#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/82/1508242.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_1508242
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         'C74 H105 B O4 U2, C7 H8'
_chemical_formula_sum            'C81 H113 B O4 U2'
_chemical_formula_weight         1637.58
_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                 97.411(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2409(4)
_cell_length_b                   15.9949(4)
_cell_length_c                   31.9248(9)
_cell_measurement_reflns_used    10534
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4244
_cell_measurement_theta_min      2.8678
_cell_volume                     7211.1(3)
_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      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42412
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66950
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.1974
_exptl_crystal_size_mid          0.1147
_exptl_crystal_size_min          0.0297
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0073P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                6136
_reflns_number_total             8252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1392-s13.cif
_cod_data_source_block           (DtbpO)2U(C10H7BBN)U(ODtbp)2_complex_10
_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               1508242
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 0.450186(11) 0.234995(10) 0.683361(5) 0.02366(5) Uani 1 1 d . . .
O1 O 0.51855(18) 0.26798(18) 0.62957(8) 0.0285(7) Uani 1 1 d . . .
O2 O 0.30675(18) 0.20761(19) 0.66075(9) 0.0371(8) Uani 1 1 d . . .
B1 B 0.5000 0.4167(5) 0.7500 0.0256(18) Uani 1 2 d S . .
C1 C 0.5000 0.3214(3) 0.7500 0.0156(12) Uani 1 2 d SU . .
C2 C 0.5840(3) 0.2712(3) 0.74333(12) 0.0243(9) Uani 1 1 d U . .
H2 H 0.6410 0.2973 0.7377 0.029 Uiso 1 1 calc R . .
C3 C 0.5763(15) 0.1748(12) 0.7458(7) 0.024(3) Uani 0.50 1 d PU . -1
C4 C 0.6582(6) 0.1197(5) 0.7442(3) 0.0273(19) Uani 0.50 1 d PU . -1
H4 H 0.7178 0.1435 0.7406 0.033 Uiso 0.50 1 calc PR . -1
C5 C 0.6505(6) 0.0361(5) 0.7476(3) 0.0283(19) Uani 0.50 1 d PU . -1
H5 H 0.7046 0.0021 0.7460 0.034 Uiso 0.50 1 calc PR . -1
C6 C 0.5639(6) -0.0019(6) 0.7537(3) 0.0293(19) Uani 0.50 1 d PU . -1
H6 H 0.5604 -0.0610 0.7559 0.035 Uiso 0.50 1 calc PR . -1
C7 C 0.4859(9) 0.0446(5) 0.7564(4) 0.024(2) Uani 0.50 1 d PU . -1
H7 H 0.4280 0.0173 0.7595 0.029 Uiso 0.50 1 calc PR . -1
C8 C 0.4882(11) 0.1360(5) 0.7547(6) 0.019(2) Uani 0.50 1 d PU . -1
C9 C 0.4099(14) 0.1875(11) 0.7614(6) 0.019(3) Uani 0.50 1 d PU . -1
H9 H 0.3537 0.1632 0.7691 0.023 Uiso 0.50 1 calc PR . -1
C10 C 0.4106(3) 0.4734(3) 0.75469(14) 0.0304(11) Uani 1 1 d . . .
H10 H 0.3546 0.4369 0.7571 0.037 Uiso 1 1 calc R . .
C11 C 0.3918(3) 0.5266(3) 0.71421(15) 0.0421(13) Uani 1 1 d . . .
H11A H 0.3669 0.4893 0.6906 0.050 Uiso 1 1 calc R . .
H11B H 0.3415 0.5675 0.7180 0.050 Uiso 1 1 calc R . .
C12 C 0.4332(3) 0.5245(3) 0.79492(15) 0.0442(14) Uani 1 1 d . . .
H12A H 0.3802 0.5637 0.7969 0.053 Uiso 1 1 calc R . .
H12B H 0.4362 0.4860 0.8193 0.053 Uiso 1 1 calc R . .
C13 C 0.5240(3) 0.5741(3) 0.79873(16) 0.0495(15) Uani 1 1 d . . .
H13A H 0.5398 0.5925 0.8284 0.059 Uiso 1 1 calc R . .
H13B H 0.5135 0.6248 0.7810 0.059 Uiso 1 1 calc R . .
C14 C 0.5572(3) 0.2870(3) 0.59355(13) 0.0278(11) Uani 1 1 d . . .
C15 C 0.5062(3) 0.3409(3) 0.56321(14) 0.0343(12) Uani 1 1 d . . .
C16 C 0.5484(4) 0.3609(3) 0.52828(16) 0.0552(16) Uani 1 1 d . . .
H16 H 0.5155 0.3960 0.5073 0.066 Uiso 1 1 calc R . .
C17 C 0.6371(4) 0.3316(3) 0.52246(17) 0.0610(17) Uani 1 1 d . . .
H17 H 0.6651 0.3479 0.4983 0.073 Uiso 1 1 calc R . .
C18 C 0.6843(4) 0.2790(3) 0.55177(15) 0.0471(14) Uani 1 1 d . . .
H18 H 0.7451 0.2590 0.5474 0.056 Uiso 1 1 calc R . .
C19 C 0.6460(3) 0.2540(3) 0.58770(13) 0.0303(11) Uani 1 1 d . . .
C20 C 0.4065(3) 0.3747(3) 0.56756(15) 0.0376(12) Uani 1 1 d . . .
C21 C 0.4076(3) 0.4255(3) 0.60781(15) 0.0415(13) Uani 1 1 d . . .
H21A H 0.4262 0.3894 0.6323 0.062 Uiso 1 1 calc R . .
H21B H 0.3444 0.4483 0.6094 0.062 Uiso 1 1 calc R . .
H21C H 0.4532 0.4714 0.6077 0.062 Uiso 1 1 calc R . .
C22 C 0.3357(3) 0.3018(3) 0.56587(14) 0.0484(14) Uani 1 1 d . . .
H22A H 0.3306 0.2751 0.5380 0.073 Uiso 1 1 calc R . .
H22B H 0.2735 0.3230 0.5708 0.073 Uiso 1 1 calc R . .
H22C H 0.3579 0.2607 0.5877 0.073 Uiso 1 1 calc R . .
C23 C 0.3690(4) 0.4328(3) 0.53110(16) 0.0586(17) Uani 1 1 d . . .
H23A H 0.4133 0.4793 0.5296 0.088 Uiso 1 1 calc R . .
H23B H 0.3070 0.4548 0.5358 0.088 Uiso 1 1 calc R . .
H23C H 0.3628 0.4015 0.5045 0.088 Uiso 1 1 calc R . .
C24 C 0.7043(3) 0.1969(3) 0.61996(14) 0.0315(11) Uani 1 1 d . . .
C25 C 0.6476(3) 0.1211(3) 0.63213(14) 0.0371(12) Uani 1 1 d . . .
H25A H 0.5987 0.1397 0.6490 0.056 Uiso 1 1 calc R . .
H25B H 0.6902 0.0818 0.6487 0.056 Uiso 1 1 calc R . .
H25C H 0.6175 0.0934 0.6065 0.056 Uiso 1 1 calc R . .
C26 C 0.7406(3) 0.2476(3) 0.65934(13) 0.0434(14) Uani 1 1 d . . .
H26A H 0.7838 0.2912 0.6518 0.065 Uiso 1 1 calc R . .
H26B H 0.7743 0.2105 0.6806 0.065 Uiso 1 1 calc R . .
H26C H 0.6870 0.2736 0.6708 0.065 Uiso 1 1 calc R . .
C27 C 0.7911(3) 0.1609(3) 0.60237(15) 0.0513(15) Uani 1 1 d . . .
H27A H 0.7703 0.1254 0.5779 0.077 Uiso 1 1 calc R . .
H27B H 0.8286 0.1276 0.6243 0.077 Uiso 1 1 calc R . .
H27C H 0.8300 0.2068 0.5937 0.077 Uiso 1 1 calc R . .
C28 C 0.2234(3) 0.1803(3) 0.63859(13) 0.0287(11) Uani 1 1 d . . .
C29 C 0.1404(3) 0.2290(3) 0.63986(13) 0.0283(10) Uani 1 1 d . . .
C30 C 0.0601(3) 0.2033(3) 0.61445(14) 0.0343(12) Uani 1 1 d . . .
H30 H 0.0042 0.2360 0.6136 0.041 Uiso 1 1 calc R . .
C31 C 0.0580(3) 0.1318(3) 0.59017(14) 0.0378(13) Uani 1 1 d . . .
H31 H 0.0017 0.1163 0.5726 0.045 Uiso 1 1 calc R . .
C32 C 0.1373(3) 0.0833(3) 0.59162(13) 0.0328(12) Uani 1 1 d . . .
H32 H 0.1344 0.0328 0.5758 0.039 Uiso 1 1 calc R . .
C33 C 0.2220(3) 0.1056(3) 0.61553(14) 0.0302(11) Uani 1 1 d . . .
C34 C 0.1356(3) 0.3044(3) 0.66955(15) 0.0359(12) Uani 1 1 d . . .
C35 C 0.2037(3) 0.3734(3) 0.66058(17) 0.0553(16) Uani 1 1 d . . .
H35A H 0.1919 0.3889 0.6307 0.083 Uiso 1 1 calc R . .
H35B H 0.2690 0.3535 0.6673 0.083 Uiso 1 1 calc R . .
H35C H 0.1942 0.4223 0.6780 0.083 Uiso 1 1 calc R . .
C36 C 0.1583(3) 0.2763(3) 0.71549(14) 0.0468(14) Uani 1 1 d . . .
H36A H 0.2190 0.2467 0.7193 0.070 Uiso 1 1 calc R . .
H36B H 0.1082 0.2389 0.7226 0.070 Uiso 1 1 calc R . .
H36C H 0.1620 0.3253 0.7340 0.070 Uiso 1 1 calc R . .
C37 C 0.0369(3) 0.3432(3) 0.66457(17) 0.0556(16) Uani 1 1 d . . .
H37A H 0.0368 0.3918 0.6832 0.083 Uiso 1 1 calc R . .
H37B H -0.0089 0.3019 0.6721 0.083 Uiso 1 1 calc R . .
H37C H 0.0195 0.3609 0.6352 0.083 Uiso 1 1 calc R . .
C38 C 0.3050(4) 0.0431(3) 0.61626(18) 0.0451(14) Uani 1 1 d U . .
C39 C 0.4059(6) 0.0732(6) 0.6371(3) 0.030(2) Uani 0.599(8) 1 d P . 1
H39A H 0.4046 0.0833 0.6673 0.046 Uiso 0.599(8) 1 calc PR . 1
H39B H 0.4228 0.1250 0.6235 0.046 Uiso 0.599(8) 1 calc PR . 1
H39C H 0.4529 0.0299 0.6335 0.046 Uiso 0.599(8) 1 calc PR . 1
C40 C 0.3221(6) 0.0321(6) 0.5678(3) 0.052(3) Uani 0.599(8) 1 d P . 1
H40A H 0.3755 -0.0060 0.5662 0.078 Uiso 0.599(8) 1 calc PR . 1
H40B H 0.3363 0.0866 0.5561 0.078 Uiso 0.599(8) 1 calc PR . 1
H40C H 0.2650 0.0088 0.5515 0.078 Uiso 0.599(8) 1 calc PR . 1
C41 C 0.2830(6) -0.0332(6) 0.6342(4) 0.059(4) Uani 0.599(8) 1 d P . 1
H41A H 0.3330 -0.0739 0.6310 0.088 Uiso 0.599(8) 1 calc PR . 1
H41B H 0.2225 -0.0539 0.6198 0.088 Uiso 0.599(8) 1 calc PR . 1
H41C H 0.2780 -0.0251 0.6642 0.088 Uiso 0.599(8) 1 calc PR . 1
C42 C 0.3891(13) 0.0722(11) 0.6093(7) 0.089(6) Uani 0.401(8) 1 d PU . 2
H42A H 0.4273 0.0263 0.6002 0.134 Uiso 0.401(8) 1 calc PR . 2
H42B H 0.4214 0.0968 0.6354 0.134 Uiso 0.401(8) 1 calc PR . 2
H42C H 0.3805 0.1150 0.5872 0.134 Uiso 0.401(8) 1 calc PR . 2
C43 C 0.2794(10) -0.0385(8) 0.5906(5) 0.052(4) Uani 0.401(8) 1 d PU . 2
H43A H 0.2271 -0.0670 0.6019 0.079 Uiso 0.401(8) 1 calc PR . 2
H43B H 0.3347 -0.0755 0.5930 0.079 Uiso 0.401(8) 1 calc PR . 2
H43C H 0.2602 -0.0244 0.5609 0.079 Uiso 0.401(8) 1 calc PR . 2
C44 C 0.3159(10) 0.0011(9) 0.6662(4) 0.068(5) Uani 0.401(8) 1 d PU . 2
H44A H 0.3761 -0.0291 0.6718 0.102 Uiso 0.401(8) 1 calc PR . 2
H44B H 0.2634 -0.0377 0.6684 0.102 Uiso 0.401(8) 1 calc PR . 2
H44C H 0.3143 0.0460 0.6870 0.102 Uiso 0.401(8) 1 calc PR . 2
C51 C 0.4636(16) 0.1267(14) 0.4782(8) 0.168(11) Uani 0.50 1 d PDU A -1
H51A H 0.4146 0.1517 0.4931 0.252 Uiso 0.50 1 calc PR A -1
H51B H 0.4403 0.1227 0.4480 0.252 Uiso 0.50 1 calc PR A -1
H51C H 0.5205 0.1618 0.4821 0.252 Uiso 0.50 1 calc PR A -1
C45 C 0.4857(9) 0.0468(7) 0.4943(4) 0.095(5) Uani 0.50 1 d PGU A -1
C46 C 0.5677(8) 0.0348(8) 0.5223(4) 0.097(6) Uani 0.50 1 d PGDU A -1
H46 H 0.6076 0.0810 0.5309 0.117 Uiso 0.50 1 calc PR A -1
C47 C 0.5915(9) -0.0447(9) 0.5377(4) 0.112(6) Uani 0.50 1 d PGU A -1
H47 H 0.6476 -0.0529 0.5569 0.135 Uiso 0.50 1 calc PR A -1
C48 C 0.5332(12) -0.1123(8) 0.5251(5) 0.128(8) Uani 0.50 1 d PGU A -1
H48 H 0.5495 -0.1667 0.5357 0.154 Uiso 0.50 1 calc PR A -1
C49 C 0.4512(11) -0.1003(7) 0.4971(5) 0.132(6) Uani 0.50 1 d PGU A -1
H49 H 0.4113 -0.1465 0.4885 0.158 Uiso 0.50 1 calc PR A -1
C50 C 0.4274(9) -0.0208(8) 0.4817(4) 0.123(8) Uani 0.50 1 d PGDU A -1
H50 H 0.3713 -0.0126 0.4626 0.147 Uiso 0.50 1 calc PR A -1
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'
B B 0.0013 0.0007 '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'
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 107.13(10) . .
O2 U1 C2 94.04(11) . 2_656
O1 U1 C2 148.11(12) . 2_656
O2 U1 C3 88.7(5) . 2_656
O1 U1 C3 160.7(5) . 2_656
C2 U1 C3 35.7(4) 2_656 2_656
O2 U1 C1 123.06(8) . .
O1 U1 C1 115.25(10) . .
C2 U1 C1 33.86(10) 2_656 .
C3 U1 C1 61.3(5) 2_656 .
O2 U1 C2 151.98(12) . .
O1 U1 C2 99.80(11) . .
C2 U1 C2 58.21(15) 2_656 .
C3 U1 C2 66.7(5) 2_656 .
C1 U1 C2 33.41(10) . .
O2 U1 C8 110.4(3) . 2_656
O1 U1 C8 128.0(3) . 2_656
C2 U1 C8 61.3(3) 2_656 2_656
C3 U1 C8 33.0(4) 2_656 2_656
C1 U1 C8 70.5(3) . 2_656
C2 U1 C8 55.1(3) . 2_656
O2 U1 C9 142.2(3) . 2_656
O1 U1 C9 103.2(4) . 2_656
C2 U1 C9 70.1(4) 2_656 2_656
C3 U1 C9 58.1(5) 2_656 2_656
C1 U1 C9 59.2(5) . 2_656
C2 U1 C9 30.2(4) . 2_656
C8 U1 C9 31.8(4) 2_656 2_656
O2 U1 C3 134.5(4) . .
O1 U1 C3 110.7(4) . .
C2 U1 C3 65.4(5) 2_656 .
C3 U1 C3 50.4(8) 2_656 .
C1 U1 C3 59.3(5) . .
C2 U1 C3 34.1(4) . .
C8 U1 C3 24.1(5) 2_656 .
C9 U1 C3 8.0(6) 2_656 .
O2 U1 C9 86.9(5) . .
O1 U1 C9 165.3(4) . .
C2 U1 C9 29.4(3) 2_656 .
C3 U1 C9 7.0(6) 2_656 .
C1 U1 C9 57.4(4) . .
C2 U1 C9 67.0(5) . .
C8 U1 C9 39.4(5) 2_656 .
C9 U1 C9 62.2(7) 2_656 .
C3 U1 C9 54.8(4) . .
O2 U1 C8 103.8(3) . .
O1 U1 C8 137.5(3) . .
C2 U1 C8 53.7(2) 2_656 .
C3 U1 C8 23.6(5) 2_656 .
C1 U1 C8 67.8(3) . .
C2 U1 C8 58.1(3) . .
C8 U1 C8 9.5(5) 2_656 .
C9 U1 C8 39.0(5) 2_656 .
C3 U1 C8 31.0(4) . .
C9 U1 C8 30.0(4) . .
C14 O1 U1 176.3(3) . .
C28 O2 U1 166.2(3) . .
C1 B1 C10 124.9(3) . 2_656
C1 B1 C10 124.9(3) . .
C10 B1 C10 110.3(6) 2_656 .
C2 C1 C2 114.2(5) . 2_656
C2 C1 B1 122.9(3) . .
C2 C1 B1 122.9(2) 2_656 .
C2 C1 U1 74.3(2) . .
C2 C1 U1 71.6(2) 2_656 .
B1 C1 U1 122.69(10) . .
C2 C1 U1 71.6(2) . 2_656
C2 C1 U1 74.3(2) 2_656 2_656
B1 C1 U1 122.69(10) . 2_656
U1 C1 U1 114.6(2) . 2_656
C9 C2 C1 128.2(9) 2_656 .
C9 C2 C3 12.8(14) 2_656 .
C1 C2 C3 118.0(8) . .
C9 C2 U1 84.2(8) 2_656 2_656
C1 C2 U1 74.58(18) . 2_656
C3 C2 U1 72.6(8) . 2_656
C9 C2 U1 75.4(9) 2_656 .
C1 C2 U1 72.29(17) . .
C3 C2 U1 76.4(9) . .
U1 C2 U1 115.08(15) 2_656 .
C9 C2 H2 110.2 2_656 .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
U1 C2 H2 123.3 2_656 .
U1 C2 H2 121.6 . .
C8 C3 C4 117.3(13) . .
C8 C3 C2 120.1(15) . .
C4 C3 C2 122.3(12) . .
C8 C3 U1 75.9(9) . 2_656
C4 C3 U1 118.0(13) . 2_656
C2 C3 U1 71.7(9) . 2_656
C8 C3 U1 77.7(10) . .
C4 C3 U1 130.4(13) . .
C2 C3 U1 69.5(8) . .
U1 C3 U1 111.4(8) 2_656 .
C5 C4 C3 121.3(10) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 121.4(8) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C7 C6 C5 120.8(8) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 121.7(10) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C9 C8 C3 119.5(7) . .
C9 C8 C7 123.4(11) . .
C3 C8 C7 117.1(11) . .
C9 C8 U1 74.2(9) . 2_656
C3 C8 U1 71.1(10) . 2_656
C7 C8 U1 126.0(11) . 2_656
C9 C8 U1 73.7(9) . .
C3 C8 U1 71.3(9) . .
C7 C8 U1 126.8(10) . .
U1 C8 U1 106.8(3) 2_656 .
C2 C9 C8 119.6(15) 2_656 .
C2 C9 U1 74.4(9) 2_656 2_656
C8 C9 U1 74.0(9) . 2_656
C2 C9 U1 66.4(8) 2_656 .
C8 C9 U1 76.3(9) . .
U1 C9 U1 107.7(8) 2_656 .
C2 C9 H9 120.2 2_656 .
C8 C9 H9 120.2 . .
U1 C9 H9 122.8 2_656 .
U1 C9 H9 129.2 . .
C12 C10 C11 114.0(4) . .
C12 C10 B1 107.6(3) . .
C11 C10 B1 106.9(4) . .
C12 C10 H10 109.4 . .
C11 C10 H10 109.4 . .
B1 C10 H10 109.4 . .
C13 C11 C10 116.5(4) 2_656 .
C13 C11 H11A 108.2 2_656 .
C10 C11 H11A 108.2 . .
C13 C11 H11B 108.2 2_656 .
C10 C11 H11B 108.2 . .
H11A C11 H11B 107.3 . .
C13 C12 C10 115.9(4) . .
C13 C12 H12A 108.3 . .
C10 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C10 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C12 C13 C11 114.4(4) . 2_656
C12 C13 H13A 108.7 . .
C11 C13 H13A 108.7 2_656 .
C12 C13 H13B 108.7 . .
C11 C13 H13B 108.7 2_656 .
H13A C13 H13B 107.6 . .
O1 C14 C19 119.6(4) . .
O1 C14 C15 118.7(4) . .
C19 C14 C15 121.7(4) . .
C16 C15 C14 117.1(5) . .
C16 C15 C20 119.8(4) . .
C14 C15 C20 123.1(4) . .
C15 C16 C17 122.3(5) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C18 C17 C16 119.6(5) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 122.0(5) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C14 117.2(4) . .
C18 C19 C24 119.2(4) . .
C14 C19 C24 123.5(4) . .
C21 C20 C23 106.5(4) . .
C21 C20 C22 111.8(4) . .
C23 C20 C22 105.7(4) . .
C21 C20 C15 110.7(4) . .
C23 C20 C15 112.3(4) . .
C22 C20 C15 109.7(4) . .
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 . .
C26 C24 C25 110.1(4) . .
C26 C24 C27 107.2(4) . .
C25 C24 C27 105.7(4) . .
C26 C24 C19 109.4(4) . .
C25 C24 C19 112.5(4) . .
C27 C24 C19 111.6(4) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O2 C28 C33 119.7(4) . .
O2 C28 C29 118.6(4) . .
C33 C28 C29 121.8(4) . .
C30 C29 C28 116.8(4) . .
C30 C29 C34 119.8(4) . .
C28 C29 C34 123.4(4) . .
C29 C30 C31 122.3(4) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C32 C31 C30 119.6(4) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 121.9(4) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C32 C33 C28 117.4(4) . .
C32 C33 C38 116.8(4) . .
C28 C33 C38 125.7(4) . .
C35 C34 C37 106.6(4) . .
C35 C34 C36 109.5(4) . .
C37 C34 C36 107.3(4) . .
C35 C34 C29 111.9(4) . .
C37 C34 C29 111.6(4) . .
C36 C34 C29 109.9(4) . .
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 . .
C42 C38 C41 128.8(11) . .
C42 C38 C33 118.4(9) . .
C41 C38 C33 111.0(6) . .
C42 C38 C43 111.1(10) . .
C41 C38 C43 55.6(6) . .
C33 C38 C43 114.0(6) . .
C42 C38 C39 34.2(10) . .
C41 C38 C39 109.5(6) . .
C33 C38 C39 117.5(5) . .
C43 C38 C39 128.0(7) . .
C42 C38 C40 68.0(10) . .
C41 C38 C40 111.5(7) . .
C33 C38 C40 105.5(5) . .
C43 C38 C40 57.1(6) . .
C39 C38 C40 101.3(6) . .
C42 C38 C44 108.4(12) . .
C41 C38 C44 43.8(6) . .
C33 C38 C44 104.1(6) . .
C43 C38 C44 98.4(8) . .
C39 C38 C44 76.1(6) . .
C40 C38 C44 147.5(7) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
C38 C42 H42A 109.5 . .
C38 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C38 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
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 . .
C46 C45 C50 120.0 . .
C46 C45 C51 119.5(4) . .
C50 C45 C51 120.5(4) . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C45 120.0 . .
C49 C50 H50 120.0 . .
C45 C50 H50 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.123(3) .
U1 O1 2.146(3) .
U1 C2 2.519(4) 2_656
U1 C3 2.53(2) 2_656
U1 C1 2.560(3) .
U1 C2 2.587(4) .
U1 C8 2.596(17) 2_656
U1 C9 2.60(2) 2_656
U1 C3 2.68(2) .
U1 C9 2.73(2) .
U1 C8 2.769(17) .
O1 C14 1.372(5) .
O2 C28 1.372(4) .
B1 C1 1.524(9) .
B1 C10 1.585(6) 2_656
B1 C10 1.585(6) .
C1 C2 1.479(5) .
C1 C2 1.479(5) 2_656
C1 U1 2.560(3) 2_656
C2 C9 1.351(19) 2_656
C2 C3 1.55(2) .
C2 U1 2.519(4) 2_656
C2 H2 0.9500 .
C3 C8 1.460(18) .
C3 C4 1.47(2) .
C3 U1 2.53(2) 2_656
C4 C5 1.347(11) .
C4 H4 0.9500 .
C5 C6 1.411(11) .
C5 H5 0.9500 .
C6 C7 1.349(12) .
C6 H6 0.9500 .
C7 C8 1.464(9) .
C7 H7 0.9500 .
C8 C9 1.425(16) .
C8 U1 2.596(17) 2_656
C9 C2 1.351(19) 2_656
C9 U1 2.60(2) 2_656
C9 H9 0.9500 .
C10 C12 1.521(6) .
C10 C11 1.542(6) .
C10 H10 1.0000 .
C11 C13 1.520(6) 2_656
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.509(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C11 1.520(6) 2_656
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.405(6) .
C14 C15 1.424(6) .
C15 C16 1.371(6) .
C15 C20 1.543(6) .
C16 C17 1.381(6) .
C16 H16 0.9500 .
C17 C18 1.369(6) .
C17 H17 0.9500 .
C18 C19 1.391(6) .
C18 H18 0.9500 .
C19 C24 1.537(6) .
C20 C21 1.518(6) .
C20 C23 1.530(6) .
C20 C22 1.539(6) .
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 C26 1.529(6) .
C24 C25 1.534(6) .
C24 C27 1.535(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.402(6) .
C28 C29 1.421(6) .
C29 C30 1.377(5) .
C29 C34 1.541(6) .
C30 C31 1.380(6) .
C30 H30 0.9500 .
C31 C32 1.366(6) .
C31 H31 0.9500 .
C32 C33 1.388(5) .
C32 H32 0.9500 .
C33 C38 1.546(6) .
C34 C35 1.521(6) .
C34 C37 1.526(6) .
C34 C36 1.528(6) .
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 C42 1.330(18) .
C38 C41 1.400(10) .
C38 C43 1.559(13) .
C38 C39 1.579(10) .
C38 C40 1.606(9) .
C38 C44 1.720(14) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C51 C45 1.399(18) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 H50 0.9500 .
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 C14 -14(4) . .
C2 U1 O1 C14 -143(4) 2_656 .
C3 U1 O1 C14 130(4) 2_656 .
C1 U1 O1 C14 -155(4) . .
C2 U1 O1 C14 174(4) . .
C8 U1 O1 C14 121(4) 2_656 .
C9 U1 O1 C14 144(4) 2_656 .
C3 U1 O1 C14 141(4) . .
C9 U1 O1 C14 149(4) . .
C8 U1 O1 C14 121(4) . .
O1 U1 O2 C28 41.9(12) . .
C2 U1 O2 C28 -162.2(12) 2_656 .
C3 U1 O2 C28 -126.9(13) 2_656 .
C2 U1 O2 C28 -154.7(11) . .
C8 U1 O2 C28 -101.4(12) 2_656 .
C9 U1 O2 C28 -100.0(14) 2_656 .
C3 U1 O2 C28 -103.3(14) . .
C9 U1 O2 C28 -133.6(13) . .
C8 U1 O2 C28 -108.6(12) . .
C10 B1 C1 C2 -3.2(3) 2_656 .
C10 B1 C1 C2 176.8(3) . .
C10 B1 C1 C2 176.8(3) 2_656 2_656
C10 B1 C1 C2 -3.2(3) . 2_656
C10 B1 C1 U1 -95.1(2) 2_656 .
C10 B1 C1 U1 84.9(2) . .
C10 B1 C1 U1 84.9(2) 2_656 2_656
C10 B1 C1 U1 -95.1(2) . 2_656
O2 U1 C1 C2 157.8(2) . .
O1 U1 C1 C2 -68.1(3) . .
C2 U1 C1 C2 122.9(4) 2_656 .
C3 U1 C1 C2 90.6(6) 2_656 .
C8 U1 C1 C2 55.7(4) 2_656 .
C9 U1 C1 C2 22.6(4) 2_656 .
C3 U1 C1 C2 31.9(5) . .
C9 U1 C1 C2 97.3(5) . .
C8 U1 C1 C2 65.4(4) . .
O2 U1 C1 C2 35.0(3) . 2_656
O1 U1 C1 C2 169.1(2) . 2_656
C3 U1 C1 C2 -32.3(5) 2_656 2_656
C2 U1 C1 C2 -122.9(4) . 2_656
C8 U1 C1 C2 -67.2(4) 2_656 2_656
C9 U1 C1 C2 -100.3(4) 2_656 2_656
C3 U1 C1 C2 -90.9(5) . 2_656
C9 U1 C1 C2 -25.5(5) . 2_656
C8 U1 C1 C2 -57.4(4) . 2_656
O2 U1 C1 B1 -82.81(12) . .
O1 U1 C1 B1 51.27(9) . .
C2 U1 C1 B1 -117.8(2) 2_656 .
C3 U1 C1 B1 -150.1(5) 2_656 .
C2 U1 C1 B1 119.3(2) . .
C8 U1 C1 B1 175.0(3) 2_656 .
C9 U1 C1 B1 141.9(4) 2_656 .
C3 U1 C1 B1 151.3(4) . .
C9 U1 C1 B1 -143.3(4) . .
C8 U1 C1 B1 -175.2(3) . .
O2 U1 C1 U1 97.19(12) . 2_656
O1 U1 C1 U1 -128.73(9) . 2_656
C2 U1 C1 U1 62.2(2) 2_656 2_656
C3 U1 C1 U1 29.9(5) 2_656 2_656
C2 U1 C1 U1 -60.7(2) . 2_656
C8 U1 C1 U1 -5.0(3) 2_656 2_656
C9 U1 C1 U1 -38.1(4) 2_656 2_656
C3 U1 C1 U1 -28.7(4) . 2_656
C9 U1 C1 U1 36.7(4) . 2_656
C8 U1 C1 U1 4.8(3) . 2_656
C2 C1 C2 C9 7.0(11) 2_656 2_656
B1 C1 C2 C9 -173.0(11) . 2_656
U1 C1 C2 C9 -53.9(11) . 2_656
U1 C1 C2 C9 69.4(11) 2_656 2_656
C2 C1 C2 C3 -2.3(10) 2_656 .
B1 C1 C2 C3 177.7(10) . .
U1 C1 C2 C3 -63.2(10) . .
U1 C1 C2 C3 60.1(10) 2_656 .
C2 C1 C2 U1 -62.45(10) 2_656 2_656
B1 C1 C2 U1 117.55(10) . 2_656
U1 C1 C2 U1 -123.35(13) . 2_656
C2 C1 C2 U1 60.90(9) 2_656 .
B1 C1 C2 U1 -119.11(9) . .
U1 C1 C2 U1 123.35(13) 2_656 .
O2 U1 C2 C9 96.7(8) . 2_656
O1 U1 C2 C9 -99.4(8) . 2_656
C2 U1 C2 C9 105.6(8) 2_656 2_656
C3 U1 C2 C9 66.2(8) 2_656 2_656
C1 U1 C2 C9 139.0(8) . 2_656
C8 U1 C2 C9 30.5(7) 2_656 2_656
C3 U1 C2 C9 13.2(14) . 2_656
C9 U1 C2 C9 73.8(9) . 2_656
C8 U1 C2 C9 41.4(9) . 2_656
O2 U1 C2 C1 -42.3(4) . .
O1 U1 C2 C1 121.6(2) . .
C2 U1 C2 C1 -33.4(2) 2_656 .
C3 U1 C2 C1 -72.8(4) 2_656 .
C8 U1 C2 C1 -108.5(4) 2_656 .
C9 U1 C2 C1 -139.0(8) 2_656 .
C3 U1 C2 C1 -125.8(8) . .
C9 U1 C2 C1 -65.2(4) . .
C8 U1 C2 C1 -97.6(4) . .
O2 U1 C2 C3 83.5(8) . .
O1 U1 C2 C3 -112.6(8) . .
C2 U1 C2 C3 92.4(8) 2_656 .
C3 U1 C2 C3 53.0(9) 2_656 .
C1 U1 C2 C3 125.8(8) . .
C8 U1 C2 C3 17.3(9) 2_656 .
C9 U1 C2 C3 -13.2(14) 2_656 .
C9 U1 C2 C3 60.6(9) . .
C8 U1 C2 C3 28.2(8) . .
O2 U1 C2 U1 20.5(4) . 2_656
O1 U1 C2 U1 -175.61(16) . 2_656
C2 U1 C2 U1 29.4(2) 2_656 2_656
C3 U1 C2 U1 -10.0(4) 2_656 2_656
C1 U1 C2 U1 62.8(2) . 2_656
C8 U1 C2 U1 -45.7(3) 2_656 2_656
C9 U1 C2 U1 -76.2(8) 2_656 2_656
C3 U1 C2 U1 -63.0(8) . 2_656
C9 U1 C2 U1 -2.4(4) . 2_656
C8 U1 C2 U1 -34.9(3) . 2_656
C9 C2 C3 C8 -146(9) 2_656 .
C1 C2 C3 C8 -0.4(19) . .
U1 C2 C3 C8 60.8(14) 2_656 .
U1 C2 C3 C8 -61.4(14) . .
C9 C2 C3 C4 42(7) 2_656 .
C1 C2 C3 C4 -173.3(12) . .
U1 C2 C3 C4 -112.1(18) 2_656 .
U1 C2 C3 C4 125.7(17) . .
C9 C2 C3 U1 154(8) 2_656 2_656
C1 C2 C3 U1 -61.2(7) . 2_656
U1 C2 C3 U1 -122.2(4) . 2_656
C9 C2 C3 U1 -84(8) 2_656 .
C1 C2 C3 U1 61.1(6) . .
U1 C2 C3 U1 122.2(4) 2_656 .
O2 U1 C3 C8 -10.2(13) . .
O1 U1 C3 C8 -154.5(7) . .
C2 U1 C3 C8 59.9(8) 2_656 .
C3 U1 C3 C8 21.1(9) 2_656 .
C1 U1 C3 C8 97.6(9) . .
C2 U1 C3 C8 128.9(14) . .
C8 U1 C3 C8 -14.4(11) 2_656 .
C9 U1 C3 C8 -176(7) 2_656 .
C9 U1 C3 C8 28.0(6) . .
O2 U1 C3 C4 105.4(11) . .
O1 U1 C3 C4 -39.0(14) . .
C2 U1 C3 C4 175.4(14) 2_656 .
C3 U1 C3 C4 136.7(13) 2_656 .
C1 U1 C3 C4 -146.8(14) . .
C2 U1 C3 C4 -115.5(15) . .
C8 U1 C3 C4 101(2) 2_656 .
C9 U1 C3 C4 -60(6) 2_656 .
C9 U1 C3 C4 143.5(17) . .
C8 U1 C3 C4 115.5(18) . .
O2 U1 C3 C2 -139.1(4) . .
O1 U1 C3 C2 76.5(8) . .
C2 U1 C3 C2 -69.1(7) 2_656 .
C3 U1 C3 C2 -107.8(9) 2_656 .
C1 U1 C3 C2 -31.3(5) . .
C8 U1 C3 C2 -143(2) 2_656 .
C9 U1 C3 C2 55(6) 2_656 .
C9 U1 C3 C2 -100.9(12) . .
C8 U1 C3 C2 -128.9(14) . .
O2 U1 C3 U1 -79.5(8) . 2_656
O1 U1 C3 U1 136.1(4) . 2_656
C2 U1 C3 U1 -9.5(4) 2_656 2_656
C3 U1 C3 U1 -48.2(7) 2_656 2_656
C1 U1 C3 U1 28.3(4) . 2_656
C2 U1 C3 U1 59.6(7) . 2_656
C8 U1 C3 U1 -83.7(14) 2_656 2_656
C9 U1 C3 U1 115(7) 2_656 2_656
C9 U1 C3 U1 -41.3(6) . 2_656
C8 U1 C3 U1 -69.3(8) . 2_656
C8 C3 C4 C5 5(2) . .
C2 C3 C4 C5 177.9(12) . .
U1 C3 C4 C5 92.8(13) 2_656 .
U1 C3 C4 C5 -92.4(13) . .
C3 C4 C5 C6 -1.1(16) . .
C4 C5 C6 C7 -0.3(14) . .
C5 C6 C7 C8 -2.2(16) . .
C4 C3 C8 C9 172.9(12) . .
C2 C3 C8 C9 0(3) . .
U1 C3 C8 C9 58.3(16) 2_656 .
U1 C3 C8 C9 -57.8(17) . .
C4 C3 C8 C7 -7(2) . .
C2 C3 C8 C7 179.9(16) . .
U1 C3 C8 C7 -121.5(13) 2_656 .
U1 C3 C8 C7 122.5(13) . .
C4 C3 C8 U1 114.6(16) . 2_656
C2 C3 C8 U1 -58.7(14) . 2_656
U1 C3 C8 U1 -116.0(5) . 2_656
C4 C3 C8 U1 -129.4(17) . .
C2 C3 C8 U1 57.4(13) . .
U1 C3 C8 U1 116.0(5) 2_656 .
C6 C7 C8 C9 -173.9(14) . .
C6 C7 C8 C3 5.8(19) . .
C6 C7 C8 U1 -79.6(12) . 2_656
C6 C7 C8 U1 91.9(15) . .
O2 U1 C8 C9 -57.5(10) . .
O1 U1 C8 C9 166.5(9) . .
C2 U1 C8 C9 27.3(9) 2_656 .
C3 U1 C8 C9 -6(2) 2_656 .
C1 U1 C8 C9 62.9(9) . .
C2 U1 C8 C9 99.0(10) . .
C8 U1 C8 C9 168(4) 2_656 .
C9 U1 C8 C9 130.9(16) 2_656 .
C3 U1 C8 C9 129.9(11) . .
O2 U1 C8 C3 172.5(10) . .
O1 U1 C8 C3 36.6(11) . .
C2 U1 C8 C3 -102.7(10) 2_656 .
C3 U1 C8 C3 -136(2) 2_656 .
C1 U1 C8 C3 -67.0(10) . .
C2 U1 C8 C3 -30.9(10) . .
C8 U1 C8 C3 38(3) 2_656 .
C9 U1 C8 C3 1.0(16) 2_656 .
C9 U1 C8 C3 -129.9(11) . .
O2 U1 C8 C7 62.2(10) . .
O1 U1 C8 C7 -73.7(12) . .
C2 U1 C8 C7 147.0(12) 2_656 .
C3 U1 C8 C7 114(2) 2_656 .
C1 U1 C8 C7 -177.4(11) . .
C2 U1 C8 C7 -141.2(11) . .
C8 U1 C8 C7 -72(3) 2_656 .
C9 U1 C8 C7 -109.4(14) 2_656 .
C3 U1 C8 C7 -110.3(14) . .
C9 U1 C8 C7 119.8(15) . .
O2 U1 C8 U1 -124.9(4) . 2_656
O1 U1 C8 U1 99.2(4) . 2_656
C2 U1 C8 U1 -40.1(3) 2_656 2_656
C3 U1 C8 U1 -73.4(14) 2_656 2_656
C1 U1 C8 U1 -4.5(3) . 2_656
C2 U1 C8 U1 31.7(3) . 2_656
C8 U1 C8 U1 100(4) 2_656 2_656
C9 U1 C8 U1 63.5(9) 2_656 2_656
C3 U1 C8 U1 62.6(10) . 2_656
C9 U1 C8 U1 -67.4(10) . 2_656
C3 C8 C9 C2 4(3) . 2_656
C7 C8 C9 C2 -176.0(16) . 2_656
U1 C8 C9 C2 61.0(13) 2_656 2_656
U1 C8 C9 C2 -52.3(13) . 2_656
C3 C8 C9 U1 -56.7(16) . 2_656
C7 C8 C9 U1 123.0(15) . 2_656
U1 C8 C9 U1 -113.3(5) . 2_656
C3 C8 C9 U1 56.6(16) . .
C7 C8 C9 U1 -123.7(15) . .
U1 C8 C9 U1 113.3(5) 2_656 .
O2 U1 C9 C2 -103.8(8) . 2_656
O1 U1 C9 C2 93.1(13) . 2_656
C3 U1 C9 C2 152(9) 2_656 2_656
C1 U1 C9 C2 29.3(6) . 2_656
C2 U1 C9 C2 65.6(8) . 2_656
C8 U1 C9 C2 128.2(15) 2_656 2_656
C9 U1 C9 C2 98.8(10) 2_656 2_656
C3 U1 C9 C2 102.4(11) . 2_656
C8 U1 C9 C2 131.3(14) . 2_656
O2 U1 C9 C8 124.9(9) . .
O1 U1 C9 C8 -38(2) . .
C2 U1 C9 C8 -131.3(14) 2_656 .
C3 U1 C9 C8 20(7) 2_656 .
C1 U1 C9 C8 -102.1(9) . .
C2 U1 C9 C8 -65.7(8) . .
C8 U1 C9 C8 -3.2(10) 2_656 .
C9 U1 C9 C8 -32.6(10) 2_656 .
C3 U1 C9 C8 -28.9(8) . .
O2 U1 C9 U1 -167.2(5) . 2_656
O1 U1 C9 U1 29.7(18) . 2_656
C2 U1 C9 U1 -63.4(8) 2_656 2_656
C3 U1 C9 U1 88(8) 2_656 2_656
C1 U1 C9 U1 -34.1(3) . 2_656
C2 U1 C9 U1 2.2(3) . 2_656
C8 U1 C9 U1 64.8(9) 2_656 2_656
C9 U1 C9 U1 35.4(7) 2_656 2_656
C3 U1 C9 U1 39.0(5) . 2_656
C8 U1 C9 U1 67.9(8) . 2_656
C1 B1 C10 C12 117.8(3) . .
C10 B1 C10 C12 -62.2(3) 2_656 .
C1 B1 C10 C11 -119.4(3) . .
C10 B1 C10 C11 60.6(3) 2_656 .
C12 C10 C11 C13 67.9(6) . 2_656
B1 C10 C11 C13 -50.9(6) . 2_656
C11 C10 C12 C13 -65.2(6) . .
B1 C10 C12 C13 53.2(6) . .
C10 C12 C13 C11 -44.0(6) . 2_656
U1 O1 C14 C19 -122(4) . .
U1 O1 C14 C15 58(4) . .
O1 C14 C15 C16 177.8(4) . .
C19 C14 C15 C16 -1.4(7) . .
O1 C14 C15 C20 -3.9(6) . .
C19 C14 C15 C20 176.9(4) . .
C14 C15 C16 C17 -0.9(8) . .
C20 C15 C16 C17 -179.2(5) . .
C15 C16 C17 C18 1.8(9) . .
C16 C17 C18 C19 -0.4(9) . .
C17 C18 C19 C14 -1.8(7) . .
C17 C18 C19 C24 -178.2(5) . .
O1 C14 C19 C18 -176.5(4) . .
C15 C14 C19 C18 2.7(7) . .
O1 C14 C19 C24 -0.3(6) . .
C15 C14 C19 C24 178.9(4) . .
C16 C15 C20 C21 -122.0(5) . .
C14 C15 C20 C21 59.8(6) . .
C16 C15 C20 C23 -3.1(7) . .
C14 C15 C20 C23 178.7(4) . .
C16 C15 C20 C22 114.2(5) . .
C14 C15 C20 C22 -64.0(6) . .
C18 C19 C24 C26 106.7(5) . .
C14 C19 C24 C26 -69.4(5) . .
C18 C19 C24 C25 -130.6(4) . .
C14 C19 C24 C25 53.3(6) . .
C18 C19 C24 C27 -11.8(6) . .
C14 C19 C24 C27 172.1(4) . .
U1 O2 C28 C33 30.3(15) . .
U1 O2 C28 C29 -149.9(10) . .
O2 C28 C29 C30 174.7(4) . .
C33 C28 C29 C30 -5.5(7) . .
O2 C28 C29 C34 -8.7(7) . .
C33 C28 C29 C34 171.1(4) . .
C28 C29 C30 C31 2.9(7) . .
C34 C29 C30 C31 -173.9(4) . .
C29 C30 C31 C32 1.1(7) . .
C30 C31 C32 C33 -2.8(7) . .
C31 C32 C33 C28 0.2(7) . .
C31 C32 C33 C38 177.0(4) . .
O2 C28 C33 C32 -176.2(4) . .
C29 C28 C33 C32 4.0(7) . .
O2 C28 C33 C38 7.4(7) . .
C29 C28 C33 C38 -172.4(4) . .
C30 C29 C34 C35 -121.6(5) . .
C28 C29 C34 C35 61.9(6) . .
C30 C29 C34 C37 -2.2(6) . .
C28 C29 C34 C37 -178.8(4) . .
C30 C29 C34 C36 116.6(4) . .
C28 C29 C34 C36 -59.9(6) . .
C32 C33 C38 C42 131.6(12) . .
C28 C33 C38 C42 -52.0(14) . .
C32 C33 C38 C41 -62.4(7) . .
C28 C33 C38 C41 114.0(7) . .
C32 C33 C38 C43 -1.9(9) . .
C28 C33 C38 C43 174.5(8) . .
C32 C33 C38 C39 170.5(6) . .
C28 C33 C38 C39 -13.1(8) . .
C32 C33 C38 C40 58.5(6) . .
C28 C33 C38 C40 -125.0(6) . .
C32 C33 C38 C44 -108.0(7) . .
C28 C33 C38 C44 68.4(8) . .
C50 C45 C46 C47 0.0 . .
C51 C45 C46 C47 -178(2) . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C48 C49 C50 C45 0.0 . .
C46 C45 C50 C49 0.0 . .
C51 C45 C50 C49 178(2) . .
