#------------------------------------------------------------------------------
#$Date: 2023-02-23 09:53:19 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568512.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_1568512
loop_
_publ_author_name
'Ward, Robert J.'
'Rosal, Iker del'
'Kelley, Steven P.'
'Maron, Laurent'
'Walensky, Justin R.'
_publ_section_title
;
 Isolation of C1 through C4 derivatives from CO using heteroleptic
 uranium(iii) metallocene aryloxide complexes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2024
_journal_page_last               2032
_journal_paper_doi               10.1039/D2SC06375A
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C60 H82 O6 S U2, 1.5(C7 H8)'
_chemical_formula_sum            'C70.5 H94 O6 S U2'
_chemical_formula_weight         1545.57
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   56.6846(17)
_cell_length_b                   56.6846(17)
_cell_length_c                   10.2786(3)
_cell_measurement_reflns_used    8471
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      48.02
_cell_measurement_theta_min      2.70
_cell_volume                     28601.9(15)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            115660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.503
_diffrn_reflns_theta_max         50.503
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.927
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             13770
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     1113
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+929.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5414
_reflns_number_total             6685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06375a3.cif
_cod_data_source_block           9
_cod_original_cell_volume        28601.9(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C70.50 H94 O6 S U2'
_cod_database_code               1568512
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.267
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 \\sim C32-C33 \\sim C35-C34 \\sim C35-C36 \\sim C32-C36
 with sigma of 0.02
 C46-C42 \\sim C42-C43 \\sim C44-C45 \\sim C46-C45 \\sim C43-C44
 with sigma of 0.02
 C42-C44 \\sim C45-C43 \\sim C46-C43 \\sim C42-C45
 with sigma of 0.02
 C49'-C50' \\sim C51'-C47' \\sim C47'-C48' \\sim C50'-C51'
 with sigma of 0.02
 C45'-C44' \\sim C45'-C46' \\sim C42'-C46' \\sim C42'-C43' \\sim C44'-C43'
 with sigma of 0.02
 C44'-C49' \\sim C45'-C50' \\sim C51'-C46' \\sim C42'-C47' \\sim C48'-C43'
 with sigma of 0.02
 C39'-C34' \\sim C40'-C35' \\sim C41'-C36' \\sim C37'-C32' \\sim C38'-C33'
 with sigma of 0.02
 C34'-C35' \\sim C36'-C35' \\sim C36'-C32' \\sim C32'-C33' \\sim C33'-C34'
 with sigma of 0.02
 C34'-C36' \\sim C35'-C33' \\sim C32'-C34' \\sim C33'-C36'
 with sigma of 0.02
 C40'-C41' \\sim C37'-C38' \\sim C39'-C40' \\sim C41'-C37'
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C32(0.667) C32'(0.333) C33(0.667) C33'(0.333) C34(0.667)
 C34'(0.333) C35(0.667) C35'(0.333) C36(0.667) C36'(0.333) C37(0.667)
 H37A(0.667) H37B(0.667) H37C(0.667) C37'(0.333) H37D(0.333) H37E(0.333)
 H37F(0.333) C38(0.667) H38A(0.667) H38B(0.667) H38C(0.667) C38'(0.333)
 H38D(0.333) H38E(0.333) H38F(0.333) C39(0.667) H39A(0.667) H39B(0.667)
 H39C(0.667) C39'(0.333) H39D(0.333) H39E(0.333) H39F(0.333) C40(0.667)
 H40A(0.667) H40B(0.667) H40C(0.667) C40'(0.333) H40D(0.333) H40E(0.333)
 H40F(0.333) C41(0.667) H41A(0.667) H41B(0.667) H41C(0.667) C41'(0.333)
 H41D(0.333) H41E(0.333) H41F(0.333) C42(0.5) C42'(0.5) C43(0.5) C43'(0.5)
 C44(0.5) C44'(0.5) C45(0.5) C45'(0.5) C46(0.5) C46'(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) H47C(0.5) C47'(0.5) H47D(0.5) H47E(0.5) H47F(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C48'(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C49'(0.5) H49D(0.5) H49E(0.5) H49F(0.5) C50(0.5) H50A(0.5)
 H50B(0.5) H50C(0.5) C50'(0.5) H50D(0.5) H50E(0.5) H50F(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C51'(0.5) H51D(0.5) H51E(0.5) H51F(0.5)
5.a Me refined with riding coordinates:
 C47(H47A,H47B,H47C), C47'(H47D,H47E,H47F), C48(H48A,H48B,H48C), C48'(H48D,
 H48E,H48F), C49(H49A,H49B,H49C), C49'(H49D,H49E,H49F), C50(H50A,H50B,H50C),
 C50'(H50D,H50E,H50F), C51(H51A,H51B,H51C), C51'(H51D,H51E,H51F)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C54(H54), C56(H56)
5.c Idealised Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C37'(H37D,H37E,H37F), C38(H38A,H38B,H38C), C38'(H38D,
 H38E,H38F), C39(H39A,H39B,H39C), C39'(H39D,H39E,H39F), C40(H40A,H40B,H40C),
 C40'(H40D,H40E,H40F), C41(H41A,H41B,H41C), C41'(H41D,H41E,H41F)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.90304(2) 0.64988(2) 0.69626(4) 0.03741(16) Uani 1 1 d . U . . .
U2 U 0.78532(2) 0.52981(2) 0.36195(4) 0.04171(16) Uani 1 1 d . U . . .
S1 S 0.83176(7) 0.60534(8) 0.7277(4) 0.0617(10) Uani 1 1 d . U . . .
O1 O 0.91103(15) 0.67578(15) 0.8573(7) 0.0393(18) Uani 1 1 d . U . . .
O2 O 0.85858(16) 0.63016(18) 0.7767(8) 0.056(2) Uani 1 1 d . U . . .
O3 O 0.86876(16) 0.61065(15) 0.5664(7) 0.0421(19) Uani 1 1 d . U . . .
O4 O 0.79891(17) 0.56296(17) 0.5449(8) 0.051(2) Uani 1 1 d . U . . .
O5 O 0.83142(16) 0.56488(16) 0.4226(8) 0.050(2) Uani 1 1 d . U . . .
O6 O 0.80529(16) 0.51821(16) 0.2263(8) 0.050(2) Uani 1 1 d . U . . .
C1 C 0.9292(3) 0.6205(3) 0.6599(12) 0.048(3) Uani 1 1 d . U . . .
C2 C 0.9057(3) 0.6021(3) 0.7264(15) 0.055(3) Uani 1 1 d . U . . .
C3 C 0.9071(3) 0.6123(3) 0.8545(14) 0.055(3) Uani 1 1 d . U . . .
C4 C 0.9323(3) 0.6364(3) 0.8686(12) 0.044(3) Uani 1 1 d . U . . .
C5 C 0.9463(2) 0.6416(3) 0.7490(12) 0.042(3) Uani 1 1 d . U . . .
C6 C 0.9369(4) 0.6155(4) 0.5289(14) 0.079(5) Uani 1 1 d . U . . .
H6A H 0.921483 0.609879 0.469192 0.119 Uiso 1 1 calc GR . . . .
H6B H 0.941586 0.601127 0.534530 0.119 Uiso 1 1 calc GR . . . .
H6C H 0.952574 0.632299 0.496647 0.119 Uiso 1 1 calc GR . . . .
C7 C 0.8851(3) 0.5741(3) 0.679(2) 0.098(6) Uani 1 1 d . U . . .
H7A H 0.867834 0.567796 0.724887 0.147 Uiso 1 1 calc GR . . . .
H7B H 0.891811 0.561465 0.694546 0.147 Uiso 1 1 calc GR . . . .
H7C H 0.882145 0.574864 0.584997 0.147 Uiso 1 1 calc GR . . . .
C8 C 0.8858(3) 0.5981(4) 0.9590(18) 0.097(6) Uani 1 1 d . U . . .
H8A H 0.887136 0.611587 1.022974 0.146 Uiso 1 1 calc GR . . . .
H8B H 0.888831 0.584488 1.002386 0.146 Uiso 1 1 calc GR . . . .
H8C H 0.867628 0.589190 0.919539 0.146 Uiso 1 1 calc GR . . . .
C9 C 0.9431(3) 0.6510(3) 0.9953(13) 0.070(4) Uani 1 1 d . U . . .
H9A H 0.960465 0.667764 0.980321 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.945823 0.639250 1.055757 0.105 Uiso 1 1 calc GR . . . .
H9C H 0.929968 0.655630 1.032580 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.9750(2) 0.6648(3) 0.7212(14) 0.061(4) Uani 1 1 d . U . . .
H10A H 0.977126 0.668577 0.627552 0.091 Uiso 1 1 calc GR . . . .
H10B H 0.988280 0.659649 0.750045 0.091 Uiso 1 1 calc GR . . . .
H10C H 0.978106 0.681183 0.768102 0.091 Uiso 1 1 calc GR . . . .
C11 C 0.9010(3) 0.6628(3) 0.4342(12) 0.049(3) Uani 1 1 d . U . . .
C12 C 0.8870(3) 0.6731(3) 0.5063(14) 0.057(3) Uani 1 1 d . U . . .
C13 C 0.9081(4) 0.6956(3) 0.5805(13) 0.064(3) Uani 1 1 d . U . . .
C14 C 0.9328(3) 0.6975(3) 0.5466(15) 0.070(3) Uani 1 1 d . U . . .
C15 C 0.9279(3) 0.6776(3) 0.4610(15) 0.064(3) Uani 1 1 d . U . . .
C16 C 0.8573(3) 0.6644(5) 0.498(2) 0.148(10) Uani 1 1 d . U . . .
H16A H 0.846430 0.644515 0.495597 0.221 Uiso 1 1 calc GR . . . .
H16B H 0.853972 0.672044 0.419587 0.221 Uiso 1 1 calc GR . . . .
H16C H 0.852167 0.671150 0.575044 0.221 Uiso 1 1 calc GR . . . .
C17 C 0.9047(7) 0.7151(5) 0.6674(18) 0.194(14) Uani 1 1 d . U . . .
H17A H 0.887408 0.705282 0.714349 0.291 Uiso 1 1 calc GR . . . .
H17B H 0.904811 0.729538 0.614477 0.291 Uiso 1 1 calc GR . . . .
H17C H 0.919780 0.723225 0.729979 0.291 Uiso 1 1 calc GR . . . .
C18 C 0.9617(4) 0.7211(4) 0.575(2) 0.145(9) Uani 1 1 d . U . . .
H18A H 0.960926 0.733027 0.641197 0.218 Uiso 1 1 calc GR . . . .
H18B H 0.969579 0.731531 0.494563 0.218 Uiso 1 1 calc GR . . . .
H18C H 0.973121 0.713751 0.605603 0.218 Uiso 1 1 calc GR . . . .
C19 C 0.9497(4) 0.6758(5) 0.377(2) 0.136(8) Uani 1 1 d . U . . .
H19A H 0.944461 0.656597 0.364966 0.204 Uiso 1 1 calc GR . . . .
H19B H 0.967404 0.685455 0.420110 0.204 Uiso 1 1 calc GR . . . .
H19C H 0.950870 0.684054 0.291378 0.204 Uiso 1 1 calc GR . . . .
C20 C 0.8884(4) 0.6414(3) 0.3281(15) 0.105(7) Uani 1 1 d . U . . .
H20A H 0.892547 0.626835 0.344674 0.157 Uiso 1 1 calc GR . . . .
H20B H 0.895914 0.649786 0.243547 0.157 Uiso 1 1 calc GR . . . .
H20C H 0.868604 0.633771 0.327571 0.157 Uiso 1 1 calc GR . . . .
C21 C 0.9160(3) 0.6920(2) 0.9648(12) 0.040(3) Uani 1 1 d . U . . .
C22 C 0.9421(3) 0.7141(3) 0.9902(13) 0.053(3) Uani 1 1 d . U . . .
C23 C 0.9456(3) 0.7303(3) 1.0975(14) 0.058(3) Uani 1 1 d . U . . .
H23 H 0.963187 0.745461 1.114015 0.070 Uiso 1 1 calc R . . . .
C24 C 0.9246(3) 0.7255(3) 1.1812(14) 0.062(4) Uani 1 1 d . U . . .
C25 C 0.8992(3) 0.7041(3) 1.1553(13) 0.057(3) Uani 1 1 d . U . . .
H25 H 0.884505 0.700652 1.211350 0.068 Uiso 1 1 calc R . . . .
C26 C 0.8944(3) 0.6870(3) 1.0471(13) 0.049(3) Uani 1 1 d . U . . .
C27 C 0.9655(3) 0.7198(3) 0.9064(15) 0.075(4) Uani 1 1 d . U . . .
H27A H 0.978789 0.717315 0.956556 0.112 Uiso 1 1 calc GR . . . .
H27B H 0.974007 0.738580 0.874702 0.112 Uiso 1 1 calc GR . . . .
H27C H 0.959163 0.707231 0.832246 0.112 Uiso 1 1 calc GR . . . .
C28 C 0.9287(4) 0.7442(3) 1.2951(14) 0.083(5) Uani 1 1 d . U . . .
H28A H 0.910935 0.740684 1.327001 0.124 Uiso 1 1 calc GR . . . .
H28B H 0.939414 0.763234 1.266665 0.124 Uiso 1 1 calc GR . . . .
H28C H 0.938404 0.740882 1.365162 0.124 Uiso 1 1 calc GR . . . .
C29 C 0.8662(3) 0.6635(3) 1.0223(14) 0.064(4) Uani 1 1 d . U . . .
H29A H 0.859805 0.665846 0.937174 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.853813 0.663078 1.090212 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.866518 0.646426 1.023400 0.096 Uiso 1 1 calc GR . . . .
C30 C 0.8437(3) 0.5972(3) 0.5954(12) 0.045(3) Uani 1 1 d . U . . .
C31 C 0.8235(3) 0.5739(3) 0.5151(12) 0.044(3) Uani 1 1 d . U . . .
C32 C 0.7890(5) 0.5723(4) 0.225(3) 0.055(4) Uani 0.667 1 d D U P A 1
C32' C 0.7473(5) 0.5389(6) 0.229(3) 0.020(10) Uiso 0.333 1 d D U P B 2
C33 C 0.7686(6) 0.5668(5) 0.321(2) 0.056(4) Uani 0.667 1 d D U P A 1
C33' C 0.7674(8) 0.5449(8) 0.139(4) 0.036(13) Uiso 0.333 1 d D U P B 2
C34 C 0.7453(4) 0.5405(4) 0.293(2) 0.051(4) Uani 0.667 1 d D U P A 1
C34' C 0.7905(6) 0.5682(8) 0.178(3) 0.033(12) Uiso 0.333 1 d D U P B 2
C35 C 0.7517(4) 0.5299(4) 0.179(2) 0.051(4) Uani 0.667 1 d D U P A 1
C35' C 0.7844(6) 0.5770(6) 0.292(3) 0.031(10) Uiso 0.333 1 d D U P B 2
C36 C 0.7784(5) 0.5500(5) 0.135(2) 0.058(5) Uani 0.667 1 d D U P A 1
C36' C 0.7576(6) 0.5592(8) 0.321(3) 0.022(10) Uiso 0.333 1 d D U P B 2
C37 C 0.8153(5) 0.5975(5) 0.205(3) 0.089(8) Uani 0.667 1 d . U P A 1
H37A H 0.823225 0.605587 0.289172 0.133 Uiso 0.667 1 calc R . P A 1
H37B H 0.812513 0.610401 0.153238 0.133 Uiso 0.667 1 calc R . P A 1
H37C H 0.827794 0.593120 0.158227 0.133 Uiso 0.667 1 calc R . P A 1
C37' C 0.7168(5) 0.5183(7) 0.206(3) 0.064(12) Uiso 0.333 1 d D U P B 2
H37D H 0.710637 0.523335 0.127610 0.095 Uiso 0.333 1 calc R . P B 2
H37E H 0.706242 0.518583 0.281240 0.095 Uiso 0.333 1 calc R . P B 2
H37F H 0.714322 0.500034 0.196194 0.095 Uiso 0.333 1 calc R . P B 2
C38 C 0.7683(6) 0.5851(5) 0.421(2) 0.088(8) Uani 0.667 1 d . U P A 1
H38A H 0.756414 0.574346 0.492336 0.132 Uiso 0.667 1 calc R . P A 1
H38B H 0.761460 0.596410 0.382578 0.132 Uiso 0.667 1 calc R . P A 1
H38C H 0.786827 0.596865 0.453395 0.132 Uiso 0.667 1 calc R . P A 1
C38' C 0.7653(8) 0.5314(9) 0.006(3) 0.071(13) Uiso 0.333 1 d D U P B 2
H38D H 0.765826 0.543533 -0.063737 0.106 Uiso 0.333 1 calc R . P B 2
H38E H 0.748060 0.514104 0.001092 0.106 Uiso 0.333 1 calc R . P B 2
H38F H 0.780539 0.528114 -0.004334 0.106 Uiso 0.333 1 calc R . P B 2
C39 C 0.7177(4) 0.5289(6) 0.351(3) 0.092(8) Uani 0.667 1 d . U P A 1
H39A H 0.708049 0.509002 0.343094 0.138 Uiso 0.667 1 calc R . P A 1
H39B H 0.707466 0.536113 0.305705 0.138 Uiso 0.667 1 calc R . P A 1
H39C H 0.719356 0.533885 0.443491 0.138 Uiso 0.667 1 calc R . P A 1
C39' C 0.8169(7) 0.5822(8) 0.096(3) 0.060(12) Uiso 0.333 1 d D U P B 2
H39D H 0.819971 0.599838 0.064923 0.090 Uiso 0.333 1 calc R . P B 2
H39E H 0.815020 0.570608 0.021196 0.090 Uiso 0.333 1 calc R . P B 2
H39F H 0.832360 0.584880 0.149370 0.090 Uiso 0.333 1 calc R . P B 2
C40 C 0.7315(5) 0.5045(5) 0.107(2) 0.083(7) Uani 0.667 1 d . U P A 1
H40A H 0.741218 0.496813 0.060836 0.125 Uiso 0.667 1 calc R . P A 1
H40B H 0.721497 0.509220 0.043834 0.125 Uiso 0.667 1 calc R . P A 1
H40C H 0.718618 0.491108 0.168722 0.125 Uiso 0.667 1 calc R . P A 1
C40' C 0.8035(6) 0.6048(6) 0.356(3) 0.072(13) Uiso 0.333 1 d D U P B 2
H40D H 0.820450 0.605486 0.382533 0.108 Uiso 0.333 1 calc R . P B 2
H40E H 0.794532 0.607076 0.432347 0.108 Uiso 0.333 1 calc R . P B 2
H40F H 0.807674 0.619445 0.293499 0.108 Uiso 0.333 1 calc R . P B 2
C41 C 0.7915(5) 0.5479(5) 0.014(2) 0.074(6) Uani 0.667 1 d . U P A 1
H41A H 0.811259 0.557144 0.026778 0.111 Uiso 0.667 1 calc R . P A 1
H41B H 0.787285 0.556629 -0.057652 0.111 Uiso 0.667 1 calc R . P A 1
H41C H 0.784625 0.528721 -0.006689 0.111 Uiso 0.667 1 calc R . P A 1
C41' C 0.7420(6) 0.5619(7) 0.439(3) 0.063(12) Uiso 0.333 1 d D U P B 2
H41D H 0.751297 0.562093 0.519465 0.094 Uiso 0.333 1 calc R . P B 2
H41E H 0.723375 0.546468 0.439632 0.094 Uiso 0.333 1 calc R . P B 2
H41F H 0.741590 0.578941 0.431330 0.094 Uiso 0.333 1 calc R . P B 2
C42 C 0.7635(9) 0.5025(10) 0.591(4) 0.067(6) Uani 0.5 1 d D U P A 1
C42' C 0.7572(5) 0.5030(9) 0.587(4) 0.045(7) Uani 0.5 1 d D U P C 2
C43 C 0.7838(6) 0.4976(7) 0.554(4) 0.069(6) Uani 0.5 1 d D U P A 1
C43' C 0.7450(7) 0.4818(6) 0.487(3) 0.069(8) Uani 0.5 1 d D U P C 2
C44 C 0.7748(7) 0.4806(10) 0.448(4) 0.069(6) Uani 0.5 1 d D U P A 1
C44' C 0.7655(8) 0.4758(10) 0.437(5) 0.095(11) Uani 0.5 1 d D U P C 2
C45 C 0.7493(6) 0.4759(6) 0.416(3) 0.059(6) Uani 0.5 1 d D U P A 1
C45' C 0.7897(7) 0.4922(7) 0.516(3) 0.073(8) Uani 0.5 1 d D U P C 2
C46 C 0.7427(6) 0.4903(8) 0.502(4) 0.064(6) Uani 0.5 1 d D U P A 1
C46' C 0.7849(5) 0.5088(6) 0.610(2) 0.049(6) Uani 0.5 1 d D U P C 2
C47 C 0.7608(12) 0.5170(10) 0.706(4) 0.138(18) Uani 0.5 1 d . U P A 1
H47A H 0.743366 0.516617 0.702212 0.206 Uiso 0.5 1 calc R . P A 1
H47B H 0.761534 0.507874 0.786163 0.206 Uiso 0.5 1 calc R . P A 1
H47C H 0.775758 0.535899 0.706633 0.206 Uiso 0.5 1 calc R . P A 1
C47' C 0.7433(5) 0.5144(8) 0.664(3) 0.069(10) Uani 0.5 1 d D U P C 2
H47D H 0.724811 0.507408 0.629571 0.104 Uiso 0.5 1 calc R . P C 2
H47E H 0.742325 0.509048 0.754885 0.104 Uiso 0.5 1 calc R . P C 2
H47F H 0.753427 0.534306 0.656817 0.104 Uiso 0.5 1 calc R . P C 2
C48 C 0.8103(8) 0.5057(10) 0.609(6) 0.163(19) Uani 0.5 1 d . U P A 1
H48A H 0.819575 0.498442 0.556049 0.245 Uiso 0.5 1 calc R . P A 1
H48B H 0.821296 0.525604 0.612039 0.245 Uiso 0.5 1 calc R . P A 1
H48C H 0.807984 0.498430 0.698034 0.245 Uiso 0.5 1 calc R . P A 1
C48' C 0.7163(7) 0.4669(7) 0.449(4) 0.112(13) Uani 0.5 1 d D U P C 2
H48D H 0.706347 0.474352 0.494523 0.168 Uiso 0.5 1 calc R . P C 2
H48E H 0.714877 0.468635 0.354698 0.168 Uiso 0.5 1 calc R . P C 2
H48F H 0.708508 0.447578 0.471322 0.168 Uiso 0.5 1 calc R . P C 2
C49 C 0.7862(11) 0.4657(10) 0.377(5) 0.119(14) Uani 0.5 1 d . U P A 1
H49A H 0.804489 0.471315 0.410402 0.179 Uiso 0.5 1 calc R . P A 1
H49B H 0.774388 0.446087 0.389806 0.179 Uiso 0.5 1 calc R . P A 1
H49C H 0.787391 0.469951 0.283897 0.179 Uiso 0.5 1 calc R . P A 1
C49' C 0.7576(13) 0.4536(7) 0.343(4) 0.17(2) Uani 0.5 1 d D U P C 2
H49D H 0.739317 0.447824 0.310112 0.253 Uiso 0.5 1 calc R . P C 2
H49E H 0.770600 0.459990 0.270722 0.253 Uiso 0.5 1 calc R . P C 2
H49F H 0.757708 0.438209 0.386035 0.253 Uiso 0.5 1 calc R . P C 2
C50 C 0.7293(10) 0.4574(7) 0.307(5) 0.145(18) Uani 0.5 1 d . U P A 1
H50A H 0.737831 0.448979 0.257071 0.218 Uiso 0.5 1 calc R . P A 1
H50B H 0.712437 0.443162 0.347023 0.218 Uiso 0.5 1 calc R . P A 1
H50C H 0.725049 0.468520 0.249177 0.218 Uiso 0.5 1 calc R . P A 1
C50' C 0.8137(8) 0.4891(9) 0.500(4) 0.153(18) Uani 0.5 1 d D U P C 2
H50D H 0.828076 0.501474 0.559606 0.230 Uiso 0.5 1 calc R . P C 2
H50E H 0.808840 0.470289 0.518943 0.230 Uiso 0.5 1 calc R . P C 2
H50F H 0.820290 0.493584 0.410032 0.230 Uiso 0.5 1 calc R . P C 2
C51 C 0.7123(7) 0.4834(11) 0.500(6) 0.141(19) Uani 0.5 1 d . U P A 1
H51A H 0.709655 0.494693 0.563674 0.212 Uiso 0.5 1 calc R . P A 1
H51B H 0.707697 0.487018 0.412709 0.212 Uiso 0.5 1 calc R . P A 1
H51C H 0.700372 0.464111 0.521123 0.212 Uiso 0.5 1 calc R . P A 1
C51' C 0.8038(5) 0.5249(6) 0.713(2) 0.065(8) Uani 0.5 1 d D U P C 2
H51D H 0.821021 0.524989 0.701531 0.097 Uiso 0.5 1 calc R . P C 2
H51E H 0.807181 0.543591 0.709459 0.097 Uiso 0.5 1 calc R . P C 2
H51F H 0.795885 0.516832 0.797645 0.097 Uiso 0.5 1 calc R . P C 2
C52 C 0.8197(3) 0.5124(3) 0.1349(13) 0.047(3) Uani 1 1 d . U . . .
C53 C 0.8062(3) 0.4925(3) 0.0401(13) 0.055(3) Uani 1 1 d . U . . .
C54 C 0.8222(3) 0.4885(3) -0.0483(12) 0.053(3) Uani 1 1 d . U . . .
H54 H 0.813260 0.474638 -0.111924 0.064 Uiso 1 1 calc R . . . .
C55 C 0.8504(3) 0.5033(3) -0.0502(13) 0.056(3) Uani 1 1 d . U . . .
C56 C 0.8624(3) 0.5214(3) 0.0494(13) 0.054(3) Uani 1 1 d . U . . .
H56 H 0.881700 0.530728 0.055182 0.065 Uiso 1 1 calc R . . . .
C57 C 0.8484(3) 0.5272(3) 0.1421(13) 0.053(3) Uani 1 1 d . U . . .
C58 C 0.7760(3) 0.4762(3) 0.0303(16) 0.076(5) Uani 1 1 d . U . . .
H58A H 0.769953 0.457048 0.049836 0.114 Uiso 1 1 calc GR . . . .
H58B H 0.770317 0.477588 -0.058022 0.114 Uiso 1 1 calc GR . . . .
H58C H 0.767801 0.483048 0.092724 0.114 Uiso 1 1 calc GR . . . .
C59 C 0.8663(4) 0.4980(3) -0.1529(16) 0.085(5) Uani 1 1 d . U . . .
H59A H 0.854135 0.481139 -0.199307 0.128 Uiso 1 1 calc GR . . . .
H59B H 0.880950 0.496262 -0.111270 0.128 Uiso 1 1 calc GR . . . .
H59C H 0.874268 0.513237 -0.214566 0.128 Uiso 1 1 calc GR . . . .
C60 C 0.8627(3) 0.5478(3) 0.2479(14) 0.067(4) Uani 1 1 d . U . . .
H60A H 0.859324 0.563072 0.236234 0.100 Uiso 1 1 calc GR . . . .
H60B H 0.882281 0.554552 0.243714 0.100 Uiso 1 1 calc GR . . . .
H60C H 0.855637 0.539315 0.332806 0.100 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
O1 U1 O2 82.0(3) . . ?
O1 U1 O3 147.7(3) . . ?
O1 U1 C1 122.3(3) . . ?
O1 U1 C2 119.3(4) . . ?
O1 U1 C3 90.2(4) . . ?
O1 U1 C4 75.0(3) . . ?
O1 U1 C5 93.7(3) . . ?
O1 U1 C11 126.5(3) . . ?
O1 U1 C12 103.4(4) . . ?
O1 U1 C13 78.3(4) . . ?
O1 U1 C14 86.8(4) . . ?
O2 U1 O3 65.7(3) . . ?
O2 U1 C1 122.5(4) . . ?
O2 U1 C2 93.7(4) . . ?
O2 U1 C3 84.8(3) . . ?
O2 U1 C4 107.0(3) . . ?
O2 U1 C5 133.1(3) . . ?
O2 U1 C11 106.7(4) . . ?
O2 U1 C12 86.8(4) . . ?
O2 U1 C13 100.6(4) . . ?
O2 U1 C14 129.6(4) . . ?
O3 U1 C1 78.6(3) . . ?
O3 U1 C2 65.9(3) . . ?
O3 U1 C3 87.5(4) . . ?
O3 U1 C4 113.8(3) . . ?
O3 U1 C5 108.4(3) . . ?
O3 U1 C11 66.6(3) . . ?
O3 U1 C12 75.5(4) . . ?
O3 U1 C13 106.2(4) . . ?
O3 U1 C14 112.9(4) . . ?
C1 U1 C2 29.0(4) . . ?
C1 U1 C3 48.7(4) . . ?
C1 U1 C4 49.1(4) . . ?
C1 U1 C5 30.0(4) . . ?
C1 U1 C11 97.6(4) . . ?
C1 U1 C14 105.0(5) . . ?
C2 U1 C11 112.8(4) . . ?
C2 U1 C14 133.6(5) . . ?
C3 U1 C2 29.6(4) . . ?
C3 U1 C4 29.3(4) . . ?
C3 U1 C11 142.3(4) . . ?
C3 U1 C14 144.5(4) . . ?
C4 U1 C2 48.5(4) . . ?
C4 U1 C11 142.2(4) . . ?
C4 U1 C14 117.2(4) . . ?
C5 U1 C2 48.3(4) . . ?
C5 U1 C3 48.5(4) . . ?
C5 U1 C4 29.5(3) . . ?
C5 U1 C11 112.8(4) . . ?
C5 U1 C14 96.4(4) . . ?
C11 U1 C14 46.4(4) . . ?
C12 U1 C1 126.8(4) . . ?
C12 U1 C2 136.9(4) . . ?
C12 U1 C3 162.8(4) . . ?
C12 U1 C4 165.5(4) . . ?
C12 U1 C5 138.7(4) . . ?
C12 U1 C11 29.3(4) . . ?
C12 U1 C14 48.5(4) . . ?
C13 U1 C1 133.0(4) . . ?
C13 U1 C2 158.9(4) . . ?
C13 U1 C3 166.3(5) . . ?
C13 U1 C4 138.0(4) . . ?
C13 U1 C5 124.3(5) . . ?
C13 U1 C11 48.2(4) . . ?
C13 U1 C12 30.8(4) . . ?
C13 U1 C14 29.0(4) . . ?
O4 U2 C32 82.2(6) . . ?
O4 U2 C33 68.5(5) . . ?
O4 U2 C34 90.3(5) . . ?
O4 U2 C35 118.7(5) . . ?
O4 U2 C36 112.8(5) . . ?
O4 U2 C42 70.1(7) . . ?
O4 U2 C43 81.4(8) . . ?
O4 U2 C44 111.0(8) . . ?
O4 U2 C46 91.9(7) . . ?
O5 U2 O4 52.6(3) . . ?
O5 U2 C32 80.4(5) . . ?
O5 U2 C33 93.2(6) . . ?
O5 U2 C34 123.8(5) . . ?
O5 U2 C35 130.6(5) . . ?
O5 U2 C36 101.4(5) . . ?
O5 U2 C42 103.7(8) . . ?
O5 U2 C43 91.3(6) . . ?
O5 U2 C44 110.6(7) . . ?
O5 U2 C46 132.7(8) . . ?
O6 U2 O4 136.5(3) . . ?
O6 U2 O5 84.2(3) . . ?
O6 U2 C32 96.8(7) . . ?
O6 U2 C33 125.8(6) . . ?
O6 U2 C34 122.6(6) . . ?
O6 U2 C35 91.8(5) . . ?
O6 U2 C36 77.0(6) . . ?
O6 U2 C42 123.7(8) . . ?
O6 U2 C43 96.6(9) . . ?
O6 U2 C44 76.6(7) . . ?
O6 U2 C46 119.1(7) . . ?
C32 U2 C33 30.5(4) . . ?
C32 U2 C34 50.8(7) . . ?
C32 U2 C36 30.7(4) . . ?
C32 U2 C42 139.4(10) . . ?
C32 U2 C46 130.1(9) . . ?
C33 U2 C42 109.5(10) . . ?
C33 U2 C46 101.9(9) . . ?
C34 U2 C33 30.7(4) . . ?
C34 U2 C42 99.1(10) . . ?
C34 U2 C46 80.0(8) . . ?
C35 U2 C32 51.1(7) . . ?
C35 U2 C33 50.9(7) . . ?
C35 U2 C34 31.0(4) . . ?
C35 U2 C36 31.0(4) . . ?
C35 U2 C42 118.8(9) . . ?
C35 U2 C44 116.2(9) . . ?
C35 U2 C46 91.8(9) . . ?
C36 U2 C33 50.5(7) . . ?
C36 U2 C34 50.9(7) . . ?
C36 U2 C42 148.8(10) . . ?
C36 U2 C46 122.8(9) . . ?
C43 U2 C32 163.4(10) . . ?
C43 U2 C33 137.6(10) . . ?
C43 U2 C34 127.0(9) . . ?
C43 U2 C35 137.9(7) . . ?
C43 U2 C36 164.9(8) . . ?
C43 U2 C42 29.2(6) . . ?
C43 U2 C44 29.7(6) . . ?
C43 U2 C46 48.5(8) . . ?
C44 U2 C32 166.1(9) . . ?
C44 U2 C33 149.8(9) . . ?
C44 U2 C34 122.6(8) . . ?
C44 U2 C36 135.6(9) . . ?
C44 U2 C42 48.1(9) . . ?
C44 U2 C46 48.2(9) . . ?
C46 U2 C42 29.1(5) . . ?
O2 S1 C30 99.5(6) . . ?
C21 O1 U1 178.2(7) . . ?
S1 O2 U1 130.7(5) . . ?
C30 O3 U1 123.5(7) . . ?
C31 O4 U2 92.1(7) . . ?
C31 O5 U2 94.0(7) . . ?
C52 O6 U2 176.2(8) . . ?
C2 C1 U1 77.6(7) . . ?
C2 C1 C5 107.9(12) . . ?
C2 C1 C6 124.3(14) . . ?
C5 C1 U1 75.7(7) . . ?
C5 C1 C6 126.7(13) . . ?
C6 C1 U1 122.4(8) . . ?
C1 C2 U1 73.4(7) . . ?
C1 C2 C3 108.3(12) . . ?
C1 C2 C7 125.2(15) . . ?
C3 C2 U1 74.3(7) . . ?
C3 C2 C7 125.7(15) . . ?
C7 C2 U1 126.3(9) . . ?
C2 C3 U1 76.2(7) . . ?
C2 C3 C8 125.2(14) . . ?
C4 C3 U1 75.4(7) . . ?
C4 C3 C2 108.1(12) . . ?
C4 C3 C8 126.6(15) . . ?
C8 C3 U1 118.2(9) . . ?
C3 C4 U1 75.3(7) . . ?
C3 C4 C5 107.8(11) . . ?
C3 C4 C9 124.2(13) . . ?
C5 C4 U1 74.8(7) . . ?
C5 C4 C9 127.5(13) . . ?
C9 C4 U1 122.3(8) . . ?
C1 C5 U1 74.3(6) . . ?
C1 C5 C10 125.9(12) . . ?
C4 C5 U1 75.7(6) . . ?
C4 C5 C1 107.8(11) . . ?
C4 C5 C10 126.2(12) . . ?
C10 C5 U1 118.1(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 73.0(7) . . ?
C12 C11 C20 125.0(14) . . ?
C15 C11 U1 77.6(8) . . ?
C15 C11 C12 109.3(13) . . ?
C15 C11 C20 125.1(15) . . ?
C20 C11 U1 123.0(9) . . ?
C11 C12 U1 77.8(7) . . ?
C11 C12 C13 104.8(12) . . ?
C11 C12 C16 127.5(17) . . ?
C13 C12 U1 74.1(7) . . ?
C13 C12 C16 127.4(17) . . ?
C16 C12 U1 117.9(10) . . ?
C12 C13 U1 75.1(7) . . ?
C12 C13 C17 127.3(19) . . ?
C14 C13 U1 78.8(8) . . ?
C14 C13 C12 106.7(13) . . ?
C14 C13 C17 126(2) . . ?
C17 C13 U1 116.5(10) . . ?
C13 C14 U1 72.2(8) . . ?
C13 C14 C18 127.7(18) . . ?
C15 C14 U1 77.4(9) . . ?
C15 C14 C13 108.8(14) . . ?
C15 C14 C18 122.3(18) . . ?
C18 C14 U1 126.8(10) . . ?
C11 C15 U1 74.7(8) . . ?
C11 C15 C19 122.2(17) . . ?
C14 C15 U1 75.1(9) . . ?
C14 C15 C11 110.4(14) . . ?
C14 C15 C19 125.8(17) . . ?
C19 C15 U1 128.9(10) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 121.4(12) . . ?
O1 C21 C26 119.1(11) . . ?
C26 C21 C22 119.5(12) . . ?
C21 C22 C27 121.1(12) . . ?
C23 C22 C21 118.6(14) . . ?
C23 C22 C27 120.3(13) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(14) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C28 121.8(15) . . ?
C25 C24 C23 118.5(13) . . ?
C25 C24 C28 119.6(15) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(14) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.5(13) . . ?
C21 C26 C29 120.9(12) . . ?
C25 C26 C29 119.6(13) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 S1 120.6(9) . . ?
O3 C30 C31 122.4(11) . . ?
C31 C30 S1 117.0(10) . . ?
O4 C31 U2 61.7(6) . . ?
O4 C31 O5 121.2(12) . . ?
O4 C31 C30 118.4(12) . . ?
O5 C31 U2 59.5(6) . . ?
O5 C31 C30 120.4(11) . . ?
C30 C31 U2 179.8(15) . . ?
C33 C32 U2 75.5(14) . . ?
C33 C32 C36 108.2(17) . . ?
C33 C32 C37 129(2) . . ?
C36 C32 U2 74.9(13) . . ?
C36 C32 C37 123(3) . . ?
C37 C32 U2 121.6(16) . . ?
C33' C32' U2 76(2) . . ?
C33' C32' C36' 108.0(10) . . ?
C33' C32' C37' 124(3) . . ?
C36' C32' U2 77(2) . . ?
C36' C32' C37' 126(3) . . ?
C37' C32' U2 127(2) . . ?
C32 C33 U2 74.0(14) . . ?
C32 C33 C34 108.5(17) . . ?
C32 C33 C38 128(2) . . ?
C34 C33 U2 74.3(11) . . ?
C34 C33 C38 123(3) . . ?
C38 C33 U2 124.5(16) . . ?
C32' C33' U2 76(2) . . ?
C32' C33' C34' 108.0(9) . . ?
C32' C33' C38' 129(3) . . ?
C34' C33' U2 75(3) . . ?
C34' C33' C38' 123(3) . . ?
C38' C33' U2 122(3) . . ?
C33 C34 U2 75.0(12) . . ?
C33 C34 C35 107.3(16) . . ?
C33 C34 C39 127(2) . . ?
C35 C34 U2 72.9(10) . . ?
C35 C34 C39 125(2) . . ?
C39 C34 U2 127.4(16) . . ?
C33' C34' U2 77(2) . . ?
C33' C34' C39' 123(3) . . ?
C35' C34' U2 76(2) . . ?
C35' C34' C33' 107.9(9) . . ?
C35' C34' C39' 129(3) . . ?
C39' C34' U2 118(3) . . ?
C34 C35 U2 76.1(10) . . ?
C34 C35 C40 125(2) . . ?
C36 C35 U2 76.0(12) . . ?
C36 C35 C34 108.2(16) . . ?
C36 C35 C40 126(2) . . ?
C40 C35 U2 123.1(15) . . ?
C34' C35' U2 75(2) . . ?
C34' C35' C36' 108.0(10) . . ?
C34' C35' C40' 124(3) . . ?
C36' C35' U2 78(2) . . ?
C36' C35' C40' 127(3) . . ?
C40' C35' U2 122(3) . . ?
C32 C36 U2 74.4(13) . . ?
C32 C36 C35 107.7(16) . . ?
C32 C36 C41 127(2) . . ?
C35 C36 U2 73.1(12) . . ?
C35 C36 C41 125(2) . . ?
C41 C36 U2 120.3(17) . . ?
C32' C36' U2 75(2) . . ?
C32' C36' C35' 108.0(9) . . ?
C32' C36' C41' 127(3) . . ?
C35' C36' U2 74(2) . . ?
C35' C36' C41' 125(3) . . ?
C41' C36' U2 117(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32' C37' H37D 109.5 . . ?
C32' C37' H37E 109.5 . . ?
C32' C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33' C38' H38D 109.5 . . ?
C33' C38' H38E 109.5 . . ?
C33' C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34' C39' H39D 109.5 . . ?
C34' C39' H39E 109.5 . . ?
C34' C39' H39F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35' C40' H40D 109.5 . . ?
C35' C40' H40E 109.5 . . ?
C35' C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36' C41' H41D 109.5 . . ?
C36' C41' H41E 109.5 . . ?
C36' C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C43 C42 U2 72(3) . . ?
C43 C42 C46 107.9(9) . . ?
C43 C42 C47 132(4) . . ?
C46 C42 U2 75(3) . . ?
C46 C42 C47 121(4) . . ?
C47 C42 U2 121(3) . . ?
C43' C42' U2 77(2) . . ?
C43' C42' C47' 127(2) . . ?
C46' C42' U2 75.5(19) . . ?
C46' C42' C43' 108.1(19) . . ?
C46' C42' C47' 125(2) . . ?
C47' C42' U2 119(3) . . ?
C42 C43 U2 79(3) . . ?
C42 C43 C44 108.1(9) . . ?
C42 C43 C48 132(4) . . ?
C44 C43 U2 77(3) . . ?
C44 C43 C48 120(4) . . ?
C48 C43 U2 114(3) . . ?
C42' C43' U2 73(2) . . ?
C44' C43' U2 73(3) . . ?
C44' C43' C42' 110(2) . . ?
C44' C43' C48' 124(3) . . ?
C48' C43' U2 124(3) . . ?
C48' C43' C42' 127(3) . . ?
C43 C44 U2 74(2) . . ?
C43 C44 C49 132(4) . . ?
C45 C44 U2 78(2) . . ?
C45 C44 C43 107.9(11) . . ?
C45 C44 C49 119(4) . . ?
C49 C44 U2 120(3) . . ?
C43' C44' U2 77(2) . . ?
C43' C44' C49' 120(3) . . ?
C45' C44' U2 74(2) . . ?
C45' C44' C43' 105(2) . . ?
C45' C44' C49' 134(4) . . ?
C49' C44' U2 123(4) . . ?
C44 C45 U2 73(2) . . ?
C44 C45 C50 130(3) . . ?
C46 C45 U2 75.0(19) . . ?
C46 C45 C44 108.1(10) . . ?
C46 C45 C50 122(3) . . ?
C50 C45 U2 119(2) . . ?
C44' C45' U2 76(2) . . ?
C44' C45' C46' 111(2) . . ?
C44' C45' C50' 120(3) . . ?
C46' C45' U2 76.2(15) . . ?
C46' C45' C50' 129(3) . . ?
C50' C45' U2 118(2) . . ?
C42 C46 U2 76(3) . . ?
C42 C46 C51 134(3) . . ?
C45 C46 U2 76.0(18) . . ?
C45 C46 C42 107.8(11) . . ?
C45 C46 C51 116(3) . . ?
C51 C46 U2 127(3) . . ?
C42' C46' U2 74(2) . . ?
C42' C46' C45' 106.2(18) . . ?
C42' C46' C51' 129(2) . . ?
C45' C46' U2 73.3(16) . . ?
C51' C46' U2 123.2(19) . . ?
C51' C46' C45' 124(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42' C47' H47D 109.5 . . ?
C42' C47' H47E 109.5 . . ?
C42' C47' H47F 109.5 . . ?
H47D C47' H47E 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43' C48' H48D 109.5 . . ?
C43' C48' H48E 109.5 . . ?
C43' C48' H48F 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44' C49' H49D 109.5 . . ?
C44' C49' H49E 109.5 . . ?
C44' C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45' C50' H50D 109.5 . . ?
C45' C50' H50E 109.5 . . ?
C45' C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46' C51' H51D 109.5 . . ?
C46' C51' H51E 109.5 . . ?
C46' C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
O6 C52 C53 120.8(11) . . ?
O6 C52 C57 117.6(11) . . ?
C53 C52 C57 121.5(12) . . ?
C52 C53 C58 123.3(12) . . ?
C54 C53 C52 116.8(13) . . ?
C54 C53 C58 119.9(13) . . ?
C53 C54 H54 117.8 . . ?
C53 C54 C55 124.3(13) . . ?
C55 C54 H54 117.8 . . ?
C54 C55 C59 120.8(14) . . ?
C56 C55 C54 115.6(12) . . ?
C56 C55 C59 123.5(14) . . ?
C55 C56 H56 117.7 . . ?
C55 C56 C57 124.7(13) . . ?
C57 C56 H56 117.7 . . ?
C52 C57 C60 120.7(12) . . ?
C56 C57 C52 116.8(13) . . ?
C56 C57 C60 122.5(12) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 O1 2.106(7) . ?
U1 O2 2.338(8) . ?
U1 O3 2.486(8) . ?
U1 C1 2.753(12) . ?
U1 C2 2.804(12) . ?
U1 C3 2.780(12) . ?
U1 C4 2.782(11) . ?
U1 C5 2.770(11) . ?
U1 C11 2.809(12) . ?
U1 C12 2.748(12) . ?
U1 C13 2.735(12) . ?
U1 C14 2.818(14) . ?
U2 O4 2.492(8) . ?
U2 O5 2.444(8) . ?
U2 O6 2.097(8) . ?
U2 C32 2.71(3) . ?
U2 C33 2.73(2) . ?
U2 C34 2.72(2) . ?
U2 C35 2.677(19) . ?
U2 C36 2.72(3) . ?
U2 C42 2.75(5) . ?
U2 C43 2.66(4) . ?
U2 C44 2.69(5) . ?
U2 C46 2.74(4) . ?
S1 O2 1.551(9) . ?
S1 C30 1.683(13) . ?
O1 C21 1.373(13) . ?
O3 C30 1.266(14) . ?
O4 C31 1.250(14) . ?
O5 C31 1.262(14) . ?
O6 C52 1.390(14) . ?
C1 C2 1.392(18) . ?
C1 C5 1.432(17) . ?
C1 C6 1.484(18) . ?
C2 C3 1.424(19) . ?
C2 C7 1.508(19) . ?
C3 C4 1.407(18) . ?
C3 C8 1.511(19) . ?
C4 C5 1.413(17) . ?
C4 C9 1.500(18) . ?
C5 C10 1.523(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.405(19) . ?
C11 C15 1.353(19) . ?
C11 C20 1.518(19) . ?
C12 C13 1.46(2) . ?
C12 C16 1.50(2) . ?
C13 C14 1.39(2) . ?
C13 C17 1.51(2) . ?
C14 C15 1.34(2) . ?
C14 C18 1.54(2) . ?
C15 C19 1.55(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.403(17) . ?
C21 C26 1.396(17) . ?
C22 C23 1.386(18) . ?
C22 C27 1.475(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 C25 1.368(19) . ?
C24 C28 1.520(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(18) . ?
C26 C29 1.507(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.491(17) . ?
C32 C33 1.43(2) . ?
C32 C36 1.437(19) . ?
C32 C37 1.47(3) . ?
C32' C33' 1.37(3) . ?
C32' C36' 1.38(3) . ?
C32' C37' 1.54(3) . ?
C33 C34 1.441(19) . ?
C33 C38 1.47(3) . ?
C33' C34' 1.38(3) . ?
C33' C38' 1.54(3) . ?
C34 C35 1.443(18) . ?
C34 C39 1.49(3) . ?
C34' C35' 1.38(3) . ?
C34' C39' 1.55(3) . ?
C35 C36 1.440(19) . ?
C35 C40 1.51(3) . ?
C35' C36' 1.38(3) . ?
C35' C40' 1.54(3) . ?
C36 C41 1.48(3) . ?
C36' C41' 1.54(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42 C43 1.37(2) . ?
C42 C46 1.38(2) . ?
C42 C47 1.49(4) . ?
C42' C43' 1.46(2) . ?
C42' C46' 1.45(2) . ?
C42' C47' 1.47(2) . ?
C43 C44 1.37(2) . ?
C43 C48 1.45(4) . ?
C43' C44' 1.46(2) . ?
C43' C48' 1.46(3) . ?
C44 C45 1.37(2) . ?
C44 C49 1.49(4) . ?
C44' C45' 1.46(2) . ?
C44' C49' 1.47(3) . ?
C45 C46 1.37(2) . ?
C45 C50 1.57(4) . ?
C45' C46' 1.46(2) . ?
C45' C50' 1.46(2) . ?
C46 C51 1.57(4) . ?
C46' C51' 1.46(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52 C53 1.393(18) . ?
C52 C57 1.413(17) . ?
C53 C54 1.382(18) . ?
C53 C58 1.486(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(19) . ?
C55 C56 1.366(19) . ?
C55 C59 1.512(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(18) . ?
C57 C60 1.503(19) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
