#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/82/1508240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508240
loop_
_publ_author_name
'Arnold, Polly L.'
'Mansell, Stephen M.'
'Maron, Laurent'
'McKay, David'
_publ_section_title
;
 Spontaneous reduction and C-H borylation of arenes mediated by
 uranium(III) disproportionation.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              668
_journal_page_last               674
_journal_paper_doi               10.1038/nchem.1392
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C71 H105 B O4 U2, C7 H8'
_chemical_formula_sum            'C78 H113 B O4 U2'
_chemical_formula_weight         1601.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.860(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0326(3)
_cell_length_b                   15.8676(3)
_cell_length_c                   31.7835(5)
_cell_measurement_reflns_used    15052
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8205
_cell_measurement_theta_min      4.1914
_cell_volume                     7040.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26338
_diffrn_reflns_theta_full        73.98
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         4.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.201
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.2722
_exptl_crystal_size_mid          0.1378
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         6.413
_refine_diff_density_min         -3.948
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0894P)²+44.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6617
_reflns_number_total             7003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1392-s11.cif
_cod_data_source_block           (DtbpO)2(MeC6H4BBN)U(ODtbp)2_complex_6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508240
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.054332(12) 0.760391(13) 0.314903(5) 0.01921(10) Uani 1 1 d . . .
B1 B 0.0000 0.5744(7) 0.2500 0.029(2) Uani 1 2 d S . .
O1 O -0.0125(3) 0.7279(3) 0.37039(12) 0.0228(8) Uani 1 1 d . . .
O2 O 0.1979(3) 0.7969(3) 0.33622(12) 0.0273(8) Uani 1 1 d . . .
C1 C 0.0000 0.6683(4) 0.2500 0.0191(14) Uani 1 2 d S . .
C2 C 0.0848(4) 0.7213(4) 0.24138(17) 0.0225(11) Uani 1 1 d . . .
H2 H 0.1431 0.6935 0.2373 0.027 Uiso 1 1 calc R . .
C3 C 0.0823(4) 0.8124(4) 0.23900(16) 0.0225(11) Uani 1 1 d . . .
H3 H 0.1355 0.8421 0.2301 0.027 Uiso 1 1 calc R . .
C4 C 0.0000 0.8586(4) 0.2500 0.0219(15) Uani 1 2 d S . .
C5 C 0.0000 0.9545(5) 0.2500 0.036(2) Uani 1 2 d S . .
H5A H -0.0330 0.9751 0.2233 0.054 Uiso 0.50 1 calc PR . .
H5B H 0.0662 0.9751 0.2530 0.054 Uiso 0.50 1 calc PR . .
H5C H -0.0332 0.9751 0.2737 0.054 Uiso 0.50 1 calc PR . .
C6 C -0.0888(4) 0.5186(4) 0.25779(18) 0.0271(12) Uani 1 1 d . . .
H6 H -0.1440 0.5561 0.2625 0.033 Uiso 1 1 calc R . .
C7 C -0.0614(5) 0.4660(4) 0.29802(19) 0.0343(14) Uani 1 1 d . . .
H7A H -0.0554 0.5043 0.3227 0.041 Uiso 1 1 calc R . .
H7B H -0.1143 0.4262 0.3018 0.041 Uiso 1 1 calc R . .
C8 C 0.0317(5) 0.4157(4) 0.2979(2) 0.0361(14) Uani 1 1 d . . .
H8A H 0.0191 0.3654 0.2798 0.043 Uiso 1 1 calc R . .
H8B H 0.0512 0.3957 0.3270 0.043 Uiso 1 1 calc R . .
C9 C 0.1151(4) 0.4650(4) 0.28224(19) 0.0302(12) Uani 1 1 d . . .
H9A H 0.1658 0.4246 0.2764 0.036 Uiso 1 1 calc R . .
H9B H 0.1423 0.5027 0.3052 0.036 Uiso 1 1 calc R . .
C10 C -0.0503(4) 0.7102(4) 0.40723(16) 0.0221(10) Uani 1 1 d . . .
C11 C -0.1400(5) 0.7440(3) 0.4147(2) 0.0227(12) Uani 1 1 d . . .
C12 C -0.1772(5) 0.7220(5) 0.4524(2) 0.0346(14) Uani 1 1 d . . .
H12 H -0.2376 0.7438 0.4580 0.041 Uiso 1 1 calc R . .
C13 C -0.1280(5) 0.6692(5) 0.48171(19) 0.0402(16) Uani 1 1 d . . .
H13 H -0.1545 0.6552 0.5072 0.048 Uiso 1 1 calc R . .
C14 C -0.0410(5) 0.6371(4) 0.47386(19) 0.0339(14) Uani 1 1 d . . .
H14 H -0.0082 0.6006 0.4942 0.041 Uiso 1 1 calc R . .
C15 C 0.0012(4) 0.6559(4) 0.43719(17) 0.0268(12) Uani 1 1 d . . .
C16 C -0.1998(4) 0.8011(4) 0.38240(17) 0.0271(12) Uani 1 1 d . . .
C17 C -0.2360(6) 0.7477(4) 0.3438(2) 0.0342(16) Uani 1 1 d . . .
H17A H -0.2803 0.7045 0.3523 0.051 Uiso 1 1 calc R . .
H17B H -0.1815 0.7204 0.3324 0.051 Uiso 1 1 calc R . .
H17C H -0.2693 0.7840 0.3221 0.051 Uiso 1 1 calc R . .
C18 C -0.1431(5) 0.8775(4) 0.36906(19) 0.0326(13) Uani 1 1 d . . .
H18A H -0.1860 0.9154 0.3518 0.049 Uiso 1 1 calc R . .
H18B H -0.0918 0.8584 0.3526 0.049 Uiso 1 1 calc R . .
H18C H -0.1150 0.9074 0.3943 0.049 Uiso 1 1 calc R . .
C19 C -0.2874(4) 0.8374(5) 0.40098(19) 0.0342(14) Uani 1 1 d . . .
H19A H -0.3237 0.8729 0.3798 0.051 Uiso 1 1 calc R . .
H19B H -0.2664 0.8714 0.4260 0.051 Uiso 1 1 calc R . .
H19C H -0.3281 0.7913 0.4091 0.051 Uiso 1 1 calc R . .
C20 C 0.1004(4) 0.6201(4) 0.43084(18) 0.0282(12) Uani 1 1 d . . .
C21 C 0.1731(5) 0.6916(5) 0.43014(19) 0.0351(14) Uani 1 1 d . . .
H21A H 0.1536 0.7296 0.4065 0.053 Uiso 1 1 calc R . .
H21B H 0.2364 0.6681 0.4267 0.053 Uiso 1 1 calc R . .
H21C H 0.1759 0.7230 0.4568 0.053 Uiso 1 1 calc R . .
C22 C 0.0965(5) 0.5663(4) 0.3905(2) 0.0320(14) Uani 1 1 d . . .
H22A H 0.0524 0.5191 0.3927 0.048 Uiso 1 1 calc R . .
H22B H 0.1606 0.5447 0.3871 0.048 Uiso 1 1 calc R . .
H22C H 0.0740 0.6010 0.3660 0.048 Uiso 1 1 calc R . .
C23 C 0.1379(5) 0.5602(5) 0.4669(2) 0.0425(17) Uani 1 1 d . . .
H23A H 0.1461 0.5915 0.4936 0.064 Uiso 1 1 calc R . .
H23B H 0.1996 0.5366 0.4610 0.064 Uiso 1 1 calc R . .
H23C H 0.0918 0.5144 0.4692 0.064 Uiso 1 1 calc R . .
C24 C 0.2819(4) 0.8180(4) 0.35832(16) 0.0245(11) Uani 1 1 d . . .
C25 C 0.3638(5) 0.7672(4) 0.35494(19) 0.0242(12) Uani 1 1 d . . .
C26 C 0.4461(4) 0.7867(4) 0.38146(19) 0.0290(12) Uani 1 1 d . . .
H26 H 0.5015 0.7525 0.3806 0.035 Uiso 1 1 calc R . .
C27 C 0.4495(4) 0.8544(5) 0.40909(18) 0.0325(13) Uani 1 1 d . . .
H27 H 0.5058 0.8648 0.4277 0.039 Uiso 1 1 calc R . .
C28 C 0.3714(4) 0.9066(4) 0.40963(17) 0.0303(12) Uani 1 1 d . . .
H28 H 0.3756 0.9544 0.4277 0.036 Uiso 1 1 calc R . .
C29 C 0.2859(4) 0.8909(4) 0.38414(17) 0.0243(11) Uani 1 1 d . A .
C30 C 0.3658(4) 0.6960(4) 0.32189(19) 0.0276(12) Uani 1 1 d . . .
C31 C 0.3414(5) 0.7321(4) 0.2774(2) 0.0309(14) Uani 1 1 d . . .
H31A H 0.3913 0.7720 0.2711 0.046 Uiso 1 1 calc R . .
H31B H 0.2795 0.7612 0.2759 0.046 Uiso 1 1 calc R . .
H31C H 0.3377 0.6861 0.2567 0.046 Uiso 1 1 calc R . .
C32 C 0.2963(5) 0.6248(4) 0.3303(2) 0.0379(14) Uani 1 1 d . . .
H32A H 0.2308 0.6470 0.3284 0.057 Uiso 1 1 calc R . .
H32B H 0.3135 0.6017 0.3587 0.057 Uiso 1 1 calc R . .
H32C H 0.3000 0.5802 0.3092 0.057 Uiso 1 1 calc R . .
C33 C 0.4655(5) 0.6560(5) 0.3230(2) 0.0423(16) Uani 1 1 d . . .
H33A H 0.4646 0.6120 0.3013 0.063 Uiso 1 1 calc R . .
H33B H 0.4831 0.6311 0.3509 0.063 Uiso 1 1 calc R . .
H33C H 0.5123 0.6993 0.3174 0.063 Uiso 1 1 calc R . .
C34 C 0.2041(5) 0.9557(4) 0.3832(2) 0.0379(14) Uani 1 1 d DU . .
C35 C 0.1152(8) 0.9201(8) 0.3993(5) 0.066(3) Uani 0.785(10) 1 d PDU A 1
H35A H 0.0655 0.9636 0.3979 0.099 Uiso 0.785(10) 1 calc PR A 1
H35B H 0.1300 0.9016 0.4286 0.099 Uiso 0.785(10) 1 calc PR A 1
H35C H 0.0924 0.8720 0.3817 0.099 Uiso 0.785(10) 1 calc PR A 1
C36 C 0.1899(8) 0.9939(7) 0.3380(3) 0.057(3) Uani 0.785(10) 1 d PDU A 1
H36A H 0.2512 1.0155 0.3303 0.085 Uiso 0.785(10) 1 calc PR A 1
H36B H 0.1434 1.0401 0.3374 0.085 Uiso 0.785(10) 1 calc PR A 1
H36C H 0.1660 0.9503 0.3178 0.085 Uiso 0.785(10) 1 calc PR A 1
C37 C 0.2289(7) 1.0320(5) 0.4122(3) 0.040(2) Uani 0.785(10) 1 d PDU A 1
H37A H 0.2859 1.0603 0.4035 0.060 Uiso 0.785(10) 1 calc PR A 1
H37B H 0.2417 1.0128 0.4415 0.060 Uiso 0.785(10) 1 calc PR A 1
H37C H 0.1749 1.0715 0.4099 0.060 Uiso 0.785(10) 1 calc PR A 1
C38 C 0.0074(12) 0.9503(9) 0.5073(5) 0.070(4) Uani 0.50 1 d PGDU . .
C39 C -0.0734(11) 0.9640(10) 0.4790(5) 0.079(4) Uani 0.50 1 d PGDU . .
H39 H -0.1175 0.9194 0.4722 0.095 Uiso 0.50 1 calc PR . .
C40 C -0.0898(11) 1.0430(11) 0.4607(5) 0.085(4) Uani 0.50 1 d PGU . .
H40 H -0.1450 1.0523 0.4414 0.102 Uiso 0.50 1 calc PR . .
C41 C -0.0253(14) 1.1082(9) 0.4707(6) 0.092(5) Uani 0.50 1 d PGU . .
H41 H -0.0365 1.1622 0.4582 0.110 Uiso 0.50 1 calc PR . .
C42 C 0.0555(12) 1.0945(9) 0.4990(5) 0.091(4) Uani 0.50 1 d PGU . .
H42 H 0.0995 1.1391 0.5058 0.109 Uiso 0.50 1 calc PR . .
C43 C 0.0718(11) 1.0156(10) 0.5173(5) 0.078(4) Uani 0.50 1 d PGDU . .
H43 H 0.1271 1.0063 0.5366 0.093 Uiso 0.50 1 calc PR . .
C44 C 0.0303(19) 0.8625(10) 0.5226(9) 0.108(7) Uani 0.50 1 d PDU . .
H44A H 0.0886 0.8633 0.5424 0.162 Uiso 0.50 1 calc PR . .
H44B H 0.0403 0.8263 0.4984 0.162 Uiso 0.50 1 calc PR . .
H44C H -0.0231 0.8405 0.5369 0.162 Uiso 0.50 1 calc PR . .
C45 C 0.1011(13) 0.9268(15) 0.3655(8) 0.032(5) Uani 0.215(10) 1 d PDU A 2
H45A H 0.0860 0.8732 0.3787 0.048 Uiso 0.215(10) 1 calc PR A 2
H45B H 0.0983 0.9194 0.3348 0.048 Uiso 0.215(10) 1 calc PR A 2
H45C H 0.0545 0.9696 0.3720 0.048 Uiso 0.215(10) 1 calc PR A 2
C46 C 0.193(2) 0.972(2) 0.4314(5) 0.051(5) Uani 0.215(10) 1 d PDU A 2
H46A H 0.1740 0.9196 0.4446 0.076 Uiso 0.215(10) 1 calc PR A 2
H46B H 0.1440 1.0152 0.4339 0.076 Uiso 0.215(10) 1 calc PR A 2
H46C H 0.2543 0.9914 0.4457 0.076 Uiso 0.215(10) 1 calc PR A 2
C47 C 0.225(2) 1.0375(15) 0.3638(9) 0.050(5) Uani 0.215(10) 1 d PDU A 2
H47A H 0.1691 1.0748 0.3644 0.075 Uiso 0.215(10) 1 calc PR A 2
H47B H 0.2379 1.0286 0.3344 0.075 Uiso 0.215(10) 1 calc PR A 2
H47C H 0.2806 1.0635 0.3797 0.075 Uiso 0.215(10) 1 calc PR A 2
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'
B B 0.0090 0.0039 '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'
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
O2 U1 O1 106.35(16) . .
O2 U1 C2 96.76(17) . .
O1 U1 C2 147.32(18) . .
O2 U1 C3 137.55(17) . 2
O1 U1 C3 105.44(17) . 2
C2 U1 C3 69.13(18) . 2
O2 U1 C1 126.78(11) . .
O1 U1 C1 113.80(14) . .
C2 U1 C1 34.46(15) . .
C3 U1 C1 60.64(17) 2 .
O2 U1 C2 154.77(16) . 2
O1 U1 C2 98.55(18) . 2
C2 U1 C2 58.8(2) . 2
C3 U1 C2 32.59(19) 2 2
C1 U1 C2 33.89(14) . 2
O2 U1 C3 88.94(16) . .
O1 U1 C3 162.54(17) . .
C2 U1 C3 32.78(19) . .
C3 U1 C3 57.1(2) 2 .
C1 U1 C3 60.08(16) . .
C2 U1 C3 67.15(18) 2 .
O2 U1 C4 106.02(13) . .
O1 U1 C4 132.12(12) . .
C2 U1 C4 58.51(17) . .
C3 U1 C4 32.09(13) 2 .
C1 U1 C4 70.76(19) . .
C2 U1 C4 57.48(17) 2 .
C3 U1 C4 31.84(14) . .
C1 B1 C6 124.4(4) . 2
C1 B1 C6 124.4(4) . .
C6 B1 C6 111.3(8) 2 .
C10 O1 U1 176.2(4) . .
C24 O2 U1 167.2(4) . .
B1 C1 C2 124.0(3) . .
B1 C1 C2 124.0(3) . 2
C2 C1 C2 112.1(7) . 2
B1 C1 U1 124.51(13) . .
C2 C1 U1 69.8(3) . .
C2 C1 U1 73.3(3) 2 .
B1 C1 U1 124.51(13) . 2
C2 C1 U1 73.3(3) . 2
C2 C1 U1 69.8(3) 2 2
U1 C1 U1 111.0(3) . 2
C3 C2 C1 123.5(5) . .
C3 C2 U1 78.2(3) . .
C1 C2 U1 75.8(2) . .
C3 C2 U1 73.2(3) . 2
C1 C2 U1 72.8(2) . 2
U1 C2 U1 113.5(2) . 2
C3 C2 H2 118.3 . .
C1 C2 H2 118.3 . .
U1 C2 H2 118.4 . .
U1 C2 H2 128.1 2 .
C4 C3 C2 120.7(5) . .
C4 C3 U1 76.3(3) . 2
C2 C3 U1 74.2(3) . 2
C4 C3 U1 74.8(2) . .
C2 C3 U1 69.0(3) . .
U1 C3 U1 109.9(2) 2 .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
U1 C3 H3 121.0 2 .
U1 C3 H3 128.9 . .
C3 C4 C3 118.9(7) 2 .
C3 C4 C5 120.6(3) 2 .
C3 C4 C5 120.6(3) . .
C3 C4 U1 73.4(3) 2 2
C3 C4 U1 71.6(3) . 2
C5 C4 U1 126.25(12) . 2
C3 C4 U1 71.6(3) 2 .
C3 C4 U1 73.4(3) . .
C5 C4 U1 126.25(12) . .
U1 C4 U1 107.5(2) 2 .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C9 113.8(5) . 2
C7 C6 B1 107.6(5) . .
C9 C6 B1 107.9(4) 2 .
C7 C6 H6 109.2 . .
C9 C6 H6 109.2 2 .
B1 C6 H6 109.2 . .
C8 C7 C6 114.9(5) . .
C8 C7 H7A 108.5 . .
C6 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
C6 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C7 C8 C9 114.5(6) . .
C7 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
C7 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C8 C9 C6 115.0(5) . 2
C8 C9 H9A 108.5 . .
C6 C9 H9A 108.5 2 .
C8 C9 H9B 108.5 . .
C6 C9 H9B 108.5 2 .
H9A C9 H9B 107.5 . .
O1 C10 C11 119.9(5) . .
O1 C10 C15 118.8(5) . .
C11 C10 C15 121.2(5) . .
C12 C11 C10 117.8(6) . .
C12 C11 C16 119.2(6) . .
C10 C11 C16 122.9(5) . .
C13 C12 C11 121.6(6) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C14 C13 C12 119.7(6) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 122.4(6) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C10 117.3(5) . .
C14 C15 C20 120.0(5) . .
C10 C15 C20 122.7(5) . .
C19 C16 C18 105.6(5) . .
C19 C16 C17 107.7(5) . .
C18 C16 C17 110.7(5) . .
C19 C16 C11 111.6(5) . .
C18 C16 C11 112.6(5) . .
C17 C16 C11 108.6(5) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C15 110.0(5) . .
C21 C20 C22 111.5(5) . .
C15 C20 C22 111.1(5) . .
C21 C20 C23 106.9(5) . .
C15 C20 C23 112.1(5) . .
C22 C20 C23 105.0(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 C24 C29 119.1(5) . .
O2 C24 C25 119.4(5) . .
C29 C24 C25 121.5(5) . .
C26 C25 C24 117.2(5) . .
C26 C25 C30 120.1(6) . .
C24 C25 C30 122.6(5) . .
C27 C26 C25 121.9(6) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C28 C27 C26 119.9(6) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 121.5(6) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C28 C29 C24 117.6(5) . .
C28 C29 C34 119.1(5) . .
C24 C29 C34 123.3(5) . .
C31 C30 C33 107.0(5) . .
C31 C30 C32 110.5(5) . .
C33 C30 C32 106.6(5) . .
C31 C30 C25 109.6(5) . .
C33 C30 C25 111.5(5) . .
C32 C30 C25 111.4(5) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C47 C34 C35 132.4(14) . .
C47 C34 C29 114.7(14) . .
C35 C34 C29 112.7(7) . .
C47 C34 C37 61.1(12) . .
C35 C34 C37 103.6(7) . .
C29 C34 C37 113.1(6) . .
C47 C34 C36 44.2(12) . .
C35 C34 C36 115.3(9) . .
C29 C34 C36 107.7(6) . .
C37 C34 C36 104.2(7) . .
C47 C34 C45 108.7(11) . .
C35 C34 C45 41.0(10) . .
C29 C34 C45 118.1(11) . .
C37 C34 C45 126.0(11) . .
C36 C34 C45 75.9(11) . .
C47 C34 C46 107.7(11) . .
C35 C34 C46 64.2(11) . .
C29 C34 C46 103.8(13) . .
C37 C34 C46 47.8(12) . .
C36 C34 C46 144.9(13) . .
C45 C34 C46 102.6(10) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C43 120.0 . .
C39 C38 C44 119.2(6) . .
C43 C38 C44 120.4(6) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
C38 C44 H44A 109.5 . .
C38 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C38 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C34 C45 H45A 109.5 . .
C34 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C34 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C34 C46 H46A 109.5 . .
C34 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C34 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C34 C47 H47A 109.5 . .
C34 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C34 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.139(4) .
U1 O1 2.143(4) .
U1 C2 2.497(6) .
U1 C3 2.573(5) 2
U1 C1 2.579(4) .
U1 C2 2.585(6) 2
U1 C3 2.617(5) .
U1 C4 2.635(4) .
B1 C1 1.490(13) .
B1 C6 1.569(8) 2
B1 C6 1.569(8) .
O1 C10 1.364(6) .
O2 C24 1.350(7) .
C1 C2 1.505(7) .
C1 C2 1.505(7) 2
C1 U1 2.579(4) 2
C2 C3 1.448(9) .
C2 U1 2.585(6) 2
C2 H2 0.9500 .
C3 C4 1.441(7) .
C3 U1 2.573(5) 2
C3 H3 0.9500 .
C4 C3 1.441(7) 2
C4 C5 1.522(10) .
C4 U1 2.635(4) 2
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.543(8) .
C6 C9 1.543(8) 2
C6 H6 1.0000 .
C7 C8 1.532(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.534(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C6 1.543(8) 2
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.409(9) .
C10 C15 1.426(8) .
C11 C12 1.400(9) .
C11 C16 1.550(8) .
C12 C13 1.384(9) .
C12 H12 0.9500 .
C13 C14 1.370(9) .
C13 H13 0.9500 .
C14 C15 1.392(8) .
C14 H14 0.9500 .
C15 C20 1.535(8) .
C16 C19 1.530(8) .
C16 C18 1.534(9) .
C16 C17 1.535(9) .
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 C21 1.528(9) .
C20 C22 1.536(9) .
C20 C23 1.540(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C29 1.416(8) .
C24 C25 1.418(9) .
C25 C26 1.393(9) .
C25 C30 1.545(8) .
C26 C27 1.386(9) .
C26 H26 0.9500 .
C27 C28 1.376(9) .
C27 H27 0.9500 .
C28 C29 1.400(8) .
C28 H28 0.9500 .
C29 C34 1.539(8) .
C30 C31 1.532(10) .
C30 C33 1.533(9) .
C30 C32 1.534(8) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C47 1.479(16) .
C34 C35 1.505(11) .
C34 C37 1.540(9) .
C34 C36 1.554(11) .
C34 C45 1.565(15) .
C34 C46 1.577(15) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.3900 .
C38 C43 1.3900 .
C38 C44 1.501(8) .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 U1 O1 C10 19(6) . .
C2 U1 O1 C10 153(6) . .
C3 U1 O1 C10 -132(6) 2 .
C1 U1 O1 C10 164(6) . .
C2 U1 O1 C10 -165(6) 2 .
C3 U1 O1 C10 -131(6) . .
C4 U1 O1 C10 -111(6) . .
O1 U1 O2 C24 -6.1(19) . .
C2 U1 O2 C24 -162.8(18) . .
C3 U1 O2 C24 130.9(18) 2 .
C1 U1 O2 C24 -144.2(18) . .
C2 U1 O2 C24 -176.6(17) 2 .
C3 U1 O2 C24 165.3(18) . .
C4 U1 O2 C24 138.1(18) . .
C6 B1 C1 C2 1.7(4) 2 .
C6 B1 C1 C2 -178.4(4) . .
C6 B1 C1 C2 -178.3(4) 2 2
C6 B1 C1 C2 1.6(4) . 2
C6 B1 C1 U1 -85.9(3) 2 .
C6 B1 C1 U1 94.1(3) . .
C6 B1 C1 U1 94.1(3) 2 2
C6 B1 C1 U1 -85.9(3) . 2
O2 U1 C1 B1 84.04(18) . .
O1 U1 C1 B1 -51.51(13) . .
C2 U1 C1 B1 118.0(3) . .
C3 U1 C1 B1 -146.43(15) 2 .
C2 U1 C1 B1 -120.1(3) 2 .
C3 U1 C1 B1 146.85(15) . .
C4 U1 C1 B1 180.000(2) . .
O2 U1 C1 C2 -33.9(4) . .
O1 U1 C1 C2 -169.5(3) . .
C3 U1 C1 C2 95.6(3) 2 .
C2 U1 C1 C2 121.9(5) 2 .
C3 U1 C1 C2 28.9(3) . .
C4 U1 C1 C2 62.0(3) . .
O2 U1 C1 C2 -155.9(3) . 2
O1 U1 C1 C2 68.6(4) . 2
C2 U1 C1 C2 -121.9(5) . 2
C3 U1 C1 C2 -26.3(3) 2 2
C3 U1 C1 C2 -93.1(4) . 2
C4 U1 C1 C2 -59.9(3) . 2
O2 U1 C1 U1 -95.96(18) . 2
O1 U1 C1 U1 128.49(13) . 2
C2 U1 C1 U1 -62.0(3) . 2
C3 U1 C1 U1 33.57(15) 2 2
C2 U1 C1 U1 59.9(3) 2 2
C3 U1 C1 U1 -33.15(15) . 2
C4 U1 C1 U1 0.0 . 2
B1 C1 C2 C3 176.2(3) . .
C2 C1 C2 C3 -3.8(3) 2 .
U1 C1 C2 C3 -65.1(4) . .
U1 C1 C2 C3 55.5(4) 2 .
B1 C1 C2 U1 -118.68(14) . .
C2 C1 C2 U1 61.32(14) 2 .
U1 C1 C2 U1 120.59(18) 2 .
B1 C1 C2 U1 120.73(13) . 2
C2 C1 C2 U1 -59.26(13) 2 2
U1 C1 C2 U1 -120.59(17) . 2
O2 U1 C2 C3 -77.4(3) . .
O1 U1 C2 C3 147.4(3) . .
C3 U1 C2 C3 61.2(3) 2 .
C1 U1 C2 C3 129.4(4) . .
C2 U1 C2 C3 95.8(3) 2 .
C4 U1 C2 C3 27.3(3) . .
O2 U1 C2 C1 153.2(3) . .
O1 U1 C2 C1 18.0(5) . .
C3 U1 C2 C1 -68.2(3) 2 .
C2 U1 C2 C1 -33.6(3) 2 .
C3 U1 C2 C1 -129.4(4) . .
C4 U1 C2 C1 -102.1(3) . .
O2 U1 C2 U1 -143.1(2) . 2
O1 U1 C2 U1 81.7(4) . 2
C3 U1 C2 U1 -4.5(2) 2 2
C1 U1 C2 U1 63.7(3) . 2
C2 U1 C2 U1 30.1(3) 2 2
C3 U1 C2 U1 -65.7(3) . 2
C4 U1 C2 U1 -38.38(17) . 2
C1 C2 C3 C4 7.6(7) . .
U1 C2 C3 C4 -56.3(4) . .
U1 C2 C3 C4 62.9(4) 2 .
C1 C2 C3 U1 -55.3(4) . 2
U1 C2 C3 U1 -119.22(17) . 2
C1 C2 C3 U1 63.9(4) . .
U1 C2 C3 U1 119.22(17) 2 .
O2 U1 C3 C4 -123.6(3) . .
O1 U1 C3 C4 28.0(7) . .
C2 U1 C3 C4 132.2(4) . .
C3 U1 C3 C4 29.4(3) 2 .
C1 U1 C3 C4 101.9(3) . .
C2 U1 C3 C4 64.7(3) 2 .
O2 U1 C3 C2 104.3(3) . .
O1 U1 C3 C2 -104.2(6) . .
C3 U1 C3 C2 -102.8(3) 2 .
C1 U1 C3 C2 -30.3(3) . .
C2 U1 C3 C2 -67.5(3) 2 .
C4 U1 C3 C2 -132.2(4) . .
O2 U1 C3 U1 167.5(2) . 2
O1 U1 C3 U1 -40.9(6) . 2
C2 U1 C3 U1 63.3(3) . 2
C3 U1 C3 U1 -39.5(3) 2 2
C1 U1 C3 U1 32.97(15) . 2
C2 U1 C3 U1 -4.21(19) 2 2
C4 U1 C3 U1 -68.9(3) . 2
C2 C3 C4 C3 -3.7(3) . 2
U1 C3 C4 C3 58.18(12) 2 2
U1 C3 C4 C3 -57.28(12) . 2
C2 C3 C4 C5 176.3(3) . .
U1 C3 C4 C5 -121.82(12) 2 .
U1 C3 C4 C5 122.72(12) . .
C2 C3 C4 U1 -61.9(4) . 2
U1 C3 C4 U1 -115.47(16) . 2
C2 C3 C4 U1 53.6(4) . .
U1 C3 C4 U1 115.47(16) 2 .
O2 U1 C4 C3 -170.9(3) . 2
O1 U1 C4 C3 -40.0(4) . 2
C2 U1 C4 C3 101.0(4) . 2
C1 U1 C4 C3 65.1(3) . 2
C2 U1 C4 C3 30.2(3) 2 2
C3 U1 C4 C3 129.1(5) . 2
O2 U1 C4 C3 60.1(3) . .
O1 U1 C4 C3 -169.0(3) . .
C2 U1 C4 C3 -28.1(3) . .
C3 U1 C4 C3 -129.1(5) 2 .
C1 U1 C4 C3 -63.9(3) . .
C2 U1 C4 C3 -98.8(4) 2 .
O2 U1 C4 C5 -55.98(12) . .
O1 U1 C4 C5 74.89(19) . .
C2 U1 C4 C5 -144.13(16) . .
C3 U1 C4 C5 114.9(3) 2 .
C1 U1 C4 C5 180.000(2) . .
C2 U1 C4 C5 145.10(15) 2 .
C3 U1 C4 C5 -116.1(3) . .
O2 U1 C4 U1 124.02(12) . 2
O1 U1 C4 U1 -105.11(19) . 2
C2 U1 C4 U1 35.87(16) . 2
C3 U1 C4 U1 -65.1(3) 2 2
C1 U1 C4 U1 0.0 . 2
C2 U1 C4 U1 -34.90(15) 2 2
C3 U1 C4 U1 63.9(3) . 2
C1 B1 C6 C7 -118.1(4) . .
C6 B1 C6 C7 61.9(4) 2 .
C1 B1 C6 C9 118.7(4) . 2
C6 B1 C6 C9 -61.3(4) 2 2
C9 C6 C7 C8 66.9(7) 2 .
B1 C6 C7 C8 -52.6(7) . .
C6 C7 C8 C9 44.8(8) . .
C7 C8 C9 C6 -44.0(8) . 2
U1 O1 C10 C11 113(6) . .
U1 O1 C10 C15 -69(6) . .
O1 C10 C11 C12 178.2(6) . .
C15 C10 C11 C12 -0.4(9) . .
O1 C10 C11 C16 0.4(9) . .
C15 C10 C11 C16 -178.1(5) . .
C10 C11 C12 C13 0.2(10) . .
C16 C11 C12 C13 178.1(7) . .
C11 C12 C13 C14 -0.2(12) . .
C12 C13 C14 C15 0.4(12) . .
C13 C14 C15 C10 -0.5(10) . .
C13 C14 C15 C20 178.1(7) . .
O1 C10 C15 C14 -178.0(6) . .
C11 C10 C15 C14 0.5(9) . .
O1 C10 C15 C20 3.4(9) . .
C11 C10 C15 C20 -178.1(6) . .
C12 C11 C16 C19 9.5(8) . .
C10 C11 C16 C19 -172.8(6) . .
C12 C11 C16 C18 128.0(6) . .
C10 C11 C16 C18 -54.3(7) . .
C12 C11 C16 C17 -109.0(7) . .
C10 C11 C16 C17 68.7(7) . .
C14 C15 C20 C21 -114.8(7) . .
C10 C15 C20 C21 63.7(7) . .
C14 C15 C20 C22 121.1(6) . .
C10 C15 C20 C22 -60.3(8) . .
C14 C15 C20 C23 4.0(9) . .
C10 C15 C20 C23 -177.5(6) . .
U1 O2 C24 C29 -63(2) . .
U1 O2 C24 C25 117.6(17) . .
O2 C24 C25 C26 -173.8(5) . .
C29 C24 C25 C26 6.7(8) . .
O2 C24 C25 C30 9.5(8) . .
C29 C24 C25 C30 -170.1(5) . .
C24 C25 C26 C27 -2.2(9) . .
C30 C25 C26 C27 174.7(6) . .
C25 C26 C27 C28 -2.6(10) . .
C26 C27 C28 C29 3.0(9) . .
C27 C28 C29 C24 1.3(9) . .
C27 C28 C29 C34 -174.7(6) . .
O2 C24 C29 C28 174.1(5) . .
C25 C24 C29 C28 -6.3(8) . .
O2 C24 C29 C34 -10.0(8) . .
C25 C24 C29 C34 169.5(5) . .
C26 C25 C30 C31 -119.5(6) . .
C24 C25 C30 C31 57.2(7) . .
C26 C25 C30 C33 -1.1(8) . .
C24 C25 C30 C33 175.6(6) . .
C26 C25 C30 C32 117.9(6) . .
C24 C25 C30 C32 -65.4(7) . .
C28 C29 C34 C47 67.0(13) . .
C24 C29 C34 C47 -108.8(13) . .
C28 C29 C34 C35 -117.6(8) . .
C24 C29 C34 C35 66.6(9) . .
C28 C29 C34 C37 -0.5(8) . .
C24 C29 C34 C37 -176.3(6) . .
C28 C29 C34 C36 114.1(7) . .
C24 C29 C34 C36 -61.7(8) . .
C28 C29 C34 C45 -162.8(12) . .
C24 C29 C34 C45 21.4(13) . .
C28 C29 C34 C46 -50.2(12) . .
C24 C29 C34 C46 134.0(12) . .
C43 C38 C39 C40 0.0 . .
C44 C38 C39 C40 -173(2) . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C40 C41 C42 C43 0.0 . .
C41 C42 C43 C38 0.0 . .
C39 C38 C43 C42 0.0 . .
C44 C38 C43 C42 172(2) . .
