#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008052.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_7008052
loop_
_publ_author_name
'Berthet, Jean-Claude'
'Nierlich, Martine'
'Miquel, Yannick'
'Madic, Charles'
'Ephritikhine, Michel'
_publ_section_title
;
 Selective complexation of uranium(III) over lanthanide(III) triflates
 by 2,2':6',2"-terpyridine. X-Ray crystal structures of
 [M(OTf)3(terpy)2] and [M(OTf)2(terpy)2(py)][OTf](M = Nd, Ce, U) and of
 polynuclear mu-oxo uranium(IV) complexes resulting from hydrolysis.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              369
_journal_page_last               379
_journal_paper_doi               10.1039/b416189k
_journal_year                    2005
_chemical_formula_sum            'C79 H63 I8 N17 O3 U3'
_chemical_formula_weight         3027.75
_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                105.59(3)
_cell_angle_beta                 93.73(3)
_cell_angle_gamma                110.57(3)
_cell_formula_units_Z            2
_cell_length_a                   12.451(3)
_cell_length_b                   16.542(3)
_cell_length_c                   24.314(5)
_cell_measurement_reflns_used    25847
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4445(2)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ scans with 2° steps'
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25847
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.284
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 1998)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         13709
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+60.3167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                7636
_reflns_number_total             13709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416189k.txt
_cod_data_source_block           8.2MeCN.H~2~O
_cod_original_cell_volume        4445.1(15)
_cod_database_code               7008052
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 -0.06594(3) 0.83776(2) 0.119660(16) 0.03056(11) Uani 1 1 d . . .
U2 U -0.02434(3) 0.72251(2) 0.248202(17) 0.03590(12) Uani 1 1 d . . .
U3 U -0.04296(3) 0.59963(2) 0.377530(17) 0.03643(12) Uani 1 1 d . . .
I8A I 0.26118(13) 1.33432(12) 0.32244(8) 0.0435(6) Uani 0.3986(4) 1 d P . .
I8C I 0.2716(4) 1.3329(3) 0.3047(3) 0.166(2) Uani 0.3082(5) 1 d P . .
I8B I 0.2554(3) 1.2998(3) 0.31804(17) 0.0923(15) Uani 0.2934(5) 1 d P . .
I1 I 0.06782(8) 0.77091(6) 0.03338(5) 0.0846(4) Uani 1 1 d . . .
I2 I 0.06257(8) 0.91246(6) 0.33764(4) 0.0799(4) Uani 1 1 d . . .
I3 I 0.24165(7) 0.76282(6) 0.27084(4) 0.0804(3) Uani 1 1 d . . .
I4 I 0.21756(8) 0.66754(7) 0.41734(5) 0.0870(4) Uani 1 1 d . . .
I5 I 0.65540(6) 1.13541(5) 0.11953(3) 0.0475(2) Uani 1 1 d . . .
I6 I 0.61356(7) 1.06373(6) 0.33033(5) 0.0795(4) Uani 1 1 d . . .
I7 I 0.30813(5) 0.43023(5) 0.11271(3) 0.0465(2) Uani 1 1 d . . .
O1 O -0.0299(5) 0.7838(4) 0.1805(2) 0.0310(19) Uani 1 1 d . . .
O1W O -0.6177(7) 0.3051(5) 0.1957(4) 0.077(4) Uani 1 1 d . . .
O2 O -0.0339(5) 0.6683(4) 0.3160(3) 0.043(2) Uani 1 1 d . . .
N1 N 0.1502(6) 0.9477(5) 0.1595(4) 0.040(3) Uani 1 1 d . . .
N2 N 0.0082(6) 0.9902(5) 0.0937(3) 0.032(2) Uani 1 1 d . . .
N3 N -0.1850(6) 0.8531(4) 0.0347(3) 0.032(2) Uani 1 1 d . . .
N4 N -0.0847(6) 0.9637(5) 0.2008(4) 0.044(3) Uani 1 1 d . . .
N5 N -0.2734(5) 0.8103(4) 0.1380(4) 0.036(2) Uani 1 1 d . . .
N6 N -0.2176(7) 0.6751(5) 0.0804(3) 0.039(3) Uani 1 1 d . . .
N7 N -0.2336(6) 0.7256(5) 0.2587(4) 0.045(3) Uani 1 1 d . . .
N8 N -0.2056(7) 0.5735(5) 0.1994(3) 0.044(3) Uani 1 1 d . . .
N9 N 0.0079(7) 0.6096(6) 0.1625(4) 0.059(3) Uani 1 1 d . . .
N10 N -0.2435(6) 0.6139(5) 0.3717(3) 0.045(3) Uani 1 1 d . . .
N11 N -0.2235(6) 0.4591(5) 0.3198(3) 0.033(2) Uani 1 1 d . . .
N12 N -0.0117(5) 0.4837(5) 0.2926(3) 0.034(2) Uani 1 1 d . . .
N13 N -0.0199(8) 0.7401(5) 0.4604(4) 0.054(3) Uani 1 1 d . . .
N14 N -0.1311(6) 0.5727(5) 0.4667(4) 0.043(3) Uani 1 1 d . . .
N15 N -0.0404(7) 0.4675(5) 0.4122(3) 0.040(3) Uani 1 1 d . . .
N16 N -0.6169(13) 0.8806(7) 0.0448(6) 0.125(6) Uani 1 1 d . . .
N17 N -0.5205(12) 0.2867(9) 0.4591(8) 0.147(8) Uani 1 1 d . . .
C1 C 0.2191(8) 0.9209(7) 0.1869(5) 0.048(4) Uani 1 1 d . . .
H1A H 0.1863 0.8634 0.1911 0.058 Uiso 1 1 calc R . .
C2 C 0.3360(8) 0.9704(6) 0.2101(5) 0.044(3) Uani 1 1 d . . .
H2A H 0.3783 0.9509 0.2328 0.053 Uiso 1 1 calc R . .
C3 C 0.3868(8) 1.0516(7) 0.1971(5) 0.057(4) Uani 1 1 d . . .
H3A H 0.4666 1.0850 0.2080 0.068 Uiso 1 1 calc R . .
C4 C 0.3169(8) 1.0820(7) 0.1680(4) 0.041(3) Uani 1 1 d . . .
H4A H 0.3483 1.1380 0.1617 0.049 Uiso 1 1 calc R . .
C5 C 0.1928(8) 1.0246(6) 0.1471(4) 0.039(3) Uani 1 1 d . . .
C6 C 0.1145(7) 1.0504(5) 0.1164(4) 0.031(3) Uani 1 1 d . . .
C7 C 0.1429(7) 1.1404(6) 0.1157(4) 0.042(4) Uani 1 1 d . . .
H7A H 0.2169 1.1841 0.1328 0.051 Uiso 1 1 calc R . .
C8 C 0.0605(8) 1.1641(6) 0.0896(5) 0.051(3) Uani 1 1 d . . .
H8A H 0.0789 1.2236 0.0893 0.062 Uiso 1 1 calc R . .
C9 C -0.0517(8) 1.0965(6) 0.0634(5) 0.050(4) Uani 1 1 d . . .
H9A H -0.1095 1.1093 0.0456 0.060 Uiso 1 1 calc R . .
C10 C -0.0696(8) 1.0099(6) 0.0659(4) 0.039(3) Uani 1 1 d . . .
C11 C -0.1828(6) 0.9354(5) 0.0364(4) 0.030(3) Uani 1 1 d . . .
C12 C -0.2705(8) 0.9469(6) 0.0065(4) 0.042(3) Uani 1 1 d . . .
H12A H -0.2649 1.0052 0.0087 0.051 Uiso 1 1 calc R . .
C13 C -0.3657(8) 0.8740(7) -0.0263(5) 0.054(4) Uani 1 1 d . . .
H13A H -0.4280 0.8820 -0.0440 0.065 Uiso 1 1 calc R . .
C14 C -0.3678(7) 0.7867(6) -0.0328(4) 0.040(3) Uani 1 1 d . . .
H14A H -0.4265 0.7352 -0.0584 0.048 Uiso 1 1 calc R . .
C15 C -0.2793(8) 0.7806(6) 0.0005(5) 0.045(4) Uani 1 1 d . . .
H15A H -0.2839 0.7229 -0.0005 0.053 Uiso 1 1 calc R . .
C16 C -0.0033(10) 1.0283(7) 0.2349(5) 0.064(4) Uani 1 1 d . . .
H16C H 0.0665 1.0198 0.2387 0.077 Uiso 1 1 calc R . .
C17 C 0.0005(12) 1.1138(9) 0.2694(6) 0.087(6) Uani 1 1 d . . .
H17A H 0.0672 1.1582 0.2944 0.105 Uiso 1 1 calc R . .
C18 C -0.0998(13) 1.1248(8) 0.2627(5) 0.089(6) Uani 1 1 d . . .
H18A H -0.1046 1.1790 0.2837 0.107 Uiso 1 1 calc R . .
C19 C -0.1972(9) 1.0571(6) 0.2251(4) 0.085(3) Uani 1 1 d . . .
H19A H -0.2638 1.0680 0.2169 0.102 Uiso 1 1 calc R . .
C20 C -0.1934(10) 0.9690(6) 0.1990(4) 0.046(4) Uani 1 1 d . . .
C21 C -0.2911(7) 0.8854(6) 0.1680(4) 0.038(3) Uani 1 1 d . . .
C22 C -0.4088(9) 0.8823(8) 0.1707(6) 0.066(4) Uani 1 1 d . . .
H22A H -0.4221 0.9349 0.1869 0.079 Uiso 1 1 calc R . .
C23 C -0.4966(9) 0.8022(9) 0.1495(5) 0.080(5) Uani 1 1 d . . .
H23A H -0.5719 0.7982 0.1533 0.096 Uiso 1 1 calc R . .
C24 C -0.4783(9) 0.7214(9) 0.1207(5) 0.071(5) Uani 1 1 d . . .
H24A H -0.5413 0.6662 0.1051 0.085 Uiso 1 1 calc R . .
C25 C -0.3647(8) 0.7264(6) 0.1164(4) 0.042(3) Uani 1 1 d . . .
C26 C -0.3328(9) 0.6533(8) 0.0913(4) 0.052(4) Uani 1 1 d . . .
C27 C -0.4053(9) 0.5605(7) 0.0773(4) 0.051(4) Uani 1 1 d . . .
H27A H -0.4792 0.5462 0.0871 0.061 Uiso 1 1 calc R . .
C28 C -0.3755(9) 0.4922(7) 0.0512(5) 0.060(4) Uani 1 1 d . . .
H28A H -0.4271 0.4321 0.0419 0.072 Uiso 1 1 calc R . .
C29 C -0.2620(10) 0.5148(6) 0.0382(4) 0.054(4) Uani 1 1 d . . .
H29A H -0.2379 0.4698 0.0180 0.065 Uiso 1 1 calc R . .
C30 C -0.1888(9) 0.6033(6) 0.0556(5) 0.049(4) Uani 1 1 d . . .
H30A H -0.1121 0.6161 0.0501 0.059 Uiso 1 1 calc R . .
C31 C -0.2494(10) 0.8049(7) 0.2795(5) 0.065(4) Uani 1 1 d . . .
H31A H -0.1851 0.8596 0.2905 0.078 Uiso 1 1 calc R . .
C32 C -0.3566(8) 0.8060(6) 0.2844(5) 0.050(3) Uani 1 1 d . . .
H32A H -0.3654 0.8609 0.2991 0.061 Uiso 1 1 calc R . .
C33 C -0.4480(9) 0.7292(7) 0.2683(5) 0.054(4) Uani 1 1 d . . .
H33A H -0.5218 0.7293 0.2722 0.065 Uiso 1 1 calc R . .
C34 C -0.4338(9) 0.6458(7) 0.2450(5) 0.061(4) Uani 1 1 d . . .
H34A H -0.4966 0.5901 0.2334 0.073 Uiso 1 1 calc R . .
C35 C -0.3232(8) 0.6519(7) 0.2406(5) 0.053(4) Uani 1 1 d . . .
C36 C -0.3053(8) 0.5631(6) 0.2159(4) 0.042(3) Uani 1 1 d . . .
C37 C -0.3859(8) 0.4758(6) 0.2075(5) 0.053(4) Uani 1 1 d . . .
H37A H -0.4549 0.4679 0.2220 0.063 Uiso 1 1 calc R . .
C38 C -0.3655(9) 0.4030(6) 0.1790(4) 0.051(3) Uani 1 1 d . . .
H38A H -0.4227 0.3453 0.1717 0.061 Uiso 1 1 calc R . .
C39 C -0.2693(9) 0.4113(7) 0.1616(5) 0.063(4) Uani 1 1 d . . .
H39A H -0.2556 0.3597 0.1432 0.076 Uiso 1 1 calc R . .
C40 C -0.1837(8) 0.4978(6) 0.1699(4) 0.045(3) Uani 1 1 d . . .
C41 C -0.0717(7) 0.5197(6) 0.1447(5) 0.050(3) Uani 1 1 d . . .
C42 C -0.0503(9) 0.4508(7) 0.1003(5) 0.060(4) Uani 1 1 d . . .
H42A H -0.1021 0.3904 0.0886 0.072 Uiso 1 1 calc R . .
C43 C 0.0406(9) 0.4749(9) 0.0781(7) 0.097(6) Uani 1 1 d . . .
H43A H 0.0565 0.4290 0.0528 0.117 Uiso 1 1 calc R . .
C44 C 0.1153(12) 0.5596(8) 0.0875(4) 0.077(5) Uani 1 1 d . . .
H44A H 0.1756 0.5754 0.0669 0.092 Uiso 1 1 calc R . .
C45 C 0.0919(9) 0.6256(8) 0.1342(5) 0.060(4) Uani 1 1 d . . .
H45A H 0.1441 0.6857 0.1442 0.072 Uiso 1 1 calc R . .
C46 C -0.2565(7) 0.6927(7) 0.3906(4) 0.047(3) Uani 1 1 d . . .
H46A H -0.1906 0.7457 0.3978 0.057 Uiso 1 1 calc R . .
C47 C -0.3592(12) 0.7017(7) 0.4000(6) 0.084(5) Uani 1 1 d . . .
H47A H -0.3625 0.7590 0.4124 0.101 Uiso 1 1 calc R . .
C48 C -0.4587(8) 0.6241(6) 0.3909(5) 0.054(3) Uani 1 1 d . . .
H48A H -0.5287 0.6285 0.3991 0.065 Uiso 1 1 calc R . .
C49 C -0.4516(9) 0.5348(7) 0.3680(4) 0.054(4) Uani 1 1 d . . .
H49A H -0.5158 0.4802 0.3588 0.065 Uiso 1 1 calc R . .
C50 C -0.3405(7) 0.5397(6) 0.3615(4) 0.042(3) Uani 1 1 d . . .
C51 C -0.3260(8) 0.4515(7) 0.3350(4) 0.041(3) Uani 1 1 d . . .
C52 C -0.4103(8) 0.3679(6) 0.3299(4) 0.044(3) Uani 1 1 d . . .
H52A H -0.4775 0.3640 0.3455 0.053 Uiso 1 1 calc R . .
C53 C -0.3924(8) 0.2845(6) 0.2992(5) 0.051(3) Uani 1 1 d . . .
H53A H -0.4492 0.2269 0.2931 0.061 Uiso 1 1 calc R . .
C54 C -0.2931(9) 0.2953(6) 0.2811(5) 0.048(4) Uani 1 1 d . . .
H54A H -0.2800 0.2437 0.2621 0.057 Uiso 1 1 calc R . .
C55 C -0.2037(8) 0.3822(5) 0.2890(4) 0.034(3) Uani 1 1 d . . .
C56 C -0.0935(7) 0.4002(6) 0.2681(4) 0.031(3) Uani 1 1 d . . .
C57 C -0.0743(8) 0.3373(6) 0.2264(5) 0.050(4) Uani 1 1 d . . .
H57A H -0.1317 0.2792 0.2107 0.059 Uiso 1 1 calc R . .
C58 C 0.0332(9) 0.3594(7) 0.2064(5) 0.067(4) Uani 1 1 d . . .
H58A H 0.0477 0.3171 0.1772 0.080 Uiso 1 1 calc R . .
C59 C 0.1138(8) 0.4441(7) 0.2311(5) 0.047(4) Uani 1 1 d . . .
H59A H 0.1861 0.4591 0.2196 0.057 Uiso 1 1 calc R . .
C60 C 0.0923(7) 0.5137(6) 0.2754(4) 0.040(3) Uani 1 1 d . . .
H60A H 0.1456 0.5734 0.2904 0.047 Uiso 1 1 calc R . .
C61 C 0.0478(11) 0.8183(8) 0.4660(5) 0.070(5) Uani 1 1 d . . .
H61A H 0.0976 0.8243 0.4391 0.084 Uiso 1 1 calc R . .
C62 C 0.0584(13) 0.8960(9) 0.5061(6) 0.087(6) Uani 1 1 d . . .
H62A H 0.1134 0.9506 0.5052 0.104 Uiso 1 1 calc R . .
C63 C -0.0099(17) 0.8970(9) 0.5487(8) 0.134(8) Uani 1 1 d . . .
H63A H -0.0020 0.9499 0.5774 0.160 Uiso 1 1 calc R . .
C64 C -0.0951(11) 0.8082(7) 0.5447(7) 0.143(5) Uani 1 1 d . . .
H64A H -0.1494 0.8017 0.5694 0.172 Uiso 1 1 calc R . .
C65 C -0.0925(11) 0.7314(7) 0.5016(5) 0.067(5) Uani 1 1 d . . .
C66 C -0.1624(9) 0.6390(8) 0.4951(4) 0.065(4) Uani 1 1 d . . .
C67 C -0.2667(10) 0.6177(8) 0.5218(6) 0.111(4) Uani 1 1 d . . .
H67A H -0.2922 0.6630 0.5401 0.134 Uiso 1 1 calc R . .
C68 C -0.3249(11) 0.5304(9) 0.5191(6) 0.100(6) Uani 1 1 d . . .
H68A H -0.3892 0.5150 0.5372 0.121 Uiso 1 1 calc R . .
C69 C -0.2850(10) 0.4590(9) 0.4867(5) 0.071(5) Uani 1 1 d . . .
H69A H -0.3267 0.3983 0.4830 0.086 Uiso 1 1 calc R . .
C70 C -0.1900(7) 0.4821(6) 0.4632(4) 0.036(3) Uani 1 1 d . . .
C71 C -0.1403(8) 0.4197(6) 0.4348(5) 0.045(3) Uani 1 1 d . . .
C72 C -0.1730(10) 0.3344(7) 0.4312(5) 0.062(4) Uani 1 1 d . . .
H72A H -0.2397 0.3094 0.4458 0.074 Uiso 1 1 calc R . .
C73 C -0.1187(8) 0.2784(6) 0.4078(5) 0.049(4) Uani 1 1 d . . .
H73A H -0.1478 0.2168 0.4041 0.059 Uiso 1 1 calc R . .
C74 C -0.0166(8) 0.3210(5) 0.3902(4) 0.034(3) Uani 1 1 d . . .
H74A H 0.0294 0.2883 0.3777 0.041 Uiso 1 1 calc R . .
C75 C 0.0203(9) 0.4106(6) 0.3904(4) 0.044(3) Uani 1 1 d . . .
H75A H 0.0874 0.4344 0.3758 0.053 Uiso 1 1 calc R . .
C76 C -0.6340(12) 0.7827(8) 0.0257(6) 0.087(5) Uani 1 1 d . . .
C77 C -0.6581(10) 0.7093(6) 0.0091(6) 0.068(5) Uani 1 1 d . . .
H77A H -0.5930 0.6947 0.0195 0.103 Uiso 1 1 calc R . .
H77B H -0.6798 0.6891 -0.0324 0.103 Uiso 1 1 calc R . .
H77C H -0.7228 0.6794 0.0256 0.103 Uiso 1 1 calc R . .
C78 C -0.5725(10) 0.2192(10) 0.4321(7) 0.107(6) Uani 1 1 d . . .
C79 C -0.6568(15) 0.1260(10) 0.3773(9) 0.150(10) Uani 1 1 d . . .
H79A H -0.6738 0.0733 0.3899 0.224 Uiso 1 1 calc R . .
H79B H -0.6164 0.1198 0.3451 0.224 Uiso 1 1 calc R . .
H79C H -0.7282 0.1317 0.3657 0.224 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 0.0033 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
O1 U1 N4 88.2(3) . . ?
O1 U1 N5 93.4(3) . . ?
N4 U1 N5 65.2(2) . . ?
O1 U1 N6 78.6(2) . . ?
N4 U1 N6 124.7(3) . . ?
N5 U1 N6 62.3(3) . . ?
O1 U1 N3 158.0(2) . . ?
N4 U1 N3 98.0(3) . . ?
N5 U1 N3 70.5(3) . . ?
N6 U1 N3 80.6(2) . . ?
O1 U1 N1 81.3(3) . . ?
N4 U1 N1 77.7(2) . . ?
N5 U1 N1 142.7(2) . . ?
N6 U1 N1 149.0(3) . . ?
N3 U1 N1 120.6(3) . . ?
O1 U1 N2 140.5(2) . . ?
N4 U1 N2 70.7(3) . . ?
N5 U1 N2 106.4(3) . . ?
N6 U1 N2 140.9(2) . . ?
N3 U1 N2 60.8(2) . . ?
N1 U1 N2 62.2(3) . . ?
O1 U1 I1 97.96(18) . . ?
N4 U1 I1 150.76(17) . . ?
N5 U1 I1 142.00(16) . . ?
N6 U1 I1 84.58(19) . . ?
N3 U1 I1 86.95(18) . . ?
N1 U1 I1 75.11(19) . . ?
N2 U1 I1 87.19(18) . . ?
O2 U2 O1 173.6(3) . . ?
O2 U2 N9 106.4(3) . . ?
O1 U2 N9 78.6(3) . . ?
O2 U2 N8 82.0(2) . . ?
O1 U2 N8 96.7(2) . . ?
N9 U2 N8 65.2(3) . . ?
O2 U2 N7 88.0(3) . . ?
O1 U2 N7 85.8(3) . . ?
N9 U2 N7 122.0(2) . . ?
N8 U2 N7 61.8(3) . . ?
O2 U2 I2 88.71(16) . . ?
O1 U2 I2 88.74(14) . . ?
N9 U2 I2 149.53(19) . . ?
N8 U2 I2 144.6(2) . . ?
N7 U2 I2 83.95(15) . . ?
O2 U2 I3 85.80(17) . . ?
O1 U2 I3 99.58(16) . . ?
N9 U2 I3 74.74(19) . . ?
N8 U2 I3 132.4(2) . . ?
N7 U2 I3 163.23(16) . . ?
I2 U2 I3 80.34(5) . . ?
O2 U3 N13 92.3(3) . . ?
O2 U3 N15 153.9(3) . . ?
N13 U3 N15 113.0(3) . . ?
O2 U3 N14 144.6(3) . . ?
N13 U3 N14 63.2(3) . . ?
N15 U3 N14 59.2(3) . . ?
O2 U3 N11 95.5(2) . . ?
N13 U3 N11 131.7(3) . . ?
N15 U3 N11 72.7(2) . . ?
N14 U3 N11 84.7(2) . . ?
O2 U3 N12 81.6(3) . . ?
N13 U3 N12 165.0(2) . . ?
N15 U3 N12 72.4(3) . . ?
N14 U3 N12 128.0(3) . . ?
N11 U3 N12 62.9(2) . . ?
O2 U3 N10 78.5(3) . . ?
N13 U3 N10 73.7(3) . . ?
N15 U3 N10 113.5(3) . . ?
N14 U3 N10 70.5(3) . . ?
N11 U3 N10 61.6(2) . . ?
N12 U3 N10 118.0(2) . . ?
O2 U3 I4 96.16(16) . . ?
N13 U3 I4 82.0(2) . . ?
N15 U3 I4 82.00(17) . . ?
N14 U3 I4 104.51(17) . . ?
N11 U3 I4 143.64(19) . . ?
N12 U3 I4 85.04(14) . . ?
N10 U3 I4 154.75(16) . . ?
U1 O1 U2 169.3(3) . . ?
U2 O2 U3 173.2(3) . . ?
C1 N1 C5 120.5(8) . . ?
C1 N1 U1 118.6(6) . . ?
C5 N1 U1 120.5(6) . . ?
C6 N2 C10 121.7(8) . . ?
C6 N2 U1 119.6(7) . . ?
C10 N2 U1 117.7(5) . . ?
C11 N3 C15 116.1(8) . . ?
C11 N3 U1 119.1(5) . . ?
C15 N3 U1 120.6(7) . . ?
C16 N4 C20 116.9(9) . . ?
C16 N4 U1 125.6(8) . . ?
C20 N4 U1 116.3(5) . . ?
C21 N5 C25 121.2(8) . . ?
C21 N5 U1 115.4(5) . . ?
C25 N5 U1 123.2(6) . . ?
C30 N6 C26 115.8(8) . . ?
C30 N6 U1 122.3(6) . . ?
C26 N6 U1 121.2(6) . . ?
C35 N7 C31 118.2(9) . . ?
C35 N7 U2 119.7(7) . . ?
C31 N7 U2 121.9(6) . . ?
C36 N8 C40 120.0(8) . . ?
C36 N8 U2 120.5(6) . . ?
C40 N8 U2 116.3(6) . . ?
C45 N9 C41 115.0(9) . . ?
C45 N9 U2 127.1(7) . . ?
C41 N9 U2 117.9(7) . . ?
C46 N10 C50 115.5(8) . . ?
C46 N10 U3 123.4(5) . . ?
C50 N10 U3 119.5(7) . . ?
C51 N11 C55 121.0(7) . . ?
C51 N11 U3 118.5(5) . . ?
C55 N11 U3 116.6(5) . . ?
C56 N12 C60 123.7(8) . . ?
C56 N12 U3 121.4(6) . . ?
C60 N12 U3 114.9(5) . . ?
C61 N13 C65 115.7(10) . . ?
C61 N13 U3 125.1(8) . . ?
C65 N13 U3 119.2(6) . . ?
C66 N14 C70 123.0(9) . . ?
C66 N14 U3 113.3(7) . . ?
C70 N14 U3 115.8(6) . . ?
C75 N15 C71 110.8(8) . . ?
C75 N15 U3 125.1(7) . . ?
C71 N15 U3 118.6(7) . . ?
N1 C1 C2 125.9(10) . . ?
C1 C2 C3 115.9(11) . . ?
C4 C3 C2 119.5(8) . . ?
C3 C4 C5 119.3(10) . . ?
N1 C5 C6 118.5(8) . . ?
N1 C5 C4 118.5(10) . . ?
C6 C5 C4 123.0(9) . . ?
N2 C6 C7 119.0(9) . . ?
N2 C6 C5 118.4(8) . . ?
C7 C6 C5 122.1(7) . . ?
C8 C7 C6 120.2(7) . . ?
C7 C8 C9 119.2(10) . . ?
C10 C9 C8 115.7(10) . . ?
N2 C10 C9 123.9(8) . . ?
N2 C10 C11 118.0(9) . . ?
C9 C10 C11 118.1(9) . . ?
N3 C11 C12 122.5(7) . . ?
N3 C11 C10 113.1(8) . . ?
C12 C11 C10 123.7(9) . . ?
C13 C12 C11 120.9(10) . . ?
C12 C13 C14 118.6(10) . . ?
C15 C14 C13 116.8(8) . . ?
N3 C15 C14 124.7(9) . . ?
N4 C16 C17 129.9(13) . . ?
C18 C17 C16 114.0(10) . . ?
C17 C18 C19 121.3(12) . . ?
C18 C19 C20 118.6(11) . . ?
N4 C20 C19 117.3(8) . . ?
N4 C20 C21 115.7(9) . . ?
C19 C20 C21 126.9(11) . . ?
N5 C21 C20 120.7(9) . . ?
N5 C21 C22 120.4(7) . . ?
C20 C21 C22 118.9(9) . . ?
C23 C22 C21 118.0(12) . . ?
C22 C23 C24 121.7(11) . . ?
C25 C24 C23 119.4(9) . . ?
N5 C25 C24 118.7(10) . . ?
N5 C25 C26 115.4(9) . . ?
C24 C25 C26 125.9(9) . . ?
C25 C26 C27 125.5(10) . . ?
C25 C26 N6 116.7(9) . . ?
C27 C26 N6 117.8(11) . . ?
C28 C27 C26 124.6(11) . . ?
C27 C28 C29 117.0(9) . . ?
C30 C29 C28 118.7(11) . . ?
C29 C30 N6 125.7(11) . . ?
C32 C31 N7 121.6(8) . . ?
C33 C32 C31 119.6(10) . . ?
C32 C33 C34 119.7(11) . . ?
C35 C34 C33 116.3(9) . . ?
N7 C35 C34 124.4(11) . . ?
N7 C35 C36 118.1(9) . . ?
C34 C35 C36 117.3(8) . . ?
N8 C36 C37 119.1(10) . . ?
N8 C36 C35 114.3(8) . . ?
C37 C36 C35 126.6(9) . . ?
C38 C37 C36 120.9(10) . . ?
C39 C38 C37 121.1(9) . . ?
C38 C39 C40 120.5(11) . . ?
N8 C40 C39 118.2(10) . . ?
N8 C40 C41 114.6(8) . . ?
C39 C40 C41 127.0(10) . . ?
N9 C41 C42 119.9(9) . . ?
N9 C41 C40 118.2(9) . . ?
C42 C41 C40 121.7(7) . . ?
C43 C42 C41 118.6(10) . . ?
C42 C43 C44 126.2(14) . . ?
C43 C44 C45 112.5(12) . . ?
N9 C45 C44 127.2(10) . . ?
N10 C46 C47 124.9(8) . . ?
C46 C47 C48 119.0(11) . . ?
C47 C48 C49 118.9(10) . . ?
C50 C49 C48 113.5(8) . . ?
N10 C50 C49 128.2(10) . . ?
N10 C50 C51 114.5(9) . . ?
C49 C50 C51 117.2(8) . . ?
N11 C51 C52 121.3(10) . . ?
N11 C51 C50 115.7(8) . . ?
C52 C51 C50 122.8(9) . . ?
C51 C52 C53 119.1(9) . . ?
C54 C53 C52 117.0(8) . . ?
C53 C54 C55 123.6(9) . . ?
N11 C55 C54 117.2(9) . . ?
N11 C55 C56 115.7(7) . . ?
C54 C55 C56 127.0(9) . . ?
N12 C56 C57 121.5(8) . . ?
N12 C56 C55 116.1(8) . . ?
C57 C56 C55 122.4(7) . . ?
C56 C57 C58 120.0(8) . . ?
C59 C58 C57 117.6(10) . . ?
C58 C59 C60 122.7(9) . . ?
N12 C60 C59 114.3(7) . . ?
N13 C61 C62 128.1(13) . . ?
C61 C62 C63 122.0(13) . . ?
C62 C63 C64 114.2(13) . . ?
C65 C64 C63 117.5(14) . . ?
N13 C65 C66 112.8(10) . . ?
N13 C65 C64 122.3(10) . . ?
C66 C65 C64 124.9(12) . . ?
N14 C66 C65 120.3(11) . . ?
N14 C66 C67 120.0(10) . . ?
C65 C66 C67 119.7(11) . . ?
C68 C67 C66 118.0(12) . . ?
C67 C68 C69 119.4(13) . . ?
C70 C69 C68 120.0(12) . . ?
C69 C70 N14 119.5(10) . . ?
C69 C70 C71 124.2(10) . . ?
N14 C70 C71 116.2(8) . . ?
C72 C71 C70 127.2(11) . . ?
C72 C71 N15 123.5(10) . . ?
C70 C71 N15 109.3(8) . . ?
C71 C72 C73 126.0(11) . . ?
C72 C73 C74 114.0(9) . . ?
C73 C74 C75 122.7(10) . . ?
C74 C75 N15 122.7(9) . . ?
C77 C76 N16 172.5(16) . . ?
N17 C78 C79 166(2) . . ?
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 O1 2.022(7) . ?
U1 N4 2.545(8) . ?
U1 N5 2.552(7) . ?
U1 N6 2.556(7) . ?
U1 N3 2.584(8) . ?
U1 N1 2.601(6) . ?
U1 N2 2.627(8) . ?
U1 I1 2.9833(15) . ?
U2 O2 2.070(8) . ?
U2 O1 2.162(7) . ?
U2 N9 2.557(9) . ?
U2 N8 2.599(7) . ?
U2 N7 2.651(8) . ?
U2 I2 3.0669(16) . ?
U2 I3 3.1193(12) . ?
U3 O2 2.093(8) . ?
U3 N13 2.545(8) . ?
U3 N15 2.555(9) . ?
U3 N14 2.567(9) . ?
U3 N11 2.568(6) . ?
U3 N12 2.568(7) . ?
U3 N10 2.588(9) . ?
U3 I4 3.0279(15) . ?
I8A I8B 0.528(5) . ?
I8C I8B 0.686(8) . ?
N1 C1 1.315(15) . ?
N1 C5 1.320(13) . ?
N2 C6 1.316(9) . ?
N2 C10 1.326(14) . ?
N3 C11 1.341(12) . ?
N3 C15 1.362(10) . ?
N4 C16 1.229(11) . ?
N4 C20 1.385(15) . ?
N5 C21 1.359(12) . ?
N5 C25 1.384(10) . ?
N6 C30 1.357(14) . ?
N6 C26 1.413(14) . ?
N7 C35 1.272(10) . ?
N7 C31 1.363(14) . ?
N8 C36 1.298(13) . ?
N8 C40 1.393(14) . ?
N9 C45 1.279(15) . ?
N9 C41 1.394(11) . ?
N10 C46 1.332(14) . ?
N10 C50 1.335(10) . ?
N11 C51 1.324(12) . ?
N11 C55 1.405(12) . ?
N12 C56 1.338(9) . ?
N12 C60 1.352(11) . ?
N13 C61 1.237(13) . ?
N13 C65 1.395(16) . ?
N14 C66 1.326(15) . ?
N14 C70 1.394(12) . ?
N15 C75 1.421(14) . ?
N15 C71 1.450(13) . ?
N16 C76 1.491(18) . ?
N17 C78 1.067(17) . ?
C1 C2 1.383(12) . ?
C2 C3 1.401(16) . ?
C3 C4 1.389(17) . ?
C4 C5 1.467(12) . ?
C5 C6 1.436(15) . ?
C6 C7 1.409(13) . ?
C7 C8 1.394(16) . ?
C8 C9 1.418(11) . ?
C9 C10 1.389(15) . ?
C10 C11 1.481(10) . ?
C11 C12 1.368(14) . ?
C12 C13 1.360(11) . ?
C13 C14 1.401(16) . ?
C14 C15 1.372(15) . ?
C16 C17 1.421(18) . ?
C17 C18 1.33(2) . ?
C18 C19 1.383(14) . ?
C19 C20 1.444(14) . ?
C20 C21 1.449(11) . ?
C21 C22 1.454(15) . ?
C22 C23 1.327(14) . ?
C23 C24 1.43(2) . ?
C24 C25 1.400(15) . ?
C25 C26 1.402(16) . ?
C26 C27 1.411(15) . ?
C27 C28 1.325(17) . ?
C28 C29 1.409(16) . ?
C29 C30 1.354(12) . ?
C31 C32 1.353(16) . ?
C32 C33 1.313(12) . ?
C33 C34 1.422(17) . ?
C34 C35 1.358(16) . ?
C35 C36 1.530(16) . ?
C36 C37 1.389(12) . ?
C37 C38 1.336(15) . ?
C38 C39 1.270(16) . ?
C39 C40 1.403(13) . ?
C40 C41 1.525(14) . ?
C41 C42 1.458(15) . ?
C42 C43 1.269(17) . ?
C43 C44 1.328(17) . ?
C44 C45 1.472(17) . ?
C46 C47 1.365(18) . ?
C47 C48 1.388(14) . ?
C48 C49 1.468(15) . ?
C49 C50 1.379(15) . ?
C50 C51 1.507(14) . ?
C51 C52 1.378(13) . ?
C52 C53 1.483(15) . ?
C53 C54 1.308(15) . ?
C54 C55 1.428(11) . ?
C55 C56 1.454(13) . ?
C56 C57 1.345(13) . ?
C57 C58 1.413(15) . ?
C58 C59 1.346(12) . ?
C59 C60 1.464(14) . ?
C61 C62 1.345(18) . ?
C62 C63 1.38(2) . ?
C63 C64 1.451(18) . ?
C64 C65 1.426(17) . ?
C65 C66 1.427(16) . ?
C66 C67 1.464(17) . ?
C67 C68 1.349(19) . ?
C68 C69 1.49(2) . ?
C69 C70 1.326(15) . ?
C70 C71 1.430(15) . ?
C71 C72 1.300(15) . ?
C72 C73 1.358(17) . ?
C73 C74 1.378(14) . ?
C74 C75 1.388(13) . ?
C76 C77 1.092(15) . ?
C78 C79 1.68(2) . ?
