# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_mo_d8v6978_1
_database_code_depnum_ccdc_archive 'CCDC 2548863'
loop_
_audit_author_name
_audit_author_address
'Florim Seljmani'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2026-04-23 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;
_audit_creation_date             2026-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
wtc401@alumni.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H24 O S4), C H2 Cl2'
_chemical_formula_sum            'C63 H50 Cl2 O2 S8'
_chemical_formula_weight         1166.41
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.649(3)
_cell_length_b                   14.877(4)
_cell_length_c                   14.912(3)
_cell_angle_alpha                76.215(6)
_cell_angle_beta                 69.224(4)
_cell_angle_gamma                71.805(7)
_cell_volume                     2661.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.079
_cell_measurement_theta_min      2.523
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            116216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             11252
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+1.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C52(H52), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B), C64(H64A,H64B), C44(H44A,H44B), C63(H63A,H63B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C25(H25), C29(H29), C31(H31), C38(H38), C40(H40), C41(H41), C42(H42),
  C46(H46), C48(H48), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C32(H32A,H32B,H32C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74953(6) 0.87812(5) 0.17831(5) 0.02738(16) Uani 1 1 d . . . . .
S2 S 0.52381(5) 0.86110(5) 0.26765(5) 0.01995(14) Uani 1 1 d . . . . .
S3 S 0.75146(5) 0.77907(5) -0.00523(5) 0.02200(15) Uani 1 1 d . . . . .
S4 S 0.51766(5) 0.78157(5) 0.10994(4) 0.01927(14) Uani 1 1 d . . . . .
S5 S 0.92989(6) 0.64133(6) 0.29891(6) 0.03126(18) Uani 1 1 d . . . . .
S6 S 0.69363(5) 0.64961(5) 0.35344(5) 0.02151(15) Uani 1 1 d . . . . .
S7 S 0.71677(5) 0.55441(5) 0.19571(5) 0.02245(15) Uani 1 1 d . . . . .
S8 S 0.95601(6) 0.52875(5) 0.11381(5) 0.02861(17) Uani 1 1 d . . . . .
Cl9 Cl 0.36768(8) 1.18592(8) 0.32212(7) 0.0555(3) Uani 1 1 d . . . . .
Cl10 Cl 0.41438(7) 1.13533(6) 0.50827(6) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.04347(16) 1.12533(14) 0.20865(14) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.09819(15) 0.68963(14) 0.42978(15) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.6397(3) 1.0651(2) 0.1175(2) 0.0401(8) Uani 1 1 d . . . . .
H1A H 0.647168 1.123314 0.071042 0.060 Uiso 1 1 calc R U . . .
H1B H 0.619208 1.079547 0.183465 0.060 Uiso 1 1 calc R U . . .
H1C H 0.583611 1.040876 0.111407 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7466(3) 0.9899(2) 0.0968(2) 0.0351(7) Uani 1 1 d . . . . .
H2A H 0.803154 1.017201 0.098780 0.042 Uiso 1 1 calc R U . . .
H2B H 0.765857 0.976150 0.029999 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6405(2) 0.84642(19) 0.16862(19) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.4444(2) 0.82501(17) 0.22043(17) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.3343(2) 0.83645(17) 0.26244(18) 0.0178(5) Uani 1 1 d . . . . .
C6 C 0.2599(2) 0.82338(18) 0.21936(18) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.2783(2) 0.77930(19) 0.14293(18) 0.0207(5) Uani 1 1 d . . . . .
H7 H 0.350733 0.745945 0.114048 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1971(2) 0.7786(2) 0.10135(18) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.2173(2) 0.6985(2) 0.05616(19) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.281723 0.649338 0.055072 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1472(2) 0.6888(2) 0.01358(19) 0.0286(6) Uani 1 1 d . . . . .
H10 H 0.161369 0.632109 -0.012651 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0552(2) 0.7626(2) 0.0092(2) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.006374 0.756903 -0.020173 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6501(2) 0.9410(2) -0.1124(2) 0.0294(6) Uani 1 1 d . . . . .
H12A H 0.705721 0.971223 -0.115427 0.044 Uiso 1 1 calc R U . . .
H12B H 0.587507 0.956163 -0.055303 0.044 Uiso 1 1 calc R U . . .
H12C H 0.627467 0.965114 -0.171025 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6959(2) 0.83307(19) -0.10538(19) 0.0238(6) Uani 1 1 d . . . . .
H13A H 0.753526 0.818351 -0.166690 0.029 Uiso 1 1 calc R U . . .
H13B H 0.637741 0.803234 -0.098740 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6388(2) 0.80891(18) 0.09567(18) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.1452(2) 0.86989(18) 0.27432(18) 0.0196(5) Uani 1 1 d . . . . .
H15 H 0.099311 0.823019 0.300845 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1532(2) 0.91140(18) 0.35533(18) 0.0197(5) Uani 1 1 d . . . . .
H16 H 0.108911 0.885928 0.420271 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1143(2) 1.01804(19) 0.33438(19) 0.0234(6) Uani 1 1 d . . . . .
C18 C 0.1133(2) 1.07875(19) 0.3887(2) 0.0246(6) Uani 1 1 d . . . . .
H18 H 0.084998 1.144971 0.370525 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1519(2) 1.05165(19) 0.47278(19) 0.0220(6) Uani 1 1 d . . . . .
C20 C 0.1062(2) 1.1149(2) 0.5428(2) 0.0265(6) Uani 1 1 d . . . . .
H20 H 0.053786 1.172295 0.532041 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1356(2) 1.0957(2) 0.6259(2) 0.0278(6) Uani 1 1 d . . . . .
H21 H 0.102396 1.138713 0.672301 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2138(2) 1.0131(2) 0.6417(2) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.232347 0.998266 0.700128 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2646(2) 0.95250(19) 0.57221(19) 0.0225(6) Uani 1 1 d . . . . .
H23 H 0.320855 0.898131 0.582249 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2355(2) 0.96892(18) 0.48737(18) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.3032(2) 0.90549(18) 0.41474(18) 0.0196(5) Uani 1 1 d . . . . .
H25 H 0.376043 0.877180 0.414486 0.023 Uiso 1 1 calc R U . . .
C26 C 0.2716(2) 0.88367(17) 0.34840(18) 0.0182(5) Uani 1 1 d . . . . .
C27 C 0.0787(2) 1.04418(19) 0.24633(19) 0.0241(6) Uani 1 1 d . . . . .
C28 C 0.0977(2) 0.9541(2) 0.21003(19) 0.0228(6) Uani 1 1 d . . . . .
C29 C 0.0758(2) 0.9440(2) 0.13251(19) 0.0255(6) Uani 1 1 d . . . . .
H29 H 0.039830 0.999763 0.098935 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1032(2) 0.8540(2) 0.09614(18) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.0364(2) 0.8440(2) 0.0482(2) 0.0292(6) Uani 1 1 d . . . . .
H31 H -0.024373 0.895338 0.042334 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8453(3) 0.6351(3) 0.5051(3) 0.0442(8) Uani 1 1 d . . . . .
H32A H 0.770722 0.646040 0.505008 0.066 Uiso 1 1 calc R U . A 1
H32B H 0.862513 0.696666 0.494926 0.066 Uiso 1 1 calc R U . A 1
H32C H 0.852966 0.599241 0.567590 0.066 Uiso 1 1 calc R U . A 1
C64 C 0.9221(3) 0.5784(3) 0.4246(2) 0.0403(8) Uani 1 1 d . . . B 1
H64A H 0.899809 0.518890 0.432965 0.048 Uiso 1 1 calc R U . . .
H64B H 0.995496 0.559724 0.431733 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8260(2) 0.61187(19) 0.2779(2) 0.0235(6) Uani 1 1 d . . . . .
C35 C 0.6287(2) 0.59859(18) 0.30287(18) 0.0181(5) Uani 1 1 d . . . . .
C36 C 0.5237(2) 0.59169(17) 0.34472(18) 0.0172(5) Uani 1 1 d . . . . .
C37 C 0.4666(2) 0.54755(17) 0.30671(18) 0.0182(5) Uani 1 1 d . . . . .
C38 C 0.4919(2) 0.52436(18) 0.21764(18) 0.0211(5) Uani 1 1 d . . . . .
H38 H 0.557171 0.536633 0.171908 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4300(2) 0.48235(19) 0.18355(19) 0.0226(6) Uani 1 1 d . . . . .
C40 C 0.4899(3) 0.4253(2) 0.1096(2) 0.0287(6) Uani 1 1 d . . . . .
H40 H 0.566689 0.411888 0.089172 0.034 Uiso 1 1 calc R U . . .
C41 C 0.4405(3) 0.3881(2) 0.0657(2) 0.0333(7) Uani 1 1 d . . . . .
H41 H 0.483503 0.347865 0.017661 0.040 Uiso 1 1 calc R U . . .
C42 C 0.3290(3) 0.4088(2) 0.0913(2) 0.0359(7) Uani 1 1 d . . . . .
H42 H 0.295127 0.383773 0.060535 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8357(2) 0.56789(19) 0.2048(2) 0.0238(6) Uani 1 1 d . . . . .
C44 C 0.9800(2) 0.3995(2) 0.1491(2) 0.0309(7) Uani 1 1 d . . . . .
H44A H 0.914013 0.380387 0.156542 0.037 Uiso 1 1 calc R U . . .
H44B H 1.039229 0.368012 0.096340 0.037 Uiso 1 1 calc R U . . .
C45 C 1.0095(3) 0.3640(2) 0.2419(2) 0.0375(7) Uani 1 1 d . . . . .
H45A H 1.023046 0.294162 0.255289 0.056 Uiso 1 1 calc R U . . .
H45B H 0.949721 0.392104 0.295326 0.056 Uiso 1 1 calc R U . . .
H45C H 1.074816 0.382542 0.235331 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2674(3) 0.4664(2) 0.1619(2) 0.0317(7) Uani 1 1 d . . . . .
H46 H 0.190723 0.482530 0.177816 0.038 Uiso 1 1 calc R U . . .
C47 C 0.3154(2) 0.50199(19) 0.2113(2) 0.0247(6) Uani 1 1 d . . . . .
C48 C 0.2426(2) 0.56395(19) 0.2829(2) 0.0249(6) Uani 1 1 d . . . . .
H48 H 0.173635 0.597376 0.275287 0.030 Uiso 1 1 calc R U . . .
C49 C 0.2644(2) 0.57783(18) 0.35832(19) 0.0211(5) Uani 1 1 d . . . . .
C50 C 0.1916(2) 0.64499(18) 0.4267(2) 0.0224(6) Uani 1 1 d . . . . .
C51 C 0.2507(2) 0.64791(18) 0.49135(18) 0.0201(5) Uani 1 1 d . . . . .
C52 C 0.3574(2) 0.57418(17) 0.47216(18) 0.0172(5) Uani 1 1 d . . . . .
H52 H 0.359835 0.524754 0.530544 0.021 Uiso 1 1 calc R U . . .
C53 C 0.4525(2) 0.61811(18) 0.43998(18) 0.0176(5) Uani 1 1 d . . . . .
C54 C 0.4625(2) 0.67025(18) 0.49758(18) 0.0193(5) Uani 1 1 d . . . . .
H54 H 0.525271 0.694161 0.474209 0.023 Uiso 1 1 calc R U . . .
C55 C 0.3874(2) 0.69411(18) 0.59197(18) 0.0208(5) Uani 1 1 d . . . . .
C56 C 0.4335(2) 0.70921(19) 0.65609(19) 0.0235(6) Uani 1 1 d . . . . .
H56 H 0.510037 0.696056 0.639226 0.028 Uiso 1 1 calc R U . . .
C57 C 0.3705(3) 0.7428(2) 0.7433(2) 0.0281(6) Uani 1 1 d . . . . .
H57 H 0.403973 0.750454 0.786082 0.034 Uiso 1 1 calc R U . . .
C58 C 0.2588(2) 0.7650(2) 0.7678(2) 0.0287(6) Uani 1 1 d . . . . .
H58 H 0.215186 0.788888 0.826916 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2113(2) 0.75224(19) 0.7059(2) 0.0272(6) Uani 1 1 d . . . . .
H59 H 0.134520 0.769141 0.722542 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2727(2) 0.71494(18) 0.61859(18) 0.0212(5) Uani 1 1 d . . . . .
C61 C 0.2144(2) 0.70710(19) 0.55768(19) 0.0230(6) Uani 1 1 d . . . . .
H61 H 0.143605 0.747828 0.565460 0.028 Uiso 1 1 calc R U . . .
C62 C 0.3662(2) 0.52843(18) 0.38599(17) 0.0175(5) Uani 1 1 d . . . . .
H62 H 0.372710 0.458152 0.404938 0.021 Uiso 1 1 calc R U . . .
C63 C 0.4400(3) 1.1000(3) 0.3951(2) 0.0440(8) Uani 1 1 d . . . . .
H63A H 0.518461 1.088953 0.360214 0.053 Uiso 1 1 calc R U . . .
H63B H 0.419944 1.038919 0.406431 0.053 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 C2 1.810(3) . ?
S1 C3 1.756(3) . ?
S2 C3 1.741(3) . ?
S2 C4 1.745(3) . ?
S3 C13 1.817(3) . ?
S3 C14 1.754(3) . ?
S4 C4 1.751(2) . ?
S4 C14 1.753(3) . ?
S5 C64 1.867(3) . ?
S5 C34 1.752(3) . ?
S6 C34 1.753(3) . ?
S6 C35 1.760(3) . ?
S7 C35 1.753(2) . ?
S7 C43 1.751(3) . ?
S8 C43 1.753(3) . ?
S8 C44 1.824(3) . ?
Cl9 C63 1.762(4) . ?
Cl10 C63 1.770(3) . ?
O1 C27 1.229(3) . ?
O2 C50 1.230(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C14 1.345(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.459(4) . ?
C5 C26 1.464(3) . ?
C6 C7 1.357(4) . ?
C6 C15 1.511(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.453(4) . ?
C8 C9 1.413(4) . ?
C8 C30 1.428(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C31 1.381(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.523(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.531(4) . ?
C15 C28 1.507(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.501(4) . ?
C16 C26 1.509(3) . ?
C17 C18 1.343(4) . ?
C17 C27 1.484(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.452(4) . ?
C19 C20 1.416(4) . ?
C19 C24 1.427(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C24 C25 1.466(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(4) . ?
C27 C28 1.478(4) . ?
C28 C29 1.343(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.455(4) . ?
C30 C31 1.400(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C64 1.513(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C34 C43 1.349(4) . ?
C35 C36 1.371(4) . ?
C36 C37 1.473(3) . ?
C36 C53 1.471(3) . ?
C37 C38 1.349(4) . ?
C37 C62 1.513(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.466(4) . ?
C39 C40 1.407(4) . ?
C39 C47 1.420(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(5) . ?
C42 H42 0.9500 . ?
C42 C46 1.379(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.506(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.413(4) . ?
C47 C48 1.456(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.335(4) . ?
C49 C50 1.474(4) . ?
C49 C62 1.506(4) . ?
C50 C51 1.474(4) . ?
C51 C52 1.504(3) . ?
C51 C61 1.339(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.510(3) . ?
C52 C62 1.544(3) . ?
C53 C54 1.351(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.464(3) . ?
C55 C56 1.406(4) . ?
C55 C60 1.421(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.409(4) . ?
C60 C61 1.447(4) . ?
C61 H61 0.9500 . ?
C62 H62 1.0000 . ?
C63 H63A 0.9900 . ?
C63 H63B 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
C3 S1 C2 100.74(14) . . ?
C3 S2 C4 96.93(12) . . ?
C14 S3 C13 102.24(13) . . ?
C4 S4 C14 96.85(12) . . ?
C34 S5 C64 101.52(14) . . ?
C34 S6 C35 97.89(13) . . ?
C43 S7 C35 97.22(13) . . ?
C43 S8 C44 100.73(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
S1 C2 H2A 108.3 . . ?
S1 C2 H2B 108.3 . . ?
C1 C2 S1 115.8(2) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
S2 C3 S1 115.49(15) . . ?
C14 C3 S1 127.4(2) . . ?
C14 C3 S2 117.1(2) . . ?
S2 C4 S4 112.65(14) . . ?
C5 C4 S2 123.17(19) . . ?
C5 C4 S4 124.0(2) . . ?
C4 C5 C6 126.3(2) . . ?
C4 C5 C26 123.5(2) . . ?
C6 C5 C26 109.0(2) . . ?
C5 C6 C15 109.1(2) . . ?
C7 C6 C5 131.2(2) . . ?
C7 C6 C15 119.7(2) . . ?
C6 C7 H7 117.1 . . ?
C6 C7 C8 125.8(2) . . ?
C8 C7 H7 117.1 . . ?
C9 C8 C7 116.6(2) . . ?
C9 C8 C30 117.3(2) . . ?
C30 C8 C7 126.0(3) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.6 . . ?
C31 C11 C10 118.9(3) . . ?
C31 C11 H11 120.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
S3 C13 H13A 108.6 . . ?
S3 C13 H13B 108.6 . . ?
C12 C13 S3 114.6(2) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
S4 C14 S3 119.76(15) . . ?
C3 C14 S3 124.0(2) . . ?
C3 C14 S4 116.1(2) . . ?
C6 C15 H15 111.5 . . ?
C6 C15 C16 106.3(2) . . ?
C16 C15 H15 111.5 . . ?
C28 C15 C6 109.8(2) . . ?
C28 C15 H15 111.5 . . ?
C28 C15 C16 105.9(2) . . ?
C15 C16 H16 111.1 . . ?
C17 C16 C15 106.9(2) . . ?
C17 C16 H16 111.1 . . ?
C17 C16 C26 110.1(2) . . ?
C26 C16 C15 106.3(2) . . ?
C26 C16 H16 111.1 . . ?
C18 C17 C16 123.7(3) . . ?
C18 C17 C27 126.5(3) . . ?
C27 C17 C16 109.8(2) . . ?
C17 C18 H18 117.3 . . ?
C17 C18 C19 125.5(3) . . ?
C19 C18 H18 117.3 . . ?
C20 C19 C18 117.0(2) . . ?
C20 C19 C24 118.1(3) . . ?
C24 C19 C18 124.8(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C25 124.7(2) . . ?
C23 C24 C19 118.3(2) . . ?
C23 C24 C25 116.6(2) . . ?
C24 C25 H25 117.0 . . ?
C26 C25 C24 126.0(2) . . ?
C26 C25 H25 117.0 . . ?
C5 C26 C16 108.9(2) . . ?
C25 C26 C5 131.1(2) . . ?
C25 C26 C16 119.9(2) . . ?
O1 C27 C17 126.7(3) . . ?
O1 C27 C28 126.3(3) . . ?
C28 C27 C17 107.0(2) . . ?
C27 C28 C15 110.4(2) . . ?
C29 C28 C15 122.3(3) . . ?
C29 C28 C27 127.3(3) . . ?
C28 C29 H29 117.6 . . ?
C28 C29 C30 124.9(3) . . ?
C30 C29 H29 117.6 . . ?
C8 C30 C29 123.8(3) . . ?
C31 C30 C8 118.6(3) . . ?
C31 C30 C29 117.4(3) . . ?
C11 C31 C30 122.7(3) . . ?
C11 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C64 C32 H32A 109.5 . . ?
C64 C32 H32B 109.5 . . ?
C64 C32 H32C 109.5 . . ?
S5 C64 H64A 108.4 . . ?
S5 C64 H64B 108.4 . . ?
C32 C64 S5 115.5(3) . . ?
C32 C64 H64A 108.4 . . ?
C32 C64 H64B 108.4 . . ?
H64A C64 H64B 107.5 . . ?
S5 C34 S6 117.90(15) . . ?
C43 C34 S5 126.6(2) . . ?
C43 C34 S6 115.3(2) . . ?
S7 C35 S6 111.35(14) . . ?
C36 C35 S6 123.67(19) . . ?
C36 C35 S7 124.9(2) . . ?
C35 C36 C37 125.8(2) . . ?
C35 C36 C53 125.8(2) . . ?
C53 C36 C37 108.1(2) . . ?
C36 C37 C62 109.3(2) . . ?
C38 C37 C36 129.9(2) . . ?
C38 C37 C62 120.8(2) . . ?
C37 C38 H38 116.4 . . ?
C37 C38 C39 127.3(2) . . ?
C39 C38 H38 116.4 . . ?
C40 C39 C38 116.3(3) . . ?
C40 C39 C47 117.5(3) . . ?
C47 C39 C38 125.8(2) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.4 . . ?
C46 C42 C41 119.3(3) . . ?
C46 C42 H42 120.4 . . ?
S7 C43 S8 116.88(16) . . ?
C34 C43 S7 117.3(2) . . ?
C34 C43 S8 125.7(2) . . ?
S8 C44 H44A 108.7 . . ?
S8 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 S8 114.0(2) . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 119.2 . . ?
C42 C46 C47 121.6(3) . . ?
C47 C46 H46 119.2 . . ?
C39 C47 C48 123.9(2) . . ?
C46 C47 C39 119.0(3) . . ?
C46 C47 C48 116.9(3) . . ?
C47 C48 H48 117.2 . . ?
C49 C48 C47 125.6(3) . . ?
C49 C48 H48 117.2 . . ?
C48 C49 C50 124.5(3) . . ?
C48 C49 C62 125.6(2) . . ?
C50 C49 C62 109.9(2) . . ?
O2 C50 C49 126.1(3) . . ?
O2 C50 C51 126.4(3) . . ?
C49 C50 C51 107.5(2) . . ?
C50 C51 C52 109.9(2) . . ?
C61 C51 C50 125.0(3) . . ?
C61 C51 C52 125.1(2) . . ?
C51 C52 H52 110.6 . . ?
C51 C52 C53 112.4(2) . . ?
C51 C52 C62 106.1(2) . . ?
C53 C52 H52 110.6 . . ?
C53 C52 C62 106.4(2) . . ?
C62 C52 H52 110.6 . . ?
C36 C53 C52 109.2(2) . . ?
C54 C53 C36 130.4(2) . . ?
C54 C53 C52 120.4(2) . . ?
C53 C54 H54 116.3 . . ?
C53 C54 C55 127.4(2) . . ?
C55 C54 H54 116.3 . . ?
C56 C55 C54 116.0(2) . . ?
C56 C55 C60 117.9(2) . . ?
C60 C55 C54 125.6(2) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(3) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.5(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122.2(3) . . ?
C60 C59 H59 118.9 . . ?
C55 C60 C61 123.8(2) . . ?
C59 C60 C55 118.5(3) . . ?
C59 C60 C61 117.5(2) . . ?
C51 C61 C60 126.2(3) . . ?
C51 C61 H61 116.9 . . ?
C60 C61 H61 116.9 . . ?
C37 C62 C52 105.9(2) . . ?
C37 C62 H62 110.8 . . ?
C49 C62 C37 112.4(2) . . ?
C49 C62 C52 106.1(2) . . ?
C49 C62 H62 110.8 . . ?
C52 C62 H62 110.8 . . ?
Cl9 C63 Cl10 112.6(2) . . ?
Cl9 C63 H63A 109.1 . . ?
Cl9 C63 H63B 109.1 . . ?
Cl10 C63 H63A 109.1 . . ?
Cl10 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C14 S3 2.7(4) . . . . ?
S1 C3 C14 S4 178.01(16) . . . . ?
S2 C3 C14 S3 -174.33(15) . . . . ?
S2 C3 C14 S4 0.9(3) . . . . ?
S2 C4 C5 C6 168.9(2) . . . . ?
S2 C4 C5 C26 2.8(4) . . . . ?
S4 C4 C5 C6 -6.0(4) . . . . ?
S4 C4 C5 C26 -172.16(19) . . . . ?
S5 C34 C43 S7 -175.59(16) . . . . ?
S5 C34 C43 S8 0.7(4) . . . . ?
S6 C34 C43 S7 -0.2(3) . . . . ?
S6 C34 C43 S8 176.06(16) . . . . ?
S6 C35 C36 C37 -178.4(2) . . . . ?
S6 C35 C36 C53 -5.0(4) . . . . ?
S7 C35 C36 C37 -0.9(4) . . . . ?
S7 C35 C36 C53 172.5(2) . . . . ?
O1 C27 C28 C15 178.0(3) . . . . ?
O1 C27 C28 C29 -3.2(5) . . . . ?
O2 C50 C51 C52 172.9(2) . . . . ?
O2 C50 C51 C61 -6.7(4) . . . . ?
C2 S1 C3 S2 -105.72(17) . . . . ?
C2 S1 C3 C14 77.2(3) . . . . ?
C3 S1 C2 C1 55.1(3) . . . . ?
C3 S2 C4 S4 6.21(16) . . . . ?
C3 S2 C4 C5 -169.2(2) . . . . ?
C4 S2 C3 S1 178.16(15) . . . . ?
C4 S2 C3 C14 -4.4(2) . . . . ?
C4 S4 C14 S3 178.51(16) . . . . ?
C4 S4 C14 C3 3.0(2) . . . . ?
C4 C5 C6 C7 16.1(4) . . . . ?
C4 C5 C6 C15 -163.5(2) . . . . ?
C4 C5 C26 C16 162.2(2) . . . . ?
C4 C5 C26 C25 -16.3(4) . . . . ?
C5 C6 C7 C8 -174.0(3) . . . . ?
C5 C6 C15 C16 -0.8(3) . . . . ?
C5 C6 C15 C28 113.3(2) . . . . ?
C6 C5 C26 C16 -6.1(3) . . . . ?
C6 C5 C26 C25 175.5(3) . . . . ?
C6 C7 C8 C9 -151.7(3) . . . . ?
C6 C7 C8 C30 33.0(4) . . . . ?
C6 C15 C16 C17 114.9(2) . . . . ?
C6 C15 C16 C26 -2.8(3) . . . . ?
C6 C15 C28 C27 -113.2(2) . . . . ?
C6 C15 C28 C29 67.8(3) . . . . ?
C7 C6 C15 C16 179.5(2) . . . . ?
C7 C6 C15 C28 -66.4(3) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C7 C8 C30 C29 0.2(4) . . . . ?
C7 C8 C30 C31 176.1(2) . . . . ?
C8 C9 C10 C11 3.8(4) . . . . ?
C8 C30 C31 C11 2.7(4) . . . . ?
C9 C8 C30 C29 -175.2(2) . . . . ?
C9 C8 C30 C31 0.8(4) . . . . ?
C9 C10 C11 C31 -0.2(4) . . . . ?
C10 C11 C31 C30 -3.0(4) . . . . ?
C13 S3 C14 S4 52.91(19) . . . . ?
C13 S3 C14 C3 -132.0(2) . . . . ?
C14 S3 C13 C12 60.1(2) . . . . ?
C14 S4 C4 S2 -5.82(16) . . . . ?
C14 S4 C4 C5 169.6(2) . . . . ?
C15 C6 C7 C8 5.6(4) . . . . ?
C15 C16 C17 C18 -177.7(2) . . . . ?
C15 C16 C17 C27 2.1(3) . . . . ?
C15 C16 C26 C5 5.4(3) . . . . ?
C15 C16 C26 C25 -176.0(2) . . . . ?
C15 C28 C29 C30 -5.7(4) . . . . ?
C16 C15 C28 C27 1.1(3) . . . . ?
C16 C15 C28 C29 -177.8(2) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C16 C17 C27 O1 -179.2(3) . . . . ?
C16 C17 C27 C28 -1.4(3) . . . . ?
C17 C16 C26 C5 -110.0(2) . . . . ?
C17 C16 C26 C25 68.6(3) . . . . ?
C17 C18 C19 C20 -154.5(3) . . . . ?
C17 C18 C19 C24 28.7(4) . . . . ?
C17 C27 C28 C15 0.2(3) . . . . ?
C17 C27 C28 C29 179.0(3) . . . . ?
C18 C17 C27 O1 0.6(5) . . . . ?
C18 C17 C27 C28 178.4(3) . . . . ?
C18 C19 C20 C21 179.0(3) . . . . ?
C18 C19 C24 C23 179.5(2) . . . . ?
C18 C19 C24 C25 7.6(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C19 C24 C25 C26 -33.9(4) . . . . ?
C20 C19 C24 C23 2.7(4) . . . . ?
C20 C19 C24 C25 -169.2(2) . . . . ?
C20 C21 C22 C23 2.4(4) . . . . ?
C21 C22 C23 C24 -3.5(4) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C22 C23 C24 C25 173.5(2) . . . . ?
C23 C24 C25 C26 154.0(3) . . . . ?
C24 C19 C20 C21 -3.9(4) . . . . ?
C24 C25 C26 C5 167.5(3) . . . . ?
C24 C25 C26 C16 -10.8(4) . . . . ?
C26 C5 C6 C7 -176.1(3) . . . . ?
C26 C5 C6 C15 4.3(3) . . . . ?
C26 C16 C17 C18 -62.6(3) . . . . ?
C26 C16 C17 C27 117.2(2) . . . . ?
C27 C17 C18 C19 -177.9(3) . . . . ?
C27 C28 C29 C30 175.5(3) . . . . ?
C28 C15 C16 C17 -1.9(3) . . . . ?
C28 C15 C16 C26 -119.6(2) . . . . ?
C28 C29 C30 C8 -33.0(4) . . . . ?
C28 C29 C30 C31 151.0(3) . . . . ?
C29 C30 C31 C11 178.9(3) . . . . ?
C30 C8 C9 C10 -4.0(4) . . . . ?
C64 S5 C34 S6 61.6(2) . . . . ?
C64 S5 C34 C43 -123.1(3) . . . . ?
C34 S5 C64 C32 -88.5(3) . . . . ?
C34 S6 C35 S7 -9.30(17) . . . . ?
C34 S6 C35 C36 168.5(2) . . . . ?
C35 S6 C34 S5 -178.27(16) . . . . ?
C35 S6 C34 C43 5.9(2) . . . . ?
C35 S7 C43 S8 177.77(16) . . . . ?
C35 S7 C43 C34 -5.6(2) . . . . ?
C35 C36 C37 C38 -16.1(4) . . . . ?
C35 C36 C37 C62 163.7(2) . . . . ?
C35 C36 C53 C52 -163.7(2) . . . . ?
C35 C36 C53 C54 14.7(4) . . . . ?
C36 C37 C38 C39 -178.4(3) . . . . ?
C36 C37 C62 C49 121.8(2) . . . . ?
C36 C37 C62 C52 6.4(3) . . . . ?
C36 C53 C54 C55 179.7(2) . . . . ?
C37 C36 C53 C52 10.6(3) . . . . ?
C37 C36 C53 C54 -171.0(3) . . . . ?
C37 C38 C39 C40 -151.5(3) . . . . ?
C37 C38 C39 C47 35.3(4) . . . . ?
C38 C37 C62 C49 -58.4(3) . . . . ?
C38 C37 C62 C52 -173.8(2) . . . . ?
C38 C39 C40 C41 -174.6(3) . . . . ?
C38 C39 C47 C46 171.1(3) . . . . ?
C38 C39 C47 C48 -3.5(4) . . . . ?
C39 C40 C41 C42 2.3(5) . . . . ?
C39 C47 C48 C49 -29.9(4) . . . . ?
C40 C39 C47 C46 -2.0(4) . . . . ?
C40 C39 C47 C48 -176.6(3) . . . . ?
C40 C41 C42 C46 -0.7(5) . . . . ?
C41 C42 C46 C47 -2.2(4) . . . . ?
C42 C46 C47 C39 3.6(4) . . . . ?
C42 C46 C47 C48 178.6(3) . . . . ?
C43 S7 C35 S6 9.13(16) . . . . ?
C43 S7 C35 C36 -168.6(2) . . . . ?
C43 S8 C44 C45 -68.7(2) . . . . ?
C44 S8 C43 S7 -75.04(19) . . . . ?
C44 S8 C43 C34 108.7(3) . . . . ?
C46 C47 C48 C49 155.4(3) . . . . ?
C47 C39 C40 C41 -0.8(4) . . . . ?
C47 C48 C49 C50 176.5(2) . . . . ?
C47 C48 C49 C62 -3.1(4) . . . . ?
C48 C49 C50 O2 7.6(4) . . . . ?
C48 C49 C50 C51 -173.0(3) . . . . ?
C48 C49 C62 C37 60.1(3) . . . . ?
C48 C49 C62 C52 175.4(3) . . . . ?
C49 C50 C51 C52 -6.4(3) . . . . ?
C49 C50 C51 C61 173.9(2) . . . . ?
C50 C49 C62 C37 -119.5(2) . . . . ?
C50 C49 C62 C52 -4.2(3) . . . . ?
C50 C51 C52 C53 119.7(2) . . . . ?
C50 C51 C52 C62 3.8(3) . . . . ?
C50 C51 C61 C60 -176.7(2) . . . . ?
C51 C52 C53 C36 -122.2(2) . . . . ?
C51 C52 C53 C54 59.2(3) . . . . ?
C51 C52 C62 C37 119.9(2) . . . . ?
C51 C52 C62 C49 0.2(3) . . . . ?
C52 C51 C61 C60 3.7(4) . . . . ?
C52 C53 C54 C55 -2.0(4) . . . . ?
C53 C36 C37 C38 169.6(3) . . . . ?
C53 C36 C37 C62 -10.6(3) . . . . ?
C53 C52 C62 C37 0.0(3) . . . . ?
C53 C52 C62 C49 -119.6(2) . . . . ?
C53 C54 C55 C56 152.0(3) . . . . ?
C53 C54 C55 C60 -36.5(4) . . . . ?
C54 C55 C56 C57 172.6(2) . . . . ?
C54 C55 C60 C59 -169.4(2) . . . . ?
C54 C55 C60 C61 5.7(4) . . . . ?
C55 C56 C57 C58 -1.9(4) . . . . ?
C55 C60 C61 C51 28.1(4) . . . . ?
C56 C55 C60 C59 1.9(4) . . . . ?
C56 C55 C60 C61 177.0(2) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C57 C58 C59 C60 1.5(4) . . . . ?
C58 C59 C60 C55 -2.9(4) . . . . ?
C58 C59 C60 C61 -178.3(3) . . . . ?
C59 C60 C61 C51 -156.8(3) . . . . ?
C60 C55 C56 C57 0.4(4) . . . . ?
C61 C51 C52 C53 -60.7(3) . . . . ?
C61 C51 C52 C62 -176.6(2) . . . . ?
C62 C37 C38 C39 1.8(4) . . . . ?
C62 C49 C50 O2 -172.8(2) . . . . ?
C62 C49 C50 C51 6.6(3) . . . . ?
C62 C52 C53 C36 -6.5(3) . . . . ?
C62 C52 C53 C54 174.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
