# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2220200'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_3                   
;
PROBLEM: Atom C8              has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Caused by slight rotational disorder of the Cp* ligand about
the U---centroid axis.
;
# end Validation Reply Form
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H53 O2 U'
_chemical_formula_sum            'C36 H53 O2 U'
_chemical_formula_weight         755.81
_chemical_absolute_configuration ?
_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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   10.7675(3)
_cell_length_b                   17.3155(4)
_cell_length_c                   17.5438(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3270.95(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.28
_cell_measurement_theta_min      4.82
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    14.171
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.272
_diffrn_reflns_theta_min         3.586
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6521
_reflns_number_total             6638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0332
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
  C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.42256(2) 0.55053(2) 0.41707(2) 0.01621(4) Uani 1 1 d . . . . .
O1 O 0.4481(2) 0.45734(14) 0.49791(13) 0.0201(5) Uani 1 1 d . . . . .
C26 C 0.4165(4) 0.33078(19) 0.5510(2) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.5637(4) 0.4213(2) 0.61023(19) 0.0224(7) Uani 1 1 d . . . . .
C15 C 0.6281(4) 0.4947(2) 0.3416(2) 0.0283(8) Uani 1 1 d . . . . .
C21 C 0.4759(4) 0.4043(2) 0.5526(2) 0.0185(7) Uani 1 1 d . . . . .
O2 O 0.1959(4) 0.4594(3) 0.3007(2) 0.0593(11) Uani 1 1 d . . . . .
C23 C 0.5877(4) 0.3647(2) 0.66529(19) 0.0262(7) Uani 1 1 d . . . . .
H23 H 0.645478 0.376206 0.704588 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6527(4) 0.5740(3) 0.3521(2) 0.0285(8) Uani 1 1 d . . . . .
C25 C 0.4456(4) 0.2781(2) 0.6083(2) 0.0271(8) Uani 1 1 d . . . . .
H25 H 0.404613 0.229469 0.608280 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5720(4) 0.6161(2) 0.3032(2) 0.0259(7) Uani 1 1 d . . . . .
C32 C 0.3229(4) 0.3079(2) 0.4891(2) 0.0290(8) Uani 1 1 d . . . . .
C14 C 0.5324(4) 0.4872(2) 0.2877(2) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.2845(5) 0.6297(3) 0.5238(3) 0.0366(10) Uani 1 1 d . . . . .
C13 C 0.4969(4) 0.5638(2) 0.26440(19) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.5878(6) 0.7003(3) 0.2849(3) 0.0433(11) Uani 1 1 d . . . . .
H17A H 0.512025 0.719806 0.260659 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.658181 0.706855 0.250126 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.603378 0.729102 0.332026 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.4942(6) 0.4139(3) 0.2483(3) 0.0455(12) Uani 1 1 d . . . . .
H19A H 0.526960 0.369492 0.276457 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.527434 0.413620 0.196308 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.403390 0.410906 0.246485 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.5316(4) 0.2932(2) 0.6654(2) 0.0281(8) Uani 1 1 d . . . . .
C31 C 0.5637(5) 0.2321(2) 0.7244(2) 0.0374(10) Uani 1 1 d . . . . .
H31A H 0.617211 0.192826 0.701139 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.487260 0.207801 0.742867 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.607416 0.256311 0.767160 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.2994(6) 0.6925(3) 0.4097(4) 0.0556(16) Uani 1 1 d . . . . .
C18 C 0.4104(5) 0.5821(3) 0.1993(2) 0.0403(10) Uani 1 1 d . . . . .
H18A H 0.346919 0.541715 0.195395 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.457838 0.584363 0.151637 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.370342 0.632023 0.208421 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.6137(5) 0.5595(3) 0.5595(2) 0.0360(10) Uani 1 1 d . . . . .
H28A H 0.631957 0.539834 0.508337 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.666098 0.604594 0.569953 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.526083 0.574547 0.562417 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.2036(5) 0.6377(3) 0.4029(3) 0.0485(14) Uani 1 1 d . . . . .
C29 C 0.6168(6) 0.5321(3) 0.6977(2) 0.0408(11) Uani 1 1 d . . . . .
H29A H 0.528275 0.543887 0.703198 0.061 Uiso 1 1 calc GR . . . .
H29B H 0.665261 0.579739 0.702730 0.061 Uiso 1 1 calc GR . . . .
H29C H 0.641984 0.495468 0.737355 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.6984(5) 0.4286(3) 0.3774(3) 0.0448(12) Uani 1 1 d . . . . .
H20A H 0.780140 0.446602 0.394245 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.708741 0.387129 0.339885 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.651778 0.408960 0.421337 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.7795(5) 0.4768(3) 0.6111(3) 0.0426(11) Uani 1 1 d . . . . .
H30A H 0.803511 0.440519 0.651287 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.828590 0.524262 0.615897 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.794998 0.453383 0.561107 0.064 Uiso 1 1 calc GR . . . .
C1 C 0.1946(4) 0.5999(3) 0.4744(3) 0.0331(9) Uani 1 1 d . . . . .
C33 C 0.2110(4) 0.3615(3) 0.4904(3) 0.0364(10) Uani 1 1 d . . . . .
H33A H 0.167278 0.355928 0.539022 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.154854 0.348129 0.448448 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.238912 0.415069 0.484425 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.0904(5) 0.5478(4) 0.4982(4) 0.0531(12) Uani 1 1 d . . . . .
H6A H 0.062695 0.517349 0.454363 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.021147 0.579034 0.517324 0.080 Uiso 1 1 calc GR . . . .
H6C H 0.119334 0.513083 0.538594 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.6404(4) 0.4963(2) 0.6187(2) 0.0277(8) Uani 1 1 d . . . . .
C16 C 0.7600(5) 0.6102(4) 0.3941(3) 0.0507(14) Uani 1 1 d . . . . .
H16A H 0.728733 0.649813 0.429077 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.817109 0.633832 0.357452 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.804009 0.570341 0.423250 0.076 Uiso 1 1 calc GR . . . .
C34 C 0.3872(4) 0.3088(2) 0.4110(3) 0.0364(9) Uani 1 1 d . . . . .
H34A H 0.417159 0.361100 0.400012 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.327897 0.293056 0.371562 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.457533 0.272919 0.411505 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.3526(6) 0.6870(3) 0.4827(4) 0.0532(16) Uani 1 1 d . . . . .
C35 C 0.2719(6) 0.2257(3) 0.5014(3) 0.0500(14) Uani 1 1 d . . . . .
H35A H 0.340517 0.188568 0.499793 0.075 Uiso 1 1 calc GR . . . .
H35B H 0.211971 0.213473 0.461163 0.075 Uiso 1 1 calc GR . . . .
H35C H 0.230779 0.222846 0.551175 0.075 Uiso 1 1 calc GR . . . .
C36 C 0.2689(5) 0.4881(3) 0.3400(3) 0.0376(10) Uani 1 1 d . . . . .
C9 C 0.4546(7) 0.7370(4) 0.5154(6) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.532745 0.726199 0.488836 0.132 Uiso 1 1 calc GR . . . .
H9B H 0.464381 0.725790 0.569831 0.132 Uiso 1 1 calc GR . . . .
H9C H 0.432832 0.791577 0.508758 0.132 Uiso 1 1 calc GR . . . .
C10 C 0.2956(6) 0.6085(4) 0.6077(3) 0.0581(16) Uani 1 1 d . . . . .
H10A H 0.216974 0.619717 0.633625 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.362354 0.638756 0.631104 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.314456 0.553327 0.612468 0.087 Uiso 1 1 calc GR . . . .
C7 C 0.1097(7) 0.6330(6) 0.3391(4) 0.078(3) Uani 1 1 d . . . . .
H7A H 0.049684 0.675164 0.344199 0.117 Uiso 1 1 calc GR . . . .
H7B H 0.066140 0.583346 0.341680 0.117 Uiso 1 1 calc GR . . . .
H7C H 0.152464 0.637301 0.289930 0.117 Uiso 1 1 calc GR . . . .
C8 C 0.3203(9) 0.7554(4) 0.3514(6) 0.104(4) Uani 1 1 d . . . . .
H8A H 0.328828 0.732245 0.300672 0.156 Uiso 1 1 calc GR . . . .
H8B H 0.396203 0.783866 0.364037 0.156 Uiso 1 1 calc GR . . . .
H8C H 0.249404 0.790908 0.351588 0.156 Uiso 1 1 calc GR . . . .


_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 O1 2.166(2) . ?
U1 C15 2.754(4) . ?
U1 C11 2.758(4) . ?
U1 C12 2.804(4) . ?
U1 C14 2.784(4) . ?
U1 C5 2.756(4) . ?
U1 C13 2.805(3) . ?
U1 C3 2.797(4) . ?
U1 C2 2.810(4) . ?
U1 C1 2.788(4) . ?
U1 C4 2.734(5) . ?
U1 C36 2.394(5) . ?
O1 C21 1.363(4) . ?
C26 C21 1.424(5) . ?
C26 C25 1.393(5) . ?
C26 C32 1.534(5) . ?
C22 C21 1.415(5) . ?
C22 C23 1.400(5) . ?
C22 C27 1.546(5) . ?
C15 C11 1.411(6) . ?
C15 C14 1.405(6) . ?
C15 C20 1.509(5) . ?
O2 C36 1.158(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C11 C12 1.422(6) . ?
C11 C16 1.507(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(6) . ?
C12 C13 1.392(6) . ?
C12 C17 1.503(5) . ?
C32 C33 1.521(7) . ?
C32 C34 1.535(6) . ?
C32 C35 1.541(6) . ?
C14 C13 1.438(5) . ?
C14 C19 1.503(6) . ?
C5 C1 1.398(7) . ?
C5 C4 1.429(7) . ?
C5 C10 1.521(7) . ?
C13 C18 1.507(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 C31 1.520(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 C2 1.407(9) . ?
C3 C4 1.408(10) . ?
C3 C8 1.511(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.537(6) . ?
C2 C1 1.419(6) . ?
C2 C7 1.510(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.539(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C27 1.542(7) . ?
C1 C6 1.498(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 C9 1.512(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 C15 87.19(10) . . ?
O1 U1 C11 105.44(11) . . ?
O1 U1 C12 134.02(11) . . ?
O1 U1 C14 100.75(10) . . ?
O1 U1 C5 89.65(12) . . ?
O1 U1 C13 130.53(10) . . ?
O1 U1 C3 138.22(13) . . ?
O1 U1 C2 124.39(12) . . ?
O1 U1 C1 95.97(11) . . ?
O1 U1 C4 113.76(16) . . ?
O1 U1 C36 96.97(12) . . ?
C15 U1 C11 29.66(14) . . ?
C15 U1 C12 48.61(12) . . ?
C15 U1 C14 29.39(13) . . ?
C15 U1 C5 159.15(15) . . ?
C15 U1 C13 48.74(11) . . ?
C15 U1 C3 131.87(13) . . ?
C15 U1 C2 145.09(13) . . ?
C15 U1 C1 171.46(14) . . ?
C11 U1 C12 29.61(12) . . ?
C11 U1 C14 48.66(13) . . ?
C11 U1 C13 48.48(12) . . ?
C11 U1 C3 106.10(14) . . ?
C11 U1 C2 129.64(14) . . ?
C11 U1 C1 153.55(13) . . ?
C12 U1 C13 28.74(12) . . ?
C12 U1 C2 101.58(14) . . ?
C14 U1 C12 48.31(11) . . ?
C14 U1 C13 29.82(11) . . ?
C14 U1 C3 120.64(15) . . ?
C14 U1 C2 119.69(14) . . ?
C14 U1 C1 142.10(14) . . ?
C5 U1 C11 133.80(14) . . ?
C5 U1 C12 126.32(13) . . ?
C5 U1 C14 168.21(13) . . ?
C5 U1 C13 139.67(13) . . ?
C5 U1 C3 48.60(15) . . ?
C5 U1 C2 48.77(15) . . ?
C5 U1 C1 29.21(15) . . ?
C13 U1 C2 96.35(12) . . ?
C3 U1 C12 83.29(13) . . ?
C3 U1 C13 91.09(14) . . ?
C3 U1 C2 29.06(19) . . ?
C1 U1 C12 129.66(13) . . ?
C1 U1 C13 124.81(12) . . ?
C1 U1 C3 47.89(14) . . ?
C1 U1 C2 29.37(13) . . ?
C4 U1 C15 136.65(15) . . ?
C4 U1 C11 107.11(15) . . ?
C4 U1 C12 96.23(14) . . ?
C4 U1 C14 143.19(15) . . ?
C4 U1 C5 30.17(15) . . ?
C4 U1 C13 114.23(16) . . ?
C4 U1 C3 29.5(2) . . ?
C4 U1 C2 48.9(2) . . ?
C4 U1 C1 48.72(16) . . ?
C36 U1 C15 97.23(16) . . ?
C36 U1 C11 117.02(16) . . ?
C36 U1 C12 100.19(15) . . ?
C36 U1 C14 69.86(16) . . ?
C36 U1 C5 103.61(17) . . ?
C36 U1 C13 72.23(15) . . ?
C36 U1 C3 92.4(2) . . ?
C36 U1 C2 67.19(18) . . ?
C36 U1 C1 74.54(16) . . ?
C36 U1 C4 115.93(19) . . ?
C21 O1 U1 172.7(2) . . ?
C21 C26 C32 122.7(3) . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 C32 119.3(3) . . ?
C21 C22 C27 126.9(3) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C27 115.0(3) . . ?
C11 C15 U1 75.3(2) . . ?
C11 C15 C20 126.2(4) . . ?
C14 C15 U1 76.5(2) . . ?
C14 C15 C11 108.4(4) . . ?
C14 C15 C20 125.3(4) . . ?
C20 C15 U1 118.0(3) . . ?
O1 C21 C26 119.3(3) . . ?
O1 C21 C22 120.6(3) . . ?
C22 C21 C26 120.0(3) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.3(4) . . ?
C24 C23 H23 118.3 . . ?
C15 C11 U1 75.0(2) . . ?
C15 C11 C12 107.8(4) . . ?
C15 C11 C16 127.7(4) . . ?
C12 C11 U1 77.0(2) . . ?
C12 C11 C16 123.5(4) . . ?
C16 C11 U1 123.2(3) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 C26 123.1(4) . . ?
C24 C25 H25 118.4 . . ?
C11 C12 U1 73.4(2) . . ?
C11 C12 C17 123.8(4) . . ?
C13 C12 U1 75.6(2) . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 C17 126.3(4) . . ?
C17 C12 U1 127.6(3) . . ?
C26 C32 C34 109.5(4) . . ?
C26 C32 C35 111.9(3) . . ?
C33 C32 C26 110.6(3) . . ?
C33 C32 C34 111.3(4) . . ?
C33 C32 C35 106.2(4) . . ?
C34 C32 C35 107.2(4) . . ?
C15 C14 U1 74.1(2) . . ?
C15 C14 C13 107.6(4) . . ?
C15 C14 C19 126.0(4) . . ?
C13 C14 U1 75.9(2) . . ?
C13 C14 C19 125.1(4) . . ?
C19 C14 U1 126.3(3) . . ?
C1 C5 U1 76.7(2) . . ?
C1 C5 C4 107.4(5) . . ?
C1 C5 C10 124.4(5) . . ?
C4 C5 U1 74.1(3) . . ?
C4 C5 C10 128.0(6) . . ?
C10 C5 U1 119.7(3) . . ?
C12 C13 U1 75.6(2) . . ?
C12 C13 C14 107.8(3) . . ?
C12 C13 C18 126.3(4) . . ?
C14 C13 U1 74.3(2) . . ?
C14 C13 C18 125.0(4) . . ?
C18 C13 U1 124.4(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 C25 117.4(3) . . ?
C23 C24 C31 121.8(4) . . ?
C25 C24 C31 120.8(4) . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 U1 76.0(2) . . ?
C2 C3 C4 109.2(4) . . ?
C2 C3 C8 122.6(7) . . ?
C4 C3 U1 72.8(3) . . ?
C4 C3 C8 127.2(7) . . ?
C8 C3 U1 126.5(3) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C3 C2 U1 75.0(3) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 C7 126.1(6) . . ?
C1 C2 U1 74.4(2) . . ?
C1 C2 C7 125.8(6) . . ?
C7 C2 U1 126.8(4) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
C5 C1 U1 74.1(2) . . ?
C5 C1 C2 109.3(5) . . ?
C5 C1 C6 124.6(5) . . ?
C2 C1 U1 76.2(2) . . ?
C2 C1 C6 125.1(5) . . ?
C6 C1 U1 125.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C28 C27 C22 115.7(3) . . ?
C28 C27 C29 106.9(4) . . ?
C28 C27 C30 106.2(4) . . ?
C29 C27 C22 109.7(3) . . ?
C29 C27 C30 109.0(4) . . ?
C30 C27 C22 109.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 C4 U1 75.7(3) . . ?
C5 C4 C9 125.4(7) . . ?
C3 C4 U1 77.7(3) . . ?
C3 C4 C5 107.4(5) . . ?
C3 C4 C9 127.0(6) . . ?
C9 C4 U1 117.1(4) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 U1 177.8(4) . . ?
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 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction in hexamethyldisiloxane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2220201'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59.89 H82 I0.05 O3.89 U2'
_chemical_formula_sum            'C59.95 H82 I0.03 O3.95 U2'
_chemical_formula_weight         1345.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4109(16)
_cell_length_b                   10.8091(17)
_cell_length_c                   14.131(2)
_cell_angle_alpha                94.671(5)
_cell_angle_beta                 103.949(5)
_cell_angle_gamma                92.409(6)
_cell_volume                     1387.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    5.888
_exptl_absorpt_correction_T_max  0.3335
_exptl_absorpt_correction_T_min  0.2783
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0962 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.8345.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             659
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5836
_reflns_number_total             6352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+0.7952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0444
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(U1') = Uanis(U1)
3. Others
 Sof(U1')=1-FVAR(1)
 Sof(I1)=0.5*(1-FVAR(2))
 Sof(U1)=Sof(O2)=Sof(C30)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25)
4.b 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.49202(3) 0.21813(4) 0.74141(4) 0.01558(7) Uani 0.947(3) 1 d . . P A 1
U1' U 0.5017(5) 0.1940(6) 0.7203(5) 0.01558(7) Uani 0.053(3) 1 d . . P A -2
I1 I 0.523(4) 0.034(4) 0.548(3) 0.114(14) Uiso 0.0264(14) 1 d . . P A -2
O1 O 0.6743(2) 0.34618(18) 0.75408(14) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.5093(3) 0.10540(19) 0.61444(15) 0.0251(5) Uani 0.947(3) 1 d . . P A 1
C1 C 0.3520(3) 0.4119(3) 0.6562(2) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.3084(3) 0.4062(3) 0.7453(2) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.2168(3) 0.2960(3) 0.7367(2) 0.0238(6) Uani 1 1 d . . . . .
C4 C 0.2062(3) 0.2322(3) 0.6429(2) 0.0259(6) Uani 1 1 d . . . . .
C5 C 0.2895(3) 0.3050(3) 0.5932(2) 0.0242(6) Uani 1 1 d . . . . .
C6 C 0.4420(4) 0.5158(3) 0.6291(2) 0.0306(7) Uani 1 1 d . . . . .
H6A H 0.496349 0.566032 0.688658 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.376818 0.568267 0.586922 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.511172 0.480638 0.593982 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.3402(4) 0.5030(3) 0.8316(2) 0.0300(7) Uani 1 1 d . . . . .
H7A H 0.389671 0.465710 0.890656 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.247913 0.535123 0.840410 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.403601 0.571376 0.819804 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.1278(4) 0.2690(3) 0.8089(2) 0.0333(7) Uani 1 1 d . . . . .
H8A H 0.081427 0.184530 0.792681 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.051822 0.328879 0.805867 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.192132 0.275958 0.875165 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.1212(4) 0.1113(3) 0.6010(3) 0.0372(8) Uani 1 1 d . . . . .
H9A H 0.186785 0.052670 0.580040 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.041861 0.125776 0.544609 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.079453 0.076446 0.651031 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.3036(4) 0.2767(3) 0.4898(2) 0.0333(8) Uani 1 1 d . . . . .
H10A H 0.405519 0.294546 0.487325 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.239366 0.328521 0.446420 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.275038 0.188753 0.468469 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.6654(3) 0.0435(3) 0.8301(2) 0.0230(6) Uani 1 1 d . . . . .
C12 C 0.5231(3) -0.0168(3) 0.8039(2) 0.0225(6) Uani 1 1 d . . . . .
C13 C 0.4372(3) 0.0427(3) 0.8616(2) 0.0225(6) Uani 1 1 d . . . . .
C14 C 0.5277(3) 0.1407(3) 0.9241(2) 0.0224(6) Uani 1 1 d . . . . .
C15 C 0.6690(3) 0.1404(3) 0.9056(2) 0.0248(6) Uani 1 1 d . . . . .
C16 C 0.7924(4) 0.0068(3) 0.7890(3) 0.0381(8) Uani 1 1 d . . . . .
H16A H 0.756365 -0.023133 0.719631 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.841906 -0.059432 0.824951 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.861757 0.079076 0.795739 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.4736(4) -0.1287(3) 0.7314(2) 0.0341(8) Uani 1 1 d . . . . .
H17A H 0.370217 -0.123750 0.697897 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.485250 -0.204210 0.765696 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.533110 -0.131098 0.683164 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.2843(3) -0.0019(3) 0.8639(2) 0.0304(7) Uani 1 1 d . . . . .
H18A H 0.249094 0.053723 0.910419 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.285446 -0.086418 0.884322 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.218822 -0.001976 0.798431 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.4832(4) 0.2241(3) 1.0013(2) 0.0331(7) Uani 1 1 d . . . . .
H19A H 0.570055 0.271927 1.042533 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.438023 0.173376 1.041949 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.412555 0.281312 0.969681 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.8038(4) 0.2203(3) 0.9586(2) 0.0372(8) Uani 1 1 d . . . . .
H20A H 0.848323 0.257496 0.910756 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.874254 0.169213 0.998135 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.776544 0.286415 1.001315 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.7779(3) 0.4288(3) 0.7386(2) 0.0220(6) Uani 1 1 d . . . . .
C22 C 0.8244(3) 0.5358(3) 0.8033(2) 0.0280(7) Uani 1 1 d . . . . .
C23 C 0.9281(3) 0.6192(3) 0.7826(3) 0.0325(7) Uani 1 1 d . . . . .
H23 H 0.960430 0.692549 0.825643 0.039 Uiso 1 1 calc R . . . .
C24 C 0.9853(3) 0.5983(3) 0.7014(3) 0.0333(8) Uani 1 1 d . . . . .
C25 C 0.9398(3) 0.4907(3) 0.6409(2) 0.0316(7) Uani 1 1 d . . . . .
H25 H 0.980918 0.474312 0.586382 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8359(3) 0.4049(3) 0.6565(2) 0.0248(6) Uani 1 1 d . . . . .
C27 C 0.7656(4) 0.5599(3) 0.8920(3) 0.0412(9) Uani 1 1 d . . . . .
H27A H 0.794741 0.495202 0.936227 0.062 Uiso 1 1 calc GR . . . .
H27B H 0.658306 0.559003 0.872076 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.805219 0.641405 0.925755 0.062 Uiso 1 1 calc GR . . . .
C28 C 1.0940(4) 0.6925(4) 0.6792(3) 0.0505(10) Uani 1 1 d . . . . .
H28A H 1.043643 0.740113 0.626374 0.076 Uiso 1 1 calc GR . . . .
H28B H 1.172657 0.649002 0.658986 0.076 Uiso 1 1 calc GR . . . .
H28C H 1.135869 0.749141 0.738059 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.7864(4) 0.2882(3) 0.5887(2) 0.0336(7) Uani 1 1 d . . . . .
H29A H 0.802940 0.215552 0.626202 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.842328 0.283472 0.538450 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.681648 0.289638 0.557262 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.5026(7) 0.0318(5) 0.5376(4) 0.0196(10) Uani 0.947(3) 1 d . . P A 1


_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 O1 2.1220(19) . ?
U1 O2 2.129(2) . ?
U1 C1 2.729(3) . ?
U1 C2 2.729(3) . ?
U1 C3 2.745(3) . ?
U1 C4 2.731(3) . ?
U1 C5 2.729(3) . ?
U1 C11 2.730(3) . ?
U1 C12 2.760(3) . ?
U1 C13 2.759(3) . ?
U1 C14 2.728(3) . ?
U1 C15 2.727(3) . ?
U1' I1 2.92(4) . ?
U1' O1 2.201(5) . ?
U1' C1 2.891(6) . ?
U1' C2 3.037(8) . ?
U1' C3 2.994(7) . ?
U1' C4 2.793(5) . ?
U1' C5 2.734(5) . ?
U1' C11 2.627(5) . ?
U1' C12 2.644(5) . ?
U1' C13 2.840(5) . ?
U1' C14 2.938(6) . ?
U1' C15 2.830(5) . ?
O1 C21 1.363(3) . ?
O2 C30 1.280(7) . ?
C1 C2 1.420(4) . ?
C1 C5 1.413(4) . ?
C1 C6 1.508(4) . ?
C2 C3 1.420(4) . ?
C2 C7 1.503(4) . ?
C3 C4 1.423(4) . ?
C3 C8 1.506(4) . ?
C4 C5 1.426(4) . ?
C4 C9 1.502(4) . ?
C5 C10 1.506(4) . ?
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 1.415(4) . ?
C11 C15 1.426(4) . ?
C11 C16 1.504(4) . ?
C12 C13 1.417(4) . ?
C12 C17 1.500(4) . ?
C13 C14 1.427(4) . ?
C13 C18 1.507(4) . ?
C14 C15 1.415(4) . ?
C14 C19 1.507(4) . ?
C15 C20 1.504(4) . ?
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 1.400(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.399(4) . ?
C22 C27 1.495(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 C25 1.374(5) . ?
C24 C28 1.516(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 C29 1.506(4) . ?
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 C30 1.207(12) 2_656 ?

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 98.85(8) . . ?
O1 U1 C1 79.98(8) . . ?
O1 U1 C2 91.69(9) . . ?
O1 U1 C3 121.77(9) . . ?
O1 U1 C4 129.18(8) . . ?
O1 U1 C5 101.26(9) . . ?
O1 U1 C11 92.49(8) . . ?
O1 U1 C12 122.29(8) . . ?
O1 U1 C13 131.54(8) . . ?
O1 U1 C14 104.42(8) . . ?
O1 U1 C15 82.14(8) . . ?
O2 U1 C1 100.15(8) . . ?
O2 U1 C2 125.92(8) . . ?
O2 U1 C3 115.00(9) . . ?
O2 U1 C4 84.96(9) . . ?
O2 U1 C5 76.19(9) . . ?
O2 U1 C11 80.92(9) . . ?
O2 U1 C12 76.24(8) . . ?
O2 U1 C13 102.12(9) . . ?
O2 U1 C14 125.32(8) . . ?
O2 U1 C15 110.58(9) . . ?
C1 U1 C3 49.63(9) . . ?
C1 U1 C4 49.78(9) . . ?
C1 U1 C11 172.47(9) . . ?
C1 U1 C12 157.66(9) . . ?
C1 U1 C13 136.71(9) . . ?
C2 U1 C1 30.17(9) . . ?
C2 U1 C3 30.08(9) . . ?
C2 U1 C4 49.85(9) . . ?
C2 U1 C5 49.74(9) . . ?
C2 U1 C11 151.74(9) . . ?
C2 U1 C12 138.04(9) . . ?
C2 U1 C13 109.57(9) . . ?
C3 U1 C12 111.36(9) . . ?
C3 U1 C13 87.23(9) . . ?
C4 U1 C3 30.13(9) . . ?
C4 U1 C12 107.92(9) . . ?
C4 U1 C13 95.97(9) . . ?
C5 U1 C1 30.00(8) . . ?
C5 U1 C3 49.69(9) . . ?
C5 U1 C4 30.27(9) . . ?
C5 U1 C11 154.79(9) . . ?
C5 U1 C12 131.14(9) . . ?
C5 U1 C13 125.95(9) . . ?
C11 U1 C3 136.64(9) . . ?
C11 U1 C4 137.67(9) . . ?
C11 U1 C12 29.86(9) . . ?
C11 U1 C13 49.43(9) . . ?
C13 U1 C12 29.76(9) . . ?
C14 U1 C1 132.05(9) . . ?
C14 U1 C2 102.27(9) . . ?
C14 U1 C3 93.16(9) . . ?
C14 U1 C4 114.27(9) . . ?
C14 U1 C5 142.44(10) . . ?
C14 U1 C11 49.71(9) . . ?
C14 U1 C12 49.46(8) . . ?
C14 U1 C13 30.14(8) . . ?
C15 U1 C1 146.40(9) . . ?
C15 U1 C2 123.41(9) . . ?
C15 U1 C3 122.42(9) . . ?
C15 U1 C4 143.71(9) . . ?
C15 U1 C5 172.05(10) . . ?
C15 U1 C11 30.29(9) . . ?
C15 U1 C12 49.56(9) . . ?
C15 U1 C13 49.64(9) . . ?
C15 U1 C14 30.08(9) . . ?
I1 U1' C2 131.9(8) . . ?
I1 U1' C3 121.3(8) . . ?
I1 U1' C14 131.1(7) . . ?
O1 U1' I1 110.5(8) . . ?
O1 U1' C1 75.12(17) . . ?
O1 U1' C2 82.3(2) . . ?
O1 U1' C3 109.3(3) . . ?
O1 U1' C4 122.7(2) . . ?
O1 U1' C5 99.04(17) . . ?
O1 U1' C11 93.55(15) . . ?
O1 U1' C12 124.18(17) . . ?
O1 U1' C13 123.9(3) . . ?
O1 U1' C14 96.0(2) . . ?
O1 U1' C15 78.43(16) . . ?
C1 U1' I1 108.8(8) . . ?
C1 U1' C2 27.58(10) . . ?
C1 U1' C3 45.91(13) . . ?
C1 U1' C14 117.6(3) . . ?
C3 U1' C2 27.23(10) . . ?
C4 U1' I1 93.3(8) . . ?
C4 U1' C1 47.65(12) . . ?
C4 U1' C2 46.25(13) . . ?
C4 U1' C3 28.20(10) . . ?
C4 U1' C13 92.79(16) . . ?
C4 U1' C14 106.2(2) . . ?
C4 U1' C15 134.5(3) . . ?
C5 U1' I1 85.4(8) . . ?
C5 U1' C1 28.92(10) . . ?
C5 U1' C2 46.51(13) . . ?
C5 U1' C3 47.07(12) . . ?
C5 U1' C4 29.87(10) . . ?
C5 U1' C13 122.6(2) . . ?
C5 U1' C14 131.2(3) . . ?
C5 U1' C15 156.0(4) . . ?
C11 U1' I1 88.5(7) . . ?
C11 U1' C1 161.7(3) . . ?
C11 U1' C2 138.2(3) . . ?
C11 U1' C3 129.6(2) . . ?
C11 U1' C4 139.99(17) . . ?
C11 U1' C5 167.3(2) . . ?
C11 U1' C12 31.14(10) . . ?
C11 U1' C13 49.46(11) . . ?
C11 U1' C14 48.29(11) . . ?
C11 U1' C15 30.00(10) . . ?
C12 U1' I1 83.2(8) . . ?
C12 U1' C1 153.2(2) . . ?
C12 U1' C2 128.7(3) . . ?
C12 U1' C3 107.31(18) . . ?
C12 U1' C4 109.46(15) . . ?
C12 U1' C5 136.60(18) . . ?
C12 U1' C13 29.68(10) . . ?
C12 U1' C14 48.22(11) . . ?
C12 U1' C15 49.54(11) . . ?
C13 U1' I1 108.8(8) . . ?
C13 U1' C1 125.8(3) . . ?
C13 U1' C2 99.4(2) . . ?
C13 U1' C3 81.15(18) . . ?
C13 U1' C14 28.53(10) . . ?
C14 U1' C2 90.6(2) . . ?
C14 U1' C3 84.1(2) . . ?
C15 U1' I1 118.0(7) . . ?
C15 U1' C1 131.8(3) . . ?
C15 U1' C2 109.9(3) . . ?
C15 U1' C3 110.8(3) . . ?
C15 U1' C13 47.93(11) . . ?
C15 U1' C14 28.33(10) . . ?
C21 O1 U1 166.18(19) . . ?
C21 O1 U1' 158.3(3) . . ?
C30 O2 U1 172.4(3) . . ?
C2 C1 U1 74.88(16) . . ?
C2 C1 U1' 81.9(2) . . ?
C2 C1 C6 127.0(3) . . ?
C5 C1 U1 74.99(16) . . ?
C5 C1 U1' 69.4(2) . . ?
C5 C1 C2 108.2(3) . . ?
C5 C1 C6 124.7(3) . . ?
C6 C1 U1 118.9(2) . . ?
C6 C1 U1' 117.2(2) . . ?
C1 C2 U1 74.95(16) . . ?
C1 C2 U1' 70.50(19) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 127.4(3) . . ?
C3 C2 U1 75.59(17) . . ?
C3 C2 U1' 74.72(18) . . ?
C3 C2 C7 124.5(3) . . ?
C7 C2 U1 119.62(19) . . ?
C7 C2 U1' 124.6(2) . . ?
C2 C3 U1 74.33(17) . . ?
C2 C3 U1' 78.1(2) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 123.4(3) . . ?
C4 C3 U1 74.42(17) . . ?
C4 C3 U1' 68.0(2) . . ?
C4 C3 C8 127.7(3) . . ?
C8 C3 U1 125.6(2) . . ?
C8 C3 U1' 128.2(2) . . ?
C3 C4 U1 75.45(17) . . ?
C3 C4 U1' 83.8(2) . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 C9 127.2(3) . . ?
C5 C4 U1 74.78(17) . . ?
C5 C4 U1' 72.77(19) . . ?
C5 C4 C9 125.1(3) . . ?
C9 C4 U1 116.7(2) . . ?
C9 C4 U1' 110.8(2) . . ?
C1 C5 U1 75.00(17) . . ?
C1 C5 U1' 81.7(2) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 U1 74.95(16) . . ?
C4 C5 U1' 77.36(19) . . ?
C4 C5 C10 126.3(3) . . ?
C10 C5 U1 118.3(2) . . ?
C10 C5 U1' 110.1(3) . . ?
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 76.23(16) . . ?
C12 C11 U1' 75.12(18) . . ?
C12 C11 C15 108.1(3) . . ?
C12 C11 C16 125.6(3) . . ?
C15 C11 U1 74.73(16) . . ?
C15 C11 U1' 82.9(3) . . ?
C15 C11 C16 126.2(3) . . ?
C16 C11 U1 117.74(19) . . ?
C16 C11 U1' 111.3(2) . . ?
C11 C12 U1 73.91(16) . . ?
C11 C12 U1' 73.74(18) . . ?
C11 C12 C13 108.3(3) . . ?
C11 C12 C17 126.0(3) . . ?
C13 C12 U1 75.10(16) . . ?
C13 C12 U1' 82.8(2) . . ?
C13 C12 C17 125.7(3) . . ?
C17 C12 U1 119.5(2) . . ?
C17 C12 U1' 112.6(3) . . ?
C12 C13 U1 75.14(16) . . ?
C12 C13 U1' 67.5(2) . . ?
C12 C13 C14 107.6(3) . . ?
C12 C13 C18 124.9(3) . . ?
C14 C13 U1 73.70(16) . . ?
C14 C13 U1' 79.5(2) . . ?
C14 C13 C18 127.0(3) . . ?
C18 C13 U1 122.77(19) . . ?
C18 C13 U1' 124.0(2) . . ?
C13 C14 U1 76.16(16) . . ?
C13 C14 U1' 71.92(19) . . ?
C13 C14 C19 125.7(3) . . ?
C15 C14 U1 74.94(16) . . ?
C15 C14 U1' 71.59(18) . . ?
C15 C14 C13 108.2(3) . . ?
C15 C14 C19 125.9(3) . . ?
C19 C14 U1 118.32(19) . . ?
C19 C14 U1' 125.4(2) . . ?
C11 C15 U1 74.98(16) . . ?
C11 C15 U1' 67.1(2) . . ?
C11 C15 C20 124.6(3) . . ?
C14 C15 U1 74.98(16) . . ?
C14 C15 U1' 80.1(2) . . ?
C14 C15 C11 107.7(3) . . ?
C14 C15 C20 127.6(3) . . ?
C20 C15 U1 118.93(19) . . ?
C20 C15 U1' 121.0(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 120.1(3) . . ?
O1 C21 C26 118.9(3) . . ?
C22 C21 C26 121.0(3) . . ?
C21 C22 C27 121.1(3) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 C27 121.1(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C28 120.9(3) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C28 120.9(3) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C29 120.1(3) . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C29 121.5(3) . . ?
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 . . ?
C30 C30 O2 176.3(7) 2_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2220204'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H80 O6 U2, 2(C7 H8)'
_chemical_formula_sum            'C86 H96 O6 U2'
_chemical_formula_weight         1701.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   17.9293(18)
_cell_length_b                   10.2778(10)
_cell_length_c                   19.647(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1333(17)
_cell_angle_gamma                90
_cell_volume                     3552.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    4.608
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         1.408
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5911
_reflns_number_total             8020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          'From reaction in toluene'
_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.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C36(H36), C32(H32), C26(H26), C35(H35), C34(H34), C33(H33),
 C28(H28), C29(H29), C27(H27), C2S(H2S), C3S(H3S), C6S(H6S), C5S(H5S), C4S(H4S)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C7(H7A,H7B,
 H7C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C9(H9A,H9B,
 H9C), C19(H19A,H19B,H19C), C8(H8A,H8B,H8C), C7S(H7SA,H7SB,H7SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.35498(2) 0.64397(2) -0.03350(2) 0.02225(5) Uani 1 1 d . . . . .
O1 O 0.39981(14) 0.5732(2) 0.07317(12) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.56969(14) 0.4624(2) 0.08296(12) 0.0276(6) Uani 1 1 d . . . . .
C5 C 0.3572(2) 0.9026(3) 0.0000(2) 0.0317(10) Uani 1 1 d . . . . .
C21 C 0.4543(2) 0.5398(3) 0.12345(18) 0.0248(8) Uani 1 1 d . . . . .
O3 O 0.59337(15) 0.4731(3) 0.24960(14) 0.0370(7) Uani 1 1 d . . . . .
C3 C 0.4044(2) 0.8525(4) -0.09636(19) 0.0315(9) Uani 1 1 d . . . . .
C24 C 0.4573(2) 0.5418(3) 0.20236(18) 0.0245(8) Uani 1 1 d . . . . .
C1 C 0.4319(2) 0.8579(4) 0.02152(19) 0.0340(10) Uani 1 1 d . . . . .
C4 C 0.3409(2) 0.9024(3) -0.0731(2) 0.0303(10) Uani 1 1 d . . . . .
C15 C 0.2176(2) 0.5591(4) -0.01499(19) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.2181(3) 0.6460(4) -0.1993(2) 0.0425(11) Uani 1 1 d . . . . .
H18A H 0.264915 0.632440 -0.216218 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.207499 0.738409 -0.198333 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.176627 0.602416 -0.229754 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.4609(2) 0.8263(3) -0.0375(2) 0.0314(10) Uani 1 1 d . . . . .
C23 C 0.5408(2) 0.4957(3) 0.2027(2) 0.0272(9) Uani 1 1 d . . . . .
C14 C 0.2004(2) 0.6469(4) -0.0705(2) 0.0292(9) Uani 1 1 d . . . . .
C22 C 0.5264(2) 0.4945(3) 0.12824(19) 0.0251(9) Uani 1 1 d . . . . .
C11 C 0.2521(2) 0.4485(4) -0.03771(19) 0.0264(9) Uani 1 1 d . . . . .
C30 C 0.4179(3) 0.4217(5) 0.3000(2) 0.0481(12) Uani 1 1 d . . . . .
H30 H 0.449313 0.478044 0.330561 0.058 Uiso 1 1 calc R . . . .
C25 C 0.4113(2) 0.4389(4) 0.23004(19) 0.0272(9) Uani 1 1 d . . . . .
C12 C 0.2582(2) 0.4694(3) -0.10673(19) 0.0284(9) Uani 1 1 d . . . . .
C36 C 0.5107(2) 0.7468(4) 0.2625(2) 0.0351(10) Uani 1 1 d . . . . .
H36 H 0.559559 0.711010 0.266468 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2869(2) 0.3733(4) -0.1533(2) 0.0427(11) Uani 1 1 d . . . . .
H17A H 0.330503 0.327407 -0.127186 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.301753 0.419019 -0.191756 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.247034 0.311359 -0.170941 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.4493(2) 0.6747(3) 0.23281(18) 0.0263(9) Uani 1 1 d . . . . .
C20 C 0.1994(3) 0.5806(5) 0.0558(2) 0.0466(12) Uani 1 1 d . . . . .
H20A H 0.226866 0.656258 0.077063 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.214529 0.504705 0.084512 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.145246 0.594771 0.051525 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.2265(2) 0.5913(4) -0.12750(19) 0.0290(9) Uani 1 1 d . . . . .
C7 C 0.5399(3) 0.7807(4) -0.0367(3) 0.0534(13) Uani 1 1 d . . . . .
H7A H 0.547486 0.770155 -0.083960 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.548016 0.697968 -0.012636 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.575728 0.844267 -0.012971 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.4772(3) 0.8580(4) 0.0939(2) 0.0543(14) Uani 1 1 d . . . . .
H6A H 0.510086 0.782187 0.100630 0.081 Uiso 1 1 calc GR . . . .
H6B H 0.443062 0.855518 0.126594 0.081 Uiso 1 1 calc GR . . . .
H6C H 0.507951 0.936247 0.101410 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.2705(3) 0.3249(4) 0.0015(2) 0.0419(11) Uani 1 1 d . . . . .
H16A H 0.309446 0.341131 0.042274 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.288985 0.261451 -0.027868 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.225201 0.291680 0.015558 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.3785(3) 0.7280(4) 0.2287(2) 0.0408(11) Uani 1 1 d . . . . .
H32 H 0.335316 0.679158 0.209131 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3077(3) 0.9530(4) 0.0475(2) 0.0511(13) Uani 1 1 d . . . . .
H10A H 0.299340 0.884645 0.079218 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.259295 0.980697 0.020299 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.332464 1.026297 0.073676 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.2761(3) 0.9728(4) -0.1184(2) 0.0499(13) Uani 1 1 d . . . . .
H9A H 0.236211 0.988764 -0.092429 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.256329 0.919953 -0.158741 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.294163 1.055094 -0.133242 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.1512(2) 0.7648(4) -0.0705(2) 0.0459(12) Uani 1 1 d . . . . .
H19A H 0.148637 0.812187 -0.113539 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.172571 0.820479 -0.031720 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.100411 0.738088 -0.066064 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.3646(3) 0.3549(5) 0.1878(2) 0.0549(13) Uani 1 1 d . . . . .
H26 H 0.358223 0.364547 0.139410 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4123(3) 0.8412(4) -0.1706(2) 0.0468(12) Uani 1 1 d . . . . .
H8A H 0.369336 0.793562 -0.196387 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.458988 0.795381 -0.173156 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.413802 0.927537 -0.190263 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.5030(3) 0.8703(4) 0.2868(2) 0.0468(12) Uani 1 1 d . . . . .
H35 H 0.546177 0.918540 0.307074 0.056 Uiso 1 1 calc R . . . .
C34 C 0.4317(3) 0.9226(4) 0.2812(2) 0.0495(12) Uani 1 1 d . . . . .
H34 H 0.425905 1.007529 0.297261 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3695(3) 0.8525(5) 0.2527(3) 0.0509(12) Uani 1 1 d . . . . .
H33 H 0.320649 0.888067 0.249352 0.061 Uiso 1 1 calc R . . . .
C28 C 0.3337(3) 0.2427(4) 0.2838(2) 0.0459(12) Uani 1 1 d . . . . .
H28 H 0.306963 0.176949 0.302120 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3797(3) 0.3241(5) 0.3266(2) 0.0541(14) Uani 1 1 d . . . . .
H29 H 0.385575 0.314030 0.374915 0.065 Uiso 1 1 calc R . . . .
C27 C 0.3264(3) 0.2563(5) 0.2144(3) 0.0622(15) Uani 1 1 d . . . . .
H27 H 0.295410 0.198621 0.184330 0.075 Uiso 1 1 calc R . . . .
C1S C 0.0747(3) 0.2559(5) -0.0792(2) 0.0452(12) Uani 1 1 d . . . . .
C2S C 0.0599(3) 0.3486(5) -0.0339(3) 0.0535(13) Uani 1 1 d . . . . .
H2S H 0.051160 0.434935 -0.049106 0.064 Uiso 1 1 calc R . . . .
C3S C 0.0577(3) 0.3180(6) 0.0323(3) 0.0698(16) Uani 1 1 d . . . . .
H3S H 0.047759 0.384046 0.062432 0.084 Uiso 1 1 calc R . . . .
C6S C 0.0855(3) 0.1294(5) -0.0553(3) 0.0551(13) Uani 1 1 d . . . . .
H6S H 0.094829 0.062730 -0.085268 0.066 Uiso 1 1 calc R . . . .
C7S C 0.0794(3) 0.2909(5) -0.1512(3) 0.0617(15) Uani 1 1 d . . . . .
H7SA H 0.110277 0.368500 -0.150936 0.093 Uiso 1 1 calc GR . . . .
H7SB H 0.028775 0.307373 -0.177626 0.093 Uiso 1 1 calc GR . . . .
H7SC H 0.102375 0.219804 -0.172310 0.093 Uiso 1 1 calc GR . . . .
C5S C 0.0826(3) 0.1016(6) 0.0131(4) 0.0772(18) Uani 1 1 d . . . . .
H5S H 0.090083 0.015611 0.029366 0.093 Uiso 1 1 calc R . . . .
C4S C 0.0692(4) 0.1961(7) 0.0567(3) 0.0810(19) Uani 1 1 d . . . . .
H4S H 0.068006 0.177123 0.103291 0.097 Uiso 1 1 calc R . . . .


_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 O1 2.217(2) . ?
U1 O2 2.114(2) 3_665 ?
U1 C5 2.737(4) . ?
U1 C3 2.707(4) . ?
U1 C1 2.708(4) . ?
U1 C4 2.766(4) . ?
U1 C15 2.703(4) . ?
U1 C2 2.680(4) . ?
U1 C14 2.727(4) . ?
U1 C11 2.718(3) . ?
U1 C12 2.709(3) . ?
U1 C13 2.714(4) . ?
O1 C21 1.295(4) . ?
O2 C22 1.330(4) . ?
C5 C1 1.402(6) . ?
C5 C4 1.409(5) . ?
C5 C10 1.498(6) . ?
C21 C24 1.541(5) . ?
C21 C22 1.359(5) . ?
O3 C23 1.207(4) . ?
C3 C4 1.405(6) . ?
C3 C2 1.408(5) . ?
C3 C8 1.496(5) . ?
C24 C23 1.568(5) . ?
C24 C25 1.506(5) . ?
C24 C31 1.509(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.495(5) . ?
C4 C9 1.505(5) . ?
C15 C14 1.403(5) . ?
C15 C11 1.408(5) . ?
C15 C20 1.505(5) . ?
C18 C13 1.498(5) . ?
C2 C7 1.489(6) . ?
C23 C22 1.436(5) . ?
C14 C13 1.415(5) . ?
C14 C19 1.500(5) . ?
C11 C12 1.398(5) . ?
C11 C16 1.489(5) . ?
C30 C25 1.367(5) . ?
C30 C29 1.374(6) . ?
C25 C26 1.367(6) . ?
C12 C17 1.503(5) . ?
C12 C13 1.404(5) . ?
C36 C31 1.361(5) . ?
C36 C35 1.373(5) . ?
C31 C32 1.370(5) . ?
C32 C33 1.385(6) . ?
C26 C27 1.382(6) . ?
C35 C34 1.373(6) . ?
C34 C33 1.354(6) . ?
C28 C29 1.348(6) . ?
C28 C27 1.351(6) . ?
C1S C2S 1.364(6) . ?
C1S C6S 1.383(6) . ?
C1S C7S 1.478(6) . ?
C2S C3S 1.346(7) . ?
C3S C4S 1.343(8) . ?
C6S C5S 1.385(7) . ?
C5S C4S 1.346(8) . ?

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 C5 96.04(11) . . ?
O1 U1 C3 126.87(10) . . ?
O1 U1 C1 79.93(10) . . ?
O1 U1 C4 125.27(10) . . ?
O1 U1 C15 86.59(10) . . ?
O1 U1 C2 97.33(11) . . ?
O1 U1 C14 114.83(10) . . ?
O1 U1 C11 84.63(10) . . ?
O1 U1 C12 111.28(10) . . ?
O1 U1 C13 133.07(10) . . ?
O2 U1 O1 96.76(9) 3_665 . ?
O2 U1 C5 129.17(11) 3_665 . ?
O2 U1 C3 84.53(11) 3_665 . ?
O2 U1 C1 106.36(12) 3_665 . ?
O2 U1 C4 113.52(11) 3_665 . ?
O2 U1 C15 125.09(10) 3_665 . ?
O2 U1 C2 80.13(11) 3_665 . ?
O2 U1 C14 126.15(10) 3_665 . ?
O2 U1 C11 95.39(10) 3_665 . ?
O2 U1 C12 79.27(10) 3_665 . ?
O2 U1 C13 96.77(11) 3_665 . ?
C5 U1 C4 29.67(11) . . ?
C3 U1 C5 49.47(11) . . ?
C3 U1 C1 49.66(11) . . ?
C3 U1 C4 29.72(12) . . ?
C3 U1 C14 105.99(12) . . ?
C3 U1 C11 148.38(11) . . ?
C3 U1 C12 120.98(11) . . ?
C3 U1 C13 99.04(12) . . ?
C1 U1 C5 29.85(12) . . ?
C1 U1 C4 49.01(11) . . ?
C1 U1 C14 120.73(12) . . ?
C1 U1 C11 154.57(12) . . ?
C1 U1 C12 167.13(12) . . ?
C1 U1 C13 137.20(12) . . ?
C15 U1 C5 104.61(12) . . ?
C15 U1 C3 134.76(12) . . ?
C15 U1 C1 128.00(12) . . ?
C15 U1 C4 108.15(12) . . ?
C15 U1 C14 29.95(11) . . ?
C15 U1 C11 30.11(11) . . ?
C15 U1 C12 49.53(11) . . ?
C15 U1 C13 49.57(11) . . ?
C2 U1 C5 49.50(12) . . ?
C2 U1 C3 30.29(11) . . ?
C2 U1 C1 30.06(12) . . ?
C2 U1 C4 49.23(12) . . ?
C2 U1 C15 154.02(12) . . ?
C2 U1 C14 132.39(12) . . ?
C2 U1 C11 175.27(12) . . ?
C2 U1 C12 146.35(12) . . ?
C2 U1 C13 129.23(12) . . ?
C14 U1 C5 91.16(12) . . ?
C14 U1 C4 83.19(12) . . ?
C11 U1 C5 134.72(12) . . ?
C11 U1 C4 132.60(12) . . ?
C11 U1 C14 49.54(11) . . ?
C12 U1 C5 138.54(12) . . ?
C12 U1 C4 118.21(11) . . ?
C12 U1 C14 49.59(11) . . ?
C12 U1 C11 29.86(11) . . ?
C12 U1 C13 30.01(11) . . ?
C13 U1 C5 109.17(12) . . ?
C13 U1 C4 88.89(12) . . ?
C13 U1 C14 30.14(11) . . ?
C13 U1 C11 49.47(11) . . ?
C21 O1 U1 152.9(2) . . ?
C22 O2 U1 160.5(2) . 3_665 ?
C1 C5 U1 73.9(2) . . ?
C1 C5 C4 107.7(4) . . ?
C1 C5 C10 124.9(4) . . ?
C4 C5 U1 76.3(2) . . ?
C4 C5 C10 127.1(4) . . ?
C10 C5 U1 120.2(3) . . ?
O1 C21 C24 129.7(3) . . ?
O1 C21 C22 135.3(3) . . ?
C22 C21 C24 95.0(3) . . ?
C4 C3 U1 77.5(2) . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 C8 125.5(4) . . ?
C2 C3 U1 73.8(2) . . ?
C2 C3 C8 126.7(4) . . ?
C8 C3 U1 119.0(2) . . ?
C21 C24 C23 81.3(3) . . ?
C25 C24 C21 116.0(3) . . ?
C25 C24 C23 112.0(3) . . ?
C25 C24 C31 113.0(3) . . ?
C31 C24 C21 115.0(3) . . ?
C31 C24 C23 115.8(3) . . ?
C5 C1 U1 76.2(2) . . ?
C5 C1 C6 126.7(4) . . ?
C2 C1 U1 73.9(2) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6 124.7(4) . . ?
C6 C1 U1 121.4(3) . . ?
C5 C4 U1 74.0(2) . . ?
C5 C4 C9 126.0(4) . . ?
C3 C4 U1 72.8(2) . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 C9 124.4(4) . . ?
C9 C4 U1 130.3(3) . . ?
C14 C15 U1 76.0(2) . . ?
C14 C15 C11 108.5(3) . . ?
C14 C15 C20 124.7(4) . . ?
C11 C15 U1 75.5(2) . . ?
C11 C15 C20 126.8(4) . . ?
C20 C15 U1 116.2(2) . . ?
C3 C2 U1 75.9(2) . . ?
C3 C2 C7 126.9(4) . . ?
C1 C2 U1 76.1(2) . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 C7 124.7(4) . . ?
C7 C2 U1 117.3(2) . . ?
O3 C23 C24 131.7(4) . . ?
O3 C23 C22 137.4(4) . . ?
C22 C23 C24 90.9(3) . . ?
C15 C14 U1 74.1(2) . . ?
C15 C14 C13 107.4(3) . . ?
C15 C14 C19 124.1(4) . . ?
C13 C14 U1 74.4(2) . . ?
C13 C14 C19 127.7(4) . . ?
C19 C14 U1 125.2(3) . . ?
O2 C22 C21 135.1(3) . . ?
O2 C22 C23 132.1(3) . . ?
C21 C22 C23 92.8(3) . . ?
C15 C11 U1 74.4(2) . . ?
C15 C11 C16 126.3(4) . . ?
C12 C11 U1 74.7(2) . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C16 125.6(4) . . ?
C16 C11 U1 122.2(3) . . ?
C25 C30 C29 121.7(4) . . ?
C30 C25 C24 120.4(4) . . ?
C26 C25 C24 122.6(3) . . ?
C26 C25 C30 116.9(4) . . ?
C11 C12 U1 75.4(2) . . ?
C11 C12 C17 126.1(4) . . ?
C11 C12 C13 108.4(3) . . ?
C17 C12 U1 119.9(3) . . ?
C13 C12 U1 75.2(2) . . ?
C13 C12 C17 125.2(4) . . ?
C31 C36 C35 121.7(4) . . ?
C36 C31 C24 122.1(4) . . ?
C36 C31 C32 118.1(4) . . ?
C32 C31 C24 119.8(4) . . ?
C18 C13 U1 118.9(3) . . ?
C14 C13 U1 75.4(2) . . ?
C14 C13 C18 127.3(4) . . ?
C12 C13 U1 74.8(2) . . ?
C12 C13 C18 124.7(4) . . ?
C12 C13 C14 107.9(3) . . ?
C31 C32 C33 121.1(4) . . ?
C25 C26 C27 121.5(4) . . ?
C34 C35 C36 119.2(4) . . ?
C33 C34 C35 120.3(4) . . ?
C34 C33 C32 119.5(4) . . ?
C29 C28 C27 119.6(4) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C27 C26 120.0(4) . . ?
C2S C1S C6S 117.8(5) . . ?
C2S C1S C7S 120.6(5) . . ?
C6S C1S C7S 121.6(5) . . ?
C3S C2S C1S 120.9(5) . . ?
C4S C3S C2S 122.1(6) . . ?
C1S C6S C5S 119.7(5) . . ?
C4S C5S C6S 120.8(6) . . ?
C3S C4S C5S 118.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2220205'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H52 O2 U'
_chemical_formula_sum            'C38 H52 O2 U'
_chemical_formula_weight         778.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.266(4)
_cell_length_b                   16.193(5)
_cell_length_c                   15.544(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.637(4)
_cell_angle_gamma                90
_cell_volume                     3309.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.2393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         1.549
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             7042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+12.7568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C34(H34), C23(H23), C25(H25)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C9(H9A,H9B,
 H9C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.72615(2) 0.08839(2) 0.78837(2) 0.02242(6) Uani 1 1 d . . . . .
O2 O 0.7448(3) 0.00268(19) 0.89294(19) 0.0252(7) Uani 1 1 d . . . . .
O1 O 0.8190(3) 0.1841(2) 0.8483(2) 0.0265(7) Uani 1 1 d . . . . .
C30 C 0.7428(4) -0.0396(3) 0.9691(3) 0.0231(10) Uani 1 1 d . . . . .
C35 C 0.7253(4) -0.1248(3) 0.9673(3) 0.0254(10) Uani 1 1 d . . . . .
C36 C 0.7743(4) 0.0948(3) 1.0558(3) 0.0301(11) Uani 1 1 d . . . . .
H36A H 0.843228 0.105678 1.084918 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.724610 0.119406 1.089564 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.766394 0.119186 0.997607 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.8931(4) 0.2349(3) 0.8880(3) 0.0248(10) Uani 1 1 d . . . . .
C32 C 0.7528(4) -0.0425(3) 1.1240(3) 0.0276(11) Uani 1 1 d . . . . .
H32 H 0.762717 -0.014384 1.178098 0.033 Uiso 1 1 calc R . . . .
C11 C 0.7529(4) 0.0552(3) 0.6171(3) 0.0274(11) Uani 1 1 d . . . . .
C31 C 0.7571(4) 0.0030(3) 1.0488(3) 0.0255(11) Uani 1 1 d . . . . .
C33 C 0.7348(4) -0.1266(3) 1.1241(3) 0.0301(12) Uani 1 1 d . . . . .
C34 C 0.7216(4) -0.1662(3) 1.0447(3) 0.0288(11) Uani 1 1 d . . . . .
H34 H 0.709454 -0.224066 1.043165 0.035 Uiso 1 1 calc R . . . .
C1 C 0.5247(4) 0.0950(3) 0.7129(3) 0.0322(12) Uani 1 1 d . . . . .
C38 C 0.7108(4) -0.1709(3) 0.8825(3) 0.0340(12) Uani 1 1 d . . . . .
H38A H 0.657997 -0.143659 0.842214 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.690129 -0.227827 0.892474 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.774854 -0.171225 0.857511 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.5485(4) 0.1146(3) 0.8584(3) 0.0264(11) Uani 1 1 d . . . . .
C22 C 0.9724(4) 0.2023(3) 0.9464(3) 0.0261(11) Uani 1 1 d . . . . .
C12 C 0.7747(5) -0.0193(3) 0.6643(3) 0.0341(13) Uani 1 1 d . . . . .
C23 C 1.0443(4) 0.2569(3) 0.9878(3) 0.0314(12) Uani 1 1 d . . . . .
H23 H 1.097889 0.235195 1.028109 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5224(4) 0.0562(3) 0.7927(3) 0.0297(11) Uani 1 1 d . . . . .
C3 C 0.5679(4) 0.1902(3) 0.8192(3) 0.0275(11) Uani 1 1 d . . . . .
C27 C 0.9860(4) 0.1112(3) 0.9633(3) 0.0350(13) Uani 1 1 d . . . . .
H27A H 0.929040 0.081019 0.930922 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.987733 0.100407 1.025480 0.052 Uiso 1 1 calc GR . . . .
H27C H 1.049884 0.092794 0.944367 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.5400(5) 0.1019(4) 0.9530(3) 0.0407(14) Uani 1 1 d . . . . .
H9A H 0.576065 0.051251 0.973300 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.468172 0.096991 0.960833 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.570271 0.149078 0.986440 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.8904(4) 0.3196(3) 0.8698(3) 0.0309(12) Uani 1 1 d . . . . .
C25 C 0.9638(5) 0.3704(3) 0.9124(3) 0.0361(13) Uani 1 1 d . . . . .
H25 H 0.961282 0.427788 0.899655 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5545(4) 0.1785(3) 0.7281(3) 0.0303(11) Uani 1 1 d . . . . .
C24 C 1.0412(4) 0.3411(3) 0.9731(3) 0.0358(13) Uani 1 1 d . . . . .
C7 C 0.5625(5) 0.2438(4) 0.6612(4) 0.0481(16) Uani 1 1 d . . . . .
H7A H 0.613542 0.284701 0.684265 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.496431 0.271072 0.646806 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.582719 0.218541 0.608869 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.6821(5) 0.0663(4) 0.5357(3) 0.0472(16) Uani 1 1 d . . . . .
H16A H 0.631140 0.022138 0.530556 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.720312 0.064137 0.485937 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.648043 0.119924 0.536775 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.8991(4) 0.0726(4) 0.7101(3) 0.0452(16) Uani 1 1 d . . . . .
C6 C 0.4754(5) 0.0591(5) 0.6279(4) 0.0544(18) Uani 1 1 d . . . . .
H6A H 0.486465 0.096381 0.580306 0.082 Uiso 1 1 calc GR . . . .
H6B H 0.402278 0.052664 0.629531 0.082 Uiso 1 1 calc GR . . . .
H6C H 0.505599 0.005155 0.618624 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.5884(5) 0.2704(3) 0.8675(4) 0.0430(14) Uani 1 1 d . . . . .
H8A H 0.651723 0.265811 0.907543 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.532003 0.282511 0.900411 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.594619 0.315045 0.825994 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.4869(5) -0.0308(3) 0.8058(4) 0.0485(16) Uani 1 1 d . . . . .
H10A H 0.510503 -0.067133 0.762199 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.412422 -0.031903 0.799751 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.514657 -0.049876 0.863981 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.8644(5) -0.0084(4) 0.7205(3) 0.0431(16) Uani 1 1 d . . . . .
C29 C 0.8101(5) 0.3555(3) 0.8020(4) 0.0419(14) Uani 1 1 d . . . . .
H29A H 0.773161 0.310616 0.769348 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.842695 0.390435 0.762195 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.762477 0.388768 0.830505 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.7164(6) -0.0984(3) 0.6490(4) 0.0571(19) Uani 1 1 d . . . . .
H17A H 0.677575 -0.108491 0.697345 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.763999 -0.144122 0.644878 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.669696 -0.094398 0.594769 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.7277(5) -0.1720(4) 1.2074(3) 0.0415(14) Uani 1 1 d . . . . .
H37A H 0.781732 -0.213556 1.216563 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.661316 -0.199208 1.204009 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.735387 -0.132785 1.255840 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.8400(6) 0.1982(4) 0.6123(4) 0.0552(18) Uani 1 1 d . . . . .
H20A H 0.772588 0.222265 0.595220 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.876849 0.195643 0.561741 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.878083 0.232448 0.657423 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.9220(6) -0.0735(5) 0.7774(4) 0.078(3) Uani 1 1 d . . . . .
H18A H 0.904174 -0.069412 0.836438 0.117 Uiso 1 1 calc GR . . . .
H18B H 0.995293 -0.064786 0.778688 0.117 Uiso 1 1 calc GR . . . .
H18C H 0.903789 -0.128456 0.753835 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.9999(5) 0.1098(6) 0.7472(5) 0.089(3) Uani 1 1 d . . . . .
H19A H 1.036063 0.071493 0.789307 0.133 Uiso 1 1 calc GR . . . .
H19B H 0.988104 0.162021 0.776091 0.133 Uiso 1 1 calc GR . . . .
H19C H 1.040822 0.120009 0.700243 0.133 Uiso 1 1 calc GR . . . .
C15 C 0.8287(4) 0.1126(3) 0.6469(3) 0.0304(12) Uani 1 1 d . . . . .
C28 C 1.1181(5) 0.3987(4) 1.0213(4) 0.0513(17) Uani 1 1 d . . . . .
H28A H 1.091519 0.420264 1.072726 0.077 Uiso 1 1 calc GR . . . .
H28B H 1.131171 0.444702 0.983275 0.077 Uiso 1 1 calc GR . . . .
H28C H 1.181564 0.368725 1.039173 0.077 Uiso 1 1 calc GR . . . .


_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 O2 2.127(3) . ?
U1 O1 2.117(3) . ?
U1 C11 2.784(4) . ?
U1 C1 2.774(5) . ?
U1 C4 2.757(5) . ?
U1 C12 2.740(5) . ?
U1 C5 2.762(5) . ?
U1 C3 2.761(5) . ?
U1 C2 2.761(5) . ?
U1 C14 2.749(5) . ?
U1 C13 2.729(5) . ?
U1 C15 2.763(5) . ?
O2 C30 1.370(5) . ?
O1 C21 1.365(6) . ?
C30 C35 1.399(7) . ?
C30 C31 1.409(6) . ?
C35 C34 1.384(7) . ?
C35 C38 1.505(7) . ?
C36 C31 1.506(7) . ?
C21 C22 1.398(7) . ?
C21 C26 1.400(7) . ?
C32 C31 1.389(6) . ?
C32 C33 1.382(7) . ?
C11 C12 1.422(7) . ?
C11 C16 1.484(7) . ?
C11 C15 1.401(7) . ?
C33 C34 1.382(7) . ?
C33 C37 1.502(7) . ?
C1 C5 1.395(7) . ?
C1 C2 1.419(7) . ?
C1 C6 1.510(7) . ?
C4 C5 1.401(7) . ?
C4 C3 1.406(7) . ?
C4 C9 1.503(7) . ?
C22 C23 1.393(7) . ?
C22 C27 1.506(7) . ?
C12 C13 1.391(8) . ?
C12 C17 1.499(8) . ?
C23 C24 1.382(8) . ?
C5 C10 1.507(7) . ?
C3 C2 1.417(7) . ?
C3 C8 1.506(7) . ?
C26 C25 1.376(8) . ?
C26 C29 1.511(7) . ?
C25 C24 1.382(8) . ?
C2 C7 1.497(7) . ?
C24 C28 1.507(8) . ?
C14 C13 1.405(9) . ?
C14 C19 1.509(9) . ?
C14 C15 1.419(8) . ?
C13 C18 1.517(8) . ?
C20 C15 1.501(8) . ?

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
O2 U1 C11 126.04(13) . . ?
O2 U1 C1 110.84(15) . . ?
O2 U1 C4 79.47(13) . . ?
O2 U1 C12 96.23(14) . . ?
O2 U1 C5 82.69(14) . . ?
O2 U1 C3 105.70(14) . . ?
O2 U1 C2 127.66(14) . . ?
O2 U1 C14 104.99(16) . . ?
O2 U1 C13 84.56(14) . . ?
O2 U1 C15 132.95(14) . . ?
O1 U1 O2 98.03(12) . . ?
O1 U1 C11 114.91(14) . . ?
O1 U1 C1 129.01(14) . . ?
O1 U1 C4 101.02(14) . . ?
O1 U1 C12 126.76(15) . . ?
O1 U1 C5 129.89(14) . . ?
O1 U1 C3 84.13(14) . . ?
O1 U1 C2 99.68(14) . . ?
O1 U1 C14 78.01(16) . . ?
O1 U1 C13 102.06(18) . . ?
O1 U1 C15 85.84(14) . . ?
C1 U1 C11 80.87(15) . . ?
C4 U1 C11 129.18(15) . . ?
C4 U1 C1 48.33(14) . . ?
C4 U1 C5 29.42(14) . . ?
C4 U1 C3 29.52(14) . . ?
C4 U1 C2 48.93(14) . . ?
C4 U1 C15 146.05(15) . . ?
C12 U1 C11 29.81(14) . . ?
C12 U1 C1 91.71(16) . . ?
C12 U1 C4 132.00(16) . . ?
C12 U1 C5 102.66(17) . . ?
C12 U1 C3 139.25(16) . . ?
C12 U1 C2 110.94(16) . . ?
C12 U1 C14 48.76(18) . . ?
C12 U1 C15 48.95(16) . . ?
C5 U1 C11 103.69(15) . . ?
C5 U1 C1 29.18(15) . . ?
C5 U1 C15 129.27(16) . . ?
C3 U1 C11 118.55(15) . . ?
C3 U1 C1 48.60(15) . . ?
C3 U1 C5 48.66(15) . . ?
C3 U1 C2 29.75(14) . . ?
C3 U1 C15 121.32(15) . . ?
C2 U1 C11 88.94(15) . . ?
C2 U1 C1 29.71(15) . . ?
C2 U1 C5 48.89(15) . . ?
C2 U1 C15 97.24(15) . . ?
C14 U1 C11 48.58(16) . . ?
C14 U1 C1 129.06(15) . . ?
C14 U1 C4 175.51(18) . . ?
C14 U1 C5 150.50(16) . . ?
C14 U1 C3 146.24(18) . . ?
C14 U1 C2 126.75(17) . . ?
C14 U1 C15 29.83(17) . . ?
C13 U1 C11 48.84(15) . . ?
C13 U1 C1 121.17(17) . . ?
C13 U1 C4 153.49(18) . . ?
C13 U1 C12 29.47(18) . . ?
C13 U1 C5 127.67(18) . . ?
C13 U1 C3 167.33(15) . . ?
C13 U1 C2 137.59(15) . . ?
C13 U1 C14 29.73(19) . . ?
C13 U1 C15 49.18(16) . . ?
C15 U1 C11 29.25(15) . . ?
C15 U1 C1 101.91(16) . . ?
C30 O2 U1 166.5(3) . . ?
C21 O1 U1 169.2(3) . . ?
O2 C30 C35 119.9(4) . . ?
O2 C30 C31 120.0(4) . . ?
C35 C30 C31 120.1(4) . . ?
C30 C35 C38 120.5(4) . . ?
C34 C35 C30 119.1(4) . . ?
C34 C35 C38 120.4(4) . . ?
O1 C21 C22 120.0(4) . . ?
O1 C21 C26 120.1(4) . . ?
C22 C21 C26 119.8(5) . . ?
C33 C32 C31 123.4(5) . . ?
C12 C11 U1 73.4(3) . . ?
C12 C11 C16 127.2(5) . . ?
C16 C11 U1 130.2(4) . . ?
C15 C11 U1 74.5(3) . . ?
C15 C11 C12 107.7(5) . . ?
C15 C11 C16 123.2(5) . . ?
C30 C31 C36 123.2(4) . . ?
C32 C31 C30 117.7(4) . . ?
C32 C31 C36 119.0(4) . . ?
C32 C33 C37 120.9(5) . . ?
C34 C33 C32 117.2(4) . . ?
C34 C33 C37 121.8(5) . . ?
C33 C34 C35 122.5(5) . . ?
C5 C1 U1 75.0(3) . . ?
C5 C1 C2 108.6(4) . . ?
C5 C1 C6 123.2(5) . . ?
C2 C1 U1 74.7(3) . . ?
C2 C1 C6 126.1(5) . . ?
C6 C1 U1 129.5(4) . . ?
C5 C4 U1 75.5(3) . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 C9 125.2(5) . . ?
C3 C4 U1 75.4(3) . . ?
C3 C4 C9 125.8(5) . . ?
C9 C4 U1 123.0(3) . . ?
C21 C22 C27 123.0(5) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 C27 118.8(5) . . ?
C11 C12 U1 76.8(3) . . ?
C11 C12 C17 125.4(5) . . ?
C13 C12 U1 74.8(3) . . ?
C13 C12 C11 108.3(5) . . ?
C13 C12 C17 126.0(5) . . ?
C17 C12 U1 119.4(4) . . ?
C24 C23 C22 123.0(5) . . ?
C1 C5 U1 75.9(3) . . ?
C1 C5 C4 108.2(4) . . ?
C1 C5 C10 125.8(5) . . ?
C4 C5 U1 75.1(3) . . ?
C4 C5 C10 125.7(5) . . ?
C10 C5 U1 120.3(4) . . ?
C4 C3 U1 75.1(3) . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 C8 124.5(5) . . ?
C2 C3 U1 75.1(3) . . ?
C2 C3 C8 127.2(5) . . ?
C8 C3 U1 120.7(4) . . ?
C21 C26 C29 121.0(5) . . ?
C25 C26 C21 119.4(5) . . ?
C25 C26 C29 119.6(5) . . ?
C26 C25 C24 122.5(5) . . ?
C1 C2 U1 75.6(3) . . ?
C1 C2 C7 127.0(5) . . ?
C3 C2 U1 75.1(3) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 C7 126.0(5) . . ?
C7 C2 U1 118.5(4) . . ?
C23 C24 C28 121.7(6) . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 C28 121.2(5) . . ?
C13 C14 U1 74.3(3) . . ?
C13 C14 C19 128.0(7) . . ?
C13 C14 C15 108.0(5) . . ?
C19 C14 U1 122.8(4) . . ?
C15 C14 U1 75.6(3) . . ?
C15 C14 C19 123.4(7) . . ?
C12 C13 U1 75.7(3) . . ?
C12 C13 C14 108.2(5) . . ?
C12 C13 C18 126.9(7) . . ?
C14 C13 U1 75.9(3) . . ?
C14 C13 C18 124.6(7) . . ?
C18 C13 U1 119.1(3) . . ?
C11 C15 U1 76.2(3) . . ?
C11 C15 C14 107.7(5) . . ?
C11 C15 C20 126.5(5) . . ?
C14 C15 U1 74.5(3) . . ?
C14 C15 C20 125.5(6) . . ?
C20 C15 U1 120.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2220202'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From U2              3.21 eA-3  
RESPONSE: Likely indicates overlapping disordered metal atom positions 
caused by disorder of the bridging ligand.
;
# end Validation Reply Form
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H82 O5 U2, C5 H12'
_chemical_formula_sum            'C66 H94 O5 U2'
_chemical_formula_weight         1443.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5339(9)
_cell_length_b                   26.165(2)
_cell_length_c                   21.8935(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.283(2)
_cell_angle_gamma                90
_cell_volume                     6034.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87013
_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         26.913
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9246
_reflns_number_total             12939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.369
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12939
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+26.3389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4S-C5S = C4S-C3S = C2S-C3S
 1.54 with sigma of 0.02
 C4S'-C5S' = C4S'-C3S' = C4S-C5S = C4S-C3S = C2S-C3S = C1S-C2S
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O3(0.75) O2(0.75) C32(0.75) C31(0.75) O2'(0.25) O3'(0.25)
 C7AA(0.25) C5S(0.6) C3S(0.6) C4S(0.6) H2SA(0.6) H2SB(0.6) H2SC(0.4) H2SD(0.4)
 C5S'(0.4) C3S'(0.4) C4S'(0.4) C1S(0.6) C1S'(0.4) C1AA(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C2S(H2SA,H2SB), C2S(H2SC,H2SD)
4.b Me refined with riding coordinates:
 C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC)
4.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C57(H57), C25(H25), C23(H23)
4.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C7(H7A,H7B,H7C), C16(H16A,H16B,
 H16C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C6(H6A,H6B,H6C), C8(H8A,H8B,
 H8C), C61(H61A,H61B,H61C), C39(H39A,H39B,H39C), C52(H52A,H52B,H52C), C59(H59A,
 H59B,H59C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
  C19(H19A,H19B,H19C), C38(H38A,H38B,H38C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.90582(2) 0.40759(2) 0.77437(2) 0.03018(7) Uani 1 1 d . . . . .
U2 U 0.58646(2) 0.61166(2) 0.82496(2) 0.02926(7) Uani 1 1 d . . . . .
O5 O 0.6339(4) 0.65546(16) 0.7472(2) 0.0318(10) Uani 1 1 d . . . . .
O1 O 0.9094(4) 0.41469(17) 0.6800(2) 0.0331(11) Uani 1 1 d . . . . .
O4 O 0.6992(6) 0.4754(2) 0.9657(3) 0.0659(17) Uani 1 1 d . . . . .
O3 O 0.7208(6) 0.5483(2) 0.7731(3) 0.0336(14) Uani 0.75 1 d . . P A 1
O2 O 0.7915(5) 0.4713(2) 0.8007(3) 0.0291(13) Uani 0.75 1 d . . P A 1
C43 C 0.3899(6) 0.5413(2) 0.8412(3) 0.0275(14) Uani 1 1 d . . . . .
C35 C 0.6295(7) 0.6372(3) 0.9449(3) 0.0311(15) Uani 1 1 d . . . . .
C2 C 1.0719(6) 0.4499(3) 0.8557(3) 0.0326(16) Uani 1 1 d . . . . .
C53 C 0.6706(6) 0.6787(2) 0.6947(3) 0.0284(15) Uani 1 1 d . . . . .
C44 C 0.3347(6) 0.5889(3) 0.8524(3) 0.0317(15) Uani 1 1 d . . . . .
C54 C 0.5992(7) 0.7178(2) 0.6689(3) 0.0326(16) Uani 1 1 d . . . . .
C34 C 0.7509(7) 0.6381(2) 0.9181(3) 0.0333(16) Uani 1 1 d . . . . .
C47 C 0.4234(6) 0.5395(3) 0.7790(3) 0.0342(16) Uani 1 1 d . . . . .
C15 C 0.6991(7) 0.3553(3) 0.8160(3) 0.0386(18) Uani 1 1 d . . . . .
C11 C 0.7008(7) 0.3475(2) 0.7527(3) 0.0336(16) Uani 1 1 d . . . . .
C46 C 0.3878(6) 0.5859(3) 0.7523(3) 0.0367(17) Uani 1 1 d . . . . .
C12 C 0.8048(7) 0.3161(3) 0.7395(3) 0.0355(16) Uani 1 1 d . . . . .
C33 C 0.7552(7) 0.6783(3) 0.8770(3) 0.0363(17) Uani 1 1 d . . . . .
C30 C 0.7412(6) 0.5125(3) 0.8130(3) 0.0293(15) Uani 1 1 d . . . . .
C3 C 1.1209(7) 0.4008(3) 0.8449(3) 0.0344(16) Uani 1 1 d . . . . .
C5 C 1.1404(6) 0.4475(3) 0.7575(3) 0.0366(17) Uani 1 1 d . . . . .
C45 C 0.3323(7) 0.6171(3) 0.7976(4) 0.0374(17) Uani 1 1 d . . . . .
C4 C 1.1637(6) 0.3992(3) 0.7840(3) 0.0367(17) Uani 1 1 d . . . . .
C58 C 0.7838(7) 0.6633(3) 0.6674(3) 0.0350(16) Uani 1 1 d . . . . .
C36 C 0.5614(7) 0.6789(3) 0.9215(3) 0.0395(17) Uani 1 1 d . . . . .
C1 C 1.0832(6) 0.4786(3) 0.8015(3) 0.0360(17) Uani 1 1 d . . . . .
C56 C 0.7456(8) 0.7228(2) 0.5841(3) 0.0376(18) Uani 1 1 d . . . . .
C37 C 0.6375(8) 0.7037(3) 0.8792(4) 0.0435(19) Uani 1 1 d . . . . .
C55 C 0.6375(7) 0.7384(3) 0.6140(3) 0.0379(17) Uani 1 1 d . . . . .
H55 H 0.587068 0.764485 0.596024 0.046 Uiso 1 1 calc R . . . .
C21 C 0.9092(7) 0.4228(3) 0.6180(3) 0.0351(17) Uani 1 1 d . . . . .
C48 C 0.3935(7) 0.4977(3) 0.8849(3) 0.0414(18) Uani 1 1 d . . . . .
H48A H 0.392754 0.510847 0.926820 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.471023 0.477784 0.878388 0.062 Uiso 1 1 calc GR . . . .
H48C H 0.319172 0.475894 0.878222 0.062 Uiso 1 1 calc GR . . . .
C51 C 0.3991(8) 0.5977(3) 0.6855(3) 0.051(2) Uani 1 1 d . . . . .
H51A H 0.380369 0.633896 0.678525 0.077 Uiso 1 1 calc GR . . . .
H51B H 0.338744 0.576628 0.662368 0.077 Uiso 1 1 calc GR . . . .
H51C H 0.485659 0.590181 0.671893 0.077 Uiso 1 1 calc GR . . . .
C14 C 0.8026(8) 0.3294(3) 0.8418(3) 0.0437(19) Uani 1 1 d . . . . .
C13 C 0.8685(7) 0.3045(2) 0.7939(4) 0.0401(18) Uani 1 1 d . . . . .
C7 C 1.0266(8) 0.4688(3) 0.9164(3) 0.0459(19) Uani 1 1 d . . . . .
H7A H 0.968512 0.497639 0.910278 0.069 Uiso 1 1 calc GR . . . .
H7B H 1.099470 0.479952 0.941023 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.982118 0.441192 0.937687 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.6055(7) 0.3656(3) 0.7073(4) 0.0439(19) Uani 1 1 d . . . . .
H16A H 0.570064 0.398310 0.720801 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.537166 0.340333 0.703645 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.646345 0.370053 0.667544 0.066 Uiso 1 1 calc GR . . . .
C40 C 0.5848(8) 0.6018(3) 0.9940(3) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.507850 0.584075 0.980157 0.076 Uiso 1 1 calc GR . . . .
H40B H 0.565957 0.621443 1.030962 0.076 Uiso 1 1 calc GR . . . .
H40C H 0.651200 0.576629 1.003012 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.9948(7) 0.3951(3) 0.5818(4) 0.0418(18) Uani 1 1 d . . . . .
C60 C 0.7831(9) 0.7447(3) 0.5234(3) 0.054(2) Uani 1 1 d . . . . .
H60A H 0.761111 0.720454 0.490924 0.081 Uiso 1 1 calc GR . . . .
H60B H 0.874766 0.751020 0.523106 0.081 Uiso 1 1 calc GR . . . .
H60C H 0.737757 0.776934 0.516573 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.8269(7) 0.4578(3) 0.5934(3) 0.0374(17) Uani 1 1 d . . . . .
C6 C 1.0509(7) 0.5335(3) 0.7920(4) 0.049(2) Uani 1 1 d . . . . .
H6A H 1.000664 0.537136 0.754465 0.073 Uiso 1 1 calc GR . . . .
H6B H 1.129179 0.553445 0.788532 0.073 Uiso 1 1 calc GR . . . .
H6C H 1.001517 0.545884 0.826811 0.073 Uiso 1 1 calc GR . . . .
C8 C 1.1490(8) 0.3615(3) 0.8930(4) 0.048(2) Uani 1 1 d . . . . .
H8A H 1.082309 0.362153 0.923994 0.073 Uiso 1 1 calc GR . . . .
H8B H 1.231138 0.369010 0.912170 0.073 Uiso 1 1 calc GR . . . .
H8C H 1.152014 0.327503 0.874125 0.073 Uiso 1 1 calc GR . . . .
C61 C 0.8676(7) 0.6238(3) 0.6954(4) 0.0446(19) Uani 1 1 d . . . . .
H61A H 0.883033 0.632317 0.738420 0.067 Uiso 1 1 calc GR . . . .
H61B H 0.948649 0.622860 0.673625 0.067 Uiso 1 1 calc GR . . . .
H61C H 0.826433 0.590321 0.692651 0.067 Uiso 1 1 calc GR . . . .
C39 C 0.8636(8) 0.6058(3) 0.9355(4) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.834605 0.575407 0.957601 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.920845 0.625655 0.961706 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.908666 0.595250 0.898524 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.4736(7) 0.4932(3) 0.7475(4) 0.052(2) Uani 1 1 d . . . . .
H52A H 0.499081 0.502178 0.705839 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.407317 0.466901 0.745825 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.547163 0.480015 0.770034 0.078 Uiso 1 1 calc GR . . . .
C59 C 0.4802(7) 0.7368(3) 0.6977(4) 0.051(2) Uani 1 1 d . . . . .
H59A H 0.408238 0.730501 0.670188 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.487734 0.773513 0.705559 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.466506 0.718723 0.736350 0.076 Uiso 1 1 calc GR . . . .
C57 C 0.8177(7) 0.6857(3) 0.6127(3) 0.0362(16) Uani 1 1 d . . . . .
H57 H 0.894297 0.675058 0.593822 0.043 Uiso 1 1 calc R . . . .
C25 C 0.9925(8) 0.4057(3) 0.5193(4) 0.054(2) Uani 1 1 d . . . . .
H25 H 1.050254 0.388202 0.493528 0.065 Uiso 1 1 calc R . . . .
C49 C 0.2589(7) 0.6014(3) 0.9088(4) 0.048(2) Uani 1 1 d . . . . .
H49A H 0.183356 0.579560 0.910188 0.072 Uiso 1 1 calc GR . . . .
H49B H 0.232922 0.637329 0.907482 0.072 Uiso 1 1 calc GR . . . .
H49C H 0.311182 0.595350 0.945197 0.072 Uiso 1 1 calc GR . . . .
C50 C 0.2604(8) 0.6657(3) 0.7882(4) 0.058(2) Uani 1 1 d . . . . .
H50A H 0.296239 0.692475 0.814431 0.087 Uiso 1 1 calc GR . . . .
H50B H 0.171009 0.660411 0.798505 0.087 Uiso 1 1 calc GR . . . .
H50C H 0.266981 0.676225 0.745313 0.087 Uiso 1 1 calc GR . . . .
C24 C 0.9109(9) 0.4400(3) 0.4937(4) 0.052(2) Uani 1 1 d . . . . .
C10 C 1.1768(8) 0.4656(4) 0.6947(4) 0.057(2) Uani 1 1 d . . . . .
H10A H 1.226636 0.439032 0.674247 0.086 Uiso 1 1 calc GR . . . .
H10B H 1.227576 0.496849 0.698093 0.086 Uiso 1 1 calc GR . . . .
H10C H 1.099868 0.472636 0.670767 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.8295(8) 0.4658(3) 0.5313(4) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.772774 0.490102 0.513900 0.059 Uiso 1 1 calc R . . . .
C9 C 1.2394(8) 0.3563(3) 0.7570(4) 0.055(2) Uani 1 1 d . . . . .
H9A H 1.194669 0.323945 0.763452 0.082 Uiso 1 1 calc GR . . . .
H9B H 1.322904 0.354847 0.776889 0.082 Uiso 1 1 calc GR . . . .
H9C H 1.250121 0.362182 0.713155 0.082 Uiso 1 1 calc GR . . . .
C32 C 0.6922(9) 0.4993(4) 0.9194(4) 0.036(2) Uani 0.75 1 d . . P A 1
C20 C 0.5956(9) 0.3802(3) 0.8509(4) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.631150 0.396627 0.887398 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.533312 0.354357 0.863182 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.553978 0.405946 0.825244 0.090 Uiso 1 1 calc GR . . . .
C17 C 0.8316(9) 0.2955(3) 0.6772(4) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.834377 0.323770 0.647880 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.764536 0.271498 0.665363 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.913618 0.277807 0.677601 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.9719(9) 0.2658(3) 0.8011(5) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.934909 0.231491 0.801963 0.093 Uiso 1 1 calc GR . . . .
H18B H 1.017923 0.272155 0.839389 0.093 Uiso 1 1 calc GR . . . .
H18C H 1.030676 0.268545 0.766709 0.093 Uiso 1 1 calc GR . . . .
C19 C 0.8254(9) 0.3240(4) 0.9093(4) 0.068(3) Uani 1 1 d . . . . .
H19A H 0.903073 0.304205 0.916279 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.753299 0.306367 0.927901 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.834789 0.357985 0.927634 0.102 Uiso 1 1 calc GR . . . .
C38 C 0.8680(9) 0.6963(4) 0.8421(4) 0.067(3) Uani 1 1 d . . . . .
H38A H 0.927925 0.667968 0.837085 0.101 Uiso 1 1 calc GR . . . .
H38B H 0.909440 0.724202 0.864382 0.101 Uiso 1 1 calc GR . . . .
H38C H 0.840696 0.708531 0.801782 0.101 Uiso 1 1 calc GR . . . .
C27 C 0.7390(9) 0.4871(3) 0.6334(4) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.686523 0.463174 0.656801 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.684197 0.508851 0.608194 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.788373 0.508394 0.661644 0.087 Uiso 1 1 calc GR . . . .
C29 C 1.0847(8) 0.3570(3) 0.6066(4) 0.057(2) Uani 1 1 d . . . . .
H29A H 1.079826 0.356915 0.651329 0.085 Uiso 1 1 calc GR . . . .
H29B H 1.171147 0.365830 0.594109 0.085 Uiso 1 1 calc GR . . . .
H29C H 1.062675 0.323074 0.590962 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.6830(8) 0.5265(3) 0.8701(4) 0.031(2) Uani 0.75 1 d . . P A 1
C41 C 0.4410(8) 0.7004(4) 0.9474(5) 0.067(3) Uani 1 1 d . . . . .
H41A H 0.383799 0.710266 0.913963 0.101 Uiso 1 1 calc GR . . . .
H41B H 0.460818 0.730559 0.972298 0.101 Uiso 1 1 calc GR . . . .
H41C H 0.399731 0.674561 0.972852 0.101 Uiso 1 1 calc GR . . . .
C42 C 0.6093(11) 0.7531(3) 0.8476(5) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.651235 0.753572 0.807701 0.113 Uiso 1 1 calc GR . . . .
H42B H 0.640913 0.781604 0.872453 0.113 Uiso 1 1 calc GR . . . .
H42C H 0.517430 0.756610 0.841811 0.113 Uiso 1 1 calc GR . . . .
C28 C 0.9110(11) 0.4507(4) 0.4260(4) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.988643 0.469133 0.415169 0.122 Uiso 1 1 calc GR . . . .
H28B H 0.836842 0.471559 0.415339 0.122 Uiso 1 1 calc GR . . . .
H28C H 0.907437 0.418331 0.403554 0.122 Uiso 1 1 calc GR . . . .
O2' O 0.7027(14) 0.5503(6) 0.8225(8) 0.018(3) Uiso 0.25 1 d . . P A 2
O3' O 0.8006(15) 0.4966(6) 0.7616(8) 0.024(4) Uiso 0.25 1 d . . P A 2
C7AA C 0.740(2) 0.4681(10) 0.9134(11) 0.023(5) Uiso 0.25 1 d . . P A 2
C5S C 0.258(2) 0.8127(10) 1.0332(10) 0.107(7) Uiso 0.6 1 d D . P B 1
H5SA H 0.188719 0.793284 1.014398 0.161 Uiso 1 1 calc R . . B 1
H5SB H 0.313140 0.789451 1.056388 0.161 Uiso 1 1 calc R . . B 1
H5SC H 0.223124 0.838575 1.060732 0.161 Uiso 1 1 calc R . . B 1
C3S C 0.434(2) 0.8657(9) 1.0228(10) 0.113(8) Uiso 0.6 1 d D . P B 1
H3SA H 0.396659 0.892418 1.049161 0.135 Uiso 1 1 calc R . . B 1
H3SB H 0.484317 0.841463 1.047966 0.135 Uiso 1 1 calc R . . B 1
C4S C 0.3356(19) 0.8389(8) 0.9834(9) 0.104(7) Uiso 0.6 1 d D . P B 1
H4SA H 0.374776 0.813925 0.955245 0.125 Uiso 1 1 calc R . . B 1
H4SB H 0.283787 0.863580 0.959635 0.125 Uiso 1 1 calc R . . B 1
C2S C 0.510(2) 0.8877(8) 0.9711(10) 0.193(9) Uiso 1 1 d D . . . .
H2SA H 0.540020 0.859589 0.944749 0.231 Uiso 0.6 1 calc R . P B 1
H2SB H 0.453957 0.909983 0.946144 0.231 Uiso 0.6 1 calc R . P B 1
H2SC H 0.569690 0.860214 0.959895 0.231 Uiso 0.4 1 calc R . P B 2
H2SD H 0.537596 0.897560 1.012764 0.231 Uiso 0.4 1 calc R . P B 2
C5S' C 0.212(4) 0.8015(18) 1.008(2) 0.145(17) Uiso 0.4 1 d D . P B 2
C3S' C 0.419(3) 0.8577(11) 0.9885(14) 0.079(8) Uiso 0.4 1 d D . P B 2
C4S' C 0.329(3) 0.8300(13) 1.0322(15) 0.103(11) Uiso 0.4 1 d D . P B 2
C1S C 0.615(2) 0.9164(10) 0.9919(13) 0.147(10) Uiso 0.6 1 d D . P B 1
H1SA H 0.661136 0.929980 0.956739 0.221 Uiso 1 1 calc R . . B 1
H1SB H 0.585171 0.944723 1.017359 0.221 Uiso 1 1 calc R . . B 1
H1SC H 0.671223 0.894335 1.015964 0.221 Uiso 1 1 calc R . . B 1
C1S' C 0.574(4) 0.9271(16) 0.9407(19) 0.133(13) Uiso 0.4 1 d . . P B 2
C1AA C 0.778(2) 0.4682(9) 0.8578(11) 0.021(5) Uiso 0.25 1 d . . P A 2


_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 O1 2.075(4) . ?
U1 O2 2.137(6) . ?
U1 C2 2.725(7) . ?
U1 C15 2.731(6) . ?
U1 C11 2.711(6) . ?
U1 C12 2.727(6) . ?
U1 C3 2.741(7) . ?
U1 C5 2.710(6) . ?
U1 C4 2.733(7) . ?
U1 C1 2.698(7) . ?
U1 C14 2.749(7) . ?
U1 O3' 2.594(16) . ?
U2 O5 2.114(4) . ?
U2 O3 2.461(6) . ?
U2 C35 2.745(6) . ?
U2 C34 2.756(7) . ?
U2 C47 2.740(7) . ?
U2 C46 2.707(7) . ?
U2 C33 2.735(6) . ?
U2 C45 2.744(7) . ?
U2 C36 2.764(7) . ?
U2 C37 2.738(7) . ?
U2 C31 2.639(9) . ?
U2 O2' 2.019(16) . ?
O5 C53 1.359(7) . ?
O1 C21 1.374(8) . ?
O4 C32 1.193(11) . ?
O4 C7AA 1.24(3) . ?
O3 C30 1.297(8) . ?
O2 C30 1.233(8) . ?
C43 C44 1.397(9) . ?
C43 C47 1.411(9) . ?
C43 C48 1.488(9) . ?
C35 C34 1.410(10) . ?
C35 C36 1.401(10) . ?
C35 C40 1.498(10) . ?
C2 C3 1.405(9) . ?
C2 C1 1.409(10) . ?
C2 C7 1.499(10) . ?
C53 C54 1.388(9) . ?
C53 C58 1.396(9) . ?
C44 C45 1.408(10) . ?
C44 C49 1.508(10) . ?
C54 C55 1.378(9) . ?
C54 C59 1.491(10) . ?
C34 C33 1.385(9) . ?
C34 C39 1.505(10) . ?
C47 C46 1.395(10) . ?
C47 C52 1.493(10) . ?
C15 C11 1.401(10) . ?
C15 C14 1.400(11) . ?
C15 C20 1.486(10) . ?
C11 C12 1.401(10) . ?
C11 C16 1.486(10) . ?
C46 C45 1.413(10) . ?
C46 C51 1.502(10) . ?
C12 C13 1.397(10) . ?
C12 C17 1.495(10) . ?
C33 C37 1.408(10) . ?
C33 C38 1.492(10) . ?
C30 C31 1.442(11) . ?
C30 O2' 1.090(16) . ?
C30 O3' 1.355(18) . ?
C30 C1AA 1.57(2) . ?
C3 C4 1.410(10) . ?
C3 C8 1.502(10) . ?
C5 C4 1.413(10) . ?
C5 C1 1.399(10) . ?
C5 C10 1.506(10) . ?
C45 C50 1.495(10) . ?
C4 C9 1.498(10) . ?
C58 C61 1.490(10) . ?
C58 C57 1.382(9) . ?
C36 C37 1.389(10) . ?
C36 C41 1.502(10) . ?
C1 C6 1.490(10) . ?
C56 C55 1.378(10) . ?
C56 C60 1.502(10) . ?
C56 C57 1.380(10) . ?
C37 C42 1.496(11) . ?
C55 H55 0.9500 . ?
C21 C26 1.404(10) . ?
C21 C22 1.370(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C14 C13 1.419(11) . ?
C14 C19 1.502(11) . ?
C13 C18 1.494(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C26 C25 1.396(11) . ?
C26 C29 1.477(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C22 C23 1.377(10) . ?
C22 C27 1.489(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57 H57 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.361(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C24 C23 1.370(12) . ?
C24 C28 1.509(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 C31 1.295(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7AA C1AA 1.28(3) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C4S 1.528(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.519(13) . ?
C3S C2S 1.501(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S H2SD 0.9900 . ?
C2S C3S' 1.29(3) . ?
C2S C1S 1.411(17) . ?
C2S C1S' 1.40(4) . ?
C5S' C4S' 1.534(19) . ?
C3S' C4S' 1.532(19) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

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 102.2(2) . . ?
O1 U1 C2 126.83(19) . . ?
O1 U1 C15 113.3(2) . . ?
O1 U1 C11 84.01(19) . . ?
O1 U1 C12 79.00(19) . . ?
O1 U1 C3 123.2(2) . . ?
O1 U1 C5 78.98(19) . . ?
O1 U1 C4 93.50(19) . . ?
O1 U1 C1 98.1(2) . . ?
O1 U1 C14 127.6(2) . . ?
O1 U1 O3' 79.8(4) . . ?
O2 U1 C2 82.4(2) . . ?
O2 U1 C15 81.3(2) . . ?
O2 U1 C11 92.9(2) . . ?
O2 U1 C12 122.7(2) . . ?
O2 U1 C3 111.3(2) . . ?
O2 U1 C5 104.6(2) . . ?
O2 U1 C4 127.1(2) . . ?
O2 U1 C1 78.1(2) . . ?
O2 U1 C14 102.1(2) . . ?
C2 U1 C15 119.7(2) . . ?
C2 U1 C12 142.0(2) . . ?
C2 U1 C3 29.78(19) . . ?
C2 U1 C4 49.3(2) . . ?
C2 U1 C14 101.9(2) . . ?
C15 U1 C3 116.0(2) . . ?
C15 U1 C4 136.7(2) . . ?
C15 U1 C14 29.6(2) . . ?
C11 U1 C2 149.1(2) . . ?
C11 U1 C15 29.8(2) . . ?
C11 U1 C12 29.9(2) . . ?
C11 U1 C3 135.8(2) . . ?
C11 U1 C4 139.2(2) . . ?
C11 U1 C14 49.2(2) . . ?
C12 U1 C15 48.9(2) . . ?
C12 U1 C3 114.9(2) . . ?
C12 U1 C4 109.7(2) . . ?
C12 U1 C14 48.9(2) . . ?
C3 U1 C14 88.7(2) . . ?
C5 U1 C2 49.4(2) . . ?
C5 U1 C15 165.3(2) . . ?
C5 U1 C11 157.8(2) . . ?
C5 U1 C12 130.9(2) . . ?
C5 U1 C3 49.5(2) . . ?
C5 U1 C4 30.1(2) . . ?
C5 U1 C14 136.3(2) . . ?
C4 U1 C3 29.9(2) . . ?
C4 U1 C14 107.1(2) . . ?
C1 U1 C2 30.1(2) . . ?
C1 U1 C15 145.4(2) . . ?
C1 U1 C11 171.0(2) . . ?
C1 U1 C12 159.1(2) . . ?
C1 U1 C3 49.5(2) . . ?
C1 U1 C5 30.0(2) . . ?
C1 U1 C4 49.6(2) . . ?
C1 U1 C14 132.0(2) . . ?
O3' U1 C2 88.7(4) . . ?
O3' U1 C15 98.3(4) . . ?
O3' U1 C11 99.3(4) . . ?
O3' U1 C12 126.3(4) . . ?
O3' U1 C3 118.1(4) . . ?
O3' U1 C5 91.7(4) . . ?
O3' U1 C4 120.3(4) . . ?
O3' U1 C1 72.6(4) . . ?
O3' U1 C14 123.7(4) . . ?
O5 U2 O3 81.67(19) . . ?
O5 U2 C35 126.83(19) . . ?
O5 U2 C34 108.02(19) . . ?
O5 U2 C47 103.2(2) . . ?
O5 U2 C46 81.23(19) . . ?
O5 U2 C33 80.44(19) . . ?
O5 U2 C45 91.77(19) . . ?
O5 U2 C36 107.1(2) . . ?
O5 U2 C37 80.0(2) . . ?
O5 U2 C31 131.8(2) . . ?
O3 U2 C35 120.8(2) . . ?
O3 U2 C34 98.6(2) . . ?
O3 U2 C47 74.2(2) . . ?
O3 U2 C46 90.3(2) . . ?
O3 U2 C33 104.3(2) . . ?
O3 U2 C45 119.8(2) . . ?
O3 U2 C36 147.0(2) . . ?
O3 U2 C37 132.9(2) . . ?
O3 U2 C31 51.8(2) . . ?
C35 U2 C34 29.7(2) . . ?
C35 U2 C36 29.5(2) . . ?
C34 U2 C36 48.5(2) . . ?
C47 U2 C35 128.3(2) . . ?
C47 U2 C34 146.6(2) . . ?
C47 U2 C45 49.2(2) . . ?
C47 U2 C36 131.1(2) . . ?
C46 U2 C35 138.2(2) . . ?
C46 U2 C34 167.9(2) . . ?
C46 U2 C47 29.7(2) . . ?
C46 U2 C33 154.5(2) . . ?
C46 U2 C45 30.0(2) . . ?
C46 U2 C36 122.1(2) . . ?
C46 U2 C37 128.6(2) . . ?
C33 U2 C35 48.9(2) . . ?
C33 U2 C34 29.2(2) . . ?
C33 U2 C47 175.7(2) . . ?
C33 U2 C45 133.6(2) . . ?
C33 U2 C36 48.7(2) . . ?
C33 U2 C37 29.8(2) . . ?
C45 U2 C35 110.6(2) . . ?
C45 U2 C34 139.2(2) . . ?
C45 U2 C36 92.1(2) . . ?
C37 U2 C35 48.7(2) . . ?
C37 U2 C34 48.5(2) . . ?
C37 U2 C47 152.5(2) . . ?
C37 U2 C45 103.8(2) . . ?
C37 U2 C36 29.2(2) . . ?
C31 U2 C35 77.7(2) . . ?
C31 U2 C34 72.3(2) . . ?
C31 U2 C47 78.2(2) . . ?
C31 U2 C46 107.7(2) . . ?
C31 U2 C33 97.7(2) . . ?
C31 U2 C45 119.9(2) . . ?
C31 U2 C36 106.8(2) . . ?
C31 U2 C37 120.4(2) . . ?
O2' U2 O5 105.3(5) . . ?
O2' U2 C35 97.0(5) . . ?
O2' U2 C34 80.8(5) . . ?
O2' U2 C47 79.7(5) . . ?
O2' U2 C46 104.7(5) . . ?
O2' U2 C33 97.2(5) . . ?
O2' U2 C45 128.8(5) . . ?
O2' U2 C36 125.9(5) . . ?
O2' U2 C37 126.4(5) . . ?
C53 O5 U2 173.5(4) . . ?
C21 O1 U1 176.1(4) . . ?
C30 O3 U2 105.7(5) . . ?
C30 O2 U1 170.1(5) . . ?
C44 C43 U2 75.2(4) . . ?
C44 C43 C47 107.8(6) . . ?
C44 C43 C48 125.4(6) . . ?
C47 C43 U2 73.1(4) . . ?
C47 C43 C48 126.2(6) . . ?
C48 C43 U2 124.8(4) . . ?
C34 C35 U2 75.6(4) . . ?
C34 C35 C40 126.7(7) . . ?
C36 C35 U2 76.0(4) . . ?
C36 C35 C34 107.4(6) . . ?
C36 C35 C40 125.6(7) . . ?
C40 C35 U2 119.0(5) . . ?
C3 C2 U1 75.7(4) . . ?
C3 C2 C1 108.2(6) . . ?
C3 C2 C7 124.7(7) . . ?
C1 C2 U1 73.9(4) . . ?
C1 C2 C7 126.9(6) . . ?
C7 C2 U1 120.5(5) . . ?
O5 C53 C54 121.3(6) . . ?
O5 C53 C58 118.7(6) . . ?
C54 C53 C58 120.1(6) . . ?
C43 C44 U2 75.8(4) . . ?
C43 C44 C45 108.8(6) . . ?
C43 C44 C49 124.0(6) . . ?
C45 C44 U2 73.6(4) . . ?
C45 C44 C49 125.2(6) . . ?
C49 C44 U2 129.7(5) . . ?
C53 C54 C59 121.8(6) . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 C59 119.3(6) . . ?
C35 C34 U2 74.7(4) . . ?
C35 C34 C39 127.0(7) . . ?
C33 C34 U2 74.5(4) . . ?
C33 C34 C35 108.4(6) . . ?
C33 C34 C39 124.2(7) . . ?
C39 C34 U2 122.6(5) . . ?
C43 C47 U2 77.4(4) . . ?
C43 C47 C52 124.3(7) . . ?
C46 C47 U2 73.9(4) . . ?
C46 C47 C43 107.9(6) . . ?
C46 C47 C52 127.4(7) . . ?
C52 C47 U2 120.4(5) . . ?
C11 C15 U1 74.3(4) . . ?
C11 C15 C20 125.8(8) . . ?
C14 C15 U1 75.9(4) . . ?
C14 C15 C11 108.4(7) . . ?
C14 C15 C20 125.2(8) . . ?
C20 C15 U1 122.7(5) . . ?
C15 C11 U1 75.9(4) . . ?
C15 C11 C16 127.1(7) . . ?
C12 C11 U1 75.7(4) . . ?
C12 C11 C15 107.5(7) . . ?
C12 C11 C16 125.2(7) . . ?
C16 C11 U1 117.9(4) . . ?
C47 C46 U2 76.5(4) . . ?
C47 C46 C45 108.7(6) . . ?
C47 C46 C51 124.3(7) . . ?
C45 C46 U2 76.4(4) . . ?
C45 C46 C51 126.9(7) . . ?
C51 C46 U2 117.1(4) . . ?
C11 C12 U1 74.4(4) . . ?
C11 C12 C17 123.4(7) . . ?
C13 C12 U1 76.5(4) . . ?
C13 C12 C11 109.0(6) . . ?
C13 C12 C17 127.4(7) . . ?
C17 C12 U1 119.7(5) . . ?
C34 C33 U2 76.2(4) . . ?
C34 C33 C37 107.7(6) . . ?
C34 C33 C38 127.0(8) . . ?
C37 C33 U2 75.2(4) . . ?
C37 C33 C38 124.9(7) . . ?
C38 C33 U2 120.3(5) . . ?
O3 C30 C31 109.3(7) . . ?
O2 C30 O3 123.7(7) . . ?
O2 C30 C31 126.6(7) . . ?
O2' C30 O3' 127.7(13) . . ?
O2' C30 C1AA 130.1(14) . . ?
O3' C30 C1AA 100.2(12) . . ?
C2 C3 U1 74.5(4) . . ?
C2 C3 C4 107.9(6) . . ?
C2 C3 C8 125.5(7) . . ?
C4 C3 U1 74.8(4) . . ?
C4 C3 C8 125.3(7) . . ?
C8 C3 U1 126.8(5) . . ?
C4 C5 U1 75.8(4) . . ?
C4 C5 C10 127.7(7) . . ?
C1 C5 U1 74.5(4) . . ?
C1 C5 C4 108.2(6) . . ?
C1 C5 C10 124.0(7) . . ?
C10 C5 U1 118.8(5) . . ?
C44 C45 U2 76.9(4) . . ?
C44 C45 C46 106.8(6) . . ?
C44 C45 C50 124.8(7) . . ?
C46 C45 U2 73.5(4) . . ?
C46 C45 C50 127.3(7) . . ?
C50 C45 U2 124.5(5) . . ?
C3 C4 U1 75.4(4) . . ?
C3 C4 C5 107.7(6) . . ?
C3 C4 C9 124.7(7) . . ?
C5 C4 U1 74.1(4) . . ?
C5 C4 C9 126.9(7) . . ?
C9 C4 U1 124.1(5) . . ?
C53 C58 C61 122.0(6) . . ?
C57 C58 C53 118.3(6) . . ?
C57 C58 C61 119.7(7) . . ?
C35 C36 U2 74.5(4) . . ?
C35 C36 C41 125.9(7) . . ?
C37 C36 U2 74.3(4) . . ?
C37 C36 C35 108.1(7) . . ?
C37 C36 C41 124.6(7) . . ?
C41 C36 U2 127.7(5) . . ?
C2 C1 U1 76.0(4) . . ?
C2 C1 C6 127.6(7) . . ?
C5 C1 U1 75.5(4) . . ?
C5 C1 C2 108.0(6) . . ?
C5 C1 C6 124.3(7) . . ?
C6 C1 U1 118.4(5) . . ?
C55 C56 C60 122.0(7) . . ?
C55 C56 C57 116.5(6) . . ?
C57 C56 C60 121.5(7) . . ?
C33 C37 U2 75.0(4) . . ?
C33 C37 C42 124.4(8) . . ?
C36 C37 U2 76.4(4) . . ?
C36 C37 C33 108.3(6) . . ?
C36 C37 C42 126.8(8) . . ?
C42 C37 U2 121.4(5) . . ?
C54 C55 C56 123.0(7) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
O1 C21 C26 118.7(7) . . ?
C22 C21 O1 119.2(6) . . ?
C22 C21 C26 122.1(7) . . ?
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 . . ?
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 . . ?
C15 C14 U1 74.5(4) . . ?
C15 C14 C13 107.9(7) . . ?
C15 C14 C19 124.3(8) . . ?
C13 C14 U1 75.5(4) . . ?
C13 C14 C19 127.3(8) . . ?
C19 C14 U1 122.4(5) . . ?
C12 C13 U1 74.0(4) . . ?
C12 C13 C14 107.2(7) . . ?
C12 C13 C18 125.7(7) . . ?
C14 C13 U1 74.7(4) . . ?
C14 C13 C18 126.3(8) . . ?
C18 C13 U1 125.0(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 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C21 C26 C29 123.5(7) . . ?
C25 C26 C21 116.3(8) . . ?
C25 C26 C29 120.2(7) . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C21 C22 C23 118.3(7) . . ?
C21 C22 C27 120.5(7) . . ?
C23 C22 C27 121.2(7) . . ?
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 . . ?
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 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C57 H57 118.4 . . ?
C56 C57 C58 123.1(7) . . ?
C56 C57 H57 118.4 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 C26 122.8(8) . . ?
C24 C25 H25 118.6 . . ?
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 . . ?
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 . . ?
C25 C24 C23 118.3(7) . . ?
C25 C24 C28 121.5(9) . . ?
C23 C24 C28 120.2(9) . . ?
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 . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.3(8) . . ?
C24 C23 H23 118.9 . . ?
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 . . ?
O4 C32 C31 178.1(10) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 . . ?
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 . . ?
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 . . ?
C30 C31 U2 93.1(5) . . ?
C32 C31 U2 143.4(7) . . ?
C32 C31 C30 123.5(8) . . ?
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 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 . . ?
C30 O2' U2 162.4(13) . . ?
C30 O3' U1 112.7(10) . . ?
O4 C7AA C1AA 171(3) . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H3SA C3S H3SB 110.0 . . ?
C4S C3S H3SA 112.5 . . ?
C4S C3S H3SB 112.5 . . ?
C2S C3S H3SA 112.5 . . ?
C2S C3S H3SB 112.5 . . ?
C2S C3S C4S 96.4(16) . . ?
C5S C4S H4SA 111.9 . . ?
C5S C4S H4SB 111.9 . . ?
C3S C4S C5S 99.6(17) . . ?
C3S C4S H4SA 111.9 . . ?
C3S C4S H4SB 111.9 . . ?
H4SA C4S H4SB 109.6 . . ?
C3S C2S H2SA 109.1 . . ?
C3S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.9 . . ?
H2SC C2S H2SD 103.3 . . ?
C3S' C2S H2SC 95.9 . . ?
C3S' C2S H2SD 95.9 . . ?
C3S' C2S C1S' 161(3) . . ?
C1S C2S C3S 112(2) . . ?
C1S C2S H2SA 109.1 . . ?
C1S C2S H2SB 109.1 . . ?
C1S' C2S H2SC 95.9 . . ?
C1S' C2S H2SD 95.9 . . ?
C2S C3S' C4S' 158(3) . . ?
C3S' C4S' C5S' 121(3) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C30 C1AA U1 97.5(11) . . ?
C7AA C1AA U1 141.1(19) . . ?
C7AA C1AA C30 121(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2220206'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_9                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: High angle diffraction was too weak to be harvested due
to crystal size, large unit cell, and disorder.
;
_vrf_PLAT220_9                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.9 Ratio 
RESPONSE: Moiety is a coordination complex in which some ligands have greater
freedom for thermal motion than others.
;
_vrf_PLAT342_9                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02277 Ang.  
RESPONSE: Precision is low due to absence of strong high-angle data.
;
# end Validation Reply Form

_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H82 O6 S U2, 1.5(C7 H8)'
_chemical_formula_sum            'C70.50 H94 O6 S U2'
_chemical_formula_weight         1545.57
_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'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
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'

_cell_length_a                   56.6846(17)
_cell_length_b                   56.6846(17)
_cell_length_c                   10.2786(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28601.9(19)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8471
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      48.02
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.267
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             13770
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_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_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5414
_reflns_number_total             6685
_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       '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)'
_computing_structure_solution    ?
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      0.944
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 . . . .


_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 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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2220203'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_6                   
;
PROBLEM: Atom C54             has ADP max/min Ratio .....        5.9 prolat
RESPONSE: Light atom ADPs are affected by unmodeled rotational disorder and
packing faults of crystalline layers.
;
_vrf_PLAT412_6                   
;
PROBLEM: Short Intra XH3 .. XHn     H16B     ..H20C     .       1.63 Ang.  
RESPONSE: H atoms on methyl groups of disordered Cp* ligands were constrained
to an idealized staggered geometry which neglects intermolecular contacts.
;
_vrf_PLAT971_6                   
;
PROBLEM: Check Calcd Resid. Dens.  1.21Ang From C48             5.02 eA-3  
RESPONSE: The unmodeled, correlated shifting of slabs of molecules relative
to the main domain results in large negative peaks due to overestimation of 
the structure factors for full occupancy U atoms and large positive peaks where
U atoms of shifted layers superimpose on the structure.
;
_vrf_PLAT972_6                   
;
PROBLEM: Check Calcd Resid. Dens.  1.43Ang From C45'           -8.80 eA-3  
RESPONSE: The unmodeled, correlated shifting of slabs of molecules relative
to the main domain results in large negative peaks due to overestimation of 
the structure factors for full occupancy U atoms and large positive peaks where
U atoms of shifted layers superimpose on the structure.
;
_vrf_PLAT220_6                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Thermal parameters are affected by uncorrected contributions to
the diffraction from other domains and rotational disorder of the ligands.
;
_vrf_PLAT242_6                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check 
RESPONSE: Thermal parameters are affected by uncorrected contributions to
the diffraction from other domains and rotational disorder of the ligands.
;
_vrf_PLAT342_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03857 Ang.  
RESPONSE: Caused by both low intensity of high-angle data and presence of
overlapping or superimposed light atom positions.
;
# end Validation Reply Form

_audit_creation_date             2022-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 O7 U2, 1.5(C5 H12)'
_chemical_formula_sum            'C69.50 H90 O7 U2'
_chemical_formula_weight         1513.47
_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'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.0997(15)
_cell_length_b                   14.4756(6)
_cell_length_c                   20.4007(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.911(3)
_cell_angle_gamma                90
_cell_volume                     12497.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.87
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    14.878
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            134606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.587
_diffrn_reflns_theta_min         3.227
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10034
_reflns_number_total             12727
_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       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_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    ?
_refine_diff_density_max         3.477
_refine_diff_density_min         -7.130
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     1041
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1225
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+2003.6687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.2921
_refine_special_details          SQUEEZE
_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
 C40'-C44' \\sim C40-C44 \\sim C43'-C44' \\sim C42'-C43' \\sim C43-C44 \\sim
C42'-C41' \\sim C43-C42 ~
 C42-C41 \\sim C40'-C41' \\sim C40-C41
 with sigma of 0.02
 C47'-C42' \\sim C46'-C41' \\sim C40'-C45' \\sim C49'-C44' \\sim C43'-C48'
\\sim C43-C48 \\sim C42-C47
 \\sim C46-C41 \\sim C49-C44 \\sim C45-C40 \\sim C49'-C44'
 with sigma of 0.02
 C46-C47 \\sim C48-C49 \\sim C46'-C47' \\sim C48'-C49' \\sim C49'-C45' \\sim
C48'-C47'
 with sigma of 0.02
 C21-C22 \\sim C26-C21 \\sim C51-C50 \\sim C55-C50
 with sigma of 0.02
 C23-C22 \\sim C26-C25 \\sim C51-C52 \\sim C55-C54
 with sigma of 0.02
 C52-C53 \\sim C53-C54 \\sim C25-C24 \\sim C23-C24
 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: C41(0.6) C42(0.6) C43(0.6) C44(0.6) C40(0.6) C46(0.6) H46A(0.6)
 H46B(0.6) H46C(0.6) C47(0.6) H47A(0.6) H47B(0.6) H47C(0.6) C48(0.6) H48A(0.6)
 H48B(0.6) H48C(0.6) C48'(0.4) H48D(0.4) H48E(0.4) H48F(0.4) C44'(0.4)
 C43'(0.4) C41'(0.4) C40'(0.4) C42'(0.4) C49(0.6) H49A(0.6) H49B(0.6) H49C(0.6)
 C49'(0.4) H49D(0.4) H49E(0.4) H49F(0.4) C47'(0.4) H47D(0.4) H47E(0.4)
 H47F(0.4) C45'(0.4) H45A(0.4) H45B(0.4) H45C(0.4) C46'(0.4) H46D(0.4)
 H46E(0.4) H46F(0.4) C45(0.6) H45D(0.6) H45E(0.6) H45F(0.6)
5.a Free rotating group:
 C41(C42,C43,C44,C40,C46,C47,C48), C33(C31,C30,C34,C36,C35,C39), C3(C4,C5,C1,
 C2,C8,C9,C10,C6,C7)
5.b Me refined with riding coordinates:
 C48'(H48D,H48E,H48F), C49'(H49D,H49E,H49F), C47'(H47D,H47E,H47F), C45'(H45A,
 H45B,H45C), C46'(H46D,H46E,H46F)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C54(H54), C52(H52)
5.d Idealised Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C36(H36A,
 H36B,H36C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C49(H49A,H49B,H49C), C45(H45D,H45E,H45F),
 C58(H58A,H58B,H58C)
5.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.10045(2) 0.04656(6) 0.11567(3) 0.0373(2) Uani 1 1 d . U . . .
U2 U 0.16758(2) 0.45587(6) -0.06568(3) 0.0347(2) Uani 1 1 d . U . . .
O6 O 0.1427(4) 0.3352(10) -0.0053(7) 0.036(3) Uani 1 1 d . U . . .
O3 O 0.1313(4) 0.0424(11) 0.0258(8) 0.045(3) Uani 1 1 d . U . . .
O4 O 0.1187(3) 0.1796(11) 0.0632(8) 0.037(3) Uani 1 1 d . U . . .
O5 O 0.1692(4) 0.2917(11) -0.0812(7) 0.039(3) Uani 1 1 d . U . . .
O7 O 0.1727(6) 0.065(2) -0.0930(12) 0.100(9) Uani 1 1 d . U . . .
C60 C 0.1490(5) 0.1764(16) -0.0249(10) 0.034(4) Uani 1 1 d . U . . .
C59 C 0.1320(5) 0.1306(16) 0.0245(11) 0.038(4) Uani 1 1 d . U . . .
C61 C 0.1540(5) 0.2697(16) -0.0363(10) 0.035(4) Uani 1 1 d . U . . .
C62 C 0.1616(5) 0.1108(16) -0.0627(10) 0.035(4) Uani 1 1 d . U . . .
O2 O 0.1944(4) 0.4609(12) -0.1414(8) 0.046(4) Uani 1 1 d . U . . .
O1 O 0.0795(3) 0.1418(13) 0.1724(7) 0.044(3) Uani 1 1 d . U . . .
C24 C 0.0430(5) 0.3380(17) 0.2845(11) 0.053(5) Uani 1 1 d D U . . .
C50 C 0.2130(5) 0.4593(17) -0.1901(12) 0.057(5) Uani 1 1 d D U . . .
C21 C 0.0679(4) 0.2040(15) 0.2083(10) 0.041(4) Uani 1 1 d D U . . .
C23 C 0.0406(5) 0.2465(18) 0.2985(11) 0.050(5) Uani 1 1 d D U . . .
H23 H 0.031267 0.227850 0.335049 0.060 Uiso 1 1 calc R . . . .
C22 C 0.0516(4) 0.1818(17) 0.2603(10) 0.044(4) Uani 1 1 d D U . . .
C25 C 0.0579(5) 0.3607(19) 0.2334(11) 0.049(5) Uani 1 1 d D U . . .
H25 H 0.060233 0.424597 0.224755 0.059 Uiso 1 1 calc R . . . .
C29 C 0.0872(7) 0.326(2) 0.1391(14) 0.058(7) Uani 1 1 d . U . . .
H29A H 0.109941 0.327174 0.156833 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.080238 0.387591 0.122176 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.082575 0.281036 0.102774 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.0699(4) 0.2996(15) 0.1937(11) 0.043(4) Uani 1 1 d D U . . .
C27 C 0.0477(6) 0.079(2) 0.2789(14) 0.058(6) Uani 1 1 d . U . . .
H27A H 0.025202 0.065097 0.275505 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.058849 0.068114 0.324697 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.056562 0.039441 0.248170 0.087 Uiso 1 1 calc GR . . . .
C51 C 0.2190(6) 0.373(2) -0.2186(11) 0.063(6) Uani 1 1 d D U . . .
C54 C 0.2441(6) 0.535(3) -0.2589(15) 0.098(8) Uani 1 1 d D U . . .
H54 H 0.253834 0.589605 -0.271091 0.118 Uiso 1 1 calc R . . . .
C53 C 0.2501(7) 0.455(2) -0.2883(15) 0.100(9) Uani 1 1 d D U . . .
C55 C 0.2251(7) 0.542(2) -0.2131(15) 0.085(7) Uani 1 1 d D U . . .
C52 C 0.2369(5) 0.378(3) -0.2663(12) 0.080(7) Uani 1 1 d D U . . .
H52 H 0.240725 0.320949 -0.286828 0.096 Uiso 1 1 calc R . . . .
C56 C 0.2048(7) 0.289(3) -0.1970(15) 0.068(7) Uani 1 1 d . U . . .
H56A H 0.212000 0.280063 -0.148832 0.103 Uiso 1 1 calc R . . . .
H56B H 0.211185 0.235271 -0.220856 0.103 Uiso 1 1 calc R . . . .
H56C H 0.181714 0.294221 -0.206830 0.103 Uiso 1 1 calc R . . . .
C28 C 0.0308(7) 0.404(3) 0.3312(15) 0.071(8) Uani 1 1 d . U . . .
H28A H 0.007673 0.403724 0.321373 0.106 Uiso 1 1 calc GR . . . .
H28B H 0.038637 0.466016 0.325151 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.038288 0.383774 0.377430 0.106 Uiso 1 1 calc GR . . . .
C57 C 0.2721(8) 0.466(5) -0.3381(18) 0.162(19) Uani 1 1 d . U . . .
H57A H 0.262424 0.508238 -0.373724 0.242 Uiso 1 1 calc R . . . .
H57B H 0.275599 0.405804 -0.357335 0.242 Uiso 1 1 calc R . . . .
H57C H 0.292313 0.491479 -0.315215 0.242 Uiso 1 1 calc R . . . .
C13 C 0.0706(8) -0.053(2) 0.0071(16) 0.069(5) Uani 1 1 d . U . . .
C12 C 0.0587(7) 0.032(2) -0.0051(15) 0.062(4) Uani 1 1 d . U . . .
C15 C 0.0411(8) -0.016(3) 0.0799(18) 0.088(6) Uani 1 1 d . U . . .
C18 C 0.0879(10) -0.111(3) -0.0326(18) 0.111(13) Uani 1 1 d . U . . .
H18A H 0.102696 -0.072225 -0.051581 0.167 Uiso 1 1 calc R . . . .
H18B H 0.072948 -0.140065 -0.068773 0.167 Uiso 1 1 calc R . . . .
H18C H 0.099623 -0.158350 -0.004041 0.167 Uiso 1 1 calc R . . . .
C14 C 0.0603(10) -0.088(3) 0.060(2) 0.090(6) Uani 1 1 d . U . . .
C17 C 0.0653(9) 0.097(3) -0.0644(18) 0.096(11) Uani 1 1 d . U . . .
H17A H 0.064814 0.161677 -0.050722 0.144 Uiso 1 1 calc R . . . .
H17B H 0.049037 0.086377 -0.104229 0.144 Uiso 1 1 calc R . . . .
H17C H 0.086134 0.082473 -0.074434 0.144 Uiso 1 1 calc R . . . .
C41 C 0.1020(5) 0.4664(15) -0.0792(10) 0.036(5) Uani 0.6 1 d D U P A 1
C42 C 0.1098(5) 0.4316(12) -0.1381(10) 0.044(5) Uani 0.6 1 d DG U P A 1
C43 C 0.1235(6) 0.5039(16) -0.1697(10) 0.052(6) Uani 0.6 1 d DG U P A 1
C44 C 0.1240(7) 0.5832(13) -0.1291(14) 0.055(7) Uani 0.6 1 d DG U P A 1
C40 C 0.1110(7) 0.5604(15) -0.0729(12) 0.051(6) Uani 0.6 1 d DG U P A 1
C46 C 0.0822(8) 0.418(2) -0.0364(16) 0.088(17) Uani 0.6 1 d DG U P A 1
H46A H 0.061130 0.405676 -0.062876 0.131 Uiso 0.6 1 calc R . P A 1
H46B H 0.080312 0.456763 0.001858 0.131 Uiso 0.6 1 calc R . P A 1
H46C H 0.092242 0.359080 -0.020518 0.131 Uiso 0.6 1 calc R . P A 1
C47 C 0.1025(10) 0.3358(16) -0.1654(18) 0.098(18) Uani 0.6 1 d DG U P A 1
H47A H 0.117360 0.319251 -0.194392 0.147 Uiso 0.6 1 calc R . P A 1
H47B H 0.080886 0.333992 -0.191113 0.147 Uiso 0.6 1 calc R . P A 1
H47C H 0.104558 0.291728 -0.128329 0.147 Uiso 0.6 1 calc R . P A 1
C48 C 0.1287(9) 0.505(3) -0.2404(12) 0.089(16) Uani 0.6 1 d DG U P A 1
H48A H 0.145737 0.547751 -0.244308 0.133 Uiso 0.6 1 calc R . P A 1
H48B H 0.109208 0.524049 -0.270242 0.133 Uiso 0.6 1 calc R . P A 1
H48C H 0.134449 0.442386 -0.252784 0.133 Uiso 0.6 1 calc R . P A 1
C33 C 0.2090(5) 0.4129(13) 0.0491(12) 0.060(5) Uani 1 1 d . U . . .
C31 C 0.2197(6) 0.5529(16) 0.0071(12) 0.082(7) Uani 1 1 d G U . . .
C30 C 0.1964(6) 0.5653(14) 0.0464(11) 0.104(9) Uani 1 1 d G U . . .
C34 C 0.1898(5) 0.4794(17) 0.0728(9) 0.087(7) Uani 1 1 d G U . . .
C36 C 0.2282(9) 0.623(2) -0.0408(18) 0.29(5) Uani 1 1 d G U . . .
H36A H 0.209546 0.636790 -0.075050 0.428 Uiso 1 1 calc R . . . .
H36B H 0.245032 0.598629 -0.062045 0.428 Uiso 1 1 calc R . . . .
H36C H 0.235497 0.679940 -0.016526 0.428 Uiso 1 1 calc R . . . .
C35 C 0.1767(10) 0.6521(19) 0.046(2) 0.28(4) Uani 1 1 d G U . . .
H35A H 0.190678 0.704857 0.060208 0.427 Uiso 1 1 calc R . . . .
H35B H 0.162153 0.644554 0.077454 0.427 Uiso 1 1 calc R . . . .
H35C H 0.164626 0.663070 0.001276 0.427 Uiso 1 1 calc R . . . .
C39 C 0.1642(7) 0.459(3) 0.1122(15) 0.21(3) Uani 1 1 d G U . . .
H39A H 0.144072 0.449594 0.081445 0.310 Uiso 1 1 calc GR . . . .
H39B H 0.162250 0.511355 0.141735 0.310 Uiso 1 1 calc GR . . . .
H39C H 0.169724 0.403277 0.139050 0.310 Uiso 1 1 calc GR . . . .
C32 C 0.2252(6) 0.463(2) 0.0093(15) 0.060(5) Uani 1 1 d . U . . .
C37 C 0.2515(7) 0.404(3) -0.018(2) 0.099(12) Uani 1 1 d . U . . .
H37A H 0.257387 0.350471 0.011047 0.148 Uiso 1 1 calc GR . . . .
H37B H 0.270238 0.442798 -0.017741 0.148 Uiso 1 1 calc GR . . . .
H37C H 0.243124 0.383425 -0.063442 0.148 Uiso 1 1 calc GR . . . .
C38 C 0.2180(11) 0.315(3) 0.068(3) 0.148(18) Uani 1 1 d . U . . .
H38A H 0.201418 0.286116 0.087968 0.222 Uiso 1 1 calc GR . . . .
H38B H 0.238011 0.313716 0.099871 0.222 Uiso 1 1 calc GR . . . .
H38C H 0.220312 0.280085 0.027708 0.222 Uiso 1 1 calc GR . . . .
C11 C 0.0398(7) 0.065(3) 0.0312(18) 0.075(6) Uani 1 1 d . U . . .
C16 C 0.0233(9) 0.156(3) 0.036(3) 0.146(17) Uani 1 1 d . U . . .
H16A H 0.039147 0.205442 0.046569 0.219 Uiso 1 1 calc R . . . .
H16B H 0.010649 0.153019 0.070881 0.219 Uiso 1 1 calc R . . . .
H16C H 0.009514 0.170056 -0.007045 0.219 Uiso 1 1 calc R . . . .
C19 C 0.0575(15) -0.181(3) 0.087(3) 0.18(2) Uani 1 1 d . U . . .
H19A H 0.076968 -0.215619 0.086539 0.268 Uiso 1 1 calc R . . . .
H19B H 0.039628 -0.213147 0.059337 0.268 Uiso 1 1 calc R . . . .
H19C H 0.053879 -0.176468 0.132875 0.268 Uiso 1 1 calc R . . . .
C20 C 0.0170(10) 0.005(5) 0.125(3) 0.165(18) Uani 1 1 d . U . . .
H20A H 0.024688 -0.019819 0.169586 0.248 Uiso 1 1 calc R . . . .
H20B H -0.003351 -0.022775 0.105782 0.248 Uiso 1 1 calc R . . . .
H20C H 0.014479 0.072430 0.127813 0.248 Uiso 1 1 calc R . . . .
C3 C 0.1618(3) -0.0179(13) 0.1564(7) 0.085(6) Uani 1 1 d . U . . .
C4 C 0.1426(4) -0.0879(10) 0.1749(7) 0.073(5) Uani 1 1 d G U . . .
C5 C 0.1277(3) -0.0531(9) 0.2258(6) 0.053(4) Uani 1 1 d G U . . .
C1 C 0.1379(3) 0.0392(9) 0.2380(6) 0.051(4) Uani 1 1 d G U . . .
C2 C 0.1587(3) 0.0616(10) 0.1950(8) 0.075(5) Uani 1 1 d G U . . .
C8 C 0.1858(5) -0.030(2) 0.1124(10) 0.22(2) Uani 1 1 d G U . . .
H8A H 0.177782 -0.074035 0.076614 0.323 Uiso 1 1 calc R . . . .
H8B H 0.205532 -0.054033 0.139075 0.323 Uiso 1 1 calc R . . . .
H8C H 0.189886 0.029447 0.092926 0.323 Uiso 1 1 calc R . . . .
C9 C 0.1405(6) -0.1853(12) 0.1487(11) 0.158(18) Uani 1 1 d G U . . .
H9A H 0.119722 -0.211104 0.151439 0.237 Uiso 1 1 calc R . . . .
H9B H 0.157065 -0.222981 0.175399 0.237 Uiso 1 1 calc R . . . .
H9C H 0.143135 -0.185187 0.102010 0.237 Uiso 1 1 calc R . . . .
C10 C 0.1110(5) -0.1087(13) 0.2707(10) 0.096(12) Uani 1 1 d G U . . .
H10A H 0.097169 -0.068196 0.290729 0.145 Uiso 1 1 calc R . . . .
H10B H 0.126682 -0.137125 0.306131 0.145 Uiso 1 1 calc R . . . .
H10C H 0.098418 -0.157111 0.244683 0.145 Uiso 1 1 calc R . . . .
C6 C 0.1331(5) 0.0953(12) 0.2979(8) 0.082(9) Uani 1 1 d G U . . .
H6A H 0.134006 0.161308 0.287584 0.124 Uiso 1 1 calc R . . . .
H6B H 0.149713 0.080375 0.336221 0.124 Uiso 1 1 calc R . . . .
H6C H 0.112403 0.080724 0.308538 0.124 Uiso 1 1 calc R . . . .
C7 C 0.1776(5) 0.1496(13) 0.1955(12) 0.162(18) Uani 1 1 d G U . . .
H7A H 0.181507 0.161790 0.150508 0.242 Uiso 1 1 calc R . . . .
H7B H 0.197827 0.142919 0.226520 0.242 Uiso 1 1 calc R . . . .
H7C H 0.165729 0.201111 0.209803 0.242 Uiso 1 1 calc R . . . .
C48' C 0.1430(13) 0.618(3) -0.207(2) 0.042(13) Uiso 0.4 1 d D U P A 2
H48D H 0.147924 0.677837 -0.185748 0.064 Uiso 0.4 1 calc R . P A 2
H48E H 0.162406 0.589796 -0.216679 0.064 Uiso 0.4 1 calc R . P A 2
H48F H 0.127864 0.626187 -0.249256 0.064 Uiso 0.4 1 calc R . P A 2
C44' C 0.1233(14) 0.584(3) -0.099(2) 0.038(13) Uiso 0.4 1 d D U P A 2
C43' C 0.1289(13) 0.556(3) -0.162(2) 0.037(12) Uiso 0.4 1 d D U P A 2
C41' C 0.1031(13) 0.439(3) -0.120(2) 0.039(14) Uiso 0.4 1 d D U P A 2
C40' C 0.1062(17) 0.513(4) -0.074(3) 0.06(2) Uiso 0.4 1 d D U P A 2
C42' C 0.1184(10) 0.463(3) -0.1728(18) 0.019(9) Uiso 0.4 1 d D U P A 2
C49 C 0.1333(14) 0.6791(19) -0.145(2) 0.094(17) Uani 0.6 1 d D U P A 1
H49A H 0.142802 0.711112 -0.104127 0.141 Uiso 0.6 1 calc R . P A 1
H49B H 0.114589 0.712987 -0.167624 0.141 Uiso 0.6 1 calc R . P A 1
H49C H 0.148715 0.675786 -0.175076 0.141 Uiso 0.6 1 calc R . P A 1
C49' C 0.124(2) 0.681(4) -0.072(3) 0.09(3) Uiso 0.4 1 d D U P A 2
H49D H 0.137237 0.719599 -0.094837 0.140 Uiso 0.4 1 calc R . P A 2
H49E H 0.102709 0.705561 -0.078246 0.140 Uiso 0.4 1 calc R . P A 2
H49F H 0.133301 0.679694 -0.023712 0.140 Uiso 0.4 1 calc R . P A 2
C47' C 0.1200(19) 0.412(4) -0.236(3) 0.07(2) Uiso 0.4 1 d D U P A 2
H47D H 0.132439 0.447168 -0.262739 0.107 Uiso 0.4 1 calc R . P A 2
H47E H 0.130025 0.351427 -0.224801 0.107 Uiso 0.4 1 calc R . P A 2
H47F H 0.098584 0.402426 -0.261666 0.107 Uiso 0.4 1 calc R . P A 2
C45' C 0.092(2) 0.511(5) -0.013(4) 0.10(3) Uiso 0.4 1 d D U P A 2
H45A H 0.081591 0.451501 -0.009702 0.144 Uiso 0.4 1 calc R . P A 2
H45B H 0.108639 0.519786 0.026756 0.144 Uiso 0.4 1 calc R . P A 2
H45C H 0.076398 0.560918 -0.014918 0.144 Uiso 0.4 1 calc R . P A 2
C46' C 0.084(2) 0.351(5) -0.121(4) 0.11(3) Uiso 0.4 1 d D U P A 2
H46D H 0.087120 0.313711 -0.159190 0.161 Uiso 0.4 1 calc R . P A 2
H46E H 0.091756 0.316836 -0.079515 0.161 Uiso 0.4 1 calc R . P A 2
H46F H 0.061939 0.366572 -0.124336 0.161 Uiso 0.4 1 calc R . P A 2
C45 C 0.1037(19) 0.617(5) -0.016(3) 0.11(2) Uani 0.6 1 d D U P A 1
H45D H 0.080829 0.618312 -0.017929 0.162 Uiso 0.6 1 calc R . P A 1
H45E H 0.111638 0.679786 -0.018489 0.162 Uiso 0.6 1 calc R . P A 1
H45F H 0.113993 0.588665 0.026604 0.162 Uiso 0.6 1 calc R . P A 1
C58 C 0.2199(18) 0.636(4) -0.184(3) 0.19(3) Uani 1 1 d . U . . .
H58A H 0.197233 0.649074 -0.191710 0.287 Uiso 1 1 calc R . . . .
H58B H 0.230597 0.683133 -0.206278 0.287 Uiso 1 1 calc R . . . .
H58C H 0.228575 0.635848 -0.136304 0.287 Uiso 1 1 calc R . . . .


_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 O3 2.463(16) . ?
U1 O4 2.406(15) . ?
U1 O1 2.109(15) . ?
U1 C13 2.75(3) . ?
U1 C12 2.77(3) . ?
U1 C15 2.68(3) . ?
U1 C14 2.71(3) . ?
U1 C3 2.777(14) . ?
U1 C4 2.779(14) . ?
U1 C5 2.741(13) . ?
U1 C1 2.706(12) . ?
U1 C2 2.728(13) . ?
U2 O6 2.493(14) . ?
U2 O5 2.400(15) . ?
U2 O2 2.099(14) . ?
U2 C42 2.67(2) . ?
U2 C43 2.66(2) . ?
U2 C44 2.77(3) . ?
U2 C33 2.73(2) . ?
U2 C32 2.66(3) . ?
U2 C44' 2.65(6) . ?
U2 C43' 2.73(5) . ?
U2 C40' 2.74(8) . ?
U2 C42' 2.74(4) . ?
O6 C61 1.28(2) . ?
O3 C59 1.28(3) . ?
O4 C59 1.27(2) . ?
O5 C61 1.26(2) . ?
O7 C62 1.07(3) . ?
C60 C59 1.51(3) . ?
C60 C61 1.39(3) . ?
C60 C62 1.40(3) . ?
O2 C50 1.39(2) . ?
O1 C21 1.32(3) . ?
C24 C23 1.36(2) . ?
C24 C25 1.37(2) . ?
C24 C28 1.51(3) . ?
C50 C51 1.42(2) . ?
C50 C55 1.42(2) . ?
C21 C22 1.417(18) . ?
C21 C26 1.42(2) . ?
C23 C22 1.36(2) . ?
C22 C27 1.55(4) . ?
C25 C26 1.36(2) . ?
C29 C26 1.50(3) . ?
C51 C52 1.35(2) . ?
C51 C56 1.48(4) . ?
C54 C53 1.36(2) . ?
C54 C55 1.36(2) . ?
C53 C52 1.36(2) . ?
C53 C57 1.52(4) . ?
C55 C58 1.51(7) . ?
C13 C12 1.33(4) . ?
C13 C18 1.46(5) . ?
C13 C14 1.35(5) . ?
C12 C17 1.60(5) . ?
C12 C11 1.29(4) . ?
C15 C14 1.44(6) . ?
C15 C11 1.53(5) . ?
C15 C20 1.54(6) . ?
C14 C19 1.46(6) . ?
C41 C42 1.4020 . ?
C41 C40 1.4144 . ?
C41 C46 1.5067 . ?
C42 C43 1.4139 . ?
C42 C47 1.5056 . ?
C43 C44 1.4131 . ?
C43 C48 1.5003 . ?
C44 C40 1.4061 . ?
C44 C49 1.500(16) . ?
C40 C45 1.504(16) . ?
C33 C34 1.4150 . ?
C33 C32 1.37(4) . ?
C33 C38 1.50(5) . ?
C31 C30 1.4125 . ?
C31 C36 1.5019 . ?
C31 C32 1.32(4) . ?
C30 C34 1.4055 . ?
C30 C35 1.5155 . ?
C34 C39 1.5100 . ?
C32 C37 1.60(5) . ?
C11 C16 1.52(5) . ?
C3 C4 1.4016 . ?
C3 C2 1.4148 . ?
C3 C8 1.5050 . ?
C4 C5 1.4142 . ?
C4 C9 1.5052 . ?
C5 C1 1.4133 . ?
C5 C10 1.5008 . ?
C1 C2 1.4064 . ?
C1 C6 1.5143 . ?
C2 C7 1.5098 . ?
C48' C43' 1.501(16) . ?
C44' C43' 1.414(15) . ?
C44' C40' 1.408(15) . ?
C44' C49' 1.504(16) . ?
C43' C42' 1.412(15) . ?
C41' C40' 1.409(16) . ?
C41' C42' 1.411(15) . ?
C41' C46' 1.503(16) . ?
C40' C45' 1.500(16) . ?
C42' C47' 1.506(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
O3 U1 C13 67.9(9) . . ?
O3 U1 C12 71.8(8) . . ?
O3 U1 C15 114.3(9) . . ?
O3 U1 C14 93.7(11) . . ?
O3 U1 C3 66.2(5) . . ?
O3 U1 C4 84.6(5) . . ?
O3 U1 C5 112.9(5) . . ?
O3 U1 C1 111.9(5) . . ?
O3 U1 C2 82.9(5) . . ?
O4 U1 O3 54.5(5) . . ?
O4 U1 C13 101.8(8) . . ?
O4 U1 C12 83.0(8) . . ?
O4 U1 C15 121.7(10) . . ?
O4 U1 C14 128.9(9) . . ?
O4 U1 C3 91.7(5) . . ?
O4 U1 C4 120.8(5) . . ?
O4 U1 C5 131.3(4) . . ?
O4 U1 C1 104.7(5) . . ?
O4 U1 C2 81.8(4) . . ?
O1 U1 O3 140.6(6) . . ?
O1 U1 O4 86.0(6) . . ?
O1 U1 C13 127.0(8) . . ?
O1 U1 C12 105.4(8) . . ?
O1 U1 C15 83.4(10) . . ?
O1 U1 C14 113.2(11) . . ?
O1 U1 C3 122.5(5) . . ?
O1 U1 C4 122.1(5) . . ?
O1 U1 C5 93.2(5) . . ?
O1 U1 C1 76.2(5) . . ?
O1 U1 C2 93.6(6) . . ?
C13 U1 C12 27.9(9) . . ?
C13 U1 C3 109.8(8) . . ?
C13 U1 C4 98.7(7) . . ?
C12 U1 C3 131.3(7) . . ?
C12 U1 C4 126.4(7) . . ?
C15 U1 C13 47.7(11) . . ?
C15 U1 C12 46.1(11) . . ?
C15 U1 C14 30.9(12) . . ?
C15 U1 C3 140.6(11) . . ?
C15 U1 C4 113.2(11) . . ?
C15 U1 C5 106.5(10) . . ?
C15 U1 C1 127.5(9) . . ?
C15 U1 C2 155.8(9) . . ?
C14 U1 C13 28.6(11) . . ?
C14 U1 C12 46.9(11) . . ?
C14 U1 C3 112.3(11) . . ?
C14 U1 C4 89.5(10) . . ?
C14 U1 C5 95.9(9) . . ?
C14 U1 C2 138.5(10) . . ?
C3 U1 C4 29.22(14) . . ?
C5 U1 C13 116.6(8) . . ?
C5 U1 C12 142.5(7) . . ?
C5 U1 C3 48.86(19) . . ?
C5 U1 C4 29.68(14) . . ?
C1 U1 C13 146.0(7) . . ?
C1 U1 C12 172.3(7) . . ?
C1 U1 C14 125.4(9) . . ?
C1 U1 C3 48.92(17) . . ?
C1 U1 C4 48.99(18) . . ?
C1 U1 C5 30.07(12) . . ?
C1 U1 C2 30.00(12) . . ?
C2 U1 C13 139.3(8) . . ?
C2 U1 C12 154.7(8) . . ?
C2 U1 C3 29.77(13) . . ?
C2 U1 C4 49.03(19) . . ?
C2 U1 C5 49.59(17) . . ?
O6 U2 C42 74.9(6) . . ?
O6 U2 C43 105.6(6) . . ?
O6 U2 C44 112.3(6) . . ?
O6 U2 C33 71.9(6) . . ?
O6 U2 C32 100.6(8) . . ?
O6 U2 C44' 105.1(11) . . ?
O6 U2 C43' 117.7(9) . . ?
O6 U2 C40' 75.2(12) . . ?
O6 U2 C42' 94.7(8) . . ?
O5 U2 O6 52.9(5) . . ?
O5 U2 C42 81.0(6) . . ?
O5 U2 C43 100.8(6) . . ?
O5 U2 C44 129.1(6) . . ?
O5 U2 C33 81.8(6) . . ?
O5 U2 C32 93.9(8) . . ?
O5 U2 C44' 134.0(11) . . ?
O5 U2 C43' 117.2(9) . . ?
O5 U2 C40' 110.0(11) . . ?
O5 U2 C42' 88.4(9) . . ?
O2 U2 O6 137.4(6) . . ?
O2 U2 O5 84.5(6) . . ?
O2 U2 C42 100.6(7) . . ?
O2 U2 C43 79.3(6) . . ?
O2 U2 C44 93.0(7) . . ?
O2 U2 C33 106.0(7) . . ?
O2 U2 C32 80.6(8) . . ?
O2 U2 C44' 104.9(10) . . ?
O2 U2 C43' 78.4(10) . . ?
O2 U2 C40' 126.9(13) . . ?
O2 U2 C42' 82.1(9) . . ?
C42 U2 C44 49.4(3) . . ?
C42 U2 C33 146.6(6) . . ?
C43 U2 C42 30.8(2) . . ?
C43 U2 C44 30.1(3) . . ?
C43 U2 C33 174.4(6) . . ?
C43 U2 C32 153.7(8) . . ?
C33 U2 C44 145.7(7) . . ?
C33 U2 C40' 126.1(13) . . ?
C33 U2 C42' 166.5(9) . . ?
C32 U2 C42 174.6(8) . . ?
C32 U2 C44 136.0(8) . . ?
C32 U2 C33 29.4(8) . . ?
C32 U2 C43' 140.2(11) . . ?
C32 U2 C40' 143.9(13) . . ?
C32 U2 C42' 162.3(10) . . ?
C44' U2 C33 134.3(10) . . ?
C44' U2 C32 131.8(13) . . ?
C44' U2 C43' 30.4(6) . . ?
C44' U2 C40' 30.2(7) . . ?
C44' U2 C42' 50.2(12) . . ?
C43' U2 C33 161.0(9) . . ?
C43' U2 C40' 49.1(14) . . ?
C43' U2 C42' 29.9(5) . . ?
C42' U2 C40' 49.2(13) . . ?
C61 O6 U2 92.1(12) . . ?
C59 O3 U1 90.4(12) . . ?
C59 O4 U1 93.0(13) . . ?
C61 O5 U2 97.1(13) . . ?
C61 C60 C59 130.4(18) . . ?
C61 C60 C62 118.6(19) . . ?
C62 C60 C59 111.1(19) . . ?
O3 C59 U1 62.3(11) . . ?
O3 C59 C60 117.9(18) . . ?
O4 C59 U1 59.8(11) . . ?
O4 C59 O3 122(2) . . ?
O4 C59 C60 120(2) . . ?
C60 C59 U1 179.8(17) . . ?
O6 C61 U2 61.1(11) . . ?
O6 C61 C60 123.3(19) . . ?
O5 C61 U2 56.8(11) . . ?
O5 C61 O6 118(2) . . ?
O5 C61 C60 118.9(19) . . ?
C60 C61 U2 175.6(15) . . ?
O7 C62 C60 175(3) . . ?
C50 O2 U2 176.6(16) . . ?
C21 O1 U1 176.9(14) . . ?
C23 C24 C25 117(2) . . ?
C23 C24 C28 116(2) . . ?
C25 C24 C28 127(2) . . ?
O2 C50 C51 119.0(18) . . ?
O2 C50 C55 121(2) . . ?
C51 C50 C55 120(2) . . ?
O1 C21 C22 123.7(19) . . ?
O1 C21 C26 120.4(16) . . ?
C22 C21 C26 116(2) . . ?
C22 C23 C24 120(2) . . ?
C21 C22 C27 119.5(19) . . ?
C23 C22 C21 123(2) . . ?
C23 C22 C27 117(2) . . ?
C26 C25 C24 126(2) . . ?
C21 C26 C29 117.5(19) . . ?
C25 C26 C21 118(2) . . ?
C25 C26 C29 125(2) . . ?
C50 C51 C56 119.1(19) . . ?
C52 C51 C50 115(3) . . ?
C52 C51 C56 126(3) . . ?
C53 C54 C55 124(3) . . ?
C54 C53 C52 115(3) . . ?
C54 C53 C57 113(3) . . ?
C52 C53 C57 131(4) . . ?
C50 C55 C58 123(3) . . ?
C54 C55 C50 118(3) . . ?
C54 C55 C58 119(3) . . ?
C51 C52 C53 127(3) . . ?
C12 C13 U1 76.9(16) . . ?
C12 C13 C18 130(4) . . ?
C12 C13 C14 109(4) . . ?
C18 C13 U1 122(2) . . ?
C14 C13 U1 74.0(18) . . ?
C14 C13 C18 121(4) . . ?
C13 C12 U1 75.2(17) . . ?
C13 C12 C17 124(3) . . ?
C17 C12 U1 116.6(19) . . ?
C11 C12 U1 80.5(18) . . ?
C11 C12 C13 120(4) . . ?
C11 C12 C17 116(3) . . ?
C14 C15 U1 75.6(18) . . ?
C14 C15 C11 109(3) . . ?
C14 C15 C20 143(5) . . ?
C11 C15 U1 80.4(16) . . ?
C11 C15 C20 107(4) . . ?
C20 C15 U1 119(2) . . ?
C13 C14 U1 77.4(18) . . ?
C13 C14 C15 104(4) . . ?
C13 C14 C19 135(5) . . ?
C15 C14 U1 73.5(18) . . ?
C15 C14 C19 118(5) . . ?
C19 C14 U1 127(3) . . ?
C42 C41 U2 70.3(8) . . ?
C42 C41 C40 108.5 . . ?
C42 C41 C46 125.6 . . ?
C40 C41 U2 77.8(9) . . ?
C40 C41 C46 125.0 . . ?
C46 C41 U2 126.3(7) . . ?
C41 C42 U2 80.0(8) . . ?
C41 C42 C43 108.3 . . ?
C41 C42 C47 125.5 . . ?
C43 C42 U2 74.3(8) . . ?
C43 C42 C47 126.1 . . ?
C47 C42 U2 115.7(9) . . ?
C42 C43 U2 74.9(8) . . ?
C42 C43 C48 126.4 . . ?
C44 C43 U2 79.4(9) . . ?
C44 C43 C42 107.2 . . ?
C44 C43 C48 124.7 . . ?
C48 C43 U2 123.7(8) . . ?
C43 C44 U2 70.6(8) . . ?
C43 C44 C49 126.6(10) . . ?
C40 C44 U2 78.6(8) . . ?
C40 C44 C43 108.9 . . ?
C40 C44 C49 124.2(11) . . ?
C49 C44 U2 122(3) . . ?
C41 C40 U2 73.1(8) . . ?
C41 C40 C45 120(4) . . ?
C44 C40 U2 72.5(7) . . ?
C44 C40 C41 107.2 . . ?
C44 C40 C45 133(4) . . ?
C45 C40 U2 123(3) . . ?
C34 C33 U2 78.9(9) . . ?
C34 C33 C38 134(3) . . ?
C32 C33 U2 72.3(14) . . ?
C32 C33 C34 103.9(16) . . ?
C32 C33 C38 121(3) . . ?
C38 C33 U2 122(2) . . ?
C30 C31 U2 77.2(8) . . ?
C30 C31 C36 124.8 . . ?
C36 C31 U2 105.2(6) . . ?
C32 C31 U2 69.3(14) . . ?
C32 C31 C30 104.3(15) . . ?
C32 C31 C36 128.7(16) . . ?
C31 C30 U2 74.0(8) . . ?
C31 C30 C35 124.3 . . ?
C34 C30 U2 74.2(7) . . ?
C34 C30 C31 108.9 . . ?
C34 C30 C35 125.5 . . ?
C35 C30 U2 107.5(8) . . ?
C33 C34 U2 71.7(9) . . ?
C33 C34 C39 125.8 . . ?
C30 C34 U2 77.2(7) . . ?
C30 C34 C33 107.2 . . ?
C30 C34 C39 126.7 . . ?
C39 C34 U2 111.4(8) . . ?
C33 C32 U2 78.2(15) . . ?
C33 C32 C37 113(3) . . ?
C31 C32 U2 83.0(17) . . ?
C31 C32 C33 116(3) . . ?
C31 C32 C37 130(3) . . ?
C37 C32 U2 115.2(19) . . ?
C12 C11 U1 73.0(17) . . ?
C12 C11 C15 98(3) . . ?
C12 C11 C16 135(4) . . ?
C15 C11 U1 67.8(15) . . ?
C16 C11 U1 115(2) . . ?
C16 C11 C15 126(4) . . ?
C4 C3 U1 75.5(5) . . ?
C4 C3 C2 108.5 . . ?
C4 C3 C8 125.6 . . ?
C2 C3 U1 73.2(4) . . ?
C2 C3 C8 125.0 . . ?
C8 C3 U1 125.9(4) . . ?
C3 C4 U1 75.3(4) . . ?
C3 C4 C5 108.3 . . ?
C3 C4 C9 125.5 . . ?
C5 C4 U1 73.7(4) . . ?
C5 C4 C9 126.0 . . ?
C9 C4 U1 120.6(4) . . ?
C4 C5 U1 76.7(5) . . ?
C4 C5 C10 126.5 . . ?
C1 C5 U1 73.6(5) . . ?
C1 C5 C4 107.2 . . ?
C1 C5 C10 124.7 . . ?
C10 C5 U1 127.1(4) . . ?
C5 C1 U1 76.3(5) . . ?
C5 C1 C6 124.3 . . ?
C2 C1 U1 75.8(5) . . ?
C2 C1 C5 108.8 . . ?
C2 C1 C6 125.5 . . ?
C6 C1 U1 125.0(4) . . ?
C3 C2 U1 77.1(5) . . ?
C3 C2 C7 125.7 . . ?
C1 C2 U1 74.2(4) . . ?
C1 C2 C3 107.2 . . ?
C1 C2 C7 126.6 . . ?
C7 C2 U1 120.4(4) . . ?
C43' C44' U2 78(3) . . ?
C43' C44' C49' 128(4) . . ?
C40' C44' U2 78(4) . . ?
C40' C44' C43' 108(4) . . ?
C40' C44' C49' 122(4) . . ?
C49' C44' U2 126(5) . . ?
C48' C43' U2 120(4) . . ?
C44' C43' U2 72(3) . . ?
C44' C43' C48' 123(4) . . ?
C42' C43' U2 75(3) . . ?
C42' C43' C48' 129(4) . . ?
C42' C43' C44' 108(3) . . ?
C40' C41' U2 73(4) . . ?
C40' C41' C42' 108(4) . . ?
C40' C41' C46' 129(4) . . ?
C42' C41' U2 73(3) . . ?
C42' C41' C46' 122(4) . . ?
C46' C41' U2 125(5) . . ?
C44' C40' U2 71(4) . . ?
C44' C40' C41' 108(4) . . ?
C44' C40' C45' 129(4) . . ?
C41' C40' U2 77(4) . . ?
C41' C40' C45' 122(4) . . ?
C45' C40' U2 119(6) . . ?
C43' C42' U2 75(3) . . ?
C43' C42' C47' 123(3) . . ?
C41' C42' U2 77(3) . . ?
C41' C42' C43' 107(3) . . ?
C41' C42' C47' 129(4) . . ?
C47' C42' U2 121(4) . . ?

