#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:06:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045629.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_7045629
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         'C36 H18 O16 U2, C6 H6 N'
_chemical_formula_sum            'C48 H30 N2 O16 U2'
_chemical_formula_weight         1366.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                97.86(3)
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                98.90(3)
_cell_formula_units_Z            2
_cell_length_a                   10.014(2)
_cell_length_b                   15.315(3)
_cell_length_c                   16.677(3)
_cell_measurement_reflns_used    23965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      3.08
_cell_volume                     2472.5(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23965
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    6.611
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.883
_refine_diff_density_min         -3.110
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11127
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8796
_reflns_number_total             11321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04909a2.cif
_cod_data_source_block           shx97_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7045626--7045631.cif.'
_cod_database_code               7045629
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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
U2 U 0.49311(2) 0.85595(2) 0.10629(2) 0.02771(8) Uani 1 1 d . . . . .
U1 U 0.25118(2) 0.43033(2) -0.51040(2) 0.02500(8) Uani 1 1 d . . . . .
O1 O 0.3009(5) 0.7393(3) 0.1257(3) 0.0493(13) Uani 1 1 d . . . . .
O2 O 0.3829(5) 0.8470(4) 0.2286(3) 0.0514(14) Uani 1 1 d . . . . .
O3 O -0.1507(5) 0.5537(3) 0.3834(3) 0.0412(11) Uani 1 1 d . . . . .
O4 O -0.0474(5) 0.6627(3) 0.4805(3) 0.0430(12) Uani 1 1 d . . . . .
O5 O 0.5874(6) 0.8418(4) -0.0265(3) 0.0604(16) Uani 1 1 d . . . . .
O6 O 0.4396(5) 0.7293(4) -0.0074(3) 0.0625(16) Uani 1 1 d . . . . .
O7 O 0.5887(4) 0.5413(3) -0.4022(2) 0.0369(10) Uani 1 1 d . . . . .
O8 O 0.3757(4) 0.5654(3) -0.4260(2) 0.0352(10) Uani 1 1 d . . . . .
O9 O 0.5738(5) 0.9870(3) 0.2160(3) 0.0459(13) Uani 1 1 d . . . . .
O10 O 0.6757(5) 0.9812(4) 0.1076(3) 0.0579(15) Uani 1 1 d . . . . .
O11 O 1.2522(7) 1.1938(5) 0.4002(5) 0.109(3) Uani 1 1 d . . . . .
O12 O 1.1747(5) 1.3186(3) 0.3786(3) 0.0421(12) Uani 1 1 d . . . . .
O13 O 0.6166(6) 0.8011(4) 0.1503(3) 0.0573(15) Uani 1 1 d . . . . .
O14 O 0.3689(5) 0.9102(4) 0.0632(3) 0.0510(14) Uani 1 1 d . . . . .
O15 O 0.1507(4) 0.4976(3) -0.5582(3) 0.0355(11) Uani 1 1 d . . . . .
O16 O 0.3559(5) 0.3677(3) -0.4603(3) 0.0393(11) Uani 1 1 d . . . . .
C1 C 0.2986(7) 0.7757(5) 0.1982(4) 0.0408(16) Uani 1 1 d . . . . .
C2 C 0.2003(6) 0.7382(5) 0.2477(4) 0.0328(14) Uani 1 1 d . . . . .
C3 C 0.2466(7) 0.7359(5) 0.3289(4) 0.0476(19) Uani 1 1 d . U . . .
H3A H 0.337516 0.759498 0.350521 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1586(7) 0.6984(6) 0.3802(4) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.192003 0.697661 0.434765 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0245(6) 0.6633(5) 0.3493(4) 0.0361(15) Uani 1 1 d . . . . .
C6 C -0.0625(7) 0.6237(5) 0.4070(4) 0.0386(16) Uani 1 1 d . . . . .
C7 C -0.1709(6) 0.6334(5) 0.2337(4) 0.0394(15) Uani 1 1 d . . . . .
H7A H -0.230491 0.608381 0.266005 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2174(7) 0.6408(6) 0.1555(4) 0.0508(19) Uani 1 1 d . . . . .
H8A H -0.309004 0.619366 0.134026 0.061 Uiso 1 1 calc R U . . .
C9 C -0.1307(8) 0.6800(6) 0.1063(4) 0.053(2) Uani 1 1 d . . . . .
H9A H -0.165834 0.686035 0.053230 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0048(7) 0.7095(5) 0.1350(4) 0.0437(17) Uani 1 1 d . . . . .
H10A H 0.061688 0.733689 0.100746 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0595(7) 0.7039(4) 0.2154(4) 0.0358(14) Uani 1 1 d . . . . .
C12 C -0.0294(6) 0.6644(4) 0.2664(3) 0.0302(13) Uani 1 1 d . . . . .
C13 C 0.5166(7) 0.7653(5) -0.0508(4) 0.0454(17) Uani 1 1 d . . . . .
C14 C 0.5246(6) 0.7157(5) -0.1353(4) 0.0409(17) Uani 1 1 d . . . . .
C15 C 0.4989(7) 0.7587(5) -0.2019(4) 0.0430(16) Uani 1 1 d . . . . .
H15A H 0.489672 0.818654 -0.194097 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4870(6) 0.7111(5) -0.2816(4) 0.0396(16) Uani 1 1 d . . . . .
H16A H 0.468292 0.739465 -0.326619 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5028(5) 0.6235(4) -0.2933(3) 0.0261(12) Uani 1 1 d . . . . .
C18 C 0.4887(6) 0.5738(4) -0.3811(3) 0.0298(13) Uani 1 1 d . . . . .
C19 C 0.5448(6) 0.4855(5) -0.2370(4) 0.0414(16) Uani 1 1 d . . . . .
H19A H 0.535334 0.453800 -0.289699 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5704(8) 0.4432(6) -0.1728(5) 0.057(2) Uani 1 1 d . . . . .
H20A H 0.577722 0.382908 -0.181291 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5861(7) 0.4903(6) -0.0923(5) 0.058(2) Uani 1 1 d . . . . .
H21A H 0.606625 0.461732 -0.047644 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5711(7) 0.5779(6) -0.0801(4) 0.052(2) Uani 1 1 d . . . . .
H22A H 0.581031 0.607852 -0.026667 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5410(6) 0.6254(5) -0.1459(3) 0.0366(15) Uani 1 1 d . . . . .
C24 C 0.5317(5) 0.5771(4) -0.2269(3) 0.0291(13) Uani 1 1 d . . . . .
C25 C 0.6725(6) 1.0159(5) 0.1807(4) 0.0385(15) Uani 1 1 d . . . . .
C26 C 0.7928(6) 1.0821(4) 0.2278(4) 0.0338(14) Uani 1 1 d . . . . .
C27 C 0.8226(7) 1.0809(5) 0.3097(4) 0.0461(18) Uani 1 1 d . . . . .
H27A H 0.760533 1.047788 0.335640 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9471(8) 1.1296(5) 0.3555(4) 0.0506(19) Uani 1 1 d . . . . .
H28A H 0.967906 1.126211 0.410928 0.061 Uiso 1 1 calc R U . . .
C29 C 1.0364(6) 1.1811(4) 0.3195(4) 0.0347(14) Uani 1 1 d . . . . .
C30 C 1.1642(7) 1.2343(5) 0.3692(4) 0.0460(18) Uani 1 1 d . . . . .
C31 C 1.0971(7) 1.2394(5) 0.1958(4) 0.0407(16) Uani 1 1 d . . . . .
H31A H 1.180433 1.269867 0.225258 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0639(7) 1.2460(5) 0.1139(4) 0.0477(17) Uani 1 1 d . . . . .
H32A H 1.125356 1.279964 0.088126 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9401(8) 1.2023(5) 0.0709(4) 0.053(2) Uani 1 1 d . . . . .
H33A H 0.917326 1.208716 0.016401 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8510(8) 1.1504(5) 0.1053(4) 0.0471(18) Uani 1 1 d . . . . .
H34A H 0.768112 1.121495 0.074162 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8805(6) 1.1385(4) 0.1885(4) 0.0340(14) Uani 1 1 d . . . . .
C36 C 1.0068(6) 1.1876(4) 0.2343(3) 0.0276(12) Uani 1 1 d . . . . .
C38 C 1.0656(7) 0.4841(5) 0.1593(4) 0.0459(17) Uani 1 1 d . . . . .
H38A H 1.145378 0.517405 0.148674 0.055 Uiso 1 1 calc R U . . .
C39 C 0.9552(7) 0.4548(5) 0.0978(4) 0.0406(16) Uani 1 1 d . . . . .
C40 C 0.8402(7) 0.4033(5) 0.1158(5) 0.0511(19) Uani 1 1 d . . . . .
H40A H 0.764905 0.382021 0.075022 0.061 Uiso 1 1 calc R U . . .
C41 C 0.8365(8) 0.3835(6) 0.1925(5) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.758748 0.348822 0.204138 0.067 Uiso 1 1 calc R U . . .
C42 C 0.9537(7) 0.4718(5) 0.0135(5) 0.0512(19) Uani 1 1 d . . . . .
H42A H 0.880749 0.440112 -0.025145 0.061 Uiso 1 1 calc R U . . .
N1 N 0.9443(7) 0.4137(4) 0.2512(3) 0.0509(16) Uani 1 1 d . . . . .
H1A H 0.940462 0.400342 0.299361 0.061 Uiso 1 1 calc R U . . .
C37 C 1.0572(8) 0.4637(5) 0.2377(4) 0.0471(18) Uani 1 1 d . . . . .
H37A H 1.129987 0.484826 0.280068 0.056 Uiso 1 1 calc R U . . .
N2 N 0.866(2) 1.0194(16) -0.2094(13) 0.108(5) Uani 0.5 1 d D U P A -1
H2A H 0.830031 1.019662 -0.259140 0.130 Uiso 0.5 1 calc R U P A -1
C43 C 0.9946(17) 1.0633(13) -0.1718(13) 0.077(4) Uani 0.5 1 d D U P A -1
H43A H 1.044114 1.095705 -0.204792 0.093 Uiso 0.5 1 calc R U P A -1
C44 C 1.0604(19) 1.0669(15) -0.0946(13) 0.092(4) Uani 0.5 1 d D U P A -1
H44A H 1.144964 1.103973 -0.077468 0.111 Uiso 0.5 1 calc R U P A -1
C45 C 1.002(2) 1.0150(15) -0.0400(12) 0.091(4) Uani 0.5 1 d D U P A -1
C46 C 0.8697(19) 0.9783(16) -0.0770(14) 0.094(4) Uani 0.5 1 d D U P A -1
H46A H 0.816020 0.951120 -0.042782 0.112 Uiso 0.5 1 calc R U P A -1
C47 C 0.8049(19) 0.9747(14) -0.1528(13) 0.086(4) Uani 0.5 1 d D U P A -1
H47A H 0.716918 0.941680 -0.168169 0.103 Uiso 0.5 1 calc R U P A -1
C48 C 1.083(2) 1.0180(17) 0.0399(12) 0.086(4) Uani 0.5 1 d D U P A -1
H48A H 1.172361 1.049332 0.052497 0.103 Uiso 0.5 1 calc R U P A -1
C49 C 1.027(2) 0.9751(16) 0.0941(13) 0.093(4) Uani 0.5 1 d D U P A -1
H49A H 0.938392 0.942432 0.080012 0.111 Uiso 0.5 1 calc R U P A -1
C50 C 1.104(2) 0.9787(19) 0.1779(15) 0.093(4) Uani 0.5 1 d D U P A -1
C51 C 1.2357(18) 1.0270(14) 0.2075(14) 0.086(4) Uani 0.5 1 d D U P A -1
H51A H 1.285823 1.061280 0.176043 0.104 Uiso 0.5 1 calc R U P A -1
C52 C 1.286(2) 1.0198(14) 0.2878(13) 0.096(4) Uani 0.5 1 d D U P A -1
H52A H 1.378326 1.042498 0.304885 0.115 Uiso 0.5 1 calc R U P A -1
N3 N 1.2181(17) 0.9842(12) 0.3450(11) 0.095(4) Uani 0.5 1 d D U P A -1
H3B H 1.247854 0.991225 0.396619 0.113 Uiso 0.5 1 calc R U P A -1
C53 C 1.0949(19) 0.9355(14) 0.3061(14) 0.105(5) Uani 0.5 1 d D U P A -1
H53A H 1.045624 0.896765 0.334346 0.126 Uiso 0.5 1 calc R U P A -1
C54 C 1.041(2) 0.9410(15) 0.2283(14) 0.089(4) Uani 0.5 1 d D U P A -1
H54A H 0.950050 0.914678 0.210449 0.107 Uiso 0.5 1 calc R U P A -1
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
O14 U2 O13 179.4(2) . .
O14 U2 O10 92.7(2) . .
O13 U2 O10 87.7(2) . .
O14 U2 O2 91.5(2) . .
O13 U2 O2 87.9(2) . .
O10 U2 O2 118.97(16) . .
O14 U2 O6 93.0(2) . .
O13 U2 O6 87.2(2) . .
O10 U2 O6 120.92(16) . .
O2 U2 O6 119.58(17) . .
O14 U2 O9 90.1(2) . .
O13 U2 O9 89.9(2) . .
O10 U2 O9 52.91(15) . .
O2 U2 O9 66.24(16) . .
O6 U2 O9 173.31(15) . .
O14 U2 O1 86.9(2) . .
O13 U2 O1 92.7(2) . .
O10 U2 O1 171.24(15) . .
O2 U2 O1 52.32(15) . .
O6 U2 O1 67.83(16) . .
O9 U2 O1 118.33(15) . .
O14 U2 O5 89.6(2) . .
O13 U2 O5 91.0(2) . .
O10 U2 O5 69.39(16) . .
O2 U2 O5 171.49(17) . .
O6 U2 O5 51.92(17) . .
O9 U2 O5 122.21(16) . .
O1 U2 O5 119.34(15) . .
O14 U2 C25 94.4(2) . .
O13 U2 C25 85.8(3) . .
O10 U2 C25 26.55(16) . .
O2 U2 C25 92.43(17) . .
O6 U2 C25 146.91(17) . .
O9 U2 C25 26.65(15) . .
O1 U2 C25 144.75(16) . .
O5 U2 C25 95.90(17) . .
O14 U2 C13 91.2(2) . .
O13 U2 C13 89.2(2) . .
O10 U2 C13 95.35(18) . .
O2 U2 C13 145.39(19) . .
O6 U2 C13 25.80(18) . .
O9 U2 C13 148.25(18) . .
O1 U2 C13 93.41(18) . .
O5 U2 C13 26.12(18) . .
C25 U2 C13 121.73(19) . .
O14 U2 C1 89.0(2) . .
O13 U2 C1 90.4(2) . .
O10 U2 C1 145.14(18) . .
O2 U2 C1 26.17(17) . .
O6 U2 C1 93.71(19) . .
O9 U2 C1 92.30(18) . .
O1 U2 C1 26.15(17) . .
O5 U2 C1 145.47(18) . .
C25 U2 C1 118.60(19) . .
C13 U2 C1 119.4(2) . .
O16 U1 O15 177.42(19) . .
O16 U1 O12 93.6(2) . 1_444
O15 U1 O12 88.7(2) . 1_444
O16 U1 O7 90.1(2) . 2_664
O15 U1 O7 89.49(18) . 2_664
O12 U1 O7 76.92(16) 1_444 2_664
O16 U1 O8 90.47(18) . .
O15 U1 O8 86.96(19) . .
O12 U1 O8 161.13(16) 1_444 .
O7 U1 O8 84.68(15) 2_664 .
O16 U1 O4 90.6(2) . 2_565
O15 U1 O4 91.08(19) . 2_565
O12 U1 O4 72.71(16) 1_444 2_565
O7 U1 O4 149.60(15) 2_664 2_565
O8 U1 O4 125.70(15) . 2_565
O16 U1 O3 85.2(2) . 2_565
O15 U1 O3 94.29(18) . 2_565
O12 U1 O3 125.42(16) 1_444 2_565
O7 U1 O3 157.36(15) 2_664 2_565
O8 U1 O3 73.26(15) . 2_565
O4 U1 O3 52.77(15) 2_565 2_565
O16 U1 C6 85.4(2) . 2_565
O15 U1 C6 95.3(2) . 2_565
O12 U1 C6 99.04(18) 1_444 2_565
O7 U1 C6 173.70(18) 2_664 2_565
O8 U1 C6 99.65(17) . 2_565
O4 U1 C6 26.56(16) 2_565 2_565
O3 U1 C6 26.39(17) 2_565 2_565
C1 O1 U2 93.2(4) . .
C1 O2 U2 95.4(4) . .
C6 O3 U1 93.2(4) . 2_565
C6 O4 U1 93.5(4) . 2_565
C13 O5 U2 92.0(4) . .
C13 O6 U2 94.9(4) . .
C18 O7 U1 137.1(4) . 2_664
C18 O8 U1 126.2(4) . .
C25 O9 U2 92.3(3) . .
C25 O10 U2 94.4(4) . .
C30 O12 U1 133.2(4) . 1_666
O1 C1 O2 119.1(7) . .
O1 C1 C2 121.7(6) . .
O2 C1 C2 119.2(6) . .
O1 C1 U2 60.7(4) . .
O2 C1 U2 58.5(4) . .
C2 C1 U2 177.6(5) . .
C3 C2 C11 118.9(6) . .
C3 C2 C1 118.1(6) . .
C11 C2 C1 122.9(6) . .
C2 C3 C4 121.4(7) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 120.1(7) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C12 121.1(6) . .
C4 C5 C6 117.1(6) . .
C12 C5 C6 121.8(6) . .
O3 C6 O4 119.6(6) . .
O3 C6 C5 121.4(6) . .
O4 C6 C5 119.0(6) . .
O3 C6 U1 60.4(4) . 2_565
O4 C6 U1 59.9(4) . 2_565
C5 C6 U1 171.0(5) . 2_565
C8 C7 C12 119.7(6) . .
C8 C7 H7A 120.2 . .
C12 C7 H7A 120.2 . .
C7 C8 C9 121.3(7) . .
C7 C8 H8A 119.4 . .
C9 C8 H8A 119.4 . .
C10 C9 C8 120.8(6) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 120.8(6) . .
C9 C10 H10A 119.6 . .
C11 C10 H10A 119.6 . .
C10 C11 C12 118.6(6) . .
C10 C11 C2 121.4(6) . .
C12 C11 C2 119.9(6) . .
C5 C12 C11 118.5(6) . .
C5 C12 C7 122.5(6) . .
C11 C12 C7 118.9(5) . .
O6 C13 O5 121.2(6) . .
O6 C13 C14 119.3(6) . .
O5 C13 C14 119.5(6) . .
O6 C13 U2 59.3(3) . .
O5 C13 U2 61.9(4) . .
C14 C13 U2 178.2(5) . .
C15 C14 C23 121.0(6) . .
C15 C14 C13 117.8(7) . .
C23 C14 C13 120.8(6) . .
C14 C15 C16 119.5(7) . .
C14 C15 H15A 120.3 . .
C16 C15 H15A 120.3 . .
C17 C16 C15 120.4(6) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C16 C17 C24 122.1(5) . .
C16 C17 C18 118.9(5) . .
C24 C17 C18 119.0(5) . .
O8 C18 O7 124.3(5) . .
O8 C18 C17 117.4(5) . .
O7 C18 C17 118.2(5) . .
C20 C19 C24 122.0(7) . .
C20 C19 H19A 119.0 . .
C24 C19 H19A 119.0 . .
C19 C20 C21 119.8(8) . .
C19 C20 H20A 120.1 . .
C21 C20 H20A 120.1 . .
C22 C21 C20 119.9(7) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C21 C22 C23 122.6(7) . .
C21 C22 H22A 118.7 . .
C23 C22 H22A 118.7 . .
C14 C23 C22 123.9(6) . .
C14 C23 C24 119.7(6) . .
C22 C23 C24 116.4(7) . .
C17 C24 C19 123.5(5) . .
C17 C24 C23 117.2(6) . .
C19 C24 C23 119.3(6) . .
O9 C25 O10 119.1(6) . .
O9 C25 C26 120.5(5) . .
O10 C25 C26 119.9(6) . .
O9 C25 U2 61.1(3) . .
O10 C25 U2 59.1(3) . .
C26 C25 U2 163.5(5) . .
C27 C26 C35 120.4(5) . .
C27 C26 C25 117.3(6) . .
C35 C26 C25 122.0(5) . .
C26 C27 C28 120.6(6) . .
C26 C27 H27A 119.7 . .
C28 C27 H27A 119.7 . .
C29 C28 C27 120.6(6) . .
C29 C28 H28A 119.7 . .
C27 C28 H28A 119.7 . .
C28 C29 C36 120.8(5) . .
C28 C29 C30 119.8(6) . .
C36 C29 C30 119.3(6) . .
O11 C30 O12 124.5(6) . .
O11 C30 C29 118.8(7) . .
O12 C30 C29 116.7(6) . .
C32 C31 C36 120.5(6) . .
C32 C31 H31A 119.8 . .
C36 C31 H31A 119.8 . .
C33 C32 C31 119.7(7) . .
C33 C32 H32A 120.2 . .
C31 C32 H32A 120.2 . .
C34 C33 C32 121.7(6) . .
C34 C33 H33A 119.1 . .
C32 C33 H33A 119.1 . .
C33 C34 C35 121.4(6) . .
C33 C34 H34A 119.3 . .
C35 C34 H34A 119.3 . .
C34 C35 C26 124.2(5) . .
C34 C35 C36 116.7(6) . .
C26 C35 C36 119.1(5) . .
C31 C36 C35 119.9(5) . .
C31 C36 C29 121.9(5) . .
C35 C36 C29 118.2(6) . .
C39 C38 C37 119.6(7) . .
C39 C38 H38A 120.2 . .
C37 C38 H38A 120.2 . .
C38 C39 C40 118.2(7) . .
C38 C39 C42 124.1(7) . .
C40 C39 C42 117.7(6) . .
C41 C40 C39 120.5(7) . .
C41 C40 H40A 119.8 . .
C39 C40 H40A 119.8 . .
N1 C41 C40 120.0(7) . .
N1 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C42 C42 C39 126.5(9) 2_765 .
C42 C42 H42A 116.7 2_765 .
C39 C42 H42A 116.7 . .
C37 N1 C41 122.2(6) . .
C37 N1 H1A 118.9 . .
C41 N1 H1A 118.9 . .
N1 C37 C38 119.4(6) . .
N1 C37 H37A 120.3 . .
C38 C37 H37A 120.3 . .
C43 N2 C47 108.0(17) . .
C43 N2 H2A 126.0 . .
C47 N2 H2A 126.0 . .
C44 C43 N2 130.5(17) . .
C44 C43 H43A 114.7 . .
N2 C43 H43A 114.7 . .
C43 C44 C45 120.8(16) . .
C43 C44 H44A 119.6 . .
C45 C44 H44A 119.6 . .
C46 C45 C44 106.6(16) . .
C46 C45 C48 136(2) . .
C44 C45 C48 117.5(19) . .
C47 C46 C45 131.9(19) . .
C47 C46 H46A 114.1 . .
C45 C46 H46A 114.1 . .
C46 C47 N2 121.4(17) . .
C46 C47 H47A 119.3 . .
N2 C47 H47A 119.3 . .
C49 C48 C45 118(2) . .
C49 C48 H48A 120.8 . .
C45 C48 H48A 120.8 . .
C48 C49 C50 120(2) . .
C48 C49 H49A 119.8 . .
C50 C49 H49A 119.8 . .
C54 C50 C51 117(2) . .
C54 C50 C49 117(2) . .
C51 C50 C49 126(2) . .
C52 C51 C50 114.7(19) . .
C52 C51 H51A 122.7 . .
C50 C51 H51A 122.7 . .
N3 C52 C51 129.1(17) . .
N3 C52 H52A 115.4 . .
C51 C52 H52A 115.4 . .
C52 N3 C53 108.3(16) . .
C52 N3 H3B 125.8 . .
C53 N3 H3B 125.8 . .
C54 C53 N3 123.2(18) . .
C54 C53 H53A 118.4 . .
N3 C53 H53A 118.4 . .
C50 C54 C53 125.6(19) . .
C50 C54 H54A 117.2 . .
C53 C54 H54A 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U2 O14 1.733(5) .
U2 O13 1.739(5) .
U2 O10 2.432(5) .
U2 O2 2.453(5) .
U2 O6 2.459(5) .
U2 O9 2.476(4) .
U2 O1 2.502(5) .
U2 O5 2.515(5) .
U2 C25 2.827(6) .
U2 C13 2.849(6) .
U2 C1 2.866(7) .
U1 O16 1.737(5) .
U1 O15 1.745(5) .
U1 O12 2.301(4) 1_444
U1 O7 2.337(4) 2_664
U1 O8 2.399(4) .
U1 O4 2.451(5) 2_565
U1 O3 2.461(5) 2_565
U1 C6 2.827(7) 2_565
O1 C1 1.265(8) .
O2 C1 1.270(8) .
O3 C6 1.258(8) .
O4 C6 1.267(8) .
O5 C13 1.255(8) .
O6 C13 1.245(8) .
O7 C18 1.254(7) .
O8 C18 1.251(6) .
O9 C25 1.269(7) .
O10 C25 1.267(7) .
O11 C30 1.250(9) .
O12 C30 1.267(9) .
C1 C2 1.466(9) .
C2 C3 1.379(9) .
C2 C11 1.431(9) .
C3 C4 1.419(10) .
C3 H3A 0.9300 .
C4 C5 1.370(9) .
C4 H4A 0.9300 .
C5 C12 1.420(8) .
C5 C6 1.506(9) .
C7 C8 1.352(9) .
C7 C12 1.431(8) .
C7 H7A 0.9300 .
C8 C9 1.396(10) .
C8 H8A 0.9300 .
C9 C10 1.362(10) .
C9 H9A 0.9300 .
C10 C11 1.400(9) .
C10 H10A 0.9300 .
C11 C12 1.433(8) .
C13 C14 1.524(8) .
C14 C15 1.382(9) .
C14 C23 1.409(10) .
C15 C16 1.407(9) .
C15 H15A 0.9300 .
C16 C17 1.366(9) .
C16 H16A 0.9300 .
C17 C24 1.418(8) .
C17 C18 1.533(7) .
C19 C20 1.342(10) .
C19 C24 1.418(9) .
C19 H19A 0.9300 .
C20 C21 1.412(11) .
C20 H20A 0.9300 .
C21 C22 1.364(11) .
C21 H21A 0.9300 .
C22 C23 1.422(9) .
C22 H22A 0.9300 .
C23 C24 1.432(8) .
C25 C26 1.500(8) .
C26 C27 1.362(8) .
C26 C35 1.421(9) .
C27 C28 1.415(9) .
C27 H27A 0.9300 .
C28 C29 1.355(9) .
C28 H28A 0.9300 .
C29 C36 1.433(8) .
C29 C30 1.484(8) .
C31 C32 1.384(9) .
C31 C36 1.389(9) .
C31 H31A 0.9300 .
C32 C33 1.370(10) .
C32 H32A 0.9300 .
C33 C34 1.341(10) .
C33 H33A 0.9300 .
C34 C35 1.421(8) .
C34 H34A 0.9300 .
C35 C36 1.429(8) .
C38 C39 1.379(9) .
C38 C37 1.395(9) .
C38 H38A 0.9300 .
C39 C40 1.383(10) .
C39 C42 1.463(10) .
C40 C41 1.359(10) .
C40 H40A 0.9300 .
C41 N1 1.335(9) .
C41 H41A 0.9300 .
C42 C42 1.333(15) 2_765
C42 H42A 0.9300 .
N1 C37 1.327(9) .
N1 H1A 0.8600 .
C37 H37A 0.9300 .
N2 C43 1.381(17) .
N2 C47 1.390(17) .
N2 H2A 0.8600 .
C43 C44 1.357(16) .
C43 H43A 0.9300 .
C44 C45 1.415(17) .
C44 H44A 0.9300 .
C45 C46 1.383(17) .
C45 C48 1.457(16) .
C46 C47 1.332(17) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 C49 1.321(17) .
C48 H48A 0.9300 .
C49 C50 1.497(17) .
C49 H49A 0.9300 .
C50 C54 1.27(3) .
C50 C51 1.396(17) .
C51 C52 1.392(17) .
C51 H51A 0.9300 .
C52 N3 1.365(16) .
C52 H52A 0.9300 .
N3 C53 1.368(16) .
N3 H3B 0.8600 .
C53 C54 1.356(17) .
C53 H53A 0.9300 .
C54 H54A 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 0.000 0.500 362 104 ' '
