# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_08mz032_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1ppxcn
_database_code_depnum_ccdc_archive 'CCDC 1570192'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H74 O4 S4'
_chemical_formula_weight         1155.57

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'

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

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

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

_cell_length_a                   8.960(2)
_cell_length_b                   11.752(3)
_cell_length_c                   15.156(4)
_cell_angle_alpha                90.717(4)
_cell_angle_beta                 103.972(3)
_cell_angle_gamma                92.265(4)
_cell_volume                     1547.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4965
_cell_measurement_theta_min      2.195
_cell_measurement_theta_max      31.6645

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15825
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7591
_reflns_number_gt                6125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'SAINT V7.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V7.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2017), 
SHELXLE Rev853 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.5797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7591
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.42303(16) 0.51652(13) 1.01051(10) 0.0174(3) Uani 1 1 d . . . . .
C2 C -0.28816(17) 0.54506(12) 1.02874(10) 0.0173(3) Uani 1 1 d . . . . .
C3 C -0.13153(16) 0.58663(12) 1.04768(10) 0.0152(3) Uani 1 1 d . . . . .
C4 C -0.07924(16) 0.64977(12) 0.98103(10) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.07262(16) 0.69450(12) 1.00040(10) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.107807 0.737123 0.955952 0.019 Uiso 1 1 calc R U . . .
C6 C 0.17210(16) 0.67678(12) 1.08441(10) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.12339(16) 0.61163(12) 1.14898(10) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.192871 0.599067 1.205800 0.019 Uiso 1 1 calc R U . . .
C8 C -0.02688(16) 0.56441(12) 1.13110(10) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.33612(17) 0.72211(13) 1.10771(10) 0.0184(3) Uani 1 1 d . . . . .
C10 C -0.07069(16) 0.48658(13) 1.19343(10) 0.0182(3) Uani 1 1 d . . . . .
C11 C -0.09957(17) 0.41109(13) 1.23986(10) 0.0197(3) Uani 1 1 d . . . . .
C12 C -0.14391(18) 0.31582(13) 1.28739(11) 0.0206(3) Uani 1 1 d . . . . .
C13 C -0.26535(19) 0.24280(14) 1.24171(11) 0.0260(4) Uani 1 1 d . . . . .
H13 H -0.313254 0.255669 1.179770 0.031 Uiso 1 1 calc R U . . .
C14 C -0.31721(19) 0.15180(15) 1.28522(11) 0.0265(4) Uani 1 1 d . . . . .
H14 H -0.400321 0.103205 1.253039 0.032 Uiso 1 1 calc R U . . .
C15 C -0.24819(18) 0.13129(14) 1.37575(11) 0.0229(3) Uani 1 1 d . . . . .
C16 C -0.12352(19) 0.20210(15) 1.42110(11) 0.0258(4) Uani 1 1 d . . . . .
H16 H -0.073693 0.187637 1.482455 0.031 Uiso 1 1 calc R U . . .
C17 C -0.07169(18) 0.29323(14) 1.37758(11) 0.0238(3) Uani 1 1 d . . . . .
H17 H 0.013311 0.340527 1.409234 0.029 Uiso 1 1 calc R U . . .
C18 C -0.4856(2) -0.03426(15) 1.36347(13) 0.0305(4) Uani 1 1 d . . . . .
H18A H -0.553441 0.028050 1.341507 0.046 Uiso 1 1 calc R U . . .
H18B H -0.537427 -0.088193 1.396236 0.046 Uiso 1 1 calc R U . . .
H18C H -0.461053 -0.073553 1.311652 0.046 Uiso 1 1 calc R U . . .
C19 C -0.17851(16) 0.66226(12) 0.89293(10) 0.0170(3) Uani 1 1 d . . . . .
C20 C -0.25540(17) 0.66463(13) 0.81689(11) 0.0191(3) Uani 1 1 d . . . . .
C21 C -0.34849(17) 0.66477(13) 0.72536(10) 0.0186(3) Uani 1 1 d . . . . .
C22 C -0.31638(17) 0.74247(13) 0.66239(11) 0.0202(3) Uani 1 1 d . . . . .
H22 H -0.230879 0.795250 0.680045 0.024 Uiso 1 1 calc R U . . .
C23 C -0.40791(18) 0.74308(13) 0.57484(11) 0.0211(3) Uani 1 1 d . . . . .
H23 H -0.385072 0.796466 0.532879 0.025 Uiso 1 1 calc R U . . .
C24 C -0.53427(17) 0.66552(13) 0.54741(10) 0.0203(3) Uani 1 1 d . . . . .
C25 C -0.56507(18) 0.58722(14) 0.60973(11) 0.0230(3) Uani 1 1 d . . . . .
H25 H -0.649686 0.533709 0.591804 0.028 Uiso 1 1 calc R U . . .
C26 C -0.47340(18) 0.58669(14) 0.69761(11) 0.0232(3) Uani 1 1 d . . . . .
H26 H -0.495667 0.532780 0.739352 0.028 Uiso 1 1 calc R U . . .
C27 C -0.78338(19) 0.55732(15) 0.42571(11) 0.0270(4) Uani 1 1 d . . . . .
H27A H -0.729496 0.485876 0.435445 0.040 Uiso 1 1 calc R U . . .
H27B H -0.853070 0.555530 0.364893 0.040 Uiso 1 1 calc R U . . .
H27C H -0.842883 0.566505 0.471559 0.040 Uiso 1 1 calc R U . . .
C28 C 0.53206(16) 0.81808(13) 1.05275(10) 0.0180(3) Uani 1 1 d . . . . .
H28A H 0.605783 0.759120 1.077502 0.022 Uiso 1 1 calc R U . . .
H28B H 0.548949 0.883134 1.096674 0.022 Uiso 1 1 calc R U . . .
C29 C 0.55345(17) 0.85665(13) 0.96159(10) 0.0185(3) Uani 1 1 d . . . . .
H29A H 0.470274 0.907966 0.934700 0.022 Uiso 1 1 calc R U . . .
H29B H 0.543688 0.789336 0.920344 0.022 Uiso 1 1 calc R U . . .
C30 C 0.70886(17) 0.91867(13) 0.96760(10) 0.0186(3) Uani 1 1 d . . . . .
H30A H 0.721108 0.984354 1.010681 0.022 Uiso 1 1 calc R U . . .
H30B H 0.792488 0.866425 0.991422 0.022 Uiso 1 1 calc R U . . .
C31 C 0.72264(17) 0.96082(13) 0.87490(11) 0.0195(3) Uani 1 1 d . . . . .
H31A H 0.697804 0.896350 0.830389 0.023 Uiso 1 1 calc R U . . .
H31B H 0.645757 1.019171 0.854499 0.023 Uiso 1 1 calc R U . . .
C32 C 0.88179(18) 1.01160(14) 0.87526(11) 0.0212(3) Uani 1 1 d . . . . .
H32A H 0.957135 0.951027 0.889226 0.025 Uiso 1 1 calc R U . . .
H32B H 0.911319 1.070579 0.924282 0.025 Uiso 1 1 calc R U . . .
C33 C 0.89086(18) 1.06475(14) 0.78534(11) 0.0226(3) Uani 1 1 d . . . . .
H33A H 0.810366 1.121378 0.769020 0.027 Uiso 1 1 calc R U . . .
H33B H 0.869131 1.004601 0.737076 0.027 Uiso 1 1 calc R U . . .
C34 C 1.04730(18) 1.12298(14) 0.78852(11) 0.0225(3) Uani 1 1 d . . . . .
H34A H 1.071448 1.180065 0.839105 0.027 Uiso 1 1 calc R U . . .
H34B H 1.126920 1.065363 0.801669 0.027 Uiso 1 1 calc R U . . .
C35 C 1.05548(18) 1.18189(15) 0.70081(11) 0.0246(3) Uani 1 1 d . . . . .
H35A H 0.971095 1.235503 0.684946 0.030 Uiso 1 1 calc R U . . .
H35B H 1.039996 1.124084 0.650984 0.030 Uiso 1 1 calc R U . . .
C36 C 1.20865(18) 1.24688(15) 0.70846(12) 0.0249(3) Uani 1 1 d . . . . .
H36A H 1.222034 1.306390 0.756882 0.030 Uiso 1 1 calc R U . . .
H36B H 1.293008 1.193669 0.726900 0.030 Uiso 1 1 calc R U . . .
C37 C 1.2220(2) 1.30267(17) 0.62080(13) 0.0341(4) Uani 1 1 d . . . . .
H37A H 1.202947 1.245049 0.571602 0.051 Uiso 1 1 calc R U . . .
H37B H 1.325724 1.337497 0.628671 0.051 Uiso 1 1 calc R U . . .
H37C H 1.146002 1.361490 0.605511 0.051 Uiso 1 1 calc R U . . .
O1 O 0.42209(13) 0.71522(12) 1.18137(8) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.37435(11) 0.77168(9) 1.03664(7) 0.0185(2) Uani 1 1 d . . . . .
S1 S -0.31092(5) 0.02244(4) 1.43866(3) 0.03080(12) Uani 1 1 d . . . . .
S2 S -0.64530(5) 0.67473(4) 0.43528(3) 0.02549(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.206(2) . ?
C1 C1 1.377(3) 2_467 ?
C2 C3 1.4277(19) . ?
C3 C8 1.415(2) . ?
C3 C4 1.418(2) . ?
C4 C5 1.4003(19) . ?
C4 C19 1.427(2) . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C9 1.5003(19) . ?
C7 C8 1.3982(19) . ?
C7 H7 0.9500 . ?
C8 C10 1.434(2) . ?
C9 O1 1.1992(19) . ?
C9 O2 1.3398(18) . ?
C10 C11 1.198(2) . ?
C11 C12 1.433(2) . ?
C12 C13 1.395(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 S1 1.7588(16) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 S1 1.7968(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.193(2) . ?
C20 C21 1.436(2) . ?
C21 C26 1.398(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C24 S2 1.7567(16) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 S2 1.7969(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O2 1.4569(16) . ?
C28 C29 1.512(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5281(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C2 C1 C1 179.7(2) . 2_467 ?
C1 C2 C3 175.89(16) . . ?
C8 C3 C4 119.37(13) . . ?
C8 C3 C2 121.24(13) . . ?
C4 C3 C2 119.38(13) . . ?
C5 C4 C3 119.71(13) . . ?
C5 C4 C19 120.17(13) . . ?
C3 C4 C19 120.03(13) . . ?
C6 C5 C4 120.25(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.41(13) . . ?
C5 C6 C9 122.04(13) . . ?
C7 C6 C9 117.50(13) . . ?
C6 C7 C8 120.64(13) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.47(13) . . ?
C7 C8 C10 120.17(13) . . ?
C3 C8 C10 120.15(13) . . ?
O1 C9 O2 124.22(13) . . ?
O1 C9 C6 123.87(13) . . ?
O2 C9 C6 111.91(12) . . ?
C11 C10 C8 171.64(16) . . ?
C10 C11 C12 174.33(16) . . ?
C13 C12 C17 118.56(14) . . ?
C13 C12 C11 118.48(14) . . ?
C17 C12 C11 122.95(14) . . ?
C14 C13 C12 121.08(15) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.32(15) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 118.87(14) . . ?
C14 C15 S1 123.89(13) . . ?
C16 C15 S1 117.23(12) . . ?
C17 C16 C15 120.80(15) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 120.32(15) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C4 174.20(16) . . ?
C19 C20 C21 178.72(16) . . ?
C26 C21 C22 118.78(14) . . ?
C26 C21 C20 120.22(14) . . ?
C22 C21 C20 121.00(14) . . ?
C23 C22 C21 120.61(14) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.53(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.87(14) . . ?
C25 C24 S2 124.09(12) . . ?
C23 C24 S2 117.04(12) . . ?
C26 C25 C24 120.61(15) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.59(14) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 106.32(11) . . ?
O2 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
O2 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 113.28(12) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 111.53(13) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 113.51(13) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 113.44(13) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 113.05(13) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 113.67(13) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.46(13) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 113.48(14) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 O2 C28 115.87(11) . . ?
C15 S1 C18 103.66(8) . . ?
C24 S2 C27 102.95(8) . . ?

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
C8 C3 C4 C5 -3.4(2) . . . . ?
C2 C3 C4 C5 177.59(13) . . . . ?
C8 C3 C4 C19 173.13(13) . . . . ?
C2 C3 C4 C19 -5.8(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C19 C4 C5 C6 -176.29(14) . . . . ?
C4 C5 C6 C7 2.0(2) . . . . ?
C4 C5 C6 C9 179.37(14) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C9 C6 C7 C8 -178.52(13) . . . . ?
C6 C7 C8 C3 -2.2(2) . . . . ?
C6 C7 C8 C10 172.65(14) . . . . ?
C4 C3 C8 C7 4.4(2) . . . . ?
C2 C3 C8 C7 -176.66(14) . . . . ?
C4 C3 C8 C10 -170.46(13) . . . . ?
C2 C3 C8 C10 8.5(2) . . . . ?
C5 C6 C9 O1 174.73(16) . . . . ?
C7 C6 C9 O1 -7.8(2) . . . . ?
C5 C6 C9 O2 -4.9(2) . . . . ?
C7 C6 C9 O2 172.61(13) . . . . ?
C17 C12 C13 C14 2.1(3) . . . . ?
C11 C12 C13 C14 -177.51(16) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C13 C14 C15 S1 176.90(14) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
S1 C15 C16 C17 -176.94(13) . . . . ?
C15 C16 C17 C12 0.1(3) . . . . ?
C13 C12 C17 C16 -2.0(2) . . . . ?
C11 C12 C17 C16 177.56(15) . . . . ?
C26 C21 C22 C23 1.0(2) . . . . ?
C20 C21 C22 C23 -179.06(14) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C22 C23 C24 S2 178.98(12) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
S2 C24 C25 C26 -178.85(13) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
C20 C21 C26 C25 179.15(15) . . . . ?
O2 C28 C29 C30 174.32(12) . . . . ?
C28 C29 C30 C31 -177.40(13) . . . . ?
C29 C30 C31 C32 -173.63(13) . . . . ?
C30 C31 C32 C33 -174.00(13) . . . . ?
C31 C32 C33 C34 175.80(14) . . . . ?
C32 C33 C34 C35 -176.93(14) . . . . ?
C33 C34 C35 C36 175.57(14) . . . . ?
C34 C35 C36 C37 177.81(15) . . . . ?
O1 C9 O2 C28 0.6(2) . . . . ?
C6 C9 O2 C28 -179.82(12) . . . . ?
C29 C28 O2 C9 173.64(12) . . . . ?
C14 C15 S1 C18 -6.66(18) . . . . ?
C16 C15 S1 C18 171.90(14) . . . . ?
C25 C24 S2 C27 -4.27(16) . . . . ?
C23 C24 S2 C27 176.22(13) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054

