#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316469.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_4316469
loop_
_publ_author_name
'Jean-Claude Berthet'
'Pierre Thuéry'
'Michel Ephritikhine'
_publ_section_title
;
 Formation of Uranium(IV) Oxide Clusters from Uranocene [U(η8-C8H8)2] and
 Uranyl [UO2X2] Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8173
_journal_page_last               8177
_journal_paper_doi               10.1021/ic101310z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C55 H55 I8 N11 O8 U6'
_chemical_formula_weight         3441.48
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.137(6)
_cell_angle_beta                 96.997(6)
_cell_angle_gamma                114.215(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0379(12)
_cell_length_b                   13.3827(13)
_cell_length_c                   14.1952(12)
_cell_measurement_reflns_used    13143
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.27
_cell_volume                     1932.6(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans'
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13143
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    15.770
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light red'
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0619
_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)+(0.0410P)²+30.1407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                4607
_reflns_number_total             6685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101310z_si_001_2.cif
_cod_data_source_block           3.py
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316469
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.06543(6) 0.44143(7) 0.64174(6) 0.03256(19) Uani 1 1 d . . .
U2 U 0.21975(6) 0.63398(6) 0.52496(6) 0.03150(19) Uani 1 1 d . . .
U3 U 0.01486(6) 0.69711(7) 0.65609(6) 0.03328(19) Uani 1 1 d . . .
I1 I -0.10897(14) 0.30630(14) 0.74106(14) 0.0571(4) Uani 1 1 d . . .
I2 I 0.18225(17) 0.28369(19) 0.64753(17) 0.0737(5) Uani 1 1 d . . .
I3 I 0.39086(11) 0.58469(12) 0.40043(11) 0.0407(3) Uani 1 1 d . . .
I4 I 0.23974(13) 0.97165(13) 0.82376(11) 0.0533(4) Uani 1 1 d . B .
O1 O 0.1556(11) 0.6438(12) 0.6635(10) 0.040(3) Uani 1 1 d . B .
O2 O 0.1430(10) 0.4428(12) 0.5082(10) 0.035(3) Uani 1 1 d . . .
O3 O -0.0676(10) 0.5054(11) 0.6401(9) 0.029(3) Uani 1 1 d . . .
O4 O 0.0829(11) 0.7009(13) 0.5215(10) 0.039(3) Uani 1 1 d . . .
N1 N 0.2062(14) 0.5926(15) 0.8532(11) 0.057(4) Uani 1 1 d GDU . .
C1A C 0.1927(19) 0.5457(18) 0.9248(17) 0.058(4) Uani 0.49(2) 1 d PGU A 1
H1A H 0.1272 0.4667 0.9021 0.070 Uiso 0.49(2) 1 calc PR A 1
C2A C 0.277(3) 0.617(3) 1.0303(16) 0.058(5) Uani 0.49(2) 1 d PGU A 1
H2A H 0.2681 0.5855 1.0781 0.070 Uiso 0.49(2) 1 calc PR A 1
C3A C 0.375(2) 0.735(3) 1.0642(14) 0.058(5) Uani 0.49(2) 1 d PGU A 1
H3A H 0.4314 0.7826 1.1347 0.070 Uiso 0.49(2) 1 calc PR A 1
C4A C 0.3884(18) 0.7819(19) 0.993(2) 0.059(5) Uani 0.49(2) 1 d PGU A 1
H4A H 0.4539 0.8610 1.0153 0.070 Uiso 0.49(2) 1 calc PR A 1
C5A C 0.3040(19) 0.7108(18) 0.8871(17) 0.058(4) Uani 0.49(2) 1 d PGU A 1
H5A H 0.3131 0.7422 0.8393 0.070 Uiso 0.49(2) 1 calc PR A 1
C1B C 0.288(3) 0.566(3) 0.898(2) 0.059(4) Uani 0.51(2) 1 d PDU A 2
H1B H 0.2907 0.4942 0.8555 0.071 Uiso 0.51(2) 1 calc PR A 2
C2B C 0.364(7) 0.651(6) 1.009(3) 0.08(3) Uani 0.51(2) 1 d PDU A 2
H2B H 0.4180 0.6340 1.0401 0.094 Uiso 0.51(2) 1 calc PR A 2
C3B C 0.359(5) 0.760(5) 1.074(2) 0.060(19) Uani 0.51(2) 1 d PDU A 2
H3B H 0.4126 0.8179 1.1457 0.072 Uiso 0.51(2) 1 calc PR A 2
C4B C 0.274(5) 0.783(4) 1.029(2) 0.10(2) Uani 0.51(2) 1 d PDU A 2
H4B H 0.2662 0.8511 1.0737 0.126 Uiso 0.51(2) 1 calc PR A 2
C5B C 0.202(4) 0.702(3) 0.917(2) 0.075(15) Uani 0.51(2) 1 d PDU A 2
H5B H 0.1511 0.7212 0.8852 0.090 Uiso 0.51(2) 1 calc PR A 2
N2 N 0.4040(11) 0.7111(13) 0.6870(9) 0.049(5) Uani 1 1 d G . .
C6 C 0.4464(12) 0.6306(11) 0.6846(10) 0.048(5) Uani 1 1 d G B .
H6 H 0.4109 0.5493 0.6237 0.057 Uiso 1 1 calc R . .
C7 C 0.5421(13) 0.6715(14) 0.7733(12) 0.053(6) Uani 1 1 d GU B .
H7 H 0.5705 0.6177 0.7717 0.064 Uiso 1 1 calc R . .
C8 C 0.5952(13) 0.7929(16) 0.8644(11) 0.098(10) Uani 1 1 d GU B .
H8 H 0.6592 0.8203 0.9237 0.118 Uiso 1 1 calc R . .
C9 C 0.5527(15) 0.8734(12) 0.8668(12) 0.098(10) Uani 1 1 d GU B .
H9 H 0.5883 0.9547 0.9277 0.118 Uiso 1 1 calc R . .
C10 C 0.4571(14) 0.8325(12) 0.7781(12) 0.066(7) Uani 1 1 d GU B .
H10 H 0.4287 0.8864 0.7797 0.079 Uiso 1 1 calc R . .
N3 N 0.3492(13) 0.8667(14) 0.5668(13) 0.039(4) Uani 1 1 d . . .
C11 C 0.4699(18) 0.9261(18) 0.6008(18) 0.045(5) Uani 1 1 d . B .
H11 H 0.5050 0.8775 0.5985 0.054 Uiso 1 1 calc R . .
C12 C 0.547(2) 1.055(2) 0.6393(19) 0.061(7) Uani 1 1 d . . .
H12 H 0.6295 1.0912 0.6636 0.073 Uiso 1 1 calc R B .
C13 C 0.494(2) 1.1268(19) 0.6400(16) 0.052(6) Uani 1 1 d . B .
H13 H 0.5423 1.2122 0.6627 0.062 Uiso 1 1 calc R . .
C14 C 0.368(2) 1.0700(19) 0.6060(18) 0.049(6) Uani 1 1 d . . .
H14 H 0.3306 1.1169 0.6089 0.058 Uiso 1 1 calc R B .
C15 C 0.3036(18) 0.9438(18) 0.5693(18) 0.047(5) Uani 1 1 d . B .
H15 H 0.2205 0.9054 0.5431 0.056 Uiso 1 1 calc R . .
N4 N -0.0876(14) 0.8264(16) 0.6595(14) 0.045(4) Uani 1 1 d . B .
C16 C -0.0331(19) 0.941(2) 0.6631(17) 0.048(5) Uani 1 1 d U . .
H16 H 0.0471 0.9770 0.6691 0.058 Uiso 1 1 calc R B .
C17 C -0.090(2) 1.000(2) 0.658(2) 0.061(6) Uani 1 1 d U B .
H17 H -0.0487 1.0807 0.6672 0.073 Uiso 1 1 calc R . .
C18 C -0.212(3) 0.944(3) 0.640(2) 0.076(7) Uani 1 1 d U . .
H18 H -0.2539 0.9847 0.6353 0.091 Uiso 1 1 calc R B .
C19 C -0.266(3) 0.829(3) 0.629(2) 0.072(7) Uani 1 1 d U B .
H19 H -0.3480 0.7901 0.6159 0.086 Uiso 1 1 calc R . .
C20 C -0.210(2) 0.765(2) 0.6366(19) 0.058(6) Uani 1 1 d U . .
H20 H -0.2517 0.6842 0.6266 0.069 Uiso 1 1 calc R B .
N5A N 0.0032(14) 0.7435(15) 0.8541(11) 0.037(9) Uani 0.409(19) 1 d PGU B 3
C21A C -0.1143(12) 0.6819(13) 0.8499(11) 0.047(13) Uani 0.409(19) 1 d PGU B 3
H21A H -0.1772 0.6319 0.7829 0.056 Uiso 0.409(19) 1 calc PR B 3
C22A C -0.1378(11) 0.6951(16) 0.9459(14) 0.057(15) Uani 0.409(19) 1 d PGU B 3
H22A H -0.2164 0.6539 0.9431 0.069 Uiso 0.409(19) 1 calc PR B 3
C23A C -0.0438(15) 0.7698(19) 1.0461(12) 0.042(12) Uani 0.409(19) 1 d PGU B 3
H23A H -0.0595 0.7787 1.1104 0.051 Uiso 0.409(19) 1 calc PR B 3
C24A C 0.0738(13) 0.8314(14) 1.0503(10) 0.074(18) Uani 0.409(19) 1 d PGU B 3
H24A H 0.1367 0.8814 1.1173 0.088 Uiso 0.409(19) 1 calc PR B 3
C25A C 0.0973(11) 0.8182(11) 0.9543(13) 0.058(15) Uani 0.409(19) 1 d PGU B 3
H25A H 0.1759 0.8594 0.9571 0.070 Uiso 0.409(19) 1 calc PR B 3
N5B N -0.0575(14) 0.7306(16) 0.8280(10) 0.050(8) Uani 0.591(19) 1 d PGU B 4
C21B C -0.0880(12) 0.6373(12) 0.8567(11) 0.063(11) Uani 0.591(19) 1 d PGU B 4
H21B H -0.0934 0.5607 0.8105 0.076 Uiso 0.591(19) 1 calc PR B 4
C22B C -0.1102(11) 0.6585(16) 0.9544(15) 0.090(16) Uani 0.591(19) 1 d PGU B 4
H22B H -0.1307 0.5960 0.9736 0.108 Uiso 0.591(19) 1 calc PR B 4
C23B C -0.1020(15) 0.7730(19) 1.0235(13) 0.063(11) Uani 0.591(19) 1 d PGU B 4
H23B H -0.1168 0.7871 1.0888 0.075 Uiso 0.591(19) 1 calc PR B 4
C24B C -0.0715(13) 0.8663(15) 0.9948(12) 0.077(13) Uani 0.591(19) 1 d PGU B 4
H24B H -0.0660 0.9429 1.0410 0.092 Uiso 0.591(19) 1 calc PR B 4
C25B C -0.0493(13) 0.8452(14) 0.8971(13) 0.050(9) Uani 0.591(19) 1 d PGU B 4
H25B H -0.0288 0.9076 0.8779 0.060 Uiso 0.591(19) 1 calc PR B 4
N6 N 0.522(2) 0.586(3) 1.142(2) 0.076(12) Uani 0.50 1 d PGU . 5
C26 C 0.422(2) 0.469(2) 1.065(2) 0.055(11) Uani 0.50 1 d PGU . 5
C27 C 0.400(2) 0.424(2) 0.953(2) 0.13(2) Uani 0.50 1 d PGU . 5
C28 C 0.478(2) 0.497(3) 0.918(2) 0.10(2) Uani 0.50 1 d PGU . 5
C29 C 0.579(2) 0.613(3) 0.995(2) 0.12(2) Uani 0.50 1 d PGU . 5
C30 C 0.6009(18) 0.658(2) 1.107(2) 0.089(18) Uani 0.50 1 d PGU . 5
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'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O3 U1 O4 73.7(4) . 2_566 ?
O3 U1 O2 110.6(4) . . ?
O4 U1 O2 71.7(4) 2_566 . ?
O3 U1 O1 70.1(4) . . ?
O4 U1 O1 111.0(5) 2_566 . ?
O2 U1 O1 69.4(4) . . ?
O3 U1 N1 100.8(4) . . ?
O4 U1 N1 167.8(5) 2_566 . ?
O2 U1 N1 120.4(5) . . ?
O1 U1 N1 76.3(5) . . ?
O3 U1 I2 161.2(3) . . ?
O4 U1 I2 99.0(3) 2_566 . ?
O2 U1 I2 82.4(3) . . ?
O1 U1 I2 128.4(3) . . ?
N1 U1 I2 82.7(3) . . ?
O3 U1 I1 76.4(3) . . ?
O4 U1 I1 86.4(4) 2_566 . ?
O2 U1 I1 153.2(3) . . ?
O1 U1 I1 135.0(3) . . ?
N1 U1 I1 81.7(4) . . ?
I2 U1 I1 86.05(5) . . ?
O1 U2 O2 72.2(4) . . ?
O1 U2 O3 111.8(5) . 2_566 ?
O2 U2 O3 72.9(4) . 2_566 ?
O1 U2 O4 71.4(5) . . ?
O2 U2 O4 113.2(5) . . ?
O3 U2 O4 71.7(4) 2_566 . ?
O1 U2 N2 74.0(4) . . ?
O2 U2 N2 87.9(4) . . ?
O3 U2 N2 156.1(4) 2_566 . ?
O4 U2 N2 130.5(4) . . ?
O1 U2 N3 107.6(5) . . ?
O2 U2 N3 168.8(4) . . ?
O3 U2 N3 116.6(5) 2_566 . ?
O4 U2 N3 76.6(5) . . ?
N2 U2 N3 81.4(5) . . ?
O1 U2 I3 148.4(3) . . ?
O2 U2 I3 91.0(3) . . ?
O3 U2 I3 87.2(3) 2_566 . ?
O4 U2 I3 140.1(3) . . ?
N2 U2 I3 78.8(3) . . ?
N3 U2 I3 83.8(3) . . ?
O4 U3 O1 72.7(5) . . ?
O4 U3 O3 112.8(5) . . ?
O1 U3 O3 71.8(5) . . ?
O4 U3 O2 71.4(5) . 2_566 ?
O1 U3 O2 112.1(4) . 2_566 ?
O3 U3 O2 72.2(4) . 2_566 ?
O4 U3 N4 97.6(5) . . ?
O1 U3 N4 161.0(5) . . ?
O3 U3 N4 127.2(5) . . ?
O2 U3 N4 78.8(5) 2_566 . ?
O4 U3 N5B 170.8(5) . . ?
O1 U3 N5B 112.3(4) . . ?
O3 U3 N5B 76.3(5) . . ?
O2 U3 N5B 112.1(5) 2_566 . ?
N4 U3 N5B 75.3(5) . . ?
O4 U3 N5A 162.5(5) . . ?
O1 U3 N5A 97.5(4) . . ?
O3 U3 N5A 76.2(4) . . ?
O2 U3 N5A 126.0(5) 2_566 . ?
N4 U3 N5A 87.3(5) . . ?
O4 U3 I4 89.3(4) . . ?
O1 U3 I4 81.3(3) . . ?
O3 U3 I4 137.0(3) . . ?
O2 U3 I4 150.6(3) 2_566 . ?
N4 U3 I4 82.2(4) . . ?
N5B U3 I4 84.1(4) . . ?
N5A U3 I4 74.7(4) . . ?
U2 O1 U3 109.3(6) . . ?
U2 O1 U1 108.1(5) . . ?
U3 O1 U1 107.3(5) . . ?
U2 O2 U1 110.1(5) . . ?
U2 O2 U3 107.2(5) . 2_566 ?
U1 O2 U3 106.5(5) . 2_566 ?
U1 O3 U3 110.8(5) . . ?
U1 O3 U2 108.1(4) . 2_566 ?
U3 O3 U2 107.7(5) . 2_566 ?
U3 O4 U1 110.2(6) . 2_566 ?
U3 O4 U2 106.4(5) . . ?
U1 O4 U2 106.5(5) 2_566 . ?
C1A N1 C5A 120.0 . . ?
C5B N1 C1B 120.7(7) . . ?
C1A N1 U1 119.8(11) . . ?
C5A N1 U1 119.5(10) . . ?
C5B N1 U1 118.6(12) . . ?
C1B N1 U1 120.7(12) . . ?
N1 C1A C2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A N1 120.0 . . ?
N1 C1B C2B 119.5(7) . . ?
C3B C2B C1B 119.9(8) . . ?
C4B C3B C2B 120.3(8) . . ?
C3B C4B C5B 119.6(8) . . ?
N1 C5B C4B 119.8(8) . . ?
C6 N2 C10 120.0 . . ?
C6 N2 U2 120.7(6) . . ?
C10 N2 U2 119.3(6) . . ?
C7 C6 N2 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 N2 120.0 . . ?
C11 N3 C15 114.1(16) . . ?
C11 N3 U2 121.5(12) . . ?
C15 N3 U2 124.0(12) . . ?
N3 C11 C12 125.3(19) . . ?
C13 C12 C11 117(2) . . ?
C12 C13 C14 120(2) . . ?
C15 C14 C13 116.7(19) . . ?
C14 C15 N3 126(2) . . ?
C16 N4 C20 118.5(18) . . ?
C16 N4 U3 124.0(13) . . ?
C20 N4 U3 116.5(14) . . ?
C17 C16 N4 122(2) . . ?
C16 C17 C18 120(3) . . ?
C19 C18 C17 117(3) . . ?
C18 C19 C20 125(3) . . ?
C19 C20 N4 117(2) . . ?
C21A N5A C25A 120.0 . . ?
C21A N5A U3 111.9(7) . . ?
C25A N5A U3 128.1(7) . . ?
C22A C21A N5A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A N5A 120.0 . . ?
C25B N5B C21B 120.0 . . ?
C25B N5B U3 121.4(7) . . ?
C21B N5B U3 118.0(7) . . ?
C22B C21B N5B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
N5B C25B C24B 120.0 . . ?
C30 N6 C26 120.0 . . ?
C27 C26 N6 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
N6 C30 C29 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.228(10) . ?
U1 O4 2.239(12) 2_566 ?
U1 O2 2.257(13) . ?
U1 O1 2.329(14) . ?
U1 N1 2.668(13) . ?
U1 I2 3.0873(16) . ?
U1 I1 3.1498(18) . ?
U2 O1 2.205(13) . ?
U2 O2 2.225(13) . ?
U2 O3 2.272(11) 2_566 ?
U2 O4 2.305(11) . ?
U2 N2 2.609(10) . ?
U2 N3 2.614(16) . ?
U2 I3 3.1228(14) . ?
U3 O4 2.212(13) . ?
U3 O1 2.231(11) . ?
U3 O3 2.235(12) . ?
U3 O2 2.298(12) 2_566 ?
U3 N4 2.573(16) . ?
U3 N5B 2.657(14) . ?
U3 N5A 2.657(12) . ?
U3 I4 3.1736(16) . ?
O2 U3 2.298(11) 2_566 ?
O3 U2 2.272(11) 2_566 ?
O4 U1 2.239(12) 2_566 ?
N1 C1A 1.3900 . ?
N1 C5A 1.3900 . ?
N1 C5B 1.401(9) . ?
N1 C1B 1.408(8) . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C1B C2B 1.412(9) . ?
C2B C3B 1.408(9) . ?
C3B C4B 1.407(9) . ?
C4B C5B 1.412(9) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
N3 C11 1.35(2) . ?
N3 C15 1.38(2) . ?
C11 C12 1.40(3) . ?
C12 C13 1.38(3) . ?
C13 C14 1.42(3) . ?
C14 C15 1.36(3) . ?
N4 C16 1.37(3) . ?
N4 C20 1.38(3) . ?
C16 C17 1.31(3) . ?
C17 C18 1.38(3) . ?
C18 C19 1.33(4) . ?
C19 C20 1.36(3) . ?
N5A C21A 1.3900 . ?
N5A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
N5B C25B 1.3898 . ?
N5B C21B 1.3900 . ?
C21B C22B 1.3899 . ?
C22B C23B 1.3898 . ?
C23B C24B 1.3898 . ?
C24B C25B 1.3901 . ?
N6 C30 1.3899 . ?
N6 C26 1.3901 . ?
C26 C27 1.3898 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3901 . ?
