#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:03:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178800 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/54/4105409.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_4105409
loop_
_publ_author_name
'William J. Evans'
'Christopher A. Traina'
'Joseph W. Ziller'
_publ_section_title
;
 Synthesis of Heteroleptic Uranium (μ-η6:η6-C6H6)2- Sandwich Complexes
 via Facile Displacement of (η5-C5Me5)1- by Ligands of Lower Hapticity
 and Their Conversion to Heteroleptic Bis(imido) Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17473
_journal_page_last               17481
_journal_paper_doi               10.1021/ja9075259
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C41 H69 N4 U'
_chemical_formula_weight         856.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                92.8200(10)
_cell_angle_beta                 91.4350(10)
_cell_angle_gamma                116.5340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9380(7)
_cell_length_b                   10.8469(8)
_cell_length_c                   20.2681(19)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.27
_cell_volume                     1949.6(3)
_computing_cell_refinement       'Bruker SMART APEX2/SAINT'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22088
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.195
_exptl_absorpt_correction_T_max  0.6554
_exptl_absorpt_correction_T_min  0.3759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.7469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                8174
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9075259_si_002_3.cif
_cod_data_source_block           cat19
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4105409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
U1 U 0.318186(7) 1.338094(6) 1.268830(3) 0.01300(3) Uani 1 1 d
N1 N 0.17437(18) 1.30588(16) 1.33763(8) 0.0175(3) Uani 1 1 d
N2 N 0.19123(18) 1.17551(16) 1.21091(8) 0.0191(3) Uani 1 1 d
N3 N 0.36653(19) 1.58028(16) 1.27079(8) 0.0200(3) Uani 1 1 d
N4 N 0.38113(18) 1.47900(16) 1.17370(8) 0.0190(3) Uani 1 1 d
C1 C 0.4432(2) 1.1977(2) 1.33713(10) 0.0185(4) Uani 1 1 d
C2 C 0.5064(2) 1.21088(19) 1.27430(9) 0.0177(4) Uani 1 1 d
C3 C 0.6054(2) 1.3521(2) 1.26875(9) 0.0183(4) Uani 1 1 d
C4 C 0.6038(2) 1.4263(2) 1.32847(10) 0.0197(4) Uani 1 1 d
C5 C 0.5039(2) 1.3305(2) 1.37038(9) 0.0188(4) Uani 1 1 d
C6 C 0.3477(2) 1.0638(2) 1.36647(12) 0.0245(4) Uani 1 1 d
C7 C 0.4913(2) 1.0938(2) 1.22712(12) 0.0260(4) Uani 1 1 d
C8 C 0.7111(2) 1.4111(2) 1.21459(11) 0.0257(4) Uani 1 1 d
C9 C 0.7065(3) 1.5761(2) 1.34521(12) 0.0278(5) Uani 1 1 d
C10 C 0.4798(3) 1.3651(3) 1.44057(11) 0.0267(4) Uani 1 1 d
C17 C 0.0204(2) 1.1189(2) 1.40716(11) 0.0219(4) Uani 1 1 d
C15 C -0.0459(2) 1.3126(2) 1.48890(10) 0.0230(4) Uani 1 1 d
C16 C 0.0865(2) 1.3627(2) 1.44328(10) 0.0200(4) Uani 1 1 d
C20 C -0.2533(2) 1.0552(2) 1.41499(13) 0.0316(5) Uani 1 1 d
C18 C -0.1123(2) 1.0679(2) 1.45285(11) 0.0255(4) Uani 1 1 d
C13 C -0.2250(2) 1.1963(2) 1.39156(12) 0.0289(5) Uani 1 1 d
C14 C -0.1873(2) 1.2995(2) 1.45103(12) 0.0280(5) Uani 1 1 d
C19 C -0.0745(3) 1.1720(2) 1.51255(11) 0.0257(4) Uani 1 1 d
C11 C 0.0509(2) 1.26034(19) 1.38221(9) 0.0178(4) Uani 1 1 d
C12 C -0.0932(2) 1.2469(2) 1.34585(11) 0.0246(4) Uani 1 1 d
C30 C -0.1486(2) 0.8830(2) 1.07191(10) 0.0252(4) Uani 1 1 d
C28 C -0.0034(2) 0.8694(2) 1.08253(10) 0.0228(4) Uani 1 1 d
C29 C -0.0298(3) 0.7550(2) 1.12892(11) 0.0257(4) Uani 1 1 d
C26 C 0.0462(2) 0.9275(2) 1.22587(10) 0.0206(4) Uani 1 1 d
C25 C -0.0778(2) 0.7909(2) 1.19554(10) 0.0229(4) Uani 1 1 d
C24 C -0.2236(2) 0.8042(2) 1.18492(11) 0.0242(4) Uani 1 1 d
C27 C 0.1215(2) 1.0073(2) 1.11301(10) 0.0215(4) Uani 1 1 d
C21 C 0.0754(2) 1.04582(19) 1.17999(9) 0.0182(4) Uani 1 1 d
C22 C -0.0732(2) 1.0559(2) 1.16887(10) 0.0211(4) Uani 1 1 d
C23 C -0.1973(2) 0.9187(2) 1.13839(11) 0.0233(4) Uani 1 1 d
C31 C 0.3745(2) 1.58661(19) 1.20551(10) 0.0186(4) Uani 1 1 d
C33 C 0.3728(2) 1.4638(2) 1.10122(10) 0.0228(4) Uani 1 1 d
C32 C 0.3755(3) 1.7069(2) 1.17016(12) 0.0257(4) Uani 1 1 d
C35 C 0.2091(3) 1.4015(3) 1.07398(12) 0.0290(5) Uani 1 1 d
C34 C 0.4474(3) 1.3749(3) 1.07877(11) 0.0288(5) Uani 1 1 d
C36 C 0.3478(2) 1.6858(2) 1.31220(10) 0.0240(4) Uani 1 1 d
C37 C 0.4082(3) 1.6900(2) 1.38214(11) 0.0281(5) Uani 1 1 d
C38 C 0.1826(3) 1.6572(3) 1.31146(13) 0.0313(5) Uani 1 1 d
C39 C 0.4509(3) 0.9268(3) 1.00921(14) 0.0417(6) Uani 1 1 d
C41 C 0.2216(4) 0.6981(3) 0.97969(17) 0.0476(7) Uani 1 1 d
C40 C 0.3186(4) 0.8432(3) 0.96143(14) 0.0467(7) Uani 1 1 d
H6A H 0.395(4) 1.013(4) 1.3694(17) 0.064(10) Uiso 1 1 d
H6B H 0.255(4) 1.014(4) 1.3469(17) 0.061(10) Uiso 1 1 d
H6C H 0.325(4) 1.083(4) 1.4094(18) 0.066(10) Uiso 1 1 d
H7A H 0.484(3) 1.114(3) 1.1829(15) 0.043(8) Uiso 1 1 d
H7B H 0.403(4) 1.011(3) 1.2333(15) 0.052(9) Uiso 1 1 d
H7C H 0.582(3) 1.074(3) 1.2308(14) 0.046(8) Uiso 1 1 d
H8A H 0.814(3) 1.437(3) 1.2317(14) 0.042(8) Uiso 1 1 d
H8B H 0.709(3) 1.495(3) 1.1989(13) 0.032(7) Uiso 1 1 d
H8C H 0.686(3) 1.341(3) 1.1769(15) 0.045(8) Uiso 1 1 d
H9A H 0.685(3) 1.603(3) 1.3872(14) 0.033(7) Uiso 1 1 d
H9B H 0.699(3) 1.631(3) 1.3157(15) 0.038(8) Uiso 1 1 d
H9C H 0.808(3) 1.597(3) 1.3442(13) 0.036(7) Uiso 1 1 d
H10A H 0.569(4) 1.389(3) 1.4705(15) 0.052(9) Uiso 1 1 d
H10B H 0.394(4) 1.291(3) 1.4553(15) 0.048(8) Uiso 1 1 d
H10C H 0.465(3) 1.445(3) 1.4444(15) 0.047(8) Uiso 1 1 d
H17A H -0.002(3) 1.056(3) 1.3701(14) 0.034(7) Uiso 1 1 d
H17B H 0.112(3) 1.129(2) 1.4300(12) 0.022(6) Uiso 1 1 d
H15A H -0.024(3) 1.374(2) 1.5254(12) 0.020(6) Uiso 1 1 d
H16A H 0.178(3) 1.373(2) 1.4672(11) 0.020(6) Uiso 1 1 d
H16B H 0.108(2) 1.451(2) 1.4287(10) 0.012(5) Uiso 1 1 d
H20A H -0.339(3) 1.020(3) 1.4444(14) 0.037(7) Uiso 1 1 d
H20B H -0.276(3) 0.991(3) 1.3769(13) 0.029(6) Uiso 1 1 d
H18A H -0.131(3) 0.983(3) 1.4660(13) 0.031(7) Uiso 1 1 d
H13A H -0.314(3) 1.186(3) 1.3670(13) 0.035(7) Uiso 1 1 d
H14A H -0.272(3) 1.269(3) 1.4804(13) 0.033(7) Uiso 1 1 d
H14B H -0.172(3) 1.387(3) 1.4373(13) 0.030(7) Uiso 1 1 d
H19A H -0.155(3) 1.140(3) 1.5406(12) 0.027(6) Uiso 1 1 d
H19B H 0.014(3) 1.179(2) 1.5381(12) 0.027(6) Uiso 1 1 d
H12A H -0.071(3) 1.333(3) 1.3289(13) 0.033(7) Uiso 1 1 d
H12B H -0.111(3) 1.184(3) 1.3108(14) 0.032(7) Uiso 1 1 d
H30A H -0.224(3) 0.801(3) 1.0529(12) 0.027(6) Uiso 1 1 d
H30B H -0.137(3) 0.951(3) 1.0410(14) 0.036(7) Uiso 1 1 d
H28A H 0.026(2) 0.849(2) 1.0437(12) 0.021(6) Uiso 1 1 d
H29A H 0.063(3) 0.746(2) 1.1339(12) 0.023(6) Uiso 1 1 d
H29B H -0.102(3) 0.675(3) 1.1097(12) 0.026(6) Uiso 1 1 d
H26A H 0.138(3) 0.918(2) 1.2332(11) 0.021(6) Uiso 1 1 d
H26B H 0.017(3) 0.953(2) 1.2659(12) 0.021(6) Uiso 1 1 d
H25A H -0.096(3) 0.726(3) 1.2249(12) 0.024(6) Uiso 1 1 d
H24A H -0.300(3) 0.720(3) 1.1658(12) 0.022(6) Uiso 1 1 d
H24B H -0.258(3) 0.826(2) 1.2251(13) 0.027(6) Uiso 1 1 d
H27A H 0.140(3) 1.082(3) 1.0848(12) 0.026(6) Uiso 1 1 d
H27B H 0.210(3) 0.993(3) 1.1180(13) 0.030(7) Uiso 1 1 d
H22A H -0.099(3) 1.082(3) 1.2133(14) 0.035(7) Uiso 1 1 d
H22B H -0.049(3) 1.134(3) 1.1420(13) 0.034(7) Uiso 1 1 d
H23A H -0.290(3) 0.934(2) 1.1316(12) 0.024(6) Uiso 1 1 d
H33A H 0.430(3) 1.555(2) 1.0832(11) 0.022(6) Uiso 1 1 d
H32A H 0.408(4) 1.712(4) 1.131(2) 0.071(11) Uiso 1 1 d
H32B H 0.438(5) 1.780(4) 1.187(2) 0.079(13) Uiso 1 1 d
H32C H 0.295(5) 1.707(4) 1.1687(19) 0.070(12) Uiso 1 1 d
H35A H 0.157(3) 1.315(3) 1.0890(14) 0.037(7) Uiso 1 1 d
H35B H 0.208(3) 1.399(3) 1.0260(15) 0.044(8) Uiso 1 1 d
H35C H 0.160(3) 1.458(3) 1.0882(13) 0.037(7) Uiso 1 1 d
H34A H 0.548(3) 1.416(3) 1.0910(12) 0.029(6) Uiso 1 1 d
H34B H 0.433(3) 1.357(3) 1.0323(14) 0.035(7) Uiso 1 1 d
H34C H 0.406(3) 1.290(3) 1.0981(13) 0.028(6) Uiso 1 1 d
H36A H 0.403(3) 1.772(2) 1.2964(11) 0.020(6) Uiso 1 1 d
H37A H 0.360(3) 1.603(3) 1.3992(11) 0.021(6) Uiso 1 1 d
H37B H 0.393(3) 1.754(3) 1.4090(14) 0.040(7) Uiso 1 1 d
H37C H 0.510(3) 1.713(3) 1.3842(13) 0.033(7) Uiso 1 1 d
H38A H 0.149(3) 1.662(3) 1.2691(15) 0.033(7) Uiso 1 1 d
H38B H 0.173(3) 1.724(3) 1.3411(14) 0.041(7) Uiso 1 1 d
H38C H 0.123(3) 1.569(3) 1.3250(13) 0.033(7) Uiso 1 1 d
H39A H 0.414(3) 0.927(3) 1.0534(16) 0.050(8) Uiso 1 1 d
H39B H 0.501(4) 0.873(4) 1.0111(17) 0.062(10) Uiso 1 1 d
H40A H 0.361(4) 0.844(3) 0.9145(16) 0.054(9) Uiso 1 1 d
H40B H 0.255(4) 0.894(4) 0.9596(18) 0.073(11) Uiso 1 1 d
H41A H 0.142(4) 0.651(4) 0.9498(17) 0.055(10) Uiso 1 1 d
H41B H 0.181(4) 0.701(4) 1.0208(18) 0.065(10) Uiso 1 1 d
H41C H 0.282(4) 0.650(4) 0.9867(17) 0.062(10) Uiso 1 1 d
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'
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_3
Cnt1 U1 N1 107.8 .
Cnt1 U1 N2 108.2 .
Cnt1 U1 N3 113.9 .
Cnt1 U1 N4 113.7 .
Cnt1 U1 C31 120.2 .
N1 U1 N2 96.59(7) .
N1 U1 N4 133.45(6) .
N2 U1 N4 89.86(6) .
N1 U1 N3 89.90(6) .
N2 U1 N3 132.92(6) .
N4 U1 N3 54.73(5) .
N1 U1 C1 89.54(6) .
N2 U1 C1 92.92(6) .
N4 U1 C1 136.27(6) .
N3 U1 C1 133.86(6) .
N1 U1 C5 84.17(6) .
N2 U1 C5 122.55(6) .
N4 U1 C5 129.56(6) .
N3 U1 C5 104.47(6) .
C1 U1 C5 29.73(6) .
N1 U1 C4 108.85(6) .
N2 U1 C4 131.99(6) .
N4 U1 C4 100.03(6) .
N3 U1 C4 88.20(6) .
C1 U1 C4 48.91(6) .
C5 U1 C4 29.55(6) .
N1 U1 C2 118.52(6) .
N2 U1 C2 83.36(6) .
N4 U1 C2 108.01(6) .
N3 U1 C2 132.93(6) .
C1 U1 C2 29.72(6) .
C5 U1 C2 48.92(6) .
C4 U1 C2 48.82(6) .
N1 U1 C3 132.83(6) .
N2 U1 C3 105.32(6) .
N4 U1 C3 88.47(6) .
N3 U1 C3 103.68(6) .
C1 U1 C3 48.82(6) .
C5 U1 C3 48.81(6) .
C4 U1 C3 29.65(6) .
C2 U1 C3 29.43(6) .
N1 U1 C31 110.84(6) .
N2 U1 C31 110.58(6) .
N4 U1 C31 27.56(5) .
N3 U1 C31 27.51(5) .
C1 U1 C31 145.99(6) .
C5 U1 C31 122.68(6) .
C4 U1 C31 97.68(6) .
C2 U1 C31 126.64(6) .
C3 U1 C31 99.81(6) .
C11 N1 U1 170.25(13) .
C21 N2 U1 167.40(14) .
C31 N3 C36 121.39(17) .
C31 N3 U1 94.31(12) .
C36 N3 U1 141.29(13) .
C31 N4 C33 120.97(16) .
C31 N4 U1 94.73(12) .
C33 N4 U1 140.20(12) .
C5 C1 C2 108.03(17) .
C5 C1 C6 126.09(19) .
C2 C1 C6 125.27(19) .
C5 C1 U1 75.28(11) .
C2 C1 U1 76.09(10) .
C6 C1 U1 121.78(13) .
C3 C2 C1 107.92(17) .
C3 C2 C7 125.61(18) .
C1 C2 C7 125.75(19) .
C3 C2 U1 75.69(10) .
C1 C2 U1 74.19(10) .
C7 C2 U1 123.80(13) .
C2 C3 C4 107.98(17) .
C2 C3 C8 126.26(18) .
C4 C3 C8 125.17(18) .
C2 C3 U1 74.88(10) .
C4 C3 U1 74.75(10) .
C8 C3 U1 123.34(13) .
C5 C4 C3 107.80(17) .
C5 C4 C9 127.34(19) .
C3 C4 C9 124.43(19) .
C5 C4 U1 74.43(10) .
C3 C4 U1 75.60(11) .
C9 C4 U1 121.88(14) .
C4 C5 C1 108.28(17) .
C4 C5 C10 124.65(19) .
C1 C5 C10 126.84(19) .
C4 C5 U1 76.01(11) .
C1 C5 U1 74.99(11) .
C10 C5 U1 119.61(13) .
C18 C17 C11 110.90(16) .
C19 C15 C14 109.27(19) .
C19 C15 C16 109.63(16) .
C14 C15 C16 109.54(17) .
C15 C16 C11 110.48(16) .
C18 C20 C13 109.45(18) .
C20 C18 C19 109.47(18) .
C20 C18 C17 109.38(18) .
C19 C18 C17 109.15(18) .
C14 C13 C20 109.58(19) .
C14 C13 C12 109.32(19) .
C20 C13 C12 109.67(19) .
C13 C14 C15 109.68(17) .
C15 C19 C18 109.54(17) .
N1 C11 C12 109.98(16) .
N1 C11 C17 110.38(15) .
C12 C11 C17 108.63(17) .
N1 C11 C16 111.73(16) .
C12 C11 C16 108.34(16) .
C17 C11 C16 107.69(16) .
C13 C12 C11 110.70(17) .
C28 C30 C23 109.67(17) .
C30 C28 C29 109.51(18) .
C30 C28 C27 109.43(17) .
C29 C28 C27 109.74(17) .
C28 C29 C25 109.37(17) .
C25 C26 C21 110.85(16) .
C26 C25 C24 109.63(17) .
C26 C25 C29 109.38(17) .
C24 C25 C29 109.44(17) .
C23 C24 C25 109.40(17) .
C28 C27 C21 110.23(16) .
N2 C21 C22 110.16(15) .
N2 C21 C27 112.07(16) .
C22 C21 C27 108.67(16) .
N2 C21 C26 109.71(15) .
C22 C21 C26 108.12(16) .
C27 C21 C26 108.01(16) .
C23 C22 C21 110.67(16) .
C24 C23 C30 109.42(18) .
C24 C23 C22 109.60(17) .
C30 C23 C22 109.26(17) .
N3 C31 N4 114.88(17) .
N3 C31 C32 122.42(18) .
N4 C31 C32 122.71(18) .
N3 C31 U1 58.18(10) .
N4 C31 U1 57.72(10) .
C32 C31 U1 170.31(15) .
N4 C33 C34 109.35(17) .
N4 C33 C35 110.82(17) .
C34 C33 C35 110.93(18) .
N3 C36 C37 109.38(17) .
N3 C36 C38 110.89(18) .
C37 C36 C38 110.84(19) .
C40 C39 C39 114.9(3) 2_677
C41 C40 C39 114.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cnt1 2.497 .
U1 N1 1.9522(16) .
U1 N2 1.9531(16) .
U1 N4 2.4374(16) .
U1 N3 2.4484(16) .
U1 C1 2.7553(18) .
U1 C5 2.7589(18) .
U1 C4 2.7790(19) .
U1 C2 2.7797(18) .
U1 C3 2.7900(18) .
U1 C31 2.8733(19) .
N1 C11 1.457(2) .
N2 C21 1.458(2) .
N3 C31 1.331(3) .
N3 C36 1.468(2) .
N4 C31 1.334(2) .
N4 C33 1.466(2) .
C1 C5 1.415(3) .
C1 C2 1.419(3) .
C1 C6 1.498(3) .
C2 C3 1.415(3) .
C2 C7 1.501(3) .
C3 C4 1.425(3) .
C3 C8 1.498(3) .
C4 C5 1.413(3) .
C4 C9 1.498(3) .
C5 C10 1.506(3) .
C17 C18 1.537(3) .
C17 C11 1.540(3) .
C15 C19 1.525(3) .
C15 C14 1.530(3) .
C15 C16 1.534(3) .
C16 C11 1.543(3) .
C20 C18 1.528(3) .
C20 C13 1.530(3) .
C18 C19 1.531(3) .
C13 C14 1.522(3) .
C13 C12 1.531(3) .
C11 C12 1.538(3) .
C30 C28 1.525(3) .
C30 C23 1.532(3) .
C28 C29 1.527(3) .
C28 C27 1.540(3) .
C29 C25 1.533(3) .
C26 C25 1.527(3) .
C26 C21 1.548(3) .
C25 C24 1.530(3) .
C24 C23 1.528(3) .
C27 C21 1.541(3) .
C21 C22 1.540(3) .
C22 C23 1.533(3) .
C31 C32 1.515(3) .
C33 C34 1.517(3) .
C33 C35 1.531(3) .
C36 C37 1.516(3) .
C36 C38 1.528(3) .
C39 C40 1.508(4) .
C39 C39 1.518(6) 2_677
C41 C40 1.504(4) .
