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

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

data_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2031751'
loop_
_audit_author_name
_audit_author_address
'Meihe Jin'
;Soochow University
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C189 H28 S10 Th2'
_chemical_formula_weight         3082.79

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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                   21.6511(4)
_cell_length_b                   21.3564(4)
_cell_length_c                   22.0916(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10214.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9439
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      72.12

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_F_000             6008
_exptl_transmission_factor_min   0.353
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    11.854
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.7536
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106169
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         72.157
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10067
_reflns_number_gt                9544
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+35.3779P] 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         10067
_refine_ls_number_parameters     984
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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
Th01 Th 0.63971(2) 0.62999(2) 0.40781(2) 0.01590(5) Uani 1 1 d . . . A 1
C01E C 0.64718(16) 0.51818(17) 0.36609(16) 0.0190(7) Uani 1 1 d . . . A 1
C02E C 0.62599(17) 0.51053(16) 0.42858(16) 0.0194(7) Uani 1 1 d . . . A 1
C03E C 0.68016(17) 0.51152(15) 0.46582(16) 0.0192(7) Uani 1 1 d . . . A 1
C04E C 0.73141(16) 0.52947(15) 0.42997(16) 0.0192(7) Uani 1 1 d . . . A 1
C05E C 0.71120(16) 0.54007(16) 0.36898(16) 0.0193(7) Uani 1 1 d . . . A 1
C06E C 0.73777(16) 0.59329(17) 0.33672(16) 0.0204(7) Uani 1 1 d . . . A 1
C07E C 0.69786(17) 0.63385(17) 0.30068(15) 0.0199(7) Uani 1 1 d . . . A 1
C08E C 0.62892(18) 0.62954(17) 0.29571(16) 0.0208(7) Uani 1 1 d . . . A 1
C09E C 0.58859(16) 0.57866(17) 0.31538(15) 0.0193(7) Uani 1 1 d . . . A 1
C10E C 0.54104(16) 0.59885(17) 0.35773(16) 0.0200(7) Uani 1 1 d . . . A 1
C11E C 0.52808(16) 0.57442(17) 0.41945(17) 0.0215(7) Uani 1 1 d . . . A 1
C12E C 0.56839(16) 0.53408(16) 0.45526(16) 0.0193(7) Uani 1 1 d . . . A 1
C13E C 0.56944(17) 0.54467(17) 0.51934(17) 0.0219(7) Uani 1 1 d . . . A 1
C14E C 0.62374(18) 0.53639(17) 0.55654(16) 0.0224(7) Uani 1 1 d . . . A 1
C15E C 0.68094(18) 0.52094(16) 0.53005(16) 0.0221(7) Uani 1 1 d . . . A 1
C16E C 0.73523(18) 0.54286(17) 0.55715(17) 0.0241(8) Uani 1 1 d . . . A 1
C17E C 0.78780(17) 0.56103(18) 0.52044(18) 0.0251(8) Uani 1 1 d . . . A 1
C18E C 0.78481(16) 0.55681(17) 0.45728(17) 0.0221(7) Uani 1 1 d . . . A 1
C19E C 0.81512(16) 0.60342(18) 0.42238(18) 0.0230(8) Uani 1 1 d . . . A 1
C20E C 0.79017(16) 0.62212(18) 0.36455(17) 0.0223(8) Uani 1 1 d . . . A 1
C21E C 0.80533(16) 0.68690(18) 0.35791(16) 0.0230(8) Uani 1 1 d . . . A 1
C22E C 0.76655(17) 0.72766(18) 0.32496(15) 0.0229(8) Uani 1 1 d . . . A 1
C23E C 0.71245(18) 0.69995(18) 0.29910(15) 0.0222(7) Uani 1 1 d . . . A 1
C24E C 0.65754(18) 0.73533(18) 0.29553(15) 0.0223(7) Uani 1 1 d . . . A 1
C25E C 0.60719(17) 0.69339(17) 0.29687(15) 0.0210(7) Uani 1 1 d . . . A 1
C26E C 0.55080(17) 0.71198(18) 0.32522(16) 0.0226(7) Uani 1 1 d . . . A 1
C27E C 0.52027(16) 0.66298(18) 0.35778(16) 0.0221(7) Uani 1 1 d . . . A 1
C28E C 0.48986(16) 0.67656(19) 0.41286(17) 0.0228(8) Uani 1 1 d . . . A 1
C29E C 0.49523(16) 0.62372(17) 0.45123(18) 0.0216(7) Uani 1 1 d . . . A 1
C30E C 0.49524(16) 0.63277(18) 0.51537(18) 0.0242(8) Uani 1 1 d . . . A 1
C31E C 0.53276(17) 0.59180(19) 0.54929(17) 0.0263(8) Uani 1 1 d . . . A 1
C32E C 0.56483(19) 0.6129(2) 0.60245(17) 0.0278(8) Uani 1 1 d . . . A 1
C33E C 0.62114(19) 0.57875(18) 0.60689(16) 0.0254(8) Uani 1 1 d . . . A 1
C34E C 0.6756(2) 0.60585(19) 0.63154(16) 0.0264(8) Uani 1 1 d . . . A 1
C35E C 0.73255(19) 0.58364(18) 0.60834(16) 0.0255(8) Uani 1 1 d . . . A 1
C36E C 0.7856(2) 0.62397(19) 0.60495(18) 0.0279(9) Uani 1 1 d . . . A 1
C37E C 0.81756(17) 0.61332(19) 0.54940(18) 0.0251(8) Uani 1 1 d . . . A 1
C38E C 0.84161(16) 0.66398(18) 0.51498(18) 0.0248(8) Uani 1 1 d . . . A 1
C39E C 0.84331(16) 0.65574(18) 0.45106(18) 0.0243(8) Uani 1 1 d . . . A 1
C40E C 0.83781(16) 0.70781(19) 0.41065(17) 0.0245(8) Uani 1 1 d . . . A 1
C41E C 0.83081(16) 0.77000(19) 0.43250(18) 0.0248(8) Uani 1 1 d . . . A 1
C42E C 0.79760(18) 0.81198(18) 0.39478(17) 0.0253(8) Uani 1 1 d . . . A 1
C43E C 0.76434(18) 0.79088(18) 0.34268(17) 0.0254(8) Uani 1 1 d . . . A 1
C44E C 0.70795(19) 0.82623(17) 0.33920(16) 0.0254(8) Uani 1 1 d . . . A 1
C45E C 0.65313(19) 0.79856(18) 0.31704(16) 0.0240(8) Uani 1 1 d . . . A 1
C46E C 0.59613(19) 0.81738(17) 0.34229(17) 0.0259(8) Uani 1 1 d . . . A 1
C47E C 0.54530(18) 0.77408(18) 0.34618(17) 0.0258(8) Uani 1 1 d . . . A 1
C48E C 0.51221(18) 0.78818(18) 0.40101(18) 0.0261(8) Uani 1 1 d . . . A 1
C49E C 0.48454(16) 0.73915(19) 0.43527(18) 0.0260(8) Uani 1 1 d . . . A 1
C50E C 0.48086(16) 0.74716(19) 0.49836(19) 0.0266(8) Uani 1 1 d . . . A 1
C51E C 0.48589(16) 0.69411(19) 0.53837(18) 0.0270(8) Uani 1 1 d . . . A 1
C52E C 0.51630(18) 0.7144(2) 0.59243(17) 0.0285(9) Uani 1 1 d . U . A 1
C53E C 0.56031(19) 0.6759(2) 0.62302(17) 0.0286(9) Uani 1 1 d . . . A 1
C54E C 0.61417(19) 0.70476(19) 0.65158(15) 0.0272(8) Uani 1 1 d . . . A 1
C55E C 0.6721(2) 0.67000(19) 0.65600(15) 0.0274(8) Uani 1 1 d . . . A 1
C56E C 0.7285(2) 0.7043(2) 0.65900(16) 0.0297(9) Uani 1 1 d . . . A 1
C57E C 0.78324(18) 0.68273(19) 0.62946(17) 0.0269(8) Uani 1 1 d . . . A 1
C58E C 0.81328(18) 0.7342(2) 0.59855(18) 0.0275(8) Uani 1 1 d . . . A 1
C59E C 0.83729(16) 0.72751(18) 0.53935(18) 0.0242(8) Uani 1 1 d . . . A 1
C60E C 0.83237(16) 0.78073(18) 0.49783(18) 0.0248(8) Uani 1 1 d . . . A 1
C61E C 0.80386(18) 0.83645(18) 0.51987(19) 0.0280(8) Uani 1 1 d . . . A 1
C62E C 0.76540(19) 0.87426(17) 0.48162(19) 0.0269(8) Uani 1 1 d . . . A 1
C63E C 0.7625(2) 0.86261(18) 0.42058(19) 0.0271(8) Uani 1 1 d . . . A 1
C64E C 0.7054(2) 0.86899(17) 0.38869(19) 0.0272(8) Uani 1 1 d . . . A 1
C65E C 0.6491(2) 0.88163(17) 0.42076(19) 0.0258(8) Uani 1 1 d . . . A 1
C66E C 0.5941(2) 0.85767(18) 0.39390(19) 0.0270(8) Uani 1 1 d . . . A 1
C67E C 0.54237(18) 0.83942(17) 0.43071(19) 0.0271(8) Uani 1 1 d . . . A 1
C68E C 0.54397(18) 0.84461(18) 0.49424(19) 0.0270(8) Uani 1 1 d . . . A 1
C69E C 0.50803(17) 0.80034(19) 0.52744(19) 0.0286(9) Uani 1 1 d . . . A 1
C70E C 0.52635(19) 0.7804(2) 0.58625(18) 0.0299(9) Uani 1 1 d . . . A 1
C71E C 0.57582(19) 0.8082(2) 0.61489(18) 0.0301(9) Uani 1 1 d . . . A 1
C72E C 0.6173(2) 0.7718(2) 0.65081(16) 0.0296(9) Uani 1 1 d . . . A 1
C73E C 0.6750(2) 0.8044(2) 0.65106(16) 0.0305(9) Uani 1 1 d . . . A 1
C74E C 0.7294(2) 0.7715(2) 0.65490(16) 0.0300(9) Uani 1 1 d . . . A 1
C75E C 0.78202(18) 0.78988(19) 0.61796(18) 0.0285(8) Uani 1 1 d . . . A 1
C76E C 0.77700(18) 0.83997(19) 0.57914(18) 0.0274(8) Uani 1 1 d . . . A 1
C77E C 0.7198(2) 0.87475(17) 0.5754(2) 0.0292(9) Uani 1 1 d . . . A 1
C78E C 0.71046(19) 0.89308(17) 0.51366(18) 0.0269(8) Uani 1 1 d . . . A 1
C79E C 0.65116(19) 0.89119(17) 0.48595(19) 0.0268(8) Uani 1 1 d . . . A 1
C80E C 0.5981(2) 0.87275(17) 0.52311(19) 0.0275(8) Uani 1 1 d . . . A 1
C81E C 0.6091(2) 0.85791(19) 0.58492(18) 0.0293(9) Uani 1 1 d . . . A 1
C82E C 0.6703(2) 0.85759(19) 0.61011(18) 0.0286(8) Uani 1 1 d . . . A 1
C1D C 0.60829(16) 0.51169(16) 0.30971(15) 0.0187(7) Uani 1 1 d . . . A 1
C2D C 0.64561(17) 0.49693(18) 0.25183(17) 0.0236(8) Uani 1 1 d . . . A 1
H2D H 0.679729 0.528134 0.247261 0.028 Uiso 1 1 calc R U . A 1
C3D C 0.55584(16) 0.46281(17) 0.31616(16) 0.0215(7) Uani 1 1 d . . . A 1
H3D H 0.531875 0.471580 0.353915 0.026 Uiso 1 1 calc R U . A 1
C4D C 0.67308(18) 0.43075(18) 0.25662(18) 0.0265(8) Uani 1 1 d . . . A 1
H4DA H 0.697902 0.421395 0.220086 0.032 Uiso 1 1 calc R U . A 1
H4DB H 0.700499 0.428096 0.292389 0.032 Uiso 1 1 calc R U . A 1
C5D C 0.58424(17) 0.39726(17) 0.32018(17) 0.0241(8) Uani 1 1 d . . . A 1
H5DA H 0.612048 0.394863 0.355681 0.029 Uiso 1 1 calc R U . A 1
H5DB H 0.551133 0.365750 0.325434 0.029 Uiso 1 1 calc R U . A 1
C6D C 0.60192(19) 0.5013(2) 0.19694(17) 0.0286(8) Uani 1 1 d . . . A 1
H6DA H 0.584358 0.543985 0.194341 0.034 Uiso 1 1 calc R U . A 1
H6DB H 0.625300 0.492997 0.159270 0.034 Uiso 1 1 calc R U . A 1
C7D C 0.51279(17) 0.46723(18) 0.26152(17) 0.0250(8) Uani 1 1 d . . . A 1
H7DA H 0.494621 0.509703 0.259244 0.030 Uiso 1 1 calc R U . A 1
H7DB H 0.478714 0.436636 0.265762 0.030 Uiso 1 1 calc R U . A 1
C8D C 0.62055(18) 0.38325(19) 0.26254(19) 0.0275(8) Uani 1 1 d . . . A 1
H8D H 0.638221 0.340062 0.265040 0.033 Uiso 1 1 calc R U . A 1
C9D C 0.54968(19) 0.4534(2) 0.20338(18) 0.0289(8) Uani 1 1 d . . . A 1
H9D H 0.521663 0.456212 0.167494 0.035 Uiso 1 1 calc R U . A 1
C10D C 0.57692(19) 0.3875(2) 0.20739(19) 0.0306(9) Uani 1 1 d . . . A 1
H10A H 0.600105 0.377913 0.169898 0.037 Uiso 1 1 calc R U . A 1
H10B H 0.543233 0.356472 0.211558 0.037 Uiso 1 1 calc R U . A 1
C01A C 0.8360(6) 0.9830(6) 0.7397(5) 0.028(2) Uani 0.735(19) 1 d . U P B 2
S01A S 0.8500(4) 1.0300(4) 0.7894(4) 0.0453(14) Uani 0.735(19) 1 d . U P B 2
S02A S 0.8196(4) 0.93486(13) 0.68946(13) 0.0585(14) Uani 0.735(19) 1 d . U P B
2
C01B C 0.845(3) 0.977(3) 0.730(2) 0.054(8) Uani 0.265(19) 1 d . U P B 3
S01B S 0.8566(13) 0.9309(4) 0.6790(6) 0.074(4) Uani 0.265(19) 1 d . U P B 3
S02B S 0.8404(13) 1.0265(10) 0.7808(11) 0.049(5) Uani 0.265(19) 1 d . U P B 3
C02A C 0.9260(3) 0.6716(4) 0.2665(4) 0.0310(17) Uani 0.695(10) 1 d . U P C 4
S03A S 0.89683(12) 0.72082(10) 0.22437(14) 0.0455(9) Uani 0.695(10) 1 d . U P C
4
S04A S 0.9553(3) 0.6214(3) 0.30808(19) 0.0506(10) Uani 0.695(10) 1 d . U P C 4
C02B C 0.9393(12) 0.6640(14) 0.2922(13) 0.058(6) Uani 0.305(10) 1 d . U P C 5
S03B S 0.9261(6) 0.7253(3) 0.2599(6) 0.090(4) Uani 0.305(10) 1 d . U P C 5
S04B S 0.9510(6) 0.6049(7) 0.3264(7) 0.076(4) Uani 0.305(10) 1 d . U P C 5
C03A C 0.500000 1.000000 0.500000 0.062(3) Uani 1 2 d S . P . .
S05 S 0.4434(5) 0.9711(6) 0.5215(13) 0.036(5) Uani 0.17(2) 1 d . U P . .
S06 S 0.4376(7) 0.9682(8) 0.4806(14) 0.045(6) Uani 0.077(7) 1 d . U P . .
S07 S 0.4524(2) 0.97638(15) 0.5500(4) 0.0585(12) Uani 0.757(19) 1 d . . P . .


_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
Th01 C08E 2.488(4) . ?
Th01 C10E 2.496(3) . ?
Th01 C01E 2.565(4) . ?
Th01 C09E 2.568(3) . ?
Th01 C02E 2.609(3) . ?
Th01 C05E 2.611(3) . ?
Th01 C07E 2.682(3) . ?
Th01 C11E 2.705(3) . ?
Th01 C06E 2.755(3) . ?
Th01 C12E 2.771(3) . ?
Th01 C25E 2.887(3) . ?
Th01 C27E 2.899(3) . ?
C01E C02E 1.464(5) . ?
C01E C05E 1.464(5) . ?
C01E C1D 1.510(5) . ?
C02E C03E 1.433(5) . ?
C02E C12E 1.468(5) . ?
C03E C04E 1.416(5) . ?
C03E C15E 1.433(5) . ?
C04E C18E 1.429(5) . ?
C04E C05E 1.434(5) . ?
C05E C06E 1.460(5) . ?
C06E C20E 1.430(5) . ?
C06E C07E 1.460(5) . ?
C07E C23E 1.447(5) . ?
C07E C08E 1.499(5) . ?
C08E C25E 1.443(5) . ?
C08E C09E 1.460(5) . ?
C09E C10E 1.456(5) . ?
C09E C1D 1.498(5) . ?
C10E C27E 1.442(5) . ?
C10E C11E 1.486(5) . ?
C11E C29E 1.452(5) . ?
C11E C12E 1.459(5) . ?
C12E C13E 1.434(5) . ?
C13E C31E 1.443(5) . ?
C13E C14E 1.445(5) . ?
C14E C15E 1.409(5) . ?
C14E C33E 1.435(5) . ?
C15E C16E 1.400(5) . ?
C16E C35E 1.429(5) . ?
C16E C17E 1.450(6) . ?
C17E C18E 1.400(5) . ?
C17E C37E 1.439(5) . ?
C18E C19E 1.420(5) . ?
C19E C39E 1.422(5) . ?
C19E C20E 1.443(5) . ?
C20E C21E 1.429(5) . ?
C21E C22E 1.412(5) . ?
C21E C40E 1.432(5) . ?
C22E C43E 1.407(5) . ?
C22E C23E 1.431(5) . ?
C23E C24E 1.411(5) . ?
C24E C25E 1.411(5) . ?
C24E C45E 1.435(5) . ?
C25E C26E 1.428(5) . ?
C26E C47E 1.410(5) . ?
C26E C27E 1.432(5) . ?
C27E C28E 1.414(5) . ?
C28E C29E 1.416(5) . ?
C28E C49E 1.430(5) . ?
C29E C30E 1.430(5) . ?
C30E C31E 1.409(6) . ?
C30E C51E 1.420(5) . ?
C31E C32E 1.437(6) . ?
C32E C53E 1.424(6) . ?
C32E C33E 1.424(6) . ?
C33E C34E 1.421(6) . ?
C34E C35E 1.418(6) . ?
C34E C55E 1.475(6) . ?
C35E C36E 1.437(6) . ?
C36E C57E 1.368(6) . ?
C36E C37E 1.427(6) . ?
C37E C38E 1.421(6) . ?
C38E C39E 1.423(6) . ?
C38E C59E 1.463(5) . ?
C39E C40E 1.431(6) . ?
C40E C41E 1.421(6) . ?
C41E C42E 1.420(6) . ?
C41E C60E 1.462(5) . ?
C42E C43E 1.431(5) . ?
C42E C63E 1.439(6) . ?
C43E C44E 1.438(6) . ?
C44E C45E 1.413(6) . ?
C44E C64E 1.426(6) . ?
C45E C46E 1.413(6) . ?
C46E C66E 1.429(6) . ?
C46E C47E 1.440(6) . ?
C47E C48E 1.439(6) . ?
C48E C49E 1.424(6) . ?
C48E C67E 1.433(6) . ?
C49E C50E 1.406(6) . ?
C50E C69E 1.431(6) . ?
C50E C51E 1.441(6) . ?
C51E C52E 1.431(6) . ?
C52E C53E 1.428(6) . ?
C52E C70E 1.432(6) . ?
C53E C54E 1.462(6) . ?
C54E C72E 1.432(6) . ?
C54E C55E 1.461(6) . ?
C55E C56E 1.424(6) . ?
C56E C57E 1.430(6) . ?
C56E C74E 1.437(6) . ?
C57E C58E 1.449(6) . ?
C58E C59E 1.415(6) . ?
C58E C75E 1.433(6) . ?
C59E C60E 1.464(6) . ?
C60E C61E 1.426(6) . ?
C61E C76E 1.435(6) . ?
C61E C62E 1.435(6) . ?
C62E C63E 1.373(6) . ?
C62E C78E 1.441(6) . ?
C63E C64E 1.429(6) . ?
C64E C65E 1.436(6) . ?
C65E C66E 1.425(6) . ?
C65E C79E 1.455(6) . ?
C66E C67E 1.438(6) . ?
C67E C68E 1.408(6) . ?
C68E C69E 1.427(6) . ?
C68E C80E 1.464(6) . ?
C69E C70E 1.424(6) . ?
C70E C71E 1.379(6) . ?
C71E C72E 1.429(6) . ?
C71E C81E 1.444(6) . ?
C72E C73E 1.431(6) . ?
C73E C74E 1.376(6) . ?
C73E C82E 1.455(6) . ?
C74E C75E 1.455(6) . ?
C75E C76E 1.375(6) . ?
C76E C77E 1.447(6) . ?
C77E C82E 1.367(6) . ?
C77E C78E 1.434(6) . ?
C78E C79E 1.423(6) . ?
C79E C80E 1.465(6) . ?
C80E C81E 1.421(6) . ?
C81E C82E 1.438(6) . ?
C1D C2D 1.545(5) . ?
C1D C3D 1.549(5) . ?
C2D C4D 1.537(5) . ?
C2D C6D 1.541(5) . ?
C2D H2D 1.0000 . ?
C3D C7D 1.528(5) . ?
C3D C5D 1.532(5) . ?
C3D H3D 1.0000 . ?
C4D C8D 1.530(5) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C8D 1.526(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D C9D 1.531(6) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C9D 1.541(5) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C10D 1.544(6) . ?
C8D H8D 1.0000 . ?
C9D C10D 1.529(6) . ?
C9D H9D 1.0000 . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C01A S01A 1.518(13) . ?
C01A S02A 1.554(12) . ?
C01B S01B 1.51(5) . ?
C01B S02B 1.55(5) . ?
C02A S03A 1.540(9) . ?
C02A S04A 1.547(9) . ?
C02B S04B 1.49(3) . ?
C02B S03B 1.52(3) . ?
C03A S05 1.451(10) . ?
C03A S05 1.451(10) 5_676 ?
C03A S06 1.573(18) . ?
C03A S06 1.573(18) 5_676 ?
C03A S07 1.592(5) 5_676 ?
C03A S07 1.592(5) . ?
S05 S07 0.67(2) . ?
S05 S06 0.92(4) . ?
S06 S07 1.58(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
C08E Th01 C10E 58.49(12) . . ?
C08E Th01 C01E 69.18(12) . . ?
C10E Th01 C01E 69.30(11) . . ?
C08E Th01 C09E 33.52(11) . . ?
C10E Th01 C09E 33.39(11) . . ?
C01E Th01 C09E 49.01(11) . . ?
C08E Th01 C02E 99.24(11) . . ?
C10E Th01 C02E 73.74(12) . . ?
C01E Th01 C02E 32.86(11) . . ?
C09E Th01 C02E 70.94(11) . . ?
C08E Th01 C05E 74.09(12) . . ?
C10E Th01 C05E 99.54(11) . . ?
C01E Th01 C05E 32.85(10) . . ?
C09E Th01 C05E 71.36(11) . . ?
C02E Th01 C05E 53.57(11) . . ?
C08E Th01 C07E 33.45(11) . . ?
C10E Th01 C07E 91.08(11) . . ?
C01E Th01 C07E 71.45(11) . . ?
C09E Th01 C07E 60.91(11) . . ?
C02E Th01 C07E 103.80(11) . . ?
C05E Th01 C07E 56.94(11) . . ?
C08E Th01 C11E 90.51(12) . . ?
C10E Th01 C11E 32.90(11) . . ?
C01E Th01 C11E 71.45(11) . . ?
C09E Th01 C11E 60.21(11) . . ?
C02E Th01 C11E 56.81(11) . . ?
C05E Th01 C11E 103.78(11) . . ?
C07E Th01 C11E 121.11(11) . . ?
C08E Th01 C06E 60.24(12) . . ?
C10E Th01 C06E 109.33(11) . . ?
C01E Th01 C06E 58.78(11) . . ?
C09E Th01 C06E 75.96(11) . . ?
C02E Th01 C06E 84.82(11) . . ?
C05E Th01 C06E 31.42(11) . . ?
C07E Th01 C06E 31.11(11) . . ?
C11E Th01 C06E 128.17(11) . . ?
C08E Th01 C12E 108.75(11) . . ?
C10E Th01 C12E 59.59(11) . . ?
C01E Th01 C12E 58.86(11) . . ?
C09E Th01 C12E 75.23(11) . . ?
C02E Th01 C12E 31.49(11) . . ?
C05E Th01 C12E 84.89(11) . . ?
C07E Th01 C12E 128.17(11) . . ?
C11E Th01 C12E 30.88(11) . . ?
C06E Th01 C12E 115.77(11) . . ?
C08E Th01 C25E 29.98(11) . . ?
C10E Th01 C25E 62.61(11) . . ?
C01E Th01 C25E 98.45(11) . . ?
C09E Th01 C25E 54.56(11) . . ?
C02E Th01 C25E 125.45(11) . . ?
C05E Th01 C25E 102.15(11) . . ?
C07E Th01 C25E 49.53(11) . . ?
C11E Th01 C25E 93.93(11) . . ?
C06E Th01 C25E 80.64(11) . . ?
C12E Th01 C25E 122.13(11) . . ?
C08E Th01 C27E 62.46(12) . . ?
C10E Th01 C27E 29.81(11) . . ?
C01E Th01 C27E 98.36(11) . . ?
C09E Th01 C27E 54.28(11) . . ?
C02E Th01 C27E 101.72(11) . . ?
C05E Th01 C27E 125.60(11) . . ?
C07E Th01 C27E 94.29(11) . . ?
C11E Th01 C27E 49.14(11) . . ?
C06E Th01 C27E 122.63(10) . . ?
C12E Th01 C27E 80.02(11) . . ?
C25E Th01 C27E 49.07(10) . . ?
C02E C01E C05E 106.9(3) . . ?
C02E C01E C1D 126.4(3) . . ?
C05E C01E C1D 126.4(3) . . ?
C02E C01E Th01 75.24(19) . . ?
C05E C01E Th01 75.33(19) . . ?
C1D C01E Th01 110.3(2) . . ?
C03E C02E C01E 106.5(3) . . ?
C03E C02E C12E 117.4(3) . . ?
C01E C02E C12E 127.3(3) . . ?
C03E C02E Th01 89.6(2) . . ?
C01E C02E Th01 71.91(19) . . ?
C12E C02E Th01 80.35(19) . . ?
C04E C03E C02E 108.9(3) . . ?
C04E C03E C15E 120.4(3) . . ?
C02E C03E C15E 125.5(3) . . ?
C04E C03E Th01 76.06(19) . . ?
C02E C03E Th01 61.52(18) . . ?
C15E C03E Th01 108.1(2) . . ?
C03E C04E C18E 120.6(3) . . ?
C03E C04E C05E 109.2(3) . . ?
C18E C04E C05E 125.4(3) . . ?
C03E C04E Th01 76.33(19) . . ?
C18E C04E Th01 108.4(2) . . ?
C05E C04E Th01 61.74(17) . . ?
C04E C05E C06E 117.5(3) . . ?
C04E C05E C01E 106.2(3) . . ?
C06E C05E C01E 126.9(3) . . ?
C04E C05E Th01 89.3(2) . . ?
C06E C05E Th01 79.71(19) . . ?
C01E C05E Th01 71.82(19) . . ?
C20E C06E C05E 116.0(3) . . ?
C20E C06E C07E 116.7(3) . . ?
C05E C06E C07E 119.7(3) . . ?
C20E C06E Th01 104.1(2) . . ?
C05E C06E Th01 68.87(18) . . ?
C07E C06E Th01 71.70(19) . . ?
C23E C07E C06E 117.6(3) . . ?
C23E C07E C08E 106.0(3) . . ?
C06E C07E C08E 126.4(3) . . ?
C23E C07E Th01 98.8(2) . . ?
C06E C07E Th01 77.19(19) . . ?
C08E C07E Th01 66.14(18) . . ?
C25E C08E C09E 120.2(3) . . ?
C25E C08E C07E 105.4(3) . . ?
C09E C08E C07E 128.3(3) . . ?
C25E C08E Th01 90.5(2) . . ?
C09E C08E Th01 76.3(2) . . ?
C07E C08E Th01 80.4(2) . . ?
C10E C09E C08E 113.2(3) . . ?
C10E C09E C1D 122.5(3) . . ?
C08E C09E C1D 121.0(3) . . ?
C10E C09E Th01 70.58(19) . . ?
C08E C09E Th01 70.20(19) . . ?
C1D C09E Th01 110.6(2) . . ?
C27E C10E C09E 120.1(3) . . ?
C27E C10E C11E 105.9(3) . . ?
C09E C10E C11E 128.2(3) . . ?
C27E C10E Th01 90.8(2) . . ?
C09E C10E Th01 76.03(19) . . ?
C11E C10E Th01 81.29(19) . . ?
C29E C11E C12E 117.3(3) . . ?
C29E C11E C10E 106.3(3) . . ?
C12E C11E C10E 126.3(3) . . ?
C29E C11E Th01 99.5(2) . . ?
C12E C11E Th01 77.07(19) . . ?
C10E C11E Th01 65.80(18) . . ?
C13E C12E C11E 116.9(3) . . ?
C13E C12E C02E 115.9(3) . . ?
C11E C12E C02E 119.5(3) . . ?
C13E C12E Th01 104.4(2) . . ?
C11E C12E Th01 72.05(19) . . ?
C02E C12E Th01 68.16(18) . . ?
C12E C13E C31E 123.6(3) . . ?
C12E C13E C14E 123.7(3) . . ?
C31E C13E C14E 105.8(3) . . ?
C15E C14E C33E 120.3(4) . . ?
C15E C14E C13E 120.5(3) . . ?
C33E C14E C13E 109.4(3) . . ?
C16E C15E C14E 118.8(3) . . ?
C16E C15E C03E 118.7(3) . . ?
C14E C15E C03E 115.7(3) . . ?
C15E C16E C35E 120.6(4) . . ?
C15E C16E C17E 120.6(3) . . ?
C35E C16E C17E 108.1(3) . . ?
C18E C17E C37E 120.9(4) . . ?
C18E C17E C16E 120.3(3) . . ?
C37E C17E C16E 108.1(3) . . ?
C17E C18E C19E 118.3(4) . . ?
C17E C18E C04E 119.0(3) . . ?
C19E C18E C04E 115.5(3) . . ?
C18E C19E C39E 120.5(4) . . ?
C18E C19E C20E 120.1(3) . . ?
C39E C19E C20E 109.7(3) . . ?
C21E C20E C06E 123.7(4) . . ?
C21E C20E C19E 105.8(3) . . ?
C06E C20E C19E 123.9(3) . . ?
C22E C21E C20E 120.9(3) . . ?
C22E C21E C40E 121.3(4) . . ?
C20E C21E C40E 109.3(3) . . ?
C43E C22E C21E 117.9(3) . . ?
C43E C22E C23E 118.7(4) . . ?
C21E C22E C23E 116.0(3) . . ?
C24E C23E C22E 119.4(3) . . ?
C24E C23E C07E 109.9(3) . . ?
C22E C23E C07E 124.9(4) . . ?
C23E C24E C25E 108.1(3) . . ?
C23E C24E C45E 122.8(3) . . ?
C25E C24E C45E 122.6(4) . . ?
C24E C25E C26E 119.5(3) . . ?
C24E C25E C08E 110.3(3) . . ?
C26E C25E C08E 123.3(3) . . ?
C24E C25E Th01 97.3(2) . . ?
C26E C25E Th01 88.1(2) . . ?
C08E C25E Th01 59.49(18) . . ?
C47E C26E C25E 118.5(3) . . ?
C47E C26E C27E 118.9(3) . . ?
C25E C26E C27E 114.3(3) . . ?
C28E C27E C26E 119.8(3) . . ?
C28E C27E C10E 109.9(3) . . ?
C26E C27E C10E 123.4(3) . . ?
C28E C27E Th01 97.9(2) . . ?
C26E C27E Th01 87.6(2) . . ?
C10E C27E Th01 59.40(18) . . ?
C27E C28E C29E 108.3(3) . . ?
C27E C28E C49E 121.8(4) . . ?
C29E C28E C49E 123.0(3) . . ?
C28E C29E C30E 119.0(3) . . ?
C28E C29E C11E 109.2(3) . . ?
C30E C29E C11E 125.2(4) . . ?
C31E C30E C51E 117.7(4) . . ?
C31E C30E C29E 116.3(3) . . ?
C51E C30E C29E 118.6(4) . . ?
C30E C31E C32E 121.2(4) . . ?
C30E C31E C13E 120.4(3) . . ?
C32E C31E C13E 109.1(4) . . ?
C53E C32E C33E 121.4(4) . . ?
C53E C32E C31E 121.6(4) . . ?
C33E C32E C31E 108.0(4) . . ?
C34E C33E C32E 121.8(4) . . ?
C34E C33E C14E 121.4(4) . . ?
C32E C33E C14E 107.6(3) . . ?
C35E C34E C33E 116.5(4) . . ?
C35E C34E C55E 119.1(4) . . ?
C33E C34E C55E 118.5(4) . . ?
C34E C35E C16E 121.7(4) . . ?
C34E C35E C36E 120.9(4) . . ?
C16E C35E C36E 107.0(4) . . ?
C57E C36E C37E 120.3(4) . . ?
C57E C36E C35E 120.0(4) . . ?
C37E C36E C35E 109.7(3) . . ?
C38E C37E C36E 121.1(4) . . ?
C38E C37E C17E 121.1(4) . . ?
C36E C37E C17E 106.8(4) . . ?
C37E C38E C39E 116.5(4) . . ?
C37E C38E C59E 119.1(4) . . ?
C39E C38E C59E 118.8(4) . . ?
C19E C39E C38E 121.9(4) . . ?
C19E C39E C40E 107.3(3) . . ?
C38E C39E C40E 121.4(4) . . ?
C41E C40E C39E 121.5(3) . . ?
C41E C40E C21E 121.0(4) . . ?
C39E C40E C21E 107.8(3) . . ?
C42E C41E C40E 116.4(3) . . ?
C42E C41E C60E 119.5(4) . . ?
C40E C41E C60E 118.6(4) . . ?
C41E C42E C43E 121.9(4) . . ?
C41E C42E C63E 120.6(4) . . ?
C43E C42E C63E 106.8(4) . . ?
C22E C43E C42E 120.6(4) . . ?
C22E C43E C44E 121.2(4) . . ?
C42E C43E C44E 107.8(3) . . ?
C45E C44E C64E 120.1(4) . . ?
C45E C44E C43E 120.8(3) . . ?
C64E C44E C43E 109.2(4) . . ?
C46E C45E C44E 118.6(4) . . ?
C46E C45E C24E 117.2(4) . . ?
C44E C45E C24E 116.9(4) . . ?
C45E C46E C66E 120.8(4) . . ?
C45E C46E C47E 120.6(4) . . ?
C66E C46E C47E 108.4(4) . . ?
C26E C47E C48E 121.0(4) . . ?
C26E C47E C46E 121.3(4) . . ?
C48E C47E C46E 107.2(3) . . ?
C49E C48E C67E 120.7(4) . . ?
C49E C48E C47E 120.2(4) . . ?
C67E C48E C47E 108.5(4) . . ?
C50E C49E C48E 117.4(4) . . ?
C50E C49E C28E 117.5(4) . . ?
C48E C49E C28E 118.0(3) . . ?
C49E C50E C69E 121.2(4) . . ?
C49E C50E C51E 120.5(4) . . ?
C69E C50E C51E 108.5(4) . . ?
C30E C51E C52E 120.8(4) . . ?
C30E C51E C50E 121.1(4) . . ?
C52E C51E C50E 108.0(4) . . ?
C53E C52E C51E 121.9(4) . . ?
C53E C52E C70E 120.7(4) . . ?
C51E C52E C70E 106.7(4) . . ?
C32E C53E C52E 116.0(4) . . ?
C32E C53E C54E 118.8(4) . . ?
C52E C53E C54E 119.6(4) . . ?
C72E C54E C55E 117.9(4) . . ?
C72E C54E C53E 117.0(4) . . ?
C55E C54E C53E 120.0(4) . . ?
C56E C55E C54E 118.5(4) . . ?
C56E C55E C34E 116.9(4) . . ?
C54E C55E C34E 119.4(4) . . ?
C55E C56E C57E 121.5(4) . . ?
C55E C56E C74E 121.6(4) . . ?
C57E C56E C74E 106.3(4) . . ?
C36E C57E C56E 120.5(4) . . ?
C36E C57E C58E 119.6(4) . . ?
C56E C57E C58E 110.0(4) . . ?
C59E C58E C75E 122.3(4) . . ?
C59E C58E C57E 121.6(4) . . ?
C75E C58E C57E 106.1(4) . . ?
C58E C59E C38E 117.3(4) . . ?
C58E C59E C60E 118.3(4) . . ?
C38E C59E C60E 119.6(3) . . ?
C61E C60E C41E 117.2(4) . . ?
C61E C60E C59E 117.7(4) . . ?
C41E C60E C59E 119.9(3) . . ?
C60E C61E C76E 122.1(4) . . ?
C60E C61E C62E 121.3(4) . . ?
C76E C61E C62E 105.8(4) . . ?
C63E C62E C61E 120.2(4) . . ?
C63E C62E C78E 119.7(4) . . ?
C61E C62E C78E 110.3(4) . . ?
C62E C63E C64E 120.4(4) . . ?
C62E C63E C42E 120.1(4) . . ?
C64E C63E C42E 109.5(4) . . ?
C44E C64E C63E 106.5(4) . . ?
C44E C64E C65E 122.1(4) . . ?
C63E C64E C65E 120.6(4) . . ?
C66E C65E C64E 115.9(4) . . ?
C66E C65E C79E 119.2(4) . . ?
C64E C65E C79E 119.2(4) . . ?
C65E C66E C46E 121.5(4) . . ?
C65E C66E C67E 120.8(4) . . ?
C46E C66E C67E 108.2(4) . . ?
C68E C67E C48E 121.8(4) . . ?
C68E C67E C66E 121.5(4) . . ?
C48E C67E C66E 107.7(4) . . ?
C67E C68E C69E 116.5(4) . . ?
C67E C68E C80E 119.1(4) . . ?
C69E C68E C80E 119.0(4) . . ?
C70E C69E C68E 121.0(4) . . ?
C70E C69E C50E 106.6(4) . . ?
C68E C69E C50E 121.3(4) . . ?
C71E C70E C69E 120.4(4) . . ?
C71E C70E C52E 119.9(4) . . ?
C69E C70E C52E 109.8(4) . . ?
C70E C71E C72E 120.6(4) . . ?
C70E C71E C81E 119.6(4) . . ?
C72E C71E C81E 110.0(4) . . ?
C71E C72E C73E 106.6(4) . . ?
C71E C72E C54E 121.4(4) . . ?
C73E C72E C54E 121.9(4) . . ?
C74E C73E C72E 119.9(4) . . ?
C74E C73E C82E 119.8(4) . . ?
C72E C73E C82E 108.5(4) . . ?
C73E C74E C56E 120.1(4) . . ?
C73E C74E C75E 119.8(4) . . ?
C56E C74E C75E 108.5(4) . . ?
C76E C75E C58E 119.7(4) . . ?
C76E C75E C74E 119.9(4) . . ?
C58E C75E C74E 108.2(4) . . ?
C75E C76E C61E 119.8(4) . . ?
C75E C76E C77E 120.1(4) . . ?
C61E C76E C77E 108.8(4) . . ?
C82E C77E C78E 119.8(4) . . ?
C82E C77E C76E 120.1(4) . . ?
C78E C77E C76E 108.3(4) . . ?
C79E C78E C77E 121.9(4) . . ?
C79E C78E C62E 121.7(4) . . ?
C77E C78E C62E 106.0(4) . . ?
C78E C79E C65E 117.2(4) . . ?
C78E C79E C80E 118.3(4) . . ?
C65E C79E C80E 119.5(4) . . ?
C81E C80E C68E 117.4(4) . . ?
C81E C80E C79E 117.9(4) . . ?
C68E C80E C79E 119.6(4) . . ?
C80E C81E C82E 121.7(4) . . ?
C80E C81E C71E 121.5(4) . . ?
C82E C81E C71E 106.2(4) . . ?
C77E C82E C81E 120.3(4) . . ?
C77E C82E C73E 120.2(4) . . ?
C81E C82E C73E 108.0(4) . . ?
C09E C1D C01E 90.1(3) . . ?
C09E C1D C2D 114.4(3) . . ?
C01E C1D C2D 114.2(3) . . ?
C09E C1D C3D 115.3(3) . . ?
C01E C1D C3D 113.3(3) . . ?
C2D C1D C3D 108.8(3) . . ?
C4D C2D C6D 110.3(3) . . ?
C4D C2D C1D 109.5(3) . . ?
C6D C2D C1D 108.5(3) . . ?
C4D C2D H2D 109.5 . . ?
C6D C2D H2D 109.5 . . ?
C1D C2D H2D 109.5 . . ?
C7D C3D C5D 110.3(3) . . ?
C7D C3D C1D 109.4(3) . . ?
C5D C3D C1D 109.1(3) . . ?
C7D C3D H3D 109.3 . . ?
C5D C3D H3D 109.3 . . ?
C1D C3D H3D 109.3 . . ?
C8D C4D C2D 109.2(3) . . ?
C8D C4D H4DA 109.9 . . ?
C2D C4D H4DA 109.9 . . ?
C8D C4D H4DB 109.9 . . ?
C2D C4D H4DB 109.9 . . ?
H4DA C4D H4DB 108.3 . . ?
C8D C5D C3D 109.7(3) . . ?
C8D C5D H5DA 109.7 . . ?
C3D C5D H5DA 109.7 . . ?
C8D C5D H5DB 109.7 . . ?
C3D C5D H5DB 109.7 . . ?
H5DA C5D H5DB 108.2 . . ?
C9D C6D C2D 109.9(3) . . ?
C9D C6D H6DA 109.7 . . ?
C2D C6D H6DA 109.7 . . ?
C9D C6D H6DB 109.7 . . ?
C2D C6D H6DB 109.7 . . ?
H6DA C6D H6DB 108.2 . . ?
C3D C7D C9D 109.3(3) . . ?
C3D C7D H7DA 109.8 . . ?
C9D C7D H7DA 109.8 . . ?
C3D C7D H7DB 109.8 . . ?
C9D C7D H7DB 109.8 . . ?
H7DA C7D H7DB 108.3 . . ?
C5D C8D C4D 108.9(3) . . ?
C5D C8D C10D 109.4(3) . . ?
C4D C8D C10D 110.4(3) . . ?
C5D C8D H8D 109.4 . . ?
C4D C8D H8D 109.4 . . ?
C10D C8D H8D 109.4 . . ?
C10D C9D C6D 109.6(3) . . ?
C10D C9D C7D 109.1(3) . . ?
C6D C9D C7D 109.4(3) . . ?
C10D C9D H9D 109.6 . . ?
C6D C9D H9D 109.6 . . ?
C7D C9D H9D 109.6 . . ?
C9D C10D C8D 109.6(3) . . ?
C9D C10D H10A 109.7 . . ?
C8D C10D H10A 109.7 . . ?
C9D C10D H10B 109.7 . . ?
C8D C10D H10B 109.7 . . ?
H10A C10D H10B 108.2 . . ?
S01A C01A S02A 178.3(10) . . ?
S01B C01B S02B 173(4) . . ?
S03A C02A S04A 179.2(6) . . ?
S04B C02B S03B 177.5(19) . . ?
S05 C03A S05 180.0 . 5_676 ?
S05 C03A S06 34.9(14) . . ?
S05 C03A S06 145.1(14) 5_676 . ?
S05 C03A S06 145.1(14) . 5_676 ?
S05 C03A S06 34.9(14) 5_676 5_676 ?
S06 C03A S06 180.0 . 5_676 ?
S05 C03A S07 155.2(9) . 5_676 ?
S05 C03A S07 24.8(9) 5_676 5_676 ?
S06 C03A S07 120.3(11) . 5_676 ?
S06 C03A S07 59.7(11) 5_676 5_676 ?
S05 C03A S07 24.8(9) . . ?
S05 C03A S07 155.2(9) 5_676 . ?
S06 C03A S07 59.7(11) . . ?
S06 C03A S07 120.3(11) 5_676 . ?
S07 C03A S07 180.0 5_676 . ?
S07 S05 S06 169.2(18) . . ?
S07 S05 C03A 89.5(15) . . ?
S06 S05 C03A 79.8(15) . . ?
S05 S06 C03A 65.3(12) . . ?
S05 S06 S07 4.5(8) . . ?
C03A S06 S07 60.8(9) . . ?
S05 S07 S06 6.2(11) . . ?
S05 S07 C03A 65.7(10) . . ?
S06 S07 C03A 59.5(7) . . ?

_refine_diff_density_max         3.852
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.105


# start Validation Reply Form
_vrf_PLAT971_ta_a                
;
PROBLEM: Check Calcd Resid. Dens. 1.76A From C36E 3.97 eA-3 
RESPONSE: This is probably due to scattering of heavy atom Th.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_UC82Ad
_database_code_depnum_ccdc_archive 'CCDC 2031857'
loop_
_audit_author_name
_audit_author_address
'Meihe Jin'
;Soochow University
China
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H14 U, C S2'
_chemical_formula_sum            'C93 H14 S2 U'
_chemical_formula_weight         1433.19
_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 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3037(7)
_cell_length_b                   21.8879(12)
_cell_length_c                   20.9098(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.257(3)
_cell_angle_gamma                90
_cell_volume                     5073.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.68
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44485
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.533
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7199
_reflns_number_total             9866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.689
_refine_diff_density_min         -2.502
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     1216
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.056
_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)+(0.1489P)²+190.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C48-C49 = C66-C65 = C72-C71 = C54-C55
 1.38 with sigma of 0.01
 C43-C42 \\sim C42-C66 \\sim C66-C45 \\sim C45-C44 \\sim C44-C43
 with sigma of 0.02
 C43-C66 \\sim C43-C45 \\sim C42-C45 \\sim C42-C44 \\sim C66-C44
 with sigma of 0.02
 C65-C64 \\sim C64-C79 \\sim C79-C80 \\sim C80-C67 \\sim C67-C65
 with sigma of 0.02
 C65-C79 \\sim C65-C80 \\sim C64-C80 \\sim C64-C67 \\sim C79-C67
 with sigma of 0.02
 C53-C72 \\sim C72-C73 \\sim C73-C74 \\sim C74-C54 \\sim C54-C53
 with sigma of 0.02
 C53-C73 \\sim C53-C74 \\sim C72-C74 \\sim C72-C54 \\sim C73-C54
 with sigma of 0.02
 C31-C55 \\sim C55-C56 \\sim C56-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 C31-C56 \\sim C31-C33 \\sim C55-C33 \\sim C55-C32 \\sim C56-C32
 with sigma of 0.02
 C10-C9 \\sim C9-C28 \\sim C28-C29 \\sim C29-C11 \\sim C11-C10
 with sigma of 0.02
 C10-C28 \\sim C10-C29 \\sim C9-C29 \\sim C9-C11 \\sim C28-C11
 with sigma of 0.02
 C6-C5 \\sim C5-C21 \\sim C21-C22 \\sim C22-C7 \\sim C7-C6
 with sigma of 0.02
 C6-C21 \\sim C6-C22 \\sim C5-C22 \\sim C5-C7 \\sim C21-C7
 with sigma of 0.02
 C17-C39 \\sim C39-C40 \\sim C40-C19 \\sim C19-C18 \\sim C18-C17
 with sigma of 0.02
 C17-C40 \\sim C17-C19 \\sim C39-C19 \\sim C39-C18 \\sim C40-C18
 with sigma of 0.02
 C58-C59 \\sim C59-C37 \\sim C37-C36 \\sim C36-C35 \\sim C35-C58
 with sigma of 0.02
 C58-C37 \\sim C58-C36 \\sim C59-C36 \\sim C59-C35 \\sim C37-C35
 with sigma of 0.02
 C77-C78 \\sim C78-C61 \\sim C61-C60 \\sim C60-C76 \\sim C76-C77
 with sigma of 0.02
 C77-C61 \\sim C77-C60 \\sim C78-C60 \\sim C78-C76 \\sim C61-C76
 with sigma of 0.02
 C49-C69 \\sim C69-C70 \\sim C70-C71 \\sim C71-C50 \\sim C50-C49
 with sigma of 0.02
 C49-C70 \\sim C49-C71 \\sim C69-C71 \\sim C69-C50 \\sim C70-C50
 with sigma of 0.02
 C25-C24 \\sim C24-C47 \\sim C47-C48 \\sim C48-C26 \\sim C26-C25
 with sigma of 0.02
 C25-C47 \\sim C25-C48 \\sim C24-C48 \\sim C24-C26 \\sim C47-C26
 with sigma of 0.02
 C23-C22 \\sim C23-C24 \\sim C23-C44
 with sigma of 0.02
 C22-C24 \\sim C24-C44 \\sim C44-C22
 with sigma of 0.02
 C27-C26 \\sim C27-C28 \\sim C27-C51
 with sigma of 0.02
 C26-C28 \\sim C28-C51 \\sim C51-C26
 with sigma of 0.02
 C30-C29 \\sim C30-C31 \\sim C30-C52
 with sigma of 0.02
 C29-C31 \\sim C31-C52 \\sim C52-C29
 with sigma of 0.02
 C34-C33 \\sim C34-C35 \\sim C34-C14
 with sigma of 0.02
 C33-C35 \\sim C35-C14 \\sim C14-C33
 with sigma of 0.02
 C38-C37 \\sim C38-C39 \\sim C38-C62
 with sigma of 0.02
 C37-C39 \\sim C39-C62 \\sim C62-C37
 with sigma of 0.02
 C41-C40 \\sim C41-C42 \\sim C41-C63
 with sigma of 0.02
 C40-C42 \\sim C42-C63 \\sim C63-C40
 with sigma of 0.02
 C46-C45 \\sim C46-C47 \\sim C46-C68
 with sigma of 0.02
 C45-C47 \\sim C47-C68 \\sim C68-C45
 with sigma of 0.02
 C48-C50 \\sim C48-C69 \\sim C49-C47 \\sim C49-C26
 with sigma of 0.02
 C51-C50 \\sim C51-C27 \\sim C51-C52
 with sigma of 0.02
 C50-C52 \\sim C52-C27 \\sim C27-C50
 with sigma of 0.02
 C52-C51 \\sim C52-C53 \\sim C52-C30
 with sigma of 0.02
 C51-C53 \\sim C53-C30 \\sim C30-C51
 with sigma of 0.02
 C54-C56 \\sim C54-C31 \\sim C55-C53 \\sim C55-C74
 with sigma of 0.02
 C57-C56 \\sim C57-C58 \\sim C57-C75
 with sigma of 0.02
 C56-C58 \\sim C58-C75 \\sim C75-C56
 with sigma of 0.02
 C59-C61 \\sim C59-C76 \\sim C60-C58 \\sim C60-C37
 with sigma of 0.02
 C62-C61 \\sim C62-C63 \\sim C62-C38
 with sigma of 0.02
 C61-C63 \\sim C63-C38 \\sim C38-C61
 with sigma of 0.02
 C63-C62 \\sim C63-C64 \\sim C63-C41
 with sigma of 0.02
 C62-C64 \\sim C64-C41 \\sim C41-C62
 with sigma of 0.02
 C66-C64 \\sim C66-C67 \\sim C65-C42 \\sim C65-C45
 with sigma of 0.02
 C68-C67 \\sim C68-C69 \\sim C68-C46
 with sigma of 0.02
 C67-C69 \\sim C69-C46 \\sim C46-C67
 with sigma of 0.02
3. Restrained planarity
 C43, C42, C66, C45, C44
 with sigma of 0.1
 C65, C64, C79, C80, C67
 with sigma of 0.1
 C53, C54, C72, C73, C74
 with sigma of 0.1
 C31, C32, C33, C55, C56
 with sigma of 0.1
 C9, C10, C11, C28, C29
 with sigma of 0.1
 C5, C6, C7, C21, C22
 with sigma of 0.1
 C17, C18, C19, C39, C40
 with sigma of 0.1
 C35, C36, C37, C58, C59
 with sigma of 0.1
 C60, C61, C76, C77, C78
 with sigma of 0.1
 C49, C50, C69, C70, C71
 with sigma of 0.1
 C24, C25, C26, C47, C48
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C43
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51
\\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C64 \\sim C63 \\sim C41 \\sim C42 \\sim C66
\\sim C65 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C84(H84), C86(H86), C88(H88), C90(H90)
5.b Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C87(H87A,H87B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
U1 U 0.42153(3) 0.59251(2) 0.18264(2) 0.02631(10) Uani 1 1 d . . . . .
C1 C 0.4474(13) 0.6864(6) 0.1139(7) 0.0440(14) Uani 1 1 d . U . . .
C2 C 0.6074(12) 0.6432(6) 0.1546(7) 0.0412(14) Uani 1 1 d . U . . .
C3 C 0.6269(13) 0.6412(7) 0.2259(7) 0.0469(14) Uani 1 1 d . U . . .
C4 C 0.5621(15) 0.6707(7) 0.2660(8) 0.0532(14) Uani 1 1 d . U . . .
C5 C 0.4567(8) 0.7033(6) 0.2403(4) 0.0529(14) Uani 1 1 d D U . . .
C6 C 0.3998(8) 0.7051(6) 0.1716(4) 0.0505(14) Uani 1 1 d D U . . .
C7 C 0.2728(8) 0.7042(6) 0.1684(4) 0.0555(15) Uani 1 1 d D U . . .
C8 C 0.1932(15) 0.6760(7) 0.1191(8) 0.0548(15) Uani 1 1 d . U . . .
C9 C 0.2493(8) 0.6433(4) 0.0730(6) 0.0482(14) Uani 1 1 d D U . . .
C10 C 0.3751(8) 0.6417(4) 0.0720(5) 0.0449(14) Uani 1 1 d D U . . .
C11 C 0.4048(8) 0.5819(4) 0.0518(6) 0.0466(14) Uani 1 1 d D U . . .
C12 C 0.5200(13) 0.5488(7) 0.0826(7) 0.0442(14) Uani 1 1 d . U . . .
C13 C 0.6068(12) 0.5806(6) 0.1310(7) 0.0402(14) Uani 1 1 d . U . . .
C14 C 0.6631(11) 0.5423(4) 0.1849(6) 0.0425(14) Uani 1 1 d D U . . .
C15 C 0.6793(13) 0.5777(7) 0.2412(8) 0.0483(14) Uani 1 1 d . U . . .
C16 C 0.6876(14) 0.5500(8) 0.3025(8) 0.0556(15) Uani 1 1 d . U . . .
C17 C 0.6346(9) 0.5852(5) 0.3486(5) 0.0593(15) Uani 1 1 d D U . . .
C18 C 0.5730(9) 0.6411(5) 0.3306(5) 0.0572(15) Uani 1 1 d D U . . .
C19 C 0.4779(9) 0.6460(5) 0.3663(5) 0.0606(15) Uani 1 1 d D U . . .
C20 C 0.3686(16) 0.6745(8) 0.3410(8) 0.0587(15) Uani 1 1 d . U . . .
C21 C 0.3635(8) 0.7018(7) 0.2769(4) 0.0568(15) Uani 1 1 d D U . . .
C22 C 0.2502(7) 0.7044(6) 0.2329(4) 0.0574(15) Uani 1 1 d D U . . .
C23 C 0.1404(9) 0.6805(6) 0.2489(4) 0.0614(15) Uani 1 1 d D U . . .
C24 C 0.0548(9) 0.6569(4) 0.1960(4) 0.0623(15) Uani 1 1 d D U . . .
C25 C 0.0811(10) 0.6520(5) 0.1328(4) 0.0596(15) Uani 1 1 d D U . . .
C26 C 0.0260(8) 0.5994(4) 0.1039(4) 0.0632(15) Uani 1 1 d D U . . .
C27 C 0.0882(8) 0.5627(4) 0.0639(6) 0.0635(15) Uani 1 1 d D U . . .
C28 C 0.1973(7) 0.5867(4) 0.0478(6) 0.0539(15) Uani 1 1 d D U . . .
C29 C 0.2930(7) 0.5484(3) 0.0356(6) 0.0536(14) Uani 1 1 d D U . . .
C30 C 0.2831(7) 0.4834(4) 0.0408(7) 0.0593(15) Uani 1 1 d D U . . .
C31 C 0.3948(7) 0.4509(4) 0.0637(5) 0.0567(15) Uani 1 1 d D U . . .
C32 C 0.5048(9) 0.4834(4) 0.0848(5) 0.0512(14) Uani 1 1 d D U . . .
C33 C 0.5741(8) 0.4493(4) 0.1349(4) 0.0521(14) Uani 1 1 d D U . . .
C34 C 0.6518(12) 0.4775(4) 0.1871(4) 0.0483(14) Uani 1 1 d D U . . .
C35 C 0.6682(10) 0.4505(4) 0.2500(4) 0.0548(15) Uani 1 1 d D U . . .
C36 C 0.6844(10) 0.4877(4) 0.3069(4) 0.0572(15) Uani 1 1 d D U . . .
C37 C 0.6302(8) 0.4556(4) 0.3541(4) 0.0614(15) Uani 1 1 d D U . . .
C38 C 0.5667(8) 0.4894(4) 0.3972(6) 0.0644(15) Uani 1 1 d D U . . .
C39 C 0.5786(9) 0.5560(4) 0.3955(5) 0.0634(15) Uani 1 1 d D U . . .
C40 C 0.4833(7) 0.5929(4) 0.4065(5) 0.0641(15) Uani 1 1 d D U . . .
C43 C 0.2638(9) 0.6531(5) 0.3557(5) 0.0634(15) Uani 1 1 d D U . . .
C44 C 0.1496(8) 0.6587(5) 0.3130(4) 0.0636(15) Uani 1 1 d D U . . .
C45 C 0.0773(8) 0.6083(4) 0.3237(4) 0.0662(15) Uani 1 1 d D U . . .
C46 C -0.0099(12) 0.5823(4) 0.2698(4) 0.0613(15) Uani 1 1 d D U . . .
C47 C -0.0173(10) 0.6080(4) 0.2049(4) 0.0625(15) Uani 1 1 d D U . . .
C48 C -0.0371(10) 0.5724(3) 0.1483(4) 0.0647(15) Uani 1 1 d D U . . .
C49 C -0.0454(10) 0.5107(3) 0.1530(4) 0.0689(15) Uani 1 1 d D U . . .
C50 C 0.0027(9) 0.4718(3) 0.1128(4) 0.0742(15) Uani 1 1 d D U . . .
C51 C 0.0759(8) 0.4967(3) 0.0673(6) 0.0692(15) Uani 1 1 d D U . . .
C52 C 0.1734(7) 0.4573(4) 0.0547(6) 0.0659(15) Uani 1 1 d D U . . .
C53 C 0.1860(7) 0.3983(4) 0.0925(5) 0.0686(15) Uani 1 1 d D U . . .
C54 C 0.2989(6) 0.3727(5) 0.1171(4) 0.0659(15) Uani 1 1 d D U . . .
C55 C 0.4002(6) 0.3980(4) 0.1019(5) 0.0605(15) Uani 1 1 d D U . . .
C56 C 0.5095(7) 0.3962(4) 0.1449(4) 0.0571(15) Uani 1 1 d D U . . .
C57 C 0.5168(9) 0.3711(6) 0.2094(4) 0.0587(15) Uani 1 1 d D U . . .
C58 C 0.6044(9) 0.3977(4) 0.2611(4) 0.0588(15) Uani 1 1 d D U . . .
C59 C 0.5839(9) 0.4003(4) 0.3259(4) 0.0602(15) Uani 1 1 d D U . . .
C60 C 0.4816(8) 0.3751(5) 0.3403(4) 0.0638(15) Uani 1 1 d D U . . .
C61 C 0.4209(7) 0.4024(4) 0.3861(4) 0.0646(15) Uani 1 1 d D U . . .
C62 C 0.4581(7) 0.4627(4) 0.4137(6) 0.0654(15) Uani 1 1 d D U . . .
C64 C 0.2318(7) 0.4803(4) 0.4070(6) 0.0699(15) Uani 1 1 d D U . . .
C63 C 0.3606(7) 0.5023(4) 0.4277(7) 0.0680(15) Uani 1 1 d D U . . .
C41 C 0.3743(7) 0.5695(4) 0.4232(8) 0.0680(15) Uani 1 1 d D U . . .
C42 C 0.2603(7) 0.6029(4) 0.3983(5) 0.0654(15) Uani 1 1 d D U . . .
C66 C 0.1412(8) 0.5778(3) 0.3796(5) 0.0713(15) Uani 1 1 d D U . . .
C65 C 0.1286(8) 0.5172(3) 0.3827(5) 0.0696(15) Uani 1 1 d D U . . .
C67 C 0.0481(9) 0.4864(4) 0.3323(5) 0.0642(15) Uani 1 1 d D U . . .
C68 C -0.0253(13) 0.5153(4) 0.2728(4) 0.0622(15) Uani 1 1 d D U . . .
C69 C -0.0440(11) 0.4819(4) 0.2121(4) 0.0672(15) Uani 1 1 d D U . . .
C70 C 0.0030(13) 0.4242(5) 0.2098(5) 0.0708(15) Uani 1 1 d D U . . .
C71 C 0.0210(9) 0.4171(4) 0.1460(5) 0.0765(15) Uani 1 1 d D U . . .
C72 C 0.1141(7) 0.3825(5) 0.1375(5) 0.0741(15) Uani 1 1 d D U . . .
C73 C 0.1814(9) 0.3517(6) 0.1913(5) 0.0709(15) Uani 1 1 d D U . . .
C74 C 0.2983(8) 0.3445(6) 0.1773(5) 0.0669(15) Uani 1 1 d D U . . .
C75 C 0.4088(11) 0.3442(7) 0.2257(6) 0.0638(15) Uani 1 1 d D U . . .
C76 C 0.3966(8) 0.3448(5) 0.2944(5) 0.0652(15) Uani 1 1 d D U . . .
C77 C 0.2830(9) 0.3518(6) 0.3112(5) 0.0661(15) Uani 1 1 d D U . . .
C78 C 0.2989(9) 0.3868(6) 0.3685(5) 0.0677(15) Uani 1 1 d D U . . .
C79 C 0.2082(10) 0.4235(4) 0.3749(6) 0.0673(15) Uani 1 1 d D U . . .
C80 C 0.0957(10) 0.4269(5) 0.3302(6) 0.0664(15) Uani 1 1 d D U . . .
C81 C 0.0733(17) 0.3939(9) 0.2697(10) 0.0682(15) Uani 1 1 d . U . . .
C82 C 0.1718(17) 0.3538(8) 0.2595(10) 0.0693(15) Uani 1 1 d . U . . .
C83 C 0.5761(12) 0.6982(6) 0.1116(6) 0.0387(12) Uani 1 1 d . U . . .
C84 C 0.6128(12) 0.6918(6) 0.0439(6) 0.0388(14) Uani 1 1 d . U . . .
H84 H 0.581881 0.652069 0.023712 0.047 Uiso 1 1 calc R . . . .
C85 C 0.7522(12) 0.6927(5) 0.0531(6) 0.0370(16) Uani 1 1 d . U . . .
H85A H 0.786296 0.657762 0.080802 0.044 Uiso 1 1 calc R . . . .
H85B H 0.775951 0.688261 0.010232 0.044 Uiso 1 1 calc R . . . .
C86 C 0.8014(13) 0.7507(6) 0.0842(7) 0.0415(14) Uani 1 1 d . U . . .
H86 H 0.891277 0.750851 0.089756 0.050 Uiso 1 1 calc R . . . .
C87 C 0.7651(13) 0.7581(6) 0.1512(7) 0.0421(16) Uani 1 1 d . U . . .
H87A H 0.798420 0.723701 0.179908 0.051 Uiso 1 1 calc R . . . .
H87B H 0.799322 0.796528 0.171876 0.051 Uiso 1 1 calc R . . . .
C88 C 0.6295(13) 0.7592(6) 0.1434(7) 0.0430(14) Uani 1 1 d . U . . .
H88 H 0.606729 0.764453 0.186899 0.052 Uiso 1 1 calc R . . . .
C89 C 0.5755(13) 0.8116(6) 0.0973(7) 0.0433(16) Uani 1 1 d . U . . .
H89A H 0.486477 0.811195 0.091840 0.052 Uiso 1 1 calc R . . . .
H89B H 0.605143 0.851309 0.116825 0.052 Uiso 1 1 calc R . . . .
C90 C 0.6111(13) 0.8045(6) 0.0307(7) 0.0412(14) Uani 1 1 d . U . . .
H90 H 0.576352 0.839077 0.001743 0.049 Uiso 1 1 calc R . . . .
C91 C 0.5617(13) 0.7429(6) -0.0008(6) 0.0392(16) Uani 1 1 d . U . . .
H91A H 0.472527 0.742505 -0.007687 0.047 Uiso 1 1 calc R . . . .
H91B H 0.585383 0.737930 -0.043641 0.047 Uiso 1 1 calc R . . . .
C92 C 0.7469(12) 0.8052(6) 0.0390(6) 0.0396(16) Uani 1 1 d . U . . .
H92A H 0.779169 0.844379 0.058657 0.047 Uiso 1 1 calc R . . . .
H92B H 0.770147 0.801172 -0.004089 0.047 Uiso 1 1 calc R . . . .
S1S S 0.0020(3) 0.72540(18) -0.02855(19) 0.0550(10) Uani 1 1 d . . . . .
S2S S 0.2271(4) 0.80757(18) -0.00276(19) 0.0547(10) Uani 1 1 d . . . . .
C1S C 0.1134(13) 0.7675(6) -0.0144(6) 0.044(3) 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
U1 C1 2.557(14) . ?
U1 C2 2.544(14) . ?
U1 C3 2.554(14) . ?
U1 C4 2.723(15) . ?
U1 C5 2.702(12) . ?
U1 C6 2.483(12) . ?
U1 C9 2.922(10) . ?
U1 C10 2.512(11) . ?
U1 C11 2.716(12) . ?
U1 C12 2.728(14) . ?
U1 C13 2.550(14) . ?
U1 C14 2.935(13) . ?
C1 C6 1.472(18) . ?
C1 C10 1.454(16) . ?
C1 C83 1.49(2) . ?
C2 C3 1.46(2) . ?
C2 C13 1.456(19) . ?
C2 C83 1.502(18) . ?
C3 C4 1.38(2) . ?
C3 C15 1.52(2) . ?
C4 C5 1.402(19) . ?
C4 C18 1.481(19) . ?
C5 C6 1.456(11) . ?
C5 C21 1.418(12) . ?
C6 C7 1.424(11) . ?
C7 C8 1.375(18) . ?
C7 C22 1.420(11) . ?
C8 C9 1.45(2) . ?
C8 C25 1.45(2) . ?
C9 C10 1.426(11) . ?
C9 C28 1.426(11) . ?
C10 C11 1.434(11) . ?
C11 C12 1.520(17) . ?
C11 C29 1.444(10) . ?
C12 C13 1.443(19) . ?
C12 C32 1.444(17) . ?
C13 C14 1.446(17) . ?
C14 C15 1.391(19) . ?
C14 C34 1.427(11) . ?
C15 C16 1.40(2) . ?
C16 C17 1.45(2) . ?
C16 C36 1.368(19) . ?
C17 C18 1.422(12) . ?
C17 C39 1.419(12) . ?
C18 C19 1.427(12) . ?
C19 C20 1.39(2) . ?
C19 C40 1.428(11) . ?
C20 C21 1.46(2) . ?
C20 C43 1.36(2) . ?
C21 C22 1.425(10) . ?
C22 C23 1.444(11) . ?
C23 C24 1.418(11) . ?
C23 C44 1.408(11) . ?
C24 C25 1.415(11) . ?
C24 C47 1.380(11) . ?
C25 C26 1.389(11) . ?
C26 C27 1.439(10) . ?
C26 C48 1.406(10) . ?
C27 C28 1.440(10) . ?
C27 C51 1.454(10) . ?
C28 C29 1.429(10) . ?
C29 C30 1.434(10) . ?
C30 C31 1.447(10) . ?
C30 C52 1.445(10) . ?
C31 C32 1.425(10) . ?
C31 C55 1.401(10) . ?
C32 C33 1.396(11) . ?
C33 C34 1.403(11) . ?
C33 C56 1.411(10) . ?
C34 C35 1.420(10) . ?
C35 C36 1.422(11) . ?
C35 C58 1.406(11) . ?
C36 C37 1.443(11) . ?
C37 C38 1.458(10) . ?
C37 C59 1.403(10) . ?
C38 C39 1.464(10) . ?
C38 C62 1.460(10) . ?
C39 C40 1.402(11) . ?
C40 C41 1.439(11) . ?
C43 C44 1.424(11) . ?
C43 C42 1.420(11) . ?
C44 C45 1.416(11) . ?
C45 C46 1.461(10) . ?
C45 C66 1.417(10) . ?
C46 C47 1.457(10) . ?
C46 C68 1.478(10) . ?
C47 C48 1.398(10) . ?
C48 C49 1.359(8) . ?
C49 C50 1.380(10) . ?
C49 C69 1.385(10) . ?
C50 C51 1.483(10) . ?
C50 C71 1.377(10) . ?
C51 C52 1.464(10) . ?
C52 C53 1.506(10) . ?
C53 C54 1.397(9) . ?
C53 C72 1.401(11) . ?
C54 C55 1.364(8) . ?
C54 C74 1.402(10) . ?
C55 C56 1.380(9) . ?
C56 C57 1.443(11) . ?
C57 C58 1.438(11) . ?
C57 C75 1.454(12) . ?
C58 C59 1.421(10) . ?
C59 C60 1.367(14) . ?
C60 C61 1.414(11) . ?
C60 C76 1.387(11) . ?
C61 C62 1.469(10) . ?
C61 C78 1.399(11) . ?
C62 C63 1.476(10) . ?
C64 C63 1.514(10) . ?
C64 C65 1.429(10) . ?
C64 C79 1.412(11) . ?
C63 C41 1.484(10) . ?
C41 C42 1.485(10) . ?
C42 C66 1.437(10) . ?
C66 C65 1.336(8) . ?
C65 C67 1.420(10) . ?
C67 C68 1.495(10) . ?
C67 C80 1.414(11) . ?
C68 C69 1.443(10) . ?
C69 C70 1.375(11) . ?
C70 C71 1.397(11) . ?
C70 C81 1.50(2) . ?
C71 C72 1.337(8) . ?
C72 C73 1.401(11) . ?
C73 C74 1.417(12) . ?
C73 C82 1.45(2) . ?
C74 C75 1.446(15) . ?
C75 C76 1.469(17) . ?
C76 C77 1.405(12) . ?
C77 C78 1.405(12) . ?
C77 C82 1.49(2) . ?
C78 C79 1.329(15) . ?
C79 C80 1.426(12) . ?
C80 C81 1.44(2) . ?
C81 C82 1.47(3) . ?
C83 C84 1.558(19) . ?
C83 C88 1.560(18) . ?
C84 C85 1.549(18) . ?
C84 C91 1.499(17) . ?
C85 C86 1.485(17) . ?
C86 C87 1.54(2) . ?
C86 C92 1.570(17) . ?
C87 C88 1.51(2) . ?
C88 C89 1.545(18) . ?
C89 C90 1.53(2) . ?
C90 C91 1.555(18) . ?
C90 C92 1.511(19) . ?
S1S C1S 1.542(16) . ?
S2S C1S 1.536(16) . ?

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
C1 U1 C4 74.8(5) . . ?
C1 U1 C5 60.5(4) . . ?
C1 U1 C9 52.0(4) . . ?
C1 U1 C11 59.7(4) . . ?
C1 U1 C12 75.0(4) . . ?
C1 U1 C14 95.8(4) . . ?
C2 U1 C1 47.9(4) . . ?
C2 U1 C3 33.4(5) . . ?
C2 U1 C4 57.9(5) . . ?
C2 U1 C5 69.9(4) . . ?
C2 U1 C9 96.1(4) . . ?
C2 U1 C11 72.7(4) . . ?
C2 U1 C12 59.8(4) . . ?
C2 U1 C13 33.2(4) . . ?
C2 U1 C14 50.1(4) . . ?
C3 U1 C1 70.6(5) . . ?
C3 U1 C4 30.1(5) . . ?
C3 U1 C5 54.8(4) . . ?
C3 U1 C9 122.6(4) . . ?
C3 U1 C11 105.8(4) . . ?
C3 U1 C12 86.5(5) . . ?
C3 U1 C14 51.1(4) . . ?
C4 U1 C9 118.6(4) . . ?
C4 U1 C12 115.9(5) . . ?
C4 U1 C14 78.5(4) . . ?
C5 U1 C4 30.0(4) . . ?
C5 U1 C9 91.5(3) . . ?
C5 U1 C11 120.1(3) . . ?
C5 U1 C12 127.6(4) . . ?
C5 U1 C14 105.9(3) . . ?
C6 U1 C1 33.9(4) . . ?
C6 U1 C2 67.5(4) . . ?
C6 U1 C3 71.7(4) . . ?
C6 U1 C4 58.0(4) . . ?
C6 U1 C5 32.3(3) . . ?
C6 U1 C9 60.7(3) . . ?
C6 U1 C10 59.3(3) . . ?
C6 U1 C11 90.3(3) . . ?
C6 U1 C12 108.9(4) . . ?
C6 U1 C13 97.9(4) . . ?
C6 U1 C14 116.6(3) . . ?
C9 U1 C14 129.0(3) . . ?
C10 U1 C1 33.3(4) . . ?
C10 U1 C2 68.5(4) . . ?
C10 U1 C3 99.2(4) . . ?
C10 U1 C4 108.1(4) . . ?
C10 U1 C5 90.7(3) . . ?
C10 U1 C9 29.2(3) . . ?
C10 U1 C11 31.5(3) . . ?
C10 U1 C12 59.1(4) . . ?
C10 U1 C13 72.3(4) . . ?
C10 U1 C14 101.6(3) . . ?
C11 U1 C4 128.0(4) . . ?
C11 U1 C9 48.5(3) . . ?
C11 U1 C12 32.4(3) . . ?
C11 U1 C14 82.3(3) . . ?
C12 U1 C9 80.8(4) . . ?
C12 U1 C14 50.4(4) . . ?
C13 U1 C1 69.6(5) . . ?
C13 U1 C3 55.1(5) . . ?
C13 U1 C4 84.9(5) . . ?
C13 U1 C5 102.7(4) . . ?
C13 U1 C9 100.6(4) . . ?
C13 U1 C11 57.7(4) . . ?
C13 U1 C12 31.5(4) . . ?
C13 U1 C14 29.5(4) . . ?
C6 C1 U1 70.3(7) . . ?
C6 C1 C83 119.6(11) . . ?
C10 C1 U1 71.6(7) . . ?
C10 C1 C6 115.4(12) . . ?
C10 C1 C83 122.4(12) . . ?
C83 C1 U1 112.2(9) . . ?
C3 C2 U1 73.7(8) . . ?
C3 C2 C83 127.2(12) . . ?
C13 C2 U1 73.6(8) . . ?
C13 C2 C3 107.8(12) . . ?
C13 C2 C83 124.5(12) . . ?
C83 C2 U1 112.3(9) . . ?
C2 C3 U1 72.9(8) . . ?
C2 C3 C15 102.6(12) . . ?
C4 C3 U1 81.8(9) . . ?
C4 C3 C2 127.8(14) . . ?
C4 C3 C15 122.1(14) . . ?
C15 C3 U1 89.0(8) . . ?
C3 C4 U1 68.2(8) . . ?
C3 C4 C5 121.2(13) . . ?
C3 C4 C18 113.0(13) . . ?
C5 C4 U1 74.2(8) . . ?
C5 C4 C18 118.9(13) . . ?
C18 C4 U1 104.0(8) . . ?
C4 C5 U1 75.9(8) . . ?
C4 C5 C6 124.8(10) . . ?
C4 C5 C21 116.6(11) . . ?
C6 C5 U1 65.6(6) . . ?
C21 C5 U1 99.3(8) . . ?
C21 C5 C6 107.6(6) . . ?
C1 C6 U1 75.8(7) . . ?
C5 C6 U1 82.2(6) . . ?
C5 C6 C1 129.8(9) . . ?
C7 C6 U1 94.0(7) . . ?
C7 C6 C1 119.0(9) . . ?
C7 C6 C5 106.9(6) . . ?
C6 C7 U1 57.2(6) . . ?
C8 C7 U1 88.9(9) . . ?
C8 C7 C6 123.2(11) . . ?
C8 C7 C22 120.0(11) . . ?
C22 C7 U1 96.4(7) . . ?
C22 C7 C6 108.9(6) . . ?
C7 C8 C9 114.5(13) . . ?
C7 C8 C25 118.9(13) . . ?
C9 C8 C25 117.8(12) . . ?
C8 C9 U1 88.7(8) . . ?
C10 C9 U1 59.2(5) . . ?
C10 C9 C8 126.2(10) . . ?
C10 C9 C28 108.3(6) . . ?
C28 C9 U1 97.1(6) . . ?
C28 C9 C8 118.3(10) . . ?
C1 C10 U1 75.1(7) . . ?
C9 C10 U1 91.6(6) . . ?
C9 C10 C1 114.8(9) . . ?
C9 C10 C11 108.5(6) . . ?
C11 C10 U1 82.1(6) . . ?
C11 C10 C1 130.9(9) . . ?
C10 C11 U1 66.4(6) . . ?
C10 C11 C12 122.7(9) . . ?
C10 C11 C29 106.7(6) . . ?
C12 C11 U1 74.3(7) . . ?
C29 C11 U1 99.5(7) . . ?
C29 C11 C12 119.7(9) . . ?
C11 C12 U1 73.3(7) . . ?
C13 C12 U1 67.4(8) . . ?
C13 C12 C11 118.5(12) . . ?
C13 C12 C32 121.6(12) . . ?
C32 C12 U1 104.7(8) . . ?
C32 C12 C11 112.9(10) . . ?
C2 C13 U1 73.1(8) . . ?
C12 C13 U1 81.1(8) . . ?
C12 C13 C2 130.4(13) . . ?
C12 C13 C14 113.8(11) . . ?
C14 C13 U1 90.2(8) . . ?
C14 C13 C2 108.0(11) . . ?
C13 C14 U1 60.3(7) . . ?
C15 C14 U1 76.9(8) . . ?
C15 C14 C13 107.6(11) . . ?
C15 C14 C34 121.5(11) . . ?
C34 C14 U1 106.5(8) . . ?
C34 C14 C13 124.9(10) . . ?
C3 C15 U1 60.0(7) . . ?
C14 C15 U1 75.7(8) . . ?
C14 C15 C3 110.4(12) . . ?
C14 C15 C16 120.5(14) . . ?
C16 C15 U1 108.1(10) . . ?
C16 C15 C3 122.7(15) . . ?
C15 C16 C17 114.5(14) . . ?
C36 C16 C15 119.5(14) . . ?
C36 C16 C17 117.8(14) . . ?
C18 C17 C16 121.7(10) . . ?
C39 C17 C16 121.1(10) . . ?
C39 C17 C18 108.1(7) . . ?
C17 C18 C4 124.5(10) . . ?
C17 C18 C19 107.8(7) . . ?
C19 C18 C4 120.5(10) . . ?
C18 C19 C40 107.3(6) . . ?
C20 C19 C18 122.5(11) . . ?
C20 C19 C40 121.3(11) . . ?
C19 C20 C21 113.9(14) . . ?
C43 C20 C19 120.4(14) . . ?
C43 C20 C21 117.9(13) . . ?
C5 C21 C20 127.3(11) . . ?
C5 C21 C22 108.6(6) . . ?
C22 C21 C20 118.6(11) . . ?
C7 C22 C21 107.9(6) . . ?
C7 C22 C23 122.8(8) . . ?
C21 C22 C23 122.7(8) . . ?
C24 C23 C22 115.9(8) . . ?
C44 C23 C22 115.9(8) . . ?
C44 C23 C24 122.1(9) . . ?
C25 C24 C23 121.4(8) . . ?
C47 C24 C23 120.6(8) . . ?
C47 C24 C25 107.7(6) . . ?
C24 C25 C8 120.5(10) . . ?
C26 C25 C8 123.4(10) . . ?
C26 C25 C24 108.1(7) . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 C48 107.7(6) . . ?
C48 C26 C27 121.2(7) . . ?
C26 C27 C28 118.1(7) . . ?
C26 C27 C51 117.6(8) . . ?
C28 C27 C51 117.9(7) . . ?
C9 C28 C27 122.7(8) . . ?
C9 C28 C29 107.6(6) . . ?
C29 C28 C27 122.7(7) . . ?
C28 C29 C11 108.6(6) . . ?
C28 C29 C30 119.7(8) . . ?
C30 C29 C11 124.4(7) . . ?
C29 C30 C31 115.9(7) . . ?
C29 C30 C52 119.3(7) . . ?
C52 C30 C31 117.8(7) . . ?
C32 C31 C30 120.6(7) . . ?
C55 C31 C30 122.2(7) . . ?
C55 C31 C32 107.4(6) . . ?
C31 C32 C12 126.0(9) . . ?
C33 C32 C12 120.1(9) . . ?
C33 C32 C31 107.1(6) . . ?
C32 C33 C34 121.6(8) . . ?
C32 C33 C56 108.7(6) . . ?
C34 C33 C56 120.7(8) . . ?
C33 C34 C14 117.2(8) . . ?
C33 C34 C35 119.2(8) . . ?
C35 C34 C14 116.6(8) . . ?
C34 C35 C36 120.6(8) . . ?
C58 C35 C34 121.0(8) . . ?
C58 C35 C36 108.6(6) . . ?
C16 C36 C35 121.0(10) . . ?
C16 C36 C37 123.4(11) . . ?
C35 C36 C37 107.0(6) . . ?
C36 C37 C38 120.2(8) . . ?
C59 C37 C36 107.8(6) . . ?
C59 C37 C38 120.6(7) . . ?
C37 C38 C39 115.5(8) . . ?
C37 C38 C62 118.7(7) . . ?
C62 C38 C39 119.4(7) . . ?
C17 C39 C38 121.5(8) . . ?
C40 C39 C17 108.3(6) . . ?
C40 C39 C38 119.5(8) . . ?
C19 C40 C41 119.5(8) . . ?
C39 C40 C19 108.6(6) . . ?
C39 C40 C41 123.8(8) . . ?
C20 C43 C44 123.5(11) . . ?
C20 C43 C42 122.6(11) . . ?
C42 C43 C44 109.0(6) . . ?
C23 C44 C43 120.9(9) . . ?
C23 C44 C45 118.5(8) . . ?
C45 C44 C43 108.4(6) . . ?
C44 C45 C46 120.4(8) . . ?
C44 C45 C66 106.3(6) . . ?
C66 C45 C46 127.6(7) . . ?
C45 C46 C68 114.9(7) . . ?
C47 C46 C45 118.4(8) . . ?
C47 C46 C68 115.9(7) . . ?
C24 C47 C46 119.8(8) . . ?
C24 C47 C48 108.6(6) . . ?
C48 C47 C46 122.9(7) . . ?
C47 C48 C26 107.9(6) . . ?
C49 C48 C26 121.1(8) . . ?
C49 C48 C47 119.7(7) . . ?
C48 C49 C50 121.9(8) . . ?
C48 C49 C69 121.8(7) . . ?
C50 C49 C69 109.1(6) . . ?
C49 C50 C51 120.0(7) . . ?
C71 C50 C49 105.6(6) . . ?
C71 C50 C51 126.5(8) . . ?
C27 C51 C50 117.9(7) . . ?
C27 C51 C52 119.6(7) . . ?
C52 C51 C50 115.6(7) . . ?
C30 C52 C51 120.6(7) . . ?
C30 C52 C53 116.6(7) . . ?
C51 C52 C53 114.1(7) . . ?
C54 C53 C52 121.5(7) . . ?
C54 C53 C72 105.1(6) . . ?
C72 C53 C52 123.9(8) . . ?
C53 C54 C74 110.1(6) . . ?
C55 C54 C53 120.0(7) . . ?
C55 C54 C74 122.7(7) . . ?
C54 C55 C31 121.6(7) . . ?
C54 C55 C56 121.4(7) . . ?
C56 C55 C31 109.2(6) . . ?
C33 C56 C57 121.0(8) . . ?
C55 C56 C33 107.7(6) . . ?
C55 C56 C57 120.1(8) . . ?
C56 C57 C75 118.4(8) . . ?
C58 C57 C56 117.0(8) . . ?
C58 C57 C75 118.3(8) . . ?
C35 C58 C57 120.6(8) . . ?
C35 C58 C59 107.9(6) . . ?
C59 C58 C57 121.1(8) . . ?
C37 C59 C58 108.6(6) . . ?
C60 C59 C37 121.3(8) . . ?
C60 C59 C58 119.8(7) . . ?
C59 C60 C61 121.4(8) . . ?
C59 C60 C76 122.8(8) . . ?
C76 C60 C61 108.0(6) . . ?
C60 C61 C62 120.5(7) . . ?
C78 C61 C60 107.6(6) . . ?
C78 C61 C62 120.9(8) . . ?
C38 C62 C61 117.1(7) . . ?
C38 C62 C63 120.4(7) . . ?
C61 C62 C63 116.0(7) . . ?
C65 C64 C63 126.5(7) . . ?
C79 C64 C63 119.8(8) . . ?
C79 C64 C65 105.3(6) . . ?
C62 C63 C64 118.0(7) . . ?
C62 C63 C41 118.5(7) . . ?
C41 C63 C64 113.8(7) . . ?
C40 C41 C63 118.3(8) . . ?
C40 C41 C42 117.7(8) . . ?
C63 C41 C42 114.6(7) . . ?
C43 C42 C41 118.2(8) . . ?
C43 C42 C66 105.4(6) . . ?
C66 C42 C41 127.6(7) . . ?
C45 C66 C42 110.0(6) . . ?
C65 C66 C45 117.8(8) . . ?
C65 C66 C42 118.0(7) . . ?
C66 C65 C64 119.4(7) . . ?
C66 C65 C67 119.6(8) . . ?
C67 C65 C64 110.9(6) . . ?
C65 C67 C68 126.0(7) . . ?
C80 C67 C65 105.5(6) . . ?
C80 C67 C68 121.1(8) . . ?
C46 C68 C67 113.8(7) . . ?
C69 C68 C46 117.6(7) . . ?
C69 C68 C67 118.7(8) . . ?
C49 C69 C68 122.0(7) . . ?
C70 C69 C49 108.7(6) . . ?
C70 C69 C68 120.4(8) . . ?
C69 C70 C71 105.5(6) . . ?
C69 C70 C81 121.4(11) . . ?
C71 C70 C81 126.6(12) . . ?
C50 C71 C70 110.4(6) . . ?
C72 C71 C50 118.1(9) . . ?
C72 C71 C70 117.1(9) . . ?
C53 C72 C73 111.3(6) . . ?
C71 C72 C53 121.5(9) . . ?
C71 C72 C73 119.0(9) . . ?
C72 C73 C74 105.6(6) . . ?
C72 C73 C82 129.8(12) . . ?
C74 C73 C82 117.3(11) . . ?
C54 C74 C73 107.7(6) . . ?
C54 C74 C75 118.4(9) . . ?
C73 C74 C75 124.7(10) . . ?
C57 C75 C76 117.9(9) . . ?
C74 C75 C57 118.9(10) . . ?
C74 C75 C76 116.8(10) . . ?
C60 C76 C75 119.8(9) . . ?
C60 C76 C77 108.5(7) . . ?
C77 C76 C75 120.7(9) . . ?
C76 C77 C82 120.4(11) . . ?
C78 C77 C76 107.6(7) . . ?
C78 C77 C82 123.5(12) . . ?
C61 C78 C77 108.2(7) . . ?
C79 C78 C61 124.5(10) . . ?
C79 C78 C77 116.3(9) . . ?
C64 C79 C80 109.1(7) . . ?
C78 C79 C64 120.1(9) . . ?
C78 C79 C80 124.9(10) . . ?
C67 C80 C79 108.9(7) . . ?
C67 C80 C81 119.2(12) . . ?
C79 C80 C81 122.2(12) . . ?
C80 C81 C70 119.1(15) . . ?
C80 C81 C82 114.9(16) . . ?
C82 C81 C70 115.9(16) . . ?
C73 C82 C77 119.8(15) . . ?
C73 C82 C81 111.5(15) . . ?
C81 C82 C77 118.0(16) . . ?
C1 C83 C2 87.7(10) . . ?
C1 C83 C84 116.8(11) . . ?
C1 C83 C88 115.8(12) . . ?
C2 C83 C84 113.5(11) . . ?
C2 C83 C88 113.8(11) . . ?
C84 C83 C88 108.3(11) . . ?
C85 C84 C83 109.3(10) . . ?
C91 C84 C83 111.2(11) . . ?
C91 C84 C85 109.2(11) . . ?
C86 C85 C84 110.5(11) . . ?
C85 C86 C87 110.1(11) . . ?
C85 C86 C92 108.5(10) . . ?
C87 C86 C92 109.0(11) . . ?
C88 C87 C86 110.3(11) . . ?
C87 C88 C83 109.5(12) . . ?
C87 C88 C89 110.4(11) . . ?
C89 C88 C83 107.3(11) . . ?
C90 C89 C88 110.4(12) . . ?
C89 C90 C91 109.7(11) . . ?
C92 C90 C89 109.7(11) . . ?
C92 C90 C91 109.2(11) . . ?
C84 C91 C90 108.7(10) . . ?
C90 C92 C86 109.4(11) . . ?
S2S C1S S1S 177.1(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
