# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'James M Boncella'
'Robyn L Gdula'
'Trevor W. Hayton'
'Brian L Scott'
'Liam P Spencer'

_publ_contact_author_name        'James M Boncella'
_publ_contact_author_email       BONCELLA@LANL.GOV

_publ_section_title              
;
Synthesis and Reactivity of Bis(imido) Uranium(VI)
Cyclopentadienyl Complexes
;

# Attachment 'Cp2UNtBu2.cif'

data_apx147
_database_code_depnum_ccdc_archive 'CCDC 684723'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 N2 U'
_chemical_formula_weight         510.45

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   9.0621(14)
_cell_length_b                   14.759(2)
_cell_length_c                   28.152(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.384(3)
_cell_angle_gamma                90.00
_cell_volume                     3764.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    141(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    8.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1963
_exptl_absorpt_correction_T_max  0.7820
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      141(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38151
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.68
_reflns_number_total             7898
_reflns_number_gt                4525
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7898
_refine_ls_number_parameters     382
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.64966(4) 0.27131(3) 0.103365(13) 0.02381(11) Uani 1 1 d . . .
U2 U 0.16650(4) 0.69128(3) 0.150825(13) 0.02620(11) Uani 1 1 d . . .
N1 N 0.7518(8) 0.1607(5) 0.0886(2) 0.0257(19) Uani 1 1 d . . .
N2 N 0.5151(8) 0.2864(5) 0.0499(3) 0.0241(19) Uani 1 1 d . A .
N3 N 0.0340(8) 0.6973(5) 0.2032(3) 0.029(2) Uani 1 1 d . . .
N4 N 0.2822(8) 0.8012(5) 0.1572(3) 0.0247(19) Uani 1 1 d . . .
C1 C 0.8251(11) 0.0772(7) 0.0748(4) 0.037(3) Uani 1 1 d . . .
C2 C 0.8262(13) 0.0098(7) 0.1153(4) 0.061(4) Uani 1 1 d . . .
H2A H 0.7265 -0.0052 0.1230 0.091 Uiso 1 1 calc R . .
H2B H 0.8755 0.0359 0.1425 0.091 Uiso 1 1 calc R . .
H2C H 0.8773 -0.0440 0.1059 0.091 Uiso 1 1 calc R . .
C3 C 0.9853(12) 0.0985(8) 0.0628(4) 0.063(4) Uani 1 1 d . . .
H3A H 0.9869 0.1414 0.0372 0.095 Uiso 1 1 calc R . .
H3B H 1.0342 0.0439 0.0535 0.095 Uiso 1 1 calc R . .
H3C H 1.0353 0.1238 0.0902 0.095 Uiso 1 1 calc R . .
C4 C 0.7451(14) 0.0378(9) 0.0307(4) 0.069(4) Uani 1 1 d . . .
H4A H 0.7461 0.0814 0.0054 0.103 Uiso 1 1 calc R . .
H4B H 0.6449 0.0237 0.0382 0.103 Uiso 1 1 calc R . .
H4C H 0.7945 -0.0164 0.0209 0.103 Uiso 1 1 calc R . .
C5 C 0.4035(10) 0.2923(7) 0.0113(3) 0.027(2) Uani 1 1 d D . .
C6 C 0.289(2) 0.2217(17) 0.0193(9) 0.062(5) Uani 0.50 1 d PD A 1
H6A H 0.2565 0.2253 0.0515 0.093 Uiso 0.50 1 calc PR A 1
H6B H 0.3296 0.1628 0.0137 0.093 Uiso 0.50 1 calc PR A 1
H6C H 0.2062 0.2317 -0.0021 0.093 Uiso 0.50 1 calc PR A 1
C6A C 0.254(2) 0.291(3) 0.0310(9) 0.094(7) Uani 0.50 1 d PD A 2
H6A1 H 0.2450 0.3381 0.0540 0.142 Uiso 0.50 1 calc PR A 2
H6A2 H 0.2375 0.2331 0.0459 0.142 Uiso 0.50 1 calc PR A 2
H6A3 H 0.1821 0.2994 0.0058 0.142 Uiso 0.50 1 calc PR A 2
C7 C 0.470(2) 0.296(2) -0.0372(6) 0.062(5) Uani 0.50 1 d PD A 1
H7A H 0.5425 0.3431 -0.0378 0.093 Uiso 0.50 1 calc PR A 1
H7B H 0.3934 0.3082 -0.0606 0.093 Uiso 0.50 1 calc PR A 1
H7C H 0.5151 0.2388 -0.0440 0.093 Uiso 0.50 1 calc PR A 1
C7A C 0.451(3) 0.221(2) -0.0231(9) 0.094(7) Uani 0.50 1 d PD A 2
H7A1 H 0.5504 0.2316 -0.0321 0.142 Uiso 0.50 1 calc PR A 2
H7A2 H 0.3869 0.2222 -0.0508 0.142 Uiso 0.50 1 calc PR A 2
H7A3 H 0.4442 0.1621 -0.0083 0.142 Uiso 0.50 1 calc PR A 2
C8 C 0.329(3) 0.3860(13) 0.0149(9) 0.062(5) Uani 0.50 1 d PD A 1
H8A H 0.4012 0.4325 0.0095 0.093 Uiso 0.50 1 calc PR A 1
H8B H 0.2898 0.3933 0.0460 0.093 Uiso 0.50 1 calc PR A 1
H8C H 0.2512 0.3906 -0.0086 0.093 Uiso 0.50 1 calc PR A 1
C8A C 0.433(3) 0.3795(17) -0.0141(10) 0.094(7) Uani 0.50 1 d PD A 2
H8A1 H 0.5318 0.3789 -0.0257 0.142 Uiso 0.50 1 calc PR A 2
H8A2 H 0.4223 0.4293 0.0075 0.142 Uiso 0.50 1 calc PR A 2
H8A3 H 0.3641 0.3862 -0.0403 0.142 Uiso 0.50 1 calc PR A 2
C9 C 0.4201(11) 0.1907(7) 0.1476(3) 0.031(3) Uani 1 1 d . . .
H9 H 0.3670 0.1498 0.1288 0.037 Uiso 1 1 calc R . .
C10 C 0.3898(11) 0.2833(7) 0.1519(3) 0.033(3) Uani 1 1 d . . .
H10 H 0.3128 0.3139 0.1365 0.040 Uiso 1 1 calc R . .
C11 C 0.4937(10) 0.3221(7) 0.1830(3) 0.032(3) Uani 1 1 d . . .
H11 H 0.4996 0.3827 0.1919 0.038 Uiso 1 1 calc R . .
C12 C 0.5894(10) 0.2503(7) 0.1986(4) 0.038(3) Uani 1 1 d . . .
H12 H 0.6690 0.2557 0.2199 0.046 Uiso 1 1 calc R . .
C13 C 0.5421(11) 0.1702(6) 0.1761(3) 0.028(2) Uani 1 1 d . . .
H13 H 0.5852 0.1133 0.1796 0.033 Uiso 1 1 calc R . .
C14 C 0.9243(10) 0.3472(7) 0.1201(3) 0.030(2) Uani 1 1 d . . .
H14 H 0.9943 0.3099 0.1348 0.036 Uiso 1 1 calc R . .
C15 C 0.8988(11) 0.3557(7) 0.0716(4) 0.037(3) Uani 1 1 d . . .
H15 H 0.9491 0.3254 0.0480 0.045 Uiso 1 1 calc R . .
C16 C 0.7846(12) 0.4177(8) 0.0645(5) 0.047(3) Uani 1 1 d . . .
H16 H 0.7460 0.4359 0.0351 0.057 Uiso 1 1 calc R . .
C17 C 0.7383(11) 0.4473(8) 0.1078(5) 0.048(3) Uani 1 1 d . . .
H17 H 0.6624 0.4883 0.1129 0.058 Uiso 1 1 calc R . .
C18 C 0.8253(12) 0.4051(7) 0.1429(4) 0.040(3) Uani 1 1 d . . .
H18 H 0.8189 0.4137 0.1755 0.048 Uiso 1 1 calc R . .
C19 C -0.0739(11) 0.7075(7) 0.2398(3) 0.032(3) Uani 1 1 d . . .
C20 C -0.0973(13) 0.8093(7) 0.2508(4) 0.047(3) Uani 1 1 d . . .
H20A H -0.0049 0.8361 0.2606 0.071 Uiso 1 1 calc R . .
H20B H -0.1666 0.8154 0.2759 0.071 Uiso 1 1 calc R . .
H20C H -0.1349 0.8395 0.2228 0.071 Uiso 1 1 calc R . .
C21 C -0.0200(11) 0.6579(8) 0.2856(3) 0.045(3) Uani 1 1 d . . .
H21A H 0.0729 0.6828 0.2962 0.067 Uiso 1 1 calc R . .
H21B H -0.0083 0.5945 0.2790 0.067 Uiso 1 1 calc R . .
H21C H -0.0913 0.6656 0.3099 0.067 Uiso 1 1 calc R . .
C22 C -0.2239(10) 0.6644(7) 0.2241(4) 0.039(3) Uani 1 1 d . . .
H22A H -0.2605 0.6938 0.1958 0.058 Uiso 1 1 calc R . .
H22B H -0.2937 0.6718 0.2489 0.058 Uiso 1 1 calc R . .
H22C H -0.2102 0.6010 0.2179 0.058 Uiso 1 1 calc R . .
C23 C 0.5244(10) 0.8606(7) 0.1798(3) 0.037(3) Uani 1 1 d . . .
H23A H 0.5214 0.8299 0.2098 0.056 Uiso 1 1 calc R . .
H23B H 0.5829 0.9145 0.1831 0.056 Uiso 1 1 calc R . .
H23C H 0.5673 0.8214 0.1567 0.056 Uiso 1 1 calc R . .
C24 C 0.3658(11) 0.8862(7) 0.1634(4) 0.032(3) Uani 1 1 d . . .
C25 C 0.3658(12) 0.9360(7) 0.1159(4) 0.042(3) Uani 1 1 d . . .
H25A H 0.4130 0.8991 0.0926 0.063 Uiso 1 1 calc R . .
H25B H 0.4184 0.9921 0.1195 0.063 Uiso 1 1 calc R . .
H25C H 0.2659 0.9481 0.1056 0.063 Uiso 1 1 calc R . .
C26 C 0.2931(12) 0.9428(7) 0.2015(4) 0.046(3) Uani 1 1 d . . .
H26A H 0.2961 0.9103 0.2311 0.069 Uiso 1 1 calc R . .
H26B H 0.1923 0.9546 0.1923 0.069 Uiso 1 1 calc R . .
H26C H 0.3450 0.9991 0.2053 0.069 Uiso 1 1 calc R . .
C27 C 0.3890(13) 0.5982(8) 0.1962(4) 0.048(3) Uani 1 1 d . . .
H27 H 0.4330 0.6287 0.2217 0.057 Uiso 1 1 calc R . .
C28 C 0.2641(13) 0.5407(7) 0.1983(5) 0.054(4) Uani 1 1 d . . .
H28 H 0.2121 0.5265 0.2254 0.065 Uiso 1 1 calc R . .
C29 C 0.2334(12) 0.5092(7) 0.1520(5) 0.045(3) Uani 1 1 d . . .
H29 H 0.1579 0.4699 0.1427 0.054 Uiso 1 1 calc R . .
C30 C 0.3376(11) 0.5481(7) 0.1230(4) 0.037(3) Uani 1 1 d . . .
H30 H 0.3416 0.5394 0.0903 0.045 Uiso 1 1 calc R . .
C31 C 0.4348(11) 0.6017(7) 0.1494(4) 0.040(3) Uani 1 1 d . . .
H31 H 0.5151 0.6337 0.1381 0.048 Uiso 1 1 calc R . .
C32 C -0.0854(11) 0.6612(7) 0.0976(4) 0.036(3) Uani 1 1 d . . .
H32 H -0.1556 0.6243 0.1115 0.043 Uiso 1 1 calc R . .
C33 C 0.0254(14) 0.6331(9) 0.0687(4) 0.053(3) Uani 1 1 d . . .
H33 H 0.0454 0.5732 0.0608 0.064 Uiso 1 1 calc R . .
C34 C 0.1042(13) 0.7093(9) 0.0529(5) 0.061(4) Uani 1 1 d . . .
H34 H 0.1813 0.7094 0.0317 0.074 Uiso 1 1 calc R . .
C35 C 0.0422(11) 0.7864(7) 0.0758(4) 0.036(3) Uani 1 1 d . . .
H35 H 0.0738 0.8462 0.0733 0.043 Uiso 1 1 calc R . .
C36 C -0.0737(11) 0.7551(7) 0.1025(4) 0.036(3) Uani 1 1 d . . .
H36 H -0.1344 0.7911 0.1208 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.0223(2) 0.0267(2) 0.0225(2) -0.00025(17) 0.00295(15) -0.00174(17)
U2 0.0245(2) 0.0268(2) 0.0274(2) -0.00374(17) 0.00200(16) 0.00103(17)
N1 0.035(5) 0.025(5) 0.018(4) -0.003(4) 0.011(4) -0.007(4)
N2 0.023(5) 0.029(5) 0.021(4) 0.008(3) 0.004(3) -0.004(4)
N3 0.018(5) 0.032(5) 0.039(5) -0.001(4) 0.011(4) 0.000(4)
N4 0.018(4) 0.025(5) 0.031(5) -0.007(4) -0.002(4) -0.005(4)
C1 0.035(7) 0.032(7) 0.044(7) -0.006(5) 0.018(5) -0.004(5)
C2 0.071(10) 0.035(8) 0.077(9) -0.014(7) 0.035(8) 0.006(7)
C3 0.054(9) 0.056(9) 0.081(10) 0.003(7) 0.031(7) 0.013(7)
C4 0.088(11) 0.057(9) 0.062(9) -0.037(7) 0.020(8) -0.008(8)
C5 0.027(6) 0.042(7) 0.013(5) 0.003(4) -0.005(4) -0.010(5)
C6 0.051(10) 0.088(13) 0.046(9) -0.003(9) -0.040(8) -0.022(9)
C6A 0.072(13) 0.15(2) 0.061(12) -0.011(13) -0.048(10) 0.014(13)
C7 0.051(10) 0.088(13) 0.046(9) -0.003(9) -0.040(8) -0.022(9)
C7A 0.072(13) 0.15(2) 0.061(12) -0.011(13) -0.048(10) 0.014(13)
C8 0.051(10) 0.088(13) 0.046(9) -0.003(9) -0.040(8) -0.022(9)
C8A 0.072(13) 0.15(2) 0.061(12) -0.011(13) -0.048(10) 0.014(13)
C9 0.024(6) 0.039(7) 0.031(6) -0.003(5) 0.015(5) -0.011(5)
C10 0.033(6) 0.039(8) 0.027(6) -0.002(5) 0.011(5) -0.005(5)
C11 0.022(6) 0.044(7) 0.030(6) -0.008(5) -0.003(5) 0.006(5)
C12 0.011(5) 0.067(9) 0.036(6) 0.008(6) -0.004(5) -0.007(5)
C13 0.037(7) 0.021(6) 0.025(6) 0.003(4) 0.009(5) 0.003(5)
C14 0.021(6) 0.040(6) 0.028(6) 0.007(5) -0.009(4) -0.011(5)
C15 0.034(7) 0.049(7) 0.029(6) -0.002(5) 0.007(5) -0.016(6)
C16 0.033(7) 0.045(8) 0.064(9) 0.013(7) -0.002(6) -0.019(6)
C17 0.014(6) 0.037(7) 0.095(11) -0.007(7) 0.003(7) -0.005(5)
C18 0.040(7) 0.040(7) 0.040(7) -0.017(6) 0.009(6) -0.010(6)
C19 0.030(6) 0.044(7) 0.022(6) 0.000(5) 0.005(5) 0.005(5)
C20 0.060(8) 0.041(7) 0.043(7) -0.011(6) 0.033(6) -0.008(6)
C21 0.033(7) 0.068(8) 0.033(6) -0.001(6) 0.015(5) -0.015(6)
C22 0.023(6) 0.043(7) 0.050(7) 0.003(6) 0.004(5) -0.010(5)
C23 0.034(7) 0.045(7) 0.032(6) 0.001(5) 0.011(5) -0.006(5)
C24 0.026(6) 0.026(6) 0.042(7) -0.002(5) -0.003(5) 0.002(5)
C25 0.046(8) 0.038(7) 0.043(7) 0.007(6) -0.001(6) 0.002(6)
C26 0.044(8) 0.034(7) 0.060(8) -0.011(6) 0.014(6) -0.004(6)
C27 0.045(8) 0.051(8) 0.047(8) -0.013(6) -0.006(6) 0.012(6)
C28 0.057(9) 0.026(7) 0.081(10) 0.009(7) 0.021(7) 0.023(6)
C29 0.028(7) 0.013(6) 0.094(10) -0.017(6) 0.001(7) 0.007(5)
C30 0.039(7) 0.025(6) 0.047(7) -0.009(5) -0.011(6) 0.014(5)
C31 0.022(6) 0.035(7) 0.063(8) -0.021(6) 0.005(6) 0.002(5)
C32 0.014(6) 0.047(7) 0.046(7) 0.003(6) -0.008(5) -0.006(5)
C33 0.063(9) 0.050(9) 0.046(8) -0.016(6) -0.029(7) 0.002(7)
C34 0.020(7) 0.082(11) 0.082(10) -0.012(8) -0.011(6) 0.008(7)
C35 0.026(6) 0.043(8) 0.039(7) 0.026(5) -0.004(5) 0.002(5)
C36 0.026(6) 0.031(7) 0.051(7) 0.002(5) -0.008(5) 0.009(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.927(8) . ?
U1 N2 1.927(7) . ?
U1 C9 2.724(9) . ?
U1 C17 2.721(11) . ?
U1 C16 2.725(10) . ?
U1 C13 2.732(9) . ?
U1 C15 2.747(9) . ?
U1 C14 2.760(9) . ?
U1 C18 2.754(10) . ?
U1 C12 2.767(10) . ?
U1 C10 2.757(9) . ?
U1 C11 2.783(9) . ?
U2 N3 1.926(7) . ?
U2 N4 1.937(7) . ?
U2 C36 2.708(9) . ?
U2 C32 2.736(9) . ?
U2 C28 2.730(11) . ?
U2 C27 2.730(11) . ?
U2 C33 2.753(10) . ?
U2 C30 2.747(10) . ?
U2 C35 2.754(9) . ?
U2 C29 2.755(10) . ?
U2 C31 2.769(10) . ?
U2 C34 2.814(14) . ?
N1 C1 1.457(12) . ?
N2 C5 1.469(11) . ?
N3 C19 1.445(11) . ?
N4 C24 1.474(12) . ?
C1 C2 1.510(14) . ?
C1 C3 1.532(14) . ?
C1 C4 1.538(14) . ?
C5 C6A 1.477(17) . ?
C5 C6 1.493(16) . ?
C5 C7A 1.503(17) . ?
C5 C7 1.504(16) . ?
C5 C8A 1.499(17) . ?
C5 C8 1.542(17) . ?
C9 C10 1.400(14) . ?
C9 C13 1.382(13) . ?
C10 C11 1.393(13) . ?
C11 C12 1.432(13) . ?
C12 C13 1.404(13) . ?
C14 C15 1.383(13) . ?
C14 C18 1.406(13) . ?
C15 C16 1.392(14) . ?
C16 C17 1.371(15) . ?
C17 C18 1.396(15) . ?
C19 C22 1.555(13) . ?
C19 C21 1.551(13) . ?
C19 C20 1.550(14) . ?
C23 C24 1.545(13) . ?
C24 C25 1.526(13) . ?
C24 C26 1.523(13) . ?
C27 C31 1.390(14) . ?
C27 C28 1.417(15) . ?
C28 C29 1.406(15) . ?
C29 C30 1.388(14) . ?
C30 C31 1.387(13) . ?
C32 C33 1.372(14) . ?
C32 C36 1.397(14) . ?
C33 C34 1.410(16) . ?
C34 C35 1.430(15) . ?
C35 C36 1.384(13) . ?

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
N1 U1 N2 103.2(3) . . ?
N1 U1 C9 96.0(3) . . ?
N2 U1 C9 86.1(3) . . ?
N1 U1 C17 132.5(3) . . ?
N2 U1 C17 96.1(3) . . ?
C9 U1 C17 128.6(3) . . ?
N1 U1 C16 111.3(3) . . ?
N2 U1 C16 82.9(3) . . ?
C9 U1 C16 152.3(4) . . ?
C17 U1 C16 29.2(3) . . ?
N1 U1 C13 83.1(3) . . ?
N2 U1 C13 114.7(3) . . ?
C9 U1 C13 29.3(3) . . ?
C17 U1 C13 126.7(3) . . ?
C16 U1 C13 154.9(3) . . ?
N1 U1 C15 84.9(3) . . ?
N2 U1 C15 101.7(3) . . ?
C9 U1 C15 171.7(3) . . ?
C17 U1 C15 48.5(3) . . ?
C16 U1 C15 29.5(3) . . ?
C13 U1 C15 143.4(3) . . ?
N1 U1 C14 86.8(3) . . ?
N2 U1 C14 129.6(3) . . ?
C9 U1 C14 142.7(3) . . ?
C17 U1 C14 48.7(3) . . ?
C16 U1 C14 48.3(3) . . ?
C13 U1 C14 115.5(3) . . ?
C15 U1 C14 29.1(3) . . ?
N1 U1 C18 114.8(3) . . ?
N2 U1 C18 125.6(3) . . ?
C9 U1 C18 124.6(3) . . ?
C17 U1 C18 29.5(3) . . ?
C16 U1 C18 48.2(3) . . ?
C13 U1 C18 107.6(3) . . ?
C15 U1 C18 48.3(3) . . ?
C14 U1 C18 29.6(3) . . ?
N1 U1 C12 102.8(3) . . ?
N2 U1 C12 129.3(3) . . ?
C9 U1 C12 48.5(3) . . ?
C17 U1 C12 97.3(4) . . ?
C16 U1 C12 125.4(3) . . ?
C13 U1 C12 29.6(3) . . ?
C15 U1 C12 123.3(3) . . ?
C14 U1 C12 94.5(3) . . ?
C18 U1 C12 79.3(3) . . ?
N1 U1 C10 125.6(3) . . ?
N2 U1 C10 81.2(3) . . ?
C9 U1 C10 29.6(3) . . ?
C17 U1 C10 99.8(3) . . ?
C16 U1 C10 123.0(3) . . ?
C13 U1 C10 48.6(3) . . ?
C15 U1 C10 148.3(3) . . ?
C14 U1 C10 131.9(3) . . ?
C18 U1 C10 104.2(3) . . ?
C12 U1 C10 48.4(3) . . ?
N1 U1 C11 131.1(3) . . ?
N2 U1 C11 105.9(3) . . ?
C9 U1 C11 48.7(3) . . ?
C17 U1 C11 82.0(3) . . ?
C16 U1 C11 110.6(4) . . ?
C13 U1 C11 49.1(3) . . ?
C15 U1 C11 125.3(3) . . ?
C14 U1 C11 103.1(3) . . ?
C18 U1 C11 77.4(3) . . ?
C12 U1 C11 29.9(3) . . ?
C10 U1 C11 29.1(3) . . ?
N3 U2 N4 103.6(3) . . ?
N3 U2 C36 82.0(3) . . ?
N4 U2 C36 100.5(3) . . ?
N3 U2 C32 84.3(3) . . ?
N4 U2 C32 129.0(3) . . ?
C36 U2 C32 29.7(3) . . ?
N3 U2 C28 82.1(3) . . ?
N4 U2 C28 117.9(4) . . ?
C36 U2 C28 140.9(4) . . ?
C32 U2 C28 113.1(4) . . ?
N3 U2 C27 97.6(3) . . ?
N4 U2 C27 89.2(3) . . ?
C36 U2 C27 170.2(3) . . ?
C32 U2 C27 140.5(3) . . ?
C28 U2 C27 30.1(3) . . ?
N3 U2 C33 111.9(4) . . ?
N4 U2 C33 125.4(4) . . ?
C36 U2 C33 48.3(3) . . ?
C32 U2 C33 28.9(3) . . ?
C28 U2 C33 107.2(4) . . ?
C27 U2 C33 123.9(4) . . ?
N3 U2 C30 128.4(3) . . ?
N4 U2 C30 111.3(3) . . ?
C36 U2 C30 125.2(3) . . ?
C32 U2 C30 100.8(3) . . ?
C28 U2 C30 48.3(3) . . ?
C27 U2 C30 48.0(3) . . ?
C33 U2 C30 76.9(3) . . ?
N3 U2 C35 108.2(3) . . ?
N4 U2 C35 81.7(3) . . ?
C36 U2 C35 29.4(3) . . ?
C32 U2 C35 48.9(3) . . ?
C28 U2 C35 155.8(4) . . ?
C27 U2 C35 154.0(3) . . ?
C33 U2 C35 48.9(3) . . ?
C30 U2 C35 113.4(3) . . ?
N3 U2 C29 100.2(3) . . ?
N4 U2 C29 134.2(3) . . ?
C36 U2 C29 121.3(3) . . ?
C32 U2 C29 91.6(3) . . ?
C28 U2 C29 29.7(3) . . ?
C27 U2 C29 49.0(3) . . ?
C33 U2 C29 78.7(4) . . ?
C30 U2 C29 29.2(3) . . ?
C35 U2 C29 126.3(4) . . ?
N3 U2 C31 126.6(3) . . ?
N4 U2 C31 85.9(3) . . ?
C36 U2 C31 148.7(3) . . ?
C32 U2 C31 129.5(3) . . ?
C28 U2 C31 49.0(3) . . ?
C27 U2 C31 29.3(3) . . ?
C33 U2 C31 103.2(3) . . ?
C30 U2 C31 29.1(3) . . ?
C35 U2 C31 125.1(3) . . ?
C29 U2 C31 48.8(3) . . ?
N3 U2 C34 129.2(3) . . ?
N4 U2 C34 96.2(4) . . ?
C36 U2 C34 48.3(3) . . ?
C32 U2 C34 48.2(3) . . ?
C28 U2 C34 127.7(4) . . ?
C27 U2 C34 129.3(4) . . ?
C33 U2 C34 29.3(3) . . ?
C30 U2 C34 83.9(3) . . ?
C35 U2 C34 29.7(3) . . ?
C29 U2 C34 98.2(4) . . ?
C31 U2 C34 100.8(3) . . ?
C1 N1 U1 176.8(7) . . ?
C5 N2 U1 174.9(6) . . ?
C19 N3 U2 174.6(7) . . ?
C24 N4 U2 177.8(7) . . ?
N1 C1 C2 110.5(8) . . ?
N1 C1 C3 109.0(8) . . ?
C2 C1 C3 108.2(10) . . ?
N1 C1 C4 109.0(9) . . ?
C2 C1 C4 110.8(9) . . ?
C3 C1 C4 109.2(9) . . ?
N2 C5 C6A 110.1(12) . . ?
N2 C5 C6 108.4(11) . . ?
C6A C5 C6 44.1(15) . . ?
N2 C5 C7A 103.5(12) . . ?
C6A C5 C7A 120.4(19) . . ?
C6 C5 C7A 79.4(18) . . ?
N2 C5 C7 113.0(11) . . ?
C6A C5 C7 136.9(15) . . ?
C6 C5 C7 117.1(15) . . ?
C7A C5 C7 46.8(15) . . ?
N2 C5 C8A 106.0(11) . . ?
C6A C5 C8A 111.7(19) . . ?
C6 C5 C8A 143.5(15) . . ?
C7A C5 C8A 103.9(19) . . ?
C7 C5 C8A 57.1(15) . . ?
N2 C5 C8 107.3(10) . . ?
C6A C5 C8 65.5(16) . . ?
C6 C5 C8 108.0(16) . . ?
C7A C5 C8 143.6(16) . . ?
C7 C5 C8 102.2(16) . . ?
C8A C5 C8 49.0(14) . . ?
C10 C9 C13 108.7(9) . . ?
C10 C9 U1 76.5(5) . . ?
C13 C9 U1 75.6(5) . . ?
C9 C10 C11 108.9(10) . . ?
C9 C10 U1 73.9(5) . . ?
C11 C10 U1 76.5(6) . . ?
C10 C11 C12 106.5(9) . . ?
C10 C11 U1 74.4(5) . . ?
C12 C11 U1 74.4(6) . . ?
C13 C12 C11 107.9(9) . . ?
C13 C12 U1 73.8(6) . . ?
C11 C12 U1 75.7(6) . . ?
C12 C13 C9 108.0(9) . . ?
C12 C13 U1 76.6(6) . . ?
C9 C13 U1 75.0(5) . . ?
C15 C14 C18 107.6(10) . . ?
C15 C14 U1 75.0(6) . . ?
C18 C14 U1 75.0(6) . . ?
C14 C15 C16 108.0(10) . . ?
C14 C15 U1 76.0(6) . . ?
C16 C15 U1 74.4(6) . . ?
C17 C16 C15 108.9(11) . . ?
C17 C16 U1 75.3(7) . . ?
C15 C16 U1 76.2(6) . . ?
C16 C17 C18 107.9(10) . . ?
C16 C17 U1 75.6(7) . . ?
C18 C17 U1 76.6(6) . . ?
C17 C18 C14 107.7(10) . . ?
C17 C18 U1 73.9(6) . . ?
C14 C18 U1 75.4(6) . . ?
N3 C19 C22 110.9(8) . . ?
N3 C19 C21 109.8(8) . . ?
C22 C19 C21 107.4(8) . . ?
N3 C19 C20 110.0(8) . . ?
C22 C19 C20 109.3(8) . . ?
C21 C19 C20 109.5(8) . . ?
N4 C24 C25 108.5(8) . . ?
N4 C24 C26 108.6(8) . . ?
C25 C24 C26 111.3(9) . . ?
N4 C24 C23 107.4(8) . . ?
C25 C24 C23 111.1(8) . . ?
C26 C24 C23 109.8(8) . . ?
C31 C27 C28 108.7(11) . . ?
C31 C27 U2 76.9(6) . . ?
C28 C27 U2 74.9(6) . . ?
C29 C28 C27 107.3(11) . . ?
C29 C28 U2 76.1(6) . . ?
C27 C28 U2 75.0(6) . . ?
C30 C29 C28 106.7(10) . . ?
C30 C29 U2 75.1(6) . . ?
C28 C29 U2 74.2(6) . . ?
C29 C30 C31 110.6(10) . . ?
C29 C30 U2 75.7(6) . . ?
C31 C30 U2 76.3(6) . . ?
C30 C31 C27 106.7(10) . . ?
C30 C31 U2 74.5(6) . . ?
C27 C31 U2 73.8(6) . . ?
C33 C32 C36 107.7(10) . . ?
C33 C32 U2 76.2(6) . . ?
C36 C32 U2 74.0(6) . . ?
C32 C33 C34 109.2(11) . . ?
C32 C33 U2 74.9(6) . . ?
C34 C33 U2 77.8(7) . . ?
C33 C34 C35 106.5(11) . . ?
C33 C34 U2 72.9(7) . . ?
C35 C34 U2 72.8(7) . . ?
C36 C35 C34 106.9(10) . . ?
C36 C35 U2 73.5(5) . . ?
C34 C35 U2 77.5(7) . . ?
C35 C36 C32 109.6(10) . . ?
C35 C36 U2 77.1(6) . . ?
C32 C36 U2 76.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.210

# Attachment 'Cp2UNtBu2dmpe.cif'

data_apx629
_database_code_depnum_ccdc_archive 'CCDC 684724'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 N2 P2 U'
_chemical_formula_weight         660.58

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2746(15)
_cell_length_b                   20.362(3)
_cell_length_c                   12.1417(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.546(2)
_cell_angle_gamma                90.00
_cell_volume                     2539.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'multifaceted block'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    6.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3550
_exptl_absorpt_correction_T_max  0.6231
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28201
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.37
_reflns_number_total             6013
_reflns_number_gt                4881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.708769(15) 0.145327(7) 0.238808(13) 0.00981(6) Uani 1 1 d . . .
P1 P 0.99209(11) 0.10728(6) 0.24917(10) 0.0151(3) Uani 1 1 d . . .
P2 P 0.74802(12) 0.00017(6) 0.22902(10) 0.0148(3) Uani 1 1 d . . .
N1 N 0.7429(4) 0.13484(17) 0.0838(3) 0.0130(8) Uani 1 1 d . . .
N2 N 0.7291(3) 0.12372(18) 0.3938(3) 0.0123(8) Uani 1 1 d . . .
C1 C 0.8342(5) 0.2619(2) 0.1730(4) 0.0190(10) Uani 1 1 d . . .
H1 H 0.8833 0.2575 0.1102 0.023 Uiso 1 1 calc R . .
C2 C 0.8786(5) 0.2529(2) 0.2812(4) 0.0207(11) Uani 1 1 d . . .
H2 H 0.9623 0.2401 0.3029 0.025 Uiso 1 1 calc R . .
C3 C 0.7768(5) 0.2662(2) 0.3521(4) 0.0273(12) Uani 1 1 d . . .
H3 H 0.7817 0.2656 0.4286 0.033 Uiso 1 1 calc R . .
C4 C 0.6671(5) 0.2806(2) 0.2869(4) 0.0243(12) Uani 1 1 d . . .
H4 H 0.5847 0.2899 0.3127 0.029 Uiso 1 1 calc R . .
C5 C 0.7012(5) 0.2788(2) 0.1757(4) 0.0204(11) Uani 1 1 d . . .
H5 H 0.6463 0.2872 0.1152 0.025 Uiso 1 1 calc R . .
C6 C 0.4615(5) 0.1369(2) 0.1239(4) 0.0222(11) Uani 1 1 d . . .
H6 H 0.4631 0.1411 0.0477 0.027 Uiso 1 1 calc R . .
C7 C 0.4742(4) 0.0783(2) 0.1836(4) 0.0224(11) Uani 1 1 d . . .
H7 H 0.4870 0.0367 0.1539 0.027 Uiso 1 1 calc R . .
C8 C 0.4645(4) 0.0928(2) 0.2949(4) 0.0221(11) Uani 1 1 d . . .
H8 H 0.4679 0.0628 0.3525 0.027 Uiso 1 1 calc R . .
C9 C 0.4487(4) 0.1608(2) 0.3048(4) 0.0213(11) Uani 1 1 d . . .
H9 H 0.4414 0.1840 0.3702 0.026 Uiso 1 1 calc R . .
C10 C 0.4460(4) 0.1874(2) 0.1989(4) 0.0211(11) Uani 1 1 d . . .
H10 H 0.4356 0.2316 0.1816 0.025 Uiso 1 1 calc R . .
C11 C 0.7484(5) 0.1399(2) -0.0369(4) 0.0173(10) Uani 1 1 d . . .
C12 C 0.6685(5) 0.0854(3) -0.0943(4) 0.0257(12) Uani 1 1 d . . .
H12A H 0.7027 0.0433 -0.0727 0.039 Uiso 1 1 calc R . .
H12B H 0.6736 0.0902 -0.1727 0.039 Uiso 1 1 calc R . .
H12C H 0.5793 0.0886 -0.0733 0.039 Uiso 1 1 calc R . .
C13 C 0.6973(5) 0.2064(2) -0.0766(4) 0.0268(12) Uani 1 1 d . . .
H13A H 0.6061 0.2097 -0.0622 0.040 Uiso 1 1 calc R . .
H13B H 0.7101 0.2105 -0.1543 0.040 Uiso 1 1 calc R . .
H13C H 0.7436 0.2408 -0.0383 0.040 Uiso 1 1 calc R . .
C14 C 0.7220(5) 0.1194(2) 0.5139(4) 0.0187(10) Uani 1 1 d . . .
C15 C 0.7029(5) 0.0480(2) 0.5491(4) 0.0274(12) Uani 1 1 d . . .
H15A H 0.6193 0.0328 0.5227 0.041 Uiso 1 1 calc R . .
H15B H 0.7075 0.0451 0.6281 0.041 Uiso 1 1 calc R . .
H15C H 0.7699 0.0212 0.5187 0.041 Uiso 1 1 calc R . .
C16 C 0.8471(6) 0.1448(3) 0.5698(4) 0.0326(14) Uani 1 1 d . . .
H16A H 0.9159 0.1137 0.5596 0.049 Uiso 1 1 calc R . .
H16B H 0.8336 0.1505 0.6471 0.049 Uiso 1 1 calc R . .
H16C H 0.8705 0.1861 0.5378 0.049 Uiso 1 1 calc R . .
C17 C 0.6073(5) 0.1593(3) 0.5561(4) 0.0272(12) Uani 1 1 d . . .
H17A H 0.6152 0.2041 0.5326 0.041 Uiso 1 1 calc R . .
H17B H 0.6076 0.1576 0.6351 0.041 Uiso 1 1 calc R . .
H17C H 0.5272 0.1412 0.5270 0.041 Uiso 1 1 calc R . .
C18 C 1.0125(5) 0.0198(2) 0.2162(4) 0.0209(11) Uani 1 1 d . . .
H18A H 1.0017 0.0135 0.1373 0.025 Uiso 1 1 calc R . .
H18B H 1.0999 0.0060 0.2378 0.025 Uiso 1 1 calc R . .
C19 C 0.9134(4) -0.0223(2) 0.2757(4) 0.0199(11) Uani 1 1 d . . .
H19A H 0.9229 -0.0156 0.3546 0.024 Uiso 1 1 calc R . .
H19B H 0.9289 -0.0684 0.2604 0.024 Uiso 1 1 calc R . .
C20 C 1.0843(5) 0.1103(2) 0.3807(4) 0.0230(11) Uani 1 1 d . . .
H20A H 1.1755 0.1054 0.3674 0.035 Uiso 1 1 calc R . .
H20B H 1.0561 0.0754 0.4275 0.035 Uiso 1 1 calc R . .
H20C H 1.0695 0.1518 0.4159 0.035 Uiso 1 1 calc R . .
C21 C 1.1113(5) 0.1449(2) 0.1607(5) 0.0262(12) Uani 1 1 d . . .
H21A H 1.1201 0.1906 0.1788 0.039 Uiso 1 1 calc R . .
H21B H 1.0828 0.1405 0.0851 0.039 Uiso 1 1 calc R . .
H21C H 1.1938 0.1233 0.1714 0.039 Uiso 1 1 calc R . .
C22 C 0.7422(5) -0.0417(2) 0.0957(4) 0.0254(12) Uani 1 1 d . . .
H22A H 0.7563 -0.0879 0.1065 0.038 Uiso 1 1 calc R . .
H22B H 0.8087 -0.0243 0.0499 0.038 Uiso 1 1 calc R . .
H22C H 0.6584 -0.0348 0.0605 0.038 Uiso 1 1 calc R . .
C23 C 0.6487(5) -0.0564(2) 0.3075(4) 0.0234(11) Uani 1 1 d . . .
H23A H 0.6751 -0.1008 0.2930 0.035 Uiso 1 1 calc R . .
H23B H 0.5587 -0.0510 0.2861 0.035 Uiso 1 1 calc R . .
H23C H 0.6600 -0.0473 0.3848 0.035 Uiso 1 1 calc R . .
C24 C 0.8901(5) 0.1334(2) -0.0716(4) 0.0238(11) Uani 1 1 d . . .
H24A H 0.9393 0.1703 -0.0443 0.036 Uiso 1 1 calc R . .
H24B H 0.8931 0.1321 -0.1505 0.036 Uiso 1 1 calc R . .
H24C H 0.9266 0.0936 -0.0416 0.036 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00954(9) 0.00783(9) 0.01200(10) -0.00047(6) -0.00066(6) -0.00036(6)
P1 0.0117(6) 0.0149(6) 0.0187(6) 0.0003(5) -0.0009(5) 0.0007(5)
P2 0.0156(6) 0.0099(6) 0.0188(6) -0.0013(5) 0.0000(5) 0.0003(5)
N1 0.0129(19) 0.0124(19) 0.014(2) 0.0008(15) -0.0011(15) 0.0006(14)
N2 0.0100(18) 0.0121(18) 0.015(2) -0.0002(15) 0.0005(15) 0.0025(14)
C1 0.019(2) 0.013(2) 0.025(3) 0.000(2) 0.007(2) -0.0061(19)
C2 0.019(2) 0.010(2) 0.032(3) 0.002(2) -0.008(2) -0.0058(19)
C3 0.042(3) 0.013(2) 0.026(3) -0.005(2) -0.007(3) -0.006(2)
C4 0.026(3) 0.010(2) 0.038(3) -0.005(2) 0.015(2) -0.002(2)
C5 0.021(3) 0.013(2) 0.027(3) 0.005(2) -0.004(2) -0.0011(19)
C6 0.012(2) 0.031(3) 0.023(3) 0.000(2) -0.002(2) 0.002(2)
C7 0.010(2) 0.018(3) 0.040(3) -0.003(2) -0.001(2) -0.0043(18)
C8 0.016(2) 0.018(2) 0.033(3) 0.006(2) 0.001(2) -0.004(2)
C9 0.011(2) 0.027(3) 0.025(3) -0.005(2) 0.005(2) 0.003(2)
C10 0.008(2) 0.018(2) 0.037(3) 0.002(2) 0.001(2) 0.0030(18)
C11 0.014(2) 0.017(2) 0.021(3) 0.001(2) 0.000(2) -0.0026(18)
C12 0.028(3) 0.029(3) 0.019(3) -0.004(2) -0.006(2) -0.006(2)
C13 0.032(3) 0.024(3) 0.024(3) 0.004(2) -0.009(2) -0.002(2)
C14 0.026(3) 0.017(2) 0.014(2) 0.0009(19) 0.000(2) 0.003(2)
C15 0.035(3) 0.022(3) 0.025(3) 0.001(2) 0.002(2) 0.000(2)
C16 0.041(3) 0.040(4) 0.016(3) -0.001(2) -0.006(2) -0.005(3)
C17 0.029(3) 0.034(3) 0.019(3) -0.001(2) 0.008(2) 0.006(2)
C18 0.016(2) 0.018(2) 0.028(3) -0.004(2) 0.000(2) 0.0039(19)
C19 0.019(2) 0.011(2) 0.030(3) -0.001(2) -0.001(2) 0.0041(18)
C20 0.017(2) 0.027(3) 0.025(3) -0.001(2) -0.008(2) 0.001(2)
C21 0.015(3) 0.027(3) 0.037(3) 0.003(2) 0.002(2) -0.002(2)
C22 0.035(3) 0.015(2) 0.026(3) -0.006(2) 0.001(2) -0.003(2)
C23 0.025(3) 0.013(2) 0.033(3) 0.005(2) 0.005(2) -0.005(2)
C24 0.027(3) 0.030(3) 0.015(3) -0.003(2) 0.007(2) 0.000(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.935(4) . ?
U1 N2 1.938(4) . ?
U1 C5 2.824(5) . ?
U1 C1 2.826(4) . ?
U1 C9 2.828(5) . ?
U1 C8 2.828(5) . ?
U1 C7 2.834(4) . ?
U1 C2 2.838(4) . ?
U1 C4 2.851(5) . ?
U1 C10 2.861(4) . ?
U1 C6 2.871(5) . ?
U1 C3 2.896(5) . ?
U1 P2 2.9859(12) . ?
U1 P1 3.0117(12) . ?
P1 C21 1.819(5) . ?
P1 C20 1.836(5) . ?
P1 C18 1.839(5) . ?
P2 C23 1.825(5) . ?
P2 C22 1.829(5) . ?
P2 C19 1.835(5) . ?
N1 C11 1.472(6) . ?
N2 C14 1.464(6) . ?
C1 C2 1.391(7) . ?
C1 C5 1.410(6) . ?
C2 C3 1.398(7) . ?
C3 C4 1.391(7) . ?
C4 C5 1.404(7) . ?
C6 C10 1.386(7) . ?
C6 C7 1.401(7) . ?
C7 C8 1.390(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.395(7) . ?
C11 C13 1.526(6) . ?
C11 C24 1.532(7) . ?
C11 C12 1.537(6) . ?
C14 C16 1.527(7) . ?
C14 C15 1.530(6) . ?
C14 C17 1.531(7) . ?
C18 C19 1.527(6) . ?

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
N1 U1 N2 154.35(16) . . ?
N1 U1 C5 81.18(14) . . ?
N2 U1 C5 118.90(15) . . ?
N1 U1 C1 73.85(14) . . ?
N2 U1 C1 115.28(15) . . ?
C5 U1 C1 28.91(13) . . ?
N1 U1 C9 119.01(15) . . ?
N2 U1 C9 80.09(15) . . ?
C5 U1 C9 87.16(14) . . ?
C1 U1 C9 115.36(14) . . ?
N1 U1 C8 112.18(15) . . ?
N2 U1 C8 75.72(15) . . ?
C5 U1 C8 114.26(14) . . ?
C1 U1 C8 143.12(14) . . ?
C9 U1 C8 28.63(13) . . ?
N1 U1 C7 83.80(15) . . ?
N2 U1 C7 100.88(15) . . ?
C5 U1 C7 112.48(14) . . ?
C1 U1 C7 136.80(14) . . ?
C9 U1 C7 46.90(14) . . ?
C8 U1 C7 28.41(14) . . ?
N1 U1 C2 97.75(15) . . ?
N2 U1 C2 87.11(15) . . ?
C5 U1 C2 47.08(14) . . ?
C1 U1 C2 28.43(13) . . ?
C9 U1 C2 116.34(14) . . ?
C8 U1 C2 142.48(15) . . ?
C7 U1 C2 158.29(14) . . ?
N1 U1 C4 109.74(15) . . ?
N2 U1 C4 91.91(15) . . ?
C5 U1 C4 28.64(14) . . ?
C1 U1 C4 47.04(14) . . ?
C9 U1 C4 71.71(14) . . ?
C8 U1 C4 100.19(14) . . ?
C7 U1 C4 112.49(14) . . ?
C2 U1 C4 46.55(14) . . ?
N1 U1 C10 93.62(15) . . ?
N2 U1 C10 107.98(15) . . ?
C5 U1 C10 69.33(13) . . ?
C1 U1 C10 97.83(14) . . ?
C9 U1 C10 28.38(14) . . ?
C8 U1 C10 46.72(14) . . ?
C7 U1 C10 46.51(14) . . ?
C2 U1 C10 111.86(14) . . ?
C4 U1 C10 66.37(14) . . ?
N1 U1 C6 72.64(15) . . ?
N2 U1 C6 121.94(15) . . ?
C5 U1 C6 84.74(14) . . ?
C1 U1 C6 108.50(14) . . ?
C9 U1 C6 46.67(15) . . ?
C8 U1 C6 46.75(15) . . ?
C7 U1 C6 28.41(14) . . ?
C2 U1 C6 131.76(14) . . ?
C4 U1 C6 91.24(14) . . ?
C10 U1 C6 27.99(13) . . ?
N1 U1 C3 120.51(15) . . ?
N2 U1 C3 73.36(15) . . ?
C5 U1 C3 46.79(14) . . ?
C1 U1 C3 46.71(15) . . ?
C9 U1 C3 89.36(15) . . ?
C8 U1 C3 114.30(15) . . ?
C7 U1 C3 135.61(15) . . ?
C2 U1 C3 28.20(14) . . ?
C4 U1 C3 28.00(14) . . ?
C10 U1 C3 92.33(14) . . ?
C6 U1 C3 118.75(14) . . ?
N1 U1 P2 79.86(11) . . ?
N2 U1 P2 78.63(11) . . ?
C5 U1 P2 160.83(11) . . ?
C1 U1 P2 139.19(10) . . ?
C9 U1 P2 104.54(10) . . ?
C8 U1 P2 75.94(10) . . ?
C7 U1 P2 68.20(10) . . ?
C2 U1 P2 133.47(10) . . ?
C4 U1 P2 170.38(11) . . ?
C10 U1 P2 114.67(10) . . ?
C6 U1 P2 92.29(10) . . ?
C3 U1 P2 146.01(11) . . ?
N1 U1 P1 79.17(11) . . ?
N2 U1 P1 79.77(11) . . ?
C5 U1 P1 106.17(10) . . ?
C1 U1 P1 77.31(10) . . ?
C9 U1 P1 159.46(11) . . ?
C8 U1 P1 139.09(10) . . ?
C7 U1 P1 134.48(10) . . ?
C2 U1 P1 66.56(10) . . ?
C4 U1 P1 112.98(11) . . ?
C10 U1 P1 172.15(11) . . ?
C6 U1 P1 147.85(10) . . ?
C3 U1 P1 88.74(11) . . ?
P2 U1 P1 67.39(3) . . ?
C21 P1 C20 99.2(2) . . ?
C21 P1 C18 101.3(2) . . ?
C20 P1 C18 99.4(2) . . ?
C21 P1 U1 122.16(17) . . ?
C20 P1 U1 120.21(17) . . ?
C18 P1 U1 110.85(15) . . ?
C23 P2 C22 99.4(2) . . ?
C23 P2 C19 102.0(2) . . ?
C22 P2 C19 99.5(2) . . ?
C23 P2 U1 121.75(17) . . ?
C22 P2 U1 119.67(17) . . ?
C19 P2 U1 111.07(15) . . ?
C11 N1 U1 166.8(3) . . ?
C14 N2 U1 166.7(3) . . ?
C2 C1 C5 107.7(4) . . ?
C2 C1 U1 76.3(3) . . ?
C5 C1 U1 75.5(3) . . ?
C1 C2 C3 108.9(4) . . ?
C1 C2 U1 75.3(3) . . ?
C3 C2 U1 78.2(3) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 U1 74.2(3) . . ?
C2 C3 U1 73.6(3) . . ?
C3 C4 C5 108.8(5) . . ?
C3 C4 U1 77.8(3) . . ?
C5 C4 U1 74.6(3) . . ?
C4 C5 C1 107.2(4) . . ?
C4 C5 U1 76.7(3) . . ?
C1 C5 U1 75.6(3) . . ?
C10 C6 C7 107.6(5) . . ?
C10 C6 U1 75.6(3) . . ?
C7 C6 U1 74.4(3) . . ?
C8 C7 C6 108.3(4) . . ?
C8 C7 U1 75.5(3) . . ?
C6 C7 U1 77.2(3) . . ?
C7 C8 C9 107.8(4) . . ?
C7 C8 U1 76.1(3) . . ?
C9 C8 U1 75.7(3) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 U1 77.2(3) . . ?
C8 C9 U1 75.7(3) . . ?
C6 C10 C9 108.5(4) . . ?
C6 C10 U1 76.4(3) . . ?
C9 C10 U1 74.5(3) . . ?
N1 C11 C13 110.8(4) . . ?
N1 C11 C24 109.3(4) . . ?
C13 C11 C24 108.1(4) . . ?
N1 C11 C12 111.5(4) . . ?
C13 C11 C12 108.8(4) . . ?
C24 C11 C12 108.2(4) . . ?
N2 C14 C16 111.0(4) . . ?
N2 C14 C15 110.2(4) . . ?
C16 C14 C15 108.1(4) . . ?
N2 C14 C17 111.1(4) . . ?
C16 C14 C17 108.5(4) . . ?
C15 C14 C17 107.8(4) . . ?
C19 C18 P1 111.0(3) . . ?
C18 C19 P2 109.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.178

# Attachment 'CpUNtBu2_I_dmpe.cif'

data_apx640
_database_code_depnum_ccdc_archive 'CCDC 684725'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H39 I N2 P2 U'
_chemical_formula_weight         722.39

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2143(16)
_cell_length_b                   16.498(3)
_cell_length_c                   14.854(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.445(2)
_cell_angle_gamma                90.00
_cell_volume                     2502.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    7.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2769
_exptl_absorpt_correction_T_max  0.5723
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26965
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.04
_reflns_number_total             5443
_reflns_number_gt                3968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5443
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.282678(19) 0.751736(13) 0.463983(13) 0.01525(7) Uani 1 1 d . . .
I2 I 0.17168(4) 0.66506(3) 0.29779(3) 0.03420(12) Uani 1 1 d . . .
P1 P 0.00143(15) 0.77487(10) 0.50064(11) 0.0215(3) Uani 1 1 d . . .
P2 P 0.25136(16) 0.84537(11) 0.62897(10) 0.0295(4) Uani 1 1 d . . .
N1 N 0.2579(4) 0.8504(3) 0.4022(3) 0.0191(10) Uani 1 1 d . . .
N2 N 0.2499(4) 0.6597(3) 0.5357(3) 0.0207(11) Uani 1 1 d . . .
C1 C 0.5353(5) 0.8187(4) 0.4589(5) 0.0307(16) Uani 1 1 d . . .
H1 H 0.5397 0.8748 0.4534 0.037 Uiso 1 1 calc R . .
C2 C 0.5277(6) 0.7634(4) 0.3882(4) 0.0276(15) Uani 1 1 d . . .
H2 H 0.5257 0.7766 0.3273 0.033 Uiso 1 1 calc R . .
C3 C 0.5236(6) 0.6845(4) 0.4235(5) 0.0346(17) Uani 1 1 d . . .
H3 H 0.5165 0.6366 0.3908 0.041 Uiso 1 1 calc R . .
C4 C 0.5321(6) 0.6918(5) 0.5174(5) 0.0394(18) Uani 1 1 d . . .
H4 H 0.5352 0.6493 0.5586 0.047 Uiso 1 1 calc R . .
C5 C 0.5352(6) 0.7760(5) 0.5384(4) 0.0361(17) Uani 1 1 d . . .
H5 H 0.5369 0.7982 0.5959 0.043 Uiso 1 1 calc R . .
C6 C -0.1147(6) 0.6915(4) 0.4903(4) 0.0320(16) Uani 1 1 d . . .
H6A H -0.1141 0.6704 0.4301 0.048 Uiso 1 1 calc R . .
H6B H -0.2009 0.7107 0.5033 0.048 Uiso 1 1 calc R . .
H6C H -0.0902 0.6495 0.5321 0.048 Uiso 1 1 calc R . .
C7 C -0.0927(6) 0.8543(4) 0.4427(4) 0.0322(16) Uani 1 1 d . . .
H7A H -0.0424 0.9034 0.4422 0.048 Uiso 1 1 calc R . .
H7B H -0.1729 0.8634 0.4735 0.048 Uiso 1 1 calc R . .
H7C H -0.1123 0.8377 0.3819 0.048 Uiso 1 1 calc R . .
C8 C -0.0134(6) 0.8064(4) 0.6185(4) 0.0343(17) Uani 1 1 d . . .
H8A H -0.1026 0.8236 0.6286 0.041 Uiso 1 1 calc R . .
H8B H 0.0055 0.7606 0.6576 0.041 Uiso 1 1 calc R . .
C9 C 0.0796(6) 0.8752(5) 0.6420(5) 0.0414(19) Uani 1 1 d . . .
H9A H 0.0665 0.8918 0.7037 0.050 Uiso 1 1 calc R . .
H9B H 0.0600 0.9211 0.6033 0.050 Uiso 1 1 calc R . .
C10 C 0.2853(7) 0.7934(5) 0.7339(4) 0.050(2) Uani 1 1 d . . .
H10A H 0.2432 0.7414 0.7328 0.075 Uiso 1 1 calc R . .
H10B H 0.2527 0.8250 0.7828 0.075 Uiso 1 1 calc R . .
H10C H 0.3782 0.7863 0.7419 0.075 Uiso 1 1 calc R . .
C11 C 0.3390(7) 0.9401(5) 0.6454(5) 0.053(2) Uani 1 1 d . . .
H11A H 0.3281 0.9732 0.5926 0.080 Uiso 1 1 calc R . .
H11B H 0.4304 0.9291 0.6559 0.080 Uiso 1 1 calc R . .
H11C H 0.3049 0.9681 0.6963 0.080 Uiso 1 1 calc R . .
C12 C 0.2604(6) 0.9223(4) 0.3418(4) 0.0264(14) Uani 1 1 d . . .
C13 C 0.3750(6) 0.9168(4) 0.2790(4) 0.0354(16) Uani 1 1 d . . .
H13A H 0.3679 0.8680 0.2441 0.053 Uiso 1 1 calc R . .
H13B H 0.4555 0.9161 0.3139 0.053 Uiso 1 1 calc R . .
H13C H 0.3742 0.9629 0.2395 0.053 Uiso 1 1 calc R . .
C14 C 0.2712(8) 0.9979(4) 0.3993(5) 0.046(2) Uani 1 1 d . . .
H14A H 0.1981 1.0005 0.4386 0.068 Uiso 1 1 calc R . .
H14B H 0.2711 1.0449 0.3612 0.068 Uiso 1 1 calc R . .
H14C H 0.3512 0.9962 0.4346 0.068 Uiso 1 1 calc R . .
C15 C 0.1358(7) 0.9245(5) 0.2834(5) 0.057(2) Uani 1 1 d . . .
H15A H 0.1300 0.8760 0.2478 0.085 Uiso 1 1 calc R . .
H15B H 0.1377 0.9708 0.2443 0.085 Uiso 1 1 calc R . .
H15C H 0.0611 0.9280 0.3212 0.085 Uiso 1 1 calc R . .
C16 C 0.2482(6) 0.5768(4) 0.5735(5) 0.0364(17) Uani 1 1 d . . .
C17 C 0.3307(9) 0.5723(6) 0.6593(7) 0.105(5) Uani 1 1 d . . .
H17A H 0.4196 0.5865 0.6467 0.158 Uiso 1 1 calc R . .
H17B H 0.3281 0.5182 0.6829 0.158 Uiso 1 1 calc R . .
H17C H 0.2970 0.6094 0.7027 0.158 Uiso 1 1 calc R . .
C18 C 0.2987(9) 0.5178(4) 0.5045(6) 0.073(3) Uani 1 1 d . . .
H18A H 0.3868 0.5320 0.4899 0.109 Uiso 1 1 calc R . .
H18B H 0.2440 0.5201 0.4510 0.109 Uiso 1 1 calc R . .
H18C H 0.2973 0.4639 0.5287 0.109 Uiso 1 1 calc R . .
C19 C 0.1104(6) 0.5553(4) 0.5966(5) 0.0440(19) Uani 1 1 d . . .
H19A H 0.0793 0.5926 0.6409 0.066 Uiso 1 1 calc R . .
H19B H 0.1083 0.5012 0.6204 0.066 Uiso 1 1 calc R . .
H19C H 0.0553 0.5583 0.5434 0.066 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.01275(11) 0.01948(12) 0.01353(11) 0.00058(9) 0.00030(8) -0.00018(9)
I2 0.0357(3) 0.0388(3) 0.0277(2) -0.0137(2) -0.00613(18) 0.0029(2)
P1 0.0152(8) 0.0290(9) 0.0205(8) 0.0005(7) 0.0016(6) -0.0002(6)
P2 0.0238(9) 0.0481(11) 0.0166(8) -0.0093(8) -0.0004(7) -0.0051(8)
N1 0.019(3) 0.018(3) 0.020(2) 0.002(2) 0.003(2) -0.001(2)
N2 0.013(2) 0.026(3) 0.022(3) 0.005(2) -0.003(2) -0.004(2)
C1 0.008(3) 0.038(4) 0.046(4) -0.002(3) -0.001(3) -0.007(3)
C2 0.013(3) 0.046(4) 0.024(3) 0.002(3) 0.006(3) 0.002(3)
C3 0.015(3) 0.029(4) 0.060(5) -0.007(3) 0.007(3) 0.002(3)
C4 0.017(4) 0.059(5) 0.042(4) 0.027(4) 0.001(3) 0.006(3)
C5 0.018(3) 0.072(5) 0.018(3) -0.001(3) 0.003(3) 0.000(3)
C6 0.020(3) 0.035(4) 0.042(4) 0.001(3) -0.005(3) -0.008(3)
C7 0.019(3) 0.039(4) 0.038(4) 0.003(3) 0.000(3) 0.006(3)
C8 0.016(3) 0.065(5) 0.023(3) -0.003(3) 0.008(3) 0.003(3)
C9 0.026(4) 0.068(5) 0.030(4) -0.023(4) -0.002(3) 0.011(4)
C10 0.036(4) 0.096(7) 0.018(4) 0.004(4) 0.001(3) -0.011(4)
C11 0.051(5) 0.061(5) 0.047(5) -0.030(4) -0.007(4) -0.013(4)
C12 0.034(4) 0.024(3) 0.021(3) 0.003(3) 0.005(3) -0.001(3)
C13 0.043(4) 0.030(4) 0.034(4) 0.010(3) 0.012(3) 0.004(3)
C14 0.077(6) 0.022(4) 0.039(4) 0.003(3) 0.026(4) 0.008(4)
C15 0.044(5) 0.071(6) 0.055(5) 0.038(5) -0.007(4) -0.003(4)
C16 0.022(4) 0.032(4) 0.055(5) 0.027(3) 0.004(3) -0.001(3)
C17 0.089(7) 0.099(8) 0.124(9) 0.098(7) -0.069(7) -0.057(6)
C18 0.084(7) 0.026(5) 0.111(8) 0.022(5) 0.043(6) 0.020(4)
C19 0.038(4) 0.030(4) 0.065(5) 0.014(4) 0.015(4) -0.006(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.883(4) . ?
U1 N2 1.889(5) . ?
U1 C2 2.777(6) . ?
U1 C3 2.778(6) . ?
U1 C5 2.810(6) . ?
U1 C1 2.810(6) . ?
U1 C4 2.828(6) . ?
U1 P2 2.9212(16) . ?
U1 P1 2.9621(16) . ?
U1 I2 3.0468(6) . ?
P1 C6 1.820(6) . ?
P1 C7 1.827(6) . ?
P1 C8 1.836(6) . ?
P2 C10 1.805(7) . ?
P2 C11 1.814(7) . ?
P2 C9 1.837(6) . ?
N1 C12 1.488(7) . ?
N2 C16 1.480(7) . ?
C1 C5 1.375(9) . ?
C1 C2 1.392(8) . ?
C2 C3 1.404(8) . ?
C3 C4 1.400(9) . ?
C4 C5 1.424(10) . ?
C8 C9 1.515(9) . ?
C12 C14 1.513(8) . ?
C12 C13 1.517(8) . ?
C12 C15 1.523(9) . ?
C16 C19 1.500(8) . ?
C16 C17 1.512(10) . ?
C16 C18 1.514(10) . ?

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
N1 U1 N2 161.10(19) . . ?
N1 U1 C2 81.61(19) . . ?
N2 U1 C2 117.29(19) . . ?
N1 U1 C3 110.4(2) . . ?
N2 U1 C3 88.4(2) . . ?
C2 U1 C3 29.28(17) . . ?
N1 U1 C5 100.3(2) . . ?
N2 U1 C5 93.8(2) . . ?
C2 U1 C5 47.27(18) . . ?
C3 U1 C5 48.1(2) . . ?
N1 U1 C1 76.07(19) . . ?
N2 U1 C1 120.44(19) . . ?
C2 U1 C1 28.85(18) . . ?
C3 U1 C1 48.1(2) . . ?
C5 U1 C1 28.32(18) . . ?
N1 U1 C4 123.2(2) . . ?
N2 U1 C4 74.44(19) . . ?
C2 U1 C4 47.40(19) . . ?
C3 U1 C4 28.90(19) . . ?
C5 U1 C4 29.3(2) . . ?
C1 U1 C4 47.4(2) . . ?
N1 U1 P2 86.28(14) . . ?
N2 U1 P2 85.80(15) . . ?
C2 U1 P2 114.98(14) . . ?
C3 U1 P2 120.58(15) . . ?
C5 U1 P2 73.35(14) . . ?
C1 U1 P2 86.25(14) . . ?
C4 U1 P2 93.82(16) . . ?
N1 U1 P1 81.90(14) . . ?
N2 U1 P1 79.25(14) . . ?
C2 U1 P1 162.53(14) . . ?
C3 U1 P1 163.63(14) . . ?
C5 U1 P1 142.61(14) . . ?
C1 U1 P1 148.20(14) . . ?
C4 U1 P1 149.83(14) . . ?
P2 U1 P1 69.54(4) . . ?
N1 U1 I2 88.19(14) . . ?
N2 U1 I2 90.72(14) . . ?
C2 U1 I2 91.43(13) . . ?
C3 U1 I2 87.19(15) . . ?
C5 U1 I2 134.82(14) . . ?
C1 U1 I2 119.08(14) . . ?
C4 U1 I2 112.17(16) . . ?
P2 U1 I2 151.82(3) . . ?
P1 U1 I2 82.33(3) . . ?
C6 P1 C7 99.7(3) . . ?
C6 P1 C8 103.0(3) . . ?
C7 P1 C8 101.0(3) . . ?
C6 P1 U1 121.3(2) . . ?
C7 P1 U1 120.5(2) . . ?
C8 P1 U1 108.4(2) . . ?
C10 P2 C11 102.1(4) . . ?
C10 P2 C9 101.5(3) . . ?
C11 P2 C9 103.0(3) . . ?
C10 P2 U1 116.8(3) . . ?
C11 P2 U1 120.3(3) . . ?
C9 P2 U1 110.8(2) . . ?
C12 N1 U1 168.3(4) . . ?
C16 N2 U1 163.9(4) . . ?
C5 C1 C2 108.1(6) . . ?
C5 C1 U1 75.8(4) . . ?
C2 C1 U1 74.3(3) . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 U1 76.9(3) . . ?
C3 C2 U1 75.4(3) . . ?
C4 C3 C2 107.0(6) . . ?
C4 C3 U1 77.5(4) . . ?
C2 C3 U1 75.3(3) . . ?
C3 C4 C5 107.6(6) . . ?
C3 C4 U1 73.6(3) . . ?
C5 C4 U1 74.6(4) . . ?
C1 C5 C4 108.2(6) . . ?
C1 C5 U1 75.8(4) . . ?
C4 C5 U1 76.1(4) . . ?
C9 C8 P1 111.4(4) . . ?
C8 C9 P2 111.7(5) . . ?
N1 C12 C14 108.5(5) . . ?
N1 C12 C13 110.4(5) . . ?
C14 C12 C13 110.5(5) . . ?
N1 C12 C15 109.6(5) . . ?
C14 C12 C15 110.5(6) . . ?
C13 C12 C15 107.4(5) . . ?
N2 C16 C19 109.0(5) . . ?
N2 C16 C17 110.7(6) . . ?
C19 C16 C17 107.6(6) . . ?
N2 C16 C18 109.3(5) . . ?
C19 C16 C18 109.9(6) . . ?
C17 C16 C18 110.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.178