#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/31/7013103.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_7013103
loop_
_publ_author_name
'Lionel Salmon'
'Pierre Thuéry'
'Eric Rivière'
'Jean-Jacques Girerd'
'Michel Ephritikhine'
_publ_section_title
;
 Versatility of the nature of the magnetic Cu(II)--U(IV) interaction.
 Syntheses, crystal structures and magnetic properties of Cu2U and CuU
 compounds
;
_journal_issue                   14
_journal_name_full               'Dalton Trans.'
_journal_page_first              2872
_journal_page_last               2880
_journal_paper_doi               10.1039/b304414a
_journal_year                    2003
_chemical_formula_sum            'C56.5 H50.5 N8.5 O8 U Zn2'
_chemical_formula_weight         1345.32
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.631(5)
_cell_angle_beta                 93.623(5)
_cell_angle_gamma                97.892(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7915(10)
_cell_length_b                   13.6115(10)
_cell_length_c                   16.3246(10)
_cell_measurement_reflns_used    17748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.95
_cell_volume                     2574.9(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17748
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0368
_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)+(0.0167P)²+2.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7518
_reflns_number_total             9029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304414a.txt
_cod_data_source_block           '[(ZnL^2^(py))~2~U].2.5py'
_cod_original_formula_sum        'C56.50 H50.50 N8.50 O8 U Zn2'
_cod_database_code               7013103
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.107185(18) 0.731780(15) 0.281688(12) 0.02818(7) Uani 1 1 d . . .
Zn1 Zn -0.01872(5) 0.68437(4) 0.47732(4) 0.02947(14) Uani 1 1 d . . .
Zn2 Zn 0.18981(6) 0.80843(5) 0.08058(4) 0.03646(16) Uani 1 1 d . . .
O1 O -0.0375(3) 0.6345(3) 0.1954(2) 0.0337(9) Uani 1 1 d . . .
O2 O -0.0400(3) 0.6411(3) 0.3532(2) 0.0295(8) Uani 1 1 d . . .
O3 O 0.1295(3) 0.7382(3) 0.4309(2) 0.0316(8) Uani 1 1 d . . .
O4 O 0.2776(3) 0.8221(3) 0.3406(2) 0.0332(8) Uani 1 1 d . . .
O5 O -0.0029(3) 0.8575(3) 0.3110(2) 0.0353(9) Uani 1 1 d . . .
O6 O 0.1152(3) 0.8545(3) 0.1832(2) 0.0326(8) Uani 1 1 d . . .
O7 O 0.2171(3) 0.7097(3) 0.1618(2) 0.0346(9) Uani 1 1 d . . .
O8 O 0.2036(3) 0.5954(3) 0.2791(2) 0.0345(9) Uani 1 1 d . . .
N1 N -0.1386(4) 0.5628(4) 0.4923(3) 0.0398(12) Uani 1 1 d D . .
N2 N 0.0670(4) 0.6994(3) 0.5935(3) 0.0323(10) Uani 1 1 d . . .
N3 N 0.1976(5) 0.9516(4) 0.0464(3) 0.0473(13) Uani 1 1 d . . .
N4 N 0.3284(5) 0.7671(4) 0.0206(3) 0.0555(15) Uani 1 1 d D . .
C1 C -0.1201(5) 0.5720(4) 0.2235(4) 0.0328(12) Uani 1 1 d . . .
C2 C -0.1217(4) 0.5756(4) 0.3095(3) 0.0273(11) Uani 1 1 d . . .
C3 C -0.2045(5) 0.5123(4) 0.3465(4) 0.0328(12) Uani 1 1 d . . .
C4 C -0.2846(5) 0.4442(4) 0.2933(4) 0.0372(13) Uani 1 1 d . . .
H4 H -0.3399 0.4014 0.3158 0.045 Uiso 1 1 calc R . .
C5 C -0.2819(5) 0.4402(4) 0.2095(4) 0.0383(14) Uani 1 1 d . . .
H5 H -0.3348 0.3943 0.1757 0.046 Uiso 1 1 calc R . .
C6 C -0.2005(5) 0.5044(4) 0.1735(4) 0.0357(13) Uani 1 1 d . . .
H6 H -0.2004 0.5017 0.1164 0.043 Uiso 1 1 calc R . .
C7 C -0.2063(5) 0.5090(4) 0.4346(4) 0.0351(13) Uani 1 1 d . . .
H7 H -0.2628 0.4626 0.4519 0.042 Uiso 1 1 calc R . .
C8A C -0.1456(8) 0.5264(7) 0.5756(4) 0.036(2) Uiso 0.623(12) 1 d PDU . .
C9A C -0.1233(7) 0.6179(6) 0.6395(5) 0.038(2) Uiso 0.623(12) 1 d PDU . .
C8B C -0.1732(13) 0.5695(12) 0.5806(6) 0.033(3) Uiso 0.377(12) 1 d PDU . .
C9B C -0.0695(12) 0.5686(8) 0.6407(9) 0.035(4) Uiso 0.377(12) 1 d PDU . .
C10 C 0.0022(5) 0.6674(5) 0.6635(4) 0.0421(14) Uani 1 1 d D . .
C11 C 0.1720(5) 0.7378(4) 0.6109(3) 0.0328(12) Uani 1 1 d . . .
H11 H 0.1990 0.7408 0.6660 0.039 Uiso 1 1 calc R . .
C12 C 0.2549(5) 0.7777(4) 0.5557(3) 0.0305(12) Uani 1 1 d . . .
C13 C 0.2297(4) 0.7781(4) 0.4704(3) 0.0287(11) Uani 1 1 d . . .
C14 C 0.3117(5) 0.8224(4) 0.4196(3) 0.0307(12) Uani 1 1 d . . .
C15 C 0.4193(5) 0.8640(4) 0.4568(4) 0.0355(13) Uani 1 1 d . . .
H15 H 0.4743 0.8930 0.4246 0.043 Uiso 1 1 calc R . .
C16 C 0.4468(5) 0.8634(4) 0.5411(4) 0.0388(14) Uani 1 1 d . . .
H16 H 0.5197 0.8910 0.5643 0.047 Uiso 1 1 calc R . .
C17 C 0.3668(5) 0.8222(4) 0.5899(4) 0.0358(13) Uani 1 1 d . . .
H17 H 0.3856 0.8231 0.6462 0.043 Uiso 1 1 calc R . .
C18 C -0.0108(5) 0.9301(4) 0.2633(3) 0.0343(13) Uani 1 1 d . . .
C19 C 0.0541(5) 0.9295(4) 0.1937(3) 0.0349(13) Uani 1 1 d . . .
C20 C 0.0568(6) 1.0052(4) 0.1406(4) 0.0443(15) Uani 1 1 d . . .
C21 C -0.0143(7) 1.0798(5) 0.1573(4) 0.0558(19) Uani 1 1 d . . .
H21 H -0.0154 1.1303 0.1229 0.067 Uiso 1 1 calc R . .
C22 C -0.0807(6) 1.0792(5) 0.2225(4) 0.0520(17) Uani 1 1 d . . .
H22 H -0.1265 1.1290 0.2319 0.062 Uiso 1 1 calc R . .
C23 C -0.0807(5) 1.0038(4) 0.2759(4) 0.0419(14) Uani 1 1 d . . .
H23 H -0.1276 1.0033 0.3196 0.050 Uiso 1 1 calc R . .
C24 C 0.1314(7) 1.0130(5) 0.0741(4) 0.0528(18) Uani 1 1 d . . .
H24 H 0.1319 1.0704 0.0475 0.063 Uiso 1 1 calc R . .
C25 C 0.2742(7) 0.9827(5) -0.0200(4) 0.068(2) Uani 1 1 d D . .
C26A C 0.3809(10) 0.9337(8) -0.0250(9) 0.062(4) Uiso 0.554(13) 1 d PDU . .
C27A C 0.3505(14) 0.8231(8) -0.0538(7) 0.059(3) Uiso 0.554(13) 1 d PDU . .
C26B C 0.3086(13) 0.8901(9) -0.0703(9) 0.055(4) Uiso 0.446(13) 1 d PDU . .
C27B C 0.3959(12) 0.8314(11) -0.0330(10) 0.059(4) Uiso 0.446(13) 1 d PDU . .
C28 C 0.3810(6) 0.6950(5) 0.0356(4) 0.0490(17) Uani 1 1 d . . .
H28 H 0.4394 0.6839 0.0015 0.059 Uiso 1 1 calc R . .
C29 C 0.3633(5) 0.6282(5) 0.0976(4) 0.0437(15) Uani 1 1 d . . .
C30 C 0.2841(5) 0.6394(4) 0.1587(3) 0.0339(13) Uani 1 1 d . . .
C31 C 0.2770(5) 0.5765(4) 0.2231(4) 0.0354(13) Uani 1 1 d . . .
C32 C 0.3468(5) 0.5018(5) 0.2253(4) 0.0427(15) Uani 1 1 d . . .
H32 H 0.3418 0.4599 0.2670 0.051 Uiso 1 1 calc R . .
C33 C 0.4248(5) 0.4897(5) 0.1645(4) 0.0473(16) Uani 1 1 d . . .
H33 H 0.4708 0.4396 0.1660 0.057 Uiso 1 1 calc R . .
C34 C 0.4332(5) 0.5517(5) 0.1031(4) 0.0501(18) Uani 1 1 d . . .
H34 H 0.4861 0.5434 0.0640 0.060 Uiso 1 1 calc R . .
N5 N -0.1126(4) 0.8011(3) 0.4846(3) 0.0310(10) Uani 1 1 d . . .
C35 C -0.2041(5) 0.7977(4) 0.4297(4) 0.0381(14) Uani 1 1 d . . .
H35 H -0.2254 0.7404 0.3930 0.046 Uiso 1 1 calc R . .
C36 C -0.2666(5) 0.8745(4) 0.4257(4) 0.0389(14) Uani 1 1 d . . .
H36 H -0.3289 0.8695 0.3869 0.047 Uiso 1 1 calc R . .
C37 C -0.2360(5) 0.9605(4) 0.4807(4) 0.0365(13) Uani 1 1 d . . .
H37 H -0.2782 1.0133 0.4800 0.044 Uiso 1 1 calc R . .
C38 C -0.1414(5) 0.9655(4) 0.5363(4) 0.0376(13) Uani 1 1 d . . .
H38 H -0.1176 1.0224 0.5730 0.045 Uiso 1 1 calc R . .
C39 C -0.0834(5) 0.8850(4) 0.5362(4) 0.0391(14) Uani 1 1 d . . .
H39 H -0.0203 0.8886 0.5741 0.047 Uiso 1 1 calc R . .
N6 N 0.0442(4) 0.7280(3) 0.0131(3) 0.0351(11) Uani 1 1 d . . .
C40 C -0.0611(5) 0.7419(4) 0.0346(4) 0.0385(14) Uani 1 1 d . . .
H40 H -0.0678 0.7946 0.0740 0.046 Uiso 1 1 calc R . .
C41 C -0.1589(5) 0.6817(5) 0.0009(4) 0.0446(15) Uani 1 1 d . . .
H41 H -0.2305 0.6935 0.0170 0.053 Uiso 1 1 calc R . .
C42 C -0.1495(5) 0.6033(5) -0.0574(4) 0.0444(15) Uani 1 1 d . . .
H42 H -0.2149 0.5616 -0.0811 0.053 Uiso 1 1 calc R . .
C43 C -0.0427(6) 0.5874(5) -0.0801(4) 0.0550(18) Uani 1 1 d . . .
H43 H -0.0342 0.5343 -0.1185 0.066 Uiso 1 1 calc R . .
C44 C 0.0521(6) 0.6526(5) -0.0442(4) 0.0469(16) Uani 1 1 d . . .
H44 H 0.1243 0.6434 -0.0607 0.056 Uiso 1 1 calc R . .
N7 N 0.3284(6) 0.0630(5) 0.2694(4) 0.0669(17) Uani 1 1 d . . .
C45 C 0.4120(7) 0.0775(6) 0.2141(5) 0.068(2) Uani 1 1 d . . .
H45 H 0.4629 0.0311 0.2091 0.082 Uiso 1 1 calc R . .
C46 C 0.4249(7) 0.1510(5) 0.1686(5) 0.069(2) Uani 1 1 d U . .
H46 H 0.4826 0.1568 0.1324 0.082 Uiso 1 1 calc R . .
C47 C 0.3530(8) 0.2172(6) 0.1757(6) 0.082(3) Uani 1 1 d U . .
H47 H 0.3604 0.2691 0.1425 0.098 Uiso 1 1 calc R . .
C48 C 0.2690(7) 0.2134(6) 0.2290(5) 0.073(2) Uani 1 1 d U . .
H48 H 0.2218 0.2628 0.2336 0.088 Uiso 1 1 calc R . .
C49 C 0.2552(6) 0.1349(5) 0.2759(4) 0.0566(18) Uani 1 1 d . . .
H49 H 0.1972 0.1298 0.3120 0.068 Uiso 1 1 calc R . .
N8 N 0.5866(5) 0.8833(4) 0.1895(3) 0.0473(13) Uani 1 1 d . . .
C50 C 0.5096(5) 0.8328(4) 0.2326(4) 0.0405(14) Uani 1 1 d . . .
H50 H 0.4421 0.8587 0.2422 0.049 Uiso 1 1 calc R . .
C51 C 0.5251(5) 0.7451(4) 0.2633(3) 0.0353(13) Uani 1 1 d . . .
H51 H 0.4701 0.7132 0.2938 0.042 Uiso 1 1 calc R . .
C52 C 0.6246(5) 0.7046(4) 0.2479(4) 0.0370(13) Uani 1 1 d . . .
H52 H 0.6360 0.6438 0.2662 0.044 Uiso 1 1 calc R . .
C53 C 0.7057(5) 0.7558(4) 0.2053(4) 0.0402(14) Uani 1 1 d . . .
H53 H 0.7743 0.7317 0.1958 0.048 Uiso 1 1 calc R . .
C54 C 0.6836(6) 0.8431(5) 0.1772(4) 0.0496(17) Uani 1 1 d . . .
H54 H 0.7386 0.8770 0.1478 0.060 Uiso 1 1 calc R . .
C55 C 0.4824(6) 0.5410(6) 0.4294(5) 0.0578(18) Uani 1 1 d . . .
C56 C 0.4647(6) 0.4399(5) 0.4254(4) 0.0517(17) Uani 1 1 d . . .
C57 C 0.4829(6) 0.3977(5) 0.4978(5) 0.0587(19) Uani 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 O4 85.69(13) . . ?
O8 U O1 88.01(13) . . ?
O4 U O1 165.99(13) . . ?
O8 U O5 167.56(13) . . ?
O4 U O5 95.36(13) . . ?
O1 U O5 93.49(13) . . ?
O8 U O2 88.60(13) . . ?
O4 U O2 126.47(12) . . ?
O1 U O2 65.76(12) . . ?
O5 U O2 80.79(12) . . ?
O8 U O3 86.34(12) . . ?
O4 U O3 65.92(12) . . ?
O1 U O3 126.16(12) . . ?
O5 U O3 82.81(13) . . ?
O2 U O3 60.61(12) . . ?
O8 U O6 126.56(13) . . ?
O4 U O6 85.34(13) . . ?
O1 U O6 88.40(12) . . ?
O5 U O6 65.86(13) . . ?
O2 U O6 136.52(12) . . ?
O3 U O6 135.29(12) . . ?
O8 U O7 66.01(13) . . ?
O4 U O7 83.33(13) . . ?
O1 U O7 82.67(13) . . ?
O5 U O7 126.43(13) . . ?
O2 U O7 140.36(12) . . ?
O3 U O7 140.28(12) . . ?
O6 U O7 60.64(12) . . ?
Zn1 U Zn2 169.172(15) . . ?
O3 Zn1 O2 73.92(14) . . ?
O3 Zn1 N5 105.19(16) . . ?
O2 Zn1 N5 100.27(16) . . ?
O3 Zn1 N1 148.44(18) . . ?
O2 Zn1 N1 87.68(16) . . ?
N5 Zn1 N1 103.15(19) . . ?
O3 Zn1 N2 89.36(17) . . ?
O2 Zn1 N2 154.50(16) . . ?
N5 Zn1 N2 102.66(17) . . ?
N1 Zn1 N2 97.76(18) . . ?
O7 Zn2 O6 74.65(14) . . ?
O7 Zn2 N3 152.80(18) . . ?
O6 Zn2 N3 88.51(18) . . ?
O7 Zn2 N4 88.1(2) . . ?
O6 Zn2 N4 152.2(2) . . ?
N3 Zn2 N4 98.2(2) . . ?
O7 Zn2 N6 98.80(16) . . ?
O6 Zn2 N6 98.65(17) . . ?
N3 Zn2 N6 104.83(19) . . ?
N4 Zn2 N6 105.5(2) . . ?
Zn1 O2 U 110.96(15) . . ?
Zn1 O3 U 111.46(15) . . ?
Zn2 O6 U 111.61(15) . . ?
Zn2 O7 U 111.61(16) . . ?
C7 N1 C8A 114.4(5) . . ?
C7 N1 C8B 119.6(7) . . ?
C11 N2 C10 116.4(5) . . ?
C24 N3 C25 117.8(6) . . ?
C28 N4 C27B 109.5(7) . . ?
C28 N4 C27A 121.6(8) . . ?
O1 C1 C6 124.4(5) . . ?
O1 C1 C2 116.2(5) . . ?
C6 C1 C2 119.4(5) . . ?
O2 C2 C1 115.7(5) . . ?
O2 C2 C3 123.0(5) . . ?
C1 C2 C3 121.3(5) . . ?
C4 C3 C2 117.5(5) . . ?
C4 C3 C7 118.8(5) . . ?
C2 C3 C7 123.6(5) . . ?
C5 C4 C3 121.0(6) . . ?
C4 C5 C6 121.0(5) . . ?
C1 C6 C5 119.8(5) . . ?
N1 C7 C3 127.7(5) . . ?
N1 C8A C9A 107.4(7) . . ?
C8A C9A C10 118.8(7) . . ?
C9B C8B N1 110.4(11) . . ?
C10 C9B C8B 114.8(11) . . ?
N2 C10 C9B 111.0(7) . . ?
N2 C10 C9A 114.8(5) . . ?
N2 C11 C12 128.5(5) . . ?
C13 C12 C17 117.8(5) . . ?
C13 C12 C11 123.6(5) . . ?
C17 C12 C11 118.6(5) . . ?
O3 C13 C12 123.6(5) . . ?
O3 C13 C14 114.9(5) . . ?
C12 C13 C14 121.5(5) . . ?
O4 C14 C15 125.5(5) . . ?
O4 C14 C13 116.6(5) . . ?
C15 C14 C13 117.9(5) . . ?
C14 C15 C16 121.6(5) . . ?
C17 C16 C15 120.2(5) . . ?
C16 C17 C12 121.0(5) . . ?
O5 C18 C23 124.7(5) . . ?
O5 C18 C19 116.7(5) . . ?
C23 C18 C19 118.6(5) . . ?
O6 C19 C18 115.6(5) . . ?
O6 C19 C20 122.4(5) . . ?
C18 C19 C20 121.9(5) . . ?
C19 C20 C21 117.1(6) . . ?
C19 C20 C24 123.5(6) . . ?
C21 C20 C24 119.3(6) . . ?
C22 C21 C20 121.5(6) . . ?
C21 C22 C23 120.6(6) . . ?
C18 C23 C22 120.2(6) . . ?
N3 C24 C20 129.1(6) . . ?
C26A C25 N3 115.4(7) . . ?
N3 C25 C26B 110.8(8) . . ?
C25 C26A C27A 110.8(10) . . ?
N4 C27A C26A 108.8(9) . . ?
C27B C26B C25 120.5(12) . . ?
N4 C27B C26B 103.9(10) . . ?
N4 C28 C29 129.0(6) . . ?
C34 C29 C30 117.7(6) . . ?
C34 C29 C28 119.4(6) . . ?
C30 C29 C28 122.8(6) . . ?
O7 C30 C31 116.0(5) . . ?
O7 C30 C29 123.4(5) . . ?
C31 C30 C29 120.5(5) . . ?
O8 C31 C32 124.4(6) . . ?
O8 C31 C30 116.0(5) . . ?
C32 C31 C30 119.6(6) . . ?
C31 C32 C33 120.2(6) . . ?
C34 C33 C32 120.2(6) . . ?
C33 C34 C29 121.8(6) . . ?
C39 N5 C35 117.2(5) . . ?
N5 C35 C36 122.9(5) . . ?
C35 C36 C37 119.1(5) . . ?
C38 C37 C36 118.6(5) . . ?
C39 C38 C37 118.6(5) . . ?
N5 C39 C38 123.7(5) . . ?
C44 N6 C40 117.8(5) . . ?
N6 C40 C41 122.7(6) . . ?
C40 C41 C42 118.9(6) . . ?
C43 C42 C41 119.4(6) . . ?
C42 C43 C44 118.3(6) . . ?
N6 C44 C43 122.8(6) . . ?
C45 N7 C49 115.6(6) . . ?
C46 C45 N7 125.0(7) . . ?
C45 C46 C47 117.7(7) . . ?
C46 C47 C48 123.4(8) . . ?
C47 C48 C49 118.4(7) . . ?
C48 C49 N7 119.8(7) . . ?
C50 N8 C54 116.3(5) . . ?
N8 C50 C51 123.4(6) . . ?
C50 C51 C52 118.8(6) . . ?
C53 C52 C51 118.8(5) . . ?
C54 C53 C52 118.6(6) . . ?
N8 C54 C53 124.0(6) . . ?
C56 C55 C57 123.0(7) . 2_666 ?
C55 C56 C57 117.4(7) . . ?
C56 C57 C55 119.6(7) . 2_666 ?
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 2.304(4) . ?
U O4 2.306(4) . ?
U O1 2.315(4) . ?
U O5 2.317(4) . ?
U O2 2.418(3) . ?
U O3 2.426(4) . ?
U O6 2.427(3) . ?
U O7 2.432(4) . ?
U Zn1 3.6824(7) . ?
U Zn2 3.6896(7) . ?
Zn1 O3 2.022(4) . ?
Zn1 O2 2.044(3) . ?
Zn1 N5 2.056(4) . ?
Zn1 N1 2.068(5) . ?
Zn1 N2 2.071(4) . ?
Zn2 O7 2.020(4) . ?
Zn2 O6 2.025(4) . ?
Zn2 N3 2.071(5) . ?
Zn2 N4 2.071(6) . ?
Zn2 N6 2.090(5) . ?
O1 C1 1.337(6) . ?
O2 C2 1.336(6) . ?
O2 O3 2.444(5) . ?
O2 N1 2.848(6) . ?
O3 C13 1.329(6) . ?
O3 N2 2.878(6) . ?
O4 C14 1.326(6) . ?
O5 C18 1.326(6) . ?
O6 C19 1.332(7) . ?
O6 O7 2.453(5) . ?
O6 N3 2.859(6) . ?
O7 C30 1.321(7) . ?
O7 N4 2.846(6) . ?
O8 C31 1.329(7) . ?
N1 C7 1.292(7) . ?
N1 C8A 1.497(7) . ?
N1 C8B 1.521(9) . ?
N1 N2 3.118(7) . ?
N2 C11 1.279(7) . ?
N2 C10 1.482(7) . ?
N3 C24 1.288(9) . ?
N3 C25 1.510(8) . ?
N3 N4 3.131(9) . ?
N4 C28 1.267(9) . ?
N4 C27B 1.488(9) . ?
N4 C27A 1.514(9) . ?
C1 C6 1.387(8) . ?
C1 C2 1.402(8) . ?
C2 C3 1.417(7) . ?
C3 C4 1.415(8) . ?
C3 C7 1.445(8) . ?
C4 C5 1.367(8) . ?
C5 C6 1.404(8) . ?
C8A C9A 1.526(8) . ?
C9A C10 1.550(8) . ?
C8B C9B 1.52(2) . ?
C9B C10 1.487(9) . ?
C11 C12 1.458(8) . ?
C12 C13 1.406(7) . ?
C12 C17 1.428(8) . ?
C13 C14 1.423(7) . ?
C14 C15 1.392(8) . ?
C15 C16 1.396(8) . ?
C16 C17 1.370(8) . ?
C18 C23 1.391(8) . ?
C18 C19 1.409(8) . ?
C19 C20 1.409(8) . ?
C20 C21 1.420(9) . ?
C20 C24 1.443(10) . ?
C21 C22 1.361(10) . ?
C22 C23 1.410(9) . ?
C25 C26A 1.506(9) . ?
C25 C26B 1.551(9) . ?
C26A C27A 1.519(9) . ?
C26B C27B 1.520(10) . ?
C28 C29 1.432(9) . ?
C29 C34 1.420(9) . ?
C29 C30 1.420(8) . ?
C30 C31 1.419(8) . ?
C31 C32 1.394(8) . ?
C32 C33 1.408(9) . ?
C33 C34 1.372(10) . ?
N5 C39 1.342(7) . ?
N5 C35 1.350(7) . ?
C35 C36 1.364(8) . ?
C36 C37 1.394(8) . ?
C37 C38 1.383(8) . ?
C38 C39 1.369(8) . ?
N6 C44 1.337(7) . ?
N6 C40 1.344(8) . ?
C40 C41 1.370(8) . ?
C41 C42 1.379(8) . ?
C42 C43 1.374(9) . ?
C43 C44 1.386(9) . ?
N7 C45 1.386(9) . ?
N7 C49 1.392(9) . ?
C45 C46 1.301(10) . ?
C46 C47 1.320(10) . ?
C47 C48 1.359(11) . ?
C48 C49 1.372(10) . ?
N8 C50 1.340(8) . ?
N8 C54 1.351(8) . ?
C50 C51 1.369(8) . ?
C51 C52 1.389(8) . ?
C52 C53 1.371(8) . ?
C53 C54 1.367(8) . ?
C55 C56 1.358(9) . ?
C55 C57 1.387(10) 2_666 ?
C56 C57 1.381(10) . ?
C57 C55 1.387(10) 2_666 ?
