#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/90/2019034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019034
loop_
_publ_author_name
'Savchenkov, Anton V.'
'Vologzhanina, Anna V.'
'Serezhkina, Larisa B.'
'Pushkin, Denis V.'
'Serezhkin, Viktor N.'
_publ_section_title
;
 The first uranyl complexes with valerate ions
;
_journal_coeditor_code           FA3320
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              721
_journal_page_last               726
_journal_paper_doi               10.1107/S0108270113014832
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K [U (C5 H9 O2)3 O2]'
_chemical_formula_moiety         'K +, C15 H27 O8 U -'
_chemical_formula_sum            'C15 H27 K O8 U'
_chemical_formula_weight         612.50
_chemical_name_common            'potassium uranyl valerate'
_chemical_name_systematic
;
Potassium dioxidotris(n-valerato-κ²O,O')uranium(VI)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.294(3)
_cell_length_b                   23.405(4)
_cell_length_c                   20.862(3)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.62
_cell_volume                     8444(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37788
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.852
_refine_ls_abs_structure_details 'Flack (1983), with 4677 Friedel pairs'
_refine_ls_abs_structure_Flack   0.061(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                8322
_reflns_number_total             10209
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3320.cif
_cod_data_source_block           II
_cod_database_code               2019034
_cod_database_fobs_code          2019034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.0000 0.10330(3) 0.7500 0.03262(18) Uani d S 1 2 . .
U U2 0.32439(4) 0.0000 1.0000 0.0370(2) Uani d S 1 2 . .
U U3 0.34413(3) -0.08589(3) 0.67491(3) 0.03730(16) Uani d . 1 1 . .
K K1 0.4201(3) 0.0000 0.5000 0.0403(10) Uani d S 1 2 . .
K K2 0.0000 0.29034(19) 0.7500 0.0474(12) Uani d S 1 2 . .
K K3 0.20505(19) 0.01060(15) 0.81415(15) 0.0379(7) Uani d . 1 1 . .
O O1 -0.0331(9) 0.1027(7) 0.8305(6) 0.069(4) Uani d . 1 1 . .
O O2 0.0726(9) 0.1921(7) 0.7716(8) 0.072(4) Uani d U 1 1 . .
O O3 0.1384(8) 0.1109(6) 0.7845(7) 0.060(3) Uani d U 1 1 . .
O O4 0.0563(8) 0.0102(5) 0.7711(9) 0.075(5) Uani d . 1 1 . .
O O5 0.3244(7) 0.0717(5) 1.0172(5) 0.046(3) Uani d . 1 1 . .
O O6 0.4421(6) 0.0165(6) 0.9372(5) 0.052(3) Uani d . 1 1 . .
O O7 0.3337(7) 0.0246(6) 0.8848(5) 0.053(3) Uani d . 1 1 . .
O O8 0.1958(6) 0.0060(7) 0.9489(6) 0.054(3) Uani d . 1 1 . .
O O9 0.2687(7) -0.1247(6) 0.6436(6) 0.053(3) Uani d . 1 1 . .
O O10 0.4212(7) -0.0468(5) 0.7079(6) 0.048(3) Uani d . 1 1 . .
O O11 0.4406(10) -0.1623(6) 0.6445(6) 0.070(4) Uani d . 1 1 . .
O O12 0.4146(6) -0.0952(5) 0.5728(5) 0.042(2) Uani d . 1 1 . .
O O13 0.3180(7) -0.0077(5) 0.5969(6) 0.050(3) Uani d . 1 1 . .
O O14 0.2630(7) -0.0011(6) 0.6940(5) 0.054(3) Uani d . 1 1 . .
O O15 0.2761(7) -0.0914(5) 0.7815(5) 0.044(3) Uani d . 1 1 . .
O O16 0.3585(7) -0.1560(5) 0.7607(5) 0.046(3) Uani d . 1 1 . .
C C1 0.1340(17) 0.1637(14) 0.7807(15) 0.103(9) Uiso d D 1 1 . -1
C C2A 0.170(3) 0.2166(18) 0.809(3) 0.152(12) Uiso d PD 0.50 1 . -1
H H2AA 0.1439 0.2258 0.8498 0.183 Uiso calc PR 0.50 1 . -1
H H2AB 0.1616 0.2490 0.7792 0.183 Uiso calc PR 0.50 1 . -1
C C3A 0.255(3) 0.210(3) 0.821(3) 0.152(12) Uiso d PD 0.50 1 . -1
H H3AA 0.2808 0.2470 0.8156 0.183 Uiso calc PR 0.50 1 . -1
H H3AB 0.2767 0.1832 0.7882 0.183 Uiso calc PR 0.50 1 . -1
C C4A 0.272(5) 0.186(3) 0.887(3) 0.152(12) Uiso d PD 0.50 1 . -1
H H4AA 0.2477 0.1482 0.8909 0.183 Uiso calc PR 0.50 1 . -1
H H4AB 0.3283 0.1818 0.8916 0.183 Uiso calc PR 0.50 1 . -1
C C5A 0.242(6) 0.225(3) 0.939(3) 0.152(12) Uiso d PD 0.50 1 . -1
H H5AA 0.2482 0.2060 0.9802 0.228 Uiso calc PR 0.50 1 . -1
H H5AB 0.1868 0.2326 0.9312 0.228 Uiso calc PR 0.50 1 . -1
H H5AC 0.2707 0.2608 0.9383 0.228 Uiso calc PR 0.50 1 . -1
C C2B 0.207(3) 0.195(3) 0.762(3) 0.152(12) Uiso d PD 0.50 1 A 2
H H2BA 0.2171 0.2009 0.7174 0.228 Uiso d PR 0.50 1 A 2
H H2BC 0.1870 0.2298 0.7804 0.228 Uiso d PR 0.50 1 A 2
C C3B 0.2763(18) 0.173(3) 0.797(3) 0.152(12) Uiso d PD 0.50 1 A 2
H H3BA 0.3212 0.1977 0.7879 0.183 Uiso calc PR 0.50 1 A 2
H H3BB 0.2885 0.1340 0.7813 0.183 Uiso calc PR 0.50 1 A 2
C C4B 0.264(3) 0.170(4) 0.869(3) 0.152(12) Uiso d PD 0.50 1 A 2
H H4BA 0.2134 0.1872 0.8791 0.183 Uiso calc PR 0.50 1 A 2
H H4BB 0.2636 0.1299 0.8824 0.183 Uiso calc PR 0.50 1 A 2
C C5B 0.326(5) 0.202(4) 0.905(3) 0.152(12) Uiso d PD 0.50 1 A 2
H H5BA 0.3193 0.1957 0.9507 0.228 Uiso calc PR 0.50 1 A 2
H H5BB 0.3230 0.2426 0.8950 0.228 Uiso calc PR 0.50 1 A 2
H H5BC 0.3772 0.1873 0.8916 0.228 Uiso calc PR 0.50 1 A 2
C C6 0.000(4) -0.0145(13) 0.7371(17) 0.062(10) Uani d PDU 0.50 1 . -1
C C7 0.010(7) -0.0762(17) 0.755(4) 0.141(14) Uani d PDU 0.50 1 B -1
H H7A 0.0625 -0.0896 0.7536 0.170 Uiso d PR 0.50 1 B -1
H H7B -0.0155 -0.0896 0.7169 0.170 Uiso d PR 0.50 1 B -1
C C8 -0.035(5) -0.093(2) 0.813(3) 0.141(14) Uani d PD 0.50 1 B -1
H H8A -0.0293 -0.1330 0.8052 0.170 Uiso d PR 0.50 1 B -1
H H8B -0.0886 -0.0853 0.8033 0.170 Uiso d PR 0.50 1 B -1
C C9 -0.034(5) -0.097(2) 0.885(2) 0.141(14) Uani d PD 0.50 1 B -1
H H9A -0.0716 -0.0692 0.9029 0.170 Uiso calc PR 0.50 1 B -1
H H9B 0.0180 -0.0857 0.9005 0.170 Uiso calc PR 0.50 1 B -1
C C10 -0.053(5) -0.155(3) 0.910(3) 0.141(14) Uani d PD 0.50 1 B -1
H H10A -0.0545 -0.1546 0.9566 0.170 Uiso calc PR 0.50 1 B -1
H H10B -0.0130 -0.1823 0.8955 0.170 Uiso calc PR 0.50 1 B -1
H H10C -0.1032 -0.1673 0.8930 0.170 Uiso calc PR 0.50 1 B -1
C C11 0.4070(11) 0.0303(11) 0.8873(8) 0.061(6) Uani d . 1 1 . 2
C C12 0.4497(19) 0.0480(13) 0.8273(15) 0.104(5) Uani d . 1 1 . 2
H H12A 0.4132 0.0674 0.7980 0.125 Uiso calc R 1 1 . 2
H H12B 0.4689 0.0133 0.8053 0.125 Uiso calc R 1 1 . 2
C C13 0.5187(19) 0.0882(10) 0.8408(14) 0.104(5) Uani d D 1 1 . 2
H H13A 0.5514 0.0889 0.8019 0.125 Uiso calc R 1 1 . 2
H H13B 0.5499 0.0707 0.8754 0.125 Uiso calc R 1 1 . 2
C C14 0.5028(16) 0.1494(10) 0.8598(14) 0.104(5) Uani d D 1 1 . 2
H H14A 0.4727 0.1684 0.8255 0.125 Uiso calc R 1 1 . 2
H H14B 0.4715 0.1501 0.8995 0.125 Uiso calc R 1 1 . 2
C C15 0.5772(16) 0.1816(13) 0.8707(15) 0.104(5) Uani d D 1 1 . 2
H H15A 0.5657 0.2221 0.8782 0.125 Uiso calc R 1 1 . 2
H H15B 0.6103 0.1779 0.8328 0.125 Uiso calc R 1 1 . 2
H H15C 0.6039 0.1658 0.9081 0.125 Uiso calc R 1 1 . 2
C C16 0.1622(10) 0.0000 1.0000 0.048(5) Uani d SD 1 2 . 2
C C17 0.0757(10) 0.0000 1.0000 0.069(5) Uani d SD 1 2 . 2
H H17A 0.0598 -0.0350 0.9895 0.082 Uiso d PR 0.50 1 . 2
H H17B 0.0598 0.0264 0.9632 0.082 Uiso d PR 0.50 1 . 2
C C18 0.0330(16) 0.0213(19) 1.057(3) 0.069(5) Uani d PD 0.50 1 . 2
H H18A 0.0539 0.0573 1.0700 0.082 Uiso d PR 0.50 1 . 2
H H18B 0.0429 -0.0054 1.0906 0.082 Uiso d PR 0.50 1 . 2
C C19 -0.0542(16) 0.0226(18) 1.053(2) 0.069(5) Uani d PD 0.50 1 . 2
H H19A -0.0692 0.0431 1.0136 0.082 Uiso calc PR 0.50 1 . 2
H H19B -0.0729 -0.0172 1.0490 0.082 Uiso calc PR 0.50 1 . 2
C C20 -0.096(2) 0.0498(17) 1.108(2) 0.069(5) Uani d PD 0.50 1 . 2
H H20A -0.1510 0.0519 1.0990 0.082 Uiso calc PR 0.50 1 . 2
H H20B -0.0753 0.0884 1.1153 0.082 Uiso calc PR 0.50 1 . 2
H H20C -0.0874 0.0269 1.1472 0.082 Uiso calc PR 0.50 1 . 2
C C21 0.4524(12) -0.1406(10) 0.5877(10) 0.066(6) Uani d D 1 1 . 3
C C22 0.5108(19) -0.1678(11) 0.5443(15) 0.122(6) Uani d DU 1 1 . 3
H H22A 0.5630 -0.1540 0.5563 0.146 Uiso calc R 1 1 . 3
H H22B 0.5006 -0.1554 0.4997 0.146 Uiso calc R 1 1 . 3
C C23 0.510(2) -0.2323(12) 0.5468(18) 0.122(6) Uani d D 1 1 . 3
H H23A 0.5313 -0.2441 0.5889 0.146 Uiso calc R 1 1 . 3
H H23B 0.5463 -0.2465 0.5137 0.146 Uiso calc R 1 1 . 3
C C24 0.4340(19) -0.2626(15) 0.5376(18) 0.122(6) Uani d D 1 1 . 3
H H24A 0.4077 -0.2500 0.4979 0.146 Uiso calc R 1 1 . 3
H H24B 0.3991 -0.2567 0.5746 0.146 Uiso calc R 1 1 . 3
C C25 0.460(2) -0.3233(15) 0.5330(16) 0.122(6) Uani d . 1 1 . 3
H H25A 0.4149 -0.3481 0.5262 0.146 Uiso calc R 1 1 . 3
H H25B 0.4860 -0.3343 0.5728 0.146 Uiso calc R 1 1 . 3
H H25C 0.4957 -0.3275 0.4969 0.146 Uiso calc R 1 1 . 3
C C26 0.2732(13) 0.0181(8) 0.6360(10) 0.061(6) Uani d . 1 1 . 3
C C27 0.231(3) 0.0714(13) 0.6171(16) 0.137(7) Uani d . 1 1 . 3
H H27A 0.1756 0.0661 0.6286 0.164 Uiso calc R 1 1 . 3
H H27B 0.2507 0.1032 0.6436 0.164 Uiso calc R 1 1 . 3
C C28 0.234(3) 0.0898(9) 0.5486(14) 0.137(7) Uani d D 1 1 . 3
H H28A 0.2126 0.0584 0.5221 0.164 Uiso calc R 1 1 . 3
H H28B 0.2889 0.0943 0.5367 0.164 Uiso calc R 1 1 . 3
C C29 0.192(2) 0.1441(10) 0.5305(13) 0.137(7) Uani d D 1 1 . 3
H H29A 0.2049 0.1540 0.4856 0.164 Uiso calc R 1 1 . 3
H H29B 0.1357 0.1375 0.5330 0.164 Uiso calc R 1 1 . 3
C C30 0.213(3) 0.1931(8) 0.5730(15) 0.137(7) Uani d D 1 1 . 3
H H30A 0.1797 0.2258 0.5633 0.164 Uiso calc R 1 1 . 3
H H30B 0.2672 0.2037 0.5657 0.164 Uiso calc R 1 1 . 3
H H30C 0.2061 0.1820 0.6179 0.164 Uiso calc R 1 1 . 3
C C31 0.3111(11) -0.1346(6) 0.7976(8) 0.041(4) Uani d . 1 1 . 3
C C32 0.2879(17) -0.1604(15) 0.8567(15) 0.102(5) Uani d . 1 1 . 3
H H32A 0.3194 -0.1430 0.8912 0.122 Uiso calc R 1 1 . 3
H H32B 0.3024 -0.2013 0.8546 0.122 Uiso calc R 1 1 . 3
C C33 0.2067(16) -0.1577(13) 0.8771(13) 0.102(5) Uani d D 1 1 . 3
H H33A 0.1900 -0.1173 0.8804 0.122 Uiso calc R 1 1 . 3
H H33B 0.2008 -0.1757 0.9198 0.122 Uiso calc R 1 1 . 3
C C34 0.1576(13) -0.1884(12) 0.8291(12) 0.102(5) Uani d D 1 1 . 3
H H34A 0.1546 -0.2300 0.8372 0.122 Uiso calc R 1 1 . 3
H H34B 0.1741 -0.1812 0.7843 0.122 Uiso calc R 1 1 . 3
C C35 0.0841(15) -0.1576(13) 0.8462(14) 0.102(5) Uani d D 1 1 . 3
H H35A 0.0419 -0.1715 0.8190 0.122 Uiso calc R 1 1 . 3
H H35B 0.0910 -0.1165 0.8395 0.122 Uiso calc R 1 1 . 3
H H35C 0.0715 -0.1648 0.8913 0.122 Uiso calc R 1 1 . 3
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'
K K 0.2009 0.2494 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O1 . 3_556 179.1(10) no
O1 U1 O4 . 3_556 92.0(7) no
O1 U1 O4 3_556 3_556 87.1(7) no
O1 U1 O4 . . 87.1(7) no
O1 U1 O4 3_556 . 92.0(7) no
O4 U1 O4 3_556 . 52.3(6) no
O1 U1 O2 . . 89.9(6) no
O1 U1 O2 3_556 . 90.9(6) no
O4 U1 O2 3_556 . 173.1(5) no
O4 U1 O2 . . 121.2(5) no
O1 U1 O2 . 3_556 90.9(6) no
O1 U1 O2 3_556 3_556 89.9(6) no
O4 U1 O2 3_556 3_556 121.2(5) no
O4 U1 O2 . 3_556 173.1(5) no
O2 U1 O2 . 3_556 65.4(8) no
O1 U1 O3 . . 92.1(6) no
O1 U1 O3 3_556 . 87.9(6) no
O4 U1 O3 3_556 . 120.0(4) no
O4 U1 O3 . . 68.2(4) no
O2 U1 O3 . . 53.3(5) no
O2 U1 O3 3_556 . 118.6(5) no
O1 U1 O3 . 3_556 87.9(6) no
O1 U1 O3 3_556 3_556 92.1(6) no
O4 U1 O3 3_556 3_556 68.2(4) no
O4 U1 O3 . 3_556 120.0(4) no
O2 U1 O3 . 3_556 118.6(5) no
O2 U1 O3 3_556 3_556 53.3(5) no
O3 U1 O3 . 3_556 171.8(6) no
O1 U1 C6 . . 94.8(9) no
O1 U1 C6 3_556 . 84.3(9) no
O4 U1 C6 3_556 . 24.3(13) no
O4 U1 C6 . . 28.9(12) no
O2 U1 C6 . . 148.8(13) no
O2 U1 C6 3_556 . 145.1(13) no
O3 U1 C6 . . 95.7(13) no
O3 U1 C6 3_556 . 92.4(13) no
O1 U1 C6 . 3_556 84.3(9) no
O1 U1 C6 3_556 3_556 94.8(9) no
O4 U1 C6 3_556 3_556 28.9(12) no
O4 U1 C6 . 3_556 24.3(13) no
O2 U1 C6 . 3_556 145.1(13) no
O2 U1 C6 3_556 3_556 148.8(13) no
O3 U1 C6 . 3_556 92.4(13) no
O3 U1 C6 3_556 3_556 95.7(13) no
C6 U1 C6 . 3_556 11.1(15) no
O1 U1 C1 . . 93.2(8) no
O1 U1 C1 3_556 . 87.3(9) no
O4 U1 C1 3_556 . 146.1(8) no
O4 U1 C1 . . 94.6(8) no
O2 U1 C1 . . 27.0(7) no
O2 U1 C1 3_556 . 92.2(9) no
O3 U1 C1 . . 26.4(7) no
O3 U1 C1 3_556 . 145.5(8) no
C6 U1 C1 . . 121.8(15) no
C6 U1 C1 3_556 . 118.8(14) no
O1 U1 C1 . 3_556 87.3(9) no
O1 U1 C1 3_556 3_556 93.2(8) no
O4 U1 C1 3_556 3_556 94.6(8) no
O4 U1 C1 . 3_556 146.1(8) no
O2 U1 C1 . 3_556 92.2(9) no
O2 U1 C1 3_556 3_556 27.0(7) no
O3 U1 C1 . 3_556 145.5(8) no
O3 U1 C1 3_556 3_556 26.4(7) no
C6 U1 C1 . 3_556 118.8(14) no
C6 U1 C1 3_556 3_556 121.8(15) no
C1 U1 C1 . 3_556 119.1(14) no
O5 U2 O5 . 4_557 180.0(8) no
O5 U2 O6 . 4_557 92.4(5) no
O5 U2 O6 4_557 4_557 87.6(5) no
O5 U2 O6 . . 87.6(5) no
O5 U2 O6 4_557 . 92.4(5) no
O6 U2 O6 4_557 . 67.7(5) no
O5 U2 O8 . . 92.0(5) no
O5 U2 O8 4_557 . 88.0(5) no
O6 U2 O8 4_557 . 170.9(4) no
O6 U2 O8 . . 120.5(4) no
O5 U2 O8 . 4_557 88.0(5) no
O5 U2 O8 4_557 4_557 92.0(5) no
O6 U2 O8 4_557 4_557 120.5(4) no
O6 U2 O8 . 4_557 170.9(4) no
O8 U2 O8 . 4_557 51.6(5) no
O5 U2 O7 . . 88.6(5) no
O5 U2 O7 4_557 . 91.4(5) no
O6 U2 O7 4_557 . 120.1(4) no
O6 U2 O7 . . 52.5(4) no
O8 U2 O7 . . 68.0(4) no
O8 U2 O7 4_557 . 119.4(4) no
O5 U2 O7 . 4_557 91.4(5) no
O5 U2 O7 4_557 4_557 88.6(5) no
O6 U2 O7 4_557 4_557 52.5(4) no
O6 U2 O7 . 4_557 120.1(4) no
O8 U2 O7 . 4_557 119.4(4) no
O8 U2 O7 4_557 4_557 68.0(4) no
O7 U2 O7 . 4_557 172.6(6) no
O5 U2 C16 . . 90.0(4) no
O5 U2 C16 4_557 . 90.0(4) no
O6 U2 C16 4_557 . 146.2(2) no
O6 U2 C16 . . 146.2(2) no
O8 U2 C16 . . 25.8(3) no
O8 U2 C16 4_557 . 25.8(3) no
O7 U2 C16 . . 93.7(3) no
O7 U2 C16 4_557 . 93.7(3) no
O5 U2 C11 . 4_557 94.1(6) no
O5 U2 C11 4_557 4_557 85.9(6) no
O6 U2 C11 4_557 4_557 26.0(5) no
O6 U2 C11 . 4_557 93.7(5) no
O8 U2 C11 . 4_557 145.5(5) no
O8 U2 C11 4_557 4_557 94.6(5) no
O7 U2 C11 . 4_557 146.0(5) no
O7 U2 C11 4_557 4_557 26.6(5) no
C16 U2 C11 . 4_557 120.2(4) no
O5 U2 C11 . . 85.9(6) no
O5 U2 C11 4_557 . 94.1(6) no
O6 U2 C11 4_557 . 93.7(5) no
O6 U2 C11 . . 26.0(5) no
O8 U2 C11 . . 94.6(5) no
O8 U2 C11 4_557 . 145.5(5) no
O7 U2 C11 . . 26.6(5) no
O7 U2 C11 4_557 . 146.0(5) no
C16 U2 C11 . . 120.2(4) no
C11 U2 C11 4_557 . 119.6(8) no
O5 U2 K3 . . 97.4(4) no
O5 U2 K3 4_557 . 82.6(4) no
O6 U2 K3 4_557 . 150.4(2) no
O6 U2 K3 . . 84.8(2) no
O8 U2 K3 . . 36.3(3) no
O8 U2 K3 4_557 . 87.8(3) no
O7 U2 K3 . . 33.1(3) no
O7 U2 K3 4_557 . 154.0(3) no
C16 U2 K3 . . 62.02(4) no
C11 U2 K3 4_557 . 168.3(5) no
C11 U2 K3 . . 59.5(4) no
O9 U3 O10 . . 179.2(6) no
O9 U3 O16 . . 90.0(5) no
O10 U3 O16 . . 89.2(5) no
O9 U3 O14 . . 93.2(6) no
O10 U3 O14 . . 87.1(5) no
O16 U3 O14 . . 118.8(4) no
O9 U3 O12 . . 90.0(5) no
O10 U3 O12 . . 90.5(5) no
O16 U3 O12 . . 121.6(4) no
O14 U3 O12 . . 119.5(4) no
O9 U3 O13 . . 90.2(6) no
O10 U3 O13 . . 90.6(5) no
O16 U3 O13 . . 172.6(4) no
O14 U3 O13 . . 53.9(4) no
O12 U3 O13 . . 65.8(4) no
O9 U3 O15 . . 87.4(5) no
O10 U3 O15 . . 92.0(5) no
O16 U3 O15 . . 50.7(4) no
O14 U3 O15 . . 68.4(4) no
O12 U3 O15 . . 171.8(4) no
O13 U3 O15 . . 122.0(4) no
O9 U3 O11 . . 91.8(6) no
O10 U3 O11 . . 88.0(6) no
O16 U3 O11 . . 68.9(4) no
O14 U3 O11 . . 170.8(5) no
O12 U3 O11 . . 52.7(4) no
O13 U3 O11 . . 118.4(4) no
O15 U3 O11 . . 119.6(4) no
O9 U3 C26 . . 91.0(7) no
O10 U3 C26 . . 89.6(7) no
O16 U3 C26 . . 146.0(5) no
O14 U3 C26 . . 27.2(4) no
O12 U3 C26 . . 92.4(5) no
O13 U3 C26 . . 26.6(5) no
O15 U3 C26 . . 95.4(5) no
O11 U3 C26 . . 145.0(5) no
O9 U3 C31 . . 88.7(5) no
O10 U3 C31 . . 90.5(5) no
O16 U3 C31 . . 25.3(4) no
O14 U3 C31 . . 93.6(4) no
O12 U3 C31 . . 146.9(4) no
O13 U3 C31 . . 147.3(4) no
O15 U3 C31 . . 25.4(4) no
O11 U3 C31 . . 94.2(5) no
C26 U3 C31 . . 120.7(5) no
O9 U3 C21 . . 91.0(6) no
O10 U3 C21 . . 89.2(6) no
O16 U3 C21 . . 95.5(6) no
O14 U3 C21 . . 145.4(5) no
O12 U3 C21 . . 26.1(5) no
O13 U3 C21 . . 91.8(5) no
O15 U3 C21 . . 146.2(5) no
O11 U3 C21 . . 26.6(6) no
C26 U3 C21 . . 118.4(6) no
C31 U3 C21 . . 120.8(6) no
O9 U3 K2 . 5_545 105.1(5) no
O10 U3 K2 . 5_545 74.3(4) no
O16 U3 K2 . 5_545 37.6(3) no
O14 U3 K2 . 5_545 148.2(3) no
O12 U3 K2 . 5_545 86.8(3) no
O13 U3 K2 . 5_545 148.8(3) no
O15 U3 K2 . 5_545 86.3(3) no
O11 U3 K2 . 5_545 36.1(3) no
C26 U3 K2 . 5_545 163.9(5) no
C31 U3 K2 . 5_545 61.7(4) no
C21 U3 K2 . 5_545 61.5(4) no
O13 K1 O13 4_556 . 98.0(6) no
O13 K1 O12 4_556 . 117.1(3) no
O13 K1 O12 . . 59.9(3) no
O13 K1 O12 4_556 4_556 59.9(3) no
O13 K1 O12 . 4_556 117.1(3) no
O12 K1 O12 . 4_556 176.0(5) no
O13 K1 O6 4_556 3_656 156.7(4) no
O13 K1 O6 . 3_656 102.7(4) no
O12 K1 O6 . 3_656 83.0(4) no
O12 K1 O6 4_556 3_656 100.5(4) no
O13 K1 O6 4_556 2_654 102.7(4) no
O13 K1 O6 . 2_654 156.7(4) no
O12 K1 O6 . 2_654 100.5(4) no
O12 K1 O6 4_556 2_654 83.0(4) no
O6 K1 O6 3_656 2_654 59.6(4) no
O13 K1 U3 4_556 . 117.5(3) no
O13 K1 U3 . . 31.1(2) no
O12 K1 U3 . . 30.6(2) no
O12 K1 U3 4_556 . 147.1(2) no
O6 K1 U3 3_656 . 85.8(2) no
O6 K1 U3 2_654 . 126.5(3) no
O13 K1 U3 4_556 4_556 31.1(2) no
O13 K1 U3 . 4_556 117.5(3) no
O12 K1 U3 . 4_556 147.1(2) no
O12 K1 U3 4_556 4_556 30.6(2) no
O6 K1 U3 3_656 4_556 126.5(3) no
O6 K1 U3 2_654 4_556 85.8(2) no
U3 K1 U3 . 4_556 145.01(12) no
O13 K1 U2 4_556 2_654 131.0(3) no
O13 K1 U2 . 2_654 131.0(3) no
O12 K1 U2 . 2_654 92.0(3) no
O12 K1 U2 4_556 2_654 92.0(3) no
O6 K1 U2 3_656 2_654 29.8(2) no
O6 K1 U2 2_654 2_654 29.8(2) no
U3 K1 U2 . 2_654 107.49(6) no
U3 K1 U2 4_556 2_654 107.49(6) no
O2 K2 O2 3_556 . 60.3(7) no
O2 K2 O11 3_556 7_556 132.9(4) no
O2 K2 O11 . 7_556 92.2(5) no
O2 K2 O11 3_556 5_455 92.2(5) no
O2 K2 O11 . 5_455 132.9(4) no
O11 K2 O11 7_556 5_455 130.9(6) no
O2 K2 O16 3_556 7_556 143.0(4) no
O2 K2 O16 . 7_556 89.3(4) no
O11 K2 O16 7_556 7_556 62.4(4) no
O11 K2 O16 5_455 7_556 94.9(5) no
O2 K2 O16 3_556 5_455 89.3(4) no
O2 K2 O16 . 5_455 143.0(4) no
O11 K2 O16 7_556 5_455 94.9(5) no
O11 K2 O16 5_455 5_455 62.4(4) no
O16 K2 O16 7_556 5_455 125.9(5) no
O2 K2 U3 3_556 7_556 161.9(3) no
O2 K2 U3 . 7_556 103.1(3) no
O11 K2 U3 7_556 7_556 33.9(3) no
O11 K2 U3 5_455 7_556 105.3(4) no
O16 K2 U3 7_556 7_556 32.7(2) no
O16 K2 U3 5_455 7_556 102.8(3) no
O2 K2 U3 3_556 5_455 103.1(3) no
O2 K2 U3 . 5_455 161.9(3) no
O11 K2 U3 7_556 5_455 105.3(4) no
O11 K2 U3 5_455 5_455 33.9(3) no
O16 K2 U3 7_556 5_455 102.8(3) no
O16 K2 U3 5_455 5_455 32.7(2) no
U3 K2 U3 7_556 5_455 94.21(9) no
O2 K2 U1 3_556 . 30.1(3) no
O2 K2 U1 . . 30.1(3) no
O11 K2 U1 7_556 . 114.5(3) no
O11 K2 U1 5_455 . 114.5(3) no
O16 K2 U1 7_556 . 117.1(3) no
O16 K2 U1 5_455 . 117.1(3) no
U3 K2 U1 7_556 . 132.90(4) no
U3 K2 U1 5_455 . 132.90(4) no
O3 K3 O7 . . 112.0(4) no
O3 K3 O14 . . 92.0(4) no
O7 K3 O14 . . 102.3(4) no
O3 K3 O4 . . 61.4(4) no
O7 K3 O4 . . 164.2(5) no
O14 K3 O4 . . 92.5(5) no
O3 K3 O15 . . 152.4(4) no
O7 K3 O15 . . 82.7(4) no
O14 K3 O15 . . 61.4(3) no
O4 K3 O15 . . 109.6(4) no
O3 K3 O8 . . 103.8(4) no
O7 K3 O8 . . 60.3(3) no
O14 K3 O8 . . 159.8(3) no
O4 K3 O8 . . 106.0(5) no
O15 K3 O8 . . 103.7(4) no
O3 K3 U1 . . 31.5(3) no
O7 K3 U1 . . 141.2(3) no
O14 K3 U1 . . 93.9(2) no
O4 K3 U1 . . 30.0(3) no
O15 K3 U1 . . 135.5(3) no
O8 K3 U1 . . 106.2(2) no
O3 K3 U3 . . 122.1(3) no
O7 K3 U3 . . 88.4(3) no
O14 K3 U3 . . 30.2(2) no
O4 K3 U3 . . 107.3(4) no
O15 K3 U3 . . 32.0(2) no
O8 K3 U3 . . 132.1(3) no
U1 K3 U3 . . 119.80(7) no
O3 K3 U2 . . 117.0(3) no
O7 K3 U2 . . 30.2(2) no
O14 K3 U2 . . 129.4(3) no
O4 K3 U2 . . 137.1(4) no
O15 K3 U2 . . 87.7(2) no
O8 K3 U2 . . 31.3(2) no
U1 K3 U2 . . 132.77(8) no
U3 K3 U2 . . 107.26(7) no
C1 O2 U1 . . 90.6(16) no
C1 O2 K2 . . 151.1(18) no
U1 O2 K2 . . 117.2(6) no
C1 O3 U1 . . 89.7(16) no
C1 O3 K3 . . 155.6(17) no
U1 O3 K3 . . 114.4(5) no
C6 O4 U1 3_556 . 95(2) no
C6 O4 U1 . . 89.9(18) no
C6 O4 K3 3_556 . 149(2) no
C6 O4 K3 . . 150(2) no
U1 O4 K3 . . 115.9(5) no
C11 O6 U2 . . 94.8(10) no
C11 O6 K1 . 2_655 148.9(11) no
U2 O6 K1 . 2_655 116.3(4) no
C11 O7 U2 . . 92.9(10) no
C11 O7 K3 . . 149.0(10) no
U2 O7 K3 . . 116.8(5) no
C16 O8 U2 . . 92.6(9) no
C16 O8 K3 . . 154.3(11) no
U2 O8 K3 . . 112.5(4) no
C21 O11 U3 . . 93.2(10) no
C21 O11 K2 . 5_545 148.1(14) no
U3 O11 K2 . 5_545 110.0(5) no
C21 O12 U3 . . 96.6(12) no
C21 O12 K1 . . 143.2(13) no
U3 O12 K1 . . 115.5(4) no
C26 O13 U3 . . 92.3(10) no
C26 O13 K1 . . 147.8(11) no
U3 O13 K1 . . 114.9(4) no
C26 O14 U3 . . 93.0(10) no
C26 O14 K3 . . 150.7(11) no
U3 O14 K3 . . 116.2(4) no
C31 O15 U3 . . 93.0(10) no
C31 O15 K3 . . 149.7(10) no
U3 O15 K3 . . 112.4(4) no
C31 O16 U3 . . 96.7(9) no
C31 O16 K2 . 5_545 145.7(10) no
U3 O16 K2 . 5_545 109.7(4) no
O3 C1 O2 . . 126(3) no
O3 C1 C2A . . 140(3) no
O2 C1 C2A . . 88(3) no
O3 C1 U1 . . 63.9(14) no
O2 C1 U1 . . 62.3(14) no
C2A C1 U1 . . 148(3) no
C1 C2A C3A . . 112.2(11) no
C1 C2A H2AA . . 108.8 no
C3A C2A H2AA . . 109.1 no
C1 C2A H2AB . . 109.6 no
C3A C2A H2AB . . 109.1 no
H2AA C2A H2AB . . 107.9 no
C1 C2A H2BC . . 101.4 no
C3A C2A H2BC . . 77.5 no
H2AA C2A H2BC . . 142.9 no
C2A C3A C4A . . 112.2(11) no
C2A C3A H3AA . . 109.1 no
C4A C3A H3AA . . 109.4 no
C2A C3A H3AB . . 109.1 no
C4A C3A H3AB . . 109.0 no
H3AA C3A H3AB . . 107.9 no
C5A C4A C3A . . 112.3(11) no
C5A C4A H4AA . . 109.4 no
C3A C4A H4AA . . 109.4 no
C5A C4A H4AB . . 108.8 no
C3A C4A H4AB . . 109.0 no
H4AA C4A H4AB . . 109.0 no
C4A C5A H5AA . . 109.5 no
C4A C5A H5AB . . 109.1 no
H5AA C5A H5AB . . 109.5 no
C4A C5A H5AC . . 109.8 no
H5AA C5A H5AC . . 109.5 no
H5AB C5A H5AC . . 109.5 no
C3B C2B H2BA . . 112.0 no
C3B C2B H2BC . . 112.8 no
H2BA C2B H2BC . . 109.5 no
C2B C3B C4B . . 112.6(11) no
C2B C3B H3BA . . 110.0 no
C4B C3B H3BA . . 108.7 no
C2B C3B H3BB . . 109.2 no
C4B C3B H3BB . . 108.0 no
H3BA C3B H3BB . . 107.8 no
C5B C4B C3B . . 112.2(11) no
C5B C4B H4BA . . 109.5 no
C3B C4B H4BA . . 108.0 no
C5B C4B H4BB . . 109.2 no
C3B C4B H4BB . . 108.7 no
H4BA C4B H4BB . . 109.0 no
C4B C5B H5BA . . 109.1 no
C4B C5B H5BB . . 109.5 no
H5BA C5B H5BB . . 111.0 no
C4B C5B H5BC . . 109.8 no
H5BA C5B H5BC . . 109.5 no
H5BB C5B H5BC . . 109.5 no
O4 C6 O4 3_556 . 119(3) no
O4 C6 C7 3_556 . 128(6) no
O4 C6 C7 . . 102(6) no
O4 C6 U1 3_556 . 60.8(15) no
O4 C6 U1 . . 61.2(13) no
C7 C6 U1 . . 159(5) no
C6 C7 C8 . . 112.9(11) no
C6 C7 H7A . . 114.6 no
C8 C7 H7A . . 115.7 no
C6 C7 H7B . . 93.2 no
C8 C7 H7B . . 110.1 no
H7A C7 H7B . . 107.8 no
C9 C8 C7 . . 145(9) no
C9 C8 H8A . . 96.6 no
C7 C8 H8A . . 93.0 no
C9 C8 H8B . . 103.0 no
C7 C8 H8B . . 106.1 no
H8A C8 H8B . . 104.4 no
C8 C9 C10 . . 113.2(11) no
C8 C9 H9A . . 108.0 no
C10 C9 H9A . . 108.1 no
C8 C9 H9B . . 109.9 no
C10 C9 H9B . . 109.7 no
H9A C9 H9B . . 107.7 no
C9 C10 H10A . . 109.6 no
C9 C10 H10B . . 108.6 no
H10A C10 H10B . . 109.5 no
C9 C10 H10C . . 110.3 no
H10A C10 H10C . . 109.5 no
H10B C10 H10C . . 109.5 no
O6 C11 O7 . . 119.3(16) no
O6 C11 C12 . . 122(2) no
O7 C11 C12 . . 119(2) no
O6 C11 U2 . . 59.3(9) no
O7 C11 U2 . . 60.5(8) no
C12 C11 U2 . . 178.4(18) no
C11 C12 C13 . . 113(3) no
C11 C12 H12A . . 109.0 no
C13 C12 H12A . . 109.2 no
C11 C12 H12B . . 109.0 no
C13 C12 H12B . . 108.7 no
H12A C12 H12B . . 107.7 no
C12 C13 C14 . . 119(2) no
C12 C13 H13A . . 107.5 no
C14 C13 H13A . . 107.7 no
C12 C13 H13B . . 107.8 no
C14 C13 H13B . . 107.2 no
H13A C13 H13B . . 107.0 no
C15 C14 C13 . . 111(2) no
C15 C14 H14A . . 109.6 no
C13 C14 H14A . . 109.2 no
C15 C14 H14B . . 109.3 no
C13 C14 H14B . . 109.7 no
H14A C14 H14B . . 108.1 no
C14 C15 H15A . . 109.6 no
C14 C15 H15B . . 109.2 no
H15A C15 H15B . . 109.5 no
C14 C15 H15C . . 109.6 no
H15A C15 H15C . . 109.5 no
H15B C15 H15C . . 109.5 no
O8 C16 O8 4_557 . 123.2(18) no
O8 C16 C17 4_557 . 118.4(9) no
O8 C16 C17 . . 118.4(9) no
O8 C16 U2 4_557 . 61.6(9) no
O8 C16 U2 . . 61.6(9) no
C17 C16 U2 . . 180.000(3) no
C18 C17 C18 . 4_557 120(3) no
C18 C17 C16 . . 120.0(15) no
C18 C17 C16 4_557 . 120.0(15) no
C18 C17 H17A . . 110.5 no
C18 C17 H17A 4_557 . 48.7 no
C16 C17 H17A . . 108.0 no
C18 C17 H17B . . 105.1 no
C18 C17 H17B 4_557 . 58.0 no
C16 C17 H17B . . 105.7 no
H17A C17 H17B . . 106.8 no
C17 C18 C19 . . 118(4) no
C17 C18 H18A . . 109.9 no
C19 C18 H18A . . 111.8 no
C17 C18 H18B . . 106.4 no
C19 C18 H18B . . 103.0 no
C20 C19 C18 . . 117(3) no
C20 C19 H19A . . 108.1 no
C18 C19 H19A . . 108.1 no
C20 C19 H19B . . 108.1 no
C18 C19 H19B . . 108.3 no
H19A C19 H19B . . 107.3 no
C19 C20 H20A . . 109.6 no
C19 C20 H20B . . 109.4 no
H20A C20 H20B . . 109.5 no
C19 C20 H20C . . 109.4 no
H20A C20 H20C . . 109.5 no
H20B C20 H20C . . 108.0 no
O11 C21 O12 . . 117.5(16) no
O11 C21 C22 . . 119(2) no
O12 C21 C22 . . 123(2) no
O11 C21 U3 . . 60.1(9) no
O12 C21 U3 . . 57.3(9) no
C22 C21 U3 . . 177.7(19) no
C21 C22 C23 . . 113(3) no
C21 C22 H22A . . 108.7 no
C23 C22 H22A . . 108.9 no
C21 C22 H22B . . 109.0 no
C23 C22 H22B . . 108.9 no
H22A C22 H22B . . 107.7 no
C22 C23 C24 . . 118(3) no
C22 C23 H23A . . 107.7 no
C24 C23 H23A . . 108.1 no
C22 C23 H23B . . 107.7 no
C24 C23 H23B . . 107.6 no
H23A C23 H23B . . 107.1 no
C23 C24 C25 . . 101(3) no
C23 C24 H24A . . 111.9 no
C25 C24 H24A . . 111.6 no
C23 C24 H24B . . 111.3 no
C25 C24 H24B . . 111.5 no
H24A C24 H24B . . 109.3 no
C24 C25 H25A . . 109.4 no
C24 C25 H25B . . 109.6 no
H25A C25 H25B . . 109.5 no
C24 C25 H25C . . 109.4 no
H25A C25 H25C . . 109.5 no
H25B C25 H25C . . 109.5 no
O13 C26 O14 . . 120.7(16) no
O13 C26 C27 . . 122(2) no
O14 C26 C27 . . 117.8(19) no
O13 C26 U3 . . 61.0(8) no
O14 C26 U3 . . 59.8(9) no
C27 C26 U3 . . 176(2) no
C28 C27 C26 . . 118(3) no
C28 C27 H27A . . 108.0 no
C26 C27 H27A . . 108.0 no
C28 C27 H27B . . 107.5 no
C26 C27 H27B . . 107.5 no
H27A C27 H27B . . 107.2 no
C27 C28 C29 . . 118(3) no
C27 C28 H28A . . 107.6 no
C29 C28 H28A . . 108.1 no
C27 C28 H28B . . 108.1 no
C29 C28 H28B . . 107.8 no
H28A C28 H28B . . 107.2 no
C30 C29 C28 . . 112.5(10) no
C30 C29 H29A . . 109.5 no
C28 C29 H29A . . 109.1 no
C30 C29 H29B . . 108.9 no
C28 C29 H29B . . 108.9 no
H29A C29 H29B . . 107.8 no
C29 C30 H30A . . 109.3 no
C29 C30 H30B . . 109.2 no
H30A C30 H30B . . 109.5 no
C29 C30 H30C . . 109.9 no
H30A C30 H30C . . 109.5 no
H30B C30 H30C . . 109.5 no
O15 C31 O16 . . 119.6(15) no
O15 C31 C32 . . 116(2) no
O16 C31 C32 . . 123.7(18) no
O15 C31 U3 . . 61.6(8) no
O16 C31 U3 . . 57.9(8) no
C32 C31 U3 . . 174.8(17) no
C31 C32 C33 . . 120(2) no
C31 C32 H32A . . 107.5 no
C33 C32 H32A . . 107.6 no
C31 C32 H32B . . 107.3 no
C33 C32 H32B . . 107.0 no
H32A C32 H32B . . 106.9 no
C32 C33 C34 . . 109(3) no
C32 C33 H33A . . 109.4 no
C34 C33 H33A . . 109.7 no
C32 C33 H33B . . 109.9 no
C34 C33 H33B . . 110.4 no
H33A C33 H33B . . 108.3 no
C33 C34 C35 . . 95(2) no
C33 C34 H34A . . 112.1 no
C35 C34 H34A . . 113.4 no
C33 C34 H34B . . 113.1 no
C35 C34 H34B . . 112.3 no
H34A C34 H34B . . 110.0 no
C34 C35 H35A . . 108.8 no
C34 C35 H35B . . 110.3 no
H35A C35 H35B . . 109.5 no
C34 C35 H35C . . 109.3 no
H35A C35 H35C . . 109.5 no
H35B C35 H35C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.775(12) no
U1 O1 3_556 1.775(12) no
U1 O4 3_556 2.426(12) no
U1 O4 . 2.426(12) no
U1 O2 . 2.470(15) no
U1 O2 3_556 2.470(15) no
U1 O3 . 2.505(13) no
U1 O3 3_556 2.505(13) no
U2 O5 . 1.716(11) no
U2 O5 4_557 1.716(11) no
U2 O6 4_557 2.451(10) no
U2 O6 . 2.451(10) no
U2 O8 . 2.470(10) no
U2 O8 4_557 2.470(10) no
U2 O7 . 2.476(10) no
U2 O7 4_557 2.476(10) no
U3 O9 . 1.719(12) no
U3 O10 . 1.757(12) no
U3 O16 . 2.441(11) no
U3 O14 . 2.462(12) no
U3 O12 . 2.464(11) no
U3 O13 . 2.491(10) no
U3 O15 . 2.520(10) no
U3 O11 . 2.526(13) no
K1 O13 4_556 2.690(11) no
K1 O13 . 2.690(11) no
K1 O12 . 2.698(11) no
K1 O12 4_556 2.698(11) no
K1 O6 3_656 2.747(11) no
K1 O6 2_654 2.747(11) no
K2 O2 3_556 2.657(17) no
K2 O2 . 2.657(16) no
K2 O11 7_556 2.670(13) no
K2 O11 5_455 2.670(13) no
K2 O16 7_556 2.759(13) no
K2 O16 5_455 2.759(13) no
K3 O3 . 2.688(14) no
K3 O7 . 2.688(12) no
K3 O14 . 2.713(11) no
K3 O4 . 2.724(13) no
K3 O15 . 2.769(12) no
K3 O8 . 2.817(12) no
O2 C1 . 1.27(3) no
O3 C1 . 1.24(3) no
O4 C6 3_556 1.14(6) no
O4 C6 . 1.34(5) no
O6 C11 . 1.25(2) no
O6 K1 2_655 2.747(11) no
O7 C11 . 1.28(2) no
O8 C16 . 1.223(15) no
O11 C21 . 1.31(3) no
O11 K2 5_545 2.670(13) no
O12 C21 . 1.29(2) no
O13 C26 . 1.28(2) no
O14 C26 . 1.30(2) no
O15 C31 . 1.227(19) no
O16 C31 . 1.23(2) no
O16 K2 5_545 2.759(12) no
C1 C2A . 1.504(10) no
C2A C3A . 1.501(10) no
C2A H2AA . 0.9900 no
C2A H2AB . 0.9900 no
C2A H2BC . 0.7316 no
C3A C4A . 1.505(10) no
C3A H3AA . 0.9900 no
C3A H3AB . 0.9900 no
C4A C5A . 1.502(10) no
C4A H4AA . 0.9900 no
C4A H4AB . 0.9900 no
C5A H5AA . 0.9800 no
C5A H5AB . 0.9800 no
C5A H5AC . 0.9800 no
C2B C3B . 1.500(10) no
C2B H2BA . 0.9600 no
C2B H2BC . 0.9600 no
C3B C4B . 1.502(10) no
C3B H3BA . 0.9900 no
C3B H3BB . 0.9900 no
C4B C5B . 1.503(10) no
C4B H4BA . 0.9900 no
C4B H4BB . 0.9900 no
C5B H5BA . 0.9800 no
C5B H5BB . 0.9800 no
C5B H5BC . 0.9800 no
C6 O4 3_556 1.14(6) no
C6 C7 . 1.502(11) no
C7 C8 . 1.502(10) no
C7 H7A . 0.9601 no
C7 H7B . 0.9600 no
C8 C9 . 1.500(11) no
C8 H8A . 0.9600 no
C8 H8B . 0.9700 no
C9 C10 . 1.498(10) no
C9 H9A . 0.9900 no
C9 H9B . 0.9900 no
C10 H10A . 0.9800 no
C10 H10B . 0.9800 no
C10 H10C . 0.9800 no
C11 C12 . 1.51(3) no
C12 C13 . 1.55(4) no
C12 H12A . 0.9900 no
C12 H12B . 0.9900 no
C13 C14 . 1.512(10) no
C13 H13A . 0.9900 no
C13 H13B . 0.9900 no
C14 C15 . 1.508(10) no
C14 H14A . 0.9900 no
C14 H14B . 0.9900 no
C15 H15A . 0.9800 no
C15 H15B . 0.9800 no
C15 H15C . 0.9800 no
C16 O8 4_557 1.223(15) no
C16 C17 . 1.496(10) no
C17 C18 . 1.48(5) no
C17 C18 4_557 1.48(5) no
C17 H17A . 0.8924 no
C17 H17B . 1.0234 no
C18 C19 . 1.510(10) no
C18 H18A . 0.9603 no
C18 H18B . 0.9599 no
C19 C20 . 1.498(10) no
C19 H19A . 0.9900 no
C19 H19B . 0.9900 no
C20 H20A . 0.9800 no
C20 H20B . 0.9800 no
C20 H20C . 0.9800 no
C21 C22 . 1.498(10) no
C22 C23 . 1.511(10) no
C22 H22A . 0.9900 no
C22 H22B . 0.9900 no
C23 C24 . 1.509(10) no
C23 H23A . 0.9900 no
C23 H23B . 0.9900 no
C24 C25 . 1.49(4) no
C24 H24A . 0.9900 no
C24 H24B . 0.9900 no
C25 H25A . 0.9800 no
C25 H25B . 0.9800 no
C25 H25C . 0.9800 no
C26 C27 . 1.50(4) no
C27 C28 . 1.49(4) no
C27 H27A . 0.9900 no
C27 H27B . 0.9900 no
C28 C29 . 1.509(10) no
C28 H28A . 0.9900 no
C28 H28B . 0.9900 no
C29 C30 . 1.495(10) no
C29 H29A . 0.9900 no
C29 H29B . 0.9900 no
C30 H30A . 0.9800 no
C30 H30B . 0.9800 no
C30 H30C . 0.9800 no
C31 C32 . 1.43(3) no
C32 C33 . 1.47(4) no
C32 H32A . 0.9900 no
C32 H32B . 0.9900 no
C33 C34 . 1.497(10) no
C33 H33A . 0.9900 no
C33 H33B . 0.9900 no
C34 C35 . 1.504(10) no
C34 H34A . 0.9900 no
C34 H34B . 0.9900 no
C35 H35A . 0.9800 no
C35 H35B . 0.9800 no
C35 H35C . 0.9800 no
