# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1955972'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2019-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H76 N4 S5'
_chemical_formula_weight         1013.54

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'
N N 0.0061 0.0033 '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                   4.8510(10)
_cell_length_b                   18.549(4)
_cell_length_c                   31.923(6)
_cell_angle_alpha                86.18(3)
_cell_angle_beta                 87.84(3)
_cell_angle_gamma                88.58(3)
_cell_volume                     2863.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    13484
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.7108
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35118
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_av_R_equivalents  0.1754
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.280
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             9105
_reflns_number_gt                4481
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         9105
_refine_ls_number_parameters     612
_refine_ls_number_restraints     672
_refine_ls_R_factor_all          0.3100
_refine_ls_R_factor_gt           0.2097
_refine_ls_wR_factor_ref         0.5389
_refine_ls_wR_factor_gt          0.5023
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_restrained_S_all      1.636
_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
C1 C -0.477(2) 0.1124(14) 0.4591(6) 0.107(4) Uani 1 1 d . U . . .
C2 C -0.365(3) 0.0631(14) 0.4311(6) 0.109(4) Uani 1 1 d . U . . .
H2 H -0.418322 0.015344 0.431010 0.131 Uiso 1 1 calc R U . . .
C3 C -0.162(2) 0.0944(13) 0.4030(5) 0.094(4) Uani 1 1 d . U . . .
H3 H -0.060970 0.068896 0.383290 0.113 Uiso 1 1 calc R U . . .
C4 C -0.132(3) 0.1667(14) 0.4081(5) 0.096(4) Uani 1 1 d . U . . .
C5 C 0.048(2) 0.2154(12) 0.3821(5) 0.078(3) Uani 1 1 d . U . . .
C6 C 0.062(3) 0.2908(13) 0.3801(5) 0.079(3) Uani 1 1 d . U . . .
C7 C 0.257(3) 0.3107(11) 0.3458(5) 0.075(3) Uani 1 1 d . U . . .
H7 H 0.295179 0.358928 0.338694 0.090 Uiso 1 1 calc R U . . .
C8 C 0.375(2) 0.2597(10) 0.3253(4) 0.062(3) Uani 1 1 d . U . . .
C9 C 0.579(2) 0.2679(9) 0.2887(5) 0.057(3) Uani 1 1 d . U . . .
C10 C 0.652(2) 0.2199(9) 0.2594(4) 0.055(2) Uani 1 1 d . U . . .
C11 C 0.847(2) 0.2541(9) 0.2285(4) 0.055(3) Uani 1 1 d . U . . .
C12 C 0.909(2) 0.3214(9) 0.2352(4) 0.053(3) Uani 1 1 d . U . . .
C13 C 1.102(2) 0.3717(8) 0.2131(4) 0.044(3) Uani 1 1 d . U . . .
C14 C 1.198(2) 0.4359(9) 0.2286(5) 0.055(3) Uani 1 1 d . U . . .
H14 H 1.141617 0.453550 0.254250 0.066 Uiso 1 1 calc R U . . .
C15 C 1.389(2) 0.4691(8) 0.2002(5) 0.049(2) Uani 1 1 d . U . . .
C16 C 1.428(2) 0.4396(8) 0.1635(4) 0.049(3) Uani 1 1 d . U . . .
C17 C 1.613(2) 0.4520(8) 0.1268(4) 0.043(3) Uani 1 1 d . U . . .
C18 C 1.661(2) 0.4068(8) 0.0952(4) 0.047(3) Uani 1 1 d . U . . .
H18 H 1.568612 0.363907 0.093383 0.056 Uiso 1 1 calc R U . . .
C19 C 1.869(2) 0.4324(8) 0.0652(4) 0.049(3) Uani 1 1 d . U . . .
H19 H 1.936435 0.407027 0.042671 0.059 Uiso 1 1 calc R U . . .
C20 C 1.957(2) 0.5001(9) 0.0742(4) 0.053(3) Uani 1 1 d . U . . .
C21 C -0.692(2) 0.0927(15) 0.4906(6) 0.117(6) Uani 1 1 d . U . . .
H21 H -0.765553 0.047368 0.488406 0.140 Uiso 1 1 calc R U . . .
C22 C -0.795(3) 0.1278(17) 0.5206(6) 0.123(6) Uani 1 1 d . U . . .
C23 C -1.011(3) 0.0951(15) 0.5484(6) 0.125(8) Uani 1 1 d . U . . .
C24 C -0.689(3) 0.194(2) 0.5315(7) 0.126(6) Uani 1 1 d . U . . .
C25 C 2.174(2) 0.5360(8) 0.0479(4) 0.048(3) Uani 1 1 d . U . . .
H25 H 2.259548 0.509899 0.026929 0.057 Uiso 1 1 calc R U . . .
C26 C 2.257(2) 0.6025(8) 0.0515(5) 0.050(3) Uani 1 1 d . U . . .
C27 C 2.476(3) 0.6322(10) 0.0234(5) 0.070(5) Uani 1 1 d . U . . .
C28 C 2.138(3) 0.6546(9) 0.0783(5) 0.061(4) Uani 1 1 d . U . . .
C29 C -0.100(2) 0.3406(11) 0.4048(4) 0.076(4) Uani 1 1 d . U . . .
H29A H -0.287028 0.323428 0.408386 0.092 Uiso 1 1 calc R U . . .
H29B H -0.107069 0.387427 0.389445 0.092 Uiso 1 1 calc R U . . .
C30 C 0.016(3) 0.3500(14) 0.4494(5) 0.097(6) Uani 1 1 d . U . . .
H30A H 0.053495 0.302793 0.463184 0.116 Uiso 1 1 calc R U . . .
H30B H 0.188936 0.375463 0.446152 0.116 Uiso 1 1 calc R U . . .
C31 C -0.184(3) 0.3912(14) 0.4760(5) 0.097(6) Uani 1 1 d . U . . .
H31A H -0.356664 0.365860 0.478965 0.116 Uiso 1 1 calc R U . . .
H31B H -0.220304 0.438452 0.462124 0.116 Uiso 1 1 calc R U . . .
C32 C -0.074(4) 0.4007(18) 0.5199(6) 0.128(9) Uani 1 1 d . U . . .
H32A H -0.028516 0.353339 0.532901 0.153 Uiso 1 1 calc R U . . .
H32B H 0.095499 0.427552 0.516646 0.153 Uiso 1 1 calc R U . . .
C33 C -0.271(3) 0.4393(17) 0.5494(6) 0.124(9) Uani 1 1 d . U . . .
H33A H -0.446864 0.415171 0.550994 0.149 Uiso 1 1 calc R U . . .
H33B H -0.302924 0.488461 0.538036 0.149 Uiso 1 1 calc R U . . .
C34 C -0.162(4) 0.4411(16) 0.5942(6) 0.116(8) Uani 1 1 d . U . . .
H34A H 0.018910 0.462394 0.592541 0.140 Uiso 1 1 calc R U . . .
H34B H -0.142014 0.391972 0.606375 0.140 Uiso 1 1 calc R U . . .
C35 C -0.352(4) 0.4839(18) 0.6228(6) 0.135(10) Uani 1 1 d . U . . .
H35A H -0.533262 0.462764 0.624856 0.162 Uiso 1 1 calc R U . . .
H35B H -0.371586 0.533308 0.611065 0.162 Uiso 1 1 calc R U . . .
C36 C -0.230(5) 0.4834(15) 0.6673(6) 0.117(8) Uani 1 1 d . U . . .
H36A H -0.351117 0.510554 0.685250 0.176 Uiso 1 1 calc R U . . .
H36B H -0.213235 0.434515 0.678976 0.176 Uiso 1 1 calc R U . . .
H36C H -0.051941 0.504892 0.665218 0.176 Uiso 1 1 calc R U . . .
C37 C 0.544(2) 0.1413(8) 0.2536(5) 0.063(4) Uani 1 1 d . U . . .
H37A H 0.347870 0.139220 0.260425 0.076 Uiso 1 1 calc R U . . .
H37B H 0.575322 0.129066 0.224669 0.076 Uiso 1 1 calc R U . . .
C38 C 0.703(2) 0.0886(9) 0.2831(5) 0.071(5) Uani 1 1 d . U . . .
H38A H 0.888810 0.080651 0.271550 0.085 Uiso 1 1 calc R U . . .
H38B H 0.717022 0.108577 0.310206 0.085 Uiso 1 1 calc R U . . .
C39 C 0.549(3) 0.0153(9) 0.2884(6) 0.070(5) Uani 1 1 d . U . . .
H39A H 0.381223 0.022243 0.305162 0.084 Uiso 1 1 calc R U . . .
H39B H 0.497032 0.002266 0.260887 0.084 Uiso 1 1 calc R U . . .
C40 C 0.717(3) -0.0474(11) 0.3089(8) 0.108(8) Uani 1 1 d . U . . .
H40A H 0.877772 -0.057150 0.291012 0.130 Uiso 1 1 calc R U . . .
H40B H 0.781786 -0.033165 0.335492 0.130 Uiso 1 1 calc R U . . .
C41 C 0.556(4) -0.1158(11) 0.3167(8) 0.105(8) Uani 1 1 d . U . . .
H41A H 0.475820 -0.126878 0.290578 0.126 Uiso 1 1 calc R U . . .
H41B H 0.404817 -0.106744 0.336614 0.126 Uiso 1 1 calc R U . . .
C42 C 0.724(4) -0.1836(14) 0.3339(14) 0.21(2) Uani 1 1 d . U . . .
H42A H 0.891568 -0.188357 0.316512 0.251 Uiso 1 1 calc R U . . .
H42B H 0.778762 -0.175871 0.362134 0.251 Uiso 1 1 calc R U . . .
C43 C 0.567(4) -0.2542(13) 0.3347(12) 0.183(17) Uani 1 1 d . U . . .
H43A H 0.424892 -0.255072 0.356985 0.219 Uiso 1 1 calc R U . . .
H43B H 0.478960 -0.257986 0.308219 0.219 Uiso 1 1 calc R U . . .
C44 C 0.756(10) -0.313(3) 0.3418(15) 0.25(2) Uiso 1 1 d . . . . .
H44A H 0.660603 -0.357275 0.342450 0.372 Uiso 1 1 calc R U . . .
H44B H 0.895467 -0.311391 0.319589 0.372 Uiso 1 1 calc R U . . .
H44C H 0.841588 -0.308488 0.368184 0.372 Uiso 1 1 calc R U . . .
C45 C 0.978(2) 0.1992(10) 0.1936(4) 0.060(3) Uani 1 1 d . U . . .
H45A H 1.174923 0.206427 0.189233 0.073 Uiso 1 1 calc R U . . .
H45B H 0.949309 0.149212 0.203303 0.073 Uiso 1 1 calc R U . . .
C46 C 0.825(2) 0.2182(8) 0.1521(4) 0.048(3) Uani 1 1 d . U . . .
H46A H 0.641042 0.198784 0.154334 0.058 Uiso 1 1 calc R U . . .
H46B H 0.809008 0.270240 0.146947 0.058 Uiso 1 1 calc R U . . .
C47 C 0.990(3) 0.1855(9) 0.1157(4) 0.056(3) Uani 1 1 d . U . . .
H47A H 1.160467 0.211650 0.110894 0.067 Uiso 1 1 calc R U . . .
H47B H 1.039731 0.135822 0.124268 0.067 Uiso 1 1 calc R U . . .
C48 C 0.846(3) 0.1861(9) 0.0748(5) 0.057(3) Uani 1 1 d . U . . .
H48A H 0.680565 0.157816 0.079033 0.068 Uiso 1 1 calc R U . . .
H48B H 0.789128 0.235437 0.066629 0.068 Uiso 1 1 calc R U . . .
C49 C 1.021(3) 0.1567(10) 0.0395(5) 0.068(4) Uani 1 1 d . U . . .
H49A H 1.107021 0.111548 0.049766 0.082 Uiso 1 1 calc R U . . .
H49B H 1.166598 0.190366 0.031793 0.082 Uiso 1 1 calc R U . . .
C50 C 0.869(5) 0.143(2) 0.0006(8) 0.147(12) Uani 1 1 d . U . . .
H50A H 0.790803 0.188884 -0.010635 0.177 Uiso 1 1 calc R U . . .
H50B H 0.717259 0.111510 0.008412 0.177 Uiso 1 1 calc R U . . .
C51 C 1.049(5) 0.109(2) -0.0346(8) 0.184(18) Uani 1 1 d . U . . .
H51A H 1.193030 0.142326 -0.044632 0.221 Uiso 1 1 calc R U . . .
H51B H 1.136050 0.064719 -0.023693 0.221 Uiso 1 1 calc R U . . .
C52 C 0.875(8) 0.095(2) -0.0688(12) 0.195(15) Uiso 1 1 d . . . . .
H52A H 0.984526 0.074102 -0.090762 0.293 Uiso 1 1 calc R U . . .
H52B H 0.733938 0.062168 -0.058797 0.293 Uiso 1 1 calc R U . . .
H52C H 0.790741 0.139533 -0.079671 0.293 Uiso 1 1 calc R U . . .
C53 C 1.532(2) 0.5386(8) 0.2121(4) 0.049(3) Uani 1 1 d . U . . .
H53A H 1.548577 0.535918 0.242402 0.059 Uiso 1 1 calc R U . . .
H53B H 1.717464 0.538661 0.199678 0.059 Uiso 1 1 calc R U . . .
C54 C 1.394(3) 0.6081(8) 0.1994(5) 0.052(3) Uani 1 1 d . U . . .
H54A H 1.339689 0.606793 0.170561 0.062 Uiso 1 1 calc R U . . .
H54B H 1.227324 0.613459 0.216795 0.062 Uiso 1 1 calc R U . . .
C55 C 1.566(3) 0.6722(9) 0.2028(6) 0.063(4) Uani 1 1 d . U . . .
H55A H 1.723853 0.668578 0.183471 0.076 Uiso 1 1 calc R U . . .
H55B H 1.634753 0.670521 0.230964 0.076 Uiso 1 1 calc R U . . .
C56 C 1.420(3) 0.7473(9) 0.1936(7) 0.081(5) Uani 1 1 d . U . . .
H56A H 1.326689 0.746383 0.167301 0.097 Uiso 1 1 calc R U . . .
H56B H 1.279663 0.754081 0.215539 0.097 Uiso 1 1 calc R U . . .
C57 C 1.606(3) 0.8121(9) 0.1908(6) 0.072(4) Uani 1 1 d . U . . .
H57A H 1.748198 0.805277 0.169132 0.086 Uiso 1 1 calc R U . . .
H57B H 1.696876 0.813836 0.217263 0.086 Uiso 1 1 calc R U . . .
C58 C 1.459(4) 0.8842(10) 0.1811(8) 0.091(6) Uani 1 1 d . U . . .
H58A H 1.354263 0.880750 0.156139 0.109 Uiso 1 1 calc R U . . .
H58B H 1.329235 0.892922 0.204158 0.109 Uiso 1 1 calc R U . . .
C59 C 1.642(4) 0.9479(10) 0.1744(8) 0.093(6) Uani 1 1 d . U . . .
H59A H 1.782712 0.938404 0.152924 0.112 Uiso 1 1 calc R U . . .
H59B H 1.733805 0.955232 0.200201 0.112 Uiso 1 1 calc R U . . .
C60 C 1.474(4) 1.0174(11) 0.1607(7) 0.095(5) Uani 1 1 d . U . . .
H60A H 1.596483 1.057355 0.156594 0.142 Uiso 1 1 calc R U . . .
H60B H 1.385938 1.010416 0.134923 0.142 Uiso 1 1 calc R U . . .
H60C H 1.337090 1.027223 0.182142 0.142 Uiso 1 1 calc R U . . .
S1 S -0.3405(7) 0.1957(4) 0.44935(14) 0.107(2) Uani 1 1 d . U . . .
S2 S 0.2649(6) 0.1766(3) 0.34559(13) 0.0781(16) Uani 1 1 d . U . . .
S3 S 0.7305(6) 0.3489(2) 0.27973(11) 0.0544(11) Uani 1 1 d . U . . .
S4 S 1.2289(6) 0.3598(2) 0.16317(11) 0.0534(11) Uani 1 1 d . U . . .
S5 S 1.8002(6) 0.5295(2) 0.11948(11) 0.0524(11) Uani 1 1 d . U . . .
N1 N -0.597(3) 0.2532(16) 0.5409(6) 0.137(7) Uani 1 1 d . U . . .
N2 N -1.188(2) 0.0775(12) 0.5707(5) 0.128(9) Uani 1 1 d . U . . .
N3 N 2.654(2) 0.6486(9) -0.0009(5) 0.080(5) Uani 1 1 d . U . . .
N4 N 2.045(3) 0.6967(9) 0.1003(5) 0.073(4) Uani 1 1 d . 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
C1 C2 1.41(3) . ?
C1 C21 1.458(18) . ?
C1 S1 1.70(2) . ?
C2 C3 1.414(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.47(2) . ?
C4 S1 1.74(2) . ?
C5 C6 1.40(3) . ?
C5 S2 1.721(18) . ?
C6 C29 1.45(3) . ?
C6 C7 1.454(18) . ?
C7 C8 1.30(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(18) . ?
C8 S2 1.723(16) . ?
C9 C10 1.36(2) . ?
C9 S3 1.691(15) . ?
C10 C11 1.465(17) . ?
C10 C37 1.59(2) . ?
C11 C12 1.32(2) . ?
C11 C45 1.66(2) . ?
C12 C13 1.470(17) . ?
C12 S3 1.735(15) . ?
C13 C14 1.42(2) . ?
C13 S4 1.711(13) . ?
C14 C15 1.398(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.33(2) . ?
C15 C53 1.55(2) . ?
C16 C17 1.460(16) . ?
C16 S4 1.787(15) . ?
C17 C18 1.36(2) . ?
C17 S5 1.719(14) . ?
C18 C19 1.433(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9300 . ?
C20 C25 1.466(16) . ?
C20 S5 1.723(16) . ?
C21 C22 1.27(4) . ?
C21 H21 0.9300 . ?
C22 C24 1.41(4) . ?
C22 C23 1.47(2) . ?
C23 N2 1.133(19) . ?
C24 N1 1.25(4) . ?
C25 C26 1.32(2) . ?
C25 H25 0.9300 . ?
C26 C28 1.43(2) . ?
C26 C27 1.457(18) . ?
C27 N3 1.172(18) . ?
C28 N4 1.16(2) . ?
C29 C30 1.57(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.50(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.54(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.52(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.55(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.52(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.56(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.529(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.56(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.53(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.51(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.56(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.53(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.41(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.560(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.54(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.50(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.51(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.50(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.55(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.45(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.479(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.48(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.56(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.52(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.52(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.49(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.55(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C21 122(2) . . ?
C2 C1 S1 111.4(11) . . ?
C21 C1 S1 126(2) . . ?
C1 C2 C3 112(2) . . ?
C1 C2 H2 123.8 . . ?
C3 C2 H2 123.8 . . ?
C4 C3 C2 112(2) . . ?
C4 C3 H3 123.8 . . ?
C2 C3 H3 123.8 . . ?
C3 C4 C5 125.6(19) . . ?
C3 C4 S1 111.7(12) . . ?
C5 C4 S1 123(2) . . ?
C6 C5 C4 130.0(18) . . ?
C6 C5 S2 113.0(11) . . ?
C4 C5 S2 116.9(18) . . ?
C5 C6 C29 127.5(13) . . ?
C5 C6 C7 106.4(17) . . ?
C29 C6 C7 125.9(19) . . ?
C8 C7 C6 118.6(18) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 127.5(16) . . ?
C7 C8 S2 110.1(11) . . ?
C9 C8 S2 122.4(14) . . ?
C10 C9 C8 129.1(14) . . ?
C10 C9 S3 113.5(10) . . ?
C8 C9 S3 117.3(14) . . ?
C9 C10 C11 108.9(14) . . ?
C9 C10 C37 130.4(12) . . ?
C11 C10 C37 120.5(14) . . ?
C12 C11 C10 115.1(15) . . ?
C12 C11 C45 130.4(11) . . ?
C10 C11 C45 114.3(14) . . ?
C11 C12 C13 131.4(14) . . ?
C11 C12 S3 110.2(10) . . ?
C13 C12 S3 118.3(13) . . ?
C14 C13 C12 125.7(13) . . ?
C14 C13 S4 111.9(9) . . ?
C12 C13 S4 122.3(12) . . ?
C13 C14 C15 110.6(14) . . ?
C13 C14 H14 124.7 . . ?
C15 C14 H14 124.7 . . ?
C16 C15 C14 116.4(15) . . ?
C16 C15 C53 124.4(11) . . ?
C14 C15 C53 119.1(14) . . ?
C15 C16 C17 135.4(13) . . ?
C15 C16 S4 109.9(9) . . ?
C17 C16 S4 114.3(11) . . ?
C18 C17 C16 126.7(13) . . ?
C18 C17 S5 112.3(9) . . ?
C16 C17 S5 121.0(12) . . ?
C17 C18 C19 112.9(14) . . ?
C17 C18 H18 123.5 . . ?
C19 C18 H18 123.5 . . ?
C20 C19 C18 111.0(14) . . ?
C20 C19 H19 124.5 . . ?
C18 C19 H19 124.5 . . ?
C19 C20 C25 120.2(14) . . ?
C19 C20 S5 112.2(9) . . ?
C25 C20 S5 127.5(13) . . ?
C22 C21 C1 130(3) . . ?
C22 C21 H21 114.9 . . ?
C1 C21 H21 114.9 . . ?
C21 C22 C24 122.7(17) . . ?
C21 C22 C23 119(3) . . ?
C24 C22 C23 117(2) . . ?
N2 C23 C22 172(3) . . ?
N1 C24 C22 179(2) . . ?
C26 C25 C20 125.1(15) . . ?
C26 C25 H25 117.5 . . ?
C20 C25 H25 117.5 . . ?
C25 C26 C28 127.1(13) . . ?
C25 C26 C27 120.0(16) . . ?
C28 C26 C27 112.7(15) . . ?
N3 C27 C26 173(2) . . ?
N4 C28 C26 178.7(17) . . ?
C6 C29 C30 113.9(13) . . ?
C6 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C6 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 111.2(13) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 112.0(15) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 115.0(16) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 112.8(18) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 112.5(19) . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 110(2) . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C10 107.4(13) . . ?
C38 C37 H37A 110.2 . . ?
C10 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
C10 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C39 C38 C37 109.2(12) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 114.5(12) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 113.3(14) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 115.5(16) . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 113.9(19) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 108(3) . . ?
C44 C43 H43A 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C44 C43 H43B 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C11 106.5(11) . . ?
C46 C45 H45A 110.4 . . ?
C11 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C11 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C47 C46 C45 108.7(10) . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 115.7(11) . . ?
C48 C47 H47A 108.4 . . ?
C46 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C49 C48 C47 113.8(12) . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 115.4(15) . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
C50 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 C51 114.7(18) . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C51 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C52 C51 C50 109(2) . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C15 116.5(11) . . ?
C54 C53 H53A 108.2 . . ?
C15 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C15 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C55 C54 C53 114.3(12) . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 116.1(13) . . ?
C54 C55 H55A 108.2 . . ?
C56 C55 H55A 108.2 . . ?
C54 C55 H55B 108.2 . . ?
C56 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C55 115.9(14) . . ?
C57 C56 H56A 108.3 . . ?
C55 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 114.7(14) . . ?
C56 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 C57 115.5(15) . . ?
C59 C58 H58A 108.4 . . ?
C57 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
C57 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C60 111.2(17) . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 S1 C1 92.1(11) . . ?
C5 S2 C8 91.9(9) . . ?
C9 S3 C12 92.3(8) . . ?
C13 S4 C16 90.9(7) . . ?
C20 S5 C17 91.4(7) . . ?

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
C21 C1 C2 C3 179.2(12) . . . . ?
S1 C1 C2 C3 1.9(16) . . . . ?
C1 C2 C3 C4 -3.2(19) . . . . ?
C2 C3 C4 C5 -175.8(13) . . . . ?
C2 C3 C4 S1 3.0(17) . . . . ?
C3 C4 C5 C6 168.5(16) . . . . ?
S1 C4 C5 C6 -10(2) . . . . ?
C3 C4 C5 S2 -7(2) . . . . ?
S1 C4 C5 S2 174.2(8) . . . . ?
C4 C5 C6 C29 2(3) . . . . ?
S2 C5 C6 C29 177.2(12) . . . . ?
C4 C5 C6 C7 -174.0(15) . . . . ?
S2 C5 C6 C7 1.6(16) . . . . ?
C5 C6 C7 C8 -0.9(19) . . . . ?
C29 C6 C7 C8 -176.5(13) . . . . ?
C6 C7 C8 C9 179.4(12) . . . . ?
C6 C7 C8 S2 -0.3(16) . . . . ?
C7 C8 C9 C10 -160.3(14) . . . . ?
S2 C8 C9 C10 19.3(18) . . . . ?
C7 C8 C9 S3 15.5(18) . . . . ?
S2 C8 C9 S3 -164.9(7) . . . . ?
C8 C9 C10 C11 176.6(12) . . . . ?
S3 C9 C10 C11 0.6(13) . . . . ?
C8 C9 C10 C37 1(2) . . . . ?
S3 C9 C10 C37 -174.6(10) . . . . ?
C9 C10 C11 C12 0.0(15) . . . . ?
C37 C10 C11 C12 175.8(11) . . . . ?
C9 C10 C11 C45 174.1(10) . . . . ?
C37 C10 C11 C45 -10.1(15) . . . . ?
C10 C11 C12 C13 176.6(12) . . . . ?
C45 C11 C12 C13 4(2) . . . . ?
C10 C11 C12 S3 -0.6(14) . . . . ?
C45 C11 C12 S3 -173.6(10) . . . . ?
C11 C12 C13 C14 -164.3(14) . . . . ?
S3 C12 C13 C14 12.7(17) . . . . ?
C11 C12 C13 S4 18(2) . . . . ?
S3 C12 C13 S4 -164.8(7) . . . . ?
C12 C13 C14 C15 177.3(12) . . . . ?
S4 C13 C14 C15 -5.0(13) . . . . ?
C13 C14 C15 C16 5.7(16) . . . . ?
C13 C14 C15 C53 -177.0(10) . . . . ?
C14 C15 C16 C17 -174.9(14) . . . . ?
C53 C15 C16 C17 8(2) . . . . ?
C14 C15 C16 S4 -3.7(15) . . . . ?
C53 C15 C16 S4 179.2(9) . . . . ?
C15 C16 C17 C18 165.4(15) . . . . ?
S4 C16 C17 C18 -5.4(16) . . . . ?
C15 C16 C17 S5 -14(2) . . . . ?
S4 C16 C17 S5 174.8(6) . . . . ?
C16 C17 C18 C19 -175.8(11) . . . . ?
S5 C17 C18 C19 3.9(13) . . . . ?
C17 C18 C19 C20 -4.2(15) . . . . ?
C18 C19 C20 C25 178.9(11) . . . . ?
C18 C19 C20 S5 2.6(14) . . . . ?
C2 C1 C21 C22 172.2(17) . . . . ?
S1 C1 C21 C22 -11(2) . . . . ?
C1 C21 C22 C24 -7(3) . . . . ?
C1 C21 C22 C23 -179.6(14) . . . . ?
C19 C20 C25 C26 174.2(13) . . . . ?
S5 C20 C25 C26 -10(2) . . . . ?
C20 C25 C26 C28 -7(2) . . . . ?
C20 C25 C26 C27 179.8(13) . . . . ?
C5 C6 C29 C30 83(2) . . . . ?
C7 C6 C29 C30 -102.3(18) . . . . ?
C6 C29 C30 C31 -170.0(16) . . . . ?
C29 C30 C31 C32 179.7(19) . . . . ?
C30 C31 C32 C33 -177(2) . . . . ?
C31 C32 C33 C34 175(2) . . . . ?
C32 C33 C34 C35 176(2) . . . . ?
C33 C34 C35 C36 180(2) . . . . ?
C9 C10 C37 C38 -83.3(16) . . . . ?
C11 C10 C37 C38 101.9(14) . . . . ?
C10 C37 C38 C39 163.6(13) . . . . ?
C37 C38 C39 C40 167.0(16) . . . . ?
C38 C39 C40 C41 175(2) . . . . ?
C39 C40 C41 C42 175(3) . . . . ?
C40 C41 C42 C43 -171(3) . . . . ?
C41 C42 C43 C44 167(4) . . . . ?
C12 C11 C45 C46 -83.7(16) . . . . ?
C10 C11 C45 C46 103.3(12) . . . . ?
C11 C45 C46 C47 164.0(11) . . . . ?
C45 C46 C47 C48 168.7(13) . . . . ?
C46 C47 C48 C49 177.3(13) . . . . ?
C47 C48 C49 C50 169(2) . . . . ?
C48 C49 C50 C51 -177(3) . . . . ?
C49 C50 C51 C52 176(3) . . . . ?
C16 C15 C53 C54 86.1(16) . . . . ?
C14 C15 C53 C54 -90.9(15) . . . . ?
C15 C53 C54 C55 -167.0(12) . . . . ?
C53 C54 C55 C56 -174.6(15) . . . . ?
C54 C55 C56 C57 -171.4(16) . . . . ?
C55 C56 C57 C58 179.0(18) . . . . ?
C56 C57 C58 C59 -175(2) . . . . ?
C57 C58 C59 C60 174.7(18) . . . . ?
C3 C4 S1 C1 -1.7(12) . . . . ?
C5 C4 S1 C1 177.3(12) . . . . ?
C2 C1 S1 C4 -0.2(11) . . . . ?
C21 C1 S1 C4 -177.3(13) . . . . ?
C6 C5 S2 C8 -1.6(12) . . . . ?
C4 C5 S2 C8 174.7(11) . . . . ?
C7 C8 S2 C5 1.0(11) . . . . ?
C9 C8 S2 C5 -178.6(11) . . . . ?
C10 C9 S3 C12 -0.9(10) . . . . ?
C8 C9 S3 C12 -177.3(10) . . . . ?
C11 C12 S3 C9 0.8(11) . . . . ?
C13 C12 S3 C9 -176.8(10) . . . . ?
C14 C13 S4 C16 2.6(10) . . . . ?
C12 C13 S4 C16 -179.6(10) . . . . ?
C15 C16 S4 C13 0.6(10) . . . . ?
C17 C16 S4 C13 173.7(9) . . . . ?
C19 C20 S5 C17 -0.4(10) . . . . ?
C25 C20 S5 C17 -176.4(12) . . . . ?
C18 C17 S5 C20 -2.1(10) . . . . ?
C16 C17 S5 C20 177.7(10) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.144

