#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012409.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012409
loop_
_publ_author_name
'Le Borgne, Thierry'
'Thu\'ery, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 A dinuclear uranium(IV) complex of the chelating ligand
 1,2,3,4-tetramethyl-5-(2-pyridyl)cyclopentadiene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m8
_journal_page_last               m9
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C36 H52 Cl2 N2 O4 U2'
_chemical_formula_sum            'C36 H52 Cl2 N2 O4 U2'
_chemical_formula_weight         1123.76
_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                 106.420(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6695(8)
_cell_length_b                   18.2129(12)
_cell_length_c                   19.1940(13)
_cell_measurement_reflns_used    20390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.15
_cell_volume                     3913.0(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'kappaCCD software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .953
_diffrn_measurement_device_type  'Nonius kappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .093
_diffrn_reflns_av_sigmaI/netI    .103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20386
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    8.441
_exptl_absorpt_correction_T_max  .430
_exptl_absorpt_correction_T_min  .108
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON DELABS (Spek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .81
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      .908
_refine_ls_R_factor_all          .290
_refine_ls_R_factor_gt           .0866
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .117
_refine_ls_wR_factor_ref         .184
_reflns_number_gt                2097
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    bm1473.cif
_[local]_cod_data_source_block   (I)
_cod_database_code               2012409
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
U1 .10341(11) .16882(6) .30735(7) .0598(4) Uani d . 1 U
U2 .34633(12) .28100(6) .34764(7) .0628(4) Uani d . 1 U
Cl1 .2239(7) .0498(4) .3624(4) .073(2) Uani d . 1 Cl
Cl2 .2217(7) .3978(4) .2973(5) .084(3) Uani d . 1 Cl
O1 .2213(16) .2268(9) .3909(9) .064(5) Uani d . 1 O
O2 .2338(17) .2209(9) .2659(9) .071(6) Uani d . 1 O
O3 .0370(18) .1138(12) .2064(11) .089(7) Uani d U 1 O
O4 .412(2) .3357(13) .4522(12) .109(8) Uani d U 1 O
N1 -.028(2) .2777(13) .2452(13) .071(7) Uani d . 1 N
N2 .4801(18) .1733(11) .4032(12) .051(6) Uani d . 1 N
C1 -.025(3) .3243(16) .1930(15) .074(9) Uani d . 1 C
H1 .0446 .3297 .1788 .089 Uiso calc R 1 H
C2 -.123(4) .3639(19) .1605(19) .109(13) Uani d . 1 C
H2 -.1172 .3987 .1263 .131 Uiso calc R 1 H
C3 -.234(3) .3562(15) .1746(16) .081(10) Uani d . 1 C
H3 -.3007 .3838 .1503 .097 Uiso calc R 1 H
C4 -.239(3) .3032(14) .2287(14) .061(8) Uani d . 1 C
H4 -.3091 .2919 .2400 .073 Uiso calc R 1 H
C5 -.128(3) .2692(16) .2638(17) .070(9) Uani d . 1 C
C6 -.107(2) .2157(14) .3248(16) .060(8) Uani d . 1 C
C7 -.127(2) .1405(13) .3157(15) .060(8) Uani d . 1 C
C8 -.057(2) .1044(14) .3775(14) .077(10) Uani d . 1 C
C9 .005(2) .1561(15) .4267(14) .057(8) Uani d . 1 C
C10 -.023(2) .2259(14) .3920(13) .042(6) Uani d . 1 C
C11 -.219(3) .0995(15) .2516(15) .083(10) Uani d . 1 C
H11A -.1974 .0487 .2515 .124 Uiso calc R 1 H
H11B -.2193 .1215 .2061 .124 Uiso calc R 1 H
H11C -.2977 .1032 .2581 .124 Uiso calc R 1 H
C12 -.062(3) .0237(13) .3878(13) .071(9) Uani d . 1 C
H12A .0174 .0050 .4068 .106 Uiso calc R 1 H
H12B -.0995 .0008 .3419 .106 Uiso calc R 1 H
H12C -.1076 .0134 .4212 .106 Uiso calc R 1 H
C13 .094(3) .1447(15) .5033(14) .082(10) Uani d . 1 C
H13A .0512 .1436 .5391 .123 Uiso calc R 1 H
H13B .1508 .1844 .5139 .123 Uiso calc R 1 H
H13C .1362 .0991 .5043 .123 Uiso calc R 1 H
C14 .017(2) .3007(13) .4240(14) .069(10) Uani d . 1 C
H14A .0863 .2953 .4650 .104 Uiso calc R 1 H
H14B -.0462 .3232 .4394 .104 Uiso calc R 1 H
H14C .0363 .3310 .3880 .104 Uiso calc R 1 H
C15 .487(3) .1226(15) .4575(15) .059(9) Uani d . 1 C
H15 .4186 .1118 .4714 .070 Uiso calc R 1 H
C16 .589(3) .0889(13) .4906(14) .059(8) Uani d . 1 C
H16 .5885 .0540 .5259 .070 Uiso calc R 1 H
C17 .697(3) .1025(17) .4756(16) .094(11) Uani d . 1 C
H17 .7672 .0777 .4984 .113 Uiso calc R 1 H
C18 .690(4) .1564(19) .4237(19) .109(13) Uani d . 1 C
H18 .7599 .1703 .4130 .130 Uiso calc R 1 H
C19 .584(3) .1904(15) .387(2) .074(11) Uani d . 1 C
C20 .562(3) .2454(18) .3309(16) .072(9) Uani d . 1 C
C21 .572(3) .3227(16) .3404(14) .055(7) Uani d . 1 C
C22 .503(3) .3590(15) .2785(18) .073(9) Uani d . 1 C
C23 .445(3) .3013(18) .228(2) .091(11) Uani d . 1 C
C24 .474(3) .2348(14) .2592(15) .067(9) Uani d . 1 C
C25 .662(3) .3572(16) .4015(17) .106(12) Uani d . 1 C
H25A .6282 .4007 .4163 .159 Uiso calc R 1 H
H25B .7310 .3701 .3867 .159 Uiso calc R 1 H
H25C .6838 .3234 .4415 .159 Uiso calc R 1 H
C26 .496(2) .4400(12) .2675(14) .067(9) Uani d . 1 C
H26A .5339 .4642 .3127 .100 Uiso calc R 1 H
H26B .4142 .4547 .2507 .100 Uiso calc R 1 H
H26C .5366 .4534 .2321 .100 Uiso calc R 1 H
C27 .353(2) .3212(15) .1539(15) .080(9) Uani d . 1 C
H27A .3949 .3350 .1196 .119 Uiso calc R 1 H
H27B .3039 .3614 .1607 .119 Uiso calc R 1 H
H27C .3032 .2794 .1358 .119 Uiso calc R 1 H
C28 .437(2) .1606(12) .2232(15) .076(10) Uani d . 1 C
H28A .3803 .1679 .1765 .114 Uiso calc R 1 H
H28B .4005 .1317 .2531 .114 Uiso calc R 1 H
H28C .5057 .1354 .2174 .114 Uiso calc R 1 H
C29 .003(3) .0347(15) .1959(16) .084(11) Uani d U 1 C
H29A -.0737 .0300 .1594 .101 Uiso calc R 1 H
H29B -.0048 .0142 .2410 .101 Uiso calc R 1 H
C30 .099(3) -.0071(16) .1716(17) .098(11) Uani d U 1 C
H30A .0996 .0094 .1241 .147 Uiso calc R 1 H
H30B .0826 -.0587 .1701 .147 Uiso calc R 1 H
H30C .1761 .0021 .2053 .147 Uiso calc R 1 H
C31 .028(3) .1530(18) .1367(18) .107(12) Uani d U 1 C
H31A .0701 .1250 .1088 .128 Uiso calc R 1 H
H31B .0665 .2004 .1475 .128 Uiso calc R 1 H
C32 -.104(3) .1650(17) .0891(16) .100(11) Uani d U 1 C
H32A -.1556 .1691 .1201 .151 Uiso calc R 1 H
H32B -.1287 .1241 .0568 .151 Uiso calc R 1 H
H32C -.1087 .2093 .0613 .151 Uiso calc R 1 H
C33 .414(3) .4186(19) .4632(19) .122(14) Uani d U 1 C
H33A .4869 .4314 .5005 .146 Uiso calc R 1 H
H33B .4177 .4422 .4184 .146 Uiso calc R 1 H
C34 .310(3) .4484(15) .4844(16) .095(11) Uani d U 1 C
H34A .2374 .4359 .4479 .142 Uiso calc R 1 H
H34B .3165 .5008 .4890 .142 Uiso calc R 1 H
H34C .3082 .4275 .5301 .142 Uiso calc R 1 H
C35 .425(3) .2941(16) .5206(17) .092(11) Uani d U 1 C
H35A .3918 .2452 .5095 .111 Uiso calc R 1 H
H35B .3819 .3189 .5501 .111 Uiso calc R 1 H
C36 .554(3) .2889(16) .5613(16) .104(12) Uani d U 1 C
H36A .5958 .2612 .5333 .155 Uiso calc R 1 H
H36B .5629 .2649 .6070 .155 Uiso calc R 1 H
H36C .5880 .3374 .5697 .155 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 .0621(9) .0551(7) .0622(7) -.0005(7) .0176(7) .0027(7)
U2 .0657(9) .0557(7) .0683(8) .0022(7) .0209(7) .0001(7)
Cl1 .072(6) .059(5) .093(6) -.001(4) .029(5) -.005(5)
Cl2 .075(7) .064(5) .112(7) .013(5) .026(6) .006(5)
O1 .071(15) .053(11) .075(13) -.019(11) .031(12) -.018(11)
O2 .091(16) .046(10) .088(14) -.030(11) .044(13) -.019(11)
O3 .081(18) .102(17) .088(17) -.002(14) .030(14) -.013(15)
O4 .112(11) .107(10) .112(11) .001(9) .037(9) -.005(9)
N1 .062(11) .073(10) .076(10) -.004(9) .018(8) -.004(9)
N2 .036(12) .047(11) .071(13) -.010(10) .016(11) .013(11)
C1 .072(17) .077(15) .066(15) -.007(14) .009(14) .017(14)
C2 .112(15) .112(15) .107(15) -.003(9) .035(10) .004(9)
C3 .082(13) .077(13) .081(13) .004(9) .017(9) .000(9)
C4 .05(2) .08(2) .052(18) .030(16) .002(16) .001(16)
C5 .076(17) .061(15) .073(16) .011(14) .022(14) .009(14)
C6 .039(19) .069(19) .07(2) -.032(17) .015(17) -.012(19)
C7 .058(12) .061(11) .061(11) .012(9) .017(9) -.007(9)
C8 .092(18) .060(15) .087(17) -.016(14) .040(15) .009(14)
C9 .052(15) .066(15) .059(14) .001(13) .023(13) -.006(13)
C10 .038(14) .048(12) .047(13) .010(11) .024(11) .000(12)
C11 .083(17) .074(16) .101(17) -.014(14) .041(15) .010(14)
C12 .10(3) .08(2) .036(17) .012(19) .029(18) .021(16)
C13 .07(3) .11(3) .07(2) .035(19) .03(2) .012(19)
C14 .08(2) .08(2) .07(2) .003(17) .05(2) .013(17)
C15 .05(2) .08(2) .06(2) -.035(17) .032(18) -.047(17)
C16 .075(17) .041(13) .052(14) -.004(13) .005(13) .019(12)
C17 .099(19) .111(19) .080(17) -.010(15) .036(15) .016(15)
C18 .111(17) .108(17) .101(17) .002(13) .020(13) .022(13)
C19 .08(3) .041(17) .12(3) -.034(17) .06(3) -.028(19)
C20 .086(18) .074(16) .054(15) .016(14) .015(14) -.007(14)
C21 .060(16) .058(14) .035(13) -.003(13) -.008(12) .009(13)
C22 .06(2) .053(18) .10(3) .016(16) .01(2) .01(2)
C23 .10(2) .080(17) .095(18) .004(15) .032(15) .009(15)
C24 .058(16) .087(17) .065(15) -.010(14) .031(13) .013(14)
C25 .091(19) .110(19) .117(19) -.021(15) .029(16) -.005(15)
C26 .07(2) .036(15) .09(2) .006(16) .016(19) -.001(17)
C27 .064(17) .095(17) .081(16) -.004(14) .022(14) .022(14)
C28 .07(2) .049(17) .12(3) .024(17) .04(2) .014(19)
C29 .10(3) .06(2) .09(2) -.026(19) .02(2) -.050(19)
C30 .106(19) .083(17) .105(18) .003(15) .030(16) -.006(15)
C31 .11(2) .110(19) .097(18) .006(16) .029(16) .007(16)
C32 .096(19) .117(18) .084(17) -.019(16) .017(15) -.018(15)
C33 .125(18) .115(17) .126(18) .000(13) .036(13) -.013(13)
C34 .097(19) .088(17) .102(18) .017(15) .032(15) -.022(15)
C35 .095(14) .094(14) .089(13) .006(9) .028(10) -.004(9)
C36 .104(14) .113(14) .094(14) .003(9) .029(10) .003(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .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'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_publ_flag
O1 U1 O2 71.0(6) ?
O1 U1 O3 159.0(7) ?
O1 U1 N1 98.3(7) ?
O3 U1 N1 85.7(8) ?
O2 U1 N1 83.2(8) ?
O2 U1 O3 89.1(7) ?
O1 U1 Cl1 86.9(5) ?
O3 U1 Cl1 89.6(6) ?
O2 U1 Cl1 99.2(5) ?
N1 U1 Cl1 174.8(5) ?
O2 U2 O1 71.8(6) ?
O2 U2 O4 158.5(7) ?
O1 U2 O4 87.4(7) ?
O2 U2 N2 95.3(7) ?
O1 U2 N2 83.4(7) ?
O4 U2 N2 87.3(8) ?
O2 U2 Cl2 89.0(6) ?
O1 U2 Cl2 98.8(5) ?
O4 U2 Cl2 89.0(7) ?
N2 U2 Cl2 175.6(5) ?
U1 O1 U2 108.3(7) yes
U1 O2 U2 108.8(7) yes
C31 O3 C29 113(2) ?
C31 O3 U1 120.5(19) ?
C29 O3 U1 126.4(18) ?
C35 O4 C33 113(2) ?
C35 O4 U2 120.2(18) ?
C33 O4 U2 125(2) ?
C1 N1 C5 120(3) ?
C1 N1 U1 134(2) ?
C5 N1 U1 104(2) ?
C19 N2 C15 117(3) ?
C19 N2 U2 102.0(19) ?
C15 N2 U2 136.8(17) ?
N1 C1 C2 119(3) ?
N1 C1 H1 120.4 ?
C2 C1 H1 120.4 ?
C1 C2 C3 125(4) ?
C1 C2 H2 117.6 ?
C3 C2 H2 117.6 ?
C2 C3 C4 116(3) ?
C2 C3 H3 122.2 ?
C4 C3 H3 122.2 ?
C5 C4 C3 115(3) ?
C5 C4 H4 122.4 ?
C3 C4 H4 122.4 ?
N1 C5 C4 125(3) ?
N1 C5 C6 109(3) ?
C4 C5 C6 126(3) ?
C7 C6 C10 107(3) ?
C7 C6 C5 124(3) ?
C10 C6 C5 124(2) ?
C6 C7 C8 109(3) ?
C6 C7 C11 128(2) ?
C8 C7 C11 123(2) ?
C9 C8 C7 109(2) ?
C9 C8 C12 128(3) ?
C7 C8 C12 123(2) ?
C8 C9 C10 106(2) ?
C8 C9 C13 130(3) ?
C10 C9 C13 124(2) ?
C6 C10 C9 109(2) ?
C6 C10 C14 124(2) ?
C9 C10 C14 127(2) ?
C7 C11 H11A 109.5 ?
C7 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C7 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C8 C12 H12A 109.5 ?
C8 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C8 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C9 C13 H13A 109.5 ?
C9 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C9 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C10 C14 H14A 109.5 ?
C10 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C10 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C16 C15 N2 121(2) ?
C16 C15 H15 119.3 ?
N2 C15 H15 119.3 ?
C15 C16 C17 124(3) ?
C15 C16 H16 117.9 ?
C17 C16 H16 117.9 ?
C18 C17 C16 114(3) ?
C18 C17 H17 123.1 ?
C16 C17 H17 123.1 ?
C17 C18 C19 123(4) ?
C17 C18 H18 118.6 ?
C19 C18 H18 118.6 ?
N2 C19 C18 120(3) ?
N2 C19 C20 110(3) ?
C18 C19 C20 130(3) ?
C21 C20 C19 127(3) ?
C21 C20 C24 105(3) ?
C19 C20 C24 123(3) ?
C22 C21 C20 111(3) ?
C22 C21 C25 126(3) ?
C20 C21 C25 123(3) ?
C21 C22 C23 106(3) ?
C21 C22 C26 126(3) ?
C23 C22 C26 128(3) ?
C24 C23 C22 110(3) ?
C24 C23 C27 129(3) ?
C22 C23 C27 121(3) ?
C23 C24 C20 109(3) ?
C23 C24 C28 126(3) ?
C20 C24 C28 125(3) ?
C21 C25 H25A 109.5 ?
C21 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C21 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C22 C26 H26A 109.5 ?
C22 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C22 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C23 C27 H27A 109.5 ?
C23 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C23 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C24 C28 H28A 109.5 ?
C24 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C24 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
O3 C29 C30 109(2) ?
O3 C29 H29A 109.9 ?
C30 C29 H29A 109.9 ?
O3 C29 H29B 109.9 ?
C30 C29 H29B 109.9 ?
H29A C29 H29B 108.3 ?
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
O3 C31 C32 114(3) ?
O3 C31 H31A 108.8 ?
C32 C31 H31A 108.8 ?
O3 C31 H31B 108.8 ?
C32 C31 H31B 108.8 ?
H31A C31 H31B 107.7 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C34 C33 O4 114(3) ?
C34 C33 H33A 108.7 ?
O4 C33 H33A 108.7 ?
C34 C33 H33B 108.7 ?
O4 C33 H33B 108.7 ?
H33A C33 H33B 107.6 ?
C33 C34 H34A 109.5 ?
C33 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
C33 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
O4 C35 C36 109(3) ?
O4 C35 H35A 109.8 ?
C36 C35 H35A 109.8 ?
O4 C35 H35B 109.8 ?
C36 C35 H35B 109.8 ?
H35A C35 H35B 108.3 ?
C35 C36 H36A 109.5 ?
C35 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C35 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 2.081(17) yes
U1 O2 2.129(16) yes
U1 O3 2.12(2) yes
U1 N1 2.59(2) yes
U1 Cl1 2.637(7) yes
U1 C6 2.71(3) yes
U1 C7 2.78(3) yes
U1 C8 2.85(3) yes
U1 C9 2.84(2) yes
U1 C10 2.69(2) yes
U2 O1 2.116(15) yes
U2 O2 2.054(17) yes
U2 O4 2.18(2) yes
U2 N2 2.55(2) yes
U2 Cl2 2.604(8) yes
U2 C20 2.70(3) yes
U2 C21 2.79(3) yes
U2 C22 2.92(3) yes
U2 C23 2.87(3) yes
U2 C24 2.69(3) yes
U1 U2 3.4013(18) yes
O3 C29 1.49(3) ?
O3 C31 1.49(3) ?
O4 C35 1.49(3) ?
O4 C33 1.52(3) ?
N1 C1 1.32(3) ?
N1 C5 1.32(3) ?
N2 C19 1.37(3) ?
N2 C15 1.38(3) ?
C1 C2 1.35(4) ?
C1 H1 .9300 ?
C2 C3 1.40(4) ?
C2 H2 .9300 ?
C3 C4 1.43(3) ?
C3 H3 .9300 ?
C4 C5 1.41(3) ?
C4 H4 .9300 ?
C5 C6 1.49(3) ?
C6 C7 1.39(3) ?
C6 C10 1.40(3) ?
C7 C8 1.40(4) ?
C7 C11 1.58(3) ?
C8 C9 1.38(4) ?
C8 C12 1.49(3) ?
C9 C10 1.43(3) ?
C9 C13 1.56(3) ?
C10 C14 1.51(3) ?
C11 H11A .9600 ?
C11 H11B .9600 ?
C11 H11C .9600 ?
C12 H12A .9600 ?
C12 H12B .9600 ?
C12 H12C .9600 ?
C13 H13A .9600 ?
C13 H13B .9600 ?
C13 H13C .9600 ?
C14 H14A .9600 ?
C14 H14B .9600 ?
C14 H14C .9600 ?
C15 C16 1.33(3) ?
C15 H15 .9300 ?
C16 C17 1.39(4) ?
C16 H16 .9300 ?
C17 C18 1.38(4) ?
C17 H17 .9300 ?
C18 C19 1.39(4) ?
C18 H18 .9300 ?
C19 C20 1.44(4) ?
C20 C21 1.42(3) ?
C20 C24 1.48(4) ?
C21 C22 1.40(3) ?
C21 C25 1.47(3) ?
C22 C23 1.46(4) ?
C22 C26 1.49(3) ?
C23 C24 1.35(4) ?
C23 C27 1.56(4) ?
C24 C28 1.52(4) ?
C25 H25A .9600 ?
C25 H25B .9600 ?
C25 H25C .9600 ?
C26 H26A .9600 ?
C26 H26B .9600 ?
C26 H26C .9600 ?
C27 H27A .9600 ?
C27 H27B .9600 ?
C27 H27C .9600 ?
C28 H28A .9600 ?
C28 H28B .9600 ?
C28 H28C .9600 ?
C29 C30 1.54(3) ?
C29 H29A .9700 ?
C29 H29B .9700 ?
C30 H30A .9600 ?
C30 H30B .9600 ?
C30 H30C .9600 ?
C31 C32 1.56(4) ?
C31 H31A .9700 ?
C31 H31B .9700 ?
C32 H32A .9600 ?
C32 H32B .9600 ?
C32 H32C .9600 ?
C33 C34 1.49(3) ?
C33 H33A .9700 ?
C33 H33B .9700 ?
C34 H34A .9600 ?
C34 H34B .9600 ?
C34 H34C .9600 ?
C35 C36 1.49(4) ?
C35 H35A .9700 ?
C35 H35B .9700 ?
C36 H36A .9600 ?
C36 H36B .9600 ?
C36 H36C .9600 ?