#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210415.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_7210415
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Uranyl--3d block metal ion heterometallic carboxylate complexes including
 additional chelating nitrogen donors
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6533
_journal_paper_doi               10.1039/c3ce40941d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C31 H27 Cu N5 O21 U2'
_chemical_formula_weight         1345.18
_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                103.229(3)
_cell_angle_beta                 92.916(4)
_cell_angle_gamma                100.199(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1039(2)
_cell_length_b                   12.1625(7)
_cell_length_c                   22.2182(14)
_cell_measurement_reflns_used    95125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.18
_cell_volume                     1830.82(17)
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 13 ω scans with 2° steps (805 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  0.0621
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            95125
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.497
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.182
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11176
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0302
_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)+(0.0204P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                9209
_reflns_number_total             11176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40941d.txt
_cod_data_source_block           5
_cod_database_code               7210415
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 0.18053(2) 0.482596(10) 0.240143(5) 0.02331(4) Uani 1 1 d .
U2 U 0.0000 0.0000 0.0000 0.02485(5) Uani 1 2 d S
U3 U 1.0000 1.0000 0.5000 0.02169(5) Uani 1 2 d S
Cu Cu 0.61119(7) 0.94572(3) 0.277861(18) 0.02654(10) Uani 1 1 d .
O1 O 0.4252(4) 0.4976(2) 0.22392(11) 0.0296(6) Uani 1 1 d .
O2 O -0.0621(5) 0.4700(2) 0.25726(10) 0.0319(6) Uani 1 1 d .
O3 O 0.2532(5) 0.0129(2) -0.00312(11) 0.0338(7) Uani 1 1 d .
O4 O 1.2453(4) 1.0239(2) 0.48506(10) 0.0281(6) Uani 1 1 d .
O5 O 0.2059(4) 0.6824(2) 0.25366(10) 0.0298(6) Uani 1 1 d .
O6 O 0.3209(4) 0.8659(2) 0.30406(10) 0.0281(6) Uani 1 1 d .
O7 O 0.2448(4) 0.3838(2) 0.31653(10) 0.0318(6) Uani 1 1 d .
O8 O 0.3516(4) 0.3721(2) 0.41132(11) 0.0331(7) Uani 1 1 d .
O9 O 0.0584(5) 0.1845(2) 0.08129(10) 0.0381(8) Uani 1 1 d .
O10 O 0.1069(4) 0.2984(2) 0.17644(10) 0.0320(7) Uani 1 1 d .
O11 O -0.0021(5) -0.1804(2) 0.02945(10) 0.0385(8) Uani 1 1 d .
O12 O 0.0016(4) -0.3012(2) 0.09111(10) 0.0352(7) Uani 1 1 d .
O13 O 0.9226(4) 0.9398(2) 0.38624(10) 0.0268(6) Uani 1 1 d .
O14 O 0.7233(4) 0.8264(2) 0.30647(10) 0.0274(6) Uani 1 1 d .
O15 O 1.0726(4) 0.85766(19) 0.55548(10) 0.0291(6) Uani 1 1 d .
O16 O 1.1025(4) 0.6845(2) 0.56786(10) 0.0310(6) Uani 1 1 d .
O17 O 0.0883(4) 0.5183(2) 0.13916(10) 0.0358(7) Uani 1 1 d .
H17A H 0.0836 0.5843 0.1393 0.043 Uiso 1 1 d R
H17B H -0.0192 0.4632 0.1207 0.043 Uiso 1 1 d R
O18 O 0.6305(4) 1.0485(2) 0.35846(11) 0.0392(7) Uani 1 1 d .
H18A H 0.7408 1.0798 0.3818 0.047 Uiso 1 1 d R
H18B H 0.5516 1.0790 0.3762 0.047 Uiso 1 1 d R
O19 O 0.3255(4) 0.1426(2) 0.37539(11) 0.0351(7) Uani 1 1 d .
H19A H 0.3538 0.2108 0.3920 0.042 Uiso 1 1 d R
H19B H 0.2477 0.1111 0.3888 0.042 Uiso 1 1 d R
O20 O -0.1614(7) 0.3600(3) 0.05719(17) 0.0827(14) Uani 1 1 d .
O21A O -0.2384(7) 0.5239(4) -0.00410(18) 0.0491(14) Uani 0.743(7) 1 d PU
O21B O -0.184(2) 0.5945(10) -0.0372(5) 0.055(4) Uani 0.257(7) 1 d PU
N1 N 0.2918(5) 0.6052(2) 0.34782(12) 0.0238(6) Uani 1 1 d .
N2 N 0.0384(5) -0.0015(2) 0.11900(12) 0.0229(6) Uani 1 1 d .
N3 N 0.9213(5) 0.7795(2) 0.44343(12) 0.0220(6) Uani 1 1 d .
N4 N 0.5711(5) 0.8476(2) 0.19178(12) 0.0274(7) Uani 1 1 d .
N5 N 0.5816(5) 1.0674(3) 0.23290(14) 0.0306(7) Uani 1 1 d .
C1 C 0.3225(5) 0.7192(3) 0.35830(14) 0.0221(7) Uani 1 1 d .
C2 C 0.3962(6) 0.7913(3) 0.41638(15) 0.0271(8) Uani 1 1 d .
H2 H 0.4213 0.8710 0.4226 0.032 Uiso 1 1 calc R
C3 C 0.4308(6) 0.7395(3) 0.46472(15) 0.0275(8) Uani 1 1 d .
H3 H 0.4736 0.7849 0.5044 0.033 Uiso 1 1 calc R
C4 C 0.4021(6) 0.6221(3) 0.45396(15) 0.0270(8) Uani 1 1 d .
H4 H 0.4279 0.5872 0.4858 0.032 Uiso 1 1 calc R
C5 C 0.3333(5) 0.5553(3) 0.39422(14) 0.0231(7) Uani 1 1 d .
C6 C 0.2805(6) 0.7624(3) 0.30205(14) 0.0239(7) Uani 1 1 d .
C7 C 0.3079(6) 0.4266(3) 0.37382(15) 0.0264(8) Uani 1 1 d .
C8 C 0.0659(6) 0.0971(3) 0.16390(14) 0.0239(8) Uani 1 1 d .
C9 C 0.0834(6) 0.0997(3) 0.22669(15) 0.0266(8) Uani 1 1 d .
H9 H 0.1007 0.1690 0.2565 0.032 Uiso 1 1 calc R
C10 C 0.0746(6) -0.0040(3) 0.24396(15) 0.0270(8) Uani 1 1 d .
H10 H 0.0862 -0.0051 0.2857 0.032 Uiso 1 1 calc R
C11 C 0.0481(6) -0.1058(3) 0.19797(14) 0.0258(8) Uani 1 1 d .
H11 H 0.0409 -0.1762 0.2084 0.031 Uiso 1 1 calc R
C12 C 0.0327(6) -0.1004(3) 0.13608(14) 0.0233(7) Uani 1 1 d .
C13 C 0.0781(6) 0.2007(3) 0.13874(15) 0.0252(8) Uani 1 1 d .
C14 C 0.0093(6) -0.2036(3) 0.08259(15) 0.0293(8) Uani 1 1 d .
C15 C 0.8380(6) 0.7455(3) 0.38497(14) 0.0225(7) Uani 1 1 d .
C16 C 0.7731(5) 0.6313(3) 0.35467(15) 0.0242(8) Uani 1 1 d .
H16 H 0.7158 0.6108 0.3141 0.029 Uiso 1 1 calc R
C17 C 0.7961(6) 0.5471(3) 0.38704(15) 0.0262(8) Uani 1 1 d .
H17 H 0.7552 0.4693 0.3680 0.031 Uiso 1 1 calc R
C18 C 0.8798(6) 0.5814(3) 0.44713(15) 0.0251(8) Uani 1 1 d .
H18 H 0.8956 0.5270 0.4694 0.030 Uiso 1 1 calc R
C19 C 0.9411(5) 0.6989(3) 0.47461(14) 0.0218(7) Uani 1 1 d .
C20 C 0.8274(6) 0.8450(3) 0.35637(14) 0.0249(8) Uani 1 1 d .
C21 C 1.0471(6) 0.7471(3) 0.53830(14) 0.0245(8) Uani 1 1 d .
C22 C 0.5701(6) 0.7349(3) 0.17578(16) 0.0308(9) Uani 1 1 d .
H22 H 0.5933 0.6977 0.2068 0.037 Uiso 1 1 calc R
C23 C 0.5361(7) 0.6715(3) 0.11500(16) 0.0376(10) Uani 1 1 d .
H23 H 0.5366 0.5930 0.1050 0.045 Uiso 1 1 calc R
C24 C 0.5010(7) 0.7280(4) 0.06904(18) 0.0451(12) Uani 1 1 d .
H24 H 0.4770 0.6877 0.0276 0.054 Uiso 1 1 calc R
C25 C 0.5021(7) 0.8450(4) 0.08574(17) 0.0381(10) Uani 1 1 d .
H25 H 0.4786 0.8838 0.0555 0.046 Uiso 1 1 calc R
C26 C 0.5378(6) 0.9036(3) 0.14706(16) 0.0282(8) Uani 1 1 d .
C27 C 0.5515(6) 1.0287(3) 0.17024(16) 0.0277(8) Uani 1 1 d .
C28 C 0.5437(6) 1.1044(4) 0.13228(18) 0.0369(10) Uani 1 1 d .
H28 H 0.5254 1.0772 0.0893 0.044 Uiso 1 1 calc R
C29 C 0.5637(7) 1.2207(4) 0.1591(2) 0.0420(11) Uani 1 1 d .
H29 H 0.5574 1.2723 0.1343 0.050 Uiso 1 1 calc R
C30 C 0.5929(6) 1.2598(3) 0.2228(2) 0.0386(10) Uani 1 1 d .
H30 H 0.6056 1.3376 0.2417 0.046 Uiso 1 1 calc R
C31 C 0.6028(6) 1.1801(3) 0.25788(18) 0.0344(9) Uani 1 1 d .
H31 H 0.6254 1.2064 0.3008 0.041 Uiso 1 1 calc R
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 179.00(11) . .
O2 U1 O10 89.43(11) . .
O1 U1 O10 91.56(11) . .
O2 U1 O5 90.03(11) . .
O1 U1 O5 89.16(11) . .
O10 U1 O5 149.82(8) . .
O2 U1 O7 90.09(11) . .
O1 U1 O7 89.94(11) . .
O10 U1 O7 82.85(8) . .
O5 U1 O7 127.33(8) . .
O2 U1 O17 89.69(11) . .
O1 U1 O17 90.61(10) . .
O10 U1 O17 77.74(8) . .
O5 U1 O17 72.08(8) . .
O7 U1 O17 160.59(8) . .
O2 U1 N1 90.73(10) . .
O1 U1 N1 88.39(11) . .
O10 U1 N1 146.57(8) . .
O5 U1 N1 63.61(8) . .
O7 U1 N1 63.72(8) . .
O17 U1 N1 135.69(8) . .
O3 U2 O3 180.0 . 2
O3 U2 O11 92.19(11) . 2
O3 U2 O11 87.82(11) 2 2
O3 U2 O11 87.81(11) . .
O3 U2 O11 92.18(11) 2 .
O11 U2 O11 180.0 2 .
O3 U2 O9 89.32(11) . .
O3 U2 O9 90.68(11) 2 .
O11 U2 O9 60.01(8) 2 .
O11 U2 O9 119.99(8) . .
O3 U2 O9 90.68(11) . 2
O3 U2 O9 89.32(11) 2 2
O11 U2 O9 119.99(8) 2 2
O11 U2 O9 60.01(8) . 2
O9 U2 O9 180.0 . 2
O3 U2 N2 90.41(10) . .
O3 U2 N2 89.59(10) 2 .
O11 U2 N2 119.82(8) 2 .
O11 U2 N2 60.18(8) . .
O9 U2 N2 59.92(8) . .
O9 U2 N2 120.08(8) 2 .
O3 U2 N2 89.59(10) . 2
O3 U2 N2 90.41(10) 2 2
O11 U2 N2 60.18(8) 2 2
O11 U2 N2 119.82(8) . 2
O9 U2 N2 120.08(8) . 2
O9 U2 N2 59.92(8) 2 2
N2 U2 N2 180.0 . 2
O4 U3 O4 180.0 2_776 .
O4 U3 O15 87.64(10) 2_776 2_776
O4 U3 O15 92.36(10) . 2_776
O4 U3 O15 92.36(10) 2_776 .
O4 U3 O15 87.64(10) . .
O15 U3 O15 180.0 2_776 .
O4 U3 O13 93.27(10) 2_776 .
O4 U3 O13 86.73(10) . .
O15 U3 O13 61.08(7) 2_776 .
O15 U3 O13 118.92(7) . .
O4 U3 O13 86.73(10) 2_776 2_776
O4 U3 O13 93.27(10) . 2_776
O15 U3 O13 118.92(7) 2_776 2_776
O15 U3 O13 61.08(7) . 2_776
O13 U3 O13 180.0 . 2_776
O4 U3 N3 83.87(10) 2_776 .
O4 U3 N3 96.13(10) . .
O15 U3 N3 119.75(8) 2_776 .
O15 U3 N3 60.25(8) . .
O13 U3 N3 60.07(8) . .
O13 U3 N3 119.93(8) 2_776 .
O4 U3 N3 96.13(10) 2_776 2_776
O4 U3 N3 83.87(10) . 2_776
O15 U3 N3 60.25(8) 2_776 2_776
O15 U3 N3 119.75(8) . 2_776
O13 U3 N3 119.93(8) . 2_776
O13 U3 N3 60.07(8) 2_776 2_776
N3 U3 N3 180.0 . 2_776
O18 Cu O14 95.63(10) . .
O18 Cu N4 174.14(12) . .
O14 Cu N4 89.87(10) . .
O18 Cu N5 93.74(11) . .
O14 Cu N5 159.61(13) . .
N4 Cu N5 81.69(12) . .
O18 Cu O6 84.21(11) . .
O14 Cu O6 88.47(10) . .
N4 Cu O6 93.92(11) . .
N5 Cu O6 110.50(12) . .
C6 O5 U1 127.4(2) . .
C6 O6 Cu 120.9(2) . .
C7 O7 U1 128.1(2) . .
C13 O9 U2 129.2(2) . .
C13 O10 U1 174.9(3) . .
C14 O11 U2 131.5(2) . .
C20 O13 U3 126.0(2) . .
C20 O14 Cu 124.1(2) . .
C21 O15 U3 131.2(2) . .
U1 O17 H17A 115.8 . .
U1 O17 H17B 108.0 . .
H17A O17 H17B 116.4 . .
Cu O18 H18A 123.9 . .
Cu O18 H18B 130.4 . .
H18A O18 H18B 105.2 . .
H19A O19 H19B 113.9 . .
C1 N1 C5 119.8(3) . .
C1 N1 U1 120.0(2) . .
C5 N1 U1 120.0(2) . .
C12 N2 C8 118.2(3) . .
C12 N2 U2 120.6(2) . .
C8 N2 U2 121.1(2) . .
C15 N3 C19 118.7(3) . .
C15 N3 U3 119.9(2) . .
C19 N3 U3 120.9(2) . .
C22 N4 C26 119.6(3) . .
C22 N4 Cu 125.7(2) . .
C26 N4 Cu 114.7(2) . .
C31 N5 C27 118.9(3) . .
C31 N5 Cu 126.7(3) . .
C27 N5 Cu 114.2(2) . .
N1 C1 C2 122.2(3) . .
N1 C1 C6 114.1(3) . .
C2 C1 C6 123.6(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 118.9(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.0(3) . .
N1 C5 C7 113.6(3) . .
C4 C5 C7 125.3(3) . .
O6 C6 O5 125.5(3) . .
O6 C6 C1 120.4(3) . .
O5 C6 C1 114.1(3) . .
O8 C7 O7 126.0(3) . .
O8 C7 C5 119.5(3) . .
O7 C7 C5 114.5(3) . .
N2 C8 C9 122.8(3) . .
N2 C8 C13 112.8(3) . .
C9 C8 C13 124.3(3) . .
C8 C9 C10 118.4(3) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 119.1(3) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 118.7(3) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N2 C12 C11 122.7(3) . .
N2 C12 C14 113.7(3) . .
C11 C12 C14 123.6(3) . .
O9 C13 O10 124.6(3) . .
O9 C13 C8 116.8(3) . .
O10 C13 C8 118.5(3) . .
O12 C14 O11 124.9(3) . .
O12 C14 C12 121.2(3) . .
O11 C14 C12 113.9(3) . .
N3 C15 C16 123.3(3) . .
N3 C15 C20 112.4(3) . .
C16 C15 C20 124.4(3) . .
C15 C16 C17 118.0(3) . .
C15 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
C18 C17 C16 119.0(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 119.4(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
N3 C19 C18 121.6(3) . .
N3 C19 C21 113.7(3) . .
C18 C19 C21 124.5(3) . .
O13 C20 O14 126.4(3) . .
O13 C20 C15 115.4(3) . .
O14 C20 C15 118.2(3) . .
O16 C21 O15 126.1(3) . .
O16 C21 C19 121.1(3) . .
O15 C21 C19 112.9(3) . .
N4 C22 C23 122.5(3) . .
N4 C22 H22 118.7 . .
C23 C22 H22 118.7 . .
C22 C23 C24 118.2(4) . .
C22 C23 H23 120.9 . .
C24 C23 H23 120.9 . .
C25 C24 C23 119.2(4) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C26 C25 C24 119.9(4) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
N4 C26 C25 120.6(3) . .
N4 C26 C27 114.5(3) . .
C25 C26 C27 124.9(3) . .
N5 C27 C28 121.0(3) . .
N5 C27 C26 114.7(3) . .
C28 C27 C26 124.2(3) . .
C29 C28 C27 119.2(4) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C30 C29 C28 119.7(4) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 118.2(4) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
N5 C31 C30 123.0(4) . .
N5 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.772(3) .
U1 O1 1.779(3) .
U1 O10 2.314(2) .
U1 O5 2.353(2) .
U1 O7 2.362(2) .
U1 O17 2.459(2) .
U1 N1 2.516(3) .
U2 O3 1.784(3) .
U2 O3 1.784(3) 2
U2 O11 2.427(2) 2
U2 O11 2.427(2) .
U2 O9 2.492(2) .
U2 O9 2.492(2) 2
U2 N2 2.649(3) .
U2 N2 2.649(3) 2
U3 O4 1.776(3) 2_776
U3 O4 1.776(3) .
U3 O15 2.452(2) 2_776
U3 O15 2.452(2) .
U3 O13 2.469(2) .
U3 O13 2.469(2) 2_776
U3 N3 2.634(3) .
U3 N3 2.634(3) 2_776
Cu O18 1.918(2) .
Cu O14 1.981(2) .
Cu N4 1.986(3) .
Cu N5 2.000(3) .
Cu O6 2.281(3) .
O5 C6 1.290(4) .
O6 C6 1.230(4) .
O7 C7 1.284(4) .
O8 C7 1.237(4) .
O9 C13 1.243(4) .
O10 C13 1.263(4) .
O11 C14 1.277(4) .
O12 C14 1.237(4) .
O13 C20 1.248(4) .
O14 C20 1.253(4) .
O15 C21 1.287(4) .
O16 C21 1.215(4) .
O17 H17A 0.8093 .
O17 H17B 0.9282 .
O18 H18A 0.8895 .
O18 H18B 0.7976 .
O19 H19A 0.8112 .
O19 H19B 0.7319 .
O21A O21B 1.275(12) .
N1 C1 1.328(4) .
N1 C5 1.355(4) .
N2 C12 1.336(4) .
N2 C8 1.350(4) .
N3 C15 1.341(4) .
N3 C19 1.346(4) .
N4 C22 1.333(4) .
N4 C26 1.360(4) .
N5 C31 1.334(4) .
N5 C27 1.356(4) .
C1 C2 1.400(5) .
C1 C6 1.498(4) .
C2 C3 1.396(5) .
C2 H2 0.9300 .
C3 C4 1.369(5) .
C3 H3 0.9300 .
C4 C5 1.400(5) .
C4 H4 0.9300 .
C5 C7 1.502(5) .
C8 C9 1.387(4) .
C8 C13 1.482(5) .
C9 C10 1.392(5) .
C9 H9 0.9300 .
C10 C11 1.390(4) .
C10 H10 0.9300 .
C11 C12 1.391(4) .
C11 H11 0.9300 .
C12 C14 1.496(4) .
C15 C16 1.381(4) .
C15 C20 1.501(4) .
C16 C17 1.406(5) .
C16 H16 0.9300 .
C17 C18 1.374(5) .
C17 H17 0.9300 .
C18 C19 1.399(5) .
C18 H18 0.9300 .
C19 C21 1.506(5) .
C22 C23 1.379(5) .
C22 H22 0.9300 .
C23 C24 1.390(5) .
C23 H23 0.9300 .
C24 C25 1.385(5) .
C24 H24 0.9300 .
C25 C26 1.373(5) .
C25 H25 0.9300 .
C26 C27 1.474(5) .
C27 C28 1.390(5) .
C28 C29 1.382(6) .
C28 H28 0.9300 .
C29 C30 1.378(6) .
C29 H29 0.9300 .
C30 C31 1.384(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17A O12 0.81 2.08 2.797(3) 147.5 1_565
O17 H17B O20 0.93 1.78 2.651(5) 154.2 .
O18 H18A O13 0.89 2.33 2.766(3) 110.4 .
O18 H18A O15 0.89 1.80 2.673(4) 165.9 2_776
O18 H18B O19 0.80 1.90 2.628(4) 150.8 1_565
O19 H19A O8 0.81 1.91 2.691(3) 160.6 .
O19 H19B O4 0.73 2.59 3.131(3) 131.9 1_445
