#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342524.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_4342524
loop_
_publ_author_name
'Thuéry, Pierre'
'Rivière, Eric'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl and uranyl-3d block cation complexes with
 1,3-adamantanedicarboxylate: crystal structures, luminescence, and
 magnetic properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2838
_journal_page_last               2850
_journal_paper_doi               10.1021/ic503004j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C56 H59 Cu2 N6 O22.5 U2'
_chemical_formula_weight         1779.23
_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                89.053(3)
_cell_angle_beta                 82.825(2)
_cell_angle_gamma                80.931(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7842(7)
_cell_length_b                   14.0430(5)
_cell_length_c                   16.2606(7)
_cell_measurement_reflns_used    270923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.26
_cell_volume                     3083.9(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 23 ω scans with 2° steps (1181 frames)'
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            270923
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.998
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.445
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0504
_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)+(0.0502P)²+40.3658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                10172
_reflns_number_total             11689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503004j_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 4342516--4342524.cif.'
_cod_original_formula_sum        'C56 H59 Cu2 N6 O22.50 U2'
_cod_database_code               4342524
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
U1 U 0.29079(2) 0.59324(2) 0.782806(19) 0.02948(10) Uani 1 1 d .
U2 U 0.26367(2) 0.98691(2) 0.31710(2) 0.03131(10) Uani 1 1 d .
Cu1 Cu 0.06732(8) 0.75773(8) 0.84836(7) 0.0337(2) Uani 1 1 d .
Cu2 Cu 0.55471(9) 0.50586(8) 0.72823(6) 0.0339(2) Uani 1 1 d .
O1 O 0.2017(5) 0.6328(5) 0.8704(4) 0.0379(15) Uani 1 1 d .
O2 O 0.3881(5) 0.5649(5) 0.6992(4) 0.0361(14) Uani 1 1 d .
O3 O 0.2160(5) 1.0792(5) 0.3894(4) 0.0438(16) Uani 1 1 d .
O4 O 0.3125(6) 0.8964(5) 0.2447(4) 0.0507(18) Uani 1 1 d .
O5 O 0.1785(5) 0.6289(5) 0.6849(4) 0.0403(15) Uani 1 1 d .
O6 O 0.0456(5) 0.7325(5) 0.7363(4) 0.0379(14) Uani 1 1 d .
O7 O 0.1207(6) 0.9055(6) 0.3507(5) 0.057(2) Uani 1 1 d .
O8 O 0.2389(5) 0.8721(5) 0.4297(4) 0.0395(15) Uani 1 1 d .
O9 O 0.2860(5) 0.7566(4) 0.7454(5) 0.0435(16) Uani 1 1 d .
O10 O 0.1540(5) 0.8500(4) 0.8124(4) 0.0418(16) Uani 1 1 d .
O11 O 0.5830(5) 1.0464(5) 0.6193(4) 0.0457(17) Uani 1 1 d .
O12 O 0.5884(5) 0.9349(5) 0.7167(5) 0.0473(17) Uani 1 1 d .
O13 O 0.3638(6) 0.4615(6) 0.8570(4) 0.056(2) Uani 1 1 d .
O14 O 0.5193(5) 0.4071(5) 0.8063(4) 0.0386(15) Uani 1 1 d .
O15 O 0.5968(6) 0.3489(6) 1.1442(5) 0.064(2) Uani 1 1 d .
O16 O 0.4392(5) 0.4027(5) 1.1856(4) 0.0419(16) Uani 1 1 d .
O17 O 0.1678(6) 0.4761(5) 0.7989(4) 0.0488(18) Uani 1 1 d .
O18 O 0.2765(7) 0.4154(8) 0.7027(5) 0.080(3) Uani 1 1 d .
O19 O 0.1512(8) 0.3420(6) 0.7431(7) 0.078(3) Uani 1 1 d .
O20 O 0.2492(5) 1.1089(6) 0.2017(5) 0.054(2) Uani 1 1 d .
O21 O 0.1205(5) 1.0383(5) 0.2333(4) 0.0463(17) Uani 1 1 d .
O22 O 0.1236(6) 1.1394(6) 0.1310(5) 0.0545(19) Uani 1 1 d .
N1 N 0.1978(7) 0.4088(7) 0.7461(6) 0.053(2) Uani 1 1 d .
N2 N 0.1644(7) 1.0968(6) 0.1860(5) 0.045(2) Uani 1 1 d .
N3 N 0.0550(6) 0.8023(6) 0.9665(5) 0.047(2) Uani 1 1 d .
N4 N -0.0191(6) 0.6672(6) 0.8986(5) 0.044(2) Uani 1 1 d .
N5 N 0.6056(5) 0.5918(5) 0.6397(5) 0.0331(16) Uani 1 1 d .
N6 N 0.5724(6) 0.4133(5) 0.6333(4) 0.0337(16) Uani 1 1 d .
C1 C 0.0650(6) 0.6971(6) 0.5917(5) 0.0299(18) Uani 1 1 d .
C2 C 0.1241(6) 0.7731(6) 0.5466(5) 0.0290(18) Uani 1 1 d .
H2A H 0.1086 0.8347 0.5778 0.035 Uiso 1 1 calc R
H2B H 0.1960 0.7499 0.5443 0.035 Uiso 1 1 calc R
C3 C 0.0958(6) 0.7893(6) 0.4577(5) 0.0306(18) Uani 1 1 d .
C4 C -0.0159(7) 0.8268(7) 0.4633(6) 0.036(2) Uani 1 1 d .
H4A H -0.0318 0.8886 0.4941 0.043 Uiso 1 1 calc R
H4B H -0.0353 0.8382 0.4069 0.043 Uiso 1 1 calc R
C5 C -0.0732(7) 0.7516(6) 0.5081(6) 0.0342(19) Uani 1 1 d .
H5 H -0.1458 0.7760 0.5115 0.041 Uiso 1 1 calc R
C6 C -0.0451(7) 0.7360(7) 0.5959(6) 0.035(2) Uani 1 1 d .
H6A H -0.0603 0.7978 0.6269 0.042 Uiso 1 1 calc R
H6B H -0.0841 0.6896 0.6256 0.042 Uiso 1 1 calc R
C7 C 0.0904(7) 0.6018(6) 0.5431(6) 0.035(2) Uani 1 1 d .
H7A H 0.0540 0.5527 0.5716 0.041 Uiso 1 1 calc R
H7B H 0.1622 0.5776 0.5402 0.041 Uiso 1 1 calc R
C8 C 0.0613(7) 0.6186(7) 0.4549(6) 0.039(2) Uani 1 1 d .
H8 H 0.0768 0.5564 0.4234 0.047 Uiso 1 1 calc R
C9 C 0.1201(7) 0.6920(7) 0.4110(6) 0.037(2) Uani 1 1 d .
H9A H 0.1037 0.7013 0.3536 0.045 Uiso 1 1 calc R
H9B H 0.1918 0.6676 0.4084 0.045 Uiso 1 1 calc R
C10 C -0.0502(7) 0.6565(7) 0.4599(6) 0.039(2) Uani 1 1 d .
H10A H -0.0694 0.6667 0.4034 0.047 Uiso 1 1 calc R
H10B H -0.0883 0.6086 0.4882 0.047 Uiso 1 1 calc R
C11 C 0.0978(6) 0.6852(6) 0.6781(6) 0.0308(18) Uani 1 1 d .
C12 C 0.1557(7) 0.8594(7) 0.4109(6) 0.037(2) Uani 1 1 d .
C13 C 0.2770(6) 0.9287(6) 0.7346(5) 0.0299(18) Uani 1 1 d .
C14 C 0.3906(6) 0.9113(6) 0.7181(6) 0.0331(19) Uani 1 1 d .
H14A H 0.4132 0.8564 0.6794 0.040 Uiso 1 1 calc R
H14B H 0.4187 0.8952 0.7707 0.040 Uiso 1 1 calc R
C15 C 0.4273(7) 1.0024(6) 0.6805(5) 0.0312(18) Uani 1 1 d .
C16 C 0.3850(7) 1.0273(7) 0.5993(5) 0.035(2) Uani 1 1 d .
H16A H 0.4076 0.9735 0.5593 0.042 Uiso 1 1 calc R
H16B H 0.4092 1.0857 0.5751 0.042 Uiso 1 1 calc R
C17 C 0.2712(7) 1.0454(7) 0.6148(6) 0.037(2) Uani 1 1 d .
H17 H 0.2439 1.0616 0.5613 0.044 Uiso 1 1 calc R
C18 C 0.2349(7) 0.9538(7) 0.6511(6) 0.038(2) Uani 1 1 d .
H18A H 0.2572 0.8996 0.6116 0.046 Uiso 1 1 calc R
H18B H 0.1617 0.9643 0.6604 0.046 Uiso 1 1 calc R
C19 C 0.2412(7) 1.0125(6) 0.7951(6) 0.036(2) Uani 1 1 d .
H19A H 0.2676 0.9972 0.8485 0.043 Uiso 1 1 calc R
H19B H 0.1680 1.0230 0.8056 0.043 Uiso 1 1 calc R
C20 C 0.2770(7) 1.1041(7) 0.7582(6) 0.041(2) Uani 1 1 d .
H20 H 0.2533 1.1590 0.7978 0.049 Uiso 1 1 calc R
C21 C 0.3891(7) 1.0888(7) 0.7431(6) 0.036(2) Uani 1 1 d .
H21A H 0.4165 1.0744 0.7962 0.043 Uiso 1 1 calc R
H21B H 0.4119 1.1483 0.7200 0.043 Uiso 1 1 calc R
C22 C 0.2359(7) 1.1284(6) 0.6756(6) 0.039(2) Uani 1 1 d .
H22A H 0.1626 1.1401 0.6850 0.046 Uiso 1 1 calc R
H22B H 0.2585 1.1879 0.6524 0.046 Uiso 1 1 calc R
C23 C 0.2366(7) 0.8374(6) 0.7672(6) 0.034(2) Uani 1 1 d .
C24 C 0.5373(7) 0.9930(7) 0.6711(6) 0.038(2) Uani 1 1 d .
C25 C 0.4456(6) 0.3234(6) 0.9200(5) 0.0280(17) Uani 1 1 d .
C26 C 0.4727(6) 0.3716(5) 0.9971(5) 0.0246(16) Uani 1 1 d .
H26A H 0.5375 0.3939 0.9838 0.029 Uiso 1 1 calc R
H26B H 0.4221 0.4282 1.0142 0.029 Uiso 1 1 calc R
C27 C 0.4779(7) 0.2974(6) 1.0684(5) 0.0309(18) Uani 1 1 d .
C28 C 0.3769(8) 0.2654(8) 1.0892(6) 0.044(2) Uani 1 1 d .
H28A H 0.3262 0.3220 1.1062 0.053 Uiso 1 1 calc R
H28B H 0.3789 0.2195 1.1361 0.053 Uiso 1 1 calc R
C29 C 0.3494(9) 0.2172(8) 1.0136(6) 0.050(3) Uani 1 1 d .
H29 H 0.2835 0.1957 1.0280 0.060 Uiso 1 1 calc R
C30 C 0.3435(8) 0.2897(8) 0.9423(6) 0.042(2) Uani 1 1 d .
H30A H 0.2923 0.3460 0.9590 0.050 Uiso 1 1 calc R
H30B H 0.3249 0.2594 0.8933 0.050 Uiso 1 1 calc R
C31 C 0.5239(8) 0.2358(6) 0.8942(5) 0.037(2) Uani 1 1 d .
H31A H 0.5896 0.2562 0.8810 0.044 Uiso 1 1 calc R
H31B H 0.5077 0.2057 0.8440 0.044 Uiso 1 1 calc R
C32 C 0.5265(9) 0.1623(7) 0.9658(6) 0.046(3) Uani 1 1 d .
H32 H 0.5774 0.1050 0.9484 0.056 Uiso 1 1 calc R
C33 C 0.5571(8) 0.2100(6) 1.0412(6) 0.044(2) Uani 1 1 d .
H33A H 0.5629 0.1632 1.0872 0.053 Uiso 1 1 calc R
H33B H 0.6222 0.2312 1.0262 0.053 Uiso 1 1 calc R
C34 C 0.4282(11) 0.1291(8) 0.9883(7) 0.065(4) Uani 1 1 d .
H34A H 0.4321 0.0828 1.0348 0.078 Uiso 1 1 calc R
H34B H 0.4102 0.0962 0.9403 0.078 Uiso 1 1 calc R
C35 C 0.4422(7) 0.4024(6) 0.8551(5) 0.0316(19) Uani 1 1 d .
C36 C 0.5064(7) 0.3520(7) 1.1388(5) 0.036(2) Uani 1 1 d .
C37 C 0.0922(11) 0.8775(10) 0.9921(8) 0.069(4) Uani 1 1 d .
H37 H 0.1275 0.9136 0.9522 0.083 Uiso 1 1 calc R
C38 C 0.0815(15) 0.9044(15) 1.0735(10) 0.102(6) Uani 1 1 d .
H38 H 0.1118 0.9556 1.0910 0.123 Uiso 1 1 calc R
C39 C 0.0253(14) 0.8546(14) 1.1290(10) 0.099(6) Uani 1 1 d .
H39 H 0.0139 0.8741 1.1855 0.119 Uiso 1 1 calc R
C40 C -0.0160(11) 0.7761(14) 1.1053(8) 0.085(5) Uani 1 1 d .
H40 H -0.0534 0.7406 1.1440 0.103 Uiso 1 1 calc R
C41 C 0.0018(8) 0.7528(10) 1.0193(7) 0.057(3) Uani 1 1 d .
C42 C -0.0381(7) 0.6739(8) 0.9833(7) 0.050(3) Uani 1 1 d .
C43 C -0.0911(9) 0.6113(11) 1.0276(9) 0.068(4) Uani 1 1 d .
H43 H -0.1034 0.6159 1.0863 0.081 Uiso 1 1 calc R
C44 C -0.1264(9) 0.5418(10) 0.9863(10) 0.074(5) Uani 1 1 d .
H44 H -0.1634 0.4981 1.0165 0.089 Uiso 1 1 calc R
C45 C -0.1082(9) 0.5357(9) 0.9019(10) 0.068(4) Uani 1 1 d .
H45 H -0.1321 0.4882 0.8726 0.082 Uiso 1 1 calc R
C46 C -0.0535(8) 0.6010(8) 0.8598(7) 0.051(3) Uani 1 1 d .
H46 H -0.0407 0.5974 0.8010 0.061 Uiso 1 1 calc R
C47 C 0.6199(8) 0.6832(7) 0.6501(7) 0.044(2) Uani 1 1 d .
H47 H 0.6052 0.7118 0.7037 0.053 Uiso 1 1 calc R
C48 C 0.6560(8) 0.7364(8) 0.5832(8) 0.054(3) Uani 1 1 d .
H48 H 0.6662 0.8009 0.5903 0.064 Uiso 1 1 calc R
C49 C 0.6766(8) 0.6916(9) 0.5054(7) 0.055(3) Uani 1 1 d .
H49 H 0.7022 0.7260 0.4591 0.066 Uiso 1 1 calc R
C50 C 0.6608(7) 0.6011(8) 0.4950(6) 0.041(2) Uani 1 1 d .
H50 H 0.6737 0.5719 0.4417 0.049 Uiso 1 1 calc R
C51 C 0.6249(6) 0.5507(7) 0.5640(5) 0.0331(19) Uani 1 1 d .
C52 C 0.6051(6) 0.4513(6) 0.5597(5) 0.0276(17) Uani 1 1 d .
C53 C 0.6183(7) 0.3967(8) 0.4879(6) 0.042(2) Uani 1 1 d .
H53 H 0.6425 0.4228 0.4366 0.051 Uiso 1 1 calc R
C54 C 0.5966(7) 0.3049(8) 0.4913(7) 0.048(3) Uani 1 1 d .
H54 H 0.6036 0.2677 0.4420 0.057 Uiso 1 1 calc R
C55 C 0.5646(8) 0.2669(7) 0.5663(7) 0.048(3) Uani 1 1 d .
H55 H 0.5509 0.2026 0.5699 0.057 Uiso 1 1 calc R
C56 C 0.5528(8) 0.3230(7) 0.6354(6) 0.042(2) Uani 1 1 d .
H56 H 0.5296 0.2970 0.6871 0.050 Uiso 1 1 calc R
O23 O 0.7349(13) 0.4356(17) 0.7606(11) 0.085(7) Uani 0.50 1 d P
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
O2 U1 O1 172.9(3) . .
O2 U1 O15 88.3(3) . 2_667
O1 U1 O15 85.3(3) . 2_667
O2 U1 O5 88.8(3) . .
O1 U1 O5 94.8(3) . .
O15 U1 O5 145.9(3) 2_667 .
O2 U1 O13 89.2(3) . .
O1 U1 O13 91.9(3) . .
O15 U1 O13 73.7(3) 2_667 .
O5 U1 O13 140.2(3) . .
O2 U1 O9 87.6(3) . .
O1 U1 O9 87.7(3) . .
O15 U1 O9 74.0(3) 2_667 .
O5 U1 O9 71.9(2) . .
O13 U1 O9 147.7(3) . .
O2 U1 O17 114.1(3) . .
O1 U1 O17 72.9(3) . .
O15 U1 O17 140.2(3) 2_667 .
O5 U1 O17 70.5(2) . .
O13 U1 O17 74.1(3) . .
O9 U1 O17 135.7(2) . .
O2 U1 O18 68.8(3) . .
O1 U1 O18 118.2(3) . .
O15 U1 O18 136.8(3) 2_667 .
O5 U1 O18 72.2(3) . .
O13 U1 O18 70.1(3) . .
O9 U1 O18 137.0(3) . .
O17 U1 O18 45.4(2) . .
O4 U2 O3 179.1(3) . .
O4 U2 O7 88.6(3) . .
O3 U2 O7 92.3(3) . .
O4 U2 O11 88.8(3) . 2_676
O3 U2 O11 90.8(3) . 2_676
O7 U2 O11 125.3(2) . 2_676
O4 U2 O8 93.2(3) . .
O3 U2 O8 87.4(3) . .
O7 U2 O8 53.3(2) . .
O11 U2 O8 72.4(2) 2_676 .
O4 U2 O12 90.3(3) . 2_676
O3 U2 O12 88.8(3) . 2_676
O7 U2 O12 178.4(2) . 2_676
O11 U2 O12 53.5(2) 2_676 2_676
O8 U2 O12 125.6(2) . 2_676
O4 U2 O20 90.1(3) . .
O3 U2 O20 89.4(3) . .
O7 U2 O20 114.9(2) . .
O11 U2 O20 119.7(2) 2_676 .
O8 U2 O20 167.6(2) . .
O12 U2 O20 66.2(2) 2_676 .
O4 U2 O21 89.7(3) . .
O3 U2 O21 90.5(3) . .
O7 U2 O21 64.3(2) . .
O11 U2 O21 170.2(2) 2_676 .
O8 U2 O21 117.4(2) . .
O12 U2 O21 116.9(2) 2_676 .
O20 U2 O21 50.6(2) . .
O6 Cu1 O10 92.5(3) . .
O6 Cu1 N4 94.2(3) . .
O10 Cu1 N4 173.3(3) . .
O6 Cu1 N3 165.5(3) . .
O10 Cu1 N3 91.4(3) . .
N4 Cu1 N3 82.0(4) . .
O6 Cu1 O1 102.3(2) . .
O10 Cu1 O1 93.4(3) . .
N4 Cu1 O1 85.4(3) . .
N3 Cu1 O1 91.3(3) . .
O16 Cu2 O14 93.6(3) 2_667 .
O16 Cu2 N5 92.2(3) 2_667 .
O14 Cu2 N5 171.5(3) . .
O16 Cu2 N6 170.3(3) 2_667 .
O14 Cu2 N6 91.3(3) . .
N5 Cu2 N6 82.1(3) . .
O16 Cu2 O2 97.9(3) 2_667 .
O14 Cu2 O2 96.1(3) . .
N5 Cu2 O2 89.2(3) . .
N6 Cu2 O2 89.9(3) . .
U1 O1 Cu1 117.7(3) . .
U1 O2 Cu2 119.9(3) . .
C11 O5 U1 138.2(6) . .
C11 O6 Cu1 132.7(6) . .
C12 O7 U2 93.8(6) . .
C12 O8 U2 93.2(5) . .
C23 O9 U1 138.6(6) . .
C23 O10 Cu1 129.4(6) . .
C24 O11 U2 93.5(5) . 2_676
C24 O12 U2 92.8(5) . 2_676
C35 O13 U1 140.8(6) . .
C35 O14 Cu2 131.6(6) . .
C36 O15 U1 144.1(7) . 2_667
C36 O16 Cu2 131.3(7) . 2_667
N1 O17 U1 107.9(6) . .
N1 O18 U1 91.4(7) . .
N2 O20 U2 97.0(5) . .
N2 O21 U2 95.6(5) . .
O19 N1 O18 124.6(11) . .
O19 N1 O17 120.1(9) . .
O18 N1 O17 115.2(10) . .
O22 N2 O20 123.0(9) . .
O22 N2 O21 120.4(9) . .
O20 N2 O21 116.6(8) . .
C41 N3 C37 120.8(11) . .
C41 N3 Cu1 114.0(8) . .
C37 N3 Cu1 125.2(8) . .
C46 N4 C42 119.5(9) . .
C46 N4 Cu1 126.7(8) . .
C42 N4 Cu1 113.8(8) . .
C47 N5 C51 120.2(8) . .
C47 N5 Cu2 126.0(7) . .
C51 N5 Cu2 113.8(6) . .
C56 N6 C52 119.1(8) . .
C56 N6 Cu2 127.3(6) . .
C52 N6 Cu2 113.5(6) . .
C6 C1 C11 111.4(7) . .
C6 C1 C7 110.6(7) . .
C11 C1 C7 111.1(7) . .
C6 C1 C2 108.4(7) . .
C11 C1 C2 106.0(7) . .
C7 C1 C2 109.2(7) . .
C3 C2 C1 109.5(7) . .
C3 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
C3 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
C12 C3 C4 111.1(7) . .
C12 C3 C9 107.9(7) . .
C4 C3 C9 109.8(7) . .
C12 C3 C2 110.7(7) . .
C4 C3 C2 108.7(7) . .
C9 C3 C2 108.5(7) . .
C5 C4 C3 109.0(7) . .
C5 C4 H4A 109.9 . .
C3 C4 H4A 109.9 . .
C5 C4 H4B 109.9 . .
C3 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
C10 C5 C6 110.1(8) . .
C10 C5 C4 110.0(8) . .
C6 C5 C4 109.8(7) . .
C10 C5 H5 109.0 . .
C6 C5 H5 109.0 . .
C4 C5 H5 109.0 . .
C1 C6 C5 109.5(7) . .
C1 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C1 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
C1 C7 C8 109.2(7) . .
C1 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
C1 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.3 . .
C9 C8 C10 109.9(8) . .
C9 C8 C7 109.1(8) . .
C10 C8 C7 109.6(8) . .
C9 C8 H8 109.4 . .
C10 C8 H8 109.4 . .
C7 C8 H8 109.4 . .
C8 C9 C3 110.3(7) . .
C8 C9 H9A 109.6 . .
C3 C9 H9A 109.6 . .
C8 C9 H9B 109.6 . .
C3 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C5 C10 C8 109.1(7) . .
C5 C10 H10A 109.9 . .
C8 C10 H10A 109.9 . .
C5 C10 H10B 109.9 . .
C8 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
O6 C11 O5 124.7(8) . .
O6 C11 C1 118.2(8) . .
O5 C11 C1 117.1(8) . .
O8 C12 O7 119.7(8) . .
O8 C12 C3 122.0(8) . .
O7 C12 C3 118.3(8) . .
C19 C13 C14 110.3(7) . .
C19 C13 C23 110.7(7) . .
C14 C13 C23 111.6(7) . .
C19 C13 C18 109.1(7) . .
C14 C13 C18 108.6(7) . .
C23 C13 C18 106.4(7) . .
C13 C14 C15 109.8(7) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C24 C15 C16 112.5(8) . .
C24 C15 C14 112.0(7) . .
C16 C15 C14 110.0(7) . .
C24 C15 C21 105.1(7) . .
C16 C15 C21 108.5(7) . .
C14 C15 C21 108.4(7) . .
C15 C16 C17 109.8(7) . .
C15 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
C15 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C22 C17 C18 109.3(8) . .
C22 C17 C16 110.1(8) . .
C18 C17 C16 109.0(8) . .
C22 C17 H17 109.5 . .
C18 C17 H17 109.5 . .
C16 C17 H17 109.5 . .
C17 C18 C13 109.6(7) . .
C17 C18 H18A 109.7 . .
C13 C18 H18A 109.7 . .
C17 C18 H18B 109.7 . .
C13 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C13 C19 C20 109.4(8) . .
C13 C19 H19A 109.8 . .
C20 C19 H19A 109.8 . .
C13 C19 H19B 109.8 . .
C20 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
C21 C20 C22 109.0(8) . .
C21 C20 C19 110.0(8) . .
C22 C20 C19 109.9(8) . .
C21 C20 H20 109.3 . .
C22 C20 H20 109.3 . .
C19 C20 H20 109.3 . .
C20 C21 C15 109.7(7) . .
C20 C21 H21A 109.7 . .
C15 C21 H21A 109.7 . .
C20 C21 H21B 109.7 . .
C15 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C17 C22 C20 109.9(7) . .
C17 C22 H22A 109.7 . .
C20 C22 H22A 109.7 . .
C17 C22 H22B 109.7 . .
C20 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O9 C23 O10 125.2(8) . .
O9 C23 C13 118.2(8) . .
O10 C23 C13 116.6(8) . .
O12 C24 O11 118.4(9) . .
O12 C24 C15 120.9(8) . .
O11 C24 C15 120.6(8) . .
C35 C25 C31 112.9(7) . .
C35 C25 C26 104.2(6) . .
C31 C25 C26 109.6(7) . .
C35 C25 C30 112.1(7) . .
C31 C25 C30 109.1(8) . .
C26 C25 C30 108.8(7) . .
C27 C26 C25 109.0(6) . .
C27 C26 H26A 109.9 . .
C25 C26 H26A 109.9 . .
C27 C26 H26B 109.9 . .
C25 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
C36 C27 C28 112.6(8) . .
C36 C27 C33 111.6(8) . .
C28 C27 C33 110.1(8) . .
C36 C27 C26 103.9(6) . .
C28 C27 C26 109.1(7) . .
C33 C27 C26 109.3(7) . .
C27 C28 C29 109.9(8) . .
C27 C28 H28A 109.7 . .
C29 C28 H28A 109.7 . .
C27 C28 H28B 109.7 . .
C29 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C28 C29 C30 109.2(8) . .
C28 C29 C34 109.1(10) . .
C30 C29 C34 110.3(9) . .
C28 C29 H29 109.4 . .
C30 C29 H29 109.4 . .
C34 C29 H29 109.4 . .
C29 C30 C25 109.5(8) . .
C29 C30 H30A 109.8 . .
C25 C30 H30A 109.8 . .
C29 C30 H30B 109.8 . .
C25 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
C25 C31 C32 109.2(7) . .
C25 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
C25 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C34 C32 C33 110.3(9) . .
C34 C32 C31 111.9(9) . .
C33 C32 C31 108.2(8) . .
C34 C32 H32 108.8 . .
C33 C32 H32 108.8 . .
C31 C32 H32 108.8 . .
C27 C33 C32 108.6(8) . .
C27 C33 H33A 110.0 . .
C32 C33 H33A 110.0 . .
C27 C33 H33B 110.0 . .
C32 C33 H33B 110.0 . .
H33A C33 H33B 108.3 . .
C32 C34 C29 108.9(8) . .
C32 C34 H34A 109.9 . .
C29 C34 H34A 109.9 . .
C32 C34 H34B 109.9 . .
C29 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O13 C35 O14 124.5(8) . .
O13 C35 C25 117.4(8) . .
O14 C35 C25 118.0(8) . .
O15 C36 O16 123.2(9) . .
O15 C36 C27 117.9(8) . .
O16 C36 C27 118.7(9) . .
N3 C37 C38 122.5(15) . .
N3 C37 H37 118.7 . .
C38 C37 H37 118.7 . .
C37 C38 C39 117.3(17) . .
C37 C38 H38 121.3 . .
C39 C38 H38 121.3 . .
C38 C39 C40 122.3(14) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C39 C40 C41 115.7(14) . .
C39 C40 H40 122.1 . .
C41 C40 H40 122.1 . .
N3 C41 C40 121.3(14) . .
N3 C41 C42 115.8(10) . .
C40 C41 C42 122.9(13) . .
C43 C42 N4 120.7(13) . .
C43 C42 C41 125.0(11) . .
N4 C42 C41 114.3(9) . .
C42 C43 C44 119.4(13) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C45 C44 C43 119.8(11) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 118.4(13) . .
C44 C45 H45 120.8 . .
C46 C45 H45 120.8 . .
N4 C46 C45 122.2(12) . .
N4 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
N5 C47 C48 120.8(10) . .
N5 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C47 C48 C49 117.8(10) . .
C47 C48 H48 121.1 . .
C49 C48 H48 121.1 . .
C50 C49 C48 121.3(9) . .
C50 C49 H49 119.3 . .
C48 C49 H49 119.3 . .
C49 C50 C51 118.7(10) . .
C49 C50 H50 120.6 . .
C51 C50 H50 120.6 . .
N5 C51 C50 121.2(9) . .
N5 C51 C52 115.6(7) . .
C50 C51 C52 123.3(9) . .
N6 C52 C53 120.2(8) . .
N6 C52 C51 115.0(7) . .
C53 C52 C51 124.9(8) . .
C54 C53 C52 119.8(10) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C55 119.5(9) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C56 C55 C54 118.8(10) . .
C56 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
N6 C56 C55 122.6(10) . .
N6 C56 H56 118.7 . .
C55 C56 H56 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.788(6) .
U1 O1 1.794(6) .
U1 O15 2.315(8) 2_667
U1 O5 2.350(6) .
U1 O13 2.352(7) .
U1 O9 2.357(6) .
U1 O17 2.530(7) .
U1 O18 2.881(11) .
U2 O4 1.742(7) .
U2 O3 1.756(7) .
U2 O7 2.431(7) .
U2 O11 2.444(7) 2_676
U2 O8 2.448(6) .
U2 O12 2.464(7) 2_676
U2 O20 2.525(7) .
U2 O21 2.542(7) .
Cu1 O6 1.931(6) .
Cu1 O10 1.934(7) .
Cu1 N4 1.976(8) .
Cu1 N3 2.009(9) .
Cu1 O1 2.400(6) .
Cu2 O16 1.934(6) 2_667
Cu2 O14 1.942(6) .
Cu2 N5 1.994(7) .
Cu2 N6 2.000(7) .
Cu2 O2 2.418(6) .
O5 C11 1.275(11) .
O6 C11 1.246(11) .
O7 C12 1.268(11) .
O8 C12 1.262(11) .
O9 C23 1.259(11) .
O10 C23 1.264(11) .
O11 C24 1.290(11) .
O11 U2 2.444(7) 2_676
O12 C24 1.281(11) .
O12 U2 2.464(7) 2_676
O13 C35 1.252(11) .
O14 C35 1.255(11) .
O15 C36 1.253(12) .
O15 U1 2.315(8) 2_667
O16 C36 1.257(11) .
O16 Cu2 1.934(6) 2_667
O17 N1 1.271(11) .
O18 N1 1.234(12) .
O19 N1 1.223(12) .
O20 N2 1.264(11) .
O21 N2 1.284(10) .
O22 N2 1.215(10) .
N3 C41 1.320(15) .
N3 C37 1.338(16) .
N4 C46 1.310(14) .
N4 C42 1.371(14) .
N5 C47 1.346(12) .
N5 C51 1.347(12) .
N6 C56 1.337(12) .
N6 C52 1.357(11) .
C1 C6 1.523(12) .
C1 C11 1.528(12) .
C1 C7 1.535(12) .
C1 C2 1.561(11) .
C2 C3 1.548(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C12 1.519(12) .
C3 C4 1.538(12) .
C3 C9 1.543(13) .
C4 C5 1.538(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.529(13) .
C5 C6 1.530(13) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.542(13) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.525(13) .
C8 C10 1.536(14) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C13 C19 1.526(12) .
C13 C14 1.537(12) .
C13 C23 1.538(12) .
C13 C18 1.555(12) .
C14 C15 1.538(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C24 1.490(13) .
C15 C16 1.522(12) .
C15 C21 1.579(12) .
C16 C17 1.538(13) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.521(13) .
C17 C18 1.535(13) .
C17 H17 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.536(13) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.516(14) .
C20 C22 1.535(14) .
C20 H20 1.0000 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 C35 1.517(11) .
C25 C31 1.530(12) .
C25 C26 1.547(11) .
C25 C30 1.553(13) .
C26 C27 1.547(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C36 1.512(12) .
C27 C28 1.526(13) .
C27 C33 1.539(12) .
C28 C29 1.530(13) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.532(14) .
C29 C34 1.536(18) .
C29 H29 1.0000 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.544(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.502(17) .
C32 C33 1.542(14) .
C32 H32 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C37 C38 1.367(19) .
C37 H37 0.9500 .
C38 C39 1.37(2) .
C38 H38 0.9500 .
C39 C40 1.40(2) .
C39 H39 0.9500 .
C40 C41 1.423(18) .
C40 H40 0.9500 .
C41 C42 1.472(18) .
C42 C43 1.369(17) .
C43 C44 1.38(2) .
C43 H43 0.9500 .
C44 C45 1.37(2) .
C44 H44 0.9500 .
C45 C46 1.396(16) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.394(14) .
C47 H47 0.9500 .
C48 C49 1.399(17) .
C48 H48 0.9500 .
C49 C50 1.338(16) .
C49 H49 0.9500 .
C50 C51 1.396(12) .
C50 H50 0.9500 .
C51 C52 1.469(13) .
C52 C53 1.383(12) .
C53 C54 1.367(15) .
C53 H53 0.9500 .
C54 C55 1.373(16) .
C54 H54 0.9500 .
C55 C56 1.361(14) .
C55 H55 0.9500 .
C56 H56 0.9500 .
