# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Q38ABB142_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2489351'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT020_mo_Q38ABB142_0m_a   
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.267 Report
RESPONSE:  No other single crystals of better quality could be obtained
;
_vrf_PLAT420_mo_Q38ABB142_0m_a   
;
PROBLEM: D-H Bond Without Acceptor O1W --H1W . Please Check
RESPONSE:  There is a O1W-H1W---pi interaction with the C41... benzene ring
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C56 H48 S), C2 H6 O'
_chemical_formula_sum            'C114 H102 O S2'
_chemical_formula_weight         1552.07

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'
O O 0.0106 0.0060 '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                   10.6339(12)
_cell_length_b                   14.6568(19)
_cell_length_c                   28.381(4)
_cell_angle_alpha                98.108(4)
_cell_angle_beta                 98.948(4)
_cell_angle_gamma                103.368(4)
_cell_volume                     4178.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5875
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149319
_diffrn_reflns_av_unetI/netI     0.1488
_diffrn_reflns_av_R_equivalents  0.2673
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         26.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16611
_reflns_number_gt                8844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0843P)²+3.7185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0131(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16611
_refine_ls_number_parameters     1060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.08307(10) 0.49900(8) 0.05764(4) 0.0228(3) Uani 1 1 d . . . . .
O1W O -0.3695(3) 0.7222(3) -0.13846(12) 0.0467(9) Uani 1 1 d . . . . .
H1W H -0.319890 0.724712 -0.158823 0.070 Uiso 1 1 calc R U . . .
S2 S -0.16689(11) 0.40307(9) 0.46942(4) 0.0305(3) Uani 1 1 d . . . . .
C1 C -0.0967(4) 0.6539(3) -0.00233(14) 0.0246(10) Uani 1 1 d . . . . .
H1 H -0.123027 0.587610 -0.001747 0.029 Uiso 1 1 calc R U . . .
C2 C -0.1786(4) 0.6936(3) -0.03149(15) 0.0263(10) Uani 1 1 d . . . . .
H2 H -0.260976 0.655196 -0.049804 0.032 Uiso 1 1 calc R U . . .
C3 C -0.1397(4) 0.7894(3) -0.03372(15) 0.0257(10) Uani 1 1 d . . . . .
H3 H -0.195015 0.816931 -0.053746 0.031 Uiso 1 1 calc R U . . .
C4 C -0.0211(4) 0.8445(3) -0.00695(14) 0.0218(9) Uani 1 1 d . . . . .
H4 H 0.004749 0.910276 -0.008630 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0632(4) 0.8060(3) 0.02287(14) 0.0212(9) Uani 1 1 d . . . . .
C6 C 0.0239(4) 0.7090(3) 0.02626(14) 0.0211(9) Uani 1 1 d . . . . .
C7 C 0.1137(4) 0.6671(3) 0.05624(13) 0.0202(9) Uani 1 1 d . . . . .
C8 C 0.2451(4) 0.7202(3) 0.07376(14) 0.0220(9) Uani 1 1 d . . . . .
C9 C 0.2777(4) 0.8222(3) 0.07642(14) 0.0208(9) Uani 1 1 d . . . . .
C10 C 0.1882(4) 0.8663(3) 0.05238(14) 0.0207(9) Uani 1 1 d . . . . .
C11 C 0.2173(4) 0.9661(3) 0.05868(15) 0.0270(10) Uani 1 1 d . . . . .
H11 H 0.158259 0.995117 0.041427 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3296(4) 1.0226(3) 0.08931(15) 0.0284(10) Uani 1 1 d . . . . .
H12 H 0.347223 1.090062 0.093405 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4175(4) 0.9808(3) 0.11434(16) 0.0299(10) Uani 1 1 d . . . . .
H13 H 0.495075 1.019653 0.135714 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3917(4) 0.8829(3) 0.10802(15) 0.0253(10) Uani 1 1 d . . . . .
H14 H 0.452259 0.855181 0.125435 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3421(4) 0.6700(3) 0.09032(14) 0.0213(9) Uani 1 1 d . . . . .
C16 C 0.4764(4) 0.7029(3) 0.08734(15) 0.0244(9) Uani 1 1 d . . . . .
H16 H 0.504942 0.762164 0.077272 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5670(4) 0.6513(3) 0.09867(14) 0.0245(10) Uani 1 1 d . . . . .
C18 C 0.5242(4) 0.5632(3) 0.11292(15) 0.0276(10) Uani 1 1 d . . . . .
H18 H 0.585822 0.527535 0.121006 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3946(4) 0.5280(3) 0.11533(14) 0.0241(9) Uani 1 1 d . . . . .
H19 H 0.367186 0.467633 0.124375 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3014(4) 0.5808(3) 0.10447(14) 0.0226(9) Uani 1 1 d . . . . .
C21 C 0.1611(4) 0.5406(3) 0.10037(14) 0.0214(9) Uani 1 1 d . . . . .
C22 C 0.0743(4) 0.5762(3) 0.07055(14) 0.0209(9) Uani 1 1 d . . . . .
C23 C -0.0351(4) 0.4215(3) 0.09358(14) 0.0207(9) Uani 1 1 d . . . . .
C24 C 0.0957(4) 0.4575(3) 0.11671(14) 0.0220(9) Uani 1 1 d . . . . .
C25 C 0.1438(4) 0.4124(3) 0.15548(14) 0.0221(9) Uani 1 1 d . . . . .
C26 C 0.0729(4) 0.3193(3) 0.15775(15) 0.0240(9) Uani 1 1 d . . . . .
C27 C -0.0446(4) 0.2712(3) 0.12061(14) 0.0217(9) Uani 1 1 d . . . . .
C28 C -0.1108(4) 0.3269(3) 0.09527(14) 0.0234(9) Uani 1 1 d . . . . .
C29 C -0.2465(4) 0.2852(3) 0.06952(14) 0.0245(10) Uani 1 1 d . . . . .
C30 C -0.3311(4) 0.3426(3) 0.05517(15) 0.0277(10) Uani 1 1 d . . . . .
H30 H -0.297326 0.409915 0.061069 0.033 Uiso 1 1 calc R U . . .
C31 C -0.4598(4) 0.3034(3) 0.03312(16) 0.0303(10) Uani 1 1 d . . . . .
H31 H -0.514284 0.343626 0.024156 0.036 Uiso 1 1 calc R U . . .
C32 C -0.5111(4) 0.2058(3) 0.02376(16) 0.0305(11) Uani 1 1 d . . . . .
H32 H -0.599925 0.178463 0.007494 0.037 Uiso 1 1 calc R U . . .
C33 C -0.4319(4) 0.1481(3) 0.03831(15) 0.0286(10) Uani 1 1 d . . . . .
H33 H -0.467733 0.080940 0.031990 0.034 Uiso 1 1 calc R U . . .
C34 C -0.3002(4) 0.1861(3) 0.06214(15) 0.0246(10) Uani 1 1 d . . . . .
C35 C -0.2190(4) 0.1256(3) 0.07922(14) 0.0239(9) Uani 1 1 d . . . . .
C36 C -0.2598(4) 0.0259(3) 0.06606(16) 0.0308(11) Uani 1 1 d . . . . .
H36 H -0.345567 -0.003143 0.047280 0.037 Uiso 1 1 calc R U . . .
C37 C -0.1801(4) -0.0307(3) 0.07940(16) 0.0314(11) Uani 1 1 d . . . . .
H37 H -0.211354 -0.098116 0.070534 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0519(4) 0.0109(3) 0.10624(15) 0.0307(11) Uani 1 1 d . . . . .
H38 H 0.005009 -0.027899 0.114791 0.037 Uiso 1 1 calc R U . . .
C39 C -0.0099(4) 0.1083(3) 0.11997(15) 0.0280(10) Uani 1 1 d . . . . .
H39 H 0.077459 0.136463 0.137577 0.034 Uiso 1 1 calc R U . . .
C40 C -0.0932(4) 0.1677(3) 0.10858(14) 0.0217(9) Uani 1 1 d . . . . .
C41 C 0.1090(4) 0.2805(3) 0.19948(14) 0.0256(10) Uani 1 1 d . . . . .
H41 H 0.060689 0.218622 0.201773 0.031 Uiso 1 1 calc R U . . .
C42 C 0.2121(4) 0.3302(3) 0.23672(15) 0.0286(10) Uani 1 1 d . . . . .
C43 C 0.2823(4) 0.4217(3) 0.23331(15) 0.0282(10) Uani 1 1 d . . . . .
H43 H 0.354850 0.455902 0.258388 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2478(4) 0.4627(3) 0.19415(15) 0.0249(10) Uani 1 1 d . . . . .
H44 H 0.294794 0.525709 0.193146 0.030 Uiso 1 1 calc R U . . .
C45 C 0.7106(4) 0.6870(3) 0.09596(16) 0.0286(10) Uani 1 1 d . . . . .
H45A H 0.717400 0.723374 0.069184 0.034 Uiso 1 1 calc R U . . .
H45B H 0.747697 0.631778 0.088603 0.034 Uiso 1 1 calc R U . . .
C46 C 0.7911(4) 0.7507(3) 0.14331(15) 0.0266(10) Uani 1 1 d . . . . .
H46A H 0.763773 0.811031 0.147691 0.032 Uiso 1 1 calc R U . . .
H46B H 0.771576 0.718492 0.170722 0.032 Uiso 1 1 calc R U . . .
C47 C 0.9388(4) 0.7738(3) 0.14471(15) 0.0272(10) Uani 1 1 d . . . . .
H47A H 0.967382 0.713924 0.142479 0.033 Uiso 1 1 calc R U . . .
H47B H 0.958015 0.802564 0.116240 0.033 Uiso 1 1 calc R U . . .
C48 C 1.0166(4) 0.8419(3) 0.19061(16) 0.0340(11) Uani 1 1 d . . . . .
H48A H 0.976840 0.896372 0.195592 0.041 Uiso 1 1 calc R U . . .
H48B H 1.008031 0.808606 0.218443 0.041 Uiso 1 1 calc R U . . .
C49 C 1.1615(5) 0.8802(4) 0.19078(19) 0.0466(14) Uani 1 1 d . . . . .
H49A H 1.171170 0.906742 0.160947 0.056 Uiso 1 1 calc R U . . .
H49B H 1.204641 0.827123 0.190385 0.056 Uiso 1 1 calc R U . . .
C50 C 1.2308(6) 0.9574(5) 0.2349(3) 0.088(3) Uani 1 1 d . . . . .
H50A H 1.320377 0.986759 0.231020 0.131 Uiso 1 1 calc R U . . .
H50B H 1.234893 0.929042 0.264155 0.131 Uiso 1 1 calc R U . . .
H50C H 1.181717 1.006247 0.237837 0.131 Uiso 1 1 calc R U . . .
C51 C 0.2467(4) 0.2889(3) 0.28134(15) 0.0305(11) Uani 1 1 d . . . . .
H51A H 0.168662 0.239812 0.284551 0.037 Uiso 1 1 calc R U . . .
H51B H 0.268611 0.340084 0.310334 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3626(4) 0.2439(3) 0.28014(16) 0.0336(11) Uani 1 1 d . . . . .
H52A H 0.338630 0.189190 0.252757 0.040 Uiso 1 1 calc R U . . .
H52B H 0.439376 0.291358 0.274744 0.040 Uiso 1 1 calc R U . . .
C53 C 0.3999(5) 0.2100(3) 0.32725(17) 0.0369(12) Uani 1 1 d . . . . .
H53A H 0.430569 0.266144 0.353900 0.044 Uiso 1 1 calc R U . . .
H53B H 0.319778 0.168207 0.334026 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5057(5) 0.1560(4) 0.32788(18) 0.0427(13) Uani 1 1 d . . . . .
H54A H 0.583543 0.195229 0.318438 0.051 Uiso 1 1 calc R U . . .
H54B H 0.472195 0.096384 0.303437 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5486(6) 0.1309(5) 0.3778(2) 0.0570(16) Uani 1 1 d . . . . .
H55A H 0.595441 0.190717 0.400894 0.068 Uiso 1 1 calc R U . . .
H55B H 0.468664 0.101905 0.389714 0.068 Uiso 1 1 calc R U . . .
C56 C 0.6349(6) 0.0648(5) 0.3780(2) 0.0671(18) Uani 1 1 d . . . . .
H56A H 0.585656 0.002439 0.358603 0.101 Uiso 1 1 calc R U . . .
H56B H 0.664775 0.057790 0.411407 0.101 Uiso 1 1 calc R U . . .
H56C H 0.711428 0.090557 0.364067 0.101 Uiso 1 1 calc R U . . .
C57 C -0.3850(4) 0.4569(3) 0.40369(16) 0.0318(11) Uani 1 1 d . . . . .
H57 H -0.373069 0.423596 0.429762 0.038 Uiso 1 1 calc R U . . .
C58 C -0.4758(4) 0.5091(3) 0.40247(17) 0.0358(12) Uani 1 1 d . . . . .
H58 H -0.526802 0.511008 0.427074 0.043 Uiso 1 1 calc R U . . .
C59 C -0.4934(4) 0.5599(3) 0.36464(17) 0.0346(11) Uani 1 1 d . . . . .
H59 H -0.554251 0.598335 0.364058 0.042 Uiso 1 1 calc R U . . .
C60 C -0.4222(4) 0.5537(3) 0.32858(16) 0.0325(11) Uani 1 1 d . . . . .
H60 H -0.434863 0.587991 0.302971 0.039 Uiso 1 1 calc R U . . .
C61 C -0.3310(4) 0.4982(3) 0.32841(15) 0.0281(10) Uani 1 1 d . . . . .
C62 C -0.3081(4) 0.4503(3) 0.36777(15) 0.0270(10) Uani 1 1 d . . . . .
C63 C -0.2155(4) 0.3912(3) 0.36763(15) 0.0262(10) Uani 1 1 d . . . . .
C64 C -0.1762(4) 0.3630(3) 0.32465(15) 0.0285(10) Uani 1 1 d . . . . .
C65 C -0.1893(4) 0.4177(3) 0.28562(15) 0.0289(10) Uani 1 1 d . . . . .
C66 C -0.2615(4) 0.4871(3) 0.28824(15) 0.0298(10) Uani 1 1 d . . . . .
C67 C -0.2608(5) 0.5453(3) 0.25293(16) 0.0351(11) Uani 1 1 d . . . . .
H67 H -0.308748 0.592533 0.254551 0.042 Uiso 1 1 calc R U . . .
C68 C -0.1923(5) 0.5355(4) 0.21615(17) 0.0373(12) Uani 1 1 d . . . . .
H68 H -0.195233 0.574439 0.192119 0.045 Uiso 1 1 calc R U . . .
C69 C -0.1189(4) 0.4689(3) 0.21413(15) 0.0319(11) Uani 1 1 d . . . . .
H69 H -0.070096 0.462954 0.189049 0.038 Uiso 1 1 calc R U . . .
C70 C -0.1166(4) 0.4115(3) 0.24818(16) 0.0309(11) Uani 1 1 d . . . . .
H70 H -0.065032 0.366547 0.246599 0.037 Uiso 1 1 calc R U . . .
C71 C -0.1240(4) 0.2794(3) 0.32014(15) 0.0263(10) Uani 1 1 d . . . . .
C72 C -0.1482(4) 0.2159(3) 0.27574(15) 0.0286(10) Uani 1 1 d . . . . .
H72 H -0.190263 0.232338 0.247292 0.034 Uiso 1 1 calc R U . . .
C73 C -0.1135(4) 0.1309(3) 0.27193(15) 0.0300(10) Uani 1 1 d . . . . .
C74 C -0.0473(4) 0.1088(3) 0.31379(16) 0.0305(10) Uani 1 1 d . . . . .
H74 H -0.018629 0.051880 0.311555 0.037 Uiso 1 1 calc R U . . .
C75 C -0.0232(4) 0.1681(3) 0.35779(16) 0.0310(11) Uani 1 1 d . . . . .
H75 H 0.021010 0.151050 0.385632 0.037 Uiso 1 1 calc R U . . .
C76 C -0.0624(4) 0.2534(3) 0.36273(15) 0.0279(10) Uani 1 1 d . . . . .
C77 C -0.0633(4) 0.3088(3) 0.40882(16) 0.0289(10) Uani 1 1 d . . . . .
C78 C -0.1549(4) 0.3626(3) 0.41013(15) 0.0281(10) Uani 1 1 d . . . . .
C79 C -0.0433(4) 0.3542(3) 0.49325(15) 0.0282(10) Uani 1 1 d . . . . .
C80 C 0.0091(4) 0.3106(3) 0.45689(15) 0.0276(10) Uani 1 1 d . . . . .
C81 C 0.1314(4) 0.2859(3) 0.47077(16) 0.0287(10) Uani 1 1 d . . . . .
C82 C 0.2220(4) 0.2804(3) 0.43954(17) 0.0356(11) Uani 1 1 d . . . . .
H82 H 0.197193 0.283958 0.406356 0.043 Uiso 1 1 calc R U . . .
C83 C 0.3450(5) 0.2700(4) 0.45632(18) 0.0436(13) Uani 1 1 d . . . . .
H83 H 0.403280 0.264901 0.434467 0.052 Uiso 1 1 calc R U . . .
C84 C 0.3860(5) 0.2669(4) 0.50555(18) 0.0411(13) Uani 1 1 d . . . . .
C85 C 0.2989(4) 0.2720(3) 0.53607(17) 0.0343(11) Uani 1 1 d . . . . .
H85 H 0.325810 0.269474 0.569281 0.041 Uiso 1 1 calc R U . . .
C86 C 0.1710(4) 0.2809(3) 0.52002(15) 0.0286(10) Uani 1 1 d . . . . .
C87 C 0.0864(4) 0.2957(3) 0.55432(15) 0.0302(10) Uani 1 1 d . . . . .
C88 C 0.0912(4) 0.2550(3) 0.59829(15) 0.0291(10) Uani 1 1 d . . . . .
C89 C 0.1434(4) 0.1764(3) 0.60260(16) 0.0353(11) Uani 1 1 d . . . . .
H89 H 0.185240 0.153705 0.577821 0.042 Uiso 1 1 calc R U . . .
C90 C 0.1357(5) 0.1315(4) 0.64162(17) 0.0418(13) Uani 1 1 d . . . . .
H90 H 0.172130 0.078535 0.643852 0.050 Uiso 1 1 calc R U . . .
C91 C 0.0742(5) 0.1641(4) 0.67803(17) 0.0431(13) Uani 1 1 d . . . . .
H91 H 0.070240 0.134229 0.705561 0.052 Uiso 1 1 calc R U . . .
C92 C 0.0198(5) 0.2386(4) 0.67421(16) 0.0390(12) Uani 1 1 d . . . . .
H92 H -0.023384 0.259383 0.698987 0.047 Uiso 1 1 calc R U . . .
C93 C 0.0259(4) 0.2861(3) 0.63421(15) 0.0303(11) Uani 1 1 d . . . . .
C94 C -0.0403(4) 0.3616(3) 0.62854(15) 0.0299(10) Uani 1 1 d . . . . .
C95 C -0.0872(4) 0.4055(3) 0.66712(16) 0.0324(11) Uani 1 1 d . . . . .
H95 H -0.074434 0.385913 0.697649 0.039 Uiso 1 1 calc R U . . .
C96 C -0.1505(4) 0.4753(3) 0.66169(16) 0.0327(11) Uani 1 1 d . . . . .
H96 H -0.182285 0.503461 0.688103 0.039 Uiso 1 1 calc R U . . .
C97 C -0.1686(4) 0.5054(3) 0.61709(16) 0.0331(11) Uani 1 1 d . . . . .
H97 H -0.212601 0.554048 0.612996 0.040 Uiso 1 1 calc R U . . .
C98 C -0.1222(4) 0.4640(3) 0.57932(16) 0.0303(10) Uani 1 1 d . . . . .
H98 H -0.132646 0.486105 0.549410 0.036 Uiso 1 1 calc R U . . .
C99 C -0.0600(4) 0.3903(3) 0.58335(15) 0.0280(10) Uani 1 1 d . . . . .
C100 C -0.0050(4) 0.3483(3) 0.54355(15) 0.0283(10) Uani 1 1 d . . . . .
C101 C -0.1555(5) 0.0620(3) 0.22419(17) 0.0369(12) Uani 1 1 d . . . . .
H10A H -0.093572 0.020981 0.222729 0.044 Uiso 1 1 calc R U . . .
H10B H -0.148235 0.098727 0.197582 0.044 Uiso 1 1 calc R U . . .
C102 C -0.2956(5) -0.0019(3) 0.21548(17) 0.0379(12) Uani 1 1 d . . . . .
H10C H -0.356606 0.038876 0.220146 0.045 Uiso 1 1 calc R U . . .
H10D H -0.319989 -0.035774 0.181321 0.045 Uiso 1 1 calc R U . . .
C103 C -0.3144(5) -0.0752(4) 0.24840(19) 0.0461(13) Uani 1 1 d . . . . .
H10E H -0.252374 -0.115291 0.244057 0.055 Uiso 1 1 calc R U . . .
H10F H -0.290984 -0.041178 0.282528 0.055 Uiso 1 1 calc R U . . .
C104 C -0.4513(6) -0.1391(4) 0.2397(2) 0.0554(16) Uani 1 1 d . . . . .
H10G H -0.474401 -0.172954 0.205503 0.067 Uiso 1 1 calc R U . . .
H10H H -0.513138 -0.098711 0.243796 0.067 Uiso 1 1 calc R U . . .
C105 C -0.4726(6) -0.2125(4) 0.2722(2) 0.0617(17) Uani 1 1 d . . . . .
H10I H -0.413569 -0.254655 0.266986 0.074 Uiso 1 1 calc R U . . .
H10J H -0.446076 -0.178878 0.306357 0.074 Uiso 1 1 calc R U . . .
C106 C -0.6113(7) -0.2736(5) 0.2645(3) 0.097(3) Uani 1 1 d . . . . .
H10K H -0.640999 -0.304348 0.230331 0.145 Uiso 1 1 calc R U . . .
H10L H -0.669355 -0.233734 0.273443 0.145 Uiso 1 1 calc R U . . .
H10M H -0.613917 -0.322549 0.284844 0.145 Uiso 1 1 calc R U . . .
C107 C 0.5233(5) 0.2571(5) 0.5243(2) 0.0588(17) Uani 1 1 d . . . . .
H10N H 0.583110 0.287006 0.504152 0.071 Uiso 0.633(13) 1 calc R U P A 1
H10O H 0.553912 0.294210 0.557794 0.071 Uiso 0.633(13) 1 calc R U P A 1
H10P H 0.580231 0.319351 0.542513 0.071 Uiso 0.367(13) 1 calc R U P A 2
H10Q H 0.563260 0.236299 0.496802 0.071 Uiso 0.367(13) 1 calc R U P A 2
C108 C 0.5366(11) 0.1671(10) 0.5250(7) 0.115(4) Uani 0.633(13) 1 d . . P A 1
H10R H 0.499344 0.128303 0.492219 0.138 Uiso 0.633(13) 1 calc R U P A 1
H10S H 0.483053 0.139012 0.547538 0.138 Uiso 0.633(13) 1 calc R U P A 1
C109 C 0.6742(12) 0.1592(10) 0.5398(7) 0.115(4) Uani 0.633(13) 1 d . . P A 1
H10T H 0.725846 0.182581 0.515813 0.138 Uiso 0.633(13) 1 calc R U P A 1
H10U H 0.713791 0.202068 0.571476 0.138 Uiso 0.633(13) 1 calc R U P A 1
C110 C 0.6878(13) 0.0654(10) 0.5441(7) 0.115(4) Uani 0.633(13) 1 d . . P A 1
H11A H 0.614210 0.037102 0.559467 0.138 Uiso 0.633(13) 1 calc R U P A 1
H11B H 0.667331 0.029530 0.510427 0.138 Uiso 0.633(13) 1 calc R U P A 1
C111 C 0.7948(13) 0.0402(12) 0.5666(7) 0.115(4) Uani 0.633(13) 1 d . . P A 1
H11C H 0.865658 0.099900 0.578563 0.138 Uiso 0.633(13) 1 calc R U P A 1
H11D H 0.770413 0.016090 0.595736 0.138 Uiso 0.633(13) 1 calc R U P A 1
C112 C 0.8494(11) -0.0234(10) 0.5441(6) 0.115(4) Uani 0.633(13) 1 d . . P A 1
H11E H 0.931706 -0.024154 0.564882 0.173 Uiso 0.633(13) 1 calc R U P A 1
H11F H 0.867958 -0.005383 0.513407 0.173 Uiso 0.633(13) 1 calc R U P A 1
H11G H 0.788226 -0.087076 0.537484 0.173 Uiso 0.633(13) 1 calc R U P A 1
C113 C 0.5106(18) 0.1745(15) 0.5616(8) 0.070(4) Uani 0.367(13) 1 d . . P A 2
H11H H 0.474416 0.198257 0.589605 0.084 Uiso 0.367(13) 1 calc R U P A 2
H11I H 0.446545 0.114808 0.543612 0.084 Uiso 0.367(13) 1 calc R U P A 2
C114 C 0.6427(17) 0.1503(14) 0.5814(8) 0.070(4) Uani 0.367(13) 1 d . . P A 2
H11J H 0.706291 0.208074 0.601547 0.084 Uiso 0.367(13) 1 calc R U P A 2
H11K H 0.626154 0.100919 0.601732 0.084 Uiso 0.367(13) 1 calc R U P A 2
C115 C 0.700(2) 0.1133(16) 0.5374(8) 0.070(4) Uani 0.367(13) 1 d . . P A 2
H11L H 0.729687 0.168388 0.521689 0.084 Uiso 0.367(13) 1 calc R U P A 2
H11M H 0.625634 0.067794 0.513940 0.084 Uiso 0.367(13) 1 calc R U P A 2
C116 C 0.825(2) 0.0593(17) 0.5448(8) 0.070(4) Uani 0.367(13) 1 d . . P A 2
H11N H 0.899978 0.106769 0.566947 0.084 Uiso 0.367(13) 1 calc R U P A 2
H11O H 0.796552 0.007460 0.562745 0.084 Uiso 0.367(13) 1 calc R U P A 2
C117 C 0.8648(19) 0.0289(16) 0.5156(7) 0.070(4) Uani 0.367(13) 1 d . . P A 2
H11P H 0.933451 -0.000315 0.528707 0.105 Uiso 0.367(13) 1 calc R U P A 2
H11Q H 0.902779 0.079085 0.498582 0.105 Uiso 0.367(13) 1 calc R U P A 2
H11R H 0.794344 -0.019877 0.492808 0.105 Uiso 0.367(13) 1 calc R U P A 2
C1W C -0.5735(5) 0.7577(4) -0.17351(19) 0.0504(15) Uani 1 1 d . . . . .
H1WA H -0.532024 0.793965 -0.196026 0.076 Uiso 1 1 calc R U . . .
H1WB H -0.568316 0.801075 -0.143211 0.076 Uiso 1 1 calc R U . . .
H1WC H -0.666186 0.727065 -0.188146 0.076 Uiso 1 1 calc R U . . .
C2W C -0.5023(5) 0.6818(4) -0.16284(18) 0.0432(13) Uani 1 1 d . . . . .
H2WA H -0.549523 0.641601 -0.142560 0.052 Uiso 1 1 calc R U . . .
H2WB H -0.503784 0.640295 -0.193730 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C23 1.739(4) . ?
S1 C22 1.742(4) . ?
O1W C2W 1.420(6) . ?
O1W H1W 0.8400 . ?
S2 C79 1.729(4) . ?
S2 C78 1.738(4) . ?
C1 C2 1.389(6) . ?
C1 C6 1.403(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(6) . ?
C5 C10 1.466(5) . ?
C6 C7 1.476(5) . ?
C7 C8 1.406(5) . ?
C7 C22 1.436(6) . ?
C8 C9 1.442(6) . ?
C8 C15 1.458(5) . ?
C9 C10 1.413(5) . ?
C9 C14 1.415(5) . ?
C10 C11 1.403(6) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.413(6) . ?
C15 C16 1.417(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(6) . ?
C17 C45 1.514(6) . ?
C18 C19 1.371(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.451(6) . ?
C21 C22 1.394(5) . ?
C21 C24 1.431(6) . ?
C23 C24 1.387(5) . ?
C23 C28 1.444(6) . ?
C24 C25 1.448(5) . ?
C25 C44 1.410(5) . ?
C25 C26 1.413(6) . ?
C26 C41 1.422(6) . ?
C26 C27 1.464(5) . ?
C27 C28 1.398(6) . ?
C27 C40 1.455(6) . ?
C28 C29 1.459(6) . ?
C29 C34 1.404(6) . ?
C29 C30 1.419(6) . ?
C30 C31 1.365(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.454(6) . ?
C35 C36 1.402(6) . ?
C35 C40 1.411(6) . ?
C36 C37 1.365(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.379(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(6) . ?
C42 C51 1.511(6) . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.526(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.514(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.513(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.522(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.528(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.519(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.517(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.541(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.481(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.363(6) . ?
C57 C62 1.408(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.405(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.403(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.419(6) . ?
C61 C66 1.462(6) . ?
C62 C63 1.454(6) . ?
C63 C64 1.389(6) . ?
C63 C78 1.440(6) . ?
C64 C71 1.456(6) . ?
C64 C65 1.464(6) . ?
C65 C66 1.409(6) . ?
C65 C70 1.413(6) . ?
C66 C67 1.405(6) . ?
C67 C68 1.372(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.407(6) . ?
C71 C76 1.426(6) . ?
C72 C73 1.373(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.402(6) . ?
C73 C101 1.508(6) . ?
C74 C75 1.368(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.403(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.442(6) . ?
C77 C78 1.389(6) . ?
C77 C80 1.452(6) . ?
C79 C80 1.394(6) . ?
C79 C100 1.443(6) . ?
C80 C81 1.441(6) . ?
C81 C86 1.413(6) . ?
C81 C82 1.415(6) . ?
C82 C83 1.370(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.408(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.370(6) . ?
C84 C107 1.521(7) . ?
C85 C86 1.407(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.452(6) . ?
C87 C100 1.398(6) . ?
C87 C88 1.456(6) . ?
C88 C89 1.401(6) . ?
C88 C93 1.402(6) . ?
C89 C90 1.369(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.393(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.358(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.414(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.458(6) . ?
C94 C99 1.405(6) . ?
C94 C95 1.407(6) . ?
C95 C96 1.362(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.398(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.371(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.400(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.474(6) . ?
C101 C102 1.527(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.519(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.500(7) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.514(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.503(8) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C107 C108 1.361(14) . ?
C107 C113 1.71(2) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 C109 1.494(15) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C110 1.43(2) . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C110 C111 1.369(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.347(17) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 C114 1.57(2) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 C115 1.55(3) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.70(3) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 C117 1.08(2) . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C1W C2W 1.522(7) . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?

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
C23 S1 C22 92.85(19) . . ?
C2W O1W H1W 109.5 . . ?
C79 S2 C78 92.4(2) . . ?
C2 C1 C6 121.8(4) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C10 121.1(4) . . ?
C6 C5 C10 119.5(3) . . ?
C1 C6 C5 117.8(4) . . ?
C1 C6 C7 122.3(4) . . ?
C5 C6 C7 119.7(3) . . ?
C8 C7 C22 117.1(3) . . ?
C8 C7 C6 118.7(4) . . ?
C22 C7 C6 124.1(3) . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 C15 118.3(4) . . ?
C9 C8 C15 122.6(3) . . ?
C10 C9 C14 117.1(4) . . ?
C10 C9 C8 120.9(3) . . ?
C14 C9 C8 121.5(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 C5 121.3(4) . . ?
C9 C10 C5 118.8(4) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 122.1(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C20 C15 C16 118.0(4) . . ?
C20 C15 C8 120.2(4) . . ?
C16 C15 C8 121.3(4) . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 C45 121.8(4) . . ?
C18 C17 C45 119.2(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.6(4) . . ?
C15 C20 C21 117.8(4) . . ?
C19 C20 C21 122.0(4) . . ?
C22 C21 C24 112.6(3) . . ?
C22 C21 C20 117.9(4) . . ?
C24 C21 C20 128.7(4) . . ?
C21 C22 C7 122.4(4) . . ?
C21 C22 S1 110.3(3) . . ?
C7 C22 S1 127.2(3) . . ?
C24 C23 C28 122.6(4) . . ?
C24 C23 S1 110.3(3) . . ?
C28 C23 S1 126.6(3) . . ?
C23 C24 C21 113.2(4) . . ?
C23 C24 C25 117.3(4) . . ?
C21 C24 C25 129.3(4) . . ?
C44 C25 C26 119.1(4) . . ?
C44 C25 C24 121.9(4) . . ?
C26 C25 C24 118.5(4) . . ?
C25 C26 C41 118.3(4) . . ?
C25 C26 C27 119.3(4) . . ?
C41 C26 C27 121.9(4) . . ?
C28 C27 C40 119.1(4) . . ?
C28 C27 C26 118.5(4) . . ?
C40 C27 C26 122.4(4) . . ?
C27 C28 C23 116.6(4) . . ?
C27 C28 C29 119.2(4) . . ?
C23 C28 C29 124.0(4) . . ?
C34 C29 C30 118.0(4) . . ?
C34 C29 C28 119.9(4) . . ?
C30 C29 C28 121.9(4) . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 118.7(4) . . ?
C33 C34 C35 121.6(4) . . ?
C29 C34 C35 119.7(4) . . ?
C36 C35 C40 118.4(4) . . ?
C36 C35 C34 122.0(4) . . ?
C40 C35 C34 119.6(4) . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 119.3(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 118.5(4) . . ?
C35 C40 C27 119.9(4) . . ?
C39 C40 C27 121.0(4) . . ?
C42 C41 C26 121.8(4) . . ?
C42 C41 H41 119.1 . . ?
C26 C41 H41 119.1 . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 C51 121.1(4) . . ?
C43 C42 C51 120.0(4) . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C25 120.9(4) . . ?
C43 C44 H44 119.5 . . ?
C25 C44 H44 119.5 . . ?
C17 C45 C46 111.9(4) . . ?
C17 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C17 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 112.9(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 112.2(4) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C49 C48 C47 114.8(4) . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 112.4(5) . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C50 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C51 C52 113.3(4) . . ?
C42 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
C42 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 111.2(4) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 115.2(4) . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C52 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 113.1(4) . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 114.7(5) . . ?
C56 C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 122.5(4) . . ?
C58 C57 H57 118.7 . . ?
C62 C57 H57 118.7 . . ?
C57 C58 C59 119.6(4) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C61 121.9(4) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C62 118.9(4) . . ?
C60 C61 C66 121.5(4) . . ?
C62 C61 C66 119.6(4) . . ?
C57 C62 C61 117.6(4) . . ?
C57 C62 C63 122.8(4) . . ?
C61 C62 C63 119.5(4) . . ?
C64 C63 C78 116.2(4) . . ?
C64 C63 C62 119.3(4) . . ?
C78 C63 C62 124.3(4) . . ?
C63 C64 C71 118.4(4) . . ?
C63 C64 C65 119.1(4) . . ?
C71 C64 C65 122.5(4) . . ?
C66 C65 C70 118.4(4) . . ?
C66 C65 C64 120.1(4) . . ?
C70 C65 C64 121.0(4) . . ?
C67 C66 C65 118.8(4) . . ?
C67 C66 C61 122.2(4) . . ?
C65 C66 C61 119.0(4) . . ?
C68 C67 C66 121.4(4) . . ?
C68 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C67 C68 C69 119.9(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 121.3(4) . . ?
C69 C70 H70 119.3 . . ?
C65 C70 H70 119.3 . . ?
C72 C71 C76 118.3(4) . . ?
C72 C71 C64 121.7(4) . . ?
C76 C71 C64 119.5(4) . . ?
C73 C72 C71 122.5(4) . . ?
C73 C72 H72 118.7 . . ?
C71 C72 H72 118.7 . . ?
C72 C73 C74 118.3(4) . . ?
C72 C73 C101 119.4(4) . . ?
C74 C73 C101 122.2(4) . . ?
C75 C74 C73 121.0(4) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 121.5(4) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 118.3(4) . . ?
C75 C76 C77 123.7(4) . . ?
C71 C76 C77 117.3(4) . . ?
C78 C77 C76 117.7(4) . . ?
C78 C77 C80 112.2(4) . . ?
C76 C77 C80 129.8(4) . . ?
C77 C78 C63 122.7(4) . . ?
C77 C78 S2 111.3(3) . . ?
C63 C78 S2 125.4(3) . . ?
C80 C79 C100 121.8(4) . . ?
C80 C79 S2 111.6(3) . . ?
C100 C79 S2 126.2(3) . . ?
C79 C80 C81 118.1(4) . . ?
C79 C80 C77 111.8(4) . . ?
C81 C80 C77 129.5(4) . . ?
C86 C81 C82 118.3(4) . . ?
C86 C81 C80 117.8(4) . . ?
C82 C81 C80 123.2(4) . . ?
C83 C82 C81 121.2(4) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 120.8(5) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C85 C84 C83 118.4(4) . . ?
C85 C84 C107 120.8(5) . . ?
C83 C84 C107 120.8(5) . . ?
C84 C85 C86 122.4(4) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C85 C86 C81 118.9(4) . . ?
C85 C86 C87 120.7(4) . . ?
C81 C86 C87 120.1(4) . . ?
C100 C87 C86 118.3(4) . . ?
C100 C87 C88 119.6(4) . . ?
C86 C87 C88 122.1(4) . . ?
C89 C88 C93 118.8(4) . . ?
C89 C88 C87 121.4(4) . . ?
C93 C88 C87 119.2(4) . . ?
C90 C89 C88 121.7(5) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C89 C90 C91 119.5(5) . . ?
C89 C90 H90 120.2 . . ?
C91 C90 H90 120.2 . . ?
C92 C91 C90 120.0(5) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 121.6(4) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C88 C93 C92 118.3(4) . . ?
C88 C93 C94 120.2(4) . . ?
C92 C93 C94 121.4(4) . . ?
C99 C94 C95 119.2(4) . . ?
C99 C94 C93 119.4(4) . . ?
C95 C94 C93 121.4(4) . . ?
C96 C95 C94 121.5(4) . . ?
C96 C95 H95 119.3 . . ?
C94 C95 H95 119.3 . . ?
C95 C96 C97 119.8(4) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C98 C97 C96 119.4(4) . . ?
C98 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
C97 C98 C99 122.2(4) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C98 C99 C94 117.9(4) . . ?
C98 C99 C100 122.4(4) . . ?
C94 C99 C100 119.4(4) . . ?
C87 C100 C79 117.0(4) . . ?
C87 C100 C99 118.6(4) . . ?
C79 C100 C99 124.3(4) . . ?
C73 C101 C102 114.5(4) . . ?
C73 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
C73 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C103 C102 C101 114.3(4) . . ?
C103 C102 H10C 108.7 . . ?
C101 C102 H10C 108.7 . . ?
C103 C102 H10D 108.7 . . ?
C101 C102 H10D 108.7 . . ?
H10C C102 H10D 107.6 . . ?
C104 C103 C102 114.7(4) . . ?
C104 C103 H10E 108.6 . . ?
C102 C103 H10E 108.6 . . ?
C104 C103 H10F 108.6 . . ?
C102 C103 H10F 108.6 . . ?
H10E C103 H10F 107.6 . . ?
C103 C104 C105 115.6(4) . . ?
C103 C104 H10G 108.4 . . ?
C105 C104 H10G 108.4 . . ?
C103 C104 H10H 108.4 . . ?
C105 C104 H10H 108.4 . . ?
H10G C104 H10H 107.4 . . ?
C106 C105 C104 115.3(5) . . ?
C106 C105 H10I 108.5 . . ?
C104 C105 H10I 108.5 . . ?
C106 C105 H10J 108.5 . . ?
C104 C105 H10J 108.5 . . ?
H10I C105 H10J 107.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C108 C107 C84 117.0(7) . . ?
C84 C107 C113 108.6(7) . . ?
C108 C107 H10N 108.0 . . ?
C84 C107 H10N 108.0 . . ?
C108 C107 H10O 108.0 . . ?
C84 C107 H10O 108.0 . . ?
H10N C107 H10O 107.3 . . ?
C84 C107 H10P 110.0 . . ?
C113 C107 H10P 110.0 . . ?
C84 C107 H10Q 110.0 . . ?
C113 C107 H10Q 110.0 . . ?
H10P C107 H10Q 108.4 . . ?
C107 C108 C109 115.8(11) . . ?
C107 C108 H10R 108.3 . . ?
C109 C108 H10R 108.3 . . ?
C107 C108 H10S 108.3 . . ?
C109 C108 H10S 108.3 . . ?
H10R C108 H10S 107.4 . . ?
C110 C109 C108 116.0(12) . . ?
C110 C109 H10T 108.3 . . ?
C108 C109 H10T 108.3 . . ?
C110 C109 H10U 108.3 . . ?
C108 C109 H10U 108.3 . . ?
H10T C109 H10U 107.4 . . ?
C111 C110 C109 128.4(12) . . ?
C111 C110 H11A 105.2 . . ?
C109 C110 H11A 105.2 . . ?
C111 C110 H11B 105.2 . . ?
C109 C110 H11B 105.2 . . ?
H11A C110 H11B 105.9 . . ?
C112 C111 C110 122.7(14) . . ?
C112 C111 H11C 106.6 . . ?
C110 C111 H11C 106.6 . . ?
C112 C111 H11D 106.6 . . ?
C110 C111 H11D 106.6 . . ?
H11C C111 H11D 106.6 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C114 C113 C107 115.3(14) . . ?
C114 C113 H11H 108.5 . . ?
C107 C113 H11H 108.5 . . ?
C114 C113 H11I 108.5 . . ?
C107 C113 H11I 108.5 . . ?
H11H C113 H11I 107.5 . . ?
C115 C114 C113 108.5(15) . . ?
C115 C114 H11J 110.0 . . ?
C113 C114 H11J 110.0 . . ?
C115 C114 H11K 110.0 . . ?
C113 C114 H11K 110.0 . . ?
H11J C114 H11K 108.4 . . ?
C114 C115 C116 121.3(15) . . ?
C114 C115 H11L 107.0 . . ?
C116 C115 H11L 107.0 . . ?
C114 C115 H11M 107.0 . . ?
C116 C115 H11M 107.0 . . ?
H11L C115 H11M 106.7 . . ?
C117 C116 C115 125(2) . . ?
C117 C116 H11N 106.2 . . ?
C115 C116 H11N 106.2 . . ?
C117 C116 H11O 106.2 . . ?
C115 C116 H11O 106.2 . . ?
H11N C116 H11O 106.4 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C2W C1W H1WA 109.5 . . ?
C2W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
C2W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
O1W C2W C1W 112.2(4) . . ?
O1W C2W H2WA 109.2 . . ?
C1W C2W H2WA 109.2 . . ?
O1W C2W H2WB 109.2 . . ?
C1W C2W H2WB 109.2 . . ?
H2WA C2W H2WB 107.9 . . ?

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 1.8(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C3 C4 C5 C10 -178.3(4) . . . . ?
C2 C1 C6 C5 -3.0(6) . . . . ?
C2 C1 C6 C7 -178.1(4) . . . . ?
C4 C5 C6 C1 2.7(6) . . . . ?
C10 C5 C6 C1 179.6(4) . . . . ?
C4 C5 C6 C7 178.0(4) . . . . ?
C10 C5 C6 C7 -5.1(6) . . . . ?
C1 C6 C7 C8 163.9(4) . . . . ?
C5 C6 C7 C8 -11.2(6) . . . . ?
C1 C6 C7 C22 -18.8(6) . . . . ?
C5 C6 C7 C22 166.2(4) . . . . ?
C22 C7 C8 C9 -157.1(4) . . . . ?
C6 C7 C8 C9 20.5(5) . . . . ?
C22 C7 C8 C15 20.6(5) . . . . ?
C6 C7 C8 C15 -161.8(4) . . . . ?
C7 C8 C9 C10 -13.9(6) . . . . ?
C15 C8 C9 C10 168.6(4) . . . . ?
C7 C8 C9 C14 157.7(4) . . . . ?
C15 C8 C9 C14 -19.9(6) . . . . ?
C14 C9 C10 C11 2.9(6) . . . . ?
C8 C9 C10 C11 174.8(4) . . . . ?
C14 C9 C10 C5 -174.4(4) . . . . ?
C8 C9 C10 C5 -2.5(6) . . . . ?
C4 C5 C10 C11 11.5(6) . . . . ?
C6 C5 C10 C11 -165.4(4) . . . . ?
C4 C5 C10 C9 -171.2(4) . . . . ?
C6 C5 C10 C9 11.9(6) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C5 C10 C11 C12 174.8(4) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C10 C9 C14 C13 -1.9(6) . . . . ?
C8 C9 C14 C13 -173.7(4) . . . . ?
C7 C8 C15 C20 -21.8(6) . . . . ?
C9 C8 C15 C20 155.8(4) . . . . ?
C7 C8 C15 C16 150.7(4) . . . . ?
C9 C8 C15 C16 -31.7(6) . . . . ?
C20 C15 C16 C17 -1.2(6) . . . . ?
C8 C15 C16 C17 -173.9(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C15 C16 C17 C45 -179.4(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C45 C17 C18 C19 -179.3(4) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
C8 C15 C20 C19 173.1(4) . . . . ?
C16 C15 C20 C21 -170.8(4) . . . . ?
C8 C15 C20 C21 2.0(6) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C18 C19 C20 C21 171.7(4) . . . . ?
C15 C20 C21 C22 18.1(5) . . . . ?
C19 C20 C21 C22 -152.8(4) . . . . ?
C15 C20 C21 C24 -172.9(4) . . . . ?
C19 C20 C21 C24 16.3(6) . . . . ?
C24 C21 C22 C7 169.7(4) . . . . ?
C20 C21 C22 C7 -19.5(6) . . . . ?
C24 C21 C22 S1 -6.8(4) . . . . ?
C20 C21 C22 S1 164.0(3) . . . . ?
C8 C7 C22 C21 -0.2(6) . . . . ?
C6 C7 C22 C21 -177.6(4) . . . . ?
C8 C7 C22 S1 175.7(3) . . . . ?
C6 C7 C22 S1 -1.7(6) . . . . ?
C23 S1 C22 C21 2.0(3) . . . . ?
C23 S1 C22 C7 -174.3(4) . . . . ?
C22 S1 C23 C24 3.4(3) . . . . ?
C22 S1 C23 C28 -168.7(4) . . . . ?
C28 C23 C24 C21 164.6(4) . . . . ?
S1 C23 C24 C21 -7.9(4) . . . . ?
C28 C23 C24 C25 -19.9(6) . . . . ?
S1 C23 C24 C25 167.6(3) . . . . ?
C22 C21 C24 C23 9.6(5) . . . . ?
C20 C21 C24 C23 -159.8(4) . . . . ?
C22 C21 C24 C25 -165.2(4) . . . . ?
C20 C21 C24 C25 25.3(7) . . . . ?
C23 C24 C25 C44 -152.0(4) . . . . ?
C21 C24 C25 C44 22.7(7) . . . . ?
C23 C24 C25 C26 19.6(6) . . . . ?
C21 C24 C25 C26 -165.7(4) . . . . ?
C44 C25 C26 C41 0.7(6) . . . . ?
C24 C25 C26 C41 -171.1(4) . . . . ?
C44 C25 C26 C27 172.9(4) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C25 C26 C27 C28 -22.9(6) . . . . ?
C41 C26 C27 C28 149.0(4) . . . . ?
C25 C26 C27 C40 155.8(4) . . . . ?
C41 C26 C27 C40 -32.2(6) . . . . ?
C40 C27 C28 C23 -155.9(4) . . . . ?
C26 C27 C28 C23 22.9(5) . . . . ?
C40 C27 C28 C29 19.7(6) . . . . ?
C26 C27 C28 C29 -161.5(4) . . . . ?
C24 C23 C28 C27 -1.6(6) . . . . ?
S1 C23 C28 C27 169.6(3) . . . . ?
C24 C23 C28 C29 -177.0(4) . . . . ?
S1 C23 C28 C29 -5.8(6) . . . . ?
C27 C28 C29 C34 -12.7(6) . . . . ?
C23 C28 C29 C34 162.6(4) . . . . ?
C27 C28 C29 C30 161.6(4) . . . . ?
C23 C28 C29 C30 -23.2(6) . . . . ?
C34 C29 C30 C31 -2.5(6) . . . . ?
C28 C29 C30 C31 -176.9(4) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 2.0(7) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C29 -2.6(6) . . . . ?
C32 C33 C34 C35 177.3(4) . . . . ?
C30 C29 C34 C33 4.0(6) . . . . ?
C28 C29 C34 C33 178.5(4) . . . . ?
C30 C29 C34 C35 -176.0(4) . . . . ?
C28 C29 C34 C35 -1.5(6) . . . . ?
C33 C34 C35 C36 10.7(6) . . . . ?
C29 C34 C35 C36 -169.4(4) . . . . ?
C33 C34 C35 C40 -171.6(4) . . . . ?
C29 C34 C35 C40 8.4(6) . . . . ?
C40 C35 C36 C37 -2.2(6) . . . . ?
C34 C35 C36 C37 175.6(4) . . . . ?
C35 C36 C37 C38 -1.4(7) . . . . ?
C36 C37 C38 C39 1.9(7) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C36 C35 C40 C39 5.2(6) . . . . ?
C34 C35 C40 C39 -172.6(4) . . . . ?
C36 C35 C40 C27 176.5(4) . . . . ?
C34 C35 C40 C27 -1.4(6) . . . . ?
C38 C39 C40 C35 -4.9(6) . . . . ?
C38 C39 C40 C27 -176.0(4) . . . . ?
C28 C27 C40 C35 -12.8(6) . . . . ?
C26 C27 C40 C35 168.5(4) . . . . ?
C28 C27 C40 C39 158.2(4) . . . . ?
C26 C27 C40 C39 -20.5(6) . . . . ?
C25 C26 C41 C42 -1.5(6) . . . . ?
C27 C26 C41 C42 -173.5(4) . . . . ?
C26 C41 C42 C43 0.4(6) . . . . ?
C26 C41 C42 C51 178.4(4) . . . . ?
C41 C42 C43 C44 1.5(6) . . . . ?
C51 C42 C43 C44 -176.5(4) . . . . ?
C42 C43 C44 C25 -2.3(7) . . . . ?
C26 C25 C44 C43 1.2(6) . . . . ?
C24 C25 C44 C43 172.7(4) . . . . ?
C16 C17 C45 C46 87.7(5) . . . . ?
C18 C17 C45 C46 -92.5(5) . . . . ?
C17 C45 C46 C47 170.2(4) . . . . ?
C45 C46 C47 C48 176.5(4) . . . . ?
C46 C47 C48 C49 -170.6(4) . . . . ?
C47 C48 C49 C50 172.8(5) . . . . ?
C41 C42 C51 C52 99.3(5) . . . . ?
C43 C42 C51 C52 -82.7(5) . . . . ?
C42 C51 C52 C53 175.8(4) . . . . ?
C51 C52 C53 C54 174.6(4) . . . . ?
C52 C53 C54 C55 174.9(5) . . . . ?
C53 C54 C55 C56 170.3(5) . . . . ?
C62 C57 C58 C59 -1.0(7) . . . . ?
C57 C58 C59 C60 2.2(7) . . . . ?
C58 C59 C60 C61 -0.4(7) . . . . ?
C59 C60 C61 C62 -2.7(7) . . . . ?
C59 C60 C61 C66 176.1(4) . . . . ?
C58 C57 C62 C61 -2.0(7) . . . . ?
C58 C57 C62 C63 -177.0(4) . . . . ?
C60 C61 C62 C57 3.8(6) . . . . ?
C66 C61 C62 C57 -175.0(4) . . . . ?
C60 C61 C62 C63 179.0(4) . . . . ?
C66 C61 C62 C63 0.2(6) . . . . ?
C57 C62 C63 C64 159.0(4) . . . . ?
C61 C62 C63 C64 -16.0(6) . . . . ?
C57 C62 C63 C78 -24.2(7) . . . . ?
C61 C62 C63 C78 160.8(4) . . . . ?
C78 C63 C64 C71 24.5(6) . . . . ?
C62 C63 C64 C71 -158.4(4) . . . . ?
C78 C63 C64 C65 -155.8(4) . . . . ?
C62 C63 C64 C65 21.2(6) . . . . ?
C63 C64 C65 C66 -11.0(6) . . . . ?
C71 C64 C65 C66 168.6(4) . . . . ?
C63 C64 C65 C70 160.6(4) . . . . ?
C71 C64 C65 C70 -19.7(6) . . . . ?
C70 C65 C66 C67 1.5(6) . . . . ?
C64 C65 C66 C67 173.4(4) . . . . ?
C70 C65 C66 C61 -176.5(4) . . . . ?
C64 C65 C66 C61 -4.6(6) . . . . ?
C60 C61 C66 C67 13.2(7) . . . . ?
C62 C61 C66 C67 -168.1(4) . . . . ?
C60 C61 C66 C65 -168.9(4) . . . . ?
C62 C61 C66 C65 9.9(6) . . . . ?
C65 C66 C67 C68 0.4(7) . . . . ?
C61 C66 C67 C68 178.3(4) . . . . ?
C66 C67 C68 C69 -1.8(7) . . . . ?
C67 C68 C69 C70 1.3(7) . . . . ?
C68 C69 C70 C65 0.7(7) . . . . ?
C66 C65 C70 C69 -2.1(6) . . . . ?
C64 C65 C70 C69 -173.9(4) . . . . ?
C63 C64 C71 C72 144.5(4) . . . . ?
C65 C64 C71 C72 -35.2(6) . . . . ?
C63 C64 C71 C76 -26.6(6) . . . . ?
C65 C64 C71 C76 153.7(4) . . . . ?
C76 C71 C72 C73 -0.8(7) . . . . ?
C64 C71 C72 C73 -172.0(4) . . . . ?
C71 C72 C73 C74 -2.3(7) . . . . ?
C71 C72 C73 C101 173.6(4) . . . . ?
C72 C73 C74 C75 3.1(7) . . . . ?
C101 C73 C74 C75 -172.7(4) . . . . ?
C73 C74 C75 C76 -0.7(7) . . . . ?
C74 C75 C76 C71 -2.5(7) . . . . ?
C74 C75 C76 C77 167.4(4) . . . . ?
C72 C71 C76 C75 3.2(6) . . . . ?
C64 C71 C76 C75 174.6(4) . . . . ?
C72 C71 C76 C77 -167.3(4) . . . . ?
C64 C71 C76 C77 4.0(6) . . . . ?
C75 C76 C77 C78 -150.9(4) . . . . ?
C71 C76 C77 C78 19.1(6) . . . . ?
C75 C76 C77 C80 21.9(7) . . . . ?
C71 C76 C77 C80 -168.1(4) . . . . ?
C76 C77 C78 C63 -21.5(6) . . . . ?
C80 C77 C78 C63 164.5(4) . . . . ?
C76 C77 C78 S2 166.9(3) . . . . ?
C80 C77 C78 S2 -7.1(5) . . . . ?
C64 C63 C78 C77 -0.8(6) . . . . ?
C62 C63 C78 C77 -177.7(4) . . . . ?
C64 C63 C78 S2 169.6(3) . . . . ?
C62 C63 C78 S2 -7.3(6) . . . . ?
C79 S2 C78 C77 3.1(4) . . . . ?
C79 S2 C78 C63 -168.2(4) . . . . ?
C78 S2 C79 C80 1.9(4) . . . . ?
C78 S2 C79 C100 -171.8(4) . . . . ?
C100 C79 C80 C81 -19.9(7) . . . . ?
S2 C79 C80 C81 166.2(3) . . . . ?
C100 C79 C80 C77 167.8(4) . . . . ?
S2 C79 C80 C77 -6.2(5) . . . . ?
C78 C77 C80 C79 8.6(6) . . . . ?
C76 C77 C80 C79 -164.5(5) . . . . ?
C78 C77 C80 C81 -162.6(5) . . . . ?
C76 C77 C80 C81 24.3(8) . . . . ?
C79 C80 C81 C86 18.1(6) . . . . ?
C77 C80 C81 C86 -171.1(4) . . . . ?
C79 C80 C81 C82 -152.2(4) . . . . ?
C77 C80 C81 C82 18.6(8) . . . . ?
C86 C81 C82 C83 0.4(7) . . . . ?
C80 C81 C82 C83 170.6(5) . . . . ?
C81 C82 C83 C84 -1.6(8) . . . . ?
C82 C83 C84 C85 1.6(8) . . . . ?
C82 C83 C84 C107 -179.0(5) . . . . ?
C83 C84 C85 C86 -0.5(8) . . . . ?
C107 C84 C85 C86 -179.9(5) . . . . ?
C84 C85 C86 C81 -0.7(7) . . . . ?
C84 C85 C86 C87 -173.8(5) . . . . ?
C82 C81 C86 C85 0.8(7) . . . . ?
C80 C81 C86 C85 -170.0(4) . . . . ?
C82 C81 C86 C87 173.9(4) . . . . ?
C80 C81 C86 C87 3.1(6) . . . . ?
C85 C86 C87 C100 149.2(4) . . . . ?
C81 C86 C87 C100 -23.8(6) . . . . ?
C85 C86 C87 C88 -32.8(7) . . . . ?
C81 C86 C87 C88 154.2(4) . . . . ?
C100 C87 C88 C89 156.9(4) . . . . ?
C86 C87 C88 C89 -21.0(7) . . . . ?
C100 C87 C88 C93 -14.0(6) . . . . ?
C86 C87 C88 C93 168.1(4) . . . . ?
C93 C88 C89 C90 -2.1(7) . . . . ?
C87 C88 C89 C90 -173.0(4) . . . . ?
C88 C89 C90 C91 0.2(7) . . . . ?
C89 C90 C91 C92 1.4(8) . . . . ?
C90 C91 C92 C93 -1.2(8) . . . . ?
C89 C88 C93 C92 2.2(6) . . . . ?
C87 C88 C93 C92 173.4(4) . . . . ?
C89 C88 C93 C94 -174.2(4) . . . . ?
C87 C88 C93 C94 -3.0(6) . . . . ?
C91 C92 C93 C88 -0.6(7) . . . . ?
C91 C92 C93 C94 175.7(5) . . . . ?
C88 C93 C94 C99 12.1(6) . . . . ?
C92 C93 C94 C99 -164.2(4) . . . . ?
C88 C93 C94 C95 -169.1(4) . . . . ?
C92 C93 C94 C95 14.6(7) . . . . ?
C99 C94 C95 C96 -0.4(7) . . . . ?
C93 C94 C95 C96 -179.2(4) . . . . ?
C94 C95 C96 C97 -0.7(7) . . . . ?
C95 C96 C97 C98 0.0(7) . . . . ?
C96 C97 C98 C99 1.8(7) . . . . ?
C97 C98 C99 C94 -2.8(7) . . . . ?
C97 C98 C99 C100 -177.4(4) . . . . ?
C95 C94 C99 C98 2.1(6) . . . . ?
C93 C94 C99 C98 -179.1(4) . . . . ?
C95 C94 C99 C100 176.8(4) . . . . ?
C93 C94 C99 C100 -4.4(6) . . . . ?
C86 C87 C100 C79 22.1(6) . . . . ?
C88 C87 C100 C79 -155.9(4) . . . . ?
C86 C87 C100 C99 -160.4(4) . . . . ?
C88 C87 C100 C99 21.6(6) . . . . ?
C80 C79 C100 C87 -0.7(7) . . . . ?
S2 C79 C100 C87 172.4(4) . . . . ?
C80 C79 C100 C99 -178.0(4) . . . . ?
S2 C79 C100 C99 -4.9(7) . . . . ?
C98 C99 C100 C87 162.1(4) . . . . ?
C94 C99 C100 C87 -12.4(6) . . . . ?
C98 C99 C100 C79 -20.6(7) . . . . ?
C94 C99 C100 C79 164.9(4) . . . . ?
C72 C73 C101 C102 -83.0(5) . . . . ?
C74 C73 C101 C102 92.7(5) . . . . ?
C73 C101 C102 C103 -68.7(6) . . . . ?
C101 C102 C103 C104 -179.2(5) . . . . ?
C102 C103 C104 C105 -179.8(5) . . . . ?
C103 C104 C105 C106 177.6(6) . . . . ?
C85 C84 C107 C108 86.8(12) . . . . ?
C83 C84 C107 C108 -92.6(12) . . . . ?
C85 C84 C107 C113 43.7(11) . . . . ?
C83 C84 C107 C113 -135.7(10) . . . . ?
C84 C107 C108 C109 175.2(11) . . . . ?
C107 C108 C109 C110 175.5(19) . . . . ?
C108 C109 C110 C111 -164.4(18) . . . . ?
C109 C110 C111 C112 -126(2) . . . . ?
C84 C107 C113 C114 175.9(12) . . . . ?
C107 C113 C114 C115 -58(2) . . . . ?
C113 C114 C115 C116 -167.3(18) . . . . ?
C114 C115 C116 C117 176(3) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_Q38ACB034_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2489352'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H48 S, C6 H14'
_chemical_formula_sum            'C62 H62 S'
_chemical_formula_weight         839.17

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'

_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                   10.7737(4)
_cell_length_b                   14.4183(7)
_cell_length_c                   15.0926(7)
_cell_angle_alpha                82.049(2)
_cell_angle_beta                 81.140(2)
_cell_angle_gamma                79.941(2)
_cell_volume                     2265.87(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.10

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151320
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13926
_reflns_number_gt                10563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0527P)²+1.4877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13926
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.09616(3) 0.46287(2) 0.10623(3) 0.01341(8) Uani 1 1 d . . . . .
C1 C 0.94548(14) 0.52642(10) 0.13333(10) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.86773(14) 0.46886(10) 0.19037(10) 0.0129(3) Uani 1 1 d . . . . .
C3 C 0.73205(14) 0.50070(10) 0.20010(10) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.68746(14) 0.59715(10) 0.17180(10) 0.0142(3) Uani 1 1 d . . . . .
C8 C 1.09964(14) 0.65636(11) -0.00100(11) 0.0155(3) Uani 1 1 d . . . . .
H8 H 1.128727 0.590036 0.002048 0.019 Uiso 1 1 calc R U . . .
C7 C 0.98372(14) 0.68950(10) 0.05092(10) 0.0137(3) Uani 1 1 d . . . . .
C6 C 0.90345(14) 0.62587(10) 0.10692(10) 0.0133(3) Uani 1 1 d . . . . .
C5 C 0.77806(14) 0.66234(10) 0.13965(10) 0.0140(3) Uani 1 1 d . . . . .
C9 C 1.17209(15) 0.71728(11) -0.05607(11) 0.0179(3) Uani 1 1 d . . . . .
H9 H 1.250354 0.692726 -0.089306 0.021 Uiso 1 1 calc R U . . .
C10 C 1.13031(16) 0.81473(11) -0.06282(11) 0.0187(3) Uani 1 1 d . . . . .
H10 H 1.179805 0.856919 -0.100539 0.022 Uiso 1 1 calc R U . . .
C12 C 0.94168(14) 0.78905(10) 0.04293(10) 0.0144(3) Uani 1 1 d . . . . .
C11 C 1.01677(15) 0.84930(11) -0.01439(11) 0.0179(3) Uani 1 1 d . . . . .
H11 H 0.988230 0.915752 -0.019792 0.021 Uiso 1 1 calc R U . . .
C13 C 0.82348(14) 0.82702(10) 0.09526(10) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.79010(16) 0.92490(11) 0.10374(12) 0.0196(3) Uani 1 1 d . . . . .
H14 H 0.843331 0.967577 0.071122 0.023 Uiso 1 1 calc R U . . .
C15 C 0.68252(16) 0.95978(11) 0.15802(12) 0.0230(3) Uani 1 1 d . . . . .
H15 H 0.661030 1.026036 0.161651 0.028 Uiso 1 1 calc R U . . .
C16 C 0.60472(16) 0.89771(12) 0.20788(12) 0.0225(3) Uani 1 1 d . . . . .
H16 H 0.531605 0.921419 0.246878 0.027 Uiso 1 1 calc R U . . .
C17 C 0.63435(15) 0.80205(11) 0.20032(11) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.581308 0.760327 0.234923 0.023 Uiso 1 1 calc R U . . .
C19 C 0.55578(14) 0.62486(11) 0.16714(11) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.525661 0.688700 0.145768 0.020 Uiso 1 1 calc R U . . .
C18 C 0.74179(14) 0.76433(10) 0.14233(10) 0.0149(3) Uani 1 1 d . . . . .
C20 C 0.46929(14) 0.56241(11) 0.19258(11) 0.0164(3) Uani 1 1 d . . . . .
C21 C 0.51519(15) 0.46765(11) 0.22231(11) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.457146 0.423887 0.240823 0.021 Uiso 1 1 calc R U . . .
C22 C 0.64292(14) 0.43749(11) 0.22494(11) 0.0160(3) Uani 1 1 d . . . . .
H22 H 0.671878 0.372738 0.243879 0.019 Uiso 1 1 calc R U . . .
C23 C 0.32917(15) 0.59554(12) 0.18827(12) 0.0201(3) Uani 1 1 d . . . . .
H23A H 0.287739 0.540023 0.185723 0.024 Uiso 1 1 calc R U . . .
H23B H 0.318722 0.638758 0.132029 0.024 Uiso 1 1 calc R U . . .
C24 C 0.26213(15) 0.64694(12) 0.26898(12) 0.0200(3) Uani 1 1 d . . . . .
H24A H 0.278204 0.605645 0.325458 0.024 Uiso 1 1 calc R U . . .
H24B H 0.298925 0.705286 0.268749 0.024 Uiso 1 1 calc R U . . .
C25 C 0.11897(15) 0.67344(12) 0.26798(12) 0.0200(3) Uani 1 1 d . . . . .
H25A H 0.102854 0.709948 0.209223 0.024 Uiso 1 1 calc R U . . .
H25B H 0.081105 0.614730 0.273707 0.024 Uiso 1 1 calc R U . . .
C26 C 0.05397(16) 0.73198(12) 0.34358(12) 0.0214(3) Uani 1 1 d . . . . .
H26A H 0.094011 0.789600 0.338659 0.026 Uiso 1 1 calc R U . . .
H26B H 0.068954 0.694637 0.402182 0.026 Uiso 1 1 calc R U . . .
C27 C -0.08915(16) 0.76199(12) 0.34341(13) 0.0245(4) Uani 1 1 d . . . . .
H27A H -0.105829 0.791353 0.282243 0.029 Uiso 1 1 calc R U . . .
H27B H -0.131718 0.705179 0.358188 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1450(2) 0.83222(15) 0.41133(16) 0.0378(5) Uani 1 1 d . . . . .
H28A H -0.105329 0.889563 0.395522 0.057 Uiso 1 1 calc R U . . .
H28B H -0.128555 0.803368 0.471959 0.057 Uiso 1 1 calc R U . . .
H28C H -0.236924 0.848878 0.410196 0.057 Uiso 1 1 calc R U . . .
C29 C 1.05845(14) 0.36111(10) 0.17336(10) 0.0128(3) Uani 1 1 d . . . . .
C30 C 0.93585(14) 0.37712(10) 0.21920(10) 0.0133(3) Uani 1 1 d . . . . .
C31 C 0.89980(14) 0.30595(10) 0.29080(10) 0.0145(3) Uani 1 1 d . . . . .
C32 C 0.97029(14) 0.21326(10) 0.29155(10) 0.0147(3) Uani 1 1 d . . . . .
C33 C 1.07614(14) 0.19278(10) 0.22045(10) 0.0142(3) Uani 1 1 d . . . . .
C34 C 1.13369(14) 0.26804(10) 0.17338(10) 0.0137(3) Uani 1 1 d . . . . .
C35 C 1.26188(14) 0.24817(10) 0.12481(10) 0.0141(3) Uani 1 1 d . . . . .
C36 C 1.34044(15) 0.31870(11) 0.09919(11) 0.0176(3) Uani 1 1 d . . . . .
H36 H 1.307790 0.381806 0.111708 0.021 Uiso 1 1 calc R U . . .
C37 C 1.46281(15) 0.29888(12) 0.05666(11) 0.0196(3) Uani 1 1 d . . . . .
H37 H 1.513153 0.347999 0.039785 0.023 Uiso 1 1 calc R U . . .
C38 C 1.51297(16) 0.20646(12) 0.03830(12) 0.0217(3) Uani 1 1 d . . . . .
H38 H 1.596987 0.192541 0.008055 0.026 Uiso 1 1 calc R U . . .
C39 C 1.43984(15) 0.13580(12) 0.06432(11) 0.0192(3) Uani 1 1 d . . . . .
H39 H 1.474547 0.073040 0.051689 0.023 Uiso 1 1 calc R U . . .
C40 C 1.31484(14) 0.15372(11) 0.10920(10) 0.0152(3) Uani 1 1 d . . . . .
C41 C 1.23979(15) 0.07794(11) 0.14038(10) 0.0161(3) Uani 1 1 d . . . . .
C42 C 1.27947(16) -0.01455(11) 0.11537(12) 0.0214(3) Uani 1 1 d . . . . .
H42 H 1.360247 -0.029095 0.080623 0.026 Uiso 1 1 calc R U . . .
C43 C 1.20431(17) -0.08392(12) 0.13998(12) 0.0236(3) Uani 1 1 d . . . . .
H43 H 1.234074 -0.146090 0.123743 0.028 Uiso 1 1 calc R U . . .
C44 C 1.08390(17) -0.06291(11) 0.18898(12) 0.0213(3) Uani 1 1 d . . . . .
H44 H 1.029500 -0.109634 0.202920 0.026 Uiso 1 1 calc R U . . .
C45 C 1.04416(15) 0.02570(11) 0.21707(11) 0.0175(3) Uani 1 1 d . . . . .
H45 H 0.962575 0.039022 0.251093 0.021 Uiso 1 1 calc R U . . .
C46 C 1.12226(15) 0.09741(10) 0.19634(10) 0.0154(3) Uani 1 1 d . . . . .
C47 C 0.94546(14) 0.14624(11) 0.36744(11) 0.0161(3) Uani 1 1 d . . . . .
H47 H 0.992520 0.083996 0.368429 0.019 Uiso 1 1 calc R U . . .
C48 C 0.85514(15) 0.16829(11) 0.44009(11) 0.0169(3) Uani 1 1 d . . . . .
C49 C 0.78705(15) 0.26116(11) 0.43828(11) 0.0185(3) Uani 1 1 d . . . . .
H49 H 0.724832 0.277705 0.487732 0.022 Uiso 1 1 calc R U . . .
C50 C 0.80926(15) 0.32809(11) 0.36616(11) 0.0167(3) Uani 1 1 d . . . . .
H50 H 0.762912 0.390461 0.366901 0.020 Uiso 1 1 calc R U . . .
C51 C 0.83054(16) 0.09590(12) 0.52031(11) 0.0199(3) Uani 1 1 d . . . . .
H51A H 0.823568 0.126225 0.576228 0.024 Uiso 1 1 calc R U . . .
H51B H 0.904298 0.044202 0.520398 0.024 Uiso 1 1 calc R U . . .
C52 C 0.70997(15) 0.05307(11) 0.52150(11) 0.0184(3) Uani 1 1 d . . . . .
H52A H 0.635778 0.104413 0.521839 0.022 Uiso 1 1 calc R U . . .
H52B H 0.716588 0.022340 0.465852 0.022 Uiso 1 1 calc R U . . .
C53 C 0.68849(15) -0.01987(11) 0.60361(11) 0.0192(3) Uani 1 1 d . . . . .
H53A H 0.763173 -0.070811 0.603027 0.023 Uiso 1 1 calc R U . . .
H53B H 0.682679 0.011166 0.658983 0.023 Uiso 1 1 calc R U . . .
C54 C 0.56910(16) -0.06436(12) 0.60765(11) 0.0210(3) Uani 1 1 d . . . . .
H54A H 0.576427 -0.098499 0.554043 0.025 Uiso 1 1 calc R U . . .
H54B H 0.494453 -0.013537 0.605668 0.025 Uiso 1 1 calc R U . . .
C55 C 0.54783(17) -0.13325(12) 0.69285(12) 0.0224(3) Uani 1 1 d . . . . .
H55A H 0.623083 -0.183550 0.694726 0.027 Uiso 1 1 calc R U . . .
H55B H 0.540854 -0.098765 0.746187 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4296(2) -0.17952(16) 0.69939(14) 0.0365(5) Uani 1 1 d . . . . .
H56A H 0.354859 -0.130259 0.695270 0.055 Uiso 1 1 calc R U . . .
H56B H 0.418922 -0.219453 0.757242 0.055 Uiso 1 1 calc R U . . .
H56C H 0.438970 -0.218623 0.649860 0.055 Uiso 1 1 calc R U . . .
C57 C 1.2211(2) 0.37389(16) 0.38020(16) 0.0386(5) Uani 1 1 d . . . . .
H57A H 1.224782 0.341127 0.326911 0.058 Uiso 1 1 calc R U . . .
H57B H 1.252727 0.328506 0.429362 0.058 Uiso 1 1 calc R U . . .
H57C H 1.274035 0.424159 0.365382 0.058 Uiso 1 1 calc R U . . .
C58 C 1.08455(19) 0.41709(15) 0.40954(14) 0.0320(4) Uani 1 1 d . . . . .
H58A H 1.033254 0.365308 0.428122 0.038 Uiso 1 1 calc R U . . .
H58B H 1.050359 0.456689 0.357064 0.038 Uiso 1 1 calc R U . . .
C59 C 1.06833(17) 0.47752(13) 0.48666(13) 0.0267(4) Uani 1 1 d . . . . .
H59A H 1.099905 0.437553 0.539857 0.032 Uiso 1 1 calc R U . . .
H59B H 1.121382 0.528331 0.468869 0.032 Uiso 1 1 calc R U . . .
C60 C 0.48289(18) 0.55286(14) 0.49592(13) 0.0287(4) Uani 1 1 d . . . . .
H60A H 0.475052 0.573994 0.556488 0.034 Uiso 1 1 calc R U . . .
H60B H 0.398799 0.571031 0.474311 0.034 Uiso 1 1 calc R U . . .
C61 C 0.57931(18) 0.60445(14) 0.43192(13) 0.0293(4) Uani 1 1 d . . . . .
H61A H 0.664670 0.582999 0.450845 0.035 Uiso 1 1 calc R U . . .
H61B H 0.582478 0.587232 0.370259 0.035 Uiso 1 1 calc R U . . .
C62 C 0.5477(2) 0.71171(14) 0.42979(14) 0.0330(4) Uani 1 1 d . . . . .
H62A H 0.616362 0.740990 0.392243 0.049 Uiso 1 1 calc R U . . .
H62B H 0.538496 0.728990 0.491286 0.049 Uiso 1 1 calc R U . . .
H62C H 0.467882 0.734232 0.404466 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C29 1.7363(15) . ?
S1 C1 1.7383(15) . ?
C1 C2 1.398(2) . ?
C1 C6 1.446(2) . ?
C2 C30 1.441(2) . ?
C2 C3 1.445(2) . ?
C3 C22 1.412(2) . ?
C3 C4 1.419(2) . ?
C4 C19 1.415(2) . ?
C4 C5 1.456(2) . ?
C8 C9 1.382(2) . ?
C8 C7 1.413(2) . ?
C8 H8 0.9500 . ?
C7 C12 1.422(2) . ?
C7 C6 1.463(2) . ?
C6 C5 1.401(2) . ?
C5 C18 1.459(2) . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(2) . ?
C10 H10 0.9500 . ?
C12 C11 1.407(2) . ?
C12 C13 1.453(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.413(2) . ?
C13 C18 1.416(2) . ?
C14 C15 1.373(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(2) . ?
C17 H17 0.9500 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(2) . ?
C20 C23 1.510(2) . ?
C21 C22 1.374(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.532(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.390(2) . ?
C29 C34 1.442(2) . ?
C30 C31 1.440(2) . ?
C31 C50 1.413(2) . ?
C31 C32 1.417(2) . ?
C32 C47 1.417(2) . ?
C32 C33 1.460(2) . ?
C33 C34 1.397(2) . ?
C33 C46 1.454(2) . ?
C34 C35 1.461(2) . ?
C35 C36 1.411(2) . ?
C35 C40 1.418(2) . ?
C36 C37 1.375(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.455(2) . ?
C41 C42 1.412(2) . ?
C41 C46 1.417(2) . ?
C42 C43 1.372(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.417(2) . ?
C45 H45 0.9500 . ?
C47 C48 1.382(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(2) . ?
C48 C51 1.508(2) . ?
C49 C50 1.372(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.529(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.527(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.526(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.522(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.518(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.520(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C59 1.519(4) 2_766 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C60 1.497(4) 2_666 ?
C60 C61 1.526(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.521(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C29 S1 C1 92.90(7) . . ?
C2 C1 C6 122.64(13) . . ?
C2 C1 S1 110.39(11) . . ?
C6 C1 S1 126.88(11) . . ?
C1 C2 C30 112.73(13) . . ?
C1 C2 C3 117.72(13) . . ?
C30 C2 C3 128.63(13) . . ?
C22 C3 C4 118.69(13) . . ?
C22 C3 C2 122.48(13) . . ?
C4 C3 C2 118.27(13) . . ?
C19 C4 C3 118.26(13) . . ?
C19 C4 C5 121.63(13) . . ?
C3 C4 C5 119.80(13) . . ?
C9 C8 C7 122.15(14) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C7 C12 117.33(13) . . ?
C8 C7 C6 122.85(13) . . ?
C12 C7 C6 119.71(13) . . ?
C5 C6 C1 116.57(13) . . ?
C5 C6 C7 119.11(13) . . ?
C1 C6 C7 124.30(13) . . ?
C6 C5 C4 119.09(13) . . ?
C6 C5 C18 119.41(13) . . ?
C4 C5 C18 121.49(13) . . ?
C8 C9 C10 119.96(14) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.40(14) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C11 C12 C7 119.26(14) . . ?
C11 C12 C13 121.11(13) . . ?
C7 C12 C13 119.61(13) . . ?
C10 C11 C12 121.88(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C14 C13 C18 118.77(14) . . ?
C14 C13 C12 121.69(14) . . ?
C18 C13 C12 119.49(13) . . ?
C15 C14 C13 121.54(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.90(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.78(15) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.67(15) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C20 C19 C4 122.43(14) . . ?
C20 C19 H19 118.8 . . ?
C4 C19 H19 118.8 . . ?
C17 C18 C13 118.21(13) . . ?
C17 C18 C5 121.38(14) . . ?
C13 C18 C5 119.91(13) . . ?
C19 C20 C21 118.33(14) . . ?
C19 C20 C23 120.64(14) . . ?
C21 C20 C23 121.03(14) . . ?
C22 C21 C20 120.85(14) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C3 121.39(14) . . ?
C21 C22 H22 119.3 . . ?
C3 C22 H22 119.3 . . ?
C20 C23 C24 113.09(13) . . ?
C20 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 112.83(14) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.83(14) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 114.36(14) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 111.74(16) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 122.62(13) . . ?
C30 C29 S1 110.96(11) . . ?
C34 C29 S1 125.85(11) . . ?
C29 C30 C31 117.35(13) . . ?
C29 C30 C2 112.35(13) . . ?
C31 C30 C2 130.10(13) . . ?
C50 C31 C32 118.75(14) . . ?
C50 C31 C30 122.36(13) . . ?
C32 C31 C30 118.31(13) . . ?
C31 C32 C47 118.44(14) . . ?
C31 C32 C33 119.47(13) . . ?
C47 C32 C33 121.65(13) . . ?
C34 C33 C46 119.11(13) . . ?
C34 C33 C32 118.51(13) . . ?
C46 C33 C32 122.37(13) . . ?
C33 C34 C29 116.60(13) . . ?
C33 C34 C35 119.14(13) . . ?
C29 C34 C35 124.21(13) . . ?
C36 C35 C40 117.88(13) . . ?
C36 C35 C34 122.20(13) . . ?
C40 C35 C34 119.70(13) . . ?
C37 C36 C35 122.00(15) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 119.91(15) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.45(15) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 121.90(15) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 118.76(14) . . ?
C39 C40 C41 121.72(14) . . ?
C35 C40 C41 119.51(13) . . ?
C42 C41 C46 118.67(15) . . ?
C42 C41 C40 121.99(14) . . ?
C46 C41 C40 119.33(13) . . ?
C43 C42 C41 121.66(15) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 119.82(15) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.89(15) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.47(15) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 118.16(14) . . ?
C41 C46 C33 120.11(14) . . ?
C45 C46 C33 121.14(14) . . ?
C48 C47 C32 122.27(14) . . ?
C48 C47 H47 118.9 . . ?
C32 C47 H47 118.9 . . ?
C47 C48 C49 118.31(14) . . ?
C47 C48 C51 121.38(14) . . ?
C49 C48 C51 120.30(14) . . ?
C50 C49 C48 120.98(14) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C31 121.23(14) . . ?
C49 C50 H50 119.4 . . ?
C31 C50 H50 119.4 . . ?
C48 C51 C52 113.70(13) . . ?
C48 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C48 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 112.10(13) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 113.92(14) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 112.23(14) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 113.91(15) . . ?
C56 C55 H55A 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C57 C58 C59 114.33(17) . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C59 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C59 C59 C58 113.6(2) 2_766 . ?
C59 C59 H59A 108.8 2_766 . ?
C58 C59 H59A 108.8 . . ?
C59 C59 H59B 108.8 2_766 . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C60 C60 C61 113.69(19) 2_666 . ?
C60 C60 H60A 108.8 2_666 . ?
C61 C60 H60A 108.8 . . ?
C60 C60 H60B 108.8 2_666 . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 112.81(15) . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
C29 S1 C1 C2 -1.91(12) . . . . ?
C29 S1 C1 C6 174.75(14) . . . . ?
C6 C1 C2 C30 -170.37(13) . . . . ?
S1 C1 C2 C30 6.46(16) . . . . ?
C6 C1 C2 C3 19.6(2) . . . . ?
S1 C1 C2 C3 -163.53(11) . . . . ?
C1 C2 C3 C22 154.97(15) . . . . ?
C30 C2 C3 C22 -13.2(2) . . . . ?
C1 C2 C3 C4 -16.3(2) . . . . ?
C30 C2 C3 C4 175.56(15) . . . . ?
C22 C3 C4 C19 -1.9(2) . . . . ?
C2 C3 C4 C19 169.67(14) . . . . ?
C22 C3 C4 C5 -175.59(14) . . . . ?
C2 C3 C4 C5 -4.0(2) . . . . ?
C9 C8 C7 C12 1.5(2) . . . . ?
C9 C8 C7 C6 177.62(15) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
S1 C1 C6 C5 -177.87(12) . . . . ?
C2 C1 C6 C7 176.96(14) . . . . ?
S1 C1 C6 C7 0.7(2) . . . . ?
C8 C7 C6 C5 -165.58(14) . . . . ?
C12 C7 C6 C5 10.4(2) . . . . ?
C8 C7 C6 C1 15.9(2) . . . . ?
C12 C7 C6 C1 -168.08(14) . . . . ?
C1 C6 C5 C4 -19.3(2) . . . . ?
C7 C6 C5 C4 162.08(14) . . . . ?
C1 C6 C5 C18 159.59(14) . . . . ?
C7 C6 C5 C18 -19.0(2) . . . . ?
C19 C4 C5 C6 -151.03(15) . . . . ?
C3 C4 C5 C6 22.4(2) . . . . ?
C19 C4 C5 C18 30.1(2) . . . . ?
C3 C4 C5 C18 -156.43(14) . . . . ?
C7 C8 C9 C10 -1.1(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
C6 C7 C12 C11 -177.04(14) . . . . ?
C8 C7 C12 C13 -179.61(14) . . . . ?
C6 C7 C12 C13 4.1(2) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C7 C12 C11 C10 -0.3(2) . . . . ?
C13 C12 C11 C10 178.50(15) . . . . ?
C11 C12 C13 C14 -11.5(2) . . . . ?
C7 C12 C13 C14 167.27(15) . . . . ?
C11 C12 C13 C18 171.28(15) . . . . ?
C7 C12 C13 C18 -9.9(2) . . . . ?
C18 C13 C14 C15 1.6(2) . . . . ?
C12 C13 C14 C15 -175.63(16) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C3 C4 C19 C20 2.7(2) . . . . ?
C5 C4 C19 C20 176.24(14) . . . . ?
C16 C17 C18 C13 3.5(2) . . . . ?
C16 C17 C18 C5 175.35(16) . . . . ?
C14 C13 C18 C17 -3.9(2) . . . . ?
C12 C13 C18 C17 173.37(14) . . . . ?
C14 C13 C18 C5 -175.91(14) . . . . ?
C12 C13 C18 C5 1.4(2) . . . . ?
C6 C5 C18 C17 -158.44(15) . . . . ?
C4 C5 C18 C17 20.4(2) . . . . ?
C6 C5 C18 C13 13.3(2) . . . . ?
C4 C5 C18 C13 -167.86(14) . . . . ?
C4 C19 C20 C21 -1.3(2) . . . . ?
C4 C19 C20 C23 178.76(15) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
C23 C20 C21 C22 179.09(15) . . . . ?
C20 C21 C22 C3 1.5(2) . . . . ?
C4 C3 C22 C21 -0.1(2) . . . . ?
C2 C3 C22 C21 -171.34(15) . . . . ?
C19 C20 C23 C24 -80.14(19) . . . . ?
C21 C20 C23 C24 99.94(18) . . . . ?
C20 C23 C24 C25 -175.56(14) . . . . ?
C23 C24 C25 C26 -175.01(14) . . . . ?
C24 C25 C26 C27 178.57(14) . . . . ?
C25 C26 C27 C28 -171.45(16) . . . . ?
C1 S1 C29 C30 -3.23(12) . . . . ?
C1 S1 C29 C34 168.22(14) . . . . ?
C34 C29 C30 C31 20.3(2) . . . . ?
S1 C29 C30 C31 -167.90(11) . . . . ?
C34 C29 C30 C2 -164.33(14) . . . . ?
S1 C29 C30 C2 7.44(16) . . . . ?
C1 C2 C30 C29 -9.09(19) . . . . ?
C3 C2 C30 C29 159.55(15) . . . . ?
C1 C2 C30 C31 165.49(15) . . . . ?
C3 C2 C30 C31 -25.9(3) . . . . ?
C29 C30 C31 C50 150.63(15) . . . . ?
C2 C30 C31 C50 -23.7(2) . . . . ?
C29 C30 C31 C32 -20.5(2) . . . . ?
C2 C30 C31 C32 165.16(15) . . . . ?
C50 C31 C32 C47 1.0(2) . . . . ?
C30 C31 C32 C47 172.39(14) . . . . ?
C50 C31 C32 C33 -171.52(14) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C31 C32 C33 C34 22.2(2) . . . . ?
C47 C32 C33 C34 -149.98(15) . . . . ?
C31 C32 C33 C46 -156.92(14) . . . . ?
C47 C32 C33 C46 30.9(2) . . . . ?
C46 C33 C34 C29 156.56(14) . . . . ?
C32 C33 C34 C29 -22.6(2) . . . . ?
C46 C33 C34 C35 -20.9(2) . . . . ?
C32 C33 C34 C35 159.86(14) . . . . ?
C30 C29 C34 C33 1.5(2) . . . . ?
S1 C29 C34 C33 -168.98(12) . . . . ?
C30 C29 C34 C35 178.91(14) . . . . ?
S1 C29 C34 C35 8.4(2) . . . . ?
C33 C34 C35 C36 -160.57(15) . . . . ?
C29 C34 C35 C36 22.1(2) . . . . ?
C33 C34 C35 C40 13.8(2) . . . . ?
C29 C34 C35 C40 -163.50(14) . . . . ?
C40 C35 C36 C37 2.9(2) . . . . ?
C34 C35 C36 C37 177.38(15) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C39 C40 C35 2.4(2) . . . . ?
C38 C39 C40 C41 -177.10(15) . . . . ?
C36 C35 C40 C39 -3.7(2) . . . . ?
C34 C35 C40 C39 -178.35(14) . . . . ?
C36 C35 C40 C41 175.73(14) . . . . ?
C34 C35 C40 C41 1.1(2) . . . . ?
C39 C40 C41 C42 -10.1(2) . . . . ?
C35 C40 C41 C42 170.41(15) . . . . ?
C39 C40 C41 C46 170.91(15) . . . . ?
C35 C40 C41 C46 -8.5(2) . . . . ?
C46 C41 C42 C43 3.4(3) . . . . ?
C40 C41 C42 C43 -175.53(16) . . . . ?
C41 C42 C43 C44 1.7(3) . . . . ?
C42 C43 C44 C45 -3.9(3) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C42 C41 C46 C45 -6.2(2) . . . . ?
C40 C41 C46 C45 172.74(14) . . . . ?
C42 C41 C46 C33 -177.57(15) . . . . ?
C40 C41 C46 C33 1.4(2) . . . . ?
C44 C45 C46 C41 4.2(2) . . . . ?
C44 C45 C46 C33 175.45(15) . . . . ?
C34 C33 C46 C41 13.5(2) . . . . ?
C32 C33 C46 C41 -167.33(14) . . . . ?
C34 C33 C46 C45 -157.55(15) . . . . ?
C32 C33 C46 C45 21.6(2) . . . . ?
C31 C32 C47 C48 0.1(2) . . . . ?
C33 C32 C47 C48 172.43(15) . . . . ?
C32 C47 C48 C49 -0.7(2) . . . . ?
C32 C47 C48 C51 -179.82(15) . . . . ?
C47 C48 C49 C50 0.3(2) . . . . ?
C51 C48 C49 C50 179.35(15) . . . . ?
C48 C49 C50 C31 0.8(2) . . . . ?
C32 C31 C50 C49 -1.4(2) . . . . ?
C30 C31 C50 C49 -172.52(15) . . . . ?
C47 C48 C51 C52 -102.69(18) . . . . ?
C49 C48 C51 C52 78.25(19) . . . . ?
C48 C51 C52 C53 179.95(14) . . . . ?
C51 C52 C53 C54 179.91(14) . . . . ?
C52 C53 C54 C55 -177.30(14) . . . . ?
C53 C54 C55 C56 -179.83(16) . . . . ?
C57 C58 C59 C59 178.3(2) . . . 2_766 ?
C60 C60 C61 C62 -175.9(2) 2_666 . . . ?

_refine_diff_density_max         0.556
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.067

