#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331612.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331612
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Rivière, Eric'
'Ephritikhine, Michel'
_publ_section_title
;
 Synthesis, Structure, and Magnetic Behavior of a Series of Trinuclear
 Schiff Base Complexes of 5f (UIV, ThIV) and 3d (CuII, ZnII) Ions
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              83
_journal_page_last               93
_journal_paper_doi               10.1021/ic0512375
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C59.5 H45.5 N7.5 O8 U Zn2'
_chemical_formula_weight         1362.30
_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     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.043(6)
_cell_angle_beta                 99.595(6)
_cell_angle_gamma                110.775(6)
_cell_formula_units_Z            2
_cell_length_a                   13.1908(13)
_cell_length_b                   15.3953(14)
_cell_length_c                   16.0568(18)
_cell_measurement_reflns_used    18660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.06
_cell_volume                     2778.1(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'HKL2000 (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_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18660
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9527
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                5638
_reflns_number_total             9527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0512375sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_formula_sum        'C59.50 H45.50 N7.50 O8 U Zn2'
_cod_database_code               4331612
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
U U 0.21979(4) 0.04257(3) 0.29211(3) 0.03975(17) Uani 1 1 d .
Zn1 Zn 0.09294(11) -0.15861(10) 0.37524(9) 0.0383(3) Uani 1 1 d .
Zn2 Zn 0.36229(11) 0.23772(10) 0.20582(9) 0.0438(4) Uani 1 1 d .
O1 O 0.3256(6) 0.1653(6) 0.4392(5) 0.0408(19) Uani 1 1 d .
O2 O 0.1747(7) -0.0089(6) 0.4129(5) 0.0439(19) Uani 1 1 d .
O3 O 0.0914(7) -0.1319(6) 0.2599(5) 0.045(2) Uani 1 1 d .
O4 O 0.1339(7) -0.0580(6) 0.1403(5) 0.050(2) Uani 1 1 d .
N1 N 0.0280(9) -0.1318(7) 0.4828(7) 0.047(2) Uani 1 1 d .
N2 N -0.0401(7) -0.2982(7) 0.3004(6) 0.039(2) Uani 1 1 d .
C1 C 0.3054(10) 0.1536(9) 0.5146(9) 0.047(3) Uani 1 1 d .
C2 C 0.2165(9) 0.0577(8) 0.5009(8) 0.039(3) Uani 1 1 d .
C3 C 0.1756(11) 0.0386(9) 0.5708(8) 0.048(3) Uani 1 1 d .
C4 C 0.2294(12) 0.1113(9) 0.6588(9) 0.057(4) Uani 1 1 d .
H4 H 0.2049 0.0996 0.7072 0.068 Uiso 1 1 calc R
C5 C 0.3217(14) 0.2032(11) 0.6751(9) 0.070(5) Uani 1 1 d .
H5 H 0.3589 0.2507 0.7345 0.084 Uiso 1 1 calc R
C6 C 0.3573(12) 0.2233(10) 0.6025(9) 0.063(4) Uani 1 1 d .
H6 H 0.4168 0.2846 0.6141 0.075 Uiso 1 1 calc R
C7 C 0.0776(11) -0.0498(9) 0.5569(9) 0.051(3) Uani 1 1 d .
H7 H 0.0464 -0.0489 0.6049 0.061 Uiso 1 1 calc R
C8 C -0.0827(12) -0.2108(8) 0.4716(9) 0.057(4) Uani 1 1 d .
H8A H -0.1418 -0.2088 0.4283 0.068 Uiso 1 1 calc R
H8B H -0.0986 -0.1972 0.5297 0.068 Uiso 1 1 calc R
C9 C -0.0862(10) -0.3155(9) 0.4381(9) 0.046(3) Uani 1 1 d .
C10 C -0.1113(10) -0.3735(10) 0.4911(9) 0.052(3) Uani 1 1 d .
H10 H -0.1233 -0.3464 0.5464 0.062 Uiso 1 1 calc R
C11 C -0.1185(13) -0.4666(10) 0.4642(10) 0.062(4) Uani 1 1 d .
H11 H -0.1340 -0.5028 0.5014 0.074 Uiso 1 1 calc R
C12 C -0.1030(14) -0.5102(10) 0.3812(12) 0.073(5) Uani 1 1 d .
H12 H -0.1075 -0.5750 0.3633 0.088 Uiso 1 1 calc R
C13 C -0.0805(12) -0.4564(10) 0.3245(11) 0.062(4) Uani 1 1 d .
H13 H -0.0700 -0.4844 0.2688 0.075 Uiso 1 1 calc R
C14 C -0.0743(10) -0.3582(8) 0.3546(8) 0.043(3) Uani 1 1 d .
C15 C -0.0814(10) -0.3394(10) 0.2126(8) 0.046(3) Uani 1 1 d .
H15 H -0.1344 -0.4064 0.1878 0.055 Uiso 1 1 calc R
C16 C -0.0537(9) -0.2921(9) 0.1495(8) 0.046(3) Uani 1 1 d .
C17 C 0.0320(10) -0.1923(9) 0.1745(8) 0.043(3) Uani 1 1 d .
C18 C 0.0557(11) -0.1529(10) 0.1079(9) 0.049(3) Uani 1 1 d .
C19 C -0.0016(12) -0.2113(11) 0.0153(9) 0.063(4) Uani 1 1 d .
H19 H 0.0128 -0.1850 -0.0291 0.076 Uiso 1 1 calc R
C20 C -0.0818(12) -0.3108(11) -0.0092(8) 0.065(4) Uani 1 1 d .
H20 H -0.1183 -0.3514 -0.0708 0.078 Uiso 1 1 calc R
C21 C -0.1075(11) -0.3496(10) 0.0550(8) 0.059(4) Uani 1 1 d .
H21 H -0.1619 -0.4154 0.0360 0.071 Uiso 1 1 calc R
O5 O 0.0605(6) 0.0762(6) 0.2911(5) 0.044(2) Uani 1 1 d .
O6 O 0.2339(6) 0.1889(6) 0.2577(5) 0.0400(18) Uani 1 1 d .
O7 O 0.3831(7) 0.1328(7) 0.2485(6) 0.056(2) Uani 1 1 d .
O8 O 0.3559(7) -0.0176(7) 0.2974(7) 0.059(2) Uani 1 1 d .
N3 N 0.3496(11) 0.3706(8) 0.2325(9) 0.068(3) Uani 1 1 d D
N4 N 0.5330(13) 0.3075(11) 0.2283(11) 0.097(5) Uani 1 1 d DU
C22 C 0.0567(10) 0.1559(8) 0.2764(8) 0.040(3) Uani 1 1 d .
C23 C 0.1512(10) 0.2221(9) 0.2593(8) 0.045(3) Uani 1 1 d .
C24 C 0.1599(10) 0.3118(9) 0.2534(8) 0.044(3) Uani 1 1 d .
C25 C 0.0653(11) 0.3324(10) 0.2542(10) 0.056(3) Uani 1 1 d .
H25 H 0.0674 0.3907 0.2469 0.067 Uiso 1 1 calc R
C26 C -0.0295(13) 0.2702(10) 0.2651(10) 0.062(4) Uani 1 1 d .
H26 H -0.0901 0.2875 0.2665 0.075 Uiso 1 1 calc R
C27 C -0.0383(12) 0.1807(10) 0.2743(9) 0.057(4) Uani 1 1 d .
H27 H -0.1054 0.1374 0.2790 0.069 Uiso 1 1 calc R
C28 C 0.2603(14) 0.3833(10) 0.2469(9) 0.063(4) Uani 1 1 d .
H28 H 0.2621 0.4460 0.2538 0.075 Uiso 1 1 calc R
C29 C 0.4229(11) 0.4450(12) 0.2034(13) 0.101(4) Uani 1 1 d DU
C30 C 0.5303(10) 0.4491(9) 0.2029(8) 0.079(3) Uiso 1 1 d GDU
C31 C 0.5499(14) 0.5186(10) 0.1614(11) 0.073(6) Uiso 0.565(14) 1 d PGU
C32 C 0.6059(16) 0.5124(12) 0.0954(12) 0.079(6) Uiso 0.565(14) 1 d PGU
C33 C 0.6424(15) 0.4369(14) 0.0708(10) 0.079(6) Uiso 0.565(14) 1 d PGU
C34 C 0.6228(14) 0.3674(11) 0.1123(11) 0.077(6) Uiso 0.565(14) 1 d PGU
C35 C 0.5668(12) 0.3736(9) 0.1784(10) 0.099(5) Uiso 1 1 d GDU
C30A C 0.3775(15) 0.487(3) 0.148(2) 0.087(6) Uiso 0.435(14) 1 d PDU
C31A C 0.4493(19) 0.550(2) 0.116(2) 0.076(7) Uiso 0.435(14) 1 d PDU
C32A C 0.5644(18) 0.573(2) 0.136(2) 0.069(7) Uiso 0.435(14) 1 d PDU
C33A C 0.6071(12) 0.525(2) 0.185(2) 0.069(7) Uiso 0.435(14) 1 d PDU
C36 C 0.5962(18) 0.2631(16) 0.2427(14) 0.102(6) Uani 1 1 d U
H36 H 0.6725 0.3015 0.2516 0.122 Uiso 1 1 calc R
C37 C 0.5750(16) 0.1678(14) 0.2482(13) 0.086(5) Uani 1 1 d U
C38 C 0.4706(10) 0.1079(11) 0.2567(11) 0.061(4) Uani 1 1 d .
C39 C 0.4556(12) 0.0279(11) 0.2820(12) 0.065(4) Uani 1 1 d .
C40 C 0.5411(16) -0.0044(15) 0.2909(14) 0.097(6) Uani 1 1 d U
H40 H 0.5285 -0.0613 0.3046 0.117 Uiso 1 1 calc R
C41 C 0.6492(19) 0.0483(16) 0.2794(15) 0.111(7) Uani 1 1 d U
H41 H 0.7075 0.0280 0.2872 0.134 Uiso 1 1 calc R
C42 C 0.662(2) 0.1332(17) 0.2554(16) 0.117(7) Uani 1 1 d U
H42 H 0.7295 0.1669 0.2441 0.141 Uiso 1 1 calc R
N5 N 0.2243(6) -0.1876(7) 0.4289(6) 0.055(3) Uani 1 1 d G
C43 C 0.2089(6) -0.2589(7) 0.4681(7) 0.081(5) Uani 1 1 d GU
H43 H 0.1364 -0.2984 0.4673 0.098 Uiso 1 1 calc R
C44 C 0.3019(9) -0.2712(8) 0.5084(8) 0.093(5) Uani 1 1 d GU
H44 H 0.2916 -0.3189 0.5346 0.112 Uiso 1 1 calc R
C45 C 0.4104(7) -0.2122(8) 0.5096(8) 0.087(5) Uani 1 1 d GU
H45 H 0.4726 -0.2204 0.5365 0.105 Uiso 1 1 calc R
C46 C 0.4258(5) -0.1409(7) 0.4704(7) 0.067(4) Uani 1 1 d GU
H46 H 0.4984 -0.1014 0.4711 0.081 Uiso 1 1 calc R
C47 C 0.3328(7) -0.1286(6) 0.4300(7) 0.067(4) Uani 1 1 d GU
H47 H 0.3431 -0.0809 0.4038 0.080 Uiso 1 1 calc R
N6 N 0.2839(8) 0.1731(8) 0.0649(6) 0.045(2) Uani 1 1 d .
C48 C 0.3082(12) 0.2233(10) 0.0100(9) 0.057(4) Uani 1 1 d .
H48 H 0.3683 0.2870 0.0333 0.068 Uiso 1 1 calc R
C49 C 0.2440(12) 0.1808(9) -0.0817(8) 0.059(4) Uani 1 1 d .
H49 H 0.2601 0.2179 -0.1181 0.071 Uiso 1 1 calc R
C50 C 0.1599(12) 0.0881(11) -0.1187(9) 0.065(4) Uani 1 1 d .
H50 H 0.1210 0.0585 -0.1809 0.078 Uiso 1 1 calc R
C51 C 0.1324(12) 0.0374(12) -0.0615(9) 0.068(4) Uani 1 1 d .
H51 H 0.0725 -0.0264 -0.0843 0.082 Uiso 1 1 calc R
C52 C 0.1940(10) 0.0819(9) 0.0285(9) 0.054(4) Uani 1 1 d .
H52 H 0.1732 0.0480 0.0667 0.065 Uiso 1 1 calc R
N7 N 0.168(2) 0.6494(19) 0.1051(14) 0.100(6) Uani 0.50 1 d PGU
C53 C 0.273(2) 0.7279(16) 0.1603(18) 0.105(6) Uani 0.50 1 d PGU
H53 H 0.3038 0.7835 0.1452 0.126 Uiso 0.50 1 calc PR
C54 C 0.3316(17) 0.7232(17) 0.2381(17) 0.110(6) Uani 0.50 1 d PGU
H54 H 0.4016 0.7757 0.2750 0.132 Uiso 0.50 1 calc PR
C55 C 0.285(2) 0.640(2) 0.2606(15) 0.105(6) Uani 0.50 1 d PGU
H55 H 0.3247 0.6369 0.3126 0.126 Uiso 0.50 1 calc PR
C56 C 0.181(2) 0.5616(16) 0.2054(17) 0.098(6) Uani 0.50 1 d PGU
H56 H 0.1500 0.5059 0.2204 0.118 Uiso 0.50 1 calc PR
C57 C 0.1223(17) 0.5663(16) 0.1276(16) 0.098(6) Uani 0.50 1 d PGU
H57 H 0.0523 0.5138 0.0906 0.118 Uiso 0.50 1 calc PR
C58 C 0.3925(18) 0.4917(17) 0.4735(15) 0.105(6) Uani 1 1 d U
C59 C 0.4094(15) 0.4077(13) 0.4702(11) 0.080(5) Uani 1 1 d U
C60 C 0.5174(19) 0.4184(16) 0.4984(15) 0.104(6) Uani 1 1 d U
C61 C 0.806(4) 0.303(6) 0.092(4) 0.198(15) Uani 0.50(14) 1 d PGU
C62 C 0.743(6) 0.202(5) 0.037(5) 0.197(15) Uani 0.50(14) 1 d PGU
C63 C 0.630(6) 0.167(3) -0.014(4) 0.197(15) Uani 0.50(14) 1 d PGU
C64 C 0.581(4) 0.233(6) -0.009(4) 0.201(15) Uani 0.50(14) 1 d PGU
C65 C 0.644(6) 0.334(5) 0.046(5) 0.200(15) Uani 0.50(14) 1 d PGU
C66 C 0.756(6) 0.369(3) 0.097(4) 0.198(15) Uani 0.50(14) 1 d PGU
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
O4 U O8 90.8(3) .
O4 U O5 88.1(3) .
O8 U O5 168.9(3) .
O4 U O1 170.5(3) .
O8 U O1 89.1(3) .
O5 U O1 93.8(3) .
O4 U O2 123.7(3) .
O8 U O2 88.8(3) .
O5 U O2 82.7(3) .
O1 U O2 65.8(3) .
O4 U O6 90.1(3) .
O8 U O6 125.3(3) .
O5 U O6 65.7(3) .
O1 U O6 82.2(3) .
O2 U O6 133.3(3) .
O4 U O7 87.2(3) .
O8 U O7 65.9(3) .
O5 U O7 125.0(3) .
O1 U O7 84.1(3) .
O2 U O7 141.2(3) .
O6 U O7 59.6(3) .
O4 U O3 64.9(3) .
O8 U O3 83.2(3) .
O5 U O3 86.3(3) .
O1 U O3 124.5(3) .
O2 U O3 59.2(3) .
O6 U O3 143.5(2) .
O7 U O3 138.2(3) .
O3 Zn1 O2 73.0(3) .
O3 Zn1 N1 139.3(4) .
O2 Zn1 N1 87.9(4) .
O3 Zn1 N5 117.1(3) .
O2 Zn1 N5 100.0(3) .
N1 Zn1 N5 101.3(4) .
O3 Zn1 N2 89.3(3) .
O2 Zn1 N2 154.2(3) .
N1 Zn1 N2 93.9(4) .
N5 Zn1 N2 104.9(4) .
O7 Zn2 O6 73.9(3) .
O7 Zn2 N4 90.0(4) .
O6 Zn2 N4 147.7(5) .
O7 Zn2 N3 150.2(5) .
O6 Zn2 N3 89.7(4) .
N4 Zn2 N3 91.4(6) .
O7 Zn2 N6 109.1(4) .
O6 Zn2 N6 103.9(3) .
N4 Zn2 N6 107.8(5) .
N3 Zn2 N6 98.8(5) .
C7 N1 C8 120.2(10) .
C15 N2 C14 119.4(10) .
O1 C1 C6 126.9(11) .
O1 C1 C2 115.8(10) .
C6 C1 C2 117.3(12) .
O2 C2 C3 123.9(10) .
O2 C2 C1 113.4(10) .
C3 C2 C1 122.7(11) .
C2 C3 C4 118.2(11) .
C2 C3 C7 123.8(11) .
C4 C3 C7 117.9(12) .
C3 C4 C5 120.1(12) .
C6 C5 C4 120.6(12) .
C1 C6 C5 120.8(12) .
N1 C7 C3 125.8(12) .
N1 C8 C9 112.5(11) .
C14 C9 C10 118.5(12) .
C14 C9 C8 122.4(11) .
C10 C9 C8 118.9(12) .
C11 C10 C9 121.7(13) .
C10 C11 C12 120.8(13) .
C11 C12 C13 119.8(13) .
C12 C13 C14 118.1(14) .
C9 C14 C13 121.1(12) .
C9 C14 N2 120.1(10) .
C13 C14 N2 118.3(11) .
N2 C15 C16 126.4(11) .
C21 C16 C15 118.5(11) .
C21 C16 C17 116.6(11) .
C15 C16 C17 124.8(11) .
O3 C17 C18 116.1(10) .
O3 C17 C16 122.9(10) .
C18 C17 C16 121.0(11) .
O4 C18 C19 124.3(11) .
O4 C18 C17 115.0(11) .
C19 C18 C17 120.6(12) .
C18 C19 C20 118.2(12) .
C21 C20 C19 121.8(11) .
C20 C21 C16 121.7(11) .
C28 N3 C29 114.5(12) .
C36 N4 C35 116.4(16) .
O5 C22 C23 119.7(10) .
O5 C22 C27 124.5(12) .
C23 C22 C27 115.7(11) .
O6 C23 C24 125.2(11) .
O6 C23 C22 111.0(10) .
C24 C23 C22 123.5(12) .
C23 C24 C25 117.2(12) .
C23 C24 C28 123.2(12) .
C25 C24 C28 119.6(12) .
C26 C25 C24 122.1(13) .
C25 C26 C27 121.5(14) .
C26 C27 C22 119.5(13) .
N3 C28 C24 127.6(13) .
C30 C29 C30A 116.5(8) .
C30 C29 N3 118.4(12) .
C30A C29 N3 121.5(13) .
C33A C30 C35 102.5(12) .
C31 C30 C35 120.0 .
C33A C30 C29 120.2(8) .
C33A C31 C32A 105.2(17) .
C32 C31 C30 120.0 .
C30 C31 C31A 124.6(11) .
C33A C31 C29 115.1(12) .
C31 C32 C33 120.0 .
C33 C32 C33A 102.5(11) .
C32 C33 C34 120.0 .
C33 C34 C35 120.0 .
C34 C35 C30 120.0 .
C34 C35 N4 129.8(11) .
C30 C35 N4 110.2(11) .
C31A C30A C29 119.3(8) .
C30A C31A C32A 121.3(7) .
C32 C32A C31A 124(3) .
C31A C32A C33A 119.1(7) .
C30 C33A C32 120(2) .
C30 C33A C32A 118.3(8) .
C38 C37 C36 121.4(18) .
C38 C37 C42 116.7(17) .
C36 C37 C42 121.5(19) .
O7 C38 C39 115.7(12) .
O7 C38 C37 121.0(13) .
C39 C38 C37 123.0(14) .
O8 C39 C38 118.0(12) .
O8 C39 C40 122.1(14) .
C38 C39 C40 119.9(15) .
C39 C40 C41 121.4(19) .
C42 C41 C40 117(2) .
C41 C42 C37 122(2) .
C43 N5 C47 120.0 .
C44 C43 N5 120.0 .
C43 C44 C45 120.0 .
C46 C45 C44 120.0 .
C45 C46 C47 120.0 .
C46 C47 N5 120.0 .
C48 N6 C52 117.6(11) .
N6 C48 C49 120.4(11) .
C50 C49 C48 121.7(12) .
C49 C50 C51 117.8(12) .
C52 C51 C50 119.3(12) .
N6 C52 C51 123.0(12) .
C53 N7 C57 120.0 .
C54 C53 N7 120.0 .
C53 C54 C55 120.0 .
C54 C55 C56 120.0 .
C57 C56 C55 120.0 .
C56 C57 N7 120.0 .
C60 C58 C59 120.0(19) 2_666
C60 C59 C58 118.5(17) .
C58 C60 C59 121(2) 2_666
C62 C61 C66 120.0 .
C61 C62 C63 120.0 .
C64 C63 C62 120.0 .
C63 C64 C65 120.0 .
C64 C65 C66 120.0 .
C65 C66 C61 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O4 2.290(8) .
U O8 2.295(9) .
U O5 2.334(8) .
U O1 2.347(7) .
U O2 2.387(7) .
U O6 2.425(7) .
U O7 2.451(8) .
U O3 2.453(8) .
U Zn1 3.6967(14) .
U Zn2 3.7123(15) .
Zn1 O3 2.010(8) .
Zn1 O2 2.010(8) .
Zn1 N1 2.053(10) .
Zn1 N5 2.055(6) .
Zn1 N2 2.061(9) .
Zn2 O7 2.014(9) .
Zn2 O6 2.015(7) .
Zn2 N4 2.034(15) .
Zn2 N3 2.038(13) .
Zn2 N6 2.086(9) .
O1 C1 1.331(14) .
O2 C2 1.358(13) .
O3 C17 1.318(13) .
O4 C18 1.333(14) .
N1 C7 1.308(16) .
N1 C8 1.472(15) .
N2 C15 1.289(15) .
N2 C14 1.456(14) .
C1 C6 1.372(18) .
C1 C2 1.449(15) .
C2 C3 1.385(16) .
C3 C4 1.389(17) .
C3 C7 1.432(17) .
C4 C5 1.417(18) .
C5 C6 1.402(19) .
C8 C9 1.523(17) .
C9 C14 1.371(17) .
C9 C10 1.401(16) .
C10 C11 1.334(18) .
C11 C12 1.39(2) .
C12 C13 1.400(19) .
C13 C14 1.413(17) .
C15 C16 1.434(16) .
C16 C21 1.414(16) .
C16 C17 1.434(16) .
C17 C18 1.402(16) .
C18 C19 1.397(18) .
C19 C20 1.407(19) .
C20 C21 1.366(17) .
O5 C22 1.332(13) .
O5 O6 2.583(10) .
O6 C23 1.360(14) .
O6 O7 2.422(12) .
O6 N3 2.858(12) .
O7 C38 1.337(15) .
O7 O8 2.584(12) .
O7 N4 2.863(14) .
O8 C39 1.356(16) .
N3 C28 1.306(19) .
N3 C29 1.46(2) .
N3 N4 2.91(2) .
N4 C36 1.28(2) .
N4 C35 1.47(2) .
C22 C23 1.431(16) .
C22 C27 1.432(17) .
C23 C24 1.377(16) .
C24 C25 1.393(17) .
C24 C28 1.434(19) .
C25 C26 1.355(19) .
C26 C27 1.395(18) .
C29 C30 1.40(2) .
C29 C30A 1.412(9) .
C30 C33A 1.390(9) .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C30A C31A 1.387(9) .
C31A C32A 1.388(9) .
C32A C33A 1.400(9) .
C36 C37 1.42(2) .
C37 C38 1.41(2) .
C37 C42 1.43(3) .
C38 C39 1.367(18) .
C39 C40 1.39(2) .
C40 C41 1.44(3) .
C41 C42 1.43(3) .
N5 C43 1.3900 .
N5 C47 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
N6 C48 1.340(14) .
N6 C52 1.351(14) .
C48 C49 1.393(17) .
C49 C50 1.334(17) .
C50 C51 1.384(18) .
C51 C52 1.360(17) .
N7 C53 1.3900 .
N7 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C58 C60 1.35(3) 2_666
C58 C59 1.38(3) .
C59 C60 1.36(2) .
C60 C58 1.35(3) 2_666
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3800 .
C64 C65 1.3900 .
C65 C66 1.3900 .
