#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008210.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_7008210
loop_
_publ_author_name
'Mehdoui, Thouraya'
'Berthet, Jean-Claude'
'Thuery, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 The distinct affinity of cyclopentadienyl ligands towards trivalent
 uranium over lanthanide ions. Evidence for cooperative ligation and
 back-bonding in the actinide complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1263
_journal_page_last               1272
_journal_paper_doi               10.1039/b419088b
_journal_year                    2005
_chemical_formula_sum            'C28 H36 I N2 U'
_chemical_formula_weight         765.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.450(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.3285(10)
_cell_length_b                   26.8832(17)
_cell_length_c                   16.9576(11)
_cell_measurement_reflns_used    55233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.03
_cell_volume                     8501.8(9)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.1475
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55233
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.942
_refine_diff_density_min         -4.886
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15807
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.1266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+119.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                9639
_reflns_number_total             15807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419088b.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.02399(6) 0.28304(4) 0.34564(6) 0.0452(3) Uani 1 1 d . . .
U2 U 0.25124(5) 0.56064(4) 0.48845(7) 0.0444(3) Uani 1 1 d . . .
U3 U 0.53724(6) 0.72256(4) 0.33697(6) 0.0456(3) Uani 1 1 d . . .
I1 I -0.03692(11) 0.22253(7) 0.17084(11) 0.0539(5) Uani 1 1 d . . .
I2 I 0.24552(12) 0.44284(7) 0.49407(12) 0.0563(5) Uani 1 1 d . . .
I3 I 0.48071(11) 0.77943(7) 0.15777(12) 0.0572(5) Uani 1 1 d . . .
N1A N -0.0974(10) 0.2462(8) 0.3545(13) 0.040(5) Uani 1 1 d . . .
N2A N 0.1338(13) 0.3006(8) 0.2932(14) 0.050(6) Uani 1 1 d . . .
N1B N 0.1051(12) 0.5473(8) 0.4351(13) 0.042(5) Uani 1 1 d . . .
N2B N 0.3954(12) 0.5437(7) 0.5490(13) 0.044(5) Uani 1 1 d . . .
N1C N 0.6449(11) 0.6975(9) 0.2868(14) 0.046(5) Uani 1 1 d . . .
N2C N 0.4102(12) 0.7577(8) 0.3381(14) 0.047(6) Uani 1 1 d . . .
C1B C 0.2768(14) 0.5732(12) 0.6678(18) 0.054(7) Uani 1 1 d . . .
C1A C -0.0351(14) 0.3769(10) 0.262(2) 0.052(7) Uani 1 1 d . . .
C1C C 0.6004(15) 0.8112(13) 0.4326(15) 0.057(8) Uani 1 1 d . . .
C2C C 0.6589(14) 0.7816(11) 0.4354(17) 0.053(7) Uani 1 1 d . . .
H2C H 0.6915 0.7891 0.4112 0.064 Uiso 1 1 calc R . .
C2B C 0.2053(17) 0.5928(12) 0.6163(19) 0.060(8) Uani 1 1 d U . .
H2B H 0.1618 0.5800 0.6132 0.071 Uiso 1 1 calc R . .
C2A C 0.0355(19) 0.3841(13) 0.321(2) 0.071(9) Uani 1 1 d U . .
H2A H 0.0752 0.3908 0.3085 0.085 Uiso 1 1 calc R . .
C3B C 0.2151(15) 0.6344(10) 0.572(2) 0.058(8) Uani 1 1 d . . .
H3B H 0.1785 0.6539 0.5340 0.070 Uiso 1 1 calc R . .
C3A C 0.0348(14) 0.3791(11) 0.4047(18) 0.054(8) Uani 1 1 d . . .
H3A H 0.0730 0.3856 0.4565 0.065 Uiso 1 1 calc R . .
C3C C 0.6578(15) 0.7379(13) 0.4824(18) 0.061(9) Uani 1 1 d . . .
H3C H 0.6900 0.7117 0.4931 0.074 Uiso 1 1 calc R . .
C4C C 0.6028(18) 0.7399(12) 0.5097(17) 0.063(9) Uani 1 1 d . . .
H4C H 0.5914 0.7159 0.5418 0.076 Uiso 1 1 calc R . .
C4B C 0.2861(16) 0.6418(10) 0.595(2) 0.062(8) Uani 1 1 d . . .
H4B H 0.3058 0.6679 0.5755 0.074 Uiso 1 1 calc R . .
C4A C -0.0316(17) 0.3631(10) 0.395(3) 0.064(9) Uani 1 1 d . . .
H4A H -0.0435 0.3541 0.4411 0.077 Uiso 1 1 calc R . .
C5C C 0.5659(13) 0.7862(9) 0.4794(15) 0.040(6) Uani 1 1 d U . .
H5C H 0.5265 0.7977 0.4888 0.049 Uiso 1 1 calc R . .
C5B C 0.3249(15) 0.6050(9) 0.6504(17) 0.049(7) Uani 1 1 d . . .
H5B H 0.3745 0.6015 0.6727 0.059 Uiso 1 1 calc R . .
C5A C -0.0786(17) 0.3619(10) 0.311(2) 0.061(9) Uani 1 1 d . . .
H5A H -0.1270 0.3537 0.2898 0.074 Uiso 1 1 calc R . .
C6B C 0.2962(16) 0.5335(11) 0.7401(18) 0.052(7) Uani 1 1 d . . .
C6A C -0.0647(16) 0.3897(12) 0.169(2) 0.063(8) Uani 1 1 d . . .
C6C C 0.5901(16) 0.8666(11) 0.4058(18) 0.054(7) Uani 1 1 d . . .
C7C C 0.6261(16) 0.8770(13) 0.341(2) 0.067(9) Uani 1 1 d . . .
H7C1 H 0.6752 0.8663 0.3663 0.100 Uiso 1 1 calc R . .
H7C2 H 0.6243 0.9120 0.3295 0.100 Uiso 1 1 calc R . .
H7C3 H 0.6010 0.8592 0.2890 0.100 Uiso 1 1 calc R . .
C7B C 0.3131(18) 0.5595(13) 0.824(2) 0.071(9) Uani 1 1 d U . .
H7B1 H 0.3236 0.5353 0.8690 0.107 Uiso 1 1 calc R . .
H7B2 H 0.2726 0.5791 0.8206 0.107 Uiso 1 1 calc R . .
H7B3 H 0.3539 0.5808 0.8361 0.107 Uiso 1 1 calc R . .
C7A C -0.0781(17) 0.4451(12) 0.159(2) 0.064(8) Uani 1 1 d U . .
H7A1 H -0.1008 0.4559 0.1957 0.096 Uiso 1 1 calc R . .
H7A2 H -0.1087 0.4523 0.1001 0.096 Uiso 1 1 calc R . .
H7A3 H -0.0333 0.4622 0.1738 0.096 Uiso 1 1 calc R . .
C8C C 0.5088(15) 0.8780(10) 0.3607(19) 0.056(8) Uani 1 1 d . . .
H8C1 H 0.4886 0.8597 0.3079 0.084 Uiso 1 1 calc R . .
H8C2 H 0.5020 0.9130 0.3488 0.084 Uiso 1 1 calc R . .
H8C3 H 0.4854 0.8684 0.3976 0.084 Uiso 1 1 calc R . .
C8A C -0.1414(14) 0.3636(9) 0.120(2) 0.055(8) Uani 1 1 d . . .
H8A1 H -0.1382 0.3291 0.1355 0.082 Uiso 1 1 calc R . .
H8A2 H -0.1550 0.3663 0.0587 0.082 Uiso 1 1 calc R . .
H8A3 H -0.1766 0.3797 0.1352 0.082 Uiso 1 1 calc R . .
C8B C 0.2300(16) 0.4985(12) 0.722(2) 0.062(8) Uani 1 1 d . . .
H8B1 H 0.2440 0.4711 0.7621 0.093 Uiso 1 1 calc R . .
H8B2 H 0.2132 0.4860 0.6647 0.093 Uiso 1 1 calc R . .
H8B3 H 0.1924 0.5169 0.7298 0.093 Uiso 1 1 calc R . .
C9A C -0.0147(16) 0.3722(12) 0.1293(19) 0.062(8) Uani 1 1 d . . .
H9A1 H 0.0297 0.3902 0.1538 0.092 Uiso 1 1 calc R . .
H9A2 H -0.0362 0.3779 0.0684 0.092 Uiso 1 1 calc R . .
H9A3 H -0.0056 0.3373 0.1401 0.092 Uiso 1 1 calc R . .
C9B C 0.3577(16) 0.5024(11) 0.7390(18) 0.055(8) Uani 1 1 d . . .
H9B1 H 0.4010 0.5217 0.7606 0.083 Uiso 1 1 calc R . .
H9B2 H 0.3478 0.4921 0.6811 0.083 Uiso 1 1 calc R . .
H9B3 H 0.3634 0.4735 0.7745 0.083 Uiso 1 1 calc R . .
C10C C 0.4787(17) 0.6266(10) 0.263(2) 0.054(8) Uani 1 1 d . . .
C10A C 0.0972(13) 0.1982(11) 0.4520(19) 0.053(7) Uani 1 1 d . . .
C10B C 0.2235(13) 0.5650(10) 0.3079(18) 0.046(7) Uani 1 1 d . . .
C11A C 0.0568(17) 0.2229(11) 0.4917(17) 0.057(8) Uani 1 1 d . . .
H11A H 0.0176 0.2091 0.4989 0.068 Uiso 1 1 calc R . .
C11B C 0.1822(15) 0.6004(11) 0.3209(17) 0.055(8) Uani 1 1 d . . .
H11B H 0.1323 0.5998 0.2960 0.066 Uiso 1 1 calc R . .
C11C C 0.4425(17) 0.6447(11) 0.3187(19) 0.059(8) Uani 1 1 d U . .
H11C H 0.3945 0.6538 0.2994 0.071 Uiso 1 1 calc R . .
C12A C 0.0843(16) 0.2724(10) 0.5197(16) 0.051(7) Uani 1 1 d . . .
H12A H 0.0675 0.2950 0.5488 0.061 Uiso 1 1 calc R . .
C12B C 0.2224(18) 0.6385(11) 0.376(2) 0.066(9) Uani 1 1 d . . .
H12B H 0.2055 0.6661 0.3953 0.079 Uiso 1 1 calc R . .
C12C C 0.4917(18) 0.6459(12) 0.404(2) 0.066(9) Uani 1 1 d U . .
H12C H 0.4821 0.6558 0.4511 0.080 Uiso 1 1 calc R . .
C13A C 0.1395(15) 0.2792(11) 0.4952(18) 0.054(7) Uani 1 1 d U . .
H13A H 0.1664 0.3082 0.5030 0.065 Uiso 1 1 calc R . .
C13B C 0.2942(18) 0.6249(12) 0.395(2) 0.063(8) Uani 1 1 d U . .
H13B H 0.3342 0.6427 0.4307 0.076 Uiso 1 1 calc R . .
C13C C 0.5550(16) 0.6305(10) 0.4068(19) 0.057(8) Uani 1 1 d . . .
H13C H 0.5972 0.6291 0.4560 0.069 Uiso 1 1 calc R . .
C14C C 0.5481(11) 0.6161(10) 0.3196(14) 0.038(6) Uani 1 1 d . . .
H14C H 0.5839 0.6024 0.3054 0.045 Uiso 1 1 calc R . .
C14A C 0.1497(14) 0.2352(10) 0.4558(16) 0.045(6) Uani 1 1 d U . .
H14A H 0.1854 0.2307 0.4351 0.054 Uiso 1 1 calc R . .
C14B C 0.2959(13) 0.5810(10) 0.3528(18) 0.053(8) Uani 1 1 d . . .
H14B H 0.3367 0.5650 0.3535 0.063 Uiso 1 1 calc R . .
C15B C 0.1970(13) 0.5213(10) 0.2406(15) 0.042(6) Uani 1 1 d . . .
C15C C 0.4419(15) 0.6129(10) 0.167(2) 0.055(8) Uani 1 1 d . . .
C15A C 0.0890(15) 0.1446(11) 0.4277(18) 0.052(7) Uani 1 1 d . . .
C16C C 0.3719(17) 0.6392(12) 0.126(2) 0.074(10) Uani 1 1 d . . .
H16A H 0.3802 0.6742 0.1235 0.111 Uiso 1 1 calc R . .
H16B H 0.3432 0.6335 0.1580 0.111 Uiso 1 1 calc R . .
H16C H 0.3472 0.6268 0.0682 0.111 Uiso 1 1 calc R . .
C16B C 0.2590(15) 0.4842(11) 0.257(2) 0.061(8) Uani 1 1 d . . .
H16D H 0.2749 0.4715 0.3146 0.091 Uiso 1 1 calc R . .
H16E H 0.2980 0.5008 0.2499 0.091 Uiso 1 1 calc R . .
H16F H 0.2426 0.4572 0.2169 0.091 Uiso 1 1 calc R . .
C16A C 0.1299(17) 0.1136(13) 0.5087(18) 0.069(9) Uani 1 1 d . . .
H16G H 0.1803 0.1203 0.5284 0.103 Uiso 1 1 calc R . .
H16H H 0.1212 0.0789 0.4955 0.103 Uiso 1 1 calc R . .
H16I H 0.1137 0.1224 0.5529 0.103 Uiso 1 1 calc R . .
C17B C 0.1314(14) 0.4970(12) 0.2466(17) 0.053(7) Uani 1 1 d . . .
H17A H 0.0955 0.5219 0.2393 0.080 Uiso 1 1 calc R . .
H17B H 0.1448 0.4816 0.3019 0.080 Uiso 1 1 calc R . .
H17C H 0.1125 0.4723 0.2024 0.080 Uiso 1 1 calc R . .
C17C C 0.4929(14) 0.6259(11) 0.1238(19) 0.057(8) Uani 1 1 d . . .
H17D H 0.4695 0.6196 0.0632 0.086 Uiso 1 1 calc R . .
H17E H 0.5354 0.6059 0.1478 0.086 Uiso 1 1 calc R . .
H17F H 0.5058 0.6605 0.1331 0.086 Uiso 1 1 calc R . .
C17A C 0.1283(16) 0.1340(13) 0.3663(16) 0.063(9) Uani 1 1 d . . .
H17G H 0.1035 0.1506 0.3124 0.095 Uiso 1 1 calc R . .
H17H H 0.1287 0.0988 0.3566 0.095 Uiso 1 1 calc R . .
H17I H 0.1767 0.1460 0.3923 0.095 Uiso 1 1 calc R . .
C18A C 0.0119(13) 0.1287(11) 0.3855(19) 0.055(7) Uani 1 1 d . . .
H18A H -0.0088 0.1281 0.4274 0.082 Uiso 1 1 calc R . .
H18B H 0.0093 0.0961 0.3613 0.082 Uiso 1 1 calc R . .
H18C H -0.0139 0.1519 0.3407 0.082 Uiso 1 1 calc R . .
C18B C 0.1784(17) 0.5469(12) 0.1518(19) 0.066(8) Uani 1 1 d U . .
H18D H 0.1719 0.5220 0.1088 0.099 Uiso 1 1 calc R . .
H18E H 0.2168 0.5687 0.1552 0.099 Uiso 1 1 calc R . .
H18F H 0.1350 0.5658 0.1368 0.099 Uiso 1 1 calc R . .
C19C C 0.6502(17) 0.7069(12) 0.2090(17) 0.063(9) Uani 1 1 d . . .
H19C H 0.6156 0.7266 0.1684 0.075 Uiso 1 1 calc R . .
C19A C -0.1433(14) 0.2133(11) 0.301(2) 0.061(8) Uani 1 1 d . . .
H19A H -0.1378 0.2052 0.2510 0.073 Uiso 1 1 calc R . .
C19B C 0.0661(14) 0.5049(10) 0.424(2) 0.055(8) Uani 1 1 d . . .
H19B H 0.0908 0.4749 0.4381 0.066 Uiso 1 1 calc R . .
C20C C 0.7032(18) 0.6885(14) 0.1908(19) 0.068(10) Uani 1 1 d . . .
H20C H 0.7068 0.6980 0.1399 0.082 Uiso 1 1 calc R . .
C20A C -0.1988(19) 0.1903(14) 0.317(2) 0.076(10) Uani 1 1 d U . .
H20A H -0.2286 0.1677 0.2769 0.091 Uiso 1 1 calc R . .
C20B C -0.0054(18) 0.5035(14) 0.394(2) 0.071(9) Uani 1 1 d U . .
H20B H -0.0282 0.4732 0.3913 0.086 Uiso 1 1 calc R . .
C21B C -0.046(2) 0.5455(14) 0.366(2) 0.080(10) Uani 1 1 d U . .
H21B H -0.0956 0.5446 0.3420 0.096 Uiso 1 1 calc R . .
C21A C -0.2099(17) 0.2007(12) 0.390(2) 0.063(8) Uani 1 1 d U . .
H21A H -0.2458 0.1854 0.4023 0.075 Uiso 1 1 calc R . .
C21C C 0.7490(17) 0.6583(13) 0.241(2) 0.066(9) Uani 1 1 d . . .
H21C H 0.7836 0.6454 0.2234 0.079 Uiso 1 1 calc R . .
C22A C -0.1634(14) 0.2358(9) 0.4448(19) 0.046(7) Uani 1 1 d . . .
H22A H -0.1687 0.2453 0.4947 0.055 Uiso 1 1 calc R . .
C22B C -0.0081(15) 0.5890(11) 0.3766(18) 0.056(8) Uani 1 1 d . . .
H22B H -0.0326 0.6188 0.3575 0.068 Uiso 1 1 calc R . .
C22C C 0.7499(14) 0.6442(10) 0.3172(16) 0.045(6) Uani 1 1 d . . .
H22C H 0.7831 0.6215 0.3526 0.054 Uiso 1 1 calc R . .
C23C C 0.6975(11) 0.6660(11) 0.3396(14) 0.045(7) Uani 1 1 d . . .
H23C H 0.6980 0.6588 0.3935 0.054 Uiso 1 1 calc R . .
C23A C -0.1092(16) 0.2565(10) 0.425(2) 0.055(8) Uani 1 1 d . . .
H23A H -0.0787 0.2793 0.4640 0.066 Uiso 1 1 calc R . .
C23B C 0.0660(16) 0.5890(9) 0.4154(18) 0.056(8) Uani 1 1 d . . .
H23B H 0.0897 0.6194 0.4283 0.067 Uiso 1 1 calc R . .
C24C C 0.3621(13) 0.7831(10) 0.274(2) 0.057(8) Uani 1 1 d . . .
H24C H 0.3717 0.7908 0.2265 0.068 Uiso 1 1 calc R . .
C24A C 0.1408(15) 0.2796(10) 0.2234(18) 0.052(7) Uani 1 1 d . . .
H24A H 0.1056 0.2576 0.1894 0.063 Uiso 1 1 calc R . .
C24B C 0.4412(15) 0.5829(11) 0.5701(18) 0.053(8) Uani 1 1 d . . .
H24B H 0.4215 0.6147 0.5606 0.064 Uiso 1 1 calc R . .
C25A C 0.1975(17) 0.2896(13) 0.202(2) 0.068(9) Uani 1 1 d U . .
H25A H 0.2009 0.2743 0.1541 0.081 Uiso 1 1 calc R . .
C25B C 0.5137(17) 0.5790(12) 0.604(2) 0.064(8) Uani 1 1 d U . .
H25B H 0.5428 0.6071 0.6150 0.077 Uiso 1 1 calc R . .
C25C C 0.2976(19) 0.7986(13) 0.277(2) 0.071(9) Uani 1 1 d U . .
H25C H 0.2630 0.8143 0.2298 0.086 Uiso 1 1 calc R . .
C26B C 0.5431(18) 0.5307(12) 0.621(2) 0.063(8) Uani 1 1 d U . .
H26B H 0.5925 0.5259 0.6456 0.076 Uiso 1 1 calc R . .
C26A C 0.2505(13) 0.3234(12) 0.252(2) 0.060(8) Uani 1 1 d . . .
H26A H 0.2881 0.3322 0.2366 0.072 Uiso 1 1 calc R . .
C26C C 0.2864(16) 0.7901(12) 0.3502(19) 0.060(8) Uani 1 1 d U . .
H26C H 0.2447 0.8015 0.3544 0.072 Uiso 1 1 calc R . .
C27A C 0.2455(14) 0.3431(11) 0.3234(17) 0.048(7) Uani 1 1 d . . .
H27A H 0.2808 0.3641 0.3598 0.058 Uiso 1 1 calc R . .
C27B C 0.4982(16) 0.4922(12) 0.6023(19) 0.057(7) Uani 1 1 d U . .
H27B H 0.5173 0.4603 0.6143 0.069 Uiso 1 1 calc R . .
C27C C 0.3392(17) 0.7636(11) 0.421(2) 0.065(9) Uani 1 1 d . . .
H27C H 0.3325 0.7558 0.4704 0.078 Uiso 1 1 calc R . .
C28B C 0.4246(15) 0.4975(10) 0.5654(17) 0.050(7) Uani 1 1 d . . .
H28B H 0.3952 0.4696 0.5518 0.060 Uiso 1 1 calc R . .
C28A C 0.1861(16) 0.3306(10) 0.3401(16) 0.050(7) Uani 1 1 d . . .
H28A H 0.1829 0.3447 0.3885 0.060 Uiso 1 1 calc R . .
C28C C 0.4005(15) 0.7504(10) 0.4094(18) 0.051(7) Uani 1 1 d . . .
H28C H 0.4374 0.7353 0.4552 0.062 Uiso 1 1 calc R . .
C18C C 0.4320(18) 0.5536(12) 0.168(2) 0.080(11) Uani 1 1 d . . .
H18G H 0.3953 0.5433 0.1143 0.120 Uiso 1 1 calc R . .
H18H H 0.4184 0.5446 0.2142 0.120 Uiso 1 1 calc R . .
H18I H 0.4764 0.5376 0.1758 0.120 Uiso 1 1 calc R . .
C9C C 0.6271(16) 0.8979(12) 0.4856(19) 0.065(9) Uani 1 1 d . . .
H9C1 H 0.6026 0.8941 0.5234 0.097 Uiso 1 1 calc R . .
H9C2 H 0.6261 0.9322 0.4695 0.097 Uiso 1 1 calc R . .
H9C3 H 0.6759 0.8872 0.5144 0.097 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'
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
N1A U1 N2A 162.0(6) . . ?
N1A U1 I1 80.8(4) . . ?
N2A U1 I1 81.4(5) . . ?
N2B U2 N1B 162.7(6) . . ?
N2B U2 I2 82.5(4) . . ?
N1B U2 I2 80.4(4) . . ?
N1C U3 N2C 163.0(6) . . ?
N1C U3 I3 81.4(5) . . ?
N2C U3 I3 81.9(5) . . ?
C19A N1A C23A 115(2) . . ?
C19A N1A U1 127.4(17) . . ?
C23A N1A U1 117.5(17) . . ?
C28A N2A C24A 116(2) . . ?
C28A N2A U1 118.3(16) . . ?
C24A N2A U1 125.9(18) . . ?
C23B N1B C19B 114(2) . . ?
C23B N1B U2 115.3(16) . . ?
C19B N1B U2 130.3(17) . . ?
C24B N2B C28B 117(2) . . ?
C24B N2B U2 119.5(16) . . ?
C28B N2B U2 123.1(18) . . ?
C23C N1C C19C 113(2) . . ?
C23C N1C U3 117.3(14) . . ?
C19C N1C U3 128.8(19) . . ?
C28C N2C C24C 120(2) . . ?
C28C N2C U3 116.0(17) . . ?
C24C N2C U3 124.1(18) . . ?
C5B C1B C2B 105(3) . . ?
C5B C1B C6B 127(2) . . ?
C2B C1B C6B 127(3) . . ?
C2A C1A C6A 127(3) . . ?
C2A C1A C5A 107(3) . . ?
C6A C1A C5A 125(3) . . ?
C2C C1C C5C 108(3) . . ?
C2C C1C C6C 124(3) . . ?
C5C C1C C6C 125(3) . . ?
C1C C2C C3C 106(3) . . ?
C3B C2B C1B 107(3) . . ?
C1A C2A C3A 107(3) . . ?
C4B C3B C2B 109(3) . . ?
C4A C3A C2A 108(3) . . ?
C4C C3C C2C 111(3) . . ?
C3C C4C C5C 107(3) . . ?
C3B C4B C5B 110(3) . . ?
C5A C4A C3A 112(3) . . ?
C1C C5C C4C 108(2) . . ?
C4B C5B C1B 109(3) . . ?
C4A C5A C1A 105(3) . . ?
C7B C6B C9B 113(3) . . ?
C7B C6B C1B 109(2) . . ?
C9B C6B C1B 109(2) . . ?
C7B C6B C8B 108(2) . . ?
C9B C6B C8B 108(2) . . ?
C1B C6B C8B 109(2) . . ?
C1A C6A C9A 110(3) . . ?
C1A C6A C7A 109(3) . . ?
C9A C6A C7A 112(3) . . ?
C1A C6A C8A 111(2) . . ?
C9A C6A C8A 108(3) . . ?
C7A C6A C8A 106(2) . . ?
C9C C6C C1C 108(2) . . ?
C9C C6C C8C 112(2) . . ?
C1C C6C C8C 109(2) . . ?
C9C C6C C7C 109(3) . . ?
C1C C6C C7C 109(2) . . ?
C8C C6C C7C 109(2) . . ?
C14C C10C C11C 105(2) . . ?
C14C C10C C15C 128(2) . . ?
C11C C10C C15C 126(3) . . ?
C11A C10A C14A 102(2) . . ?
C11A C10A C15A 124(3) . . ?
C14A C10A C15A 133(3) . . ?
C11B C10B C14B 106(3) . . ?
C11B C10B C15B 126(2) . . ?
C14B C10B C15B 126(2) . . ?
C10A C11A C12A 111(3) . . ?
C10B C11B C12B 113(3) . . ?
C12C C11C C10C 110(3) . . ?
C13A C12A C11A 106(3) . . ?
C11B C12B C13B 104(3) . . ?
C13C C12C C11C 108(3) . . ?
C12A C13A C14A 109(3) . . ?
C14B C13B C12B 110(3) . . ?
C12C C13C C14C 110(3) . . ?
C10C C14C C13C 108(2) . . ?
C13A C14A C10A 111(2) . . ?
C13B C14B C10B 107(3) . . ?
C17B C15B C16B 113(2) . . ?
C17B C15B C18B 112(2) . . ?
C16B C15B C18B 109(2) . . ?
C17B C15B C10B 109.1(19) . . ?
C16B C15B C10B 109(2) . . ?
C18B C15B C10B 105(2) . . ?
C16C C15C C10C 111(3) . . ?
C16C C15C C17C 111(2) . . ?
C10C C15C C17C 108(2) . . ?
C16C C15C C18C 112(3) . . ?
C10C C15C C18C 104(2) . . ?
C17C C15C C18C 110(3) . . ?
C10A C15A C18A 113(2) . . ?
C10A C15A C16A 108(3) . . ?
C18A C15A C16A 111(2) . . ?
C10A C15A C17A 109(3) . . ?
C18A C15A C17A 110(2) . . ?
C16A C15A C17A 105(2) . . ?
C20C C19C N1C 122(3) . . ?
N1A C19A C20A 124(3) . . ?
C20B C19B N1B 124(3) . . ?
C21C C20C C19C 122(3) . . ?
C21A C20A C19A 121(3) . . ?
C19B C20B C21B 121(3) . . ?
C20B C21B C22B 116(3) . . ?
C20A C21A C22A 115(3) . . ?
C20C C21C C22C 123(3) . . ?
C23A C22A C21A 120(3) . . ?
C21B C22B C23B 121(3) . . ?
C21C C22C C23C 115(3) . . ?
N1C C23C C22C 124(2) . . ?
N1A C23A C22A 125(3) . . ?
N1B C23B C22B 123(2) . . ?
N2C C24C C25C 122(3) . . ?
N2A C24A C25A 123(3) . . ?
C25B C24B N2B 125(3) . . ?
C24A C25A C26A 119(3) . . ?
C24B C25B C26B 117(3) . . ?
C26C C25C C24C 119(3) . . ?
C27B C26B C25B 118(3) . . ?
C27A C26A C25A 119(3) . . ?
C25C C26C C27C 120(3) . . ?
C26A C27A C28A 118(3) . . ?
C26B C27B C28B 123(3) . . ?
C28C C27C C26C 115(3) . . ?
N2B C28B C27B 120(3) . . ?
N2A C28A C27A 126(2) . . ?
N2C C28C C27C 124(3) . . ?
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 C13A 2.69(3) . ?
U1 C4A 2.72(3) . ?
U1 N1A 2.72(2) . ?
U1 C12A 2.72(2) . ?
U1 C3A 2.75(3) . ?
U1 N2A 2.75(2) . ?
U1 C2A 2.77(3) . ?
U1 C14A 2.81(3) . ?
U1 C11A 2.81(3) . ?
U1 C5A 2.87(3) . ?
U1 C1A 2.91(3) . ?
U1 C10A 2.92(3) . ?
U1 I1 3.169(2) . ?
U2 C3B 2.71(3) . ?
U2 C13B 2.71(3) . ?
U2 N2B 2.73(2) . ?
U2 C12B 2.73(3) . ?
U2 C4B 2.74(3) . ?
U2 N1B 2.76(2) . ?
U2 C2B 2.82(3) . ?
U2 C5B 2.82(3) . ?
U2 C11B 2.83(3) . ?
U2 C14B 2.84(3) . ?
U2 C10B 2.89(3) . ?
U2 C1B 2.89(3) . ?
U2 I2 3.1718(19) . ?
U3 C12C 2.69(3) . ?
U3 C13C 2.70(3) . ?
U3 C3C 2.73(3) . ?
U3 N1C 2.729(18) . ?
U3 C4C 2.73(3) . ?
U3 N2C 2.76(2) . ?
U3 C11C 2.78(3) . ?
U3 C5C 2.83(2) . ?
U3 C2C 2.85(3) . ?
U3 C1C 2.88(3) . ?
U3 C14C 2.89(3) . ?
U3 C10C 2.91(3) . ?
U3 I3 3.180(2) . ?
N1A C19A 1.34(3) . ?
N1A C23A 1.34(3) . ?
N2A C28A 1.32(4) . ?
N2A C24A 1.37(3) . ?
N1B C23B 1.34(3) . ?
N1B C19B 1.36(3) . ?
N2B C24B 1.36(4) . ?
N2B C28B 1.36(3) . ?
N1C C23C 1.38(3) . ?
N1C C19C 1.39(3) . ?
N2C C28C 1.31(3) . ?
N2C C24C 1.32(3) . ?
C1B C5B 1.42(4) . ?
C1B C2B 1.46(4) . ?
C1B C6B 1.55(4) . ?
C1A C2A 1.40(4) . ?
C1A C6A 1.48(4) . ?
C1A C5A 1.50(4) . ?
C1C C2C 1.42(4) . ?
C1C C5C 1.42(4) . ?
C1C C6C 1.55(4) . ?
C2C C3C 1.42(4) . ?
C2B C3B 1.40(4) . ?
C2A C3A 1.43(4) . ?
C3B C4B 1.35(4) . ?
C3A C4A 1.36(4) . ?
C3C C4C 1.37(4) . ?
C4C C5C 1.44(4) . ?
C4B C5B 1.38(4) . ?
C4A C5A 1.36(5) . ?
C6B C7B 1.50(4) . ?
C6B C9B 1.51(3) . ?
C6B C8B 1.57(4) . ?
C6A C9A 1.50(4) . ?
C6A C7A 1.51(4) . ?
C6A C8A 1.61(4) . ?
C6C C9C 1.52(4) . ?
C6C C8C 1.55(4) . ?
C6C C7C 1.56(4) . ?
C10C C14C 1.38(4) . ?
C10C C11C 1.49(4) . ?
C10C C15C 1.53(4) . ?
C10A C11A 1.42(4) . ?
C10A C14A 1.44(4) . ?
C10A C15A 1.49(4) . ?
C10B C11B 1.34(4) . ?
C10B C14B 1.43(3) . ?
C10B C15B 1.58(4) . ?
C11A C12A 1.45(4) . ?
C11B C12B 1.41(4) . ?
C11C C12C 1.40(4) . ?
C12A C13A 1.36(4) . ?
C12B C13B 1.41(4) . ?
C12C C13C 1.34(4) . ?
C13A C14A 1.41(4) . ?
C13B C14B 1.39(4) . ?
C13C C14C 1.48(4) . ?
C15B C17B 1.52(3) . ?
C15B C16B 1.54(4) . ?
C15B C18B 1.56(4) . ?
C15C C16C 1.49(4) . ?
C15C C17C 1.54(3) . ?
C15C C18C 1.61(4) . ?
C15A C18A 1.50(4) . ?
C15A C16A 1.54(4) . ?
C15A C17A 1.57(4) . ?
C19C C20C 1.33(4) . ?
C19A C20A 1.40(4) . ?
C19B C20B 1.34(4) . ?
C20C C21C 1.27(4) . ?
C20A C21A 1.38(4) . ?
C20B C21B 1.36(5) . ?
C21B C22B 1.37(4) . ?
C21A C22A 1.39(4) . ?
C21C C22C 1.35(4) . ?
C22A C23A 1.39(3) . ?
C22B C23B 1.38(4) . ?
C22C C23C 1.40(3) . ?
C24C C25C 1.39(4) . ?
C24A C25A 1.37(4) . ?
C24B C25B 1.36(4) . ?
C25A C26A 1.41(4) . ?
C25B C26B 1.41(4) . ?
C25C C26C 1.37(4) . ?
C26B C27B 1.33(4) . ?
C26A C27A 1.36(4) . ?
C26C C27C 1.44(4) . ?
C27A C28A 1.39(4) . ?
C27B C28B 1.38(4) . ?
C27C C28C 1.38(4) . ?
