667(5) 0.0246(6) Uani 1 1 d U . .
C47 C 0.3839(6) 0.7886(7) 0.2141(5) 0.0253(6) Uani 1 1 d U . .
C48 C 0.7633(6) 0.6708(6) -0.2297(4) 0.0199(7) Uani 1 1 d U . .
H48 H 0.8070 0.6879 -0.2781 0.024 Uiso 1 1 calc R . .
C49 C 0.4115(6) 0.7522(6) -0.1459(5) 0.0217(6) Uani 1 1 d U . .
C50 C 0.4652(6) 0.6628(6) -0.0355(4) 0.0189(6) Uani 1 1 d U . .
C51 C 0.5383(6) 0.5753(6) 0.0557(4) 0.0194(6) Uani 1 1 d U . .
C52 C 0.7533(6) 0.8632(6) -0.1412(5) 0.0239(8) Uani 1 1 d U . .
H52 H 0.8251 0.8446 -0.1550 0.029 Uiso 1 1 calc R . .
C53 C 0.3239(6) 0.5617(7) 0.2260(5) 0.0263(6) Uani 1 1 d U . .
F54 F 0.4703(7) 0.6061(6) 0.4635(4) 0.0842(16) Uani 1 1 d U . .
C55 C 0.8051(6) 0.6154(6) -0.1749(4) 0.0196(7) Uani 1 1 d U . .
H55 H 0.8759 0.5921 -0.1865 0.024 Uiso 1 1 calc R . .
C56 C 0.6252(6) 0.6548(6) 0.2645(5) 0.0252(8) Uani 1 1 d U . .
H56 H 0.6496 0.6187 0.3045 0.030 Uiso 1 1 calc R . .
C57 C 0.2525(7) 1.0835(7) -0.1883(5) 0.0311(6) Uani 1 1 d U . .
C58 C 0.4335(6) 0.5924(6) 0.0959(4) 0.0201(6) Uani 1 1 d U . .
F59 F 0.3542(6) 1.0606(5) 0.4721(4) 0.0650(12) Uani 1 1 d U . .
C60 C 0.5223(6) 0.6923(6) 0.2776(5) 0.0251(7) Uani 1 1 d U . .
H60 H 0.4770 0.6836 0.3264 0.030 Uiso 1 1 calc R . .
C61 C 0.1597(7) 0.7897(8) 0.3984(5) 0.0328(6) Uani 1 1 d U . .
C62 C 0.6931(6) 0.4864(6) 0.1014(5) 0.0211(7) Uani 1 1 d U . .
H62 H 0.7418 0.4959 0.0542 0.025 Uiso 1 1 calc R . .
F63 F 0.4638(7) 0.4606(6) 0.4419(4) 0.0863(16) Uani 1 1 d U . .
C64 C 0.5116(6) 0.8504(6) 0.0208(5) 0.0236(6) Uani 1 1 d U . .
C65 C 0.4186(6) 0.8970(6) 0.0075(5) 0.0240(6) Uani 1 1 d U . .
C66 C 0.7422(6) 0.5944(6) -0.1029(4) 0.0192(7) Uani 1 1 d U . .
H66 H 0.7702 0.5583 -0.0647 0.023 Uiso 1 1 calc R . .
C67 C 0.1324(7) 0.5976(7) 0.2959(5) 0.0324(6) Uani 1 1 d DU . .
C68 C 0.5912(6) 0.5208(6) 0.1096(4) 0.0206(6) Uani 1 1 d U . .
C69 C 0.1076(7) 0.8333(8) 0.3490(5) 0.0330(6) Uani 1 1 d U . .
C70 C 0.1828(7) 1.0640(7) -0.1205(5) 0.0315(6) Uani 1 1 d U . .
F71 F 0.4178(6) 0.9623(5) 0.3902(4) 0.0706(12) Uani 1 1 d U . .
C72 C 0.1776(7) 0.5495(7) 0.3474(5) 0.0338(6) Uani 1 1 d DU A .
C73 C 0.5489(6) 0.4587(6) 0.2409(5) 0.0219(7) Uani 1 1 d U . .
H73 H 0.5006 0.4488 0.2883 0.026 Uiso 1 1 calc R . .
C74 C 0.1771(8) 0.6979(8) 0.6113(5) 0.0425(16) Uani 1 1 d U . .
H74A H 0.1641 0.7614 0.6264 0.064 Uiso 1 1 calc R . .
H74B H 0.2318 0.6595 0.6309 0.064 Uiso 1 1 calc R . .
H74C H 0.1145 0.6656 0.6309 0.064 Uiso 1 1 calc R . .
C75 C 0.2945(6) 0.7967(7) 0.2720(5) 0.0276(6) Uani 1 1 d U . .
C76 C 0.5448(6) 0.9210(6) -0.1034(5) 0.0239(6) Uani 1 1 d U . .
C77 C 0.2092(7) 0.7086(8) 0.5284(5) 0.0351(8) Uani 1 1 d U . .
H77A H 0.2288 0.6447 0.5126 0.042 Uiso 1 1 calc R . .
H77B H 0.2691 0.7458 0.5079 0.042 Uiso 1 1 calc R . .
C78 C 0.2400(7) 0.8263(6) -0.1753(5) 0.0274(6) Uani 1 1 d U . .
C79 C 0.0466(7) 0.7645(7) -0.1331(6) 0.0331(10) Uani 1 1 d U . .
H79A H 0.0778 0.7178 -0.0981 0.040 Uiso 1 1 calc R . .
H79B H -0.0265 0.7804 -0.1072 0.040 Uiso 1 1 calc R . .
C80 C 0.5562(6) 0.7562(6) 0.1456(5) 0.0242(6) Uani 1 1 d U . .
C81 C 0.7233(6) 0.4374(6) 0.1636(4) 0.0218(7) Uani 1 1 d U . .
H81 H 0.7930 0.4131 0.1590 0.026 Uiso 1 1 calc R . .
F82 F 0.3910(7) 0.5000(6) 0.5575(4) 0.0913(17) Uani 1 1 d U . .
C83 C 0.0158(8) 1.0655(8) 0.3420(6) 0.0454(17) Uani 1 1 d U . .
H83A H 0.0835 1.0435 0.3115 0.068 Uiso 1 1 calc R . .
H83B H 0.0209 1.1217 0.3625 0.068 Uiso 1 1 calc R . .
H83C H -0.0321 1.0828 0.3113 0.068 Uiso 1 1 calc R . .
C84 C 0.3582(6) 0.9919(6) -0.0990(5) 0.0269(6) Uani 1 1 d U . .
C85 C 0.4417(8) 0.7823(7) -0.4116(6) 0.0405(16) Uani 1 1 d U . .
H85A H 0.4457 0.7355 -0.3672 0.061 Uiso 1 1 calc R . .
H85B H 0.5089 0.7814 -0.4483 0.061 Uiso 1 1 calc R . .
H85C H 0.3913 0.7655 -0.4329 0.061 Uiso 1 1 calc R . .
C86 C 0.3377(7) 1.1503(7) -0.3367(5) 0.0342(10) Uani 1 1 d U . .
H86A H 0.3863 1.1777 -0.3191 0.041 Uiso 1 1 calc R . .
H86B H 0.3681 1.0859 -0.3489 0.041 Uiso 1 1 calc R . .
C87 C 0.0536(7) 0.7196(7) -0.1993(6) 0.0371(15) Uani 1 1 d U . .
H87A H 0.0093 0.7590 -0.2282 0.056 Uiso 1 1 calc R . .
H87B H 0.0315 0.6551 -0.1826 0.056 Uiso 1 1 calc R . .
H87C H 0.1246 0.7153 -0.2304 0.056 Uiso 1 1 calc R . .
C88 C 0.4090(7) 0.8823(7) -0.3904(5) 0.0322(10) Uani 1 1 d U . .
H88A H 0.4076 0.9288 -0.4361 0.039 Uiso 1 1 calc R . .
H88B H 0.4616 0.8988 -0.3704 0.039 Uiso 1 1 calc R . .
F89 F 0.2044(6) 1.0799(5) 0.4451(4) 0.0718(12) Uani 1 1 d U . .
C90 C 0.0358(7) 1.2140(7) -0.0827(6) 0.0377(10) Uani 1 1 d U . .
H90A H 0.0511 1.2135 -0.0351 0.045 Uiso 1 1 calc R . .
H90B H 0.0827 1.2542 -0.1227 0.045 Uiso 1 1 calc R . .
C91 C -0.0757(8) 1.2531(8) -0.0778(7) 0.0469(17) Uani 1 1 d U . .
H91A H -0.0899 1.2523 -0.1250 0.070 Uiso 1 1 calc R . .
H91B H -0.0877 1.3192 -0.0675 0.070 Uiso 1 1 calc R . .
H91C H -0.1210 1.2130 -0.0376 0.070 Uiso 1 1 calc R . .
C92 C 0.1796(9) 0.3312(9) 0.4456(6) 0.0523(17) Uani 1 1 d U . .
H92A H 0.1088 0.3157 0.4591 0.078 Uiso 1 1 calc R . .
H92B H 0.2218 0.2775 0.4666 0.078 Uiso 1 1 calc R . .
H92C H 0.2066 0.3426 0.3914 0.078 Uiso 1 1 calc R . .
C93 C 0.1823(8) 0.4198(8) 0.4760(6) 0.0440(10) Uani 1 1 d U . .
H93A H 0.2549 0.4313 0.4650 0.053 Uiso 1 1 calc R . .
H93B H 0.1549 0.4067 0.5308 0.053 Uiso 1 1 calc R . .
C95 C -0.0214(7) 0.9882(8) 0.4032(5) 0.0387(10) Uani 1 1 d U . .
H95A H -0.0916 1.0097 0.4316 0.046 Uiso 1 1 calc R . .
H95B H 0.0229 0.9768 0.4372 0.046 Uiso 1 1 calc R . .
C96 C 0.3149(8) 1.2155(8) -0.4045(6) 0.0448(17) Uani 1 1 d U . .
H96A H 0.2765 1.1826 -0.4264 0.067 Uiso 1 1 calc R . .
H96B H 0.3794 1.2312 -0.4413 0.067 Uiso 1 1 calc R . .
H96C H 0.2740 1.2748 -0.3896 0.067 Uiso 1 1 calc R . .
S20A S 0.0053(3) 0.6628(5) 0.3070(3) 0.0302(6) Uani 0.605(8) 1 d PDU A 1
C94A C -0.0490(11) 0.6073(12) 0.2519(8) 0.0317(9) Uani 0.605(8) 1 d PDU A 1
H94A H -0.1077 0.6510 0.2404 0.038 Uiso 0.605(8) 1 calc PR A 1
H94B H 0.0031 0.5997 0.2042 0.038 Uiso 0.605(8) 1 calc PR A 1
C97A C -0.0842(13) 0.5132(11) 0.2877(8) 0.0334(14) Uani 0.605(8) 1 d PDU A 1
H97A H -0.0280 0.4706 0.3024 0.050 Uiso 0.605(8) 1 calc PR A 1
H97B H -0.1063 0.4853 0.2527 0.050 Uiso 0.605(8) 1 calc PR A 1
H97C H -0.1419 0.5211 0.3318 0.050 Uiso 0.605(8) 1 calc PR A 1
S20B S 0.0075(5) 0.6233(7) 0.3231(4) 0.0317(7) Uani 0.395(8) 1 d PDU A 2
C94B C -0.0364(14) 0.5383(17) 0.2817(13) 0.0317(9) Uani 0.395(8) 1 d PDU A 2
H94C H -0.0060 0.5477 0.2272 0.038 Uiso 0.395(8) 1 calc PR A 2
H94D H -0.0157 0.4715 0.3024 0.038 Uiso 0.395(8) 1 calc PR A 2
C97B C -0.1492(15) 0.5567(19) 0.2996(13) 0.0317(14) Uani 0.395(8) 1 d PDU A 2
H97D H -0.1790 0.5332 0.3524 0.048 Uiso 0.395(8) 1 calc PR A 2
H97E H -0.1742 0.5232 0.2694 0.048 Uiso 0.395(8) 1 calc PR A 2
H97F H -0.1692 0.6258 0.2891 0.048 Uiso 0.395(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C50 1.728(8) . ?
S1 C58 1.736(8) . ?
S2 C49 1.721(9) . ?
S2 C34 1.751(8) . ?
S3 C45 1.730(9) . ?
S3 C65 1.742(9) . ?
S4 C53 1.717(9) . ?
S4 C67 1.744(9) . ?
S5 C49 1.727(8) . ?
S5 C78 1.758(9) . ?
S6 C84 1.723(9) . ?
S6 C57 1.737(9) . ?
S7 C75 1.722(9) . ?
S7 C69 1.729(9) . ?
S8 C75 1.709(9) . ?
S8 C61 1.735(9) . ?
S9 C53 1.727(9) . ?
S9 C72 1.755(10) . ?
S10 C84 1.721(9) . ?
S10 C70 1.733(10) . ?
S11 C69 1.752(9) . ?
S11 C95 1.843(11) . ?
P12 F26 1.590(6) . ?
P12 F26 1.590(6) 2_565 ?
P12 F22 1.598(5) 2_565 ?
P12 F22 1.598(5) . ?
P12 F33 1.604(6) . ?
P12 F33 1.604(6) 2_565 ?
S13 C78 1.755(9) . ?
S13 C79 1.797(10) . ?
S14 C70 1.743(9) . ?
S14 C90 1.797(10) . ?
S15 C61 1.740(9) . ?
S15 C77 1.809(10) . ?
S16 C34 1.747(9) . ?
S16 C88 1.804(10) . ?
S17 C57 1.727(10) . ?
S17 C86 1.807(10) . ?
P18 F71 1.535(8) . ?
P18 F23 1.580(7) . ?
P18 F41 1.582(7) . ?
P18 F25 1.584(7) . ?
P18 F59 1.586(8) . ?
P18 F89 1.600(8) . ?
S19 C72 1.751(9) . ?
S19 C93 1.796(12) . ?
P21 F63 1.568(9) . ?
P21 F63 1.568(9) 2_666 ?
P21 F82 1.572(8) 2_666 ?
P21 F82 1.572(8) . ?
P21 F54 1.584(8) 2_666 ?
P21 F54 1.584(8) . ?
C24 C64 1.386(12) . ?
C24 C45 1.438(11) . ?
C24 C80 1.458(12) . ?
C27 C29 1.388(11) . ?
C27 C76 1.390(12) . ?
C28 C60 1.386(12) . ?
C28 C80 1.426(12) . ?
C28 C47 1.486(12) . ?
C29 C52 1.364(12) . ?
C30 C53 1.387(11) . ?
C30 C58 1.404(11) . ?
C30 C42 1.481(12) . ?
C31 C32 1.385(11) . ?
C31 C38 1.412(11) . ?
C31 C35 1.488(11) . ?
C32 C48 1.393(11) . ?
C34 C78 1.334(13) . ?
C35 C49 1.390(11) . ?
C35 C50 1.412(11) . ?
C36 C51 1.376(11) . ?
C36 C50 1.425(11) . ?
C36 C38 1.466(11) . ?
C37 C43 1.391(12) . ?
C37 C80 1.392(11) . ?
C38 C66 1.374(11) . ?
C39 C40 1.384(11) . ?
C39 C52 1.391(12) . ?
C40 C76 1.420(12) . ?
C40 C64 1.470(12) . ?
C42 C73 1.379(12) . ?
C42 C68 1.424(11) . ?
C43 C56 1.384(12) . ?
C44 C73 1.382(11) . ?
C44 C81 1.395(11) . ?
C45 C47 1.415(12) . ?
C46 C84 1.392(12) . ?
C46 C65 1.403(12) . ?
C46 C76 1.489(11) . ?
C47 C75 1.394(12) . ?
C48 C55 1.394(11) . ?
C51 C58 1.424(11) . ?
C51 C68 1.464(11) . ?
C55 C66 1.393(11) . ?
C56 C60 1.398(12) . ?
C57 C70 1.369(13) . ?
C61 C69 1.349(13) . ?
C62 C68 1.382(11) . ?
C62 C81 1.395(11) . ?
C64 C65 1.413(12) . ?
C67 C72 1.336(14) . ?
C67 S20B 1.643(11) . ?
C67 S20A 1.819(11) . ?
C74 C77 1.495(13) . ?
C79 C87 1.498(14) . ?
C83 C95 1.470(14) . ?
C85 C88 1.524(14) . ?
C86 C96 1.523(14) . ?
C90 C91 1.527(13) . ?
C92 C93 1.503(15) . ?
S20A C94A 1.809(13) . ?
C94A C97A 1.469(17) . ?
S20B C94B 1.833(17) . ?
C94B C97B 1.48(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 S1 C58 89.9(4) . . ?
C49 S2 C34 96.5(4) . . ?
C45 S3 C65 89.5(4) . . ?
C53 S4 C67 97.1(4) . . ?
C49 S5 C78 96.4(4) . . ?
C84 S6 C57 97.0(4) . . ?
C75 S7 C69 96.8(4) . . ?
C75 S8 C61 96.2(4) . . ?
C53 S9 C72 95.4(4) . . ?
C84 S10 C70 96.9(4) . . ?
C69 S11 C95 100.8(5) . . ?
F26 P12 F26 179.999(1) . 2_565 ?
F26 P12 F22 90.2(3) . 2_565 ?
F26 P12 F22 89.8(3) 2_565 2_565 ?
F26 P12 F22 89.8(3) . . ?
F26 P12 F22 90.2(3) 2_565 . ?
F22 P12 F22 180.000(1) 2_565 . ?
F26 P12 F33 89.8(3) . . ?
F26 P12 F33 90.2(3) 2_565 . ?
F22 P12 F33 89.9(3) 2_565 . ?
F22 P12 F33 90.1(3) . . ?
F26 P12 F33 90.2(3) . 2_565 ?
F26 P12 F33 89.8(3) 2_565 2_565 ?
F22 P12 F33 90.1(3) 2_565 2_565 ?
F22 P12 F33 89.9(3) . 2_565 ?
F33 P12 F33 180.0 . 2_565 ?
C78 S13 C79 102.7(4) . . ?
C70 S14 C90 101.9(5) . . ?
C61 S15 C77 101.8(4) . . ?
C34 S16 C88 102.7(4) . . ?
C57 S17 C86 102.8(4) . . ?
F71 P18 F23 90.1(4) . . ?
F71 P18 F41 92.5(4) . . ?
F23 P18 F41 88.3(4) . . ?
F71 P18 F25 90.4(4) . . ?
F23 P18 F25 179.3(4) . . ?
F41 P18 F25 91.2(4) . . ?
F71 P18 F59 89.7(4) . . ?
F23 P18 F59 92.0(4) . . ?
F41 P18 F59 177.8(5) . . ?
F25 P18 F59 88.4(4) . . ?
F71 P18 F89 178.5(5) . . ?
F23 P18 F89 90.5(4) . . ?
F41 P18 F89 88.9(4) . . ?
F25 P18 F89 89.0(4) . . ?
F59 P18 F89 88.9(4) . . ?
C72 S19 C93 103.2(5) . . ?
F63 P21 F63 179.998(3) . 2_666 ?
F63 P21 F82 87.0(5) . 2_666 ?
F63 P21 F82 93.0(5) 2_666 2_666 ?
F63 P21 F82 93.0(5) . . ?
F63 P21 F82 87.0(5) 2_666 . ?
F82 P21 F82 179.999(1) 2_666 . ?
F63 P21 F54 90.5(5) . 2_666 ?
F63 P21 F54 89.5(5) 2_666 2_666 ?
F82 P21 F54 90.2(4) 2_666 2_666 ?
F82 P21 F54 89.8(4) . 2_666 ?
F63 P21 F54 89.5(5) . . ?
F63 P21 F54 90.5(5) 2_666 . ?
F82 P21 F54 89.8(4) 2_666 . ?
F82 P21 F54 90.2(4) . . ?
F54 P21 F54 179.997(2) 2_666 . ?
C64 C24 C45 111.8(8) . . ?
C64 C24 C80 141.4(8) . . ?
C45 C24 C80 106.7(7) . . ?
C29 C27 C76 118.4(8) . . ?
C60 C28 C80 120.0(8) . . ?
C60 C28 C47 131.6(8) . . ?
C80 C28 C47 108.4(7) . . ?
C52 C29 C27 121.9(8) . . ?
C53 C30 C58 126.1(8) . . ?
C53 C30 C42 128.3(8) . . ?
C58 C30 C42 105.6(7) . . ?
C32 C31 C38 120.2(7) . . ?
C32 C31 C35 130.9(7) . . ?
C38 C31 C35 108.9(7) . . ?
C31 C32 C48 118.4(7) . . ?
C78 C34 S16 123.6(7) . . ?
C78 C34 S2 116.7(7) . . ?
S16 C34 S2 119.6(5) . . ?
C49 C35 C50 125.0(7) . . ?
C49 C35 C31 129.5(7) . . ?
C50 C35 C31 105.4(7) . . ?
C51 C36 C50 111.8(7) . . ?
C51 C36 C38 141.4(7) . . ?
C50 C36 C38 106.7(7) . . ?
C43 C37 C80 118.4(8) . . ?
C66 C38 C31 120.6(7) . . ?
C66 C38 C36 131.6(7) . . ?
C31 C38 C36 107.8(7) . . ?
C40 C39 C52 118.0(8) . . ?
C39 C40 C76 121.1(8) . . ?
C39 C40 C64 131.8(8) . . ?
C76 C40 C64 107.1(7) . . ?
C73 C42 C68 119.0(8) . . ?
C73 C42 C30 132.5(7) . . ?
C68 C42 C30 108.5(7) . . ?
C56 C43 C37 121.5(8) . . ?
C73 C44 C81 121.2(8) . . ?
C47 C45 C24 110.8(8) . . ?
C47 C45 S3 135.9(7) . . ?
C24 C45 S3 113.1(6) . . ?
C84 C46 C65 126.4(8) . . ?
C84 C46 C76 127.7(8) . . ?
C65 C46 C76 105.9(7) . . ?
C75 C47 C45 125.9(8) . . ?
C75 C47 C28 128.2(8) . . ?
C45 C47 C28 105.9(7) . . ?
C32 C48 C55 121.7(8) . . ?
C35 C49 S2 123.7(6) . . ?
C35 C49 S5 122.2(6) . . ?
S2 C49 S5 114.1(4) . . ?
C35 C50 C36 111.2(7) . . ?
C35 C50 S1 135.6(6) . . ?
C36 C50 S1 113.2(6) . . ?
C36 C51 C58 112.3(7) . . ?
C36 C51 C68 141.4(7) . . ?
C58 C51 C68 106.3(7) . . ?
C29 C52 C39 121.2(8) . . ?
C30 C53 S4 122.2(7) . . ?
C30 C53 S9 123.3(7) . . ?
S4 C53 S9 114.4(5) . . ?
C66 C55 C48 119.3(7) . . ?
C43 C56 C60 120.7(8) . . ?
C70 C57 S17 122.2(7) . . ?
C70 C57 S6 115.6(7) . . ?
S17 C57 S6 122.1(6) . . ?
C30 C58 C51 111.8(7) . . ?
C30 C58 S1 135.4(6) . . ?
C51 C58 S1 112.7(6) . . ?
C28 C60 C56 118.9(8) . . ?
C69 C61 S8 117.1(7) . . ?
C69 C61 S15 122.9(7) . . ?
S8 C61 S15 120.0(6) . . ?
C68 C62 C81 119.0(8) . . ?
C24 C64 C65 111.8(7) . . ?
C24 C64 C40 140.8(8) . . ?
C65 C64 C40 107.3(7) . . ?
C46 C65 C64 111.3(7) . . ?
C46 C65 S3 134.9(7) . . ?
C64 C65 S3 113.7(6) . . ?
C38 C66 C55 119.7(8) . . ?
C72 C67 S20B 116.8(7) . . ?
C72 C67 S4 115.3(7) . . ?
S20B C67 S4 127.7(7) . . ?
C72 C67 S20A 129.8(7) . . ?
S20B C67 S20A 18.7(3) . . ?
S4 C67 S20A 113.9(6) . . ?
C62 C68 C42 121.0(8) . . ?
C62 C68 C51 131.1(7) . . ?
C42 C68 C51 107.8(7) . . ?
C61 C69 S7 115.5(7) . . ?
C61 C69 S11 124.6(7) . . ?
S7 C69 S11 119.9(6) . . ?
C57 C70 S10 116.4(7) . . ?
C57 C70 S14 125.0(7) . . ?
S10 C70 S14 118.6(5) . . ?
C67 C72 S19 123.1(7) . . ?
C67 C72 S9 117.6(7) . . ?
S19 C72 S9 119.0(6) . . ?
C42 C73 C44 120.0(8) . . ?
C47 C75 S8 123.3(7) . . ?
C47 C75 S7 122.3(7) . . ?
S8 C75 S7 114.4(5) . . ?
C27 C76 C40 119.4(8) . . ?
C27 C76 C46 132.1(8) . . ?
C40 C76 C46 108.5(7) . . ?
C74 C77 S15 108.7(7) . . ?
C34 C78 S13 126.1(7) . . ?
C34 C78 S5 116.1(6) . . ?
S13 C78 S5 117.5(5) . . ?
C87 C79 S13 112.0(7) . . ?
C37 C80 C28 120.4(8) . . ?
C37 C80 C24 131.5(8) . . ?
C28 C80 C24 108.1(7) . . ?
C62 C81 C44 119.8(8) . . ?
C46 C84 S10 121.0(7) . . ?
C46 C84 S6 124.9(7) . . ?
S10 C84 S6 114.1(5) . . ?
C96 C86 S17 106.3(7) . . ?
C85 C88 S16 115.5(7) . . ?
C91 C90 S14 106.2(7) . . ?
C92 C93 S19 116.8(8) . . ?
C83 C95 S11 113.9(7) . . ?
C94A S20A C67 102.8(6) . . ?
C97A C94A S20A 114.5(11) . . ?
C67 S20B C94B 101.6(8) . . ?
C97B C94B S20B 107.2(14) . . ?

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
C76 C27 C29 C52 -0.4(13) . . . . ?
C38 C31 C32 C48 -0.2(12) . . . . ?
C35 C31 C32 C48 179.3(8) . . . . ?
C88 S16 C34 C78 -174.7(8) . . . . ?
C88 S16 C34 S2 9.1(7) . . . . ?
C49 S2 C34 C78 4.6(8) . . . . ?
C49 S2 C34 S16 -178.9(6) . . . . ?
C32 C31 C35 C49 1.9(15) . . . . ?
C38 C31 C35 C49 -178.7(8) . . . . ?
C32 C31 C35 C50 -178.8(8) . . . . ?
C38 C31 C35 C50 0.7(9) . . . . ?
C32 C31 C38 C66 -1.2(12) . . . . ?
C35 C31 C38 C66 179.2(7) . . . . ?
C32 C31 C38 C36 179.2(7) . . . . ?
C35 C31 C38 C36 -0.3(9) . . . . ?
C51 C36 C38 C66 1.1(18) . . . . ?
C50 C36 C38 C66 -179.7(9) . . . . ?
C51 C36 C38 C31 -179.4(10) . . . . ?
C50 C36 C38 C31 -0.2(9) . . . . ?
C52 C39 C40 C76 -0.4(13) . . . . ?
C52 C39 C40 C64 178.5(9) . . . . ?
C53 C30 C42 C73 0.4(16) . . . . ?
C58 C30 C42 C73 179.8(9) . . . . ?
C53 C30 C42 C68 -178.2(9) . . . . ?
C58 C30 C42 C68 1.2(9) . . . . ?
C80 C37 C43 C56 0.5(13) . . . . ?
C64 C24 C45 C47 -175.9(7) . . . . ?
C80 C24 C45 C47 1.5(10) . . . . ?
C64 C24 C45 S3 0.5(10) . . . . ?
C80 C24 C45 S3 177.8(6) . . . . ?
C65 S3 C45 C47 175.3(10) . . . . ?
C65 S3 C45 C24 0.2(7) . . . . ?
C24 C45 C47 C75 176.7(8) . . . . ?
S3 C45 C47 C75 1.6(16) . . . . ?
C24 C45 C47 C28 -2.1(10) . . . . ?
S3 C45 C47 C28 -177.2(8) . . . . ?
C60 C28 C47 C75 3.5(16) . . . . ?
C80 C28 C47 C75 -176.9(9) . . . . ?
C60 C28 C47 C45 -177.8(9) . . . . ?
C80 C28 C47 C45 1.9(10) . . . . ?
C31 C32 C48 C55 2.4(12) . . . . ?
C50 C35 C49 S2 178.5(7) . . . . ?
C31 C35 C49 S2 -2.2(13) . . . . ?
C50 C35 C49 S5 -0.7(12) . . . . ?
C31 C35 C49 S5 178.6(7) . . . . ?
C34 S2 C49 C35 175.2(8) . . . . ?
C34 S2 C49 S5 -5.5(6) . . . . ?
C78 S5 C49 C35 -176.1(7) . . . . ?
C78 S5 C49 S2 4.7(6) . . . . ?
C49 C35 C50 C36 178.6(8) . . . . ?
C31 C35 C50 C36 -0.8(9) . . . . ?
C49 C35 C50 S1 0.7(14) . . . . ?
C31 C35 C50 S1 -178.7(7) . . . . ?
C51 C36 C50 C35 -179.9(7) . . . . ?
C38 C36 C50 C35 0.6(9) . . . . ?
C51 C36 C50 S1 -1.5(9) . . . . ?
C38 C36 C50 S1 179.0(5) . . . . ?
C58 S1 C50 C35 179.9(9) . . . . ?
C58 S1 C50 C36 2.0(6) . . . . ?
C50 C36 C51 C58 -0.1(10) . . . . ?
C38 C36 C51 C58 179.1(10) . . . . ?
C50 C36 C51 C68 -179.1(10) . . . . ?
C38 C36 C51 C68 0(2) . . . . ?
C27 C29 C52 C39 0.8(13) . . . . ?
C40 C39 C52 C29 -0.4(13) . . . . ?
C58 C30 C53 S4 0.8(13) . . . . ?
C42 C30 C53 S4 -179.9(7) . . . . ?
C58 C30 C53 S9 -177.0(7) . . . . ?
C42 C30 C53 S9 2.3(13) . . . . ?
C67 S4 C53 C30 178.5(8) . . . . ?
C67 S4 C53 S9 -3.4(6) . . . . ?
C72 S9 C53 C30 -177.9(8) . . . . ?
C72 S9 C53 S4 4.1(6) . . . . ?
C32 C48 C55 C66 -3.3(12) . . . . ?
C37 C43 C56 C60 -1.6(13) . . . . ?
C86 S17 C57 C70 178.7(8) . . . . ?
C86 S17 C57 S6 -2.8(8) . . . . ?
C84 S6 C57 C70 -0.2(8) . . . . ?
C84 S6 C57 S17 -178.8(6) . . . . ?
C53 C30 C58 C51 177.9(8) . . . . ?
C42 C30 C58 C51 -1.6(10) . . . . ?
C53 C30 C58 S1 -1.6(15) . . . . ?
C42 C30 C58 S1 178.9(7) . . . . ?
C36 C51 C58 C30 -178.0(7) . . . . ?
C68 C51 C58 C30 1.4(10) . . . . ?
C36 C51 C58 S1 1.6(9) . . . . ?
C68 C51 C58 S1 -179.0(6) . . . . ?
C50 S1 C58 C30 177.4(9) . . . . ?
C50 S1 C58 C51 -2.1(6) . . . . ?
C80 C28 C60 C56 -0.9(13) . . . . ?
C47 C28 C60 C56 178.8(9) . . . . ?
C43 C56 C60 C28 1.8(13) . . . . ?
C75 S8 C61 C69 1.7(9) . . . . ?
C75 S8 C61 S15 -177.5(6) . . . . ?
C77 S15 C61 C69 178.8(9) . . . . ?
C77 S15 C61 S8 -2.1(8) . . . . ?
C45 C24 C64 C65 -1.1(11) . . . . ?
C80 C24 C64 C65 -177.1(11) . . . . ?
C45 C24 C64 C40 175.1(10) . . . . ?
C80 C24 C64 C40 -1(2) . . . . ?
C39 C40 C64 C24 3.5(19) . . . . ?
C76 C40 C64 C24 -177.5(11) . . . . ?
C39 C40 C64 C65 179.8(9) . . . . ?
C76 C40 C64 C65 -1.2(10) . . . . ?
C84 C46 C65 C64 178.9(8) . . . . ?
C76 C46 C65 C64 0.1(10) . . . . ?
C84 C46 C65 S3 -5.2(15) . . . . ?
C76 C46 C65 S3 176.0(7) . . . . ?
C24 C64 C65 C46 178.1(7) . . . . ?
C40 C64 C65 C46 0.6(10) . . . . ?
C24 C64 C65 S3 1.3(10) . . . . ?
C40 C64 C65 S3 -176.2(6) . . . . ?
C45 S3 C65 C46 -176.7(10) . . . . ?
C45 S3 C65 C64 -0.9(7) . . . . ?
C31 C38 C66 C55 0.3(12) . . . . ?
C36 C38 C66 C55 179.8(8) . . . . ?
C48 C55 C66 C38 1.9(12) . . . . ?
C53 S4 C67 C72 1.1(8) . . . . ?
C53 S4 C67 S20B -174.6(8) . . . . ?
C53 S4 C67 S20A 170.7(5) . . . . ?
C81 C62 C68 C42 0.4(12) . . . . ?
C81 C62 C68 C51 178.8(8) . . . . ?
C73 C42 C68 C62 -0.5(12) . . . . ?
C30 C42 C68 C62 178.3(8) . . . . ?
C73 C42 C68 C51 -179.2(7) . . . . ?
C30 C42 C68 C51 -0.4(9) . . . . ?
C36 C51 C68 C62 0.0(18) . . . . ?
C58 C51 C68 C62 -179.0(9) . . . . ?
C36 C51 C68 C42 178.5(10) . . . . ?
C58 C51 C68 C42 -0.5(9) . . . . ?
S8 C61 C69 S7 -1.7(11) . . . . ?
S15 C61 C69 S7 177.4(6) . . . . ?
S8 C61 C69 S11 179.4(6) . . . . ?
S15 C61 C69 S11 -1.4(14) . . . . ?
C75 S7 C69 C61 0.8(9) . . . . ?
C75 S7 C69 S11 179.7(6) . . . . ?
C95 S11 C69 C61 79.4(10) . . . . ?
C95 S11 C69 S7 -99.4(7) . . . . ?
S17 C57 C70 S10 179.5(5) . . . . ?
S6 C57 C70 S10 0.9(11) . . . . ?
S17 C57 C70 S14 0.3(13) . . . . ?
S6 C57 C70 S14 -178.3(6) . . . . ?
C84 S10 C70 C57 -1.2(9) . . . . ?
C84 S10 C70 S14 178.1(6) . . . . ?
C90 S14 C70 C57 -87.0(10) . . . . ?
C90 S14 C70 S10 93.8(7) . . . . ?
S20B C67 C72 S19 -9.0(12) . . . . ?
S4 C67 C72 S19 174.8(5) . . . . ?
S20A C67 C72 S19 7.1(14) . . . . ?
S20B C67 C72 S9 177.9(6) . . . . ?
S4 C67 C72 S9 1.7(11) . . . . ?
S20A C67 C72 S9 -166.0(6) . . . . ?
C93 S19 C72 C67 152.9(9) . . . . ?
C93 S19 C72 S9 -34.0(7) . . . . ?
C53 S9 C72 C67 -3.5(9) . . . . ?
C53 S9 C72 S19 -176.9(6) . . . . ?
C68 C42 C73 C44 0.5(12) . . . . ?
C30 C42 C73 C44 -178.0(8) . . . . ?
C81 C44 C73 C42 -0.3(13) . . . . ?
C45 C47 C75 S8 -177.5(7) . . . . ?
C28 C47 C75 S8 1.0(14) . . . . ?
C45 C47 C75 S7 3.5(14) . . . . ?
C28 C47 C75 S7 -178.0(7) . . . . ?
C61 S8 C75 C47 179.9(8) . . . . ?
C61 S8 C75 S7 -1.0(6) . . . . ?
C69 S7 C75 C47 179.4(8) . . . . ?
C69 S7 C75 S8 0.3(6) . . . . ?
C29 C27 C76 C40 -0.4(12) . . . . ?
C29 C27 C76 C46 -179.9(9) . . . . ?
C39 C40 C76 C27 0.8(13) . . . . ?
C64 C40 C76 C27 -178.3(8) . . . . ?
C39 C40 C76 C46 -179.6(8) . . . . ?
C64 C40 C76 C46 1.3(9) . . . . ?
C84 C46 C76 C27 -0.1(16) . . . . ?
C65 C46 C76 C27 178.6(9) . . . . ?
C84 C46 C76 C40 -179.6(9) . . . . ?
C65 C46 C76 C40 -0.9(10) . . . . ?
C61 S15 C77 C74 172.6(8) . . . . ?
S16 C34 C78 S13 -5.9(13) . . . . ?
S2 C34 C78 S13 170.4(5) . . . . ?
S16 C34 C78 S5 -178.4(5) . . . . ?
S2 C34 C78 S5 -2.1(10) . . . . ?
C79 S13 C78 C34 117.0(9) . . . . ?
C79 S13 C78 S5 -70.6(6) . . . . ?
C49 S5 C78 C34 -1.6(8) . . . . ?
C49 S5 C78 S13 -174.7(5) . . . . ?
C78 S13 C79 C87 -77.0(7) . . . . ?
C43 C37 C80 C28 0.5(13) . . . . ?
C43 C37 C80 C24 -178.3(9) . . . . ?
C60 C28 C80 C37 -0.3(13) . . . . ?
C47 C28 C80 C37 180.0(8) . . . . ?
C60 C28 C80 C24 178.7(8) . . . . ?
C47 C28 C80 C24 -1.0(10) . . . . ?
C64 C24 C80 C37 -5.3(19) . . . . ?
C45 C24 C80 C37 178.6(9) . . . . ?
C64 C24 C80 C28 175.8(11) . . . . ?
C45 C24 C80 C28 -0.3(10) . . . . ?
C68 C62 C81 C44 -0.2(12) . . . . ?
C73 C44 C81 C62 0.2(13) . . . . ?
C65 C46 C84 S10 -1.4(13) . . . . ?
C76 C46 C84 S10 177.1(7) . . . . ?
C65 C46 C84 S6 -178.3(7) . . . . ?
C76 C46 C84 S6 0.2(14) . . . . ?
C70 S10 C84 C46 -176.2(8) . . . . ?
C70 S10 C84 S6 1.0(6) . . . . ?
C57 S6 C84 C46 176.5(8) . . . . ?
C57 S6 C84 S10 -0.6(6) . . . . ?
C57 S17 C86 C96 -171.0(7) . . . . ?
C34 S16 C88 C85 75.4(7) . . . . ?
C70 S14 C90 C91 171.6(7) . . . . ?
C72 S19 C93 C92 -63.8(8) . . . . ?
C69 S11 C95 C83 74.8(8) . . . . ?
C72 C67 S20A C94A -124.6(10) . . . . ?
S20B C67 S20A C94A -73.7(11) . . . . ?
S4 C67 S20A C94A 67.6(7) . . . . ?
C67 S20A C94A C97A 77.3(12) . . . . ?
C72 C67 S20B C94B -106.2(12) . . . . ?
S4 C67 S20B C94B 69.5(12) . . . . ?
S20A C67 S20B C94B 115.7(14) . . . . ?
C67 S20B C94B C97B -177.8(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.178
