#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335538.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_4335538
loop_
_publ_author_name
'Antti Riisiö'
'Ari Väisänen'
'Reijo Sillanpää'
_publ_section_title
;
 Uranyl Complexes of Alkyl-Bridged Ditopic Diaminotetraphenol Ligands and
 Their Use as Uranyl Ion Extractors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8591
_journal_page_last               8600
_journal_paper_doi               10.1021/ic400663y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C60 H94 N4 O16 U2'
_chemical_formula_sum            'C60 H94 N4 O16 U2'
_chemical_formula_weight         1603.45
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-06-06T13:03:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.055(3)
_cell_angle_beta                 100.201(2)
_cell_angle_gamma                108.498(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4371(3)
_cell_length_b                   11.9448(4)
_cell_length_c                   14.2944(4)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0196
_cell_measurement_theta_min      2.9158
_cell_volume                     1647.60(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.025345
_diffrn_orient_matrix_UB_12      -0.0270819
_diffrn_orient_matrix_UB_13      -0.0397368
_diffrn_orient_matrix_UB_21      -0.0285488
_diffrn_orient_matrix_UB_22      -0.0619188
_diffrn_orient_matrix_UB_23      0.0003032
_diffrn_orient_matrix_UB_31      -0.0575357
_diffrn_orient_matrix_UB_32      -0.0151962
_diffrn_orient_matrix_UB_33      -0.0391369
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12355
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.974
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.5413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                5904
_reflns_number_total             6477
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400663y_si_002_2.cif
_cod_data_source_block           ut6-235_2
_cod_original_cell_volume        1647.60(8)
_cod_database_code               4335538
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 0.016943(11) 0.769963(11) 0.501289(8) 0.02666(4) Uani 1 1 d U
O1 O 0.0184(2) 0.8684(2) 0.42988(16) 0.0373(5) Uani 1 1 d U
O2 O 0.0025(2) 0.6746(2) 0.57371(17) 0.0412(6) Uani 1 1 d U
O3 O 0.2223(2) 0.8951(2) 0.60155(16) 0.0343(5) Uani 1 1 d U
O4 O 0.1016(2) 0.6604(2) 0.40036(15) 0.0387(5) Uani 1 1 d U
O5 O -0.1839(3) 0.5811(2) 0.35631(18) 0.0516(7) Uani 1 1 d U
O6 O -0.2240(2) 0.7176(3) 0.47536(19) 0.0502(6) Uani 1 1 d U
O7 O -0.3837(3) 0.5445(3) 0.3523(2) 0.0753(9) Uani 1 1 d U
O8 O -0.0165(2) 0.9416(2) 0.63256(16) 0.0351(5) Uani 1 1 d DU
H8O H -0.010(3) 1.005(2) 0.611(2) 0.042 Uiso 1 1 d D
N1 N -0.2678(3) 0.6123(3) 0.3923(2) 0.0464(8) Uani 1 1 d U
N8 N 0.3473(2) 0.7190(2) 0.54275(17) 0.0271(5) Uani 1 1 d DU
H8 H 0.299(3) 0.755(3) 0.521(2) 0.033 Uiso 1 1 d D
C1 C 0.3252(3) 0.9597(3) 0.6900(2) 0.0275(6) Uani 1 1 d U
C2 C 0.3664(3) 1.0946(3) 0.7519(2) 0.0314(7) Uani 1 1 d U
C3 C 0.4752(3) 1.1569(3) 0.8403(2) 0.0333(7) Uani 1 1 d U
H3 H 0.5019 1.2475 0.8818 0.04 Uiso 1 1 calc R
C4 C 0.5482(3) 1.0948(3) 0.8721(2) 0.0297(7) Uani 1 1 d U
C5 C 0.5067(3) 0.9624(3) 0.8095(2) 0.0311(7) Uani 1 1 d U
H5 H 0.5544 0.9166 0.8279 0.037 Uiso 1 1 calc R
C6 C 0.3964(3) 0.8950(3) 0.7201(2) 0.0285(7) Uani 1 1 d U
C7 C 0.3510(3) 0.7507(3) 0.6553(2) 0.0325(7) Uani 1 1 d U
H7A H 0.2629 0.7043 0.6564 0.039 Uiso 1 1 calc R
H7B H 0.4103 0.719 0.687 0.039 Uiso 1 1 calc R
C9 C 0.2758(3) 0.5735(3) 0.4757(2) 0.0332(7) Uani 1 1 d U
H9A H 0.3345 0.5306 0.4873 0.04 Uiso 1 1 calc R
H9B H 0.2003 0.5389 0.498 0.04 Uiso 1 1 calc R
C10 C 0.2289(3) 0.5399(3) 0.3609(2) 0.0306(7) Uani 1 1 d U
C11 C 0.2711(3) 0.4644(3) 0.2885(2) 0.0332(7) Uani 1 1 d U
H11 H 0.3329 0.4345 0.3123 0.04 Uiso 1 1 calc R
C12 C 0.2241(3) 0.4316(3) 0.1813(2) 0.0318(7) Uani 1 1 d U
C13 C 0.1340(3) 0.4785(3) 0.1515(2) 0.0342(7) Uani 1 1 d U
H13 H 0.1012 0.4574 0.0789 0.041 Uiso 1 1 calc R
C14 C 0.0888(3) 0.5539(3) 0.2205(2) 0.0322(7) Uani 1 1 d U
C15 C 0.1386(3) 0.5847(3) 0.3280(2) 0.0304(7) Uani 1 1 d U
C16 C 0.4812(3) 0.7773(4) 0.5343(3) 0.0409(8) Uani 1 1 d U
H16A H 0.5196 0.7122 0.5244 0.049 Uiso 1 1 calc R
H16B H 0.5373 0.8542 0.6014 0.049 Uiso 1 1 calc R
C17 C 0.4830(4) 0.8193(4) 0.4449(3) 0.0519(10) Uani 1 1 d U
H17A H 0.5708 0.8398 0.4373 0.062 Uiso 1 1 calc R
H17B H 0.4206 0.7442 0.3788 0.062 Uiso 1 1 calc R
C18 C 0.4500(4) 0.9358(3) 0.4570(3) 0.0478(9) Uani 1 1 d U
H18A H 0.4382 0.9436 0.3895 0.057 Uiso 1 1 calc R
H18B H 0.3658 0.919 0.4709 0.057 Uiso 1 1 calc R
C19 C 0.2937(3) 1.1690(3) 0.7218(3) 0.0439(9) Uani 1 1 d U
H19A H 0.2206 1.1601 0.7498 0.066 Uiso 1 1 calc R
H19B H 0.2606 1.1339 0.6451 0.066 Uiso 1 1 calc R
H19C H 0.3526 1.2615 0.7511 0.066 Uiso 1 1 calc R
C20 C 0.6726(3) 1.1730(3) 0.9683(2) 0.0368(8) Uani 1 1 d U
C21 C 0.6489(4) 1.2640(4) 1.0613(3) 0.0546(10) Uani 1 1 d U
H21A H 0.6202 1.3238 1.0409 0.082 Uiso 1 1 calc R
H21B H 0.7298 1.3145 1.1209 0.082 Uiso 1 1 calc R
H21C H 0.5816 1.2121 1.0815 0.082 Uiso 1 1 calc R
C22 C 0.7789(4) 1.2552(4) 0.9379(3) 0.0589(11) Uani 1 1 d U
H22A H 0.797 1.1974 0.8802 0.088 Uiso 1 1 calc R
H22B H 0.8583 1.3078 0.9987 0.088 Uiso 1 1 calc R
H22C H 0.7491 1.313 0.9152 0.088 Uiso 1 1 calc R
C23 C 0.7206(4) 1.0840(4) 1.0048(3) 0.0589(11) Uani 1 1 d U
H23A H 0.6526 1.0302 1.0233 0.088 Uiso 1 1 calc R
H23B H 0.7991 1.1376 1.0665 0.088 Uiso 1 1 calc R
H23C H 0.7409 1.0274 0.948 0.088 Uiso 1 1 calc R
C24 C 0.2724(4) 0.3525(3) 0.1006(2) 0.0396(8) Uani 1 1 d U
C25 C 0.3619(6) 0.4428(5) 0.0655(4) 0.0914(18) Uani 1 1 d U
H25A H 0.4354 0.5125 0.1267 0.137 Uiso 1 1 calc R
H25B H 0.3135 0.4812 0.0324 0.137 Uiso 1 1 calc R
H25C H 0.3946 0.3929 0.0149 0.137 Uiso 1 1 calc R
C26 C 0.3455(4) 0.2847(4) 0.1433(3) 0.0573(11) Uani 1 1 d U
H26A H 0.3719 0.2336 0.088 0.086 Uiso 1 1 calc R
H26B H 0.2888 0.2266 0.1665 0.086 Uiso 1 1 calc R
H26C H 0.423 0.3504 0.203 0.086 Uiso 1 1 calc R
C27 C 0.1557(5) 0.2432(5) 0.0052(3) 0.0796(16) Uani 1 1 d U
H27A H 0.1095 0.2821 -0.0294 0.119 Uiso 1 1 calc R
H27B H 0.0965 0.188 0.0289 0.119 Uiso 1 1 calc R
H27C H 0.187 0.1902 -0.0445 0.119 Uiso 1 1 calc R
C28 C -0.0075(4) 0.6042(4) 0.1843(3) 0.0462(9) Uani 1 1 d U
H28A H -0.0288 0.5764 0.1082 0.069 Uiso 1 1 calc R
H28B H 0.0306 0.6998 0.2203 0.069 Uiso 1 1 calc R
H28C H -0.087 0.5692 0.2009 0.069 Uiso 1 1 calc R
C29 C -0.0437(4) 0.9725(4) 0.7308(3) 0.0571(11) Uani 1 1 d U
H29 H 0.0096 1.068 0.775 0.069 Uiso 1 1 calc R
C30 C 0.0065(5) 0.9027(5) 0.7858(3) 0.0727(14) Uani 1 1 d U
H30A H -0.0405 0.8082 0.7435 0.109 Uiso 1 1 calc R
H30B H -0.0067 0.9262 0.8547 0.109 Uiso 1 1 calc R
H30C H 0.0996 0.9279 0.7952 0.109 Uiso 1 1 calc R
C31 C -0.1790(5) 0.9523(6) 0.7155(4) 0.0986(19) Uani 1 1 d U
H31A H -0.2002 1.0032 0.6793 0.148 Uiso 1 1 calc R
H31B H -0.193 0.9807 0.7839 0.148 Uiso 1 1 calc R
H31C H -0.2351 0.8594 0.6729 0.148 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 0 '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 0.006 '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
O2 U1 O1 174.75(9) .
O2 U1 O4 92.98(10) .
O1 U1 O4 91.47(9) .
O2 U1 O3 90.58(10) .
O1 U1 O3 92.64(9) .
O4 U1 O3 84.01(8) .
O2 U1 O8 93.03(9) .
O1 U1 O8 83.40(8) .
O4 U1 O8 163.80(9) .
O3 U1 O8 80.90(8) .
O2 U1 O5 87.37(10) .
O1 U1 O5 90.87(9) .
O4 U1 O5 77.72(8) .
O3 U1 O5 161.48(8) .
O8 U1 O5 117.58(8) .
O2 U1 O6 85.85(10) .
O1 U1 O6 89.23(10) .
O4 U1 O6 127.56(8) .
O3 U1 O6 148.34(8) .
O8 U1 O6 67.92(8) .
O5 U1 O6 49.83(8) .
O2 U1 N1 85.60(10) .
O1 U1 N1 90.73(10) .
O4 U1 N1 102.57(9) .
O3 U1 N1 172.54(8) .
O8 U1 N1 92.88(9) .
O5 U1 N1 24.85(8) .
O6 U1 N1 25.00(8) .
C1 O3 U1 157.0(2) .
C15 O4 U1 172.4(2) .
N1 O5 U1 97.18(19) .
N1 O6 U1 96.77(19) .
C29 O8 U1 140.8(2) .
C29 O8 H8O 111(2) .
U1 O8 H8O 108(2) .
O7 N1 O5 122.6(3) .
O7 N1 O6 121.2(3) .
O5 N1 O6 116.1(3) .
O7 N1 U1 175.8(3) .
O5 N1 U1 57.97(16) .
O6 N1 U1 58.23(16) .
C7 N8 C9 110.2(2) .
C7 N8 C16 112.2(2) .
C9 N8 C16 113.7(2) .
C7 N8 H8 105.2(19) .
C9 N8 H8 106(2) .
C16 N8 H8 109(2) .
O3 C1 C6 120.2(3) .
O3 C1 C2 121.0(3) .
C6 C1 C2 118.7(3) .
C3 C2 C1 118.6(3) .
C3 C2 C19 120.8(3) .
C1 C2 C19 120.7(3) .
C2 C3 C4 123.9(3) .
C2 C3 H3 118 .
C4 C3 H3 118 .
C5 C4 C3 116.6(3) .
C5 C4 C20 122.7(3) .
C3 C4 C20 120.7(3) .
C4 C5 C6 121.5(3) .
C4 C5 H5 119.3 .
C6 C5 H5 119.3 .
C1 C6 C5 120.7(3) .
C1 C6 C7 118.8(3) .
C5 C6 C7 120.5(3) .
C6 C7 N8 112.0(2) .
C6 C7 H7A 109.2 .
N8 C7 H7A 109.2 .
C6 C7 H7B 109.2 .
N8 C7 H7B 109.2 .
H7A C7 H7B 107.9 .
C10 C9 N8 112.6(2) .
C10 C9 H9A 109.1 .
N8 C9 H9A 109.1 .
C10 C9 H9B 109.1 .
N8 C9 H9B 109.1 .
H9A C9 H9B 107.8 .
C15 C10 C11 120.4(3) .
C15 C10 C9 117.6(3) .
C11 C10 C9 121.9(3) .
C10 C11 C12 121.2(3) .
C10 C11 H11 119.4 .
C12 C11 H11 119.4 .
C13 C12 C11 116.7(3) .
C13 C12 C24 121.1(3) .
C11 C12 C24 122.2(3) .
C14 C13 C12 124.3(3) .
C14 C13 H13 117.9 .
C12 C13 H13 117.9 .
C13 C14 C15 117.2(3) .
C13 C14 C28 122.2(3) .
C15 C14 C28 120.6(3) .
O4 C15 C10 119.1(3) .
O4 C15 C14 120.6(3) .
C10 C15 C14 120.2(3) .
N8 C16 C17 114.5(3) .
N8 C16 H16A 108.6 .
C17 C16 H16A 108.6 .
N8 C16 H16B 108.6 .
C17 C16 H16B 108.6 .
H16A C16 H16B 107.6 .
C18 C17 C16 116.0(3) .
C18 C17 H17A 108.3 .
C16 C17 H17A 108.3 .
C18 C17 H17B 108.3 .
C16 C17 H17B 108.3 .
H17A C17 H17B 107.4 .
C18 C18 C17 114.9(4) 2_676
C18 C18 H18A 108.5 2_676
C17 C18 H18A 108.5 .
C18 C18 H18B 108.5 2_676
C17 C18 H18B 108.5 .
H18A C18 H18B 107.5 .
C2 C19 H19A 109.5 .
C2 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C2 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 C23 107.5(3) .
C21 C20 C22 109.0(3) .
C23 C20 C22 109.1(3) .
C21 C20 C4 110.9(3) .
C23 C20 C4 112.2(3) .
C22 C20 C4 108.1(3) .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C20 C23 H23A 109.5 .
C20 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C20 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C26 C24 C25 108.8(4) .
C26 C24 C12 112.8(3) .
C25 C24 C12 109.2(3) .
C26 C24 C27 106.0(3) .
C25 C24 C27 110.0(4) .
C12 C24 C27 109.9(3) .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C24 C27 H27A 109.5 .
C24 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C24 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C14 C28 H28A 109.5 .
C14 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C14 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
O8 C29 C31 111.3(3) .
O8 C29 C30 108.1(3) .
C31 C29 C30 117.0(4) .
O8 C29 H29 106.6 .
C31 C29 H29 106.6 .
C30 C29 H29 106.6 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.774(2) .
U1 O1 1.800(2) .
U1 O4 2.176(2) .
U1 O3 2.217(2) .
U1 O8 2.446(2) .
U1 O5 2.546(2) .
U1 O6 2.551(2) .
U1 N1 2.979(3) .
O3 C1 1.344(3) .
O4 C15 1.350(3) .
O5 N1 1.262(4) .
O6 N1 1.268(4) .
O7 N1 1.214(4) .
O8 C29 1.442(4) .
O8 H8O 0.891(18) .
N8 C7 1.511(3) .
N8 C9 1.512(4) .
N8 C16 1.515(4) .
N8 H8 0.873(17) .
C1 C6 1.396(4) .
C1 C2 1.412(4) .
C2 C3 1.381(4) .
C2 C19 1.508(4) .
C3 C4 1.394(4) .
C3 H3 0.95 .
C4 C5 1.389(4) .
C4 C20 1.540(4) .
C5 C6 1.397(4) .
C5 H5 0.95 .
C6 C7 1.505(4) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C9 C10 1.498(4) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C15 1.386(4) .
C10 C11 1.390(4) .
C11 C12 1.397(4) .
C11 H11 0.95 .
C12 C13 1.390(4) .
C12 C24 1.529(4) .
C13 C14 1.385(4) .
C13 H13 0.95 .
C14 C15 1.410(4) .
C14 C28 1.509(4) .
C16 C17 1.525(5) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.518(5) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 C18 1.506(7) 2_676
C18 H18A 0.99 .
C18 H18B 0.99 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C21 1.531(4) .
C20 C23 1.534(5) .
C20 C22 1.534(5) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 C26 1.522(5) .
C24 C25 1.522(6) .
C24 C27 1.540(5) .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 C31 1.452(6) .
C29 C30 1.495(5) .
C29 H29 1 .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
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
N8 H8 O4 0.873(17) 2.24(3) 2.877(3) 130(3) .
N8 H8 O4 0.873(17) 2.24(3) 2.877(3) 130(3) .
O8 H8O O1 0.891(18) 1.828(18) 2.714(3) 173(3) 2_576
