# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_D8V415_0m
_database_code_depnum_ccdc_archive 'CCDC 1029847'
_audit_update_record             
;
2014-10-20 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_audit_creation_date             2014-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.11 svn.r2890 for OlexSys, GUI svn.r4767)
;
_chemical_formula_moiety         'C42 H30 S18'
_chemical_formula_sum            'C42 H30 S18'
_chemical_formula_weight         1111.90
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.5994(8)
_cell_length_b                   14.6173(14)
_cell_length_c                   16.0206(13)
_cell_angle_alpha                91.305(3)
_cell_angle_beta                 90.921(3)
_cell_angle_gamma                103.620(4)
_cell_volume                     2411.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2901
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.50
_cell_measurement_temperature    122(2)
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0943 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.9196.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.5314
_exptl_crystal_F_000             1144.6958
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        25.0274
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5261
_reflns_number_total             8517
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_refine_diff_density_max         0.9830
_refine_diff_density_min         -1.1278
_refine_diff_density_rms         0.2628
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.7502
_refine_ls_goodness_of_fit_ref   1.0012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.0012
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0966
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C15(H15a,H15b), C18(H18a,H18b), C22(H22a,H22b), C38(H38a,H38b),
 C41(H41a,H41b)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C23(H23a,H23b,
 H23c), C39(H39a,H39b,H39c), C42(H42a,H42b,H42c)
;
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_refinement_flags_posn
S1 S 0.17296(11) 0.37413(9) -0.14998(6) 0.0186(3) Uani 1.000000 .
S2 S 0.33544(11) 0.41427(9) 0.00590(6) 0.0159(3) Uani 1.000000 .
S3 S 0.33719(11) 0.32592(9) 0.26583(6) 0.0177(3) Uani 1.000000 .
S4 S 0.43455(11) 0.26844(9) 0.79033(6) 0.0170(3) Uani 1.000000 .
S5 S 0.37273(11) 0.16178(9) 0.97510(7) 0.0190(3) Uani 1.000000 .
S6 S 0.30997(12) 0.06710(10) 1.13833(7) 0.0239(3) Uani 1.000000 .
S7 S 1.77847(12) 1.01744(9) 0.39383(7) 0.0240(3) Uani 1.000000 .
S8 S 1.50938(11) 0.90057(9) 0.41675(7) 0.0196(3) Uani 1.000000 .
S9 S 1.55322(11) 0.86865(9) 0.59501(7) 0.0180(3) Uani 1.000000 .
S10 S 1.82641(12) 0.98800(9) 0.59698(7) 0.0247(3) Uani 1.000000 .
S11 S 1.22515(11) 0.76426(9) 0.42041(7) 0.0202(3) Uani 1.000000 .
S12 S 0.53616(11) 0.45817(9) 0.17099(6) 0.0162(3) Uani 1.000000 .
S13 S 1.26625(11) 0.72357(9) 0.59800(6) 0.0181(3) Uani 1.000000 .
S14 S 0.68444(11) 0.37472(9) 0.86573(6) 0.0187(3) Uani 1.000000 .
S15 S 0.59875(12) 0.20439(10) 1.20777(7) 0.0261(3) Uani 1.000000 .
S16 S 0.62558(12) 0.27663(10) 1.03498(7) 0.0229(3) Uani 1.000000 .
S17 S -0.05047(11) 0.23014(9) -0.02835(7) 0.0201(3) Uani 1.000000 .
S18 S 0.14802(11) 0.28418(9) 0.10841(6) 0.0176(3) Uani 1.000000 .
C1 C 0.0903(6) 0.5361(4) -0.1111(4) 0.063(2) Uani 1.000000 .
H1a H 0.112(4) 0.5310(5) -0.0533(7) 0.095(3) Uiso 1.000000 GR
H1b H 0.164(2) 0.5722(10) -0.1391(16) 0.095(3) Uiso 1.000000 GR
H1c H 0.0198(14) 0.5668(11) -0.115(2) 0.095(3) Uiso 1.000000 GR
C2 C 0.0505(5) 0.4404(4) -0.1507(3) 0.0318(14) Uani 1.000000 .
H2a H 0.0242(5) 0.4465(4) -0.2082(3) 0.0382(17) Uiso 1.000000 R
H2b H -0.0247(5) 0.4050(4) -0.1222(3) 0.0382(17) Uiso 1.000000 R
C3 C 0.1891(4) 0.3539(3) -0.0431(2) 0.0137(11) Uani 1.000000 .
C4 C 0.3013(4) 0.3628(3) 0.1042(2) 0.0138(11) Uani 1.000000 .
C5 C 0.3813(4) 0.3814(3) 0.1708(2) 0.0147(11) Uani 1.000000 .
C6 C 0.4679(4) 0.3954(3) 0.3233(2) 0.0146(11) Uani 1.000000 .
C7 C 0.4739(4) 0.3846(3) 0.4099(3) 0.0174(11) Uani 1.000000 .
C8 C 0.4785(4) 0.3729(3) 0.4844(3) 0.0161(11) Uani 1.000000 .
C9 C 0.4934(4) 0.3584(3) 0.5669(3) 0.0150(11) Uani 1.000000 .
C10 C 0.5122(4) 0.3456(3) 0.6395(3) 0.0171(11) Uani 1.000000 .
C11 C 0.5452(4) 0.3389(3) 0.7239(2) 0.0131(11) Uani 1.000000 .
C12 C 0.5394(4) 0.2889(3) 0.8782(2) 0.0117(11) Uani 1.000000 .
C13 C 0.5139(4) 0.2457(3) 0.9511(2) 0.0130(11) Uani 1.000000 .
C14 C 0.4212(4) 0.1464(3) 1.0787(2) 0.0162(11) Uani 1.000000 .
C15 C 0.3902(6) -0.0289(4) 1.1474(3) 0.0507(19) Uani 1.000000 .
H15a H 0.3966(6) -0.0566(4) 1.0925(3) 0.061(2) Uiso 1.000000 R
H15b H 0.4775(6) -0.0049(4) 1.1700(3) 0.061(2) Uiso 1.000000 R
C16 C 0.3167(5) -0.1027(4) 1.2031(3) 0.0326(14) Uani 1.000000 .
H16a H 0.300(3) -0.0738(5) 1.2549(8) 0.049(2) Uiso 1.000000 GR
H16b H 0.2357(14) -0.1337(15) 1.1763(8) 0.049(2) Uiso 1.000000 GR
H16c H 0.3670(13) -0.1480(12) 1.2138(15) 0.049(2) Uiso 1.000000 GR
C17 C 1.8363(5) 0.8442(4) 0.3513(3) 0.0266(13) Uani 1.000000 .
H17a H 1.9159(14) 0.8649(4) 0.3831(14) 0.0399(19) Uiso 1.000000 GR
H17b H 1.7697(12) 0.8110(11) 0.3868(14) 0.0399(19) Uiso 1.000000 GR
H17c H 1.849(3) 0.8032(10) 0.3062(3) 0.0399(19) Uiso 1.000000 GR
C18 C 1.7961(5) 0.9289(4) 0.3165(3) 0.0251(13) Uani 1.000000 .
H18a H 1.7140(5) 0.9071(4) 0.2863(3) 0.0301(15) Uiso 1.000000 R
H18b H 1.8601(5) 0.9582(4) 0.2767(3) 0.0301(15) Uiso 1.000000 R
C19 C 1.6642(4) 0.9488(3) 0.4595(3) 0.0172(11) Uani 1.000000 .
C20 C 1.4488(4) 0.8414(3) 0.5075(2) 0.0152(11) Uani 1.000000 .
C21 C 1.6855(4) 0.9358(3) 0.5407(3) 0.0155(11) Uani 1.000000 .
C22 C 1.8612(5) 0.8887(4) 0.6500(3) 0.0283(13) Uani 1.000000 .
H22a H 1.9371(5) 0.9109(4) 0.6861(3) 0.0340(16) Uiso 1.000000 R
H22b H 1.7887(5) 0.8621(4) 0.6851(3) 0.0340(16) Uiso 1.000000 R
C23 C 1.8852(5) 0.8125(4) 0.5921(3) 0.0358(14) Uani 1.000000 .
H23a H 1.8089(11) 0.7878(15) 0.5580(13) 0.054(2) Uiso 1.000000 GR
H23b H 1.9568(19) 0.8381(6) 0.5570(13) 0.054(2) Uiso 1.000000 GR
H23c H 1.905(3) 0.7629(11) 0.6242(3) 0.054(2) Uiso 1.000000 GR
C24 C 1.3303(4) 0.7848(3) 0.5084(2) 0.0135(11) Uani 1.000000 .
C25 C 1.0985(4) 0.6858(3) 0.4691(3) 0.0164(11) Uani 1.000000 .
C26 C 0.9840(4) 0.6456(3) 0.4241(3) 0.0158(11) Uani 1.000000 .
C27 C 0.8843(4) 0.6058(3) 0.3888(3) 0.0153(11) Uani 1.000000 .
C28 C 0.7729(4) 0.5558(3) 0.3506(3) 0.0170(11) Uani 1.000000 .
C29 C 0.6754(5) 0.5105(3) 0.3168(2) 0.0161(11) Uani 1.000000 .
C30 C 0.5624(4) 0.4558(3) 0.2800(2) 0.0128(11) Uani 1.000000 .
C31 C 0.6603(4) 0.3871(3) 0.7588(2) 0.0135(11) Uani 1.000000 .
C32 C 0.7581(4) 0.4474(3) 0.7157(2) 0.0157(11) Uani 1.000000 .
C33 C 0.8440(5) 0.5003(3) 0.6795(3) 0.0182(11) Uani 1.000000 .
C34 C 0.9398(4) 0.5587(3) 0.6376(3) 0.0183(11) Uani 1.000000 .
C35 C 1.0239(4) 0.6094(3) 0.5984(3) 0.0164(11) Uani 1.000000 .
C36 C 1.1173(4) 0.6682(3) 0.5515(2) 0.0139(11) Uani 1.000000 .
C37 C 0.5350(4) 0.1998(3) 1.1062(2) 0.0168(11) Uani 1.000000 .
C38 C 0.7632(5) 0.1937(4) 1.1874(3) 0.0320(14) Uani 1.000000 .
H38a H 0.8046(5) 0.2439(4) 1.1514(3) 0.0384(17) Uiso 1.000000 R
H38b H 0.8124(5) 0.2015(4) 1.2397(3) 0.0384(17) Uiso 1.000000 R
C39 C 0.7674(5) 0.1001(4) 1.1469(3) 0.0418(16) Uani 1.000000 .
H39a H 0.720(3) 0.0499(4) 1.1798(11) 0.063(2) Uiso 1.000000 GR
H39b H 0.729(3) 0.0955(10) 1.0918(8) 0.063(2) Uiso 1.000000 GR
H39c H 0.8560(6) 0.0954(10) 1.1432(18) 0.063(2) Uiso 1.000000 GR
C40 C 0.1039(4) 0.2952(3) 0.0029(2) 0.0140(11) Uani 1.000000 .
C41 C -0.0196(5) 0.1143(4) -0.0409(3) 0.0275(13) Uani 1.000000 .
H41a H 0.0374(5) 0.1048(4) 0.0044(3) 0.0330(15) Uiso 1.000000 R
H41b H -0.1009(5) 0.0676(4) -0.0366(3) 0.0330(15) Uiso 1.000000 R
C42 C 0.0419(5) 0.0987(4) -0.1237(3) 0.0330(14) Uani 1.000000 .
H42a H -0.0147(15) 0.107(2) -0.1689(3) 0.050(2) Uiso 1.000000 GR
H42b H 0.1237(15) 0.1436(15) -0.1278(9) 0.050(2) Uiso 1.000000 GR
H42c H 0.056(3) 0.0361(8) -0.1265(9) 0.050(2) Uiso 1.000000 GR


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 C2 1.792(5) . ?
S1 C3 1.757(4) . ?
S2 C3 1.756(4) . ?
S2 C4 1.766(4) . ?
S3 C5 1.759(4) . ?
S3 C6 1.747(5) . ?
S4 C11 1.758(4) . ?
S4 C12 1.756(4) . ?
S5 C13 1.751(4) . ?
S5 C14 1.764(4) . ?
S6 C14 1.758(4) . ?
S6 C15 1.811(5) . ?
S7 C18 1.815(5) . ?
S7 C19 1.760(4) . ?
S8 C19 1.748(5) . ?
S8 C20 1.760(4) . ?
S9 C20 1.752(4) . ?
S9 C21 1.766(4) . ?
S10 C21 1.737(5) . ?
S10 C22 1.805(5) . ?
S11 C24 1.758(4) . ?
S11 C25 1.754(4) . ?
S12 C5 1.756(5) . ?
S12 C30 1.767(4) . ?
S13 C24 1.769(4) . ?
S13 C36 1.742(5) . ?
S14 C12 1.758(4) . ?
S14 C31 1.747(4) . ?
S15 C37 1.745(4) . ?
S15 C38 1.820(5) . ?
S16 C13 1.755(4) . ?
S16 C37 1.752(4) . ?
S17 C40 1.747(5) . ?
S17 C41 1.806(5) . ?
S18 C4 1.759(4) . ?
S18 C40 1.767(4) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.487(7) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C3 C40 1.334(6) . ?
C4 C5 1.335(6) . ?
C6 C7 1.403(5) . ?
C6 C30 1.377(6) . ?
C7 C8 1.211(5) . ?
C8 C9 1.357(5) . ?
C9 C10 1.204(5) . ?
C10 C11 1.401(6) . ?
C11 C31 1.362(6) . ?
C12 C13 1.342(5) . ?
C14 C37 1.335(6) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.495(6) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C17 C18 1.516(6) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C19 C21 1.341(6) . ?
C20 C24 1.332(6) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.504(6) . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C25 C26 1.399(6) . ?
C25 C36 1.370(5) . ?
C26 C27 1.204(6) . ?
C27 C28 1.362(7) . ?
C28 C29 1.201(6) . ?
C29 C30 1.388(6) . ?
C31 C32 1.396(6) . ?
C32 C33 1.211(6) . ?
C33 C34 1.361(6) . ?
C34 C35 1.210(6) . ?
C35 C36 1.392(6) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 C39 1.512(7) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
C41 C42 1.524(5) . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 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
C3 S1 C2 102.1(2) . . ?
C4 S2 C3 95.7(2) . . ?
C6 S3 C5 94.8(2) . . ?
C12 S4 C11 95.1(2) . . ?
C14 S5 C13 95.5(2) . . ?
C15 S6 C14 101.4(2) . . ?
C19 S7 C18 100.5(2) . . ?
C20 S8 C19 95.0(2) . . ?
C21 S9 C20 95.4(2) . . ?
C22 S10 C21 101.9(2) . . ?
C25 S11 C24 95.5(2) . . ?
C30 S12 C5 95.0(2) . . ?
C36 S13 C24 95.7(2) . . ?
C31 S14 C12 95.2(2) . . ?
C38 S15 C37 100.9(2) . . ?
C37 S16 C13 96.1(2) . . ?
C41 S17 C40 100.4(2) . . ?
C40 S18 C4 95.7(2) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 S1 115.1(4) . . ?
H2a C2 S1 108.49(15) . . ?
H2a C2 C1 108.5(3) . . ?
H2b C2 S1 108.49(17) . . ?
H2b C2 C1 108.5(3) . . ?
H2b C2 H2a 107.5 . . ?
S2 C3 S1 115.9(2) . . ?
C40 C3 S1 126.5(4) . . ?
C40 C3 S2 117.6(3) . . ?
S18 C4 S2 113.9(2) . . ?
C5 C4 S2 124.5(3) . . ?
C5 C4 S18 121.6(3) . . ?
S12 C5 S3 115.2(2) . . ?
C4 C5 S3 120.7(3) . . ?
C4 C5 S12 124.1(3) . . ?
C7 C6 S3 118.8(3) . . ?
C30 C6 S3 117.7(3) . . ?
C30 C6 C7 123.5(4) . . ?
C8 C7 C6 178.4(5) . . ?
C9 C8 C7 175.4(5) . . ?
C10 C9 C8 177.1(5) . . ?
C11 C10 C9 174.0(5) . . ?
C10 C11 S4 120.2(3) . . ?
C31 C11 S4 116.9(3) . . ?
C31 C11 C10 122.8(4) . . ?
S14 C12 S4 114.8(2) . . ?
C13 C12 S4 124.6(3) . . ?
C13 C12 S14 120.6(3) . . ?
S16 C13 S5 114.0(2) . . ?
C12 C13 S5 126.4(3) . . ?
C12 C13 S16 119.5(3) . . ?
S6 C14 S5 116.6(3) . . ?
C37 C14 S5 117.4(3) . . ?
C37 C14 S6 125.9(3) . . ?
H15a C15 S6 109.48(19) . . ?
H15b C15 S6 109.5(2) . . ?
H15b C15 H15a 108.1 . . ?
C16 C15 S6 110.8(3) . . ?
C16 C15 H15a 109.5(3) . . ?
C16 C15 H15b 109.5(3) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C18 C17 H17a 109.5 . . ?
C18 C17 H17b 109.5 . . ?
C18 C17 H17c 109.5 . . ?
C17 C18 S7 115.0(3) . . ?
H18a C18 S7 108.52(16) . . ?
H18a C18 C17 108.5(3) . . ?
H18b C18 S7 108.52(15) . . ?
H18b C18 C17 108.5(2) . . ?
H18b C18 H18a 107.5 . . ?
S8 C19 S7 117.1(2) . . ?
C21 C19 S7 124.6(4) . . ?
C21 C19 S8 118.2(3) . . ?
S9 C20 S8 114.4(3) . . ?
C24 C20 S8 121.4(3) . . ?
C24 C20 S9 124.2(3) . . ?
S10 C21 S9 118.3(2) . . ?
C19 C21 S9 116.3(3) . . ?
C19 C21 S10 125.1(3) . . ?
H22a C22 S10 108.78(17) . . ?
H22b C22 S10 108.78(15) . . ?
H22b C22 H22a 107.7 . . ?
C23 C22 S10 113.9(3) . . ?
C23 C22 H22a 108.8(3) . . ?
C23 C22 H22b 108.8(3) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
S13 C24 S11 114.5(3) . . ?
C20 C24 S11 122.8(3) . . ?
C20 C24 S13 122.8(3) . . ?
C26 C25 S11 119.7(3) . . ?
C36 C25 S11 117.1(4) . . ?
C36 C25 C26 123.1(4) . . ?
C27 C26 C25 175.5(5) . . ?
C28 C27 C26 176.5(5) . . ?
C29 C28 C27 179.0(5) . . ?
C30 C29 C28 177.9(5) . . ?
C6 C30 S12 116.2(3) . . ?
C29 C30 S12 119.9(3) . . ?
C29 C30 C6 123.9(4) . . ?
C11 C31 S14 117.3(3) . . ?
C32 C31 S14 118.1(3) . . ?
C32 C31 C11 124.5(4) . . ?
C33 C32 C31 179.0(5) . . ?
C34 C33 C32 178.9(5) . . ?
C35 C34 C33 178.4(5) . . ?
C36 C35 C34 178.0(5) . . ?
C25 C36 S13 117.2(3) . . ?
C35 C36 S13 119.6(3) . . ?
C35 C36 C25 123.2(4) . . ?
S16 C37 S15 116.8(3) . . ?
C14 C37 S15 126.2(3) . . ?
C14 C37 S16 116.9(3) . . ?
H38a C38 S15 108.99(17) . . ?
H38b C38 S15 108.99(14) . . ?
H38b C38 H38a 107.8 . . ?
C39 C38 S15 113.0(4) . . ?
C39 C38 H38a 109.0(3) . . ?
C39 C38 H38b 109.0(3) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
S18 C40 S17 115.6(2) . . ?
C3 C40 S17 127.2(3) . . ?
C3 C40 S18 117.2(3) . . ?
H41a C41 S17 108.85(15) . . ?
H41b C41 S17 108.85(16) . . ?
H41b C41 H41a 107.7 . . ?
C42 C41 S17 113.6(3) . . ?
C42 C41 H41a 108.9(3) . . ?
C42 C41 H41b 108.9(3) . . ?
H42a C42 C41 109.5 . . ?
H42b C42 C41 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C41 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?

