# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1864794'
loop_
_audit_author_name
_audit_author_address
'MAJID HUSSAIN'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2018-08-30 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H6 O3 S2'
_chemical_formula_weight         1006.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.1547(2)
_cell_length_b                   17.1668(2)
_cell_length_c                   24.9689(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7781.76(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    11762
_cell_measurement_theta_min      4.3590
_cell_measurement_theta_max      71.2670

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.800
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_T_min  0.60768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            19182
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         71.237
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7358
_reflns_number_gt                6541
_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       'CrysAlisPro (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_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)+(0.0623P)²+5.7658P] 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         7358
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46029(5) 0.87939(5) 0.45108(5) 0.0853(3) Uani 1 1 d . . . . .
S2 S 0.56967(7) 1.00297(7) 0.41301(5) 0.0998(3) Uani 1 1 d . . . . .
O2 O 0.61650(8) 0.76716(8) 0.47475(6) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.71230(8) 0.55332(8) 0.47927(5) 0.0355(3) Uani 1 1 d . . . . .
O3 O 0.54776(11) 0.72927(10) 0.40561(8) 0.0631(5) Uani 1 1 d . . . . .
C65 C 0.67191(10) 0.75460(11) 0.51082(7) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.61685(10) 0.56449(10) 0.40963(7) 0.0278(4) Uani 1 1 d . . . . .
C64 C 0.70792(10) 0.68414(11) 0.51488(7) 0.0291(4) Uani 1 1 d . . . . .
C63 C 0.68263(10) 0.62504(10) 0.47919(7) 0.0288(4) Uani 1 1 d . . . . .
C3 C 0.62789(11) 0.57535(10) 0.34913(8) 0.0298(4) Uani 1 1 d . . . . .
C6 C 0.73355(10) 0.47427(11) 0.39973(8) 0.0303(4) Uani 1 1 d . . . . .
C61 C 0.62925(10) 0.63702(11) 0.44294(8) 0.0294(4) Uani 1 1 d . . . . .
C66 C 0.69150(11) 0.81869(11) 0.54407(7) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.67540(10) 0.50726(10) 0.43696(7) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.68954(11) 0.55128(11) 0.32232(8) 0.0327(4) Uani 1 1 d . . . . .
C9 C 0.64320(12) 0.43344(11) 0.46119(7) 0.0325(4) Uani 1 1 d . . . . .
C12 C 0.53735(10) 0.53448(11) 0.41020(8) 0.0326(4) Uani 1 1 d . . . . .
C14 C 0.55834(12) 0.57502(11) 0.32248(8) 0.0349(4) Uani 1 1 d . . . . .
C7 C 0.74748(11) 0.39468(12) 0.41323(8) 0.0356(5) Uani 1 1 d . . . . .
C13 C 0.50275(11) 0.55033(11) 0.35991(9) 0.0374(5) Uani 1 1 d . . . . .
C5 C 0.74354(10) 0.49945(12) 0.34819(8) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.69158(13) 0.36936(12) 0.45070(8) 0.0369(5) Uani 1 1 d . . . . .
C10 C 0.56924(12) 0.42047(12) 0.46626(7) 0.0368(5) Uani 1 1 d . . . . .
C55 C 0.56848(12) 0.19954(11) 0.25616(9) 0.0382(5) Uani 1 1 d . . . . .
C11 C 0.51501(11) 0.47196(12) 0.44034(8) 0.0369(5) Uani 1 1 d . . . . .
C71 C 0.75283(12) 0.80916(12) 0.57851(8) 0.0361(4) Uani 1 1 d . . . . .
C60 C 0.51743(12) 0.24814(12) 0.23182(9) 0.0404(5) Uani 1 1 d . . . . .
C62 C 0.59354(11) 0.71047(12) 0.43752(8) 0.0352(4) Uani 1 1 d . . . . .
C19 C 0.77093(11) 0.44622(13) 0.30805(9) 0.0399(5) Uani 1 1 d . . . . .
C17 C 0.68510(13) 0.52824(12) 0.26668(8) 0.0410(5) Uani 1 1 d . . . . .
C54 C 0.64649(12) 0.21368(12) 0.24956(9) 0.0392(5) Uani 1 1 d . . . . .
C41 C 0.62707(13) 0.17070(11) 0.33720(9) 0.0415(5) Uani 1 1 d . . . . .
C15 C 0.55301(14) 0.55427(11) 0.26840(9) 0.0425(5) Uani 1 1 d . . . . .
C20 C 0.78662(10) 0.36915(13) 0.32167(10) 0.0427(5) Uani 1 1 d . . . . .
C40 C 0.68264(12) 0.19575(12) 0.29974(9) 0.0414(5) Uani 1 1 d . . . . .
C73 C 0.76808(12) 0.67542(12) 0.55048(8) 0.0382(5) Uani 1 1 d . . . . .
H73 H 0.7919 0.6277 0.5535 0.046 Uiso 1 1 calc R U . . .
C56 C 0.55650(13) 0.17296(11) 0.31044(9) 0.0402(5) Uani 1 1 d . . . . .
C67 C 0.65320(13) 0.89003(12) 0.54357(9) 0.0414(5) Uani 1 1 d . . . . .
H67 H 0.6124 0.8964 0.5215 0.050 Uiso 1 1 calc R U . . .
C22 C 0.74636(12) 0.26348(12) 0.37321(10) 0.0431(5) Uani 1 1 d . . . . .
C18 C 0.73493(13) 0.46396(13) 0.25816(9) 0.0431(5) Uani 1 1 d . . . . .
C59 C 0.45202(12) 0.27210(13) 0.26054(10) 0.0443(5) Uani 1 1 d . . . . .
C21 C 0.77457(10) 0.34255(12) 0.37539(10) 0.0398(5) Uani 1 1 d . . . . .
C51 C 0.54235(14) 0.31320(13) 0.19966(8) 0.0439(5) Uani 1 1 d . . . . .
C57 C 0.49372(13) 0.19624(12) 0.33815(10) 0.0443(5) Uani 1 1 d . . . . .
C53 C 0.67031(13) 0.27657(13) 0.21911(9) 0.0428(5) Uani 1 1 d . . . . .
C24 C 0.66487(14) 0.29331(12) 0.44887(8) 0.0426(5) Uani 1 1 d . . . . .
C28 C 0.45434(12) 0.42425(14) 0.42211(10) 0.0454(6) Uani 1 1 d . . . . .
C42 C 0.63210(14) 0.19217(11) 0.39105(9) 0.0450(5) Uani 1 1 d . . . . .
C25 C 0.58783(15) 0.27960(13) 0.45557(8) 0.0450(6) Uani 1 1 d . . . . .
C30 C 0.44302(11) 0.50517(13) 0.34229(11) 0.0454(6) Uani 1 1 d . . . . .
C38 C 0.76610(11) 0.30656(14) 0.28545(10) 0.0449(5) Uani 1 1 d . . . . .
C37 C 0.73155(13) 0.32374(14) 0.23734(9) 0.0454(5) Uani 1 1 d . . . . .
C36 C 0.71579(14) 0.40364(14) 0.22306(9) 0.0475(6) Uani 1 1 d . . . . .
C23 C 0.69299(14) 0.23956(12) 0.40901(9) 0.0436(5) Uani 1 1 d . . . . .
C31 C 0.43832(12) 0.48310(13) 0.28626(11) 0.0488(6) Uani 1 1 d . . . . .
C69 C 0.73764(16) 0.94179(14) 0.60878(11) 0.0562(7) Uani 1 1 d . . . . .
H69 H 0.7528 0.9833 0.6300 0.067 Uiso 1 1 calc R U . . .
C46 C 0.41293(12) 0.30107(15) 0.35270(11) 0.0507(6) Uani 1 1 d . . . . .
C26 C 0.54048(14) 0.34201(13) 0.46372(8) 0.0450(6) Uani 1 1 d . . . . .
C39 C 0.74131(12) 0.24162(13) 0.31717(10) 0.0433(5) Uani 1 1 d . . . . .
C72 C 0.79086(14) 0.73706(13) 0.58025(9) 0.0439(5) Uani 1 1 d . . . . .
H72 H 0.8320 0.7319 0.6021 0.053 Uiso 1 1 calc R U . . .
C43 C 0.56672(15) 0.21669(13) 0.41963(9) 0.0471(6) Uani 1 1 d . . . . .
C32 C 0.49173(14) 0.50720(12) 0.25038(10) 0.0475(6) Uani 1 1 d . . . . .
C48 C 0.41021(12) 0.40402(15) 0.28415(12) 0.0508(6) Uani 1 1 d . . . . .
C44 C 0.49912(14) 0.21905(13) 0.39398(10) 0.0485(6) Uani 1 1 d . . . . .
C70 C 0.77546(15) 0.87340(14) 0.61011(10) 0.0499(6) Uani 1 1 d . . . . .
H70 H 0.8167 0.8688 0.6320 0.060 Uiso 1 1 calc R U . . .
C27 C 0.47052(13) 0.34427(15) 0.43660(10) 0.0494(6) Uani 1 1 d . . . . .
C50 C 0.49225(14) 0.37740(13) 0.20850(9) 0.0473(6) Uani 1 1 d . . . . .
C58 C 0.44052(12) 0.24698(14) 0.31280(11) 0.0466(6) Uani 1 1 d . . . . .
C74 C 0.51414(15) 0.94240(15) 0.43268(10) 0.0531(6) Uani 1 1 d . . . . .
C33 C 0.51954(15) 0.45343(13) 0.21051(9) 0.0486(6) Uani 1 1 d . . . . .
C49 C 0.43677(13) 0.35237(14) 0.24602(11) 0.0485(6) Uani 1 1 d . . . . .
C47 C 0.39794(11) 0.37799(15) 0.33853(12) 0.0523(7) Uani 1 1 d . . . . .
C34 C 0.59742(16) 0.46773(14) 0.20401(8) 0.0481(6) Uani 1 1 d . . . . .
C68 C 0.67613(15) 0.95006(14) 0.57563(11) 0.0540(6) Uani 1 1 d . . . . .
H68 H 0.6504 0.9969 0.5753 0.065 Uiso 1 1 calc R U . . .
C52 C 0.61725(15) 0.32710(14) 0.19367(8) 0.0450(5) Uani 1 1 d . . . . .
C29 C 0.41858(11) 0.44093(14) 0.37437(11) 0.0487(6) Uani 1 1 d . . . . .
C16 C 0.61790(15) 0.53064(12) 0.23997(8) 0.0437(5) Uani 1 1 d . . . . .
C45 C 0.44955(13) 0.28408(14) 0.40237(10) 0.0496(6) Uani 1 1 d . . . . .
C35 C 0.64544(15) 0.40596(14) 0.19591(8) 0.0474(6) Uani 1 1 d . . . . .


_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 C74 1.529(3) . ?
S2 C74 1.529(3) . ?
O2 C65 1.367(2) . ?
O2 C62 1.409(2) . ?
O1 C63 1.344(2) . ?
O1 C1 1.480(2) . ?
O3 C62 1.196(3) . ?
C65 C64 1.379(3) . ?
C65 C66 1.423(3) . ?
C2 C61 1.514(2) . ?
C2 C12 1.533(3) . ?
C2 C3 1.535(3) . ?
C2 C1 1.600(2) . ?
C64 C73 1.416(3) . ?
C64 C63 1.426(3) . ?
C63 C61 1.342(3) . ?
C3 C4 1.368(3) . ?
C3 C14 1.427(3) . ?
C6 C5 1.370(3) . ?
C6 C7 1.430(3) . ?
C6 C1 1.516(3) . ?
C61 C62 1.424(3) . ?
C66 C67 1.408(3) . ?
C66 C71 1.416(3) . ?
C1 C9 1.521(3) . ?
C4 C17 1.447(3) . ?
C4 C5 1.473(3) . ?
C9 C10 1.367(3) . ?
C9 C8 1.432(3) . ?
C12 C11 1.372(3) . ?
C12 C13 1.430(3) . ?
C14 C15 1.400(3) . ?
C14 C13 1.439(3) . ?
C7 C21 1.391(3) . ?
C7 C8 1.447(3) . ?
C13 C30 1.404(3) . ?
C5 C19 1.444(3) . ?
C8 C24 1.393(3) . ?
C10 C26 1.446(3) . ?
C10 C11 1.473(3) . ?
C55 C60 1.387(3) . ?
C55 C54 1.446(3) . ?
C55 C56 1.447(3) . ?
C11 C28 1.446(3) . ?
C71 C70 1.417(3) . ?
C71 C72 1.418(3) . ?
C60 C59 1.447(3) . ?
C60 C51 1.448(3) . ?
C19 C20 1.395(3) . ?
C19 C18 1.439(3) . ?
C17 C16 1.391(3) . ?
C17 C18 1.443(3) . ?
C54 C53 1.390(3) . ?
C54 C40 1.447(3) . ?
C41 C42 1.397(3) . ?
C41 C40 1.441(3) . ?
C41 C56 1.445(3) . ?
C15 C16 1.434(4) . ?
C15 C32 1.447(3) . ?
C20 C21 1.434(3) . ?
C20 C38 1.453(3) . ?
C40 C39 1.394(3) . ?
C73 C72 1.358(3) . ?
C73 H73 0.9300 . ?
C56 C57 1.392(3) . ?
C67 C68 1.370(3) . ?
C67 H67 0.9300 . ?
C22 C23 1.381(4) . ?
C22 C39 1.452(3) . ?
C22 C21 1.452(3) . ?
C18 C36 1.400(3) . ?
C59 C58 1.390(4) . ?
C59 C49 1.452(3) . ?
C51 C52 1.389(4) . ?
C51 C50 1.446(3) . ?
C57 C58 1.446(4) . ?
C57 C44 1.451(3) . ?
C53 C52 1.443(3) . ?
C53 C37 1.449(3) . ?
C24 C25 1.428(4) . ?
C24 C23 1.450(3) . ?
C28 C29 1.387(4) . ?
C28 C27 1.450(4) . ?
C42 C23 1.444(3) . ?
C42 C43 1.447(4) . ?
C25 C26 1.389(4) . ?
C25 C43 1.456(3) . ?
C30 C29 1.433(4) . ?
C30 C31 1.452(4) . ?
C38 C37 1.387(4) . ?
C38 C39 1.440(4) . ?
C37 C36 1.446(4) . ?
C36 C35 1.447(4) . ?
C31 C32 1.384(4) . ?
C31 C48 1.451(3) . ?
C69 C70 1.360(4) . ?
C69 C68 1.397(4) . ?
C69 H69 0.9300 . ?
C46 C47 1.394(4) . ?
C46 C45 1.437(4) . ?
C46 C58 1.451(3) . ?
C26 C27 1.440(4) . ?
C72 H72 0.9300 . ?
C43 C44 1.385(4) . ?
C32 C33 1.448(3) . ?
C48 C49 1.387(4) . ?
C48 C47 1.447(4) . ?
C44 C45 1.449(4) . ?
C70 H70 0.9300 . ?
C27 C45 1.394(3) . ?
C50 C33 1.397(3) . ?
C50 C49 1.441(4) . ?
C33 C34 1.444(4) . ?
C47 C29 1.452(3) . ?
C34 C35 1.388(4) . ?
C34 C16 1.453(3) . ?
C68 H68 0.9300 . ?
C52 C35 1.448(3) . ?

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
C65 O2 C62 122.91(15) . . ?
C63 O1 C1 107.88(14) . . ?
O2 C65 C64 122.38(17) . . ?
O2 C65 C66 116.49(17) . . ?
C64 C65 C66 121.12(17) . . ?
C61 C2 C12 114.29(15) . . ?
C61 C2 C3 114.91(15) . . ?
C12 C2 C3 99.95(15) . . ?
C61 C2 C1 99.90(14) . . ?
C12 C2 C1 114.54(15) . . ?
C3 C2 C1 114.04(15) . . ?
C65 C64 C73 120.30(17) . . ?
C65 C64 C63 115.18(17) . . ?
C73 C64 C63 124.43(18) . . ?
C61 C63 O1 115.53(16) . . ?
C61 C63 C64 123.02(17) . . ?
O1 C63 C64 121.44(17) . . ?
C4 C3 C14 119.63(18) . . ?
C4 C3 C2 123.48(17) . . ?
C14 C3 C2 110.04(17) . . ?
C5 C6 C7 119.98(18) . . ?
C5 C6 C1 123.39(17) . . ?
C7 C6 C1 109.61(17) . . ?
C63 C61 C62 121.90(17) . . ?
C63 C61 C2 110.60(16) . . ?
C62 C61 C2 127.46(17) . . ?
C67 C66 C71 119.61(18) . . ?
C67 C66 C65 122.93(19) . . ?
C71 C66 C65 117.46(18) . . ?
O1 C1 C6 108.79(14) . . ?
O1 C1 C9 109.58(14) . . ?
C6 C1 C9 101.55(15) . . ?
O1 C1 C2 106.08(13) . . ?
C6 C1 C2 115.50(15) . . ?
C9 C1 C2 115.19(15) . . ?
C3 C4 C17 120.46(19) . . ?
C3 C4 C5 120.82(17) . . ?
C17 C4 C5 107.04(18) . . ?
C10 C9 C8 119.63(19) . . ?
C10 C9 C1 123.38(18) . . ?
C8 C9 C1 109.36(17) . . ?
C11 C12 C13 120.05(19) . . ?
C11 C12 C2 123.11(18) . . ?
C13 C12 C2 109.97(18) . . ?
C15 C14 C3 120.8(2) . . ?
C15 C14 C13 120.20(19) . . ?
C3 C14 C13 108.58(17) . . ?
C21 C7 C6 121.1(2) . . ?
C21 C7 C8 119.60(19) . . ?
C6 C7 C8 108.39(17) . . ?
C30 C13 C12 120.6(2) . . ?
C30 C13 C14 120.0(2) . . ?
C12 C13 C14 108.56(17) . . ?
C6 C5 C19 119.85(19) . . ?
C6 C5 C4 120.96(17) . . ?
C19 C5 C4 107.88(18) . . ?
C24 C8 C9 120.8(2) . . ?
C24 C8 C7 120.3(2) . . ?
C9 C8 C7 108.52(17) . . ?
C9 C10 C26 120.2(2) . . ?
C9 C10 C11 121.21(18) . . ?
C26 C10 C11 107.36(19) . . ?
C60 C55 C54 120.2(2) . . ?
C60 C55 C56 120.0(2) . . ?
C54 C55 C56 107.86(19) . . ?
C12 C11 C28 119.7(2) . . ?
C12 C11 C10 120.85(18) . . ?
C28 C11 C10 107.91(19) . . ?
C66 C71 C70 118.4(2) . . ?
C66 C71 C72 120.16(18) . . ?
C70 C71 C72 121.4(2) . . ?
C55 C60 C59 120.2(2) . . ?
C55 C60 C51 119.9(2) . . ?
C59 C60 C51 108.2(2) . . ?
O3 C62 O2 117.31(18) . . ?
O3 C62 C61 128.22(19) . . ?
O2 C62 C61 114.47(17) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 C5 120.1(2) . . ?
C18 C19 C5 108.08(19) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C4 120.1(2) . . ?
C18 C17 C4 108.4(2) . . ?
C53 C54 C55 119.8(2) . . ?
C53 C54 C40 119.9(2) . . ?
C55 C54 C40 108.0(2) . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 C56 119.7(2) . . ?
C40 C41 C56 108.21(19) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 C32 119.7(2) . . ?
C16 C15 C32 108.6(2) . . ?
C19 C20 C21 119.92(19) . . ?
C19 C20 C38 119.8(2) . . ?
C21 C20 C38 107.9(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 C54 119.8(2) . . ?
C41 C40 C54 107.93(19) . . ?
C72 C73 C64 119.75(19) . . ?
C72 C73 H73 120.1 . . ?
C64 C73 H73 120.1 . . ?
C57 C56 C41 120.3(2) . . ?
C57 C56 C55 119.9(2) . . ?
C41 C56 C55 108.0(2) . . ?
C68 C67 C66 119.9(2) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C23 C22 C39 120.2(2) . . ?
C23 C22 C21 120.1(2) . . ?
C39 C22 C21 107.5(2) . . ?
C36 C18 C19 119.8(2) . . ?
C36 C18 C17 120.2(2) . . ?
C19 C18 C17 108.59(18) . . ?
C58 C59 C60 120.0(2) . . ?
C58 C59 C49 120.0(2) . . ?
C60 C59 C49 107.6(2) . . ?
C7 C21 C20 119.0(2) . . ?
C7 C21 C22 120.1(2) . . ?
C20 C21 C22 108.5(2) . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 C60 119.9(2) . . ?
C50 C51 C60 107.9(2) . . ?
C56 C57 C58 120.1(2) . . ?
C56 C57 C44 120.0(2) . . ?
C58 C57 C44 107.6(2) . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 C37 120.1(2) . . ?
C52 C53 C37 108.3(2) . . ?
C8 C24 C25 119.4(2) . . ?
C8 C24 C23 119.7(2) . . ?
C25 C24 C23 108.7(2) . . ?
C29 C28 C11 120.7(2) . . ?
C29 C28 C27 120.3(2) . . ?
C11 C28 C27 107.7(2) . . ?
C41 C42 C23 119.8(2) . . ?
C41 C42 C43 119.8(2) . . ?
C23 C42 C43 108.1(2) . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 C43 120.0(2) . . ?
C24 C25 C43 107.9(2) . . ?
C13 C30 C29 119.3(2) . . ?
C13 C30 C31 119.4(2) . . ?
C29 C30 C31 108.6(2) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 C20 119.9(2) . . ?
C39 C38 C20 108.1(2) . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 C53 120.0(2) . . ?
C36 C37 C53 107.5(2) . . ?
C18 C36 C37 119.9(2) . . ?
C18 C36 C35 119.5(2) . . ?
C37 C36 C35 108.4(2) . . ?
C22 C23 C42 120.3(2) . . ?
C22 C23 C24 120.1(2) . . ?
C42 C23 C24 107.6(2) . . ?
C32 C31 C48 120.2(2) . . ?
C32 C31 C30 120.3(2) . . ?
C48 C31 C30 107.4(2) . . ?
C70 C69 C68 120.4(2) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C47 C46 C45 120.1(2) . . ?
C47 C46 C58 120.0(3) . . ?
C45 C46 C58 107.6(2) . . ?
C25 C26 C27 119.9(2) . . ?
C25 C26 C10 120.1(2) . . ?
C27 C26 C10 108.3(2) . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 C22 119.7(2) . . ?
C38 C39 C22 108.09(19) . . ?
C73 C72 C71 121.0(2) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 C25 119.8(2) . . ?
C42 C43 C25 107.7(2) . . ?
C31 C32 C15 120.3(2) . . ?
C31 C32 C33 119.9(2) . . ?
C15 C32 C33 107.6(2) . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 C31 120.0(3) . . ?
C47 C48 C31 108.0(2) . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 C57 119.7(2) . . ?
C45 C44 C57 107.7(2) . . ?
C69 C70 C71 120.8(2) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C45 C27 C26 120.6(2) . . ?
C45 C27 C28 119.6(2) . . ?
C26 C27 C28 108.8(2) . . ?
C33 C50 C49 120.2(2) . . ?
C33 C50 C51 119.6(2) . . ?
C49 C50 C51 108.2(2) . . ?
C59 C58 C57 119.8(2) . . ?
C59 C58 C46 119.9(2) . . ?
C57 C58 C46 108.4(2) . . ?
S1 C74 S2 177.7(2) . . ?
C50 C33 C34 120.1(2) . . ?
C50 C33 C32 119.8(3) . . ?
C34 C33 C32 108.1(2) . . ?
C48 C49 C50 119.9(2) . . ?
C48 C49 C59 120.1(3) . . ?
C50 C49 C59 108.2(2) . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 C29 119.9(3) . . ?
C48 C47 C29 108.0(2) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 C16 119.8(2) . . ?
C33 C34 C16 107.9(2) . . ?
C67 C68 C69 120.8(2) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C51 C52 C53 120.2(2) . . ?
C51 C52 C35 120.2(2) . . ?
C53 C52 C35 108.0(2) . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 C47 119.8(2) . . ?
C30 C29 C47 107.9(2) . . ?
C17 C16 C15 119.44(19) . . ?
C17 C16 C34 119.9(2) . . ?
C15 C16 C34 107.8(2) . . ?
C27 C45 C46 120.3(2) . . ?
C27 C45 C44 119.4(2) . . ?
C46 C45 C44 108.6(2) . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 C52 119.9(2) . . ?
C36 C35 C52 107.7(2) . . ?

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
C62 O2 C65 C64 -2.5(3) . . . . ?
C62 O2 C65 C66 176.90(17) . . . . ?
O2 C65 C64 C73 175.97(18) . . . . ?
C66 C65 C64 C73 -3.4(3) . . . . ?
O2 C65 C64 C63 -0.7(3) . . . . ?
C66 C65 C64 C63 179.95(17) . . . . ?
C1 O1 C63 C61 0.3(2) . . . . ?
C1 O1 C63 C64 -178.52(17) . . . . ?
C65 C64 C63 C61 2.0(3) . . . . ?
C73 C64 C63 C61 -174.55(19) . . . . ?
C65 C64 C63 O1 -179.26(17) . . . . ?
C73 C64 C63 O1 4.2(3) . . . . ?
C61 C2 C3 C4 102.5(2) . . . . ?
C12 C2 C3 C4 -134.72(18) . . . . ?
C1 C2 C3 C4 -12.0(2) . . . . ?
C61 C2 C3 C14 -106.82(18) . . . . ?
C12 C2 C3 C14 16.00(18) . . . . ?
C1 C2 C3 C14 138.68(16) . . . . ?
O1 C63 C61 C62 -178.93(18) . . . . ?
C64 C63 C61 C62 -0.1(3) . . . . ?
O1 C63 C61 C2 -1.1(2) . . . . ?
C64 C63 C61 C2 177.72(17) . . . . ?
C12 C2 C61 C63 124.05(18) . . . . ?
C3 C2 C61 C63 -121.20(18) . . . . ?
C1 C2 C61 C63 1.3(2) . . . . ?
C12 C2 C61 C62 -58.3(3) . . . . ?
C3 C2 C61 C62 56.5(3) . . . . ?
C1 C2 C61 C62 178.94(19) . . . . ?
O2 C65 C66 C67 4.7(3) . . . . ?
C64 C65 C66 C67 -175.94(19) . . . . ?
O2 C65 C66 C71 -174.73(16) . . . . ?
C64 C65 C66 C71 4.6(3) . . . . ?
C63 O1 C1 C6 125.37(16) . . . . ?
C63 O1 C1 C9 -124.42(17) . . . . ?
C63 O1 C1 C2 0.53(19) . . . . ?
C5 C6 C1 O1 -109.58(19) . . . . ?
C7 C6 C1 O1 99.95(17) . . . . ?
C5 C6 C1 C9 134.90(18) . . . . ?
C7 C6 C1 C9 -15.58(19) . . . . ?
C5 C6 C1 C2 9.5(3) . . . . ?
C7 C6 C1 C2 -140.94(16) . . . . ?
C61 C2 C1 O1 -1.05(18) . . . . ?
C12 C2 C1 O1 -123.64(16) . . . . ?
C3 C2 C1 O1 122.04(16) . . . . ?
C61 C2 C1 C6 -121.64(16) . . . . ?
C12 C2 C1 C6 115.76(18) . . . . ?
C3 C2 C1 C6 1.5(2) . . . . ?
C61 C2 C1 C9 120.36(16) . . . . ?
C12 C2 C1 C9 -2.2(2) . . . . ?
C3 C2 C1 C9 -116.54(17) . . . . ?
C14 C3 C4 C17 2.2(3) . . . . ?
C2 C3 C4 C17 150.34(18) . . . . ?
C14 C3 C4 C5 -136.05(19) . . . . ?
C2 C3 C4 C5 12.0(3) . . . . ?
O1 C1 C9 C10 110.94(19) . . . . ?
C6 C1 C9 C10 -134.12(19) . . . . ?
C2 C1 C9 C10 -8.6(3) . . . . ?
O1 C1 C9 C8 -99.86(17) . . . . ?
C6 C1 C9 C8 15.08(19) . . . . ?
C2 C1 C9 C8 140.65(16) . . . . ?
C61 C2 C12 C11 -102.2(2) . . . . ?
C3 C2 C12 C11 134.57(19) . . . . ?
C1 C2 C12 C11 12.2(3) . . . . ?
C61 C2 C12 C13 107.01(18) . . . . ?
C3 C2 C12 C13 -16.25(18) . . . . ?
C1 C2 C12 C13 -138.57(16) . . . . ?
C4 C3 C14 C15 -3.4(3) . . . . ?
C2 C3 C14 C15 -155.40(17) . . . . ?
C4 C3 C14 C13 141.51(18) . . . . ?
C2 C3 C14 C13 -10.5(2) . . . . ?
C5 C6 C7 C21 3.1(3) . . . . ?
C1 C6 C7 C21 154.75(17) . . . . ?
C5 C6 C7 C8 -140.86(18) . . . . ?
C1 C6 C7 C8 10.8(2) . . . . ?
C11 C12 C13 C30 3.7(3) . . . . ?
C2 C12 C13 C30 155.56(18) . . . . ?
C11 C12 C13 C14 -140.63(18) . . . . ?
C2 C12 C13 C14 11.2(2) . . . . ?
C15 C14 C13 C30 0.1(3) . . . . ?
C3 C14 C13 C30 -145.01(18) . . . . ?
C15 C14 C13 C12 144.71(18) . . . . ?
C3 C14 C13 C12 -0.4(2) . . . . ?
C7 C6 C5 C19 -2.4(3) . . . . ?
C1 C6 C5 C19 -150.03(18) . . . . ?
C7 C6 C5 C4 136.77(19) . . . . ?
C1 C6 C5 C4 -10.8(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C17 C4 C5 C6 -143.36(18) . . . . ?
C3 C4 C5 C19 143.25(18) . . . . ?
C17 C4 C5 C19 0.1(2) . . . . ?
C10 C9 C8 C24 -4.0(3) . . . . ?
C1 C9 C8 C24 -154.52(18) . . . . ?
C10 C9 C8 C7 141.01(18) . . . . ?
C1 C9 C8 C7 -9.5(2) . . . . ?
C21 C7 C8 C24 -0.1(3) . . . . ?
C6 C7 C8 C24 144.48(19) . . . . ?
C21 C7 C8 C9 -145.36(18) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C8 C9 C10 C26 3.1(3) . . . . ?
C1 C9 C10 C26 149.33(18) . . . . ?
C8 C9 C10 C11 -135.99(19) . . . . ?
C1 C9 C10 C11 10.3(3) . . . . ?
C13 C12 C11 C28 -2.6(3) . . . . ?
C2 C12 C11 C28 -150.64(18) . . . . ?
C13 C12 C11 C10 136.24(19) . . . . ?
C2 C12 C11 C10 -11.8(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C26 C10 C11 C12 -143.45(19) . . . . ?
C9 C10 C11 C28 143.23(19) . . . . ?
C26 C10 C11 C28 -0.4(2) . . . . ?
C67 C66 C71 C70 -2.4(3) . . . . ?
C65 C66 C71 C70 177.07(19) . . . . ?
C67 C66 C71 C72 178.6(2) . . . . ?
C65 C66 C71 C72 -1.9(3) . . . . ?
C54 C55 C60 C59 -138.5(2) . . . . ?
C56 C55 C60 C59 -0.3(3) . . . . ?
C54 C55 C60 C51 0.1(3) . . . . ?
C56 C55 C60 C51 138.3(2) . . . . ?
C65 O2 C62 O3 -175.4(2) . . . . ?
C65 O2 C62 C61 4.2(3) . . . . ?
C63 C61 C62 O3 176.7(2) . . . . ?
C2 C61 C62 O3 -0.8(4) . . . . ?
C63 C61 C62 O2 -2.9(3) . . . . ?
C2 C61 C62 O2 179.70(17) . . . . ?
C6 C5 C19 C20 0.5(3) . . . . ?
C4 C5 C19 C20 -143.44(19) . . . . ?
C6 C5 C19 C18 143.80(18) . . . . ?
C4 C5 C19 C18 -0.1(2) . . . . ?
C3 C4 C17 C16 0.2(3) . . . . ?
C5 C4 C17 C16 143.49(19) . . . . ?
C3 C4 C17 C18 -143.34(19) . . . . ?
C5 C4 C17 C18 0.0(2) . . . . ?
C60 C55 C54 C53 0.5(3) . . . . ?
C56 C55 C54 C53 -142.15(19) . . . . ?
C60 C55 C54 C40 142.75(19) . . . . ?
C56 C55 C54 C40 0.1(2) . . . . ?
C3 C14 C15 C16 2.0(3) . . . . ?
C13 C14 C15 C16 -138.8(2) . . . . ?
C3 C14 C15 C32 140.3(2) . . . . ?
C13 C14 C15 C32 -0.6(3) . . . . ?
C18 C19 C20 C21 -138.0(2) . . . . ?
C5 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C38 -0.4(3) . . . . ?
C5 C19 C20 C38 138.5(2) . . . . ?
C42 C41 C40 C39 -0.2(3) . . . . ?
C56 C41 C40 C39 142.20(19) . . . . ?
C42 C41 C40 C54 -142.4(2) . . . . ?
C56 C41 C40 C54 0.0(2) . . . . ?
C53 C54 C40 C39 -0.2(3) . . . . ?
C55 C54 C40 C39 -142.36(19) . . . . ?
C53 C54 C40 C41 142.1(2) . . . . ?
C55 C54 C40 C41 -0.1(2) . . . . ?
C65 C64 C73 C72 -0.8(3) . . . . ?
C63 C64 C73 C72 175.6(2) . . . . ?
C42 C41 C56 C57 -0.2(3) . . . . ?
C40 C41 C56 C57 -142.69(19) . . . . ?
C42 C41 C56 C55 142.55(19) . . . . ?
C40 C41 C56 C55 0.0(2) . . . . ?
C60 C55 C56 C57 0.0(3) . . . . ?
C54 C55 C56 C57 142.81(19) . . . . ?
C60 C55 C56 C41 -142.84(19) . . . . ?
C54 C55 C56 C41 0.0(2) . . . . ?
C71 C66 C67 C68 1.1(3) . . . . ?
C65 C66 C67 C68 -178.3(2) . . . . ?
C20 C19 C18 C36 -0.2(3) . . . . ?
C5 C19 C18 C36 -143.42(19) . . . . ?
C20 C19 C18 C17 143.32(19) . . . . ?
C5 C19 C18 C17 0.1(2) . . . . ?
C16 C17 C18 C36 -0.1(3) . . . . ?
C4 C17 C18 C36 143.35(19) . . . . ?
C16 C17 C18 C19 -143.55(19) . . . . ?
C4 C17 C18 C19 -0.1(2) . . . . ?
C55 C60 C59 C58 0.6(3) . . . . ?
C51 C60 C59 C58 -142.3(2) . . . . ?
C55 C60 C59 C49 142.7(2) . . . . ?
C51 C60 C59 C49 -0.1(2) . . . . ?
C6 C7 C21 C20 -1.7(3) . . . . ?
C8 C7 C21 C20 138.3(2) . . . . ?
C6 C7 C21 C22 -139.5(2) . . . . ?
C8 C7 C21 C22 0.6(3) . . . . ?
C19 C20 C21 C7 -0.2(3) . . . . ?
C38 C20 C21 C7 -142.32(19) . . . . ?
C19 C20 C21 C22 141.95(19) . . . . ?
C38 C20 C21 C22 -0.1(2) . . . . ?
C23 C22 C21 C7 -0.6(3) . . . . ?
C39 C22 C21 C7 141.8(2) . . . . ?
C23 C22 C21 C20 -142.2(2) . . . . ?
C39 C22 C21 C20 0.1(2) . . . . ?
C55 C60 C51 C52 -0.6(3) . . . . ?
C59 C60 C51 C52 142.4(2) . . . . ?
C55 C60 C51 C50 -143.0(2) . . . . ?
C59 C60 C51 C50 0.0(2) . . . . ?
C41 C56 C57 C58 138.3(2) . . . . ?
C55 C56 C57 C58 -0.1(3) . . . . ?
C41 C56 C57 C44 0.6(3) . . . . ?
C55 C56 C57 C44 -137.7(2) . . . . ?
C55 C54 C53 C52 -0.7(3) . . . . ?
C40 C54 C53 C52 -138.5(2) . . . . ?
C55 C54 C53 C37 138.3(2) . . . . ?
C40 C54 C53 C37 0.5(3) . . . . ?
C9 C8 C24 C25 2.4(3) . . . . ?
C7 C8 C24 C25 -138.6(2) . . . . ?
C9 C8 C24 C23 140.6(2) . . . . ?
C7 C8 C24 C23 -0.4(3) . . . . ?
C12 C11 C28 C29 0.2(3) . . . . ?
C10 C11 C28 C29 -143.4(2) . . . . ?
C12 C11 C28 C27 143.74(19) . . . . ?
C10 C11 C28 C27 0.2(2) . . . . ?
C40 C41 C42 C23 0.1(3) . . . . ?
C56 C41 C42 C23 -138.1(2) . . . . ?
C40 C41 C42 C43 138.0(2) . . . . ?
C56 C41 C42 C43 -0.1(3) . . . . ?
C8 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C26 -142.3(2) . . . . ?
C8 C24 C25 C43 142.31(19) . . . . ?
C23 C24 C25 C43 -0.1(2) . . . . ?
C12 C13 C30 C29 -2.3(3) . . . . ?
C14 C13 C30 C29 138.1(2) . . . . ?
C12 C13 C30 C31 -139.7(2) . . . . ?
C14 C13 C30 C31 0.6(3) . . . . ?
C19 C20 C38 C37 0.5(3) . . . . ?
C21 C20 C38 C37 142.6(2) . . . . ?
C19 C20 C38 C39 -142.0(2) . . . . ?
C21 C20 C38 C39 0.1(2) . . . . ?
C39 C38 C37 C36 138.1(2) . . . . ?
C20 C38 C37 C36 0.0(3) . . . . ?
C39 C38 C37 C53 0.3(3) . . . . ?
C20 C38 C37 C53 -137.8(2) . . . . ?
C54 C53 C37 C38 -0.5(3) . . . . ?
C52 C53 C37 C38 142.7(2) . . . . ?
C54 C53 C37 C36 -143.1(2) . . . . ?
C52 C53 C37 C36 0.1(2) . . . . ?
C19 C18 C36 C37 0.7(3) . . . . ?
C17 C18 C36 C37 -138.7(2) . . . . ?
C19 C18 C36 C35 138.7(2) . . . . ?
C17 C18 C36 C35 -0.6(3) . . . . ?
C38 C37 C36 C18 -0.6(3) . . . . ?
C53 C37 C36 C18 141.9(2) . . . . ?
C38 C37 C36 C35 -142.7(2) . . . . ?
C53 C37 C36 C35 -0.3(2) . . . . ?
C39 C22 C23 C42 0.5(3) . . . . ?
C21 C22 C23 C42 138.1(2) . . . . ?
C39 C22 C23 C24 -137.5(2) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C41 C42 C23 C22 -0.2(3) . . . . ?
C43 C42 C23 C22 -142.5(2) . . . . ?
C41 C42 C23 C24 142.4(2) . . . . ?
C43 C42 C23 C24 0.1(2) . . . . ?
C8 C24 C23 C22 0.4(3) . . . . ?
C25 C24 C23 C22 142.6(2) . . . . ?
C8 C24 C23 C42 -142.3(2) . . . . ?
C25 C24 C23 C42 0.0(2) . . . . ?
C13 C30 C31 C32 -0.8(3) . . . . ?
C29 C30 C31 C32 -142.3(2) . . . . ?
C13 C30 C31 C48 141.7(2) . . . . ?
C29 C30 C31 C48 0.2(2) . . . . ?
C24 C25 C26 C27 137.7(2) . . . . ?
C43 C25 C26 C27 0.0(3) . . . . ?
C24 C25 C26 C10 -1.0(3) . . . . ?
C43 C25 C26 C10 -138.7(2) . . . . ?
C9 C10 C26 C25 -0.7(3) . . . . ?
C11 C10 C26 C25 143.4(2) . . . . ?
C9 C10 C26 C27 -143.6(2) . . . . ?
C11 C10 C26 C27 0.5(2) . . . . ?
C41 C40 C39 C38 -137.9(2) . . . . ?
C54 C40 C39 C38 -0.1(3) . . . . ?
C41 C40 C39 C22 0.4(3) . . . . ?
C54 C40 C39 C22 138.2(2) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C20 C38 C39 C40 142.5(2) . . . . ?
C37 C38 C39 C22 -142.5(2) . . . . ?
C20 C38 C39 C22 -0.1(2) . . . . ?
C23 C22 C39 C40 -0.6(3) . . . . ?
C21 C22 C39 C40 -142.87(19) . . . . ?
C23 C22 C39 C38 142.27(19) . . . . ?
C21 C22 C39 C38 0.0(2) . . . . ?
C64 C73 C72 C71 3.5(3) . . . . ?
C66 C71 C72 C73 -2.1(3) . . . . ?
C70 C71 C72 C73 178.9(2) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C23 C42 C43 C44 142.3(2) . . . . ?
C41 C42 C43 C25 -142.4(2) . . . . ?
C23 C42 C43 C25 -0.2(2) . . . . ?
C26 C25 C43 C44 -0.5(3) . . . . ?
C24 C25 C43 C44 -142.6(2) . . . . ?
C26 C25 C43 C42 142.3(2) . . . . ?
C24 C25 C43 C42 0.1(2) . . . . ?
C48 C31 C32 C15 -137.5(2) . . . . ?
C30 C31 C32 C15 0.4(3) . . . . ?
C48 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C32 C33 138.0(2) . . . . ?
C14 C15 C32 C31 0.4(3) . . . . ?
C16 C15 C32 C31 142.7(2) . . . . ?
C14 C15 C32 C33 -141.9(2) . . . . ?
C16 C15 C32 C33 0.4(2) . . . . ?
C32 C31 C48 C49 -0.1(3) . . . . ?
C30 C31 C48 C49 -142.8(2) . . . . ?
C32 C31 C48 C47 142.6(2) . . . . ?
C30 C31 C48 C47 -0.1(2) . . . . ?
C42 C43 C44 C45 -137.5(2) . . . . ?
C25 C43 C44 C45 0.5(3) . . . . ?
C42 C43 C44 C57 0.4(3) . . . . ?
C25 C43 C44 C57 138.4(2) . . . . ?
C56 C57 C44 C43 -0.7(3) . . . . ?
C58 C57 C44 C43 -143.1(2) . . . . ?
C56 C57 C44 C45 141.9(2) . . . . ?
C58 C57 C44 C45 -0.4(2) . . . . ?
C68 C69 C70 C71 -0.7(4) . . . . ?
C66 C71 C70 C69 2.2(4) . . . . ?
C72 C71 C70 C69 -178.8(2) . . . . ?
C25 C26 C27 C45 0.4(3) . . . . ?
C10 C26 C27 C45 143.4(2) . . . . ?
C25 C26 C27 C28 -143.4(2) . . . . ?
C10 C26 C27 C28 -0.4(2) . . . . ?
C29 C28 C27 C45 -0.3(3) . . . . ?
C11 C28 C27 C45 -144.1(2) . . . . ?
C29 C28 C27 C26 143.9(2) . . . . ?
C11 C28 C27 C26 0.1(2) . . . . ?
C52 C51 C50 C33 0.6(3) . . . . ?
C60 C51 C50 C33 142.9(2) . . . . ?
C52 C51 C50 C49 -142.2(2) . . . . ?
C60 C51 C50 C49 0.2(2) . . . . ?
C60 C59 C58 C57 -0.6(3) . . . . ?
C49 C59 C58 C57 -138.1(2) . . . . ?
C60 C59 C58 C46 137.8(2) . . . . ?
C49 C59 C58 C46 0.3(3) . . . . ?
C56 C57 C58 C59 0.4(3) . . . . ?
C44 C57 C58 C59 142.6(2) . . . . ?
C56 C57 C58 C46 -142.3(2) . . . . ?
C44 C57 C58 C46 0.0(2) . . . . ?
C47 C46 C58 C59 0.1(3) . . . . ?
C45 C46 C58 C59 -142.2(2) . . . . ?
C47 C46 C58 C57 142.7(2) . . . . ?
C45 C46 C58 C57 0.5(2) . . . . ?
C49 C50 C33 C34 138.0(2) . . . . ?
C51 C50 C33 C34 -0.3(3) . . . . ?
C49 C50 C33 C32 -0.2(3) . . . . ?
C51 C50 C33 C32 -138.4(2) . . . . ?
C31 C32 C33 C50 0.0(3) . . . . ?
C15 C32 C33 C50 142.4(2) . . . . ?
C31 C32 C33 C34 -142.6(2) . . . . ?
C15 C32 C33 C34 -0.2(2) . . . . ?
C47 C48 C49 C50 -138.3(2) . . . . ?
C31 C48 C49 C50 -0.1(3) . . . . ?
C47 C48 C49 C59 0.2(3) . . . . ?
C31 C48 C49 C59 138.5(2) . . . . ?
C33 C50 C49 C48 0.2(3) . . . . ?
C51 C50 C49 C48 142.7(2) . . . . ?
C33 C50 C49 C59 -142.7(2) . . . . ?
C51 C50 C49 C59 -0.2(2) . . . . ?
C58 C59 C49 C48 -0.5(3) . . . . ?
C60 C59 C49 C48 -142.6(2) . . . . ?
C58 C59 C49 C50 142.4(2) . . . . ?
C60 C59 C49 C50 0.2(2) . . . . ?
C45 C46 C47 C48 137.3(2) . . . . ?
C58 C46 C47 C48 -0.3(3) . . . . ?
C45 C46 C47 C29 -0.8(3) . . . . ?
C58 C46 C47 C29 -138.4(2) . . . . ?
C49 C48 C47 C46 0.1(3) . . . . ?
C31 C48 C47 C46 -142.6(2) . . . . ?
C49 C48 C47 C29 142.6(2) . . . . ?
C31 C48 C47 C29 -0.1(2) . . . . ?
C50 C33 C34 C35 -0.2(3) . . . . ?
C32 C33 C34 C35 142.3(2) . . . . ?
C50 C33 C34 C16 -142.5(2) . . . . ?
C32 C33 C34 C16 0.0(2) . . . . ?
C66 C67 C68 C69 0.5(4) . . . . ?
C70 C69 C68 C67 -0.6(4) . . . . ?
C50 C51 C52 C53 138.3(2) . . . . ?
C60 C51 C52 C53 0.4(3) . . . . ?
C50 C51 C52 C35 -0.4(3) . . . . ?
C60 C51 C52 C35 -138.3(2) . . . . ?
C54 C53 C52 C51 0.2(3) . . . . ?
C37 C53 C52 C51 -143.0(2) . . . . ?
C54 C53 C52 C35 143.3(2) . . . . ?
C37 C53 C52 C35 0.1(2) . . . . ?
C11 C28 C29 C30 1.3(3) . . . . ?
C27 C28 C29 C30 -137.8(2) . . . . ?
C11 C28 C29 C47 138.4(2) . . . . ?
C27 C28 C29 C47 -0.6(3) . . . . ?
C13 C30 C29 C28 -0.2(3) . . . . ?
C31 C30 C29 C28 141.4(2) . . . . ?
C13 C30 C29 C47 -141.9(2) . . . . ?
C31 C30 C29 C47 -0.3(2) . . . . ?
C46 C47 C29 C28 1.2(3) . . . . ?
C48 C47 C29 C28 -141.4(2) . . . . ?
C46 C47 C29 C30 142.8(2) . . . . ?
C48 C47 C29 C30 0.2(2) . . . . ?
C18 C17 C16 C15 137.8(2) . . . . ?
C4 C17 C16 C15 -1.5(3) . . . . ?
C18 C17 C16 C34 0.9(3) . . . . ?
C4 C17 C16 C34 -138.4(2) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C32 C15 C16 C17 -142.0(2) . . . . ?
C14 C15 C16 C34 141.93(19) . . . . ?
C32 C15 C16 C34 -0.4(2) . . . . ?
C35 C34 C16 C17 -0.8(3) . . . . ?
C33 C34 C16 C17 141.6(2) . . . . ?
C35 C34 C16 C15 -142.2(2) . . . . ?
C33 C34 C16 C15 0.3(2) . . . . ?
C26 C27 C45 C46 -139.2(2) . . . . ?
C28 C27 C45 C46 0.7(3) . . . . ?
C26 C27 C45 C44 -0.4(3) . . . . ?
C28 C27 C45 C44 139.6(2) . . . . ?
C47 C46 C45 C27 -0.2(3) . . . . ?
C58 C46 C45 C27 142.0(2) . . . . ?
C47 C46 C45 C44 -142.9(2) . . . . ?
C58 C46 C45 C44 -0.8(2) . . . . ?
C43 C44 C45 C27 -0.1(3) . . . . ?
C57 C44 C45 C27 -142.4(2) . . . . ?
C43 C44 C45 C46 143.1(2) . . . . ?
C57 C44 C45 C46 0.7(2) . . . . ?
C33 C34 C35 C36 -137.8(2) . . . . ?
C16 C34 C35 C36 0.1(3) . . . . ?
C33 C34 C35 C52 0.4(3) . . . . ?
C16 C34 C35 C52 138.3(2) . . . . ?
C18 C36 C35 C34 0.7(3) . . . . ?
C37 C36 C35 C34 143.0(2) . . . . ?
C18 C36 C35 C52 -142.0(2) . . . . ?
C37 C36 C35 C52 0.4(2) . . . . ?
C51 C52 C35 C34 -0.1(3) . . . . ?
C53 C52 C35 C34 -143.2(2) . . . . ?
C51 C52 C35 C36 142.9(2) . . . . ?
C53 C52 C35 C36 -0.3(2) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4



