#------------------------------------------------------------------------------
#$Date: 2025-08-05 22:37:49 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301476 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134634
loop_
_publ_author_name
'Queen, Joshua D.'
'Ma, Eric'
'Rajabi, Ahmadreza'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Four-electron oxidation and one-electron reduction of the
 bis(terphenylthiolate) U(II) complex, U(SAriPr6)₂
 [AriPr6 =
 C₆H₃-2,6-(C₆H₂-2,4,6-ⁱPr₃)₂].
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10319
_journal_page_last               10322
_journal_paper_doi               10.1039/d5cc02284c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C72 H98 S2 U'
_chemical_formula_sum            'C72 H98 S2 U'
_chemical_formula_weight         1265.65
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-12-29 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.762(11)
_cell_angle_beta                 84.587(10)
_cell_angle_gamma                85.962(10)
_cell_formula_units_Z            2
_cell_length_a                   9.864(9)
_cell_length_b                   17.520(16)
_cell_length_c                   20.169(18)
_cell_measurement_reflns_used    2824
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.23
_cell_volume                     3460(5)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1654
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.284
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.043
_refine_diff_density_max         6.087
_refine_diff_density_min         -4.216
_refine_diff_density_rms         0.296
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13893
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.1066
_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)+(0.1360P)²+21.9318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2594
_refine_ls_wR_factor_ref         0.2753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10620
_reflns_number_total             13893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02284c2.cif
_cod_data_source_block           jdq35twin_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134632--7134635.cif.
;
_cod_database_code               7134634
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.902
_exptl_absorpt_special_details
; 
13125 Corrected reflections written to file twin4.hkl 
Reflections merged according to point-group -1 
Minimum and maximum apparent transmission:  0.448395  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
  
HKLF 5 dataset constructed from all observations involving domain 1 
25702 Corrected reflections written to file twin5.hkl 
Reflections merged according to point-group -1 
Single reflections that also occur in composites omitted 
Minimum and maximum apparent transmission:  0.447347  0.745316 
Additional spherical absorption correction applied with mu*r =  0.2000 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.97745(6) 0.74528(3) 0.64199(2) 0.0216(2) Uani 1 1 d . . . . .
S1 S 0.8552(4) 0.8773(2) 0.6991(2) 0.0274(8) Uani 1 1 d . . . . .
S2 S 1.0710(4) 0.6062(2) 0.6958(2) 0.0272(8) Uani 1 1 d . . . . .
C1 C 0.9685(8) 0.9517(5) 0.6983(5) 0.026(3) Uani 1 1 d G U . . .
C2 C 1.0956(9) 0.9436(4) 0.6622(5) 0.025(3) Uani 1 1 d G U . . .
C3 C 1.1862(8) 1.0009(5) 0.6624(5) 0.025(3) Uani 1 1 d G U . . .
H3 H 1.2730 0.9954 0.6377 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1497(9) 1.0662(5) 0.6987(5) 0.030(3) Uani 1 1 d G U . . .
H4 H 1.2116 1.1053 0.6988 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0226(10) 1.0742(4) 0.7348(5) 0.032(3) Uani 1 1 d G U . . .
H5 H 0.9977 1.1189 0.7596 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9320(8) 1.0170(5) 0.7346(5) 0.029(3) Uani 1 1 d G U . . .
C7 C 1.1432(16) 0.8633(8) 0.6371(8) 0.024(3) Uani 1 1 d . U . . .
C8 C 1.1922(16) 0.8059(8) 0.6819(6) 0.027(3) Uani 1 1 d D U . . .
C9 C 1.2606(15) 0.7387(8) 0.6547(7) 0.022(3) Uani 1 1 d . U . . .
H9 H 1.3019 0.6988 0.6849 0.026 Uiso 1 1 calc R U . . .
C10 C 1.2514(16) 0.7227(7) 0.5880(7) 0.023(3) Uani 1 1 d D U . . .
C11 C 1.1678(19) 0.7738(9) 0.5475(7) 0.031(3) Uani 1 1 d . U . . .
H11 H 1.1566 0.7611 0.5005 0.037 Uiso 1 1 calc R U . . .
C12 C 1.1418(16) 0.8503(8) 0.5685(7) 0.026(3) Uani 1 1 d D U . . .
C13 C 1.2022(17) 0.8247(9) 0.7553(6) 0.031(4) Uani 1 1 d D . . . .
H13 H 1.1354 0.8689 0.7666 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1699(19) 0.7590(9) 0.8043(8) 0.037(4) Uani 1 1 d . . . . .
H14A H 1.1741 0.7757 0.8499 0.055 Uiso 1 1 calc R U . . .
H14B H 1.2367 0.7157 0.7955 0.055 Uiso 1 1 calc R U . . .
H14C H 1.0781 0.7433 0.7993 0.055 Uiso 1 1 calc R U . . .
C15 C 1.3477(16) 0.8496(10) 0.7639(8) 0.031(4) Uani 1 1 d . . . . .
H15A H 1.3652 0.8954 0.7358 0.047 Uiso 1 1 calc R U . . .
H15B H 1.4155 0.8081 0.7507 0.047 Uiso 1 1 calc R U . . .
H15C H 1.3539 0.8610 0.8107 0.047 Uiso 1 1 calc R U . . .
C16 C 1.3142(16) 0.6465(7) 0.5586(6) 0.025(3) Uani 1 1 d D . . . .
H16 H 1.2361 0.6149 0.5523 0.030 Uiso 1 1 calc R U . . .
C17 C 1.4079(18) 0.5983(9) 0.6033(8) 0.030(4) Uani 1 1 d . . . . .
H17A H 1.4885 0.6261 0.6090 0.046 Uiso 1 1 calc R U . . .
H17B H 1.4365 0.5495 0.5824 0.046 Uiso 1 1 calc R U . . .
H17C H 1.3583 0.5885 0.6469 0.046 Uiso 1 1 calc R U . . .
C18 C 1.3907(18) 0.6588(9) 0.4892(7) 0.035(4) Uani 1 1 d D . . . .
H18A H 1.4146 0.6092 0.4690 0.052 Uiso 1 1 calc R U . . .
H18B H 1.4740 0.6848 0.4936 0.052 Uiso 1 1 calc R U . . .
H18C H 1.3319 0.6904 0.4609 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0916(15) 0.9124(7) 0.5187(6) 0.026(3) Uani 1 1 d D . . . .
H19 H 1.0287 0.9504 0.5442 0.031 Uiso 1 1 calc R U . . .
C20 C 1.0123(16) 0.8805(9) 0.4646(7) 0.028(3) Uani 1 1 d D . . . .
H20A H 1.0756 0.8499 0.4341 0.041 Uiso 1 1 calc R U . . .
H20B H 0.9689 0.9230 0.4396 0.041 Uiso 1 1 calc R U . . .
H20C H 0.9421 0.8482 0.4857 0.041 Uiso 1 1 calc R U . . .
C21 C 1.2165(16) 0.9533(9) 0.4897(7) 0.025(3) Uani 1 1 d . . . . .
H21A H 1.2549 0.9788 0.5253 0.038 Uiso 1 1 calc R U . . .
H21B H 1.1896 0.9915 0.4557 0.038 Uiso 1 1 calc R U . . .
H21C H 1.2851 0.9159 0.4695 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7983(17) 1.0290(9) 0.7787(8) 0.029(3) Uani 1 1 d . U . . .
C23 C 0.6968(17) 1.0823(8) 0.7591(6) 0.027(3) Uani 1 1 d D U . . .
C24 C 0.5749(16) 1.0990(10) 0.8032(8) 0.029(3) Uani 1 1 d . U . . .
H24 H 0.5045 1.1343 0.7895 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5621(16) 1.0638(10) 0.8645(8) 0.033(3) Uani 1 1 d D U . . .
C26 C 0.6604(18) 1.0079(10) 0.8827(8) 0.035(3) Uani 1 1 d . U . . .
H26 H 0.6454 0.9810 0.9242 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7804(18) 0.9900(10) 0.8420(8) 0.033(3) Uani 1 1 d . U . . .
C28 C 0.7074(15) 1.1261(9) 0.6915(6) 0.033(4) Uani 1 1 d D . . . .
H28 H 0.7833 1.1003 0.6624 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5756(16) 1.1253(11) 0.6562(8) 0.043(5) Uani 1 1 d D . . . .
H29A H 0.5398 1.0744 0.6620 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5956 1.1374 0.6086 0.065 Uiso 1 1 calc R U . . .
H29C H 0.5075 1.1635 0.6755 0.065 Uiso 1 1 calc R U . . .
C30 C 0.743(2) 1.2083(11) 0.6998(10) 0.051(6) Uani 1 1 d . . . . .
H30A H 0.6740 1.2336 0.7314 0.077 Uiso 1 1 calc R U . . .
H30B H 0.7445 1.2361 0.6567 0.077 Uiso 1 1 calc R U . . .
H30C H 0.8328 1.2082 0.7168 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4313(16) 1.0776(10) 0.9125(8) 0.043(5) Uani 1 1 d D . . . .
H31 H 0.4559 1.0759 0.9595 0.051 Uiso 1 1 calc R U . . .
C32 C 0.324(3) 1.0204(16) 0.9054(15) 0.094(9) Uani 1 1 d D U . . .
H32A H 0.2930 1.0257 0.8605 0.141 Uiso 1 1 calc R U . . .
H32B H 0.2455 1.0306 0.9384 0.141 Uiso 1 1 calc R U . . .
H32C H 0.3631 0.9682 0.9128 0.141 Uiso 1 1 calc R U . . .
C33 C 0.355(3) 1.1549(14) 0.8971(16) 0.109(10) Uani 1 1 d D U . . .
H33A H 0.4191 1.1956 0.8954 0.164 Uiso 1 1 calc R U . . .
H33B H 0.2813 1.1653 0.9321 0.164 Uiso 1 1 calc R U . . .
H33C H 0.3175 1.1532 0.8541 0.164 Uiso 1 1 calc R U . . .
C34 C 0.891(2) 0.9338(11) 0.8659(9) 0.046(4) Uani 1 1 d . U . . .
H34 H 0.9490 0.9143 0.8259 0.055 Uiso 1 1 calc R U . . .
C35 C 0.833(2) 0.8649(10) 0.9052(9) 0.040(4) Uani 1 1 d . . . . .
H35A H 0.7775 0.8826 0.9452 0.060 Uiso 1 1 calc R U . . .
H35B H 0.9083 0.8296 0.9182 0.060 Uiso 1 1 calc R U . . .
H35C H 0.7765 0.8385 0.8773 0.060 Uiso 1 1 calc R U . . .
C36 C 0.978(2) 0.9775(13) 0.9054(11) 0.057(5) Uani 1 1 d . U . . .
H36A H 0.9955 1.0267 0.8824 0.086 Uiso 1 1 calc R U . . .
H36B H 1.0652 0.9480 0.9099 0.086 Uiso 1 1 calc R U . . .
H36C H 0.9313 0.9866 0.9496 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9522(9) 0.5329(5) 0.6964(5) 0.026(3) Uani 1 1 d G U . . .
C38 C 0.8374(10) 0.5428(4) 0.6612(5) 0.024(3) Uani 1 1 d G U . . .
C39 C 0.7480(8) 0.4848(5) 0.6621(5) 0.028(3) Uani 1 1 d G U . . .
H39 H 0.6695 0.4916 0.6380 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7734(9) 0.4169(5) 0.6981(5) 0.034(3) Uani 1 1 d G U . . .
H40 H 0.7124 0.3773 0.6987 0.041 Uiso 1 1 calc R U . . .
C41 C 0.8883(10) 0.4070(4) 0.7333(5) 0.029(3) Uani 1 1 d G U . . .
H41 H 0.9057 0.3606 0.7580 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9777(9) 0.4650(5) 0.7325(5) 0.030(3) Uani 1 1 d G U . . .
C43 C 0.7973(16) 0.6216(8) 0.6351(8) 0.025(3) Uani 1 1 d . U . . .
C44 C 0.7321(19) 0.6765(10) 0.6824(8) 0.034(4) Uani 1 1 d . U . . .
C45 C 0.6827(17) 0.7496(9) 0.6538(8) 0.031(3) Uani 1 1 d . U . . .
H45 H 0.6290 0.7840 0.6825 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7090(15) 0.7724(8) 0.5869(8) 0.025(3) Uani 1 1 d . U . . .
C47 C 0.7859(18) 0.7185(10) 0.5466(8) 0.034(4) Uani 1 1 d . U . . .
H47 H 0.8087 0.7325 0.5012 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8310(17) 0.6456(8) 0.5693(7) 0.029(3) Uani 1 1 d D U . . .
C49 C 0.6934(15) 0.6552(8) 0.7545(7) 0.022(3) Uani 1 1 d . U . . .
H49 H 0.7552 0.6099 0.7660 0.027 Uiso 1 1 calc R U . . .
C50 C 0.7148(16) 0.7176(9) 0.8028(7) 0.029(4) Uani 1 1 d . . . . .
H50A H 0.8103 0.7307 0.7971 0.043 Uiso 1 1 calc R U . . .
H50B H 0.6925 0.6989 0.8487 0.043 Uiso 1 1 calc R U . . .
H50C H 0.6553 0.7632 0.7936 0.043 Uiso 1 1 calc R U . . .
C51 C 0.549(2) 0.6301(10) 0.7657(9) 0.041(4) Uani 1 1 d . . . . .
H51A H 0.4846 0.6748 0.7619 0.061 Uiso 1 1 calc R U . . .
H51B H 0.5349 0.6061 0.8102 0.061 Uiso 1 1 calc R U . . .
H51C H 0.5352 0.5933 0.7321 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6633(18) 0.8509(9) 0.5604(8) 0.030(4) Uani 1 1 d . . . . .
H52 H 0.7445 0.8824 0.5558 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5522(18) 0.8931(9) 0.6053(8) 0.033(4) Uani 1 1 d . . . . .
H53A H 0.4718 0.8629 0.6117 0.050 Uiso 1 1 calc R U . . .
H53B H 0.5273 0.9430 0.5845 0.050 Uiso 1 1 calc R U . . .
H53C H 0.5860 0.9006 0.6485 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6120(17) 0.8469(10) 0.4901(8) 0.032(4) Uani 1 1 d . . . . .
H54A H 0.6859 0.8253 0.4591 0.048 Uiso 1 1 calc R U . . .
H54B H 0.5830 0.8986 0.4743 0.048 Uiso 1 1 calc R U . . .
H54C H 0.5346 0.8145 0.4926 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8970(14) 0.5874(7) 0.5187(6) 0.032(4) Uani 1 1 d D . . . .
H55 H 0.9556 0.5486 0.5426 0.038 Uiso 1 1 calc R U . . .
C56 C 0.9867(16) 0.6245(8) 0.4610(7) 0.029(4) Uani 1 1 d D . . . .
H56A H 0.9284 0.6554 0.4321 0.043 Uiso 1 1 calc R U . . .
H56B H 1.0392 0.5844 0.4352 0.043 Uiso 1 1 calc R U . . .
H56C H 1.0496 0.6574 0.4793 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7843(14) 0.5460(8) 0.4898(7) 0.028(4) Uani 1 1 d D . . . .
H57A H 0.7364 0.5157 0.5254 0.042 Uiso 1 1 calc R U . . .
H57B H 0.8254 0.5121 0.4548 0.042 Uiso 1 1 calc R U . . .
H57C H 0.7195 0.5839 0.4710 0.042 Uiso 1 1 calc R U . . .
C58 C 1.0968(17) 0.4494(9) 0.7778(7) 0.027(3) Uani 1 1 d . U . . .
C59 C 1.2104(17) 0.4001(9) 0.7601(8) 0.031(3) Uani 1 1 d . U . . .
C60 C 1.3088(19) 0.3873(10) 0.8026(8) 0.036(3) Uani 1 1 d . U . . .
H60 H 1.3851 0.3533 0.7895 0.043 Uiso 1 1 calc R U . . .
C61 C 1.3049(17) 0.4202(11) 0.8626(8) 0.042(3) Uani 1 1 d D U . . .
C62 C 1.196(2) 0.4745(11) 0.8802(9) 0.041(3) Uani 1 1 d . U . . .
H62 H 1.1938 0.5009 0.9206 0.050 Uiso 1 1 calc R U . . .
C63 C 1.092(2) 0.4896(10) 0.8392(8) 0.038(3) Uani 1 1 d . U . . .
C64 C 1.2252(16) 0.3598(9) 0.6942(8) 0.028(3) Uani 1 1 d . U . . .
H64 H 1.1595 0.3863 0.6646 0.034 Uiso 1 1 calc R U . . .
C65 C 1.3686(18) 0.3640(10) 0.6596(9) 0.038(4) Uani 1 1 d . U . . .
H65A H 1.4035 0.4134 0.6681 0.057 Uiso 1 1 calc R U . . .
H65B H 1.3661 0.3589 0.6115 0.057 Uiso 1 1 calc R U . . .
H65C H 1.4284 0.3224 0.6770 0.057 Uiso 1 1 calc R U . . .
C66 C 1.190(2) 0.2758(10) 0.7044(10) 0.049(5) Uani 1 1 d . . . . .
H66A H 1.2445 0.2507 0.7383 0.073 Uiso 1 1 calc R U . . .
H66B H 1.2106 0.2494 0.6623 0.073 Uiso 1 1 calc R U . . .
H66C H 1.0928 0.2737 0.7191 0.073 Uiso 1 1 calc R U . . .
C67 C 1.410(3) 0.3928(19) 0.9113(13) 0.036(9) Uani 0.55 1 d D . P A 1
H67 H 1.4830 0.3570 0.8894 0.044 Uiso 0.55 1 calc R U P A 1
C68 C 1.468(5) 0.469(2) 0.926(3) 0.088(15) Uani 0.55 1 d D U P A 1
H68A H 1.5626 0.4698 0.9064 0.132 Uiso 0.55 1 calc R U P A 1
H68B H 1.4661 0.4737 0.9747 0.132 Uiso 0.55 1 calc R U P A 1
H68C H 1.4128 0.5116 0.9077 0.132 Uiso 0.55 1 calc R U P A 1
C69 C 1.347(5) 0.357(2) 0.9767(19) 0.066(13) Uani 0.55 1 d D . P A 1
H69A H 1.2500 0.3746 0.9834 0.100 Uiso 0.55 1 calc R U P A 1
H69B H 1.3941 0.3734 1.0139 0.100 Uiso 0.55 1 calc R U P A 1
H69C H 1.3559 0.3014 0.9746 0.100 Uiso 0.55 1 calc R U P A 1
C67B C 1.426(3) 0.421(3) 0.9057(16) 0.033(12) Uiso 0.45 1 d D . P A 2
H67B H 1.4385 0.4759 0.9134 0.039 Uiso 0.45 1 calc R U P A 2
C68B C 1.387(6) 0.383(3) 0.975(2) 0.052(16) Uiso 0.45 1 d D . P A 2
H68D H 1.3038 0.4098 0.9951 0.078 Uiso 0.45 1 calc R U P A 2
H68E H 1.4616 0.3871 1.0030 0.078 Uiso 0.45 1 calc R U P A 2
H68F H 1.3717 0.3294 0.9694 0.078 Uiso 0.45 1 calc R U P A 2
C69B C 1.564(4) 0.386(3) 0.875(3) 0.066(14) Uiso 0.45 1 d D . P A 2
H69D H 1.5664 0.3303 0.8797 0.099 Uiso 0.45 1 calc R U P A 2
H69E H 1.6378 0.4051 0.8977 0.099 Uiso 0.45 1 calc R U P A 2
H69F H 1.5761 0.4012 0.8274 0.099 Uiso 0.45 1 calc R U P A 2
C70 C 0.968(2) 0.5445(10) 0.8614(8) 0.035(4) Uani 1 1 d . . . . .
H70 H 0.9385 0.5725 0.8205 0.042 Uiso 1 1 calc R U . . .
C71 C 1.000(2) 0.6031(10) 0.9081(9) 0.046(5) Uani 1 1 d . . . . .
H71A H 1.0138 0.5785 0.9517 0.069 Uiso 1 1 calc R U . . .
H71B H 0.9240 0.6422 0.9130 0.069 Uiso 1 1 calc R U . . .
H71C H 1.0832 0.6272 0.8904 0.069 Uiso 1 1 calc R U . . .
C72 C 0.848(2) 0.5010(12) 0.8922(10) 0.052(5) Uani 1 1 d . . . . .
H72A H 0.8122 0.4720 0.8578 0.078 Uiso 1 1 calc R U . . .
H72B H 0.7755 0.5374 0.9110 0.078 Uiso 1 1 calc R U . . .
H72C H 0.8777 0.4656 0.9276 0.078 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 U1 C8 65.2(5) . . ?
C11 U1 C7 54.1(5) . . ?
C8 U1 C7 30.6(5) . . ?
C11 U1 S2 103.0(4) . . ?
C8 U1 S2 88.4(3) . . ?
C7 U1 S2 118.0(4) . . ?
C11 U1 S1 112.6(3) . . ?
C8 U1 S1 79.4(3) . . ?
C7 U1 S1 66.0(3) . . ?
S2 U1 S1 132.52(11) . . ?
C11 U1 C44 148.5(5) . . ?
C8 U1 C44 145.6(4) . . ?
C7 U1 C44 152.7(4) . . ?
S2 U1 C44 78.0(4) . . ?
S1 U1 C44 86.7(3) . . ?
C11 U1 C9 53.9(5) . . ?
C8 U1 C9 29.8(4) . . ?
C7 U1 C9 51.9(4) . . ?
S2 U1 C9 67.9(3) . . ?
S1 U1 C9 109.3(3) . . ?
C44 U1 C9 144.7(4) . . ?
C11 U1 C12 30.0(4) . . ?
C8 U1 C12 53.7(4) . . ?
C7 U1 C12 29.5(4) . . ?
S2 U1 C12 125.2(3) . . ?
S1 U1 C12 82.7(3) . . ?
C44 U1 C12 155.1(5) . . ?
C9 U1 C12 60.2(4) . . ?
C11 U1 C10 30.7(5) . . ?
C8 U1 C10 52.8(4) . . ?
C7 U1 C10 60.5(4) . . ?
S2 U1 C10 74.7(3) . . ?
S1 U1 C10 126.5(3) . . ?
C44 U1 C10 146.3(4) . . ?
C9 U1 C10 28.7(4) . . ?
C12 U1 C10 51.4(4) . . ?
C11 U1 C48 97.5(5) . . ?
C8 U1 C48 157.1(4) . . ?
C7 U1 C48 147.3(4) . . ?
S2 U1 C48 80.9(3) . . ?
S1 U1 C48 122.5(3) . . ?
C44 U1 C48 51.3(4) . . ?
C9 U1 C48 127.9(4) . . ?
C12 U1 C48 117.9(4) . . ?
C10 U1 C48 104.5(4) . . ?
C11 U1 C45 135.9(5) . . ?
C8 U1 C45 145.0(4) . . ?
C7 U1 C45 129.1(4) . . ?
S2 U1 C45 107.5(3) . . ?
S1 U1 C45 66.8(3) . . ?
C44 U1 C45 29.5(5) . . ?
C9 U1 C45 170.1(3) . . ?
C12 U1 C45 126.4(4) . . ?
C10 U1 C45 160.6(4) . . ?
C48 U1 C45 57.9(4) . . ?
C11 U1 C47 91.9(5) . . ?
C8 U1 C47 154.3(5) . . ?
C7 U1 C47 126.1(5) . . ?
S2 U1 C47 108.9(4) . . ?
S1 U1 C47 100.6(3) . . ?
C44 U1 C47 59.1(5) . . ?
C9 U1 C47 141.0(4) . . ?
C12 U1 C47 100.7(4) . . ?
C10 U1 C47 112.4(4) . . ?
C48 U1 C47 28.0(5) . . ?
C45 U1 C47 48.3(4) . . ?
C11 U1 C43 122.3(5) . . ?
C8 U1 C43 153.3(5) . . ?
C7 U1 C43 175.1(4) . . ?
S2 U1 C43 65.2(3) . . ?
S1 U1 C43 115.1(3) . . ?
C44 U1 C43 29.4(4) . . ?
C9 U1 C43 129.8(4) . . ?
C12 U1 C43 145.8(4) . . ?
C10 U1 C43 118.4(4) . . ?
C48 U1 C43 27.9(4) . . ?
C45 U1 C43 50.3(4) . . ?
C47 U1 C43 49.2(5) . . ?
C11 U1 C46 108.3(5) . . ?
C8 U1 C46 147.1(4) . . ?
C7 U1 C46 118.1(4) . . ?
S2 U1 C46 123.8(3) . . ?
S1 U1 C46 73.8(3) . . ?
C44 U1 C46 51.6(4) . . ?
C9 U1 C46 162.0(4) . . ?
C12 U1 C46 103.6(4) . . ?
C10 U1 C46 135.6(4) . . ?
C48 U1 C46 50.1(4) . . ?
C45 U1 C46 27.6(4) . . ?
C47 U1 C46 27.7(4) . . ?
C43 U1 C46 58.7(4) . . ?
C1 S1 U1 112.7(3) . . ?
C37 S2 U1 113.8(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 119.6(5) . . ?
C6 C1 S1 120.4(5) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 117.1(8) . . ?
C3 C2 C7 121.3(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C22 116.1(8) . . ?
C1 C6 C22 123.8(8) . . ?
C12 C7 C8 121.8(12) . . ?
C12 C7 C2 118.2(12) . . ?
C8 C7 C2 120.0(12) . . ?
C12 C7 U1 79.4(9) . . ?
C8 C7 U1 71.6(9) . . ?
C2 C7 U1 123.4(9) . . ?
C7 C8 C9 117.9(12) . . ?
C7 C8 C13 119.9(12) . . ?
C9 C8 C13 120.6(13) . . ?
C7 C8 U1 77.7(9) . . ?
C9 C8 U1 82.2(9) . . ?
C13 C8 U1 122.4(10) . . ?
C10 C9 C8 120.0(14) . . ?
C10 C9 U1 75.7(9) . . ?
C8 C9 U1 67.9(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
U1 C9 H9 119.6 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 C16 121.1(13) . . ?
C11 C10 C16 118.8(12) . . ?
C9 C10 U1 75.6(8) . . ?
C11 C10 U1 66.3(8) . . ?
C16 C10 U1 123.7(9) . . ?
C12 C11 C10 116.8(13) . . ?
C12 C11 U1 83.5(9) . . ?
C10 C11 U1 83.0(8) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
U1 C11 H11 120.1 . . ?
C7 C12 C11 117.5(12) . . ?
C7 C12 C19 122.6(12) . . ?
C11 C12 C19 119.2(13) . . ?
C7 C12 U1 71.2(8) . . ?
C11 C12 U1 66.5(8) . . ?
C19 C12 U1 125.6(10) . . ?
C14 C13 C8 113.9(13) . . ?
C14 C13 C15 109.2(13) . . ?
C8 C13 C15 109.7(13) . . ?
C14 C13 H13 108.0 . . ?
C8 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.2(13) . . ?
C17 C16 C10 115.3(12) . . ?
C18 C16 C10 111.9(11) . . ?
C17 C16 H16 106.6 . . ?
C18 C16 H16 106.6 . . ?
C10 C16 H16 106.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C12 106.9(12) . . ?
C21 C19 C20 112.9(12) . . ?
C12 C19 C20 113.1(12) . . ?
C21 C19 H19 107.9 . . ?
C12 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.7(14) . . ?
C23 C22 C6 119.8(13) . . ?
C27 C22 C6 120.3(14) . . ?
C22 C23 C24 120.1(13) . . ?
C22 C23 C28 123.0(13) . . ?
C24 C23 C28 116.8(13) . . ?
C25 C24 C23 119.3(14) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.3(14) . . ?
C24 C25 C31 121.2(15) . . ?
C26 C25 C31 118.1(15) . . ?
C25 C26 C27 122.3(16) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 117.9(15) . . ?
C26 C27 C34 121.0(15) . . ?
C22 C27 C34 121.0(15) . . ?
C30 C28 C23 110.7(13) . . ?
C30 C28 C29 110.2(14) . . ?
C23 C28 C29 112.1(13) . . ?
C30 C28 H28 107.9 . . ?
C23 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 103(2) . . ?
C32 C31 C25 113.4(16) . . ?
C33 C31 C25 111.6(16) . . ?
C32 C31 H31 109.6 . . ?
C33 C31 H31 109.6 . . ?
C25 C31 H31 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C27 107.2(16) . . ?
C36 C34 C35 112.7(16) . . ?
C27 C34 C35 112.6(16) . . ?
C36 C34 H34 108.0 . . ?
C27 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 S2 121.2(5) . . ?
C42 C37 S2 118.8(5) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C43 120.4(8) . . ?
C37 C38 C43 118.3(8) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 C58 115.2(8) . . ?
C37 C42 C58 124.7(8) . . ?
C48 C43 C44 119.4(13) . . ?
C48 C43 C38 122.5(12) . . ?
C44 C43 C38 117.8(13) . . ?
C48 C43 U1 74.4(9) . . ?
C44 C43 U1 71.6(9) . . ?
C38 C43 U1 120.2(9) . . ?
C43 C44 C45 115.8(13) . . ?
C43 C44 C49 122.6(14) . . ?
C45 C44 C49 120.6(13) . . ?
C43 C44 U1 79.0(10) . . ?
C45 C44 U1 78.1(11) . . ?
C49 C44 U1 121.4(11) . . ?
C46 C45 C44 124.2(13) . . ?
C46 C45 U1 79.3(10) . . ?
C44 C45 U1 72.4(10) . . ?
C46 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
U1 C45 H45 121.5 . . ?
C45 C46 C47 115.3(13) . . ?
C45 C46 C52 122.4(13) . . ?
C47 C46 C52 122.2(13) . . ?
C45 C46 U1 73.2(10) . . ?
C47 C46 U1 73.2(10) . . ?
C52 C46 U1 120.6(11) . . ?
C48 C47 C46 124.1(14) . . ?
C48 C47 U1 75.1(10) . . ?
C46 C47 U1 79.1(10) . . ?
C48 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
U1 C47 H47 118.4 . . ?
C43 C48 C47 120.2(12) . . ?
C43 C48 C55 119.7(12) . . ?
C47 C48 C55 119.4(13) . . ?
C43 C48 U1 77.7(9) . . ?
C47 C48 U1 76.8(10) . . ?
C55 C48 U1 125.1(10) . . ?
C44 C49 C51 111.9(14) . . ?
C44 C49 C50 113.9(13) . . ?
C51 C49 C50 110.5(12) . . ?
C44 C49 H49 106.7 . . ?
C51 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 C53 114.3(13) . . ?
C46 C52 C54 111.4(13) . . ?
C53 C52 C54 108.2(13) . . ?
C46 C52 H52 107.5 . . ?
C53 C52 H52 107.5 . . ?
C54 C52 H52 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 C57 109.2(11) . . ?
C48 C55 C56 113.0(11) . . ?
C57 C55 C56 109.3(11) . . ?
C48 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C56 C55 H55 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.7(16) . . ?
C59 C58 C42 122.4(13) . . ?
C63 C58 C42 118.9(13) . . ?
C60 C59 C58 119.6(15) . . ?
C60 C59 C64 119.4(14) . . ?
C58 C59 C64 121.0(15) . . ?
C59 C60 C61 123.9(16) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C60 C61 C62 118.0(15) . . ?
C60 C61 C67 119.6(19) . . ?
C62 C61 C67 122.2(19) . . ?
C60 C61 C67B 125(2) . . ?
C62 C61 C67B 114(2) . . ?
C63 C62 C61 120.6(16) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 119.0(15) . . ?
C62 C63 C70 120.0(15) . . ?
C58 C63 C70 120.9(16) . . ?
C59 C64 C65 111.3(14) . . ?
C59 C64 C66 110.8(14) . . ?
C65 C64 C66 109.9(14) . . ?
C59 C64 H64 108.2 . . ?
C65 C64 H64 108.2 . . ?
C66 C64 H64 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C61 114(3) . . ?
C69 C67 C68 109(3) . . ?
C61 C67 C68 101(2) . . ?
C69 C67 H67 111.0 . . ?
C61 C67 H67 111.0 . . ?
C68 C67 H67 111.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68B C67B C69B 111(4) . . ?
C68B C67B C61 110(3) . . ?
C69B C67B C61 116(3) . . ?
C68B C67B H67B 106.5 . . ?
C69B C67B H67B 106.5 . . ?
C61 C67B H67B 106.5 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C71 C70 C72 109.7(14) . . ?
C71 C70 C63 113.6(16) . . ?
C72 C70 C63 111.6(15) . . ?
C71 C70 H70 107.2 . . ?
C72 C70 H70 107.2 . . ?
C63 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 C11 2.605(16) . ?
U1 C8 2.640(15) . ?
U1 C7 2.718(15) . ?
U1 S2 2.763(4) . ?
U1 S1 2.772(4) . ?
U1 C44 2.817(19) . ?
U1 C9 2.823(15) . ?
U1 C12 2.823(15) . ?
U1 C10 2.824(15) . ?
U1 C48 2.871(16) . ?
U1 C45 2.891(18) . ?
U1 C47 2.893(19) . ?
U1 C43 2.913(15) . ?
U1 C46 2.968(16) . ?
S1 C1 1.774(8) . ?
S2 C37 1.797(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.541(16) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C22 1.526(17) . ?
C7 C12 1.41(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.417(19) . ?
C8 C13 1.543(9) . ?
C9 C10 1.40(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.45(2) . ?
C10 C16 1.547(9) . ?
C11 C12 1.42(2) . ?
C11 H11 1.0000 . ?
C12 C19 1.539(9) . ?
C13 C14 1.52(2) . ?
C13 C15 1.56(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.54(2) . ?
C16 C18 1.542(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.526(19) . ?
C19 C20 1.545(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.40(2) . ?
C22 C27 1.43(2) . ?
C23 C24 1.45(2) . ?
C23 C28 1.536(9) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 C31 1.549(15) . ?
C26 C27 1.40(2) . ?
C26 H26 0.9500 . ?
C27 C34 1.52(2) . ?
C28 C30 1.53(3) . ?
C28 C29 1.542(10) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(10) . ?
C31 C33 1.535(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.49(3) . ?
C34 C35 1.53(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.498(16) . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C58 1.558(18) . ?
C43 C48 1.39(2) . ?
C43 C44 1.46(2) . ?
C44 C45 1.46(2) . ?
C44 C49 1.51(2) . ?
C45 C46 1.40(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.40(2) . ?
C46 C52 1.51(2) . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C48 C55 1.538(9) . ?
C49 C51 1.51(2) . ?
C49 C50 1.53(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.52(2) . ?
C52 C54 1.56(2) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.539(9) . ?
C55 C56 1.544(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.39(2) . ?
C58 C63 1.44(2) . ?
C59 C60 1.36(2) . ?
C59 C64 1.52(2) . ?
C60 C61 1.36(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.42(2) . ?
C61 C67 1.536(10) . ?
C61 C67B 1.541(10) . ?
C62 C63 1.38(3) . ?
C62 H62 0.9500 . ?
C63 C70 1.54(2) . ?
C64 C65 1.52(2) . ?
C64 C66 1.54(2) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.535(10) . ?
C67 C68 1.538(10) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67B C68B 1.539(10) . ?
C67B C69B 1.539(10) . ?
C67B H67B 1.0000 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70 C71 1.49(3) . ?
C70 C72 1.53(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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
U1 S1 C1 C2 9.5(7) . . . . ?
U1 S1 C1 C6 -169.1(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 -178.6(8) . . . . ?
C6 C1 C2 C7 165.8(11) . . . . ?
S1 C1 C2 C7 -12.8(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C4 -165.2(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C22 176.8(11) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 178.6(8) . . . . ?
C2 C1 C6 C22 -176.5(12) . . . . ?
S1 C1 C6 C22 2.1(12) . . . . ?
C1 C2 C7 C12 106.3(13) . . . . ?
C3 C2 C7 C12 -88.1(15) . . . . ?
C1 C2 C7 C8 -76.4(15) . . . . ?
C3 C2 C7 C8 89.2(15) . . . . ?
C1 C2 C7 U1 10.4(13) . . . . ?
C3 C2 C7 U1 176.0(6) . . . . ?
C12 C7 C8 C9 10(2) . . . . ?
C2 C7 C8 C9 -167.2(13) . . . . ?
U1 C7 C8 C9 74.3(13) . . . . ?
C12 C7 C8 C13 175.2(15) . . . . ?
C2 C7 C8 C13 -2(2) . . . . ?
U1 C7 C8 C13 -120.5(14) . . . . ?
C12 C7 C8 U1 -64.3(14) . . . . ?
C2 C7 C8 U1 118.5(12) . . . . ?
C7 C8 C9 C10 -14(2) . . . . ?
C13 C8 C9 C10 -179.6(14) . . . . ?
U1 C8 C9 C10 57.3(13) . . . . ?
C7 C8 C9 U1 -71.7(13) . . . . ?
C13 C8 C9 U1 123.2(15) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
U1 C9 C10 C11 51.4(13) . . . . ?
C8 C9 C10 C16 -174.5(14) . . . . ?
U1 C9 C10 C16 -121.0(13) . . . . ?
C8 C9 C10 U1 -53.6(13) . . . . ?
C9 C10 C11 C12 23(2) . . . . ?
C16 C10 C11 C12 -164.2(14) . . . . ?
U1 C10 C11 C12 79.1(13) . . . . ?
C9 C10 C11 U1 -55.8(14) . . . . ?
C16 C10 C11 U1 116.8(12) . . . . ?
C8 C7 C12 C11 11(2) . . . . ?
C2 C7 C12 C11 -171.5(14) . . . . ?
U1 C7 C12 C11 -49.2(14) . . . . ?
C8 C7 C12 C19 -178.8(14) . . . . ?
C2 C7 C12 C19 -2(2) . . . . ?
U1 C7 C12 C19 120.8(14) . . . . ?
C8 C7 C12 U1 60.5(14) . . . . ?
C2 C7 C12 U1 -122.3(12) . . . . ?
C10 C11 C12 C7 -27(2) . . . . ?
U1 C11 C12 C7 51.4(14) . . . . ?
C10 C11 C12 C19 162.4(13) . . . . ?
U1 C11 C12 C19 -118.9(13) . . . . ?
C10 C11 C12 U1 -78.7(12) . . . . ?
C7 C8 C13 C14 144.3(15) . . . . ?
C9 C8 C13 C14 -51(2) . . . . ?
U1 C8 C13 C14 50.0(17) . . . . ?
C7 C8 C13 C15 -93.0(17) . . . . ?
C9 C8 C13 C15 71.9(18) . . . . ?
U1 C8 C13 C15 172.7(10) . . . . ?
C9 C10 C16 C17 -11(2) . . . . ?
C11 C10 C16 C17 176.6(14) . . . . ?
U1 C10 C16 C17 -104.0(14) . . . . ?
C9 C10 C16 C18 -136.6(15) . . . . ?
C11 C10 C16 C18 51(2) . . . . ?
U1 C10 C16 C18 130.3(12) . . . . ?
C7 C12 C19 C21 92.6(17) . . . . ?
C11 C12 C19 C21 -97.6(16) . . . . ?
U1 C12 C19 C21 -178.2(9) . . . . ?
C7 C12 C19 C20 -142.6(15) . . . . ?
C11 C12 C19 C20 27(2) . . . . ?
U1 C12 C19 C20 -53.4(16) . . . . ?
C5 C6 C22 C23 74.5(16) . . . . ?
C1 C6 C22 C23 -108.8(14) . . . . ?
C5 C6 C22 C27 -101.1(15) . . . . ?
C1 C6 C22 C27 75.5(17) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
C6 C22 C23 C24 -174.6(13) . . . . ?
C27 C22 C23 C28 -179.3(15) . . . . ?
C6 C22 C23 C28 5(2) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C28 C23 C24 C25 -177.9(15) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C23 C24 C25 C31 -177.8(15) . . . . ?
C24 C25 C26 C27 5(3) . . . . ?
C31 C25 C26 C27 178.5(16) . . . . ?
C25 C26 C27 C22 -2(3) . . . . ?
C25 C26 C27 C34 174.6(18) . . . . ?
C23 C22 C27 C26 -1(2) . . . . ?
C6 C22 C27 C26 174.9(14) . . . . ?
C23 C22 C27 C34 -177.8(17) . . . . ?
C6 C22 C27 C34 -2(2) . . . . ?
C22 C23 C28 C30 -103.7(18) . . . . ?
C24 C23 C28 C30 75.8(18) . . . . ?
C22 C23 C28 C29 132.8(16) . . . . ?
C24 C23 C28 C29 -47.6(19) . . . . ?
C24 C25 C31 C32 91(2) . . . . ?
C26 C25 C31 C32 -82(2) . . . . ?
C24 C25 C31 C33 -24(3) . . . . ?
C26 C25 C31 C33 163(2) . . . . ?
C26 C27 C34 C36 -85(2) . . . . ?
C22 C27 C34 C36 92(2) . . . . ?
C26 C27 C34 C35 40(2) . . . . ?
C22 C27 C34 C35 -143.1(17) . . . . ?
U1 S2 C37 C38 11.7(7) . . . . ?
U1 S2 C37 C42 -169.0(4) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
S2 C37 C38 C39 179.3(8) . . . . ?
C42 C37 C38 C43 167.3(10) . . . . ?
S2 C37 C38 C43 -13.3(10) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C43 C38 C39 C40 -167.1(10) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C40 C41 C42 C58 175.9(9) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
S2 C37 C42 C41 -179.4(7) . . . . ?
C38 C37 C42 C58 -175.5(10) . . . . ?
S2 C37 C42 C58 5.2(10) . . . . ?
C39 C38 C43 C48 -94.2(16) . . . . ?
C37 C38 C43 C48 98.6(15) . . . . ?
C39 C38 C43 C44 91.8(15) . . . . ?
C37 C38 C43 C44 -75.5(15) . . . . ?
C39 C38 C43 U1 175.8(5) . . . . ?
C37 C38 C43 U1 8.5(12) . . . . ?
C48 C43 C44 C45 12(2) . . . . ?
C38 C43 C44 C45 -174.0(14) . . . . ?
U1 C43 C44 C45 70.9(15) . . . . ?
C48 C43 C44 C49 -179.5(16) . . . . ?
C38 C43 C44 C49 -5(2) . . . . ?
U1 C43 C44 C49 -120.4(17) . . . . ?
C48 C43 C44 U1 -59.1(15) . . . . ?
C38 C43 C44 U1 115.1(12) . . . . ?
C43 C44 C45 C46 -8(3) . . . . ?
C49 C44 C45 C46 -177.3(17) . . . . ?
U1 C44 C45 C46 63.1(17) . . . . ?
C43 C44 C45 U1 -71.4(14) . . . . ?
C49 C44 C45 U1 119.6(16) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
U1 C45 C46 C47 61.5(14) . . . . ?
C44 C45 C46 C52 -176.0(17) . . . . ?
U1 C45 C46 C52 -116.0(15) . . . . ?
C44 C45 C46 U1 -60.0(17) . . . . ?
C45 C46 C47 C48 2(3) . . . . ?
C52 C46 C47 C48 179.6(17) . . . . ?
U1 C46 C47 C48 63.5(17) . . . . ?
C45 C46 C47 U1 -61.4(14) . . . . ?
C52 C46 C47 U1 116.0(15) . . . . ?
C44 C43 C48 C47 -9(3) . . . . ?
C38 C43 C48 C47 177.2(15) . . . . ?
U1 C43 C48 C47 -66.7(16) . . . . ?
C44 C43 C48 C55 -178.7(15) . . . . ?
C38 C43 C48 C55 7(2) . . . . ?
U1 C43 C48 C55 123.5(15) . . . . ?
C44 C43 C48 U1 57.8(14) . . . . ?
C38 C43 C48 U1 -116.2(13) . . . . ?
C46 C47 C48 C43 2(3) . . . . ?
U1 C47 C48 C43 67.1(15) . . . . ?
C46 C47 C48 C55 171.5(16) . . . . ?
U1 C47 C48 C55 -123.0(14) . . . . ?
C46 C47 C48 U1 -65.5(18) . . . . ?
C43 C44 C49 C51 -91.2(19) . . . . ?
C45 C44 C49 C51 77(2) . . . . ?
U1 C44 C49 C51 171.6(10) . . . . ?
C43 C44 C49 C50 142.5(16) . . . . ?
C45 C44 C49 C50 -49(2) . . . . ?
U1 C44 C49 C50 45.3(16) . . . . ?
C45 C46 C52 C53 -18(2) . . . . ?
C47 C46 C52 C53 165.0(16) . . . . ?
U1 C46 C52 C53 -106.3(14) . . . . ?
C45 C46 C52 C54 -140.8(17) . . . . ?
C47 C46 C52 C54 42(2) . . . . ?
U1 C46 C52 C54 130.5(12) . . . . ?
C43 C48 C55 C57 85.0(18) . . . . ?
C47 C48 C55 C57 -84.8(18) . . . . ?
U1 C48 C55 C57 -179.2(9) . . . . ?
C43 C48 C55 C56 -153.1(15) . . . . ?
C47 C48 C55 C56 37(2) . . . . ?
U1 C48 C55 C56 -57.4(16) . . . . ?
C41 C42 C58 C59 76.6(16) . . . . ?
C37 C42 C58 C59 -107.8(15) . . . . ?
C41 C42 C58 C63 -105.7(14) . . . . ?
C37 C42 C58 C63 70.0(16) . . . . ?
C63 C58 C59 C60 4(2) . . . . ?
C42 C58 C59 C60 -178.2(14) . . . . ?
C63 C58 C59 C64 -176.4(15) . . . . ?
C42 C58 C59 C64 1(2) . . . . ?
C58 C59 C60 C61 0(3) . . . . ?
C64 C59 C60 C61 -179.8(17) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C59 C60 C61 C67 171(2) . . . . ?
C59 C60 C61 C67B -167(3) . . . . ?
C60 C61 C62 C63 4(3) . . . . ?
C67 C61 C62 C63 -170(2) . . . . ?
C67B C61 C62 C63 169(2) . . . . ?
C61 C62 C63 C58 0(3) . . . . ?
C61 C62 C63 C70 175.6(17) . . . . ?
C59 C58 C63 C62 -4(2) . . . . ?
C42 C58 C63 C62 178.5(15) . . . . ?
C59 C58 C63 C70 -179.6(15) . . . . ?
C42 C58 C63 C70 3(2) . . . . ?
C60 C59 C64 C65 -46(2) . . . . ?
C58 C59 C64 C65 134.9(17) . . . . ?
C60 C59 C64 C66 77(2) . . . . ?
C58 C59 C64 C66 -102.5(19) . . . . ?
C60 C61 C67 C69 -117(3) . . . . ?
C62 C61 C67 C69 58(4) . . . . ?
C60 C61 C67 C68 127(3) . . . . ?
C62 C61 C67 C68 -59(4) . . . . ?
C60 C61 C67B C68B -122(3) . . . . ?
C62 C61 C67B C68B 75(4) . . . . ?
C60 C61 C67B C69B 5(5) . . . . ?
C62 C61 C67B C69B -159(3) . . . . ?
C62 C63 C70 C71 27(2) . . . . ?
C58 C63 C70 C71 -156.7(16) . . . . ?
C62 C63 C70 C72 -97(2) . . . . ?
C58 C63 C70 C72 79(2) . . . . ?
