#------------------------------------------------------------------------------
#$Date: 2018-08-09 19:48:09 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104025.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_7104025
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Rivière, Eric'
'Girerd, Jean-Jacques'
'Ephritikhine, Michel'
_publ_section_title
;
 Structure and magnetism of the first strictly dinuclear compound
 containing paramagnetic 3d and 5f metal ions. Major influence of the CuII
 ion coordination on the exchange CuII--UIV interaction
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   6
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              762
_journal_page_last               763
_journal_paper_doi               10.1039/b212635d
_journal_year                    2003
_chemical_formula_sum            'C43.5 H39.5 Cu2 N5.5 O8 U'
_chemical_formula_weight         1132.42
_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                 90.315(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3373(5)
_cell_length_b                   13.4223(11)
_cell_length_c                   31.0552(14)
_cell_measurement_reflns_used    25869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.03
_cell_volume                     4308.9(5)
_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, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25869
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0699
_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)+(0.0577P)²+57.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                5201
_reflns_number_total             7837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212635d.txt
_cod_data_source_block           3.1.5py
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_original_formula_sum        'C43.50 H39.50 Cu2 N5.50 O8 U'
_cod_database_code               7104025
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
U U -1.01655(5) -0.49353(4) 0.142821(17) 0.02934(18) Uani 1 1 d . . .
Cu1 Cu -0.84968(18) -0.57743(16) 0.23568(6) 0.0404(5) Uani 1 1 d . . .
Cu2 Cu -1.17826(18) -0.38237(15) 0.05430(6) 0.0396(5) Uani 1 1 d D . .
O1 O -0.9811(9) -0.3260(7) 0.1569(3) 0.037(2) Uani 1 1 d . . .
O2 O -0.9001(10) -0.4604(8) 0.2082(3) 0.040(3) Uani 1 1 d . . .
O3 O -0.9370(9) -0.6277(9) 0.1876(3) 0.043(3) Uani 1 1 d . . .
O4 O -1.0623(9) -0.6565(7) 0.1186(3) 0.034(2) Uani 1 1 d . . .
N1 N -0.7575(13) -0.5207(11) 0.2826(4) 0.046(4) Uani 1 1 d . . .
N2 N -0.8076(12) -0.7069(12) 0.2589(4) 0.045(4) Uani 1 1 d . . .
C1 C -0.9127(14) -0.2932(13) 0.1919(6) 0.045(4) Uani 1 1 d . . .
C2 C -0.8682(15) -0.3671(13) 0.2205(5) 0.039(4) Uani 1 1 d . . .
C3 C -0.7966(16) -0.3471(12) 0.2588(6) 0.044(4) Uani 1 1 d . . .
C4 C -0.7746(17) -0.2471(13) 0.2682(6) 0.047(4) Uani 1 1 d . . .
H4 H -0.7313 -0.2305 0.2936 0.056 Uiso 1 1 calc R . .
C5 C -0.8140(16) -0.1748(13) 0.2420(6) 0.048(5) Uani 1 1 d . . .
H5 H -0.7929 -0.1093 0.2488 0.058 Uiso 1 1 calc R . .
C6 C -0.8894(16) -0.1947(14) 0.2029(6) 0.049(4) Uani 1 1 d . . .
H6 H -0.9208 -0.1428 0.1860 0.059 Uiso 1 1 calc R . .
C7 C -0.7458(15) -0.4276(14) 0.2857(5) 0.042(4) Uani 1 1 d . . .
H7 H -0.6965 -0.4064 0.3091 0.051 Uiso 1 1 calc R . .
C8 C -0.6885(14) -0.5997(13) 0.3084(5) 0.043(4) Uani 1 1 d . . .
C9 C -0.7581(18) -0.6944(14) 0.3038(6) 0.056(5) Uani 1 1 d . . .
H9A H -0.8300 -0.6960 0.3237 0.068 Uiso 1 1 calc R . .
H9B H -0.7006 -0.7492 0.3109 0.068 Uiso 1 1 calc R . .
C10 C -0.8413(15) -0.7904(13) 0.2420(6) 0.043(4) Uani 1 1 d . . .
H10 H -0.8250 -0.8480 0.2577 0.052 Uiso 1 1 calc R . .
C11 C -0.8994(16) -0.8008(13) 0.2025(6) 0.046(4) Uani 1 1 d . . .
C12 C -0.9514(15) -0.7245(12) 0.1761(5) 0.039(4) Uani 1 1 d . . .
C13 C -1.0183(14) -0.7371(11) 0.1382(5) 0.035(3) Uani 1 1 d . . .
C14 C -1.0347(15) -0.8356(12) 0.1232(6) 0.049(4) Uani 1 1 d . . .
H14 H -1.0794 -0.8478 0.0977 0.059 Uiso 1 1 calc R . .
C15 C -0.9822(18) -0.9165(14) 0.1476(6) 0.053(5) Uani 1 1 d . . .
H15 H -0.9912 -0.9809 0.1369 0.064 Uiso 1 1 calc R . .
C16 C -0.9218(17) -0.9031(12) 0.1843(7) 0.052(5) Uani 1 1 d . . .
H16 H -0.8922 -0.9583 0.1996 0.062 Uiso 1 1 calc R . .
C17 C -0.684(2) -0.5661(17) 0.3565(6) 0.070(6) Uani 1 1 d . . .
H17A H -0.7695 -0.5461 0.3653 0.105 Uiso 1 1 calc R . .
H17B H -0.6260 -0.5109 0.3596 0.105 Uiso 1 1 calc R . .
H17C H -0.6554 -0.6204 0.3741 0.105 Uiso 1 1 calc R . .
C18 C -0.5520(16) -0.6098(13) 0.2901(6) 0.050(4) Uani 1 1 d . . .
H18A H -0.5049 -0.6590 0.3063 0.075 Uiso 1 1 calc R . .
H18B H -0.5082 -0.5468 0.2922 0.075 Uiso 1 1 calc R . .
H18C H -0.5571 -0.6298 0.2605 0.075 Uiso 1 1 calc R . .
O5 O -1.1978(9) -0.4872(7) 0.1867(3) 0.032(2) Uani 1 1 d . . .
O6 O -1.2161(9) -0.4369(8) 0.1078(3) 0.036(2) Uani 1 1 d . . .
O7 O -1.0170(9) -0.4359(8) 0.0691(3) 0.034(2) Uani 1 1 d . . .
O8 O -0.8202(8) -0.5034(8) 0.1078(3) 0.033(2) Uani 1 1 d . . .
N3 N -1.3419(9) -0.3159(7) 0.0450(3) 0.069(4) Uani 1 1 d DU . .
N4 N -1.1202(9) -0.3300(10) -0.0006(2) 0.055(3) Uani 1 1 d DU . .
C19 C -1.3100(14) -0.4487(11) 0.1751(5) 0.035(4) Uani 1 1 d . . .
C20 C -1.3218(13) -0.4181(12) 0.1313(5) 0.036(4) Uani 1 1 d . . .
C21 C -1.4284(15) -0.3643(13) 0.1148(6) 0.045(4) Uani 1 1 d . . .
C22 C -1.5350(16) -0.3505(14) 0.1444(6) 0.052(5) Uani 1 1 d . . .
H22 H -1.6090 -0.3169 0.1353 0.063 Uiso 1 1 calc R . .
C23 C -1.5274(17) -0.3858(15) 0.1848(7) 0.059(5) Uani 1 1 d . . .
H23 H -1.5985 -0.3779 0.2027 0.070 Uiso 1 1 calc R . .
C24 C -1.4171(15) -0.4340(12) 0.2012(6) 0.042(4) Uani 1 1 d . . .
H24 H -1.4158 -0.4562 0.2295 0.051 Uiso 1 1 calc R . .
C25 C -1.4303(15) -0.3170(12) 0.0720(4) 0.055(5) Uani 1 1 d D . .
H25 H -1.5062 -0.2843 0.0643 0.066 Uiso 1 1 calc R . .
C26 C -1.3317(6) -0.2385(5) 0.0106(2) 0.070(4) Uani 1 1 d DU . .
C27 C -1.2315(9) -0.2757(8) -0.02087(19) 0.056(3) Uani 1 1 d DU . .
H27A H -1.2735 -0.3198 -0.0414 0.067 Uiso 1 1 calc R . .
H27B H -1.1979 -0.2193 -0.0368 0.067 Uiso 1 1 calc R . .
C28 C -1.0086(8) -0.3452(11) -0.0160(5) 0.042(4) Uani 1 1 d D . .
H28 H -0.9948 -0.3231 -0.0440 0.050 Uiso 1 1 calc R . .
C29 C -0.9073(14) -0.3902(12) 0.0039(5) 0.036(4) Uani 1 1 d . . .
C30 C -0.9089(14) -0.4314(11) 0.0461(5) 0.033(3) Uani 1 1 d . . .
C31 C -0.7989(15) -0.4699(11) 0.0675(5) 0.038(4) Uani 1 1 d . . .
C32 C -0.6833(15) -0.4736(12) 0.0453(6) 0.041(4) Uani 1 1 d . . .
H32 H -0.6098 -0.5002 0.0583 0.049 Uiso 1 1 calc R . .
C33 C -0.6777(17) -0.4368(13) 0.0029(6) 0.048(4) Uani 1 1 d . . .
H33 H -0.5994 -0.4393 -0.0116 0.058 Uiso 1 1 calc R . .
C34 C -0.7844(17) -0.3972(13) -0.0178(6) 0.049(4) Uani 1 1 d . . .
H34 H -0.7771 -0.3749 -0.0461 0.058 Uiso 1 1 calc R . .
C35 C -1.2828(14) -0.1416(6) 0.0292(5) 0.080 Uiso 1 1 d D . .
H35A H -1.3471 -0.0908 0.0253 0.120 Uiso 1 1 calc R . .
H35B H -1.2047 -0.1224 0.0148 0.120 Uiso 1 1 calc R . .
H35C H -1.2655 -0.1500 0.0594 0.120 Uiso 1 1 calc R . .
C36 C -1.4582(8) -0.2287(12) -0.0135(4) 0.080 Uiso 1 1 d D . .
H36A H -1.4991 -0.2928 -0.0154 0.120 Uiso 1 1 calc R . .
H36B H -1.4423 -0.2038 -0.0420 0.120 Uiso 1 1 calc R . .
H36C H -1.5138 -0.1834 0.0015 0.120 Uiso 1 1 calc R . .
N5 N -0.5205(15) -0.3369(12) 0.3681(5) 0.056(4) Uani 1 1 d . . .
C37 C -0.410(3) -0.298(2) 0.3529(9) 0.096(8) Uani 1 1 d U . .
H37 H -0.3510 -0.3414 0.3403 0.115 Uiso 1 1 calc R . .
C38 C -0.379(3) -0.197(2) 0.3547(8) 0.094(8) Uani 1 1 d U . .
H38 H -0.2955 -0.1742 0.3489 0.113 Uiso 1 1 calc R . .
C39 C -0.4738(16) -0.1335(13) 0.3654(6) 0.050(5) Uani 1 1 d . . .
H39 H -0.4610 -0.0651 0.3631 0.060 Uiso 1 1 calc R . .
C40 C -0.5864(18) -0.1688(16) 0.3792(6) 0.054(5) Uani 1 1 d . . .
H40 H -0.6509 -0.1251 0.3880 0.065 Uiso 1 1 calc R . .
C41 C -0.6069(17) -0.2690(17) 0.3804(6) 0.058(5) Uani 1 1 d . . .
H41 H -0.6863 -0.2915 0.3904 0.069 Uiso 1 1 calc R . .
N6 N -0.710(3) -0.102(2) 0.1108(6) 0.074(4) Uani 0.50 1 d PGU . .
C42 C -0.797(2) -0.166(2) 0.0913(8) 0.074(4) Uani 0.50 1 d PGU . .
H42 H -0.8547 -0.2028 0.1080 0.088 Uiso 0.50 1 calc PR . .
C43 C -0.800(2) -0.176(2) 0.0467(8) 0.074(4) Uani 0.50 1 d PGU . .
H43 H -0.8582 -0.2193 0.0336 0.088 Uiso 0.50 1 calc PR . .
C44 C -0.714(3) -0.122(2) 0.0217(6) 0.074(4) Uani 0.50 1 d PGU . .
H44 H -0.7153 -0.1282 -0.0081 0.088 Uiso 0.50 1 calc PR . .
C45 C -0.626(2) -0.057(2) 0.0412(8) 0.074(4) Uani 0.50 1 d PGU . .
H45 H -0.5690 -0.0205 0.0244 0.088 Uiso 0.50 1 calc PR . .
C46 C -0.624(2) -0.0472(19) 0.0857(8) 0.073(4) Uani 0.50 1 d PGU . .
H46 H -0.5656 -0.0040 0.0988 0.088 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O8 U O1 90.4(4) . . ?
O8 U O5 172.1(3) . . ?
O1 U O5 88.9(3) . . ?
O8 U O4 88.4(3) . . ?
O1 U O4 171.8(4) . . ?
O5 U O4 93.4(3) . . ?
O8 U O2 88.3(3) . . ?
O1 U O2 65.3(4) . . ?
O5 U O2 84.2(3) . . ?
O4 U O2 122.7(4) . . ?
O8 U O3 86.0(3) . . ?
O1 U O3 124.1(4) . . ?
O5 U O3 87.9(3) . . ?
O4 U O3 63.9(4) . . ?
O2 U O3 58.9(4) . . ?
O8 U O7 64.6(3) . . ?
O1 U O7 82.4(4) . . ?
O5 U O7 123.1(3) . . ?
O4 U O7 89.7(3) . . ?
O2 U O7 137.9(4) . . ?
O3 U O7 141.5(4) . . ?
O8 U O6 123.3(3) . . ?
O1 U O6 85.1(4) . . ?
O5 U O6 64.5(3) . . ?
O4 U O6 88.8(3) . . ?
O2 U O6 137.5(4) . . ?
O3 U O6 140.4(3) . . ?
O7 U O6 58.8(3) . . ?
Cu1 U Cu2 173.62(5) . . ?
O2 Cu1 O3 78.7(5) . . ?
O2 Cu1 N1 98.8(5) . . ?
O3 Cu1 N1 176.9(6) . . ?
O2 Cu1 N2 173.4(6) . . ?
O3 Cu1 N2 94.6(6) . . ?
N1 Cu1 N2 87.8(6) . . ?
O6 Cu2 O7 79.7(4) . . ?
O6 Cu2 N3 97.3(3) . . ?
O7 Cu2 N3 172.9(5) . . ?
O6 Cu2 N4 174.0(3) . . ?
O7 Cu2 N4 94.3(3) . . ?
N3 Cu2 N4 88.6(4) . . ?
C7 N1 C8 127.9(15) . . ?
C10 N2 C9 124.9(15) . . ?
O1 C1 C6 126.3(17) . . ?
O1 C1 C2 116.2(15) . . ?
C6 C1 C2 117.4(17) . . ?
O2 C2 C1 113.3(14) . . ?
O2 C2 C3 122.5(15) . . ?
C1 C2 C3 124.2(16) . . ?
C4 C3 C2 116.2(17) . . ?
C4 C3 C7 122.2(16) . . ?
C2 C3 C7 121.5(15) . . ?
C5 C4 C3 121.7(18) . . ?
C4 C5 C6 122.4(16) . . ?
C1 C6 C5 118.0(17) . . ?
N1 C7 C3 131.0(16) . . ?
C9 C8 N1 109.1(13) . . ?
C9 C8 C18 109.9(15) . . ?
N1 C8 C18 107.5(13) . . ?
C9 C8 C17 110.8(15) . . ?
N1 C8 C17 108.4(15) . . ?
C18 C8 C17 111.1(14) . . ?
C8 C9 N2 110.7(15) . . ?
N2 C10 C11 125.0(17) . . ?
C10 C11 C12 127.4(17) . . ?
C10 C11 C16 119.8(16) . . ?
C12 C11 C16 112.7(16) . . ?
O3 C12 C13 113.5(14) . . ?
O3 C12 C11 120.0(16) . . ?
C13 C12 C11 126.5(16) . . ?
O4 C13 C12 117.6(14) . . ?
O4 C13 C14 125.2(15) . . ?
C12 C13 C14 117.2(15) . . ?
C13 C14 C15 119.6(17) . . ?
C16 C15 C14 122.3(18) . . ?
C15 C16 C11 121.7(17) . . ?
C25 N3 C26 123.1(7) . . ?
C28 N4 C27 128.2(9) . . ?
O5 C19 C24 126.7(15) . . ?
O5 C19 C20 116.4(12) . . ?
C24 C19 C20 116.8(15) . . ?
O6 C20 C21 122.4(14) . . ?
O6 C20 C19 113.5(13) . . ?
C21 C20 C19 123.8(14) . . ?
C20 C21 C22 115.4(16) . . ?
C20 C21 C25 123.7(14) . . ?
C22 C21 C25 120.7(15) . . ?
C23 C22 C21 120.4(17) . . ?
C22 C23 C24 123.0(16) . . ?
C19 C24 C23 120.1(17) . . ?
N3 C25 C21 127.4(14) . . ?
N3 C26 C36 110.5(8) . . ?
N3 C26 C35 110.5(8) . . ?
C36 C26 C35 113.7(9) . . ?
N3 C26 C27 106.5(6) . . ?
C36 C26 C27 107.6(7) . . ?
C35 C26 C27 107.6(8) . . ?
N4 C27 C26 114.6(5) . . ?
N4 C28 C29 127.0(15) . . ?
C28 C29 C30 125.5(14) . . ?
C28 C29 C34 119.7(15) . . ?
C30 C29 C34 114.8(15) . . ?
O7 C30 C31 114.1(13) . . ?
O7 C30 C29 121.7(13) . . ?
C31 C30 C29 124.2(13) . . ?
O8 C31 C32 126.6(15) . . ?
O8 C31 C30 115.1(12) . . ?
C32 C31 C30 118.2(15) . . ?
C31 C32 C33 119.6(16) . . ?
C34 C33 C32 122.3(15) . . ?
C33 C34 C29 120.6(16) . . ?
C41 N5 C37 114.1(19) . . ?
N5 C37 C38 124(3) . . ?
C39 C38 C37 117(3) . . ?
C40 C39 C38 120(2) . . ?
C39 C40 C41 119.8(18) . . ?
N5 C41 C40 124.3(17) . . ?
C42 N6 C46 120.0 . . ?
N6 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 N6 120.0 . . ?
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
U O8 2.311(9) . ?
U O1 2.320(10) . ?
U O5 2.325(9) . ?
U O4 2.360(10) . ?
U O2 2.395(10) . ?
U O3 2.417(10) . ?
U O7 2.417(9) . ?
U O6 2.448(10) . ?
U Cu1 3.536(2) . ?
U Cu2 3.5394(19) . ?
Cu1 O2 1.862(11) . ?
Cu1 O3 1.867(12) . ?
Cu1 N1 1.897(14) . ?
Cu1 N2 1.930(15) . ?
Cu2 O6 1.858(10) . ?
Cu2 O7 1.870(10) . ?
Cu2 N3 1.933(7) . ?
Cu2 N4 1.942(8) . ?
O1 C1 1.36(2) . ?
O2 C2 1.350(19) . ?
O2 O3 2.365(16) . ?
O2 N1 2.853(17) . ?
O3 C12 1.355(19) . ?
O3 N2 2.792(17) . ?
O4 C13 1.321(18) . ?
N1 C7 1.26(2) . ?
N1 C8 1.51(2) . ?
N1 N2 2.65(2) . ?
N2 C10 1.29(2) . ?
N2 C9 1.49(2) . ?
C1 C6 1.39(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.39(2) . ?
C3 C7 1.46(2) . ?
C4 C5 1.33(2) . ?
C5 C6 1.46(2) . ?
C8 C9 1.47(2) . ?
C8 C18 1.53(2) . ?
C8 C17 1.56(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.42(2) . ?
C11 C16 1.50(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.43(2) . ?
C15 C16 1.31(3) . ?
O5 C19 1.318(18) . ?
O6 C20 1.342(16) . ?
O6 O7 2.388(13) . ?
O6 N3 2.846(12) . ?
O7 C30 1.331(16) . ?
O7 N4 2.795(12) . ?
O8 C31 1.349(18) . ?
N3 C25 1.243(10) . ?
N3 C26 1.494(11) . ?
N3 N4 2.708(8) . ?
N4 C28 1.267(10) . ?
N4 C27 1.498(13) . ?
C19 C24 1.39(2) . ?
C19 C20 1.43(2) . ?
C20 C21 1.41(2) . ?
C21 C22 1.45(2) . ?
C21 C25 1.47(2) . ?
C22 C23 1.34(3) . ?
C23 C24 1.40(2) . ?
C26 C36 1.509(11) . ?
C26 C35 1.509(12) . ?
C26 C27 1.513(10) . ?
C28 C29 1.355(18) . ?
C29 C30 1.42(2) . ?
C29 C34 1.45(2) . ?
C30 C31 1.41(2) . ?
C31 C32 1.38(2) . ?
C32 C33 1.41(2) . ?
C33 C34 1.38(2) . ?
N5 C41 1.33(2) . ?
N5 C37 1.34(3) . ?
C37 C38 1.40(4) . ?
C38 C39 1.34(3) . ?
C39 C40 1.33(2) . ?
C40 C41 1.36(3) . ?
N6 C42 1.3900 . ?
N6 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
