# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ale040
_database_code_depnum_ccdc_archive 'CCDC 2045572'
loop_
_audit_author_name
_audit_author_address
'Alexandra Pop'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            PAC24.5
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H72 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         913.37

_chemical_melting_point          ?

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

_cell_length_a                   10.5801(19)
_cell_length_b                   16.028(4)
_cell_length_c                   17.160(4)
_cell_angle_alpha                71.903(7)
_cell_angle_beta                 72.493(6)
_cell_angle_gamma                77.170(8)
_cell_volume                     2611.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    440
_cell_measurement_theta_min      2.9882
_cell_measurement_theta_max      26.0797
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            134242
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             12919
_reflns_number_gt                9499
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1474
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         12919
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+2.2571P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX3 2019.1-0'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'Bruker APEX3 2019.1-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.54074(5) 0.63753(4) 0.46108(3) 0.02681(13) Uani d . . . 1 . .
S S2 0.49524(5) 0.52624(4) 0.32107(4) 0.03189(14) Uani d . . . 1 . .
S S3 0.77158(6) 0.48578(4) 0.11266(3) 0.02908(14) Uani d . . . 1 . .
C C1 0.86070(19) 0.47697(13) 0.37606(12) 0.0207(4) Uani d . . . 1 . .
C C2 0.97672(19) 0.52136(13) 0.30859(12) 0.0214(4) Uani d . . . 1 . .
C C3 1.0704(2) 0.54706(14) 0.33592(13) 0.0260(4) Uani d . . . 1 . .
H H3 1.061518 0.536162 0.394856 0.031 Uiso calc U . R 1 . .
C C4 1.1770(2) 0.58856(15) 0.27778(14) 0.0274(4) Uani d . . . 1 . .
H H4 1.239671 0.605078 0.297959 0.033 Uiso calc U . R 1 . .
C C5 1.1933(2) 0.60622(15) 0.19065(14) 0.0288(5) Uani d . . . 1 . .
C C6 1.0980(2) 0.58189(16) 0.16399(14) 0.0302(5) Uani d . . . 1 . .
H H6 1.10539 0.594173 0.105073 0.036 Uiso calc U . R 1 . .
C C7 0.9914(2) 0.53966(14) 0.22212(13) 0.0257(4) Uani d . . . 1 . .
H H7 0.928404 0.523387 0.201992 0.031 Uiso calc U . R 1 . .
C C8 1.3113(2) 0.64796(19) 0.12751(16) 0.0409(6) Uani d . . . 1 . .
H H8A 1.291062 0.670435 0.071287 0.049 Uiso calc U . R 1 . .
H H8AB 1.389983 0.601257 0.123145 0.049 Uiso calc U . R 1 . .
C C9 1.3487(2) 0.72351(17) 0.14804(16) 0.0382(6) Uani d . . . 1 . .
H H9A 1.376809 0.70027 0.201789 0.046 Uiso calc U . R 1 . .
H H9AB 1.42625 0.746144 0.102878 0.046 Uiso calc U . R 1 . .
C C10 1.2365(3) 0.79928(19) 0.15626(19) 0.0479(7) Uani d . . . 1 . .
H H10A 1.158915 0.776575 0.201357 0.058 Uiso calc U . R 1 . .
H H10B 1.208445 0.822495 0.102482 0.058 Uiso calc U . R 1 . .
C C11 1.2744(3) 0.8771(2) 0.1775(2) 0.0568(8) Uani d . . . 1 . .
H H11A 1.191352 0.916379 0.196011 0.068 Uiso calc U . R 1 . .
H H11B 1.316997 0.852289 0.225497 0.068 Uiso calc U . R 1 . .
C C12 1.3680(3) 0.9321(2) 0.10459(19) 0.0549(7) Uani d . . . 1 . .
H H12A 1.321344 0.963303 0.059193 0.066 Uiso calc U . R 1 . .
H H12B 1.446414 0.892205 0.081391 0.066 Uiso calc U . R 1 . .
C C13 1.4166(4) 1.0001(2) 0.1298(2) 0.0716(11) Uani d . . . 1 . .
H H13A 1.480847 1.031306 0.081092 0.107 Uiso calc U . R 1 . .
H H13B 1.459989 0.969985 0.176192 0.107 Uiso calc U . R 1 . .
H H13C 1.340147 1.042935 0.148407 0.107 Uiso calc U . R 1 . .
C C14 0.77143(19) 0.54323(13) 0.42288(12) 0.0216(4) Uani d . . . 1 . .
C C15 0.7858(2) 0.59068(14) 0.47642(13) 0.0255(4) Uani d . . . 1 . .
H H15 0.86596 0.586661 0.492333 0.031 Uiso calc U . R 1 . .
C C16 0.6683(2) 0.64313(14) 0.50210(14) 0.0278(4) Uani d . . . 1 . .
H H16 0.658019 0.679146 0.538962 0.033 Uiso calc U . R 1 . .
C C17 0.64552(19) 0.56283(13) 0.40853(13) 0.0221(4) Uani d . . . 1 . .
C C18 0.6296(2) 0.51567(13) 0.35409(13) 0.0225(4) Uani d . . . 1 . .
C C19 0.75944(19) 0.45593(13) 0.33734(12) 0.0200(4) Uani d . . . 1 . .
C C20 0.91161(19) 0.39158(13) 0.43614(12) 0.0201(4) Uani d . . . 1 . .
C C21 1.03369(19) 0.34073(13) 0.40985(13) 0.0225(4) Uani d . . . 1 . .
H H21 1.089872 0.361744 0.355248 0.027 Uiso calc U . R 1 . .
C C22 1.0748(2) 0.25959(14) 0.46224(13) 0.0249(4) Uani d . . . 1 . .
H H22 1.158793 0.22658 0.442908 0.03 Uiso calc U . R 1 . .
C C23 0.9947(2) 0.22619(14) 0.54245(13) 0.0255(4) Uani d . . . 1 . .
C C24 0.8733(2) 0.27711(14) 0.56902(13) 0.0278(4) Uani d . . . 1 . .
H H24 0.817242 0.255762 0.623587 0.033 Uiso calc U . R 1 . .
C C25 0.8318(2) 0.35898(14) 0.51729(13) 0.0246(4) Uani d . . . 1 . .
H H25 0.748882 0.392678 0.537332 0.03 Uiso calc U . R 1 . .
C C26 1.0416(2) 0.13721(15) 0.59701(15) 0.0327(5) Uani d . . . 1 . .
H H26A 1.064247 0.092544 0.564193 0.039 Uiso calc U . R 1 . .
H H26B 0.966937 0.119122 0.646844 0.039 Uiso calc U . R 1 . .
C C27 1.1640(2) 0.13696(16) 0.62805(15) 0.0355(5) Uani d . . . 1 . .
H H27A 1.201437 0.074858 0.651299 0.043 Uiso calc U . R 1 . .
H H27B 1.233662 0.164207 0.579233 0.043 Uiso calc U . R 1 . .
C C28 1.1306(2) 0.18671(16) 0.69522(15) 0.0345(5) Uani d . . . 1 . .
H H28A 1.062546 0.158305 0.744482 0.041 Uiso calc U . R 1 . .
H H28B 1.090279 0.248179 0.672373 0.041 Uiso calc U . R 1 . .
C C29 1.2504(2) 0.18989(17) 0.72535(16) 0.0381(5) Uani d . . . 1 . .
H H29A 1.29087 0.128443 0.748041 0.046 Uiso calc U . R 1 . .
H H29B 1.318243 0.218549 0.676163 0.046 Uiso calc U . R 1 . .
C C30 1.2164(3) 0.2392(2) 0.7925(2) 0.0541(7) Uani d . . . 1 . .
H H30A 1.17036 0.299341 0.771033 0.065 Uiso calc U . R 1 . .
H H30B 1.152699 0.208259 0.84291 0.065 Uiso calc U . R 1 . .
C C31 1.3348(3) 0.2481(2) 0.8194(2) 0.0589(8) Uani d . . . 1 . .
H H31A 1.401198 0.275485 0.769581 0.088 Uiso calc U . R 1 . .
H H31B 1.374945 0.189288 0.847078 0.088 Uiso calc U . R 1 . .
H H31C 1.305091 0.285365 0.859155 0.088 Uiso calc U . R 1 . .
C C32 0.78600(19) 0.38783(13) 0.30281(12) 0.0206(4) Uani d . . . 1 . .
H H32 0.871859 0.353329 0.301002 0.025 Uiso calc U . R 1 . .
C C33 0.69477(19) 0.36054(13) 0.26692(12) 0.0208(4) Uani d . . . 1 . .
C C34 0.61730(19) 0.29104(13) 0.31549(12) 0.0198(4) Uani d . . . 1 . .
C C35 0.62902(19) 0.24267(13) 0.39851(12) 0.0218(4) Uani d . . . 1 . .
H H35 0.689431 0.257772 0.421503 0.026 Uiso calc U . R 1 . .
C C36 0.5561(2) 0.17482(13) 0.44670(13) 0.0234(4) Uani d . . . 1 . .
C C37 0.4643(2) 0.15373(14) 0.41183(13) 0.0260(4) Uani d . . . 1 . .
H H37 0.413867 0.106625 0.444 0.031 Uiso calc U . R 1 . .
C C38 0.4474(2) 0.20004(14) 0.33283(13) 0.0253(4) Uani d . . . 1 . .
H H38 0.383926 0.18522 0.312051 0.03 Uiso calc U . R 1 . .
C C39 0.52298(19) 0.26988(13) 0.28124(12) 0.0210(4) Uani d . . . 1 . .
C C40 0.5102(2) 0.31602(13) 0.19813(12) 0.0222(4) Uani d . . . 1 . .
C C41 0.5948(2) 0.37886(13) 0.14935(12) 0.0227(4) Uani d . . . 1 . .
C C42 0.6852(2) 0.40032(13) 0.18476(12) 0.0221(4) Uani d . . . 1 . .
C C43 0.6017(2) 0.43214(14) 0.06356(13) 0.0272(4) Uani d . . . 1 . .
H H43 0.549245 0.426885 0.029552 0.033 Uiso calc U . R 1 . .
C C44 0.6903(2) 0.49008(15) 0.03673(13) 0.0311(5) Uani d . . . 1 . .
H H44 0.706925 0.529528 -0.018364 0.037 Uiso calc U . R 1 . .
C C45 0.5738(2) 0.12297(14) 0.53364(13) 0.0270(4) Uani d . . . 1 . .
H H45A 0.501532 0.08554 0.562236 0.032 Uiso calc U . R 1 . .
H H45B 0.564341 0.165053 0.567463 0.032 Uiso calc U . R 1 . .
C C46 0.7086(2) 0.06395(14) 0.53202(13) 0.0260(4) Uani d . . . 1 . .
H H46A 0.780873 0.101139 0.501751 0.031 Uiso calc U . R 1 . .
H H46B 0.7168 0.020625 0.499743 0.031 Uiso calc U . R 1 . .
C C47 0.7286(2) 0.01359(14) 0.62005(13) 0.0261(4) Uani d . . . 1 . .
H H47A 0.727394 0.056684 0.651044 0.031 Uiso calc U . R 1 . .
H H47B 0.653369 -0.020646 0.651946 0.031 Uiso calc U . R 1 . .
C C48 0.8601(2) -0.04956(14) 0.61619(13) 0.0274(4) Uani d . . . 1 . .
H H48A 0.858432 -0.094129 0.587585 0.033 Uiso calc U . R 1 . .
H H48B 0.934131 -0.015378 0.580783 0.033 Uiso calc U . R 1 . .
C C49 0.8906(2) -0.09810(15) 0.70138(14) 0.0326(5) Uani d . . . 1 . .
H H49A 0.820799 -0.136186 0.735748 0.039 Uiso calc U . R 1 . .
H H49B 0.887747 -0.054238 0.731933 0.039 Uiso calc U . R 1 . .
C C50 1.0276(2) -0.15527(17) 0.69178(16) 0.0400(6) Uani d . . . 1 . .
H H50A 1.033815 -0.194989 0.656959 0.06 Uiso calc U . R 1 . .
H H50B 1.039138 -0.190518 0.747777 0.06 Uiso calc U . R 1 . .
H H50C 1.097703 -0.117035 0.664429 0.06 Uiso calc U . R 1 . .
C C51 0.4049(2) 0.30333(14) 0.16276(12) 0.0236(4) Uani d . . . 1 . .
C C52 0.4355(2) 0.25842(16) 0.10006(15) 0.0318(5) Uani d . . . 1 . .
H H52 0.524629 0.231383 0.081449 0.038 Uiso calc U . R 1 . .
C C53 0.3353(2) 0.25293(16) 0.06427(15) 0.0338(5) Uani d . . . 1 . .
H H53 0.357762 0.221992 0.021758 0.041 Uiso calc U . R 1 . .
C C54 0.2034(2) 0.29206(15) 0.08998(14) 0.0295(5) Uani d . . . 1 . .
C C55 0.1736(2) 0.33747(15) 0.15209(14) 0.0295(5) Uani d . . . 1 . .
H H55 0.08453 0.364715 0.170514 0.035 Uiso calc U . R 1 . .
C C56 0.2733(2) 0.34348(15) 0.18775(13) 0.0279(4) Uani d . . . 1 . .
H H56 0.250996 0.375338 0.229525 0.034 Uiso calc U . R 1 . .
C C57 0.0953(2) 0.28717(17) 0.05088(16) 0.0370(5) Uani d . . . 1 . .
H H57A 0.11905 0.317594 -0.010274 0.044 Uiso calc U . R 1 . .
H H57B 0.009822 0.319408 0.077149 0.044 Uiso calc U . R 1 . .
C C58 0.0749(3) 0.19297(18) 0.06138(17) 0.0440(6) Uani d . . . 1 . .
H H58A 0.065318 0.159525 0.121519 0.053 Uiso calc U . R 1 . .
H H58B 0.155279 0.163628 0.027321 0.053 Uiso calc U . R 1 . .
C C60 -0.0787(4) 0.0970(3) 0.0515(2) 0.0792(12) Uani d . . . 1 . .
H H60A 0.003757 0.060701 0.027158 0.095 Uiso calc U . R 1 . .
H H60B -0.146751 0.099709 0.021541 0.095 Uiso calc U . R 1 . .
C C61 -0.0486(3) 0.1892(2) 0.0341(2) 0.0609(9) Uani d . . . 1 . .
H H61A -0.127299 0.223907 0.063971 0.073 Uiso calc U . R 1 . .
H H61B -0.034848 0.217777 -0.027389 0.073 Uiso calc U . R 1 . .
C C62 -0.1286(4) 0.0506(2) 0.1438(2) 0.0697(10) Uani d . . . 1 . .
H H62A -0.061775 0.050702 0.173577 0.084 Uiso calc U . R 1 . .
H H62B -0.130466 -0.01211 0.147677 0.084 Uiso calc U . R 1 . .
C C63 -0.2647(4) 0.0864(3) 0.1921(3) 0.0876(13) Uani d . . . 1 . .
H H63A -0.262471 0.146171 0.195078 0.131 Uiso calc U . R 1 . .
H H63B -0.286856 0.047462 0.249581 0.131 Uiso calc U . R 1 . .
H H63C -0.332594 0.088857 0.162965 0.131 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C17 . 1.719(2) ?
S1 C16 . 1.729(2) ?
S2 C18 . 1.640(2) ?
S3 C44 . 1.742(2) ?
S3 C42 . 1.750(2) ?
C1 C14 . 1.514(3) ?
C1 C20 . 1.535(3) ?
C1 C2 . 1.541(3) ?
C1 C19 . 1.559(2) ?
C2 C7 . 1.387(3) ?
C2 C3 . 1.398(3) ?
C3 C4 . 1.398(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.396(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.393(3) ?
C5 C8 . 1.512(3) ?
C6 C7 . 1.403(3) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.520(3) ?
C8 H8A . 0.99 ?
C8 H8AB . 0.99 ?
C9 C10 . 1.507(4) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C10 C11 . 1.564(4) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.509(4) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.522(4) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 C17 . 1.377(3) ?
C14 C15 . 1.420(3) ?
C15 C16 . 1.372(3) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.436(3) ?
C18 C19 . 1.495(3) ?
C19 C32 . 1.337(3) ?
C20 C21 . 1.395(3) ?
C20 C25 . 1.401(3) ?
C21 C22 . 1.395(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.393(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.392(3) ?
C23 C26 . 1.514(3) ?
C24 C25 . 1.399(3) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.540(3) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.513(3) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.522(3) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.508(4) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.507(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C33 . 1.488(3) ?
C32 H32 . 0.95 ?
C33 C42 . 1.380(3) ?
C33 C34 . 1.423(3) ?
C34 C35 . 1.422(3) ?
C34 C39 . 1.443(3) ?
C35 C36 . 1.375(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.427(3) ?
C36 C45 . 1.510(3) ?
C37 C38 . 1.372(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.425(3) ?
C38 H38 . 0.95 ?
C39 C40 . 1.420(3) ?
C40 C41 . 1.394(3) ?
C40 C51 . 1.494(3) ?
C41 C42 . 1.424(3) ?
C41 C43 . 1.443(3) ?
C43 C44 . 1.347(3) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.525(3) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C47 . 1.529(3) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 C48 . 1.525(3) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.521(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.525(3) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.396(3) ?
C51 C56 . 1.397(3) ?
C52 C53 . 1.406(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.396(3) ?
C53 H53 . 0.95 ?
C54 C55 . 1.394(3) ?
C54 C57 . 1.516(3) ?
C55 C56 . 1.402(3) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C57 C58 . 1.520(3) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C61 . 1.534(3) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C60 C61 . 1.500(4) ?
C60 C62 . 1.511(5) ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 C63 . 1.517(5) ?
C62 H62A . 0.99 ?
C62 H62B . 0.99 ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 S1 C16 . . 90.02(10) ?
C44 S3 C42 . . 91.03(10) ?
C14 C1 C20 . . 112.35(16) ?
C14 C1 C2 . . 109.33(16) ?
C20 C1 C2 . . 111.87(16) ?
C14 C1 C19 . . 100.63(15) ?
C20 C1 C19 . . 109.04(15) ?
C2 C1 C19 . . 113.15(15) ?
C7 C2 C3 . . 118.02(18) ?
C7 C2 C1 . . 123.71(17) ?
C3 C2 C1 . . 118.24(17) ?
C2 C3 C4 . . 120.94(19) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 121.33(19) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C6 C5 C4 . . 117.33(19) ?
C6 C5 C8 . . 121.1(2) ?
C4 C5 C8 . . 121.54(19) ?
C5 C6 C7 . . 121.5(2) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C2 C7 C6 . . 120.84(18) ?
C2 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C5 C8 C9 . . 115.4(2) ?
C5 C8 H8A . . 108.4 ?
C9 C8 H8A . . 108.4 ?
C5 C8 H8AB . . 108.4 ?
C9 C8 H8AB . . 108.4 ?
H8A C8 H8AB . . 107.5 ?
C10 C9 C8 . . 113.5(2) ?
C10 C9 H9A . . 108.9 ?
C8 C9 H9A . . 108.9 ?
C10 C9 H9AB . . 108.9 ?
C8 C9 H9AB . . 108.9 ?
H9A C9 H9AB . . 107.7 ?
C9 C10 C11 . . 113.7(2) ?
C9 C10 H10A . . 108.8 ?
C11 C10 H10A . . 108.8 ?
C9 C10 H10B . . 108.8 ?
C11 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.7 ?
C12 C11 C10 . . 114.2(3) ?
C12 C11 H11A . . 108.7 ?
C10 C11 H11A . . 108.7 ?
C12 C11 H11B . . 108.7 ?
C10 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C11 C12 C13 . . 113.0(3) ?
C11 C12 H12A . . 109.0 ?
C13 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C17 C14 C15 . . 112.62(18) ?
C17 C14 C1 . . 111.34(16) ?
C15 C14 C1 . . 136.04(18) ?
C16 C15 C14 . . 110.90(18) ?
C16 C15 H15 . . 124.6 ?
C14 C15 H15 . . 124.6 ?
C15 C16 S1 . . 113.68(15) ?
C15 C16 H16 . . 123.2 ?
S1 C16 H16 . . 123.2 ?
C14 C17 C18 . . 113.29(18) ?
C14 C17 S1 . . 112.77(15) ?
C18 C17 S1 . . 133.93(15) ?
C17 C18 C19 . . 104.57(16) ?
C17 C18 S2 . . 126.02(16) ?
C19 C18 S2 . . 129.39(15) ?
C32 C19 C18 . . 127.38(17) ?
C32 C19 C1 . . 122.55(17) ?
C18 C19 C1 . . 109.73(16) ?
C21 C20 C25 . . 117.89(18) ?
C21 C20 C1 . . 121.35(17) ?
C25 C20 C1 . . 120.60(18) ?
C22 C21 C20 . . 121.24(19) ?
C22 C21 H21 . . 119.4 ?
C20 C21 H21 . . 119.4 ?
C23 C22 C21 . . 121.1(2) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C24 C23 C22 . . 117.77(19) ?
C24 C23 C26 . . 122.62(19) ?
C22 C23 C26 . . 119.6(2) ?
C23 C24 C25 . . 121.59(19) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C24 C25 C20 . . 120.4(2) ?
C24 C25 H25 . . 119.8 ?
C20 C25 H25 . . 119.8 ?
C23 C26 C27 . . 113.86(18) ?
C23 C26 H26A . . 108.8 ?
C27 C26 H26A . . 108.8 ?
C23 C26 H26B . . 108.8 ?
C27 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C28 C27 C26 . . 112.9(2) ?
C28 C27 H27A . . 109.0 ?
C26 C27 H27A . . 109.0 ?
C28 C27 H27B . . 109.0 ?
C26 C27 H27B . . 109.0 ?
H27A C27 H27B . . 107.8 ?
C27 C28 C29 . . 114.1(2) ?
C27 C28 H28A . . 108.7 ?
C29 C28 H28A . . 108.7 ?
C27 C28 H28B . . 108.7 ?
C29 C28 H28B . . 108.7 ?
H28A C28 H28B . . 107.6 ?
C30 C29 C28 . . 113.9(2) ?
C30 C29 H29A . . 108.8 ?
C28 C29 H29A . . 108.8 ?
C30 C29 H29B . . 108.8 ?
C28 C29 H29B . . 108.8 ?
H29A C29 H29B . . 107.7 ?
C31 C30 C29 . . 114.8(3) ?
C31 C30 H30A . . 108.6 ?
C29 C30 H30A . . 108.6 ?
C31 C30 H30B . . 108.6 ?
C29 C30 H30B . . 108.6 ?
H30A C30 H30B . . 107.5 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C19 C32 C33 . . 126.63(18) ?
C19 C32 H32 . . 116.7 ?
C33 C32 H32 . . 116.7 ?
C42 C33 C34 . . 117.90(17) ?
C42 C33 C32 . . 121.00(17) ?
C34 C33 C32 . . 121.07(17) ?
C35 C34 C33 . . 121.11(17) ?
C35 C34 C39 . . 118.95(17) ?
C33 C34 C39 . . 119.93(17) ?
C36 C35 C34 . . 122.40(18) ?
C36 C35 H35 . . 118.8 ?
C34 C35 H35 . . 118.8 ?
C35 C36 C37 . . 118.18(18) ?
C35 C36 C45 . . 121.12(18) ?
C37 C36 C45 . . 120.69(18) ?
C38 C37 C36 . . 121.40(18) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
C37 C38 C39 . . 121.49(18) ?
C37 C38 H38 . . 119.3 ?
C39 C38 H38 . . 119.3 ?
C40 C39 C38 . . 122.03(17) ?
C40 C39 C34 . . 120.39(17) ?
C38 C39 C34 . . 117.56(17) ?
C41 C40 C39 . . 118.53(17) ?
C41 C40 C51 . . 118.80(17) ?
C39 C40 C51 . . 122.59(17) ?
C40 C41 C42 . . 120.26(18) ?
C40 C41 C43 . . 128.29(18) ?
C42 C41 C43 . . 111.39(17) ?
C33 C42 C41 . . 122.66(18) ?
C33 C42 S3 . . 126.30(15) ?
C41 C42 S3 . . 110.95(14) ?
C44 C43 C41 . . 113.02(18) ?
C44 C43 H43 . . 123.5 ?
C41 C43 H43 . . 123.5 ?
C43 C44 S3 . . 113.59(16) ?
C43 C44 H44 . . 123.2 ?
S3 C44 H44 . . 123.2 ?
C36 C45 C46 . . 113.46(17) ?
C36 C45 H45A . . 108.9 ?
C46 C45 H45A . . 108.9 ?
C36 C45 H45B . . 108.9 ?
C46 C45 H45B . . 108.9 ?
H45A C45 H45B . . 107.7 ?
C45 C46 C47 . . 113.59(17) ?
C45 C46 H46A . . 108.8 ?
C47 C46 H46A . . 108.8 ?
C45 C46 H46B . . 108.8 ?
C47 C46 H46B . . 108.8 ?
H46A C46 H46B . . 107.7 ?
C48 C47 C46 . . 112.28(17) ?
C48 C47 H47A . . 109.1 ?
C46 C47 H47A . . 109.1 ?
C48 C47 H47B . . 109.1 ?
C46 C47 H47B . . 109.1 ?
H47A C47 H47B . . 107.9 ?
C49 C48 C47 . . 115.22(18) ?
C49 C48 H48A . . 108.5 ?
C47 C48 H48A . . 108.5 ?
C49 C48 H48B . . 108.5 ?
C47 C48 H48B . . 108.5 ?
H48A C48 H48B . . 107.5 ?
C48 C49 C50 . . 111.98(19) ?
C48 C49 H49A . . 109.2 ?
C50 C49 H49A . . 109.2 ?
C48 C49 H49B . . 109.2 ?
C50 C49 H49B . . 109.2 ?
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 ?
C52 C51 C56 . . 118.29(18) ?
C52 C51 C40 . . 122.08(19) ?
C56 C51 C40 . . 119.42(18) ?
C51 C52 C53 . . 120.5(2) ?
C51 C52 H52 . . 119.8 ?
C53 C52 H52 . . 119.8 ?
C54 C53 C52 . . 121.3(2) ?
C54 C53 H53 . . 119.4 ?
C52 C53 H53 . . 119.4 ?
C55 C54 C53 . . 118.07(19) ?
C55 C54 C57 . . 120.5(2) ?
C53 C54 C57 . . 121.4(2) ?
C54 C55 C56 . . 120.9(2) ?
C54 C55 H55 . . 119.5 ?
C56 C55 H55 . . 119.5 ?
C51 C56 C55 . . 121.0(2) ?
C51 C56 H56 . . 119.5 ?
C55 C56 H56 . . 119.5 ?
C54 C57 C58 . . 113.6(2) ?
C54 C57 H57A . . 108.8 ?
C58 C57 H57A . . 108.8 ?
C54 C57 H57B . . 108.8 ?
C58 C57 H57B . . 108.8 ?
H57A C57 H57B . . 107.7 ?
C57 C58 C61 . . 112.9(2) ?
C57 C58 H58A . . 109.0 ?
C61 C58 H58A . . 109.0 ?
C57 C58 H58B . . 109.0 ?
C61 C58 H58B . . 109.0 ?
H58A C58 H58B . . 107.8 ?
C61 C60 C62 . . 115.4(3) ?
C61 C60 H60A . . 108.4 ?
C62 C60 H60A . . 108.4 ?
C61 C60 H60B . . 108.4 ?
C62 C60 H60B . . 108.4 ?
H60A C60 H60B . . 107.5 ?
C60 C61 C58 . . 113.9(3) ?
C60 C61 H61A . . 108.8 ?
C58 C61 H61A . . 108.8 ?
C60 C61 H61B . . 108.8 ?
C58 C61 H61B . . 108.8 ?
H61A C61 H61B . . 107.7 ?
C60 C62 C63 . . 118.4(3) ?
C60 C62 H62A . . 107.7 ?
C63 C62 H62A . . 107.7 ?
C60 C62 H62B . . 107.7 ?
C63 C62 H62B . . 107.7 ?
H62A C62 H62B . . 107.1 ?
C62 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C62 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 C1 C2 C7 . . . . -112.2(2) ?
C20 C1 C2 C7 . . . . 122.7(2) ?
C19 C1 C2 C7 . . . . -1.0(3) ?
C14 C1 C2 C3 . . . . 65.8(2) ?
C20 C1 C2 C3 . . . . -59.3(2) ?
C19 C1 C2 C3 . . . . 177.08(18) ?
C7 C2 C3 C4 . . . . -1.1(3) ?
C1 C2 C3 C4 . . . . -179.26(19) ?
C2 C3 C4 C5 . . . . 0.4(3) ?
C3 C4 C5 C6 . . . . 0.8(3) ?
C3 C4 C5 C8 . . . . -177.7(2) ?
C4 C5 C6 C7 . . . . -1.3(3) ?
C8 C5 C6 C7 . . . . 177.2(2) ?
C3 C2 C7 C6 . . . . 0.6(3) ?
C1 C2 C7 C6 . . . . 178.7(2) ?
C5 C6 C7 C2 . . . . 0.6(3) ?
C6 C5 C8 C9 . . . . 139.5(2) ?
C4 C5 C8 C9 . . . . -42.1(3) ?
C5 C8 C9 C10 . . . . -58.3(3) ?
C8 C9 C10 C11 . . . . 179.9(2) ?
C9 C10 C11 C12 . . . . 72.6(4) ?
C10 C11 C12 C13 . . . . -173.0(3) ?
C20 C1 C14 C17 . . . . -120.12(18) ?
C2 C1 C14 C17 . . . . 115.05(18) ?
C19 C1 C14 C17 . . . . -4.3(2) ?
C20 C1 C14 C15 . . . . 61.0(3) ?
C2 C1 C14 C15 . . . . -63.8(3) ?
C19 C1 C14 C15 . . . . 176.9(2) ?
C17 C14 C15 C16 . . . . 1.4(3) ?
C1 C14 C15 C16 . . . . -179.8(2) ?
C14 C15 C16 S1 . . . . -1.0(2) ?
C17 S1 C16 C15 . . . . 0.33(18) ?
C15 C14 C17 C18 . . . . 179.69(17) ?
C1 C14 C17 C18 . . . . 0.5(2) ?
C15 C14 C17 S1 . . . . -1.1(2) ?
C1 C14 C17 S1 . . . . 179.70(13) ?
C16 S1 C17 C14 . . . . 0.48(17) ?
C16 S1 C17 C18 . . . . 179.4(2) ?
C14 C17 C18 C19 . . . . 3.7(2) ?
S1 C17 C18 C19 . . . . -175.24(17) ?
C14 C17 C18 S2 . . . . -177.39(16) ?
S1 C17 C18 S2 . . . . 3.7(3) ?
C17 C18 C19 C32 . . . . 167.0(2) ?
S2 C18 C19 C32 . . . . -11.9(3) ?
C17 C18 C19 C1 . . . . -6.4(2) ?
S2 C18 C19 C1 . . . . 174.74(15) ?
C14 C1 C19 C32 . . . . -167.32(18) ?
C20 C1 C19 C32 . . . . -49.0(2) ?
C2 C1 C19 C32 . . . . 76.2(2) ?
C14 C1 C19 C18 . . . . 6.46(19) ?
C20 C1 C19 C18 . . . . 124.75(17) ?
C2 C1 C19 C18 . . . . -110.06(18) ?
C14 C1 C20 C21 . . . . -151.48(17) ?
C2 C1 C20 C21 . . . . -28.1(2) ?
C19 C1 C20 C21 . . . . 97.9(2) ?
C14 C1 C20 C25 . . . . 33.3(2) ?
C2 C1 C20 C25 . . . . 156.70(17) ?
C19 C1 C20 C25 . . . . -77.4(2) ?
C25 C20 C21 C22 . . . . 0.5(3) ?
C1 C20 C21 C22 . . . . -174.83(17) ?
C20 C21 C22 C23 . . . . 0.5(3) ?
C21 C22 C23 C24 . . . . -1.0(3) ?
C21 C22 C23 C26 . . . . 179.02(18) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C26 C23 C24 C25 . . . . -179.68(19) ?
C23 C24 C25 C20 . . . . 0.8(3) ?
C21 C20 C25 C24 . . . . -1.2(3) ?
C1 C20 C25 C24 . . . . 174.22(17) ?
C24 C23 C26 C27 . . . . -111.9(2) ?
C22 C23 C26 C27 . . . . 68.2(3) ?
C23 C26 C27 C28 . . . . 71.9(3) ?
C26 C27 C28 C29 . . . . -178.3(2) ?
C27 C28 C29 C30 . . . . -179.8(2) ?
C28 C29 C30 C31 . . . . -176.4(2) ?
C18 C19 C32 C33 . . . . 5.2(3) ?
C1 C19 C32 C33 . . . . 177.85(18) ?
C19 C32 C33 C42 . . . . 84.0(3) ?
C19 C32 C33 C34 . . . . -97.6(2) ?
C42 C33 C34 C35 . . . . 175.48(18) ?
C32 C33 C34 C35 . . . . -2.9(3) ?
C42 C33 C34 C39 . . . . -5.8(3) ?
C32 C33 C34 C39 . . . . 175.85(18) ?
C33 C34 C35 C36 . . . . -179.58(19) ?
C39 C34 C35 C36 . . . . 1.7(3) ?
C34 C35 C36 C37 . . . . -0.9(3) ?
C34 C35 C36 C45 . . . . 178.20(18) ?
C35 C36 C37 C38 . . . . -0.7(3) ?
C45 C36 C37 C38 . . . . -179.8(2) ?
C36 C37 C38 C39 . . . . 1.5(3) ?
C37 C38 C39 C40 . . . . 177.5(2) ?
C37 C38 C39 C34 . . . . -0.7(3) ?
C35 C34 C39 C40 . . . . -179.10(18) ?
C33 C34 C39 C40 . . . . 2.1(3) ?
C35 C34 C39 C38 . . . . -0.8(3) ?
C33 C34 C39 C38 . . . . -179.61(18) ?
C38 C39 C40 C41 . . . . -175.19(19) ?
C34 C39 C40 C41 . . . . 3.0(3) ?
C38 C39 C40 C51 . . . . 8.1(3) ?
C34 C39 C40 C51 . . . . -173.67(19) ?
C39 C40 C41 C42 . . . . -4.4(3) ?
C51 C40 C41 C42 . . . . 172.41(19) ?
C39 C40 C41 C43 . . . . 178.7(2) ?
C51 C40 C41 C43 . . . . -4.5(3) ?
C34 C33 C42 C41 . . . . 4.5(3) ?
C32 C33 C42 C41 . . . . -177.12(19) ?
C34 C33 C42 S3 . . . . -179.23(15) ?
C32 C33 C42 S3 . . . . -0.9(3) ?
C40 C41 C42 C33 . . . . 0.6(3) ?
C43 C41 C42 C33 . . . . 178.00(19) ?
C40 C41 C42 S3 . . . . -176.15(16) ?
C43 C41 C42 S3 . . . . 1.2(2) ?
C44 S3 C42 C33 . . . . -177.9(2) ?
C44 S3 C42 C41 . . . . -1.23(17) ?
C40 C41 C43 C44 . . . . 176.6(2) ?
C42 C41 C43 C44 . . . . -0.5(3) ?
C41 C43 C44 S3 . . . . -0.4(3) ?
C42 S3 C44 C43 . . . . 1.0(2) ?
C35 C36 C45 C46 . . . . -69.3(3) ?
C37 C36 C45 C46 . . . . 109.8(2) ?
C36 C45 C46 C47 . . . . 178.18(17) ?
C45 C46 C47 C48 . . . . 176.04(17) ?
C46 C47 C48 C49 . . . . 176.65(18) ?
C47 C48 C49 C50 . . . . -176.33(19) ?
C41 C40 C51 C52 . . . . 75.1(3) ?
C39 C40 C51 C52 . . . . -108.2(2) ?
C41 C40 C51 C56 . . . . -99.6(2) ?
C39 C40 C51 C56 . . . . 77.1(3) ?
C56 C51 C52 C53 . . . . -1.0(3) ?
C40 C51 C52 C53 . . . . -175.7(2) ?
C51 C52 C53 C54 . . . . 0.2(4) ?
C52 C53 C54 C55 . . . . 0.4(3) ?
C52 C53 C54 C57 . . . . 179.3(2) ?
C53 C54 C55 C56 . . . . -0.1(3) ?
C57 C54 C55 C56 . . . . -179.1(2) ?
C52 C51 C56 C55 . . . . 1.2(3) ?
C40 C51 C56 C55 . . . . 176.13(19) ?
C54 C55 C56 C51 . . . . -0.7(3) ?
C55 C54 C57 C58 . . . . -121.8(3) ?
C53 C54 C57 C58 . . . . 59.2(3) ?
C54 C57 C58 C61 . . . . 171.0(2) ?
C62 C60 C61 C58 . . . . 69.9(5) ?
C57 C58 C61 C60 . . . . -174.5(3) ?
C61 C60 C62 C63 . . . . 66.8(5) ?

