#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:06:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045627.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_7045627
loop_
_publ_author_name
'Xu, Wei'
'Ren, Ya-Nan'
'Xie, Miao'
'Zhou, Lin-Xia'
'Zheng, Yue-Qing'
_publ_section_title
;
 Six uranyl-organic frameworks with naphthalene-dicarboxylic acid and
 bipyridyl-based spacers: syntheses, structures, and properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4236
_journal_page_last               4250
_journal_paper_doi               10.1039/c7dt04909a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H12 O10 U,C5 H5 N,0.5(C10 H10 N2)'
_chemical_formula_sum            'C34 H22 N2 O10 U'
_chemical_formula_weight         856.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.734(3)
_cell_length_b                   13.956(3)
_cell_length_c                   19.524(6)
_cell_measurement_reflns_used    28690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     3044.6(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28690
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.929
_refine_diff_density_min         -3.575
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5351
_reflns_number_total             6986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04909a2.cif
_cod_data_source_block           shx97_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045626--7045631.cif.'
_cod_database_code               7045627
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.32099(2) 0.46109(2) 0.79669(2) 0.03612(9) Uani 1 1 d . . . . .
O1 O 0.2964(7) 0.3084(3) 0.7267(3) 0.080(2) Uani 1 1 d . . . . .
O2 O 0.2849(6) 0.4358(3) 0.6601(3) 0.0598(16) Uani 1 1 d . . . . .
O3 O 0.3272(5) 0.0441(3) 0.4256(3) 0.0527(13) Uani 1 1 d . . . . .
O4 O 0.2967(6) 0.1786(3) 0.3630(3) 0.0594(15) Uani 1 1 d . . . . .
O5 O 0.3314(6) 0.6174(3) 0.7381(3) 0.0583(15) Uani 1 1 d . . . . .
O6 O 0.3529(5) 0.6196(3) 0.8557(3) 0.0539(13) Uani 1 1 d . . . . .
O7 O 0.3601(15) 1.1227(6) 0.7867(6) 0.165(6) Uani 1 1 d . U . . .
O8 O 0.1606(14) 1.1079(8) 0.7376(8) 0.186(6) Uani 1 1 d . . . . .
O9 O 0.4741(6) 0.4437(4) 0.8372(3) 0.0651(15) Uani 1 1 d . . . . .
O10 O 0.1698(5) 0.4820(4) 0.7568(3) 0.0656(15) Uani 1 1 d . . . . .
C1 C 0.2817(8) 0.3465(5) 0.6646(4) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.2685(7) 0.2841(5) 0.5978(4) 0.0452(17) Uani 1 1 d . . . . .
C3 C 0.3452(8) 0.2076(5) 0.6156(4) 0.0517(19) Uani 1 1 d . . . . .
H3A H 0.394834 0.190676 0.667403 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3484(7) 0.1552(5) 0.5553(4) 0.0458(17) Uani 1 1 d . . . . .
H4A H 0.399565 0.102907 0.567406 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2769(6) 0.1800(4) 0.4786(4) 0.0397(15) Uani 1 1 d . . . . .
C6 C 0.1877(6) 0.2522(4) 0.4586(4) 0.0390(14) Uani 1 1 d . . . . .
C7 C 0.1002(7) 0.2710(5) 0.3802(4) 0.0516(19) Uani 1 1 d . . . . .
H7A H 0.103187 0.238611 0.339562 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0118(7) 0.3362(6) 0.3643(5) 0.062(2) Uani 1 1 d . . . . .
H8A H -0.046021 0.346559 0.312790 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0061(8) 0.3876(6) 0.4233(5) 0.065(2) Uani 1 1 d . . . . .
H9A H -0.054867 0.431876 0.411167 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0900(8) 0.3730(5) 0.4989(5) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.086090 0.408173 0.538049 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1833(6) 0.3052(4) 0.5193(4) 0.0410(15) Uani 1 1 d . . . . .
C12 C 0.3012(7) 0.1319(5) 0.4194(4) 0.0428(15) Uani 1 1 d . . . . .
C13 C 0.3342(7) 0.6631(5) 0.7945(4) 0.0446(16) Uani 1 1 d . . . . .
C14 C 0.3151(7) 0.7695(5) 0.7892(4) 0.0464(17) Uani 1 1 d . . . . .
C15 C 0.3764(9) 0.8248(5) 0.7632(5) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.426944 0.796532 0.747049 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3632(10) 0.9252(6) 0.7608(6) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.407705 0.962811 0.744775 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2869(11) 0.9679(6) 0.7814(6) 0.079(3) Uani 1 1 d . . . . .
C18 C 0.2200(9) 0.9121(6) 0.8076(5) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.1403(12) 0.9514(8) 0.8324(7) 0.099(4) Uani 1 1 d . . . . .
H19A H 0.130735 1.017473 0.832030 0.118 Uiso 1 1 calc R U . . .
C20 C 0.0788(12) 0.8951(12) 0.8564(7) 0.112(5) Uani 1 1 d . . . . .
H20A H 0.030414 0.923414 0.874301 0.134 Uiso 1 1 calc R U . . .
C21 C 0.0852(9) 0.7964(10) 0.8551(6) 0.088(3) Uani 1 1 d . . . . .
H21A H 0.037292 0.758338 0.867963 0.105 Uiso 1 1 calc R U . . .
C22 C 0.1633(7) 0.7562(7) 0.8346(5) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.170439 0.689806 0.835785 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2343(7) 0.8114(5) 0.8114(4) 0.0491(17) Uani 1 1 d . . . . .
C24 C 0.268(2) 1.0744(10) 0.7687(10) 0.141(6) Uani 1 1 d . U . . .
N1 N 0.7185(14) 0.1887(11) 0.4521(8) 0.069(3) Uani 0.5 1 d D U P A -1
H1A H 0.761046 0.138546 0.449691 0.083 Uiso 0.5 1 d R U P A -1
N2 N 0.455(7) 0.5765(19) 0.519(7) 0.083(6) Uani 0.5 1 d D U P A -1
H2A H 0.426360 0.628579 0.532004 0.100 Uiso 0.5 1 d R U P A -1
C25 C 0.6539(18) 0.1763(16) 0.4872(12) 0.065(5) Uani 0.5 1 d D U P A -1
H25A H 0.649746 0.116359 0.506633 0.078 Uiso 0.5 1 calc R U P A -1
C26 C 0.5921(16) 0.2532(11) 0.4952(10) 0.066(4) Uani 0.5 1 d D U P A -1
H26A H 0.544979 0.244876 0.519263 0.079 Uiso 0.5 1 calc R U P A -1
C27 C 0.6003(17) 0.3425(12) 0.4673(11) 0.069(4) Uani 0.5 1 d D U P A -1
C28 C 0.6653(16) 0.3490(14) 0.4274(11) 0.073(4) Uani 0.5 1 d D U P A -1
H28A H 0.668743 0.406996 0.405111 0.088 Uiso 0.5 1 calc R U P A -1
C29 C 0.725(2) 0.2699(14) 0.4203(15) 0.073(5) Uani 0.5 1 d D U P A -1
H29A H 0.769335 0.274214 0.393687 0.087 Uiso 0.5 1 calc R U P A -1
C30 C 0.547(9) 0.418(3) 0.478(8) 0.080(6) Uani 0.5 1 d D U P A -1
C31 C 0.4569(11) 0.4128(8) 0.4993(7) 0.096(3) Uani 1 1 d D U . A -1
H31A H 0.425146 0.352950 0.499642 0.116 Uiso 1 1 calc R U . A -1
C32 C 0.4128(10) 0.4908(9) 0.5194(7) 0.098(3) Uani 1 1 d D U . A -1
H32A H 0.352655 0.483168 0.533051 0.117 Uiso 1 1 calc R U . A -1
N3 N 0.3475(15) 0.7335(12) 0.5522(9) 0.076(3) Uani 0.5 1 d D U P B -2
H3B H 0.402212 0.688969 0.557945 0.091 Uiso 0.5 1 d R U P B -2
N4 N -0.084(3) 1.061(3) 0.4867(14) 0.094(8) Uani 0.5 1 d D U P B -2
H4B H -0.143829 1.103126 0.476953 0.113 Uiso 0.5 1 d R U P B -2
C33 C 0.2710(19) 0.7125(16) 0.5774(13) 0.078(5) Uani 0.5 1 d D U P B -2
H33A H 0.273504 0.653213 0.599803 0.093 Uiso 0.5 1 calc R U P B -2
C34 C 0.1864(18) 0.7808(12) 0.5697(11) 0.079(4) Uani 0.5 1 d D U P B -2
H34A H 0.132660 0.769446 0.588392 0.094 Uiso 0.5 1 calc R U P B -2
C35 C 0.185(2) 0.8661(13) 0.5333(12) 0.079(4) Uani 0.5 1 d D U P B -2
C36 C 0.2679(18) 0.8856(14) 0.5113(12) 0.077(4) Uani 0.5 1 d D U P B -2
H36A H 0.270243 0.945315 0.490987 0.092 Uiso 0.5 1 calc R U P B -2
C37 C 0.350(2) 0.8151(16) 0.5194(16) 0.076(6) Uani 0.5 1 d D U P B -2
H37A H 0.405385 0.825285 0.501963 0.091 Uiso 0.5 1 calc R U P B -2
C38 C 0.112(4) 0.936(3) 0.529(2) 0.089(5) Uani 0.5 1 d D U P B -2
C39 C 0.0509(12) 0.9493(9) 0.5707(8) 0.106(3) Uani 1 1 d D U . B -2
H39A H 0.076100 0.913550 0.616093 0.127 Uiso 1 1 calc R U . B -2
C40 C -0.0443(12) 1.0110(9) 0.5509(8) 0.110(4) Uani 1 1 d D U . B -2
H40A H -0.079485 1.016586 0.582861 0.132 Uiso 1 1 calc R U . B -2
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'
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
O10 U1 O9 178.3(3) . .
O10 U1 O6 87.5(2) . .
O9 U1 O6 90.9(2) . .
O10 U1 O4 88.6(3) . 4_566
O9 U1 O4 92.7(2) . 4_566
O6 U1 O4 120.63(16) . 4_566
O10 U1 O1 94.5(3) . .
O9 U1 O1 87.0(3) . .
O6 U1 O1 173.41(18) . .
O4 U1 O1 65.75(17) 4_566 .
O10 U1 O3 87.0(2) . 4_566
O9 U1 O3 92.9(2) . 4_566
O6 U1 O3 68.28(15) . 4_566
O4 U1 O3 52.36(15) 4_566 4_566
O1 U1 O3 118.05(16) . 4_566
O10 U1 O5 86.5(2) . .
O9 U1 O5 92.1(2) . .
O6 U1 O5 52.39(16) . .
O4 U1 O5 171.64(17) 4_566 .
O1 U1 O5 121.40(16) . .
O3 U1 O5 120.50(15) 4_566 .
O10 U1 O2 87.0(3) . .
O9 U1 O2 93.3(2) . .
O6 U1 O2 122.36(16) . .
O4 U1 O2 116.54(16) 4_566 .
O1 U1 O2 51.62(16) . .
O3 U1 O2 167.54(17) 4_566 .
O5 U1 O2 70.01(16) . .
O10 U1 C13 83.5(2) . .
O9 U1 C13 94.8(2) . .
O6 U1 C13 26.33(17) . .
O4 U1 C13 145.97(18) 4_566 .
O1 U1 C13 147.70(18) . .
O3 U1 C13 94.09(17) 4_566 .
O5 U1 C13 26.43(17) . .
O2 U1 C13 96.11(18) . .
O10 U1 C12 85.8(3) . 4_566
O9 U1 C12 94.9(2) . 4_566
O6 U1 C12 94.48(18) . 4_566
O4 U1 C12 26.18(17) 4_566 4_566
O1 U1 C12 91.93(18) . 4_566
O3 U1 C12 26.29(17) 4_566 4_566
O5 U1 C12 146.27(18) . 4_566
O2 U1 C12 142.06(18) . 4_566
C13 U1 C12 119.91(19) . 4_566
O10 U1 C1 90.8(3) . .
O9 U1 C1 90.3(3) . .
O6 U1 C1 148.12(18) . .
O4 U1 C1 91.12(18) 4_566 .
O1 U1 C1 25.80(18) . .
O3 U1 C1 143.43(18) 4_566 .
O5 U1 C1 95.73(18) . .
O2 U1 C1 25.82(17) . .
C13 U1 C1 121.9(2) . .
C12 U1 C1 117.1(2) 4_566 .
C1 O1 U1 95.2(4) . .
C1 O2 U1 93.5(4) . .
C12 O3 U1 93.0(4) . 4_565
C12 O4 U1 94.9(4) . 4_565
C13 O5 U1 91.6(4) . .
C13 O6 U1 94.4(4) . .
O2 C1 O1 119.7(6) . .
O2 C1 C2 120.5(6) . .
O1 C1 C2 119.6(6) . .
O2 C1 U1 60.7(4) . .
O1 C1 U1 59.0(4) . .
C2 C1 U1 176.6(6) . .
C3 C2 C11 121.1(6) . .
C3 C2 C1 117.3(6) . .
C11 C2 C1 121.6(6) . .
C2 C3 C4 119.7(6) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C5 C4 C3 120.9(7) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 120.2(6) . .
C4 C5 C12 117.2(6) . .
C6 C5 C12 122.6(6) . .
C7 C6 C11 118.6(6) . .
C7 C6 C5 122.5(6) . .
C11 C6 C5 118.9(6) . .
C8 C7 C6 120.3(7) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C8 C9 121.5(7) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C10 C9 C8 119.8(7) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C9 C10 C11 121.4(7) . .
C9 C10 H10A 119.3 . .
C11 C10 H10A 119.3 . .
C10 C11 C2 123.0(6) . .
C10 C11 C6 118.4(6) . .
C2 C11 C6 118.5(6) . .
O4 C12 O3 119.2(6) . .
O4 C12 C5 120.4(6) . .
O3 C12 C5 120.4(6) . .
O4 C12 U1 58.9(3) . 4_565
O3 C12 U1 60.7(3) . 4_565
C5 C12 U1 174.0(5) . 4_565
O6 C13 O5 120.0(6) . .
O6 C13 C14 119.6(6) . .
O5 C13 C14 120.4(6) . .
O6 C13 U1 59.3(3) . .
O5 C13 U1 62.0(4) . .
C14 C13 U1 168.4(5) . .
C15 C14 C23 120.7(7) . .
C15 C14 C13 119.0(7) . .
C23 C14 C13 120.3(7) . .
C14 C15 C16 119.8(9) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C17 C16 C15 121.2(9) . .
C17 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C16 C17 C18 120.4(8) . .
C16 C17 C24 117.8(11) . .
C18 C17 C24 121.6(12) . .
C23 C18 C17 118.7(8) . .
C23 C18 C19 117.3(10) . .
C17 C18 C19 124.1(9) . .
C20 C19 C18 121.5(11) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.2 . .
C19 C20 C21 121.9(11) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C22 C21 C20 118.4(11) . .
C22 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C21 C22 C23 122.6(10) . .
C21 C22 H22A 118.7 . .
C23 C22 H22A 118.7 . .
C18 C23 C22 118.1(8) . .
C18 C23 C14 119.2(8) . .
C22 C23 C14 122.7(7) . .
O7 C24 O8 125.4(13) . .
O7 C24 C17 115.5(18) . .
O8 C24 C17 119(2) . .
C25 N1 C29 124(2) . .
C25 N1 H1A 117.9 . .
C29 N1 H1A 117.9 . .
C32 N2 H2A 121.0 . .
N1 C25 C26 119.3(19) . .
N1 C25 H25A 120.3 . .
C26 C25 H25A 120.3 . .
C25 C26 C27 120.0(18) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C30 C27 C26 121(3) . .
C30 C27 C28 122(3) . .
C26 C27 C28 117.3(17) . .
C27 C28 C29 120.8(18) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
N1 C29 C28 118(2) . .
N1 C29 H29A 120.9 . .
C28 C29 H29A 120.9 . .
C27 C30 C31 124(3) . .
C32 C31 C30 123.6(18) . .
C32 C31 H31A 118.2 . .
C30 C31 H31A 118.2 . .
N2 C32 C31 120(2) . .
N2 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C37 N3 C33 125(2) . .
C37 N3 H3B 117.4 . .
C33 N3 H3B 117.8 . .
C40 N4 H4B 116.9 . .
N3 C33 C34 119(2) . .
N3 C33 H33A 120.6 . .
C34 C33 H33A 120.6 . .
C35 C34 C33 117(2) . .
C35 C34 H34A 121.3 . .
C33 C34 H34A 121.3 . .
C38 C35 C36 118(2) . .
C38 C35 C34 120(2) . .
C36 C35 C34 121(2) . .
C35 C36 C37 119(2) . .
C35 C36 H36A 120.5 . .
C37 C36 H36A 120.5 . .
N3 C37 C36 118(2) . .
N3 C37 H37A 120.8 . .
C36 C37 H37A 120.8 . .
C35 C38 C39 130(3) . .
C38 C39 C40 126(2) . .
C38 C39 H39A 117.1 . .
C40 C39 H39A 117.1 . .
N4 C40 C39 119.3(17) . .
N4 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O10 1.721(6) .
U1 O9 1.734(6) .
U1 O6 2.436(5) .
U1 O4 2.441(5) 4_566
U1 O1 2.468(5) .
U1 O3 2.480(5) 4_566
U1 O5 2.496(5) .
U1 O2 2.505(5) .
U1 C13 2.826(7) .
U1 C12 2.840(6) 4_566
U1 C1 2.867(7) .
O1 C1 1.253(8) .
O2 C1 1.251(8) .
O3 C12 1.260(8) .
O4 C12 1.258(8) .
O5 C13 1.258(8) .
O6 C13 1.257(8) .
O7 C24 1.25(3) .
O8 C24 1.29(2) .
C1 C2 1.509(9) .
C2 C3 1.374(10) .
C2 C11 1.421(9) .
C3 C4 1.404(9) .
C3 H3A 0.9300 .
C4 C5 1.371(9) .
C4 H4A 0.9300 .
C5 C6 1.426(9) .
C5 C12 1.492(9) .
C6 C7 1.419(9) .
C6 C11 1.421(9) .
C7 C8 1.363(11) .
C7 H7A 0.9300 .
C8 C9 1.387(12) .
C8 H8A 0.9300 .
C9 C10 1.360(11) .
C9 H9A 0.9300 .
C10 C11 1.418(10) .
C10 H10A 0.9300 .
C13 C14 1.500(9) .
C14 C15 1.357(11) .
C14 C23 1.419(10) .
C15 C16 1.409(11) .
C15 H15A 0.9300 .
C16 C17 1.355(14) .
C16 H16A 0.9300 .
C17 C18 1.418(14) .
C17 C24 1.507(15) .
C18 C23 1.414(11) .
C18 C19 1.428(14) .
C19 C20 1.340(18) .
C19 H19A 0.9300 .
C20 C21 1.382(18) .
C20 H20A 0.9300 .
C21 C22 1.358(13) .
C21 H21A 0.9300 .
C22 C23 1.418(11) .
C22 H22A 0.9300 .
N1 C25 1.311(15) .
N1 C29 1.315(15) .
N1 H1A 0.9000 .
N2 C32 1.312(19) .
N2 H2A 0.9001 .
C25 C26 1.383(17) .
C25 H25A 0.9300 .
C26 C27 1.385(15) .
C26 H26A 0.9300 .
C27 C30 1.33(4) .
C27 C28 1.385(16) .
C28 C29 1.387(17) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.39(6) .
C31 C32 1.367(13) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
N3 C37 1.313(16) .
N3 C33 1.317(16) .
N3 H3B 0.9001 .
N4 C40 1.309(17) .
N4 H4B 0.9000 .
C33 C34 1.391(18) .
C33 H33A 0.9300 .
C34 C35 1.384(16) .
C34 H34A 0.9300 .
C35 C38 1.33(4) .
C35 C36 1.34(3) .
C36 C37 1.388(18) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.38(2) .
C39 C40 1.382(13) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
