# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1028364'
_audit_update_record             
;
2014-10-09 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H42'
_chemical_formula_weight         714.90

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.491(3)
_cell_length_b                   10.5581(14)
_cell_length_c                   16.883(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.210(2)
_cell_angle_gamma                90.00
_cell_volume                     4133.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10315
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3640
_reflns_number_gt                2608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3640
_refine_ls_number_parameters     253
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06006(7) 0.08156(15) 0.21785(10) 0.0398(4) Uani 1 1 d . . .
C2 C 0.12465(7) 0.08837(15) 0.22911(10) 0.0398(4) Uani 1 1 d . . .
C3 C 0.15341(8) 0.10385(17) 0.30383(10) 0.0477(5) Uani 1 1 d . . .
H3 H 0.1306 0.1193 0.3430 0.057 Uiso 1 1 calc R . .
C4 C 0.21587(8) 0.09988(18) 0.33270(10) 0.0504(5) Uani 1 1 d . . .
C5 C 0.24943(9) 0.0003(2) 0.31408(13) 0.0621(6) Uani 1 1 d . . .
H5 H 0.2328 -0.0628 0.2795 0.075 Uiso 1 1 calc R . .
C6 C 0.30734(10) -0.0070(3) 0.34606(16) 0.0819(7) Uani 1 1 d . . .
H6 H 0.3291 -0.0752 0.3332 0.098 Uiso 1 1 calc R . .
C7 C 0.33251(12) 0.0844(3) 0.39594(18) 0.0980(9) Uani 1 1 d . . .
H7 H 0.3715 0.0792 0.4172 0.118 Uiso 1 1 calc R . .
C8 C 0.30042(13) 0.1840(4) 0.41478(18) 0.1081(11) Uani 1 1 d . . .
H8 H 0.3177 0.2472 0.4487 0.130 Uiso 1 1 calc R . .
C9 C 0.24223(11) 0.1922(3) 0.38390(14) 0.0799(7) Uani 1 1 d . . .
H9 H 0.2207 0.2603 0.3978 0.096 Uiso 1 1 calc R . .
C10 C 0.15130(7) 0.08373(15) 0.15541(10) 0.0402(4) Uani 1 1 d . . .
C11 C 0.20126(8) 0.1501(2) 0.14858(11) 0.0549(5) Uani 1 1 d . . .
H11 H 0.2191 0.1982 0.1917 0.066 Uiso 1 1 calc R . .
C12 C 0.22490(10) 0.1461(2) 0.07889(13) 0.0733(7) Uani 1 1 d . . .
H12 H 0.2587 0.1904 0.0757 0.088 Uiso 1 1 calc R . .
C13 C 0.19871(11) 0.0770(2) 0.01416(13) 0.0762(7) Uani 1 1 d . . .
H13 H 0.2148 0.0738 -0.0327 0.091 Uiso 1 1 calc R . .
C14 C 0.12525(8) 0.01678(18) 0.08885(11) 0.0535(5) Uani 1 1 d . . .
H14 H 0.0911 -0.0266 0.0911 0.064 Uiso 1 1 calc R . .
C15 C 0.14896(10) 0.0131(2) 0.01929(12) 0.0689(6) Uani 1 1 d . . .
H15 H 0.1309 -0.0332 -0.0245 0.083 Uiso 1 1 calc R . .
C16 C 0.03054(7) 0.18801(16) 0.16935(11) 0.0449(4) Uani 1 1 d . . .
C17 C 0.04747(9) 0.31135(18) 0.18647(14) 0.0608(6) Uani 1 1 d . . .
H17 H 0.0773 0.3275 0.2285 0.073 Uiso 1 1 calc R . .
C18 C 0.02082(12) 0.4119(2) 0.14213(16) 0.0763(7) Uani 1 1 d . . .
H18 H 0.0319 0.4947 0.1556 0.092 Uiso 1 1 calc R . .
C19 C -0.02215(11) 0.3885(2) 0.07813(16) 0.0786(7) Uani 1 1 d . . .
H19 H -0.0399 0.4555 0.0481 0.094 Uiso 1 1 calc R . .
C20 C -0.03869(11) 0.2671(2) 0.05881(15) 0.0745(7) Uani 1 1 d . . .
H20 H -0.0672 0.2512 0.0150 0.089 Uiso 1 1 calc R . .
C21 C -0.01283(8) 0.16752(19) 0.10473(12) 0.0580(5) Uani 1 1 d . . .
H21 H -0.0249 0.0851 0.0918 0.070 Uiso 1 1 calc R . .
C23 C 0.06122(7) -0.12430(16) 0.29366(10) 0.0443(4) Uani 1 1 d D . .
C24 C 0.10364(9) -0.19172(18) 0.26315(13) 0.0579(5) Uani 1 1 d . . .
H24 H 0.1152 -0.1659 0.2155 0.069 Uiso 1 1 calc R . .
C25 C 0.12884(10) -0.2972(2) 0.30320(16) 0.0744(7) Uani 1 1 d . . .
H25 H 0.1575 -0.3409 0.2825 0.089 Uiso 1 1 calc R . .
C26 C 0.11232(11) -0.3373(2) 0.37167(16) 0.0805(7) Uani 1 1 d . . .
H26 H 0.1294 -0.4085 0.3978 0.097 Uiso 1 1 calc R . .
C27 C 0.07029(10) -0.2732(2) 0.40291(15) 0.0735(7) Uani 1 1 d . . .
H27 H 0.0594 -0.2996 0.4509 0.088 Uiso 1 1 calc R . .
C28 C 0.04422(9) -0.16954(18) 0.36291(12) 0.0556(5) Uani 1 1 d . . .
H28 H 0.0144 -0.1290 0.3831 0.067 Uiso 1 1 calc R . .
C22 C 0.03213(7) -0.01064(15) 0.25164(10) 0.0397(4) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C22 1.350(2) . ?
C1 C16 1.494(2) . ?
C1 C2 1.500(2) . ?
C2 C3 1.342(2) . ?
C2 C10 1.480(2) . ?
C3 C4 1.471(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 C9 1.382(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.353(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C14 1.384(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C15 1.364(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 C21 1.385(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C28 1.380(2) . ?
C23 C24 1.389(3) . ?
C23 C22 1.502(2) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.345(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C22 C22 1.502(3) 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
C22 C1 C16 124.02(15) . . ?
C22 C1 C2 122.07(14) . . ?
C16 C1 C2 113.86(13) . . ?
C3 C2 C10 125.24(15) . . ?
C3 C2 C1 118.14(15) . . ?
C10 C2 C1 116.55(14) . . ?
C2 C3 C4 129.30(16) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C5 C4 C9 117.68(19) . . ?
C5 C4 C3 121.48(17) . . ?
C9 C4 C3 120.71(19) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.5(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C14 C10 C11 117.41(16) . . ?
C14 C10 C2 120.51(15) . . ?
C11 C10 C2 122.01(15) . . ?
C12 C11 C10 121.10(18) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C13 C12 119.40(19) . . ?
C15 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C10 121.29(18) . . ?
C15 C14 H14 119.4 . . ?
C10 C14 H14 119.4 . . ?
C13 C15 C14 120.49(19) . . ?
C13 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 117.62(17) . . ?
C17 C16 C1 120.17(17) . . ?
C21 C16 C1 122.17(16) . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.51(19) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C28 C23 C24 117.32(17) . . ?
C28 C23 C22 120.34(16) . . ?
C24 C23 C22 122.25(16) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 121.61(19) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C1 C22 C23 124.09(15) . . ?
C1 C22 C22 122.55(13) . 2 ?
C23 C22 C22 113.34(11) . 2 ?

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
C22 C1 C2 C3 -61.7(2) . . . . ?
C16 C1 C2 C3 115.91(17) . . . . ?
C22 C1 C2 C10 121.24(17) . . . . ?
C16 C1 C2 C10 -61.13(18) . . . . ?
C10 C2 C3 C4 -10.5(3) . . . . ?
C1 C2 C3 C4 172.72(17) . . . . ?
C2 C3 C4 C5 -50.7(3) . . . . ?
C2 C3 C4 C9 133.5(2) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 -175.4(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C5 C4 C9 C8 0.2(3) . . . . ?
C3 C4 C9 C8 176.1(2) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C3 C2 C10 C14 152.23(18) . . . . ?
C1 C2 C10 C14 -31.0(2) . . . . ?
C3 C2 C10 C11 -30.9(3) . . . . ?
C1 C2 C10 C11 145.93(17) . . . . ?
C14 C10 C11 C12 -2.0(3) . . . . ?
C2 C10 C11 C12 -178.97(18) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C15 0.4(4) . . . . ?
C11 C10 C14 C15 1.9(3) . . . . ?
C2 C10 C14 C15 178.94(17) . . . . ?
C12 C13 C15 C14 -0.5(4) . . . . ?
C10 C14 C15 C13 -0.7(3) . . . . ?
C22 C1 C16 C17 129.38(19) . . . . ?
C2 C1 C16 C17 -48.2(2) . . . . ?
C22 C1 C16 C21 -52.9(2) . . . . ?
C2 C1 C16 C21 129.57(18) . . . . ?
C21 C16 C17 C18 2.0(3) . . . . ?
C1 C16 C17 C18 179.82(19) . . . . ?
C16 C17 C18 C19 -2.1(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C17 C16 C21 C20 -0.3(3) . . . . ?
C1 C16 C21 C20 -178.09(19) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C28 C23 C24 C25 -2.3(3) . . . . ?
C22 C23 C24 C25 -179.06(19) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C23 -3.1(4) . . . . ?
C24 C23 C28 C27 3.5(3) . . . . ?
C22 C23 C28 C27 -179.70(19) . . . . ?
C16 C1 C22 C23 173.90(15) . . . . ?
C2 C1 C22 C23 -8.7(2) . . . . ?
C16 C1 C22 C22 -4.2(3) . . . 2 ?
C2 C1 C22 C22 173.17(16) . . . 2 ?
C28 C23 C22 C1 140.37(18) . . . . ?
C24 C23 C22 C1 -43.0(3) . . . . ?
C28 C23 C22 C22 -41.4(2) . . . 2 ?
C24 C23 C22 C22 135.2(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1028365'
_audit_update_record             
;
2014-10-09 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H80 O S'
_chemical_formula_weight         1017.44

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.3679(13)
_cell_length_b                   14.8455(14)
_cell_length_c                   16.0061(15)
_cell_angle_alpha                75.950(2)
_cell_angle_beta                 83.391(2)
_cell_angle_gamma                83.523(2)
_cell_volume                     3277.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9754
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16808
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       17
_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         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11464
_reflns_number_gt                6514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.2236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11464
_refine_ls_number_parameters     703
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.2973
_refine_ls_wR_factor_gt          0.2612
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.047
_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 0.3209(14) 0.3440(16) 0.7495(13) 0.98(2) Uani 1 1 d DU . .
O1 O 0.2565(6) 0.2742(6) 0.7638(7) 0.262(4) Uani 1 1 d DU . .
C1 C 0.4274(3) 1.2123(3) 0.2217(3) 0.0636(12) Uani 1 1 d . . .
H1 H 0.4464 1.1607 0.2641 0.076 Uiso 1 1 calc R . .
C2 C 0.3465(3) 1.2101(3) 0.1816(3) 0.0557(11) Uani 1 1 d . . .
C3 C 0.3203(4) 1.2876(3) 0.1175(3) 0.0677(12) Uani 1 1 d . . .
H3 H 0.2676 1.2871 0.0889 0.081 Uiso 1 1 calc R . .
C4 C 0.3709(4) 1.3653(3) 0.0952(3) 0.0794(15) Uani 1 1 d . . .
C5 C 0.4507(4) 1.3633(3) 0.1369(3) 0.0777(15) Uani 1 1 d . . .
H5 H 0.4861 1.4146 0.1215 0.093 Uiso 1 1 calc R . .
C6 C 0.4795(3) 1.2876(3) 0.2007(3) 0.0679(13) Uani 1 1 d . . .
C7 C 0.5633(4) 1.2892(4) 0.2481(4) 0.1010(19) Uani 1 1 d . . .
H7A H 0.5428 1.2926 0.3066 0.152 Uiso 1 1 calc R . .
H7B H 0.5966 1.3425 0.2199 0.152 Uiso 1 1 calc R . .
H7C H 0.6043 1.2334 0.2483 0.152 Uiso 1 1 calc R . .
C8 C 0.3384(6) 1.4512(4) 0.0279(5) 0.140(3) Uani 1 1 d . . .
H8A H 0.3079 1.4979 0.0565 0.209 Uiso 1 1 calc R . .
H8B H 0.2951 1.4345 -0.0060 0.209 Uiso 1 1 calc R . .
H8C H 0.3918 1.4752 -0.0091 0.209 Uiso 1 1 calc R . .
C9 C 0.2931(3) 1.1275(3) 0.2018(3) 0.0546(10) Uani 1 1 d . . .
H9 H 0.2697 1.1137 0.1549 0.066 Uiso 1 1 calc R . .
C10 C 0.2734(3) 1.0693(3) 0.2786(3) 0.0503(10) Uani 1 1 d . . .
C11 C 0.2917(3) 1.0848(3) 0.3637(3) 0.0539(10) Uani 1 1 d . . .
C12 C 0.3243(4) 1.0097(3) 0.4278(3) 0.0714(13) Uani 1 1 d . . .
H12 H 0.3329 0.9503 0.4171 0.086 Uiso 1 1 calc R . .
C13 C 0.3439(5) 1.0217(4) 0.5068(4) 0.0974(19) Uani 1 1 d . . .
C14 C 0.3289(5) 1.1095(5) 0.5227(4) 0.104(2) Uani 1 1 d . . .
H14 H 0.3423 1.1180 0.5756 0.125 Uiso 1 1 calc R . .
C15 C 0.2948(4) 1.1847(4) 0.4628(4) 0.0853(16) Uani 1 1 d . . .
C16 C 0.2755(3) 1.1718(3) 0.3826(3) 0.0668(12) Uani 1 1 d . . .
H16 H 0.2516 1.2224 0.3416 0.080 Uiso 1 1 calc R . .
C17 C 0.3815(8) 0.9378(5) 0.5734(5) 0.170(4) Uani 1 1 d . . .
H17A H 0.3476 0.9373 0.6288 0.255 Uiso 1 1 calc R . .
H17B H 0.4471 0.9417 0.5770 0.255 Uiso 1 1 calc R . .
H17C H 0.3734 0.8817 0.5564 0.255 Uiso 1 1 calc R . .
C18 C 0.2763(6) 1.2812(5) 0.4814(5) 0.134(3) Uani 1 1 d . . .
H18A H 0.2289 1.3170 0.4465 0.200 Uiso 1 1 calc R . .
H18B H 0.3333 1.3120 0.4681 0.200 Uiso 1 1 calc R . .
H18C H 0.2552 1.2754 0.5415 0.200 Uiso 1 1 calc R . .
C19 C 0.2285(3) 0.9818(3) 0.2836(2) 0.0459(9) Uani 1 1 d . . .
C20 C 0.1302(3) 0.9814(3) 0.3268(3) 0.0532(10) Uani 1 1 d . . .
C21 C 0.0685(3) 1.0611(3) 0.3048(3) 0.0685(13) Uani 1 1 d . . .
H21 H 0.0900 1.1132 0.2653 0.082 Uiso 1 1 calc R . .
C22 C -0.0243(4) 1.0642(4) 0.3404(4) 0.0856(17) Uani 1 1 d . . .
C23 C -0.0551(4) 0.9877(4) 0.3995(4) 0.0919(19) Uani 1 1 d . . .
H23 H -0.1173 0.9895 0.4232 0.110 Uiso 1 1 calc R . .
C24 C 0.0050(4) 0.9065(4) 0.4252(3) 0.0761(15) Uani 1 1 d . . .
C25 C 0.0973(3) 0.9049(3) 0.3878(3) 0.0600(11) Uani 1 1 d . . .
H25 H 0.1380 0.8516 0.4037 0.072 Uiso 1 1 calc R . .
C26 C -0.0912(4) 1.1514(5) 0.3146(6) 0.133(3) Uani 1 1 d . . .
H26A H -0.0633 1.1927 0.2645 0.200 Uiso 1 1 calc R . .
H26B H -0.1031 1.1822 0.3615 0.200 Uiso 1 1 calc R . .
H26C H -0.1494 1.1342 0.3015 0.200 Uiso 1 1 calc R . .
C27 C -0.0303(5) 0.8237(5) 0.4892(4) 0.112(2) Uani 1 1 d . . .
H27A H 0.0221 0.7818 0.5108 0.168 Uiso 1 1 calc R . .
H27B H -0.0682 0.7923 0.4616 0.168 Uiso 1 1 calc R . .
H27C H -0.0674 0.8436 0.5363 0.168 Uiso 1 1 calc R . .
C28 C 0.2717(3) 0.9118(3) 0.2487(2) 0.0453(9) Uani 1 1 d . . .
C29 C 0.3687(3) 0.9122(3) 0.2029(3) 0.0521(10) Uani 1 1 d . . .
C30 C 0.4438(3) 0.9478(3) 0.2280(3) 0.0626(11) Uani 1 1 d . . .
H30 H 0.4351 0.9713 0.2774 0.075 Uiso 1 1 calc R . .
C31 C 0.5307(3) 0.9491(4) 0.1816(4) 0.0848(16) Uani 1 1 d . . .
C32 C 0.5432(4) 0.9137(5) 0.1080(4) 0.0969(19) Uani 1 1 d . . .
H32 H 0.6011 0.9165 0.0753 0.116 Uiso 1 1 calc R . .
C33 C 0.4724(4) 0.8748(4) 0.0821(3) 0.0785(14) Uani 1 1 d . . .
C34 C 0.3862(3) 0.8737(3) 0.1304(3) 0.0594(11) Uani 1 1 d . . .
H34 H 0.3381 0.8464 0.1142 0.071 Uiso 1 1 calc R . .
C35 C 0.4878(5) 0.8336(5) 0.0038(4) 0.124(3) Uani 1 1 d . . .
H35A H 0.5305 0.8687 -0.0391 0.186 Uiso 1 1 calc R . .
H35B H 0.4288 0.8356 -0.0196 0.186 Uiso 1 1 calc R . .
H35C H 0.5138 0.7700 0.0202 0.186 Uiso 1 1 calc R . .
C36 C 0.6101(4) 0.9918(6) 0.2090(5) 0.138(3) Uani 1 1 d . . .
H36A H 0.6358 0.9494 0.2580 0.208 Uiso 1 1 calc R . .
H36B H 0.5862 1.0493 0.2244 0.208 Uiso 1 1 calc R . .
H36C H 0.6584 1.0037 0.1621 0.208 Uiso 1 1 calc R . .
C37 C 0.2257(3) 0.8250(2) 0.2514(2) 0.0463(9) Uani 1 1 d . . .
C38 C 0.2780(3) 0.7389(3) 0.3014(3) 0.0536(10) Uani 1 1 d . . .
C39 C 0.3116(3) 0.7395(3) 0.3790(3) 0.0640(12) Uani 1 1 d . . .
H39 H 0.3012 0.7939 0.3991 0.077 Uiso 1 1 calc R . .
C40 C 0.2970(3) 0.6571(3) 0.2715(3) 0.0637(12) Uani 1 1 d . . .
H40 H 0.2768 0.6552 0.2189 0.076 Uiso 1 1 calc R . .
C41 C 0.3451(4) 0.5792(3) 0.3186(4) 0.0796(15) Uani 1 1 d . . .
C42 C 0.3752(4) 0.5827(4) 0.3965(4) 0.0857(16) Uani 1 1 d . . .
H42 H 0.4067 0.5298 0.4289 0.103 Uiso 1 1 calc R . .
C43 C 0.3599(4) 0.6626(4) 0.4277(3) 0.0762(14) Uani 1 1 d . . .
C44 C 0.3946(6) 0.6666(5) 0.5134(4) 0.125(3) Uani 1 1 d . . .
H44A H 0.4524 0.6960 0.5022 0.187 Uiso 1 1 calc R . .
H44B H 0.4050 0.6045 0.5482 0.187 Uiso 1 1 calc R . .
H44C H 0.3482 0.7019 0.5435 0.187 Uiso 1 1 calc R . .
C45 C 0.3641(6) 0.4917(4) 0.2841(5) 0.135(3) Uani 1 1 d . . .
H45A H 0.4242 0.4610 0.2997 0.203 Uiso 1 1 calc R . .
H45B H 0.3641 0.5080 0.2223 0.203 Uiso 1 1 calc R . .
H45C H 0.3159 0.4505 0.3087 0.203 Uiso 1 1 calc R . .
C46 C 0.1491(3) 0.8252(3) 0.2101(2) 0.0473(9) Uani 1 1 d . . .
C47 C 0.1016(3) 0.9125(3) 0.1576(3) 0.0492(9) Uani 1 1 d . . .
C48 C 0.0047(3) 0.9294(3) 0.1713(3) 0.0613(11) Uani 1 1 d . . .
H48 H -0.0295 0.8851 0.2102 0.074 Uiso 1 1 calc R . .
C49 C -0.0426(3) 1.0121(3) 0.1275(4) 0.0710(13) Uani 1 1 d . . .
C50 C 0.0091(4) 1.0769(3) 0.0691(4) 0.0759(14) Uani 1 1 d . . .
H50 H -0.0215 1.1324 0.0403 0.091 Uiso 1 1 calc R . .
C51 C 0.1058(3) 1.0608(3) 0.0528(3) 0.0641(12) Uani 1 1 d . . .
C52 C 0.1502(3) 0.9786(3) 0.0974(3) 0.0537(10) Uani 1 1 d . . .
H52 H 0.2149 0.9673 0.0866 0.064 Uiso 1 1 calc R . .
C53 C 0.1602(4) 1.1317(4) -0.0114(4) 0.0900(17) Uani 1 1 d . . .
H53A H 0.1612 1.1858 0.0113 0.135 Uiso 1 1 calc R . .
H53B H 0.1308 1.1492 -0.0645 0.135 Uiso 1 1 calc R . .
H53C H 0.2234 1.1056 -0.0219 0.135 Uiso 1 1 calc R . .
C54 C -0.1483(4) 1.0300(4) 0.1448(5) 0.107(2) Uani 1 1 d . . .
H54A H -0.1640 1.0943 0.1457 0.161 Uiso 1 1 calc R . .
H54B H -0.1690 0.9913 0.1996 0.161 Uiso 1 1 calc R . .
H54C H -0.1789 1.0156 0.0999 0.161 Uiso 1 1 calc R . .
C55 C 0.1018(3) 0.7388(3) 0.2171(3) 0.0514(10) Uani 1 1 d . . .
C56 C 0.0709(3) 0.6900(3) 0.2954(3) 0.0604(11) Uani 1 1 d . . .
H56 H 0.0728 0.7180 0.3411 0.072 Uiso 1 1 calc R . .
C57 C 0.0339(3) 0.5969(3) 0.3183(3) 0.0619(11) Uani 1 1 d . . .
C58 C 0.0749(4) 0.5261(3) 0.2794(3) 0.0695(13) Uani 1 1 d . . .
H58 H 0.1264 0.5374 0.2386 0.083 Uiso 1 1 calc R . .
C59 C 0.0407(4) 0.4393(3) 0.3001(4) 0.0801(15) Uani 1 1 d . . .
C60 C 0.0854(6) 0.3649(4) 0.2543(5) 0.125(3) Uani 1 1 d . . .
H60A H 0.0881 0.3054 0.2947 0.187 Uiso 1 1 calc R . .
H60B H 0.1479 0.3792 0.2305 0.187 Uiso 1 1 calc R . .
H60C H 0.0485 0.3630 0.2085 0.187 Uiso 1 1 calc R . .
C61 C -0.0347(4) 0.4241(4) 0.3622(4) 0.0920(18) Uani 1 1 d . . .
H61 H -0.0589 0.3663 0.3760 0.110 Uiso 1 1 calc R . .
C62 C -0.0756(4) 0.4918(4) 0.4048(4) 0.0838(16) Uani 1 1 d . . .
C63 C -0.0392(4) 0.5776(3) 0.3824(3) 0.0730(14) Uani 1 1 d . . .
H63 H -0.0643 0.6235 0.4112 0.088 Uiso 1 1 calc R . .
C64 C -0.1564(5) 0.4728(5) 0.4737(5) 0.122(2) Uani 1 1 d . . .
H64A H -0.1440 0.4933 0.5234 0.183 Uiso 1 1 calc R . .
H64B H -0.1636 0.4072 0.4897 0.183 Uiso 1 1 calc R . .
H64C H -0.2132 0.5059 0.4517 0.183 Uiso 1 1 calc R . .
C65 C 0.0928(3) 0.7128(3) 0.1343(3) 0.0553(11) Uani 1 1 d . . .
C66 C 0.0116(4) 0.6775(3) 0.1196(3) 0.0669(12) Uani 1 1 d . . .
H66 H -0.0396 0.6732 0.1611 0.080 Uiso 1 1 calc R . .
C67 C 0.0059(4) 0.6488(3) 0.0439(4) 0.0815(16) Uani 1 1 d . . .
C68 C 0.0819(5) 0.6575(4) -0.0177(4) 0.0884(17) Uani 1 1 d . . .
H68 H 0.0787 0.6376 -0.0681 0.106 Uiso 1 1 calc R . .
C69 C 0.1621(5) 0.6943(3) -0.0073(3) 0.0809(16) Uani 1 1 d . . .
C70 C 0.1671(4) 0.7222(3) 0.0698(3) 0.0632(12) Uani 1 1 d . . .
H70 H 0.2209 0.7473 0.0778 0.076 Uiso 1 1 calc R . .
C71 C 0.2456(5) 0.7045(4) -0.0757(4) 0.111(2) Uani 1 1 d . . .
H71A H 0.3022 0.6783 -0.0492 0.166 Uiso 1 1 calc R . .
H71B H 0.2506 0.7694 -0.1021 0.166 Uiso 1 1 calc R . .
H71C H 0.2366 0.6724 -0.1191 0.166 Uiso 1 1 calc R . .
C72 C -0.0822(5) 0.6076(5) 0.0322(6) 0.129(3) Uani 1 1 d . . .
H72A H -0.1170 0.6514 -0.0100 0.194 Uiso 1 1 calc R . .
H72B H -0.1203 0.5942 0.0863 0.194 Uiso 1 1 calc R . .
H72C H -0.0650 0.5511 0.0129 0.194 Uiso 1 1 calc R . .
C76 C 0.4000(7) 0.3369(11) 0.6688(6) 0.268(8) Uani 1 1 d D . .
H76A H 0.4609 0.3202 0.6901 0.402 Uiso 1 1 calc R . .
H76B H 0.4000 0.3960 0.6278 0.402 Uiso 1 1 calc R . .
H76C H 0.3855 0.2901 0.6412 0.402 Uiso 1 1 calc R . .
C77 C 0.3797(16) 0.3655(16) 0.8263(12) 0.48(2) Uani 1 1 d D . .
H77A H 0.3381 0.3644 0.8779 0.716 Uiso 1 1 calc R . .
H77B H 0.4034 0.4257 0.8064 0.716 Uiso 1 1 calc R . .
H77C H 0.4312 0.3186 0.8386 0.716 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.427(16) . ?
S1 C76 1.634(17) . ?
S1 C77 1.678(16) . ?
C1 C6 1.369(6) . ?
C1 C2 1.397(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(6) . ?
C2 C9 1.470(5) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(8) . ?
C4 C8 1.522(8) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.501(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.341(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.492(6) . ?
C10 C19 1.495(5) . ?
C11 C16 1.386(6) . ?
C11 C12 1.397(6) . ?
C12 C13 1.384(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(8) . ?
C13 C17 1.520(9) . ?
C14 C15 1.367(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(7) . ?
C15 C18 1.522(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C28 1.355(5) . ?
C19 C20 1.499(5) . ?
C20 C21 1.393(6) . ?
C20 C25 1.393(6) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(8) . ?
C22 C26 1.523(8) . ?
C23 C24 1.405(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(6) . ?
C24 C27 1.492(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.499(5) . ?
C28 C37 1.502(5) . ?
C29 C30 1.390(6) . ?
C29 C34 1.400(6) . ?
C30 C31 1.377(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(8) . ?
C31 C36 1.520(8) . ?
C32 C33 1.373(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(6) . ?
C33 C35 1.508(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C46 1.347(5) . ?
C37 C38 1.505(5) . ?
C38 C39 1.387(6) . ?
C38 C40 1.397(6) . ?
C39 C43 1.380(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.380(8) . ?
C41 C45 1.517(7) . ?
C42 C43 1.381(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.529(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C55 1.493(5) . ?
C46 C47 1.502(5) . ?
C47 C52 1.386(5) . ?
C47 C48 1.388(6) . ?
C48 C49 1.401(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.385(7) . ?
C49 C54 1.518(7) . ?
C50 C51 1.388(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.382(6) . ?
C51 C53 1.501(7) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.341(6) . ?
C55 C65 1.491(6) . ?
C56 C57 1.483(6) . ?
C56 H56 0.9300 . ?
C57 C63 1.384(6) . ?
C57 C58 1.390(6) . ?
C58 C59 1.383(6) . ?
C58 H58 0.9300 . ?
C59 C61 1.383(8) . ?
C59 C60 1.515(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.389(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.382(7) . ?
C62 C64 1.506(8) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.391(6) . ?
C65 C66 1.396(6) . ?
C66 C67 1.392(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.380(8) . ?
C67 C72 1.515(8) . ?
C68 C69 1.373(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.405(7) . ?
C69 C71 1.523(8) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C76 112.0(13) . . ?
O1 S1 C77 125(2) . . ?
C76 S1 C77 105.4(13) . . ?
C6 C1 C2 122.3(5) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C9 120.2(4) . . ?
C1 C2 C9 122.0(4) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C8 120.7(6) . . ?
C5 C4 C8 121.1(5) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 C7 120.7(5) . . ?
C5 C6 C7 121.1(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 128.8(4) . . ?
C10 C9 H9 115.6 . . ?
C2 C9 H9 115.6 . . ?
C9 C10 C11 124.9(4) . . ?
C9 C10 C19 120.2(4) . . ?
C11 C10 C19 114.9(3) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 C10 122.0(4) . . ?
C12 C11 C10 119.8(4) . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 C17 122.0(6) . . ?
C12 C13 C17 119.2(6) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 C18 121.6(6) . . ?
C16 C15 C18 119.5(6) . . ?
C11 C16 C15 120.8(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C19 C10 122.7(3) . . ?
C28 C19 C20 123.6(3) . . ?
C10 C19 C20 113.7(3) . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 C19 118.5(4) . . ?
C25 C20 C19 123.1(4) . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 C26 120.2(5) . . ?
C21 C22 C26 120.7(6) . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 C27 121.2(5) . . ?
C23 C24 C27 120.7(5) . . ?
C24 C25 C20 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C29 124.4(3) . . ?
C19 C28 C37 122.9(3) . . ?
C29 C28 C37 112.8(3) . . ?
C30 C29 C34 117.1(4) . . ?
C30 C29 C28 124.4(4) . . ?
C34 C29 C28 118.5(4) . . ?
C31 C30 C29 121.8(5) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 118.7(5) . . ?
C30 C31 C36 120.3(5) . . ?
C32 C31 C36 120.9(5) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 118.0(5) . . ?
C32 C33 C35 121.4(5) . . ?
C34 C33 C35 120.5(5) . . ?
C33 C34 C29 122.3(5) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C37 C28 123.1(3) . . ?
C46 C37 C38 124.7(3) . . ?
C28 C37 C38 112.1(3) . . ?
C39 C38 C40 117.5(4) . . ?
C39 C38 C37 120.0(4) . . ?
C40 C38 C37 122.4(4) . . ?
C43 C39 C38 122.5(4) . . ?
C43 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 C38 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C38 C40 H40 119.4 . . ?
C40 C41 C42 119.1(5) . . ?
C40 C41 C45 119.7(5) . . ?
C42 C41 C45 121.3(5) . . ?
C41 C42 C43 121.7(5) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C39 C43 C42 117.9(5) . . ?
C39 C43 C44 120.5(5) . . ?
C42 C43 C44 121.6(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C46 C55 122.2(4) . . ?
C37 C46 C47 123.0(3) . . ?
C55 C46 C47 114.8(3) . . ?
C52 C47 C48 118.1(4) . . ?
C52 C47 C46 123.0(4) . . ?
C48 C47 C46 118.8(4) . . ?
C47 C48 C49 121.1(4) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 118.7(4) . . ?
C50 C49 C54 121.0(5) . . ?
C48 C49 C54 120.2(5) . . ?
C49 C50 C51 121.2(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 118.5(4) . . ?
C52 C51 C53 121.2(4) . . ?
C50 C51 C53 120.3(4) . . ?
C51 C52 C47 122.3(4) . . ?
C51 C52 H52 118.9 . . ?
C47 C52 H52 118.9 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C65 124.4(4) . . ?
C56 C55 C46 119.3(4) . . ?
C65 C55 C46 116.4(3) . . ?
C55 C56 C57 128.2(4) . . ?
C55 C56 H56 115.9 . . ?
C57 C56 H56 115.9 . . ?
C63 C57 C58 118.7(4) . . ?
C63 C57 C56 120.3(4) . . ?
C58 C57 C56 120.9(4) . . ?
C59 C58 C57 121.3(5) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C61 117.9(5) . . ?
C58 C59 C60 119.8(5) . . ?
C61 C59 C60 122.3(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 C62 122.6(5) . . ?
C59 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C63 C62 C61 117.6(5) . . ?
C63 C62 C64 120.8(6) . . ?
C61 C62 C64 121.5(5) . . ?
C62 C63 C57 121.7(5) . . ?
C62 C63 H63 119.2 . . ?
C57 C63 H63 119.2 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 118.4(4) . . ?
C70 C65 C55 119.8(4) . . ?
C66 C65 C55 121.8(4) . . ?
C67 C66 C65 121.3(5) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C68 C67 C66 118.5(5) . . ?
C68 C67 C72 122.0(6) . . ?
C66 C67 C72 119.4(6) . . ?
C69 C68 C67 122.3(5) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C68 C69 C70 118.4(5) . . ?
C68 C69 C71 122.3(6) . . ?
C70 C69 C71 119.3(6) . . ?
C65 C70 C69 121.0(5) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
S1 C76 H76A 109.5 . . ?
S1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
S1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
S1 C77 H77A 109.5 . . ?
S1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
S1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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
C6 C1 C2 C3 0.9(7) . . . . ?
C6 C1 C2 C9 177.4(4) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C9 C2 C3 C4 -178.1(4) . . . . ?
C2 C3 C4 C5 1.8(8) . . . . ?
C2 C3 C4 C8 -177.0(6) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C8 C4 C5 C6 177.3(6) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C2 C1 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C4 C5 C6 C7 -176.8(5) . . . . ?
C3 C2 C9 C10 -144.5(5) . . . . ?
C1 C2 C9 C10 39.1(7) . . . . ?
C2 C9 C10 C11 9.0(7) . . . . ?
C2 C9 C10 C19 -172.0(4) . . . . ?
C9 C10 C11 C16 40.5(6) . . . . ?
C19 C10 C11 C16 -138.6(4) . . . . ?
C9 C10 C11 C12 -141.0(5) . . . . ?
C19 C10 C11 C12 40.0(5) . . . . ?
C16 C11 C12 C13 -2.8(7) . . . . ?
C10 C11 C12 C13 178.6(5) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C11 C12 C13 C17 -178.5(7) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C17 C13 C14 C15 -179.8(7) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C13 C14 C15 C18 178.6(7) . . . . ?
C12 C11 C16 C15 2.4(7) . . . . ?
C10 C11 C16 C15 -179.0(4) . . . . ?
C14 C15 C16 C11 -0.8(8) . . . . ?
C18 C15 C16 C11 180.0(5) . . . . ?
C9 C10 C19 C28 64.4(6) . . . . ?
C11 C10 C19 C28 -116.5(4) . . . . ?
C9 C10 C19 C20 -112.8(4) . . . . ?
C11 C10 C19 C20 66.3(5) . . . . ?
C28 C19 C20 C21 -132.6(4) . . . . ?
C10 C19 C20 C21 44.5(5) . . . . ?
C28 C19 C20 C25 47.0(6) . . . . ?
C10 C19 C20 C25 -135.8(4) . . . . ?
C25 C20 C21 C22 -1.7(7) . . . . ?
C19 C20 C21 C22 178.0(4) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C20 C21 C22 C26 -179.1(5) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C26 C22 C23 C24 -179.5(6) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C22 C23 C24 C27 -179.5(6) . . . . ?
C23 C24 C25 C20 0.5(7) . . . . ?
C27 C24 C25 C20 178.8(5) . . . . ?
C21 C20 C25 C24 0.9(7) . . . . ?
C19 C20 C25 C24 -178.7(4) . . . . ?
C10 C19 C28 C29 1.1(6) . . . . ?
C20 C19 C28 C29 178.0(4) . . . . ?
C10 C19 C28 C37 -178.2(4) . . . . ?
C20 C19 C28 C37 -1.3(6) . . . . ?
C19 C28 C29 C30 38.2(6) . . . . ?
C37 C28 C29 C30 -142.4(4) . . . . ?
C19 C28 C29 C34 -142.4(4) . . . . ?
C37 C28 C29 C34 36.9(5) . . . . ?
C34 C29 C30 C31 2.8(7) . . . . ?
C28 C29 C30 C31 -177.8(4) . . . . ?
C29 C30 C31 C32 -0.1(8) . . . . ?
C29 C30 C31 C36 177.7(6) . . . . ?
C30 C31 C32 C33 -2.3(10) . . . . ?
C36 C31 C32 C33 180.0(6) . . . . ?
C31 C32 C33 C34 1.7(9) . . . . ?
C31 C32 C33 C35 -177.8(6) . . . . ?
C32 C33 C34 C29 1.3(8) . . . . ?
C35 C33 C34 C29 -179.2(5) . . . . ?
C30 C29 C34 C33 -3.5(7) . . . . ?
C28 C29 C34 C33 177.2(4) . . . . ?
C19 C28 C37 C46 65.2(5) . . . . ?
C29 C28 C37 C46 -114.2(4) . . . . ?
C19 C28 C37 C38 -117.6(4) . . . . ?
C29 C28 C37 C38 63.0(4) . . . . ?
C46 C37 C38 C39 -139.9(4) . . . . ?
C28 C37 C38 C39 43.0(5) . . . . ?
C46 C37 C38 C40 41.9(6) . . . . ?
C28 C37 C38 C40 -135.2(4) . . . . ?
C40 C38 C39 C43 -1.8(7) . . . . ?
C37 C38 C39 C43 179.9(4) . . . . ?
C39 C38 C40 C41 1.7(7) . . . . ?
C37 C38 C40 C41 179.9(4) . . . . ?
C38 C40 C41 C42 -0.2(8) . . . . ?
C38 C40 C41 C45 179.8(5) . . . . ?
C40 C41 C42 C43 -1.2(9) . . . . ?
C45 C41 C42 C43 178.8(6) . . . . ?
C38 C39 C43 C42 0.5(8) . . . . ?
C38 C39 C43 C44 -179.4(5) . . . . ?
C41 C42 C43 C39 1.1(8) . . . . ?
C41 C42 C43 C44 -179.1(6) . . . . ?
C28 C37 C46 C55 -176.9(3) . . . . ?
C38 C37 C46 C55 6.2(6) . . . . ?
C28 C37 C46 C47 -0.4(6) . . . . ?
C38 C37 C46 C47 -177.3(4) . . . . ?
C37 C46 C47 C52 47.2(6) . . . . ?
C55 C46 C47 C52 -136.0(4) . . . . ?
C37 C46 C47 C48 -131.2(4) . . . . ?
C55 C46 C47 C48 45.6(5) . . . . ?
C52 C47 C48 C49 -1.9(6) . . . . ?
C46 C47 C48 C49 176.6(4) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
C47 C48 C49 C54 -178.7(5) . . . . ?
C48 C49 C50 C51 0.9(8) . . . . ?
C54 C49 C50 C51 -179.7(5) . . . . ?
C49 C50 C51 C52 -1.1(8) . . . . ?
C49 C50 C51 C53 179.4(5) . . . . ?
C50 C51 C52 C47 -0.2(7) . . . . ?
C53 C51 C52 C47 179.3(4) . . . . ?
C48 C47 C52 C51 1.6(6) . . . . ?
C46 C47 C52 C51 -176.7(4) . . . . ?
C37 C46 C55 C56 56.8(6) . . . . ?
C47 C46 C55 C56 -120.0(4) . . . . ?
C37 C46 C55 C65 -123.0(4) . . . . ?
C47 C46 C55 C65 60.2(5) . . . . ?
C65 C55 C56 C57 8.6(8) . . . . ?
C46 C55 C56 C57 -171.2(4) . . . . ?
C55 C56 C57 C63 -143.5(5) . . . . ?
C55 C56 C57 C58 40.1(8) . . . . ?
C63 C57 C58 C59 3.7(8) . . . . ?
C56 C57 C58 C59 -179.8(5) . . . . ?
C57 C58 C59 C61 -1.3(8) . . . . ?
C57 C58 C59 C60 178.1(6) . . . . ?
C58 C59 C61 C62 -1.0(9) . . . . ?
C60 C59 C61 C62 179.6(6) . . . . ?
C59 C61 C62 C63 0.8(9) . . . . ?
C59 C61 C62 C64 -178.7(6) . . . . ?
C61 C62 C63 C57 1.7(9) . . . . ?
C64 C62 C63 C57 -178.8(6) . . . . ?
C58 C57 C63 C62 -3.9(8) . . . . ?
C56 C57 C63 C62 179.5(5) . . . . ?
C56 C55 C65 C70 -139.1(5) . . . . ?
C46 C55 C65 C70 40.7(5) . . . . ?
C56 C55 C65 C66 39.9(6) . . . . ?
C46 C55 C65 C66 -140.3(4) . . . . ?
C70 C65 C66 C67 2.5(6) . . . . ?
C55 C65 C66 C67 -176.5(4) . . . . ?
C65 C66 C67 C68 -1.2(7) . . . . ?
C65 C66 C67 C72 177.7(5) . . . . ?
C66 C67 C68 C69 -0.8(8) . . . . ?
C72 C67 C68 C69 -179.6(5) . . . . ?
C67 C68 C69 C70 1.4(8) . . . . ?
C67 C68 C69 C71 -179.5(5) . . . . ?
C66 C65 C70 C69 -1.9(6) . . . . ?
C55 C65 C70 C69 177.1(4) . . . . ?
C68 C69 C70 C65 0.0(7) . . . . ?
C71 C69 C70 C65 -179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073
