#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/12/4081279.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_4081279
loop_
_publ_author_name
'Wooles, Ashley J.'
'Lewis, William'
'Blake, Alexander J.'
'Liddle, Stephen T.'
_publ_section_title
;
 β-Diketiminate Derivatives of Alkali Metals and Uranium
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5058
_journal_paper_doi               10.1021/om400435b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C58 H82  I2 N4 O2 U2, 2 (C6 D6)'
_chemical_formula_sum            'C70 H82 D12 I2 N4 O2 U2'
_chemical_formula_weight         1765.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_cell_angle_alpha                95.987(4)
_cell_angle_beta                 99.560(4)
_cell_angle_gamma                104.433(5)
_cell_formula_units_Z            1
_cell_length_a                   11.5779(7)
_cell_length_b                   11.6898(7)
_cell_length_c                   13.6188(6)
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.59
_cell_measurement_theta_min      3.98
_cell_volume                     1739.64(18)
_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_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.081
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9487
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.295
_exptl_absorpt_correction_T_max  0.3566
_exptl_absorpt_correction_T_min  0.0729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET)
(compiled Dec 19 2012,11:08:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2710
_exptl_crystal_size_mid          0.2057
_exptl_crystal_size_min          0.0635
_refine_diff_density_max         6.51
_refine_diff_density_min         -5.07
_refine_diff_density_rms         0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.095P)²+211.23P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.259
_refine_ls_wR_factor_ref         0.261
_reflns_number_gt                5159
_reflns_number_total             5530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400435b_si_001.cif
_cod_data_source_block           9
_cod_original_cell_volume        1739.64(17)
_cod_database_code               4081279
_nottingham_internal_coll_name   UAWALY
_nottingham_internal_coll_number 12140
_nottingham_internal_coll_client AW/STL
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_time '1.0000 and 3.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   AW
_nottingham_internal_coll_date   13/01/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_process_user AW
_nottingham_internal_process_date 13/01/2013
_nottingham_internal_solution_user AW
_nottingham_internal_solution_date 13/01/2013
_nottingham_internal_refinement_user AW
_nottingham_internal_refinement_date 14/01/2013
_nottingham_internal_validation_user AJB
_nottingham_internal_validation_date 26/01/2013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
U1 U 0.35124(6) 0.98893(6) 0.99584(5) 0.0174(3) Uani 1 1 d .
I1 I 0.29313(14) 1.22739(13) 1.00857(13) 0.0325(4) Uani 1 1 d .
O1 O 0.5157(16) 1.0187(17) 1.0987(14) 0.038(4) Uani 1 1 d U
N1 N 0.2044(17) 0.8471(17) 0.8727(15) 0.025(4) Uani 1 1 d .
N2 N 0.2642(17) 0.8659(16) 1.1038(14) 0.022(4) Uani 1 1 d .
C1 C 0.073(2) 0.862(2) 0.9915(18) 0.026(5) Uani 1 1 d .
H1 H 0.0015 0.8862 0.9952 0.031 Uiso 1 1 calc R
C2 C 0.0940(19) 0.8390(18) 0.8934(17) 0.020(4) Uani 1 1 d .
C3 C -0.018(2) 0.809(2) 0.8105(19) 0.032(5) Uani 1 1 d .
H3A H -0.0122 0.8729 0.7693 0.048 Uiso 1 1 calc R
H3B H -0.0903 0.7996 0.8402 0.048 Uiso 1 1 calc R
H3C H -0.0229 0.7336 0.7683 0.048 Uiso 1 1 calc R
C4 C 0.2155(19) 0.810(2) 0.7721(17) 0.025(5) Uani 1 1 d .
C5 C 0.2149(19) 0.885(2) 0.7000(19) 0.025(5) Uani 1 1 d .
C6 C 0.227(2) 0.846(2) 0.6016(17) 0.029(5) Uani 1 1 d .
H6 H 0.2280 0.8987 0.5527 0.035 Uiso 1 1 calc R
C7 C 0.238(2) 0.730(2) 0.5761(18) 0.031(5) Uani 1 1 d .
H7 H 0.2449 0.7022 0.5098 0.037 Uiso 1 1 calc R
C8 C 0.238(2) 0.659(2) 0.6479(19) 0.028(5) Uani 1 1 d .
H8 H 0.2468 0.5808 0.6306 0.033 Uiso 1 1 calc R
C9 C 0.228(2) 0.693(2) 0.7442(17) 0.023(5) Uani 1 1 d .
C10 C 0.226(3) 0.605(2) 0.8212(19) 0.031(6) Uani 1 1 d .
H10 H 0.2308 0.6506 0.8888 0.038 Uiso 1 1 calc R
C11 C 0.104(3) 0.505(3) 0.797(3) 0.053(8) Uani 1 1 d .
H11A H 0.1048 0.4476 0.7387 0.079 Uiso 1 1 calc R
H11B H 0.0365 0.5400 0.7804 0.079 Uiso 1 1 calc R
H11C H 0.0954 0.4635 0.8550 0.079 Uiso 1 1 calc R
C12 C 0.333(3) 0.554(3) 0.828(3) 0.054(8) Uani 1 1 d .
H12A H 0.3413 0.5161 0.8892 0.080 Uiso 1 1 calc R
H12B H 0.4074 0.6182 0.8317 0.080 Uiso 1 1 calc R
H12C H 0.3217 0.4941 0.7689 0.080 Uiso 1 1 calc R
C13 C 0.203(2) 1.011(2) 0.7228(18) 0.026(5) Uani 1 1 d .
H13 H 0.1843 1.0208 0.7916 0.031 Uiso 1 1 calc R
C14 C 0.322(2) 1.103(2) 0.724(2) 0.035(6) Uani 1 1 d .
H14A H 0.3900 1.0799 0.7624 0.053 Uiso 1 1 calc R
H14B H 0.3197 1.1814 0.7557 0.053 Uiso 1 1 calc R
H14C H 0.3343 1.1078 0.6548 0.053 Uiso 1 1 calc R
C15 C 0.100(2) 1.037(3) 0.648(2) 0.036(6) Uani 1 1 d .
H15A H 0.1247 1.0458 0.5832 0.054 Uiso 1 1 calc R
H15B H 0.0829 1.1104 0.6752 0.054 Uiso 1 1 calc R
H15C H 0.0261 0.9700 0.6379 0.054 Uiso 1 1 calc R
C16 C 0.143(2) 0.854(2) 1.0875(17) 0.022(5) Uani 1 1 d .
C17 C 0.070(2) 0.827(3) 1.1696(19) 0.033(6) Uani 1 1 d .
H17A H 0.1213 0.8086 1.2275 0.050 Uiso 1 1 calc R
H17B H -0.0007 0.7577 1.1434 0.050 Uiso 1 1 calc R
H17C H 0.0423 0.8963 1.1907 0.050 Uiso 1 1 calc R
C18 C 0.318(2) 0.845(2) 1.2019(17) 0.025(5) Uani 1 1 d .
C19 C 0.345(2) 0.933(2) 1.2879(18) 0.027(5) Uani 1 1 d .
C20 C 0.395(2) 0.906(3) 1.3792(18) 0.032(6) Uani 1 1 d .
H20 H 0.4111 0.9625 1.4384 0.039 Uiso 1 1 calc R
C21 C 0.422(2) 0.798(3) 1.3868(19) 0.034(6) Uani 1 1 d .
H21 H 0.4550 0.7811 1.4506 0.040 Uiso 1 1 calc R
C22 C 0.402(2) 0.716(2) 1.3016(18) 0.027(5) Uani 1 1 d .
H22 H 0.4220 0.6428 1.3065 0.032 Uiso 1 1 calc R
C23 C 0.351(2) 0.739(2) 1.2076(19) 0.030(5) Uani 1 1 d .
C24 C 0.331(2) 0.645(2) 1.1154(18) 0.026(5) Uani 1 1 d .
H24 H 0.3362 0.6890 1.0564 0.032 Uiso 1 1 calc R
C25 C 0.202(3) 0.562(3) 1.095(3) 0.051(8) Uani 1 1 d .
H25A H 0.1922 0.5149 1.1504 0.076 Uiso 1 1 calc R
H25B H 0.1871 0.5075 1.0317 0.076 Uiso 1 1 calc R
H25C H 0.1426 0.6092 1.0904 0.076 Uiso 1 1 calc R
C26 C 0.426(3) 0.575(2) 1.118(2) 0.041(7) Uani 1 1 d .
H26A H 0.5074 0.6306 1.1439 0.062 Uiso 1 1 calc R
H26B H 0.4225 0.5360 1.0503 0.062 Uiso 1 1 calc R
H26C H 0.4106 0.5151 1.1629 0.062 Uiso 1 1 calc R
C27 C 0.323(2) 1.056(2) 1.284(2) 0.031(5) Uani 1 1 d .
H27 H 0.2725 1.0545 1.2166 0.037 Uiso 1 1 calc R
C28 C 0.444(2) 1.152(3) 1.296(2) 0.038(6) Uani 1 1 d .
H28A H 0.4278 1.2257 1.2753 0.056 Uiso 1 1 calc R
H28B H 0.4946 1.1240 1.2534 0.056 Uiso 1 1 calc R
H28C H 0.4864 1.1689 1.3665 0.056 Uiso 1 1 calc R
C29 C 0.253(3) 1.089(3) 1.365(2) 0.041(7) Uani 1 1 d .
H29A H 0.3022 1.0954 1.4319 0.061 Uiso 1 1 calc R
H29B H 0.1761 1.0268 1.3572 0.061 Uiso 1 1 calc R
H29C H 0.2357 1.1657 1.3562 0.061 Uiso 1 1 calc R
C30 C 0.775(4) 0.676(3) 0.446(2) 0.051(8) Uani 1 1 d .
H30 H 0.7665 0.7210 0.3918 0.061 Uiso 1 1 calc R
C31 C 0.675(3) 0.620(3) 0.480(3) 0.058(9) Uani 1 1 d .
H31 H 0.5966 0.6247 0.4494 0.070 Uiso 1 1 calc R
C32 C 0.686(3) 0.555(3) 0.559(3) 0.058(9) Uani 1 1 d .
H32 H 0.6166 0.5169 0.5844 0.069 Uiso 1 1 calc R
C33 C 0.800(3) 0.547(3) 0.601(2) 0.050(8) Uani 1 1 d .
H33 H 0.8096 0.5016 0.6543 0.061 Uiso 1 1 calc R
C34 C 0.898(3) 0.604(3) 0.566(2) 0.049(8) Uani 1 1 d .
H34 H 0.9770 0.6000 0.5960 0.058 Uiso 1 1 calc R
C35 C 0.887(3) 0.668(3) 0.489(2) 0.053(8) Uani 1 1 d .
H35 H 0.9564 0.7068 0.4645 0.064 Uiso 1 1 calc R
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'
D D 0.0000 0.0000 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O1 U1 O1 75.9(8) . 2_677
O1 U1 N2 86.1(6) . .
O1 U1 N2 134.4(7) 2_677 .
O1 U1 N1 144.3(7) . .
O1 U1 N1 88.7(7) 2_677 .
N2 U1 N1 82.2(6) . .
O1 U1 I1 105.1(5) . .
O1 U1 I1 111.4(5) 2_677 .
N2 U1 I1 113.6(5) . .
N1 U1 I1 110.5(5) . .
U1 O1 U1 104.1(8) . 2_677
C2 N1 C4 119.5(19) . .
C2 N1 U1 109.5(15) . .
C4 N1 U1 126.6(14) . .
C16 N2 C18 115.8(18) . .
C16 N2 U1 109.4(15) . .
C18 N2 U1 129.4(14) . .
C2 C1 C16 130(2) . .
C2 C1 H1 114.8 . .
C16 C1 H1 114.8 . .
N1 C2 C1 124(2) . .
N1 C2 C3 121(2) . .
C1 C2 C3 115(2) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 N1 122(2) . .
C5 C4 C9 118(2) . .
N1 C4 C9 120(2) . .
C4 C5 C6 121(2) . .
C4 C5 C13 122(2) . .
C6 C5 C13 117(2) . .
C5 C6 C7 120(2) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C8 C7 C6 119(2) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C7 C8 C9 124(2) . .
C7 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C8 C9 C4 119(2) . .
C8 C9 C10 120(2) . .
C4 C9 C10 120(2) . .
C12 C10 C9 112(2) . .
C12 C10 C11 111(3) . .
C9 C10 C11 111(2) . .
C12 C10 H10 107.5 . .
C9 C10 H10 107.5 . .
C11 C10 H10 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 C14 111(2) . .
C5 C13 C15 113(2) . .
C14 C13 C15 109.2(19) . .
C5 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C15 C13 H13 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C1 123(2) . .
N2 C16 C17 122(2) . .
C1 C16 C17 115(2) . .
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 . .
C23 C18 C19 121(2) . .
C23 C18 N2 118(2) . .
C19 C18 N2 121(2) . .
C20 C19 C18 118(2) . .
C20 C19 C27 119(2) . .
C18 C19 C27 123(2) . .
C21 C20 C19 122(2) . .
C21 C20 H20 118.9 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120(2) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 121(2) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C18 C23 C22 119(2) . .
C18 C23 C24 122(2) . .
C22 C23 C24 118(2) . .
C23 C24 C26 115(2) . .
C23 C24 C25 111(2) . .
C26 C24 C25 112(2) . .
C23 C24 H24 106.4 . .
C26 C24 H24 106.4 . .
C25 C24 H24 106.4 . .
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 . .
C19 C27 C28 111(2) . .
C19 C27 C29 112(2) . .
C28 C27 C29 110(2) . .
C19 C27 H27 107.9 . .
C28 C27 H27 107.9 . .
C29 C27 H27 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 120(3) . .
C35 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C30 C31 C32 121(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 119(3) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C34 C33 C32 120(3) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C35 C34 C33 121(3) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
C30 C35 C34 120(3) . .
C30 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.096(18) .
U1 O1 2.178(18) 2_677
U1 N2 2.336(18) .
U1 N1 2.349(19) .
U1 I1 3.0210(16) .
O1 U1 2.178(18) 2_677
N1 C2 1.34(3) .
N1 C4 1.43(3) .
N2 C16 1.35(3) .
N2 C18 1.45(3) .
C1 C2 1.41(3) .
C1 C16 1.45(3) .
C1 H1 0.9500 .
C2 C3 1.51(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.38(3) .
C4 C9 1.43(3) .
C5 C6 1.41(3) .
C5 C13 1.52(3) .
C6 C7 1.41(4) .
C6 H6 0.9500 .
C7 C8 1.35(3) .
C7 H7 0.9500 .
C8 C9 1.36(3) .
C8 H8 0.9500 .
C9 C10 1.54(3) .
C10 C12 1.50(4) .
C10 C11 1.55(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.52(3) .
C13 C15 1.55(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.52(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.39(3) .
C18 C19 1.41(4) .
C19 C20 1.39(4) .
C19 C27 1.52(3) .
C20 C21 1.38(4) .
C20 H20 0.9500 .
C21 C22 1.37(4) .
C21 H21 0.9500 .
C22 C23 1.40(3) .
C22 H22 0.9500 .
C23 C24 1.53(4) .
C24 C26 1.53(3) .
C24 C25 1.53(4) .
C24 H24 1.0000 .
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 C28 1.54(3) .
C27 C29 1.54(3) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.36(5) .
C30 C31 1.36(5) .
C30 H30 0.9500 .
C31 C32 1.39(5) .
C31 H31 0.9500 .
C32 C33 1.37(5) .
C32 H32 0.9500 .
C33 C34 1.36(5) .
C33 H33 0.9500 .
C34 C35 1.36(5) .
C34 H34 0.9500 .
C35 H35 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
O1 U1 O1 U1 0.0 2_677 2_677
N2 U1 O1 U1 137.8(8) . 2_677
N1 U1 O1 U1 67.0(12) . 2_677
I1 U1 O1 U1 -108.8(6) . 2_677
O1 U1 N1 C2 127.9(15) . .
O1 U1 N1 C2 -168.8(15) 2_677 .
N2 U1 N1 C2 56.0(14) . .
I1 U1 N1 C2 -56.4(15) . .
O1 U1 N1 C4 -76(2) . .
O1 U1 N1 C4 -12.8(19) 2_677 .
N2 U1 N1 C4 -148.0(19) . .
I1 U1 N1 C4 99.6(18) . .
O1 U1 N2 C16 158.6(15) . .
O1 U1 N2 C16 -135.6(14) 2_677 .
N1 U1 N2 C16 -55.2(14) . .
I1 U1 N2 C16 53.9(15) . .
O1 U1 N2 C18 6.0(19) . .
O1 U1 N2 C18 72(2) 2_677 .
N1 U1 N2 C18 152(2) . .
I1 U1 N2 C18 -98.8(19) . .
C4 N1 C2 C1 173(2) . .
U1 N1 C2 C1 -29(2) . .
C4 N1 C2 C3 -9(3) . .
U1 N1 C2 C3 148.9(18) . .
C16 C1 C2 N1 -26(4) . .
C16 C1 C2 C3 157(2) . .
C2 N1 C4 C5 83(3) . .
U1 N1 C4 C5 -71(3) . .
C2 N1 C4 C9 -97(3) . .
U1 N1 C4 C9 109(2) . .
N1 C4 C5 C6 179(2) . .
C9 C4 C5 C6 -1(3) . .
N1 C4 C5 C13 0(3) . .
C9 C4 C5 C13 -180(2) . .
C4 C5 C6 C7 1(4) . .
C13 C5 C6 C7 -180(2) . .
C5 C6 C7 C8 -1(4) . .
C6 C7 C8 C9 1(4) . .
C7 C8 C9 C4 0(4) . .
C7 C8 C9 C10 178(2) . .
C5 C4 C9 C8 0(3) . .
N1 C4 C9 C8 -180(2) . .
C5 C4 C9 C10 -179(2) . .
N1 C4 C9 C10 1(3) . .
C8 C9 C10 C12 53(3) . .
C4 C9 C10 C12 -128(3) . .
C8 C9 C10 C11 -72(3) . .
C4 C9 C10 C11 107(3) . .
C4 C5 C13 C14 109(2) . .
C6 C5 C13 C14 -70(3) . .
C4 C5 C13 C15 -127(2) . .
C6 C5 C13 C15 54(3) . .
C18 N2 C16 C1 -175(2) . .
U1 N2 C16 C1 28(3) . .
C18 N2 C16 C17 3(3) . .
U1 N2 C16 C17 -153.5(19) . .
C2 C1 C16 N2 26(4) . .
C2 C1 C16 C17 -152(2) . .
C16 N2 C18 C23 106(2) . .
U1 N2 C18 C23 -103(2) . .
C16 N2 C18 C19 -78(3) . .
U1 N2 C18 C19 73(3) . .
C23 C18 C19 C20 -5(3) . .
N2 C18 C19 C20 179(2) . .
C23 C18 C19 C27 174(2) . .
N2 C18 C19 C27 -2(3) . .
C18 C19 C20 C21 2(4) . .
C27 C19 C20 C21 -177(2) . .
C19 C20 C21 C22 1(4) . .
C20 C21 C22 C23 -1(4) . .
C19 C18 C23 C22 5(4) . .
N2 C18 C23 C22 -179(2) . .
C19 C18 C23 C24 -177(2) . .
N2 C18 C23 C24 -1(3) . .
C21 C22 C23 C18 -2(4) . .
C21 C22 C23 C24 180(2) . .
C18 C23 C24 C26 147(2) . .
C22 C23 C24 C26 -34(3) . .
C18 C23 C24 C25 -85(3) . .
C22 C23 C24 C25 93(3) . .
C20 C19 C27 C28 73(3) . .
C18 C19 C27 C28 -106(3) . .
C20 C19 C27 C29 -51(3) . .
C18 C19 C27 C29 131(2) . .
C35 C30 C31 C32 1(5) . .
C30 C31 C32 C33 -1(5) . .
C31 C32 C33 C34 2(5) . .
C32 C33 C34 C35 -1(5) . .
C31 C30 C35 C34 0(5) . .
C33 C34 C35 C30 1(5) . .
