#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:06:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045630.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_7045630
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, C13 H16 N2'
_chemical_formula_sum            'C49 H34 N2 O16 U2'
_chemical_formula_weight         1382.84
_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   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                90
_cell_angle_beta                 93.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.017(3)
_cell_length_b                   22.500(5)
_cell_length_c                   13.661(3)
_cell_measurement_reflns_used    67177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.348
_cell_measurement_theta_min      3.0
_cell_volume                     5221.9(19)
_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 0.997
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67177
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    6.262
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+4.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7808
_reflns_number_total             9540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04909a2.cif
_cod_data_source_block           shx97_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7045626--7045631.cif.'
_cod_original_cell_volume        5222.1(18)
_cod_database_code               7045630
_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+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
U1 U -0.49738(2) 0.10948(2) -0.04896(2) 0.03137(9) Uani 1 1 d . .
O1 O -0.4027(3) 0.04153(19) 0.0136(4) 0.0460(13) Uani 1 1 d . .
O2 O -0.4419(2) -0.02583(18) 0.1194(4) 0.0409(12) Uani 1 1 d . .
C1 C -0.3054(4) 0.0004(2) 0.1217(6) 0.0356(17) Uani 1 1 d . .
C2 C -0.2488(4) 0.0022(3) 0.0534(6) 0.0476(19) Uani 1 1 d . .
H2A H -0.264187 0.006241 -0.012675 0.057 Uiso 1 1 calc R U
C3 C -0.1669(4) -0.0021(3) 0.0823(6) 0.0474(19) Uani 1 1 d . .
H3A H -0.129422 -0.001164 0.035316 0.057 Uiso 1 1 calc R U
C4 C -0.1444(4) -0.0075(2) 0.1777(6) 0.0399(18) Uani 1 1 d . .
C5 C -0.1787(6) -0.0150(4) 0.3535(8) 0.078(3) Uani 1 1 d . .
H5A H -0.125570 -0.018055 0.373049 0.093 Uiso 1 1 calc R U
C6 C -0.2323(7) -0.0156(6) 0.4220(9) 0.106(4) Uani 1 1 d . .
H6A H -0.216328 -0.018604 0.488065 0.127 Uiso 1 1 calc R U
C7 C -0.3127(7) -0.0118(6) 0.3929(8) 0.111(5) Uani 1 1 d . .
H7A H -0.349797 -0.012532 0.440249 0.133 Uiso 1 1 calc R U
C8 C -0.3369(5) -0.0070(4) 0.2982(7) 0.070(3) Uani 1 1 d . .
H8A H -0.390490 -0.003732 0.281570 0.084 Uiso 1 1 calc R U
C9 C -0.2835(4) -0.0067(3) 0.2230(6) 0.0423(18) Uani 1 1 d . .
C10 C -0.2009(4) -0.0099(3) 0.2518(6) 0.0453(19) Uani 1 1 d . .
C11 C -0.3886(4) 0.0056(2) 0.0827(5) 0.0352(16) Uani 1 1 d . .
C12 C -0.0586(4) -0.0083(3) 0.2088(6) 0.048(2) Uani 1 1 d . .
O3 O -0.0227(3) 0.0392(2) 0.2235(5) 0.071(2) Uani 1 1 d . .
O4 O -0.0220(3) -0.0566(2) 0.2180(5) 0.0666(19) Uani 1 1 d . .
O5 O -0.4383(3) 0.1178(2) -0.1496(4) 0.0503(13) Uani 1 1 d . .
O6 O -0.5575(3) 0.1001(2) 0.0479(4) 0.0472(13) Uani 1 1 d . .
O7 O -0.5438(3) 0.21297(19) -0.0634(4) 0.0545(15) Uani 1 1 d . .
O8 O -0.6094(3) 0.1486(2) -0.1531(4) 0.0518(14) Uani 1 1 d . .
C13 C -0.7669(4) 0.3446(3) -0.1711(5) 0.0355(16) Uani 1 1 d . .
C14 C -0.6884(4) 0.3530(3) -0.1436(6) 0.048(2) Uani 1 1 d . .
H14A H -0.669751 0.391513 -0.133283 0.058 Uiso 1 1 calc R U
C15 C -0.6364(4) 0.3058(3) -0.1310(6) 0.050(2) Uani 1 1 d . .
H15A H -0.583373 0.313043 -0.115208 0.060 Uiso 1 1 calc R U
C16 C -0.6633(4) 0.2476(3) -0.1418(5) 0.0375(16) Uani 1 1 d . .
C17 C -0.7736(4) 0.1780(3) -0.1860(6) 0.0415(18) Uani 1 1 d . .
H17A H -0.739882 0.145642 -0.178352 0.050 Uiso 1 1 calc R U
C18 C -0.8507(4) 0.1685(3) -0.2109(6) 0.050(2) Uani 1 1 d . .
H18A H -0.869012 0.129940 -0.221460 0.059 Uiso 1 1 calc R U
C19 C -0.9036(4) 0.2168(3) -0.2210(6) 0.0463(19) Uani 1 1 d . .
H19A H -0.956612 0.209793 -0.237268 0.056 Uiso 1 1 calc R U
C20 C -0.8776(4) 0.2733(3) -0.2071(5) 0.0384(16) Uani 1 1 d . .
H20A H -0.913208 0.304613 -0.213425 0.046 Uiso 1 1 calc R U
C21 C -0.7972(4) 0.2856(3) -0.1830(5) 0.0360(15) Uani 1 1 d . .
C22 C -0.7431(4) 0.2361(2) -0.1714(5) 0.0332(15) Uani 1 1 d . .
C23 C -0.8160(4) 0.3998(3) -0.1865(6) 0.0409(18) Uani 1 1 d . .
C24 C -0.6031(4) 0.2000(3) -0.1191(6) 0.0406(17) Uani 1 1 d . .
O9 O -0.8880(3) 0.39931(19) -0.2136(5) 0.0603(18) Uani 1 1 d . .
O10 O -0.7816(3) 0.44924(18) -0.1732(4) 0.0515(15) Uani 1 1 d . .
O11 O -0.8851(3) 0.61800(19) -0.2215(5) 0.0597(18) Uani 1 1 d . .
O12 O -0.7796(3) 0.56730(19) -0.1802(5) 0.0606(17) Uani 1 1 d . .
C25 C -0.7629(4) 0.6720(3) -0.1828(6) 0.0390(17) Uani 1 1 d . .
C26 C -0.6852(4) 0.6632(3) -0.1538(7) 0.052(2) Uani 1 1 d . .
H26A H -0.667183 0.624576 -0.142813 0.063 Uiso 1 1 calc R U
C27 C -0.6328(4) 0.7102(3) -0.1405(6) 0.054(2) Uani 1 1 d . .
H27A H -0.580199 0.702793 -0.122194 0.065 Uiso 1 1 calc R U
C28 C -0.6587(4) 0.7682(3) -0.1545(5) 0.0423(17) Uani 1 1 d . .
C29 C -0.7646(5) 0.8381(3) -0.2034(6) 0.054(2) Uani 1 1 d . .
H29A H -0.729020 0.869385 -0.196127 0.065 Uiso 1 1 calc R U
C30 C -0.8414(5) 0.8499(3) -0.2305(7) 0.058(2) Uani 1 1 d . .
H30A H -0.858020 0.888880 -0.240655 0.070 Uiso 1 1 calc R U
C31 C -0.8955(4) 0.8025(3) -0.2431(6) 0.054(2) Uani 1 1 d . .
H31A H -0.947743 0.810359 -0.262346 0.065 Uiso 1 1 calc R U
C32 C -0.8715(4) 0.7449(3) -0.2273(6) 0.0418(18) Uani 1 1 d . .
H32A H -0.908027 0.714324 -0.235235 0.050 Uiso 1 1 calc R U
C33 C -0.7918(4) 0.7310(3) -0.1988(5) 0.0339(15) Uani 1 1 d . .
C34 C -0.7380(4) 0.7793(3) -0.1860(5) 0.0388(16) Uani 1 1 d . .
C35 C -0.8124(4) 0.6174(3) -0.1951(6) 0.0449(19) Uani 1 1 d . .
C36 C -0.6019(5) 0.8182(3) -0.1342(7) 0.053(2) Uani 1 1 d . .
O13 O -0.5887(3) 0.83066(19) -0.0457(4) 0.0458(13) Uani 1 1 d . .
O14 O -0.5708(5) 0.8427(4) -0.2018(6) 0.126(4) Uani 1 1 d . .
O15 O -0.9262(3) 0.5107(2) -0.1045(4) 0.0522(13) Uani 1 1 d . .
O16 O -0.8684(3) 0.5069(2) -0.3448(4) 0.0532(14) Uani 1 1 d . .
U2 U -0.89694(2) 0.50893(2) -0.22483(2) 0.03296(9) Uani 1 1 d . .
N1 N -0.3095(5) 0.7418(5) -0.0982(7) 0.092(3) Uani 1 1 d . .
H1A H -0.352132 0.721865 -0.109649 0.110 Uiso 1 1 calc R U
N2 N 0.2656(4) 0.7630(5) 0.0705(6) 0.083(3) Uani 1 1 d . .
H2B H 0.310592 0.746529 0.083191 0.100 Uiso 1 1 calc R U
C37 C -0.3120(6) 0.8024(7) -0.1008(8) 0.097(4) Uani 1 1 d . .
H37A H -0.359813 0.821234 -0.116189 0.117 Uiso 1 1 calc R U
C38 C -0.2463(6) 0.8363(6) -0.0813(8) 0.090(3) Uani 1 1 d . .
H38A H -0.248838 0.877598 -0.081463 0.108 Uiso 1 1 calc R U
C39 C -0.1727(5) 0.8056(5) -0.0605(7) 0.071(3) Uani 1 1 d . .
C40 C -0.1728(5) 0.7446(5) -0.0591(7) 0.076(3) Uani 1 1 d . .
H40A H -0.125917 0.724263 -0.045081 0.091 Uiso 1 1 calc R U
C41 C -0.2414(6) 0.7129(5) -0.0780(8) 0.084(3) Uani 1 1 d . .
H41A H -0.240543 0.671541 -0.076848 0.101 Uiso 1 1 calc R U
C42 C -0.0997(5) 0.8420(4) -0.0415(7) 0.074(3) Uani 1 1 d . .
H42A H -0.107178 0.867666 0.014225 0.089 Uiso 1 1 calc R U
H42B H -0.093144 0.867334 -0.097935 0.089 Uiso 1 1 calc R U
C43 C -0.0251(5) 0.8071(4) -0.0216(7) 0.070(3) Uani 1 1 d . .
H43A H -0.014794 0.783920 -0.079342 0.084 Uiso 1 1 calc R U
H43B H -0.032562 0.779573 0.031711 0.084 Uiso 1 1 calc R U
C44 C 0.0471(5) 0.8466(4) 0.0054(8) 0.075(3) Uani 1 1 d . .
H44A H 0.054002 0.873912 -0.048371 0.090 Uiso 1 1 calc R U
H44B H 0.035729 0.870163 0.062294 0.090 Uiso 1 1 calc R U
C45 C 0.1221(5) 0.8154(4) 0.0268(6) 0.059(2) Uani 1 1 d . .
C46 C 0.1885(6) 0.8497(5) 0.0529(8) 0.080(3) Uani 1 1 d . .
H46A H 0.183908 0.890864 0.054008 0.096 Uiso 1 1 calc R U
C47 C 0.2593(7) 0.8247(6) 0.0765(8) 0.093(4) Uani 1 1 d . .
H47A H 0.302552 0.847904 0.096222 0.111 Uiso 1 1 calc R U
C48 C 0.2029(6) 0.7288(5) 0.0455(7) 0.079(3) Uani 1 1 d . .
H48A H 0.207906 0.687714 0.043490 0.095 Uiso 1 1 calc R U
C49 C 0.1316(5) 0.7551(4) 0.0229(7) 0.064(2) Uani 1 1 d . .
H49A H 0.088591 0.731294 0.004348 0.077 Uiso 1 1 calc R U
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
O6 U1 O5 178.3(2) . .
O6 U1 O13 91.5(2) . 3_465
O5 U1 O13 90.2(2) . 3_465
O6 U1 O2 87.1(2) . 3_455
O5 U1 O2 91.3(2) . 3_455
O13 U1 O2 161.42(15) 3_465 3_455
O6 U1 O1 93.8(2) . .
O5 U1 O1 86.7(2) . .
O13 U1 O1 77.15(16) 3_465 .
O2 U1 O1 84.44(15) 3_455 .
O6 U1 O7 88.6(2) . .
O5 U1 O7 91.9(2) . .
O13 U1 O7 71.70(15) 3_465 .
O2 U1 O7 126.74(14) 3_455 .
O1 U1 O7 148.81(15) . .
O6 U1 O8 90.8(2) . .
O5 U1 O8 88.2(2) . .
O13 U1 O8 123.59(15) 3_465 .
O2 U1 O8 74.97(15) 3_455 .
O1 U1 O8 158.67(16) . .
O7 U1 O8 52.03(15) . .
O6 U1 C24 87.4(2) . .
O5 U1 C24 92.3(2) . .
O13 U1 C24 97.95(17) 3_465 .
O2 U1 C24 100.49(17) 3_455 .
O1 U1 C24 174.99(17) . .
O7 U1 C24 26.26(16) . .
O8 U1 C24 25.95(17) . .
C11 O1 U1 142.3(5) . .
C11 O2 U1 126.5(4) . 3_455
C2 C1 C9 120.5(6) . .
C2 C1 C11 116.3(7) . .
C9 C1 C11 123.2(7) . .
C1 C2 C3 121.3(7) . .
C1 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C4 C3 C2 119.5(8) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C10 121.5(6) . .
C3 C4 C12 119.7(7) . .
C10 C4 C12 118.7(7) . .
C6 C5 C10 121.9(9) . .
C6 C5 H5A 119.1 . .
C10 C5 H5A 119.1 . .
C5 C6 C7 119.4(10) . .
C5 C6 H6A 120.3 . .
C7 C6 H6A 120.3 . .
C8 C7 C6 121.3(11) . .
C8 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C7 C8 C9 121.9(9) . .
C7 C8 H8A 119.0 . .
C9 C8 H8A 119.0 . .
C8 C9 C1 124.4(7) . .
C8 C9 C10 117.4(7) . .
C1 C9 C10 118.0(7) . .
C5 C10 C4 122.7(7) . .
C5 C10 C9 118.1(8) . .
C4 C10 C9 119.2(7) . .
O1 C11 O2 122.9(5) . .
O1 C11 C1 117.2(6) . .
O2 C11 C1 119.9(6) . .
O3 C12 O4 119.4(6) . .
O3 C12 C4 119.9(6) . .
O4 C12 C4 120.7(5) . .
O3 C12 U2 59.7(3) . 4_666
O4 C12 U2 59.9(3) . 4_666
C4 C12 U2 177.9(6) . 4_666
C12 O3 U2 94.6(4) . 4_666
C12 O4 U2 94.0(4) . 4_666
C24 O7 U1 94.1(4) . .
C24 O8 U1 93.9(4) . .
C14 C13 C21 119.7(5) . .
C14 C13 C23 116.5(5) . .
C21 C13 C23 123.8(5) . .
C13 C14 C15 122.0(6) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C14 C15 C16 120.2(6) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C22 120.3(5) . .
C15 C16 C24 115.6(5) . .
C22 C16 C24 124.1(6) . .
C18 C17 C22 121.6(6) . .
C18 C17 H17A 119.2 . .
C22 C17 H17A 119.2 . .
C17 C18 C19 120.4(6) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C20 C19 C18 120.4(6) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 121.2(6) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C20 C21 C13 123.0(5) . .
C20 C21 C22 118.4(5) . .
C13 C21 C22 118.6(5) . .
C16 C22 C17 123.1(5) . .
C16 C22 C21 119.0(5) . .
C17 C22 C21 117.9(5) . .
O9 C23 O10 119.0(5) . .
O9 C23 C13 123.8(6) . .
O10 C23 C13 117.2(6) . .
O9 C23 U2 60.1(3) . .
O10 C23 U2 58.9(3) . .
C13 C23 U2 174.6(5) . .
O8 C24 O7 119.2(6) . .
O8 C24 C16 122.7(6) . .
O7 C24 C16 118.1(6) . .
O8 C24 U1 60.1(3) . .
O7 C24 U1 59.7(3) . .
C16 C24 U1 171.8(5) . .
C23 O9 U2 93.7(4) . .
C23 O10 U2 94.8(4) . .
C35 O11 U2 94.1(4) . .
C35 O12 U2 95.3(4) . .
C26 C25 C33 119.8(5) . .
C26 C25 C35 116.1(6) . .
C33 C25 C35 124.1(5) . .
C25 C26 C27 121.8(6) . .
C25 C26 H26A 119.1 . .
C27 C26 H26A 119.1 . .
C28 C27 C26 120.1(6) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C27 C28 C34 119.8(6) . .
C27 C28 C36 118.9(6) . .
C34 C28 C36 121.2(6) . .
C30 C29 C34 121.3(6) . .
C30 C29 H29A 119.3 . .
C34 C29 H29A 119.3 . .
C29 C30 C31 119.6(7) . .
C29 C30 H30A 120.2 . .
C31 C30 H30A 120.2 . .
C32 C31 C30 120.5(7) . .
C32 C31 H31A 119.7 . .
C30 C31 H31A 119.7 . .
C31 C32 C33 121.4(6) . .
C31 C32 H32A 119.3 . .
C33 C32 H32A 119.3 . .
C34 C33 C32 117.4(6) . .
C34 C33 C25 118.5(6) . .
C32 C33 C25 124.0(5) . .
C29 C34 C28 120.4(6) . .
C29 C34 C33 119.7(6) . .
C28 C34 C33 119.9(6) . .
O11 C35 O12 118.0(6) . .
O11 C35 C25 123.8(6) . .
O12 C35 C25 118.2(6) . .
O11 C35 U2 59.6(3) . .
O12 C35 U2 58.4(3) . .
C25 C35 U2 175.7(5) . .
O14 C36 O13 124.6(7) . .
O14 C36 C28 120.1(8) . .
O13 C36 C28 115.2(7) . .
C36 O13 U1 137.8(5) . 3_465
O16 U2 O15 179.6(3) . .
O16 U2 O12 88.9(2) . .
O15 U2 O12 91.5(2) . .
O16 U2 O10 89.7(2) . .
O15 U2 O10 90.5(2) . .
O12 U2 O10 65.93(15) . .
O16 U2 O11 91.0(2) . .
O15 U2 O11 89.2(2) . .
O12 U2 O11 52.65(15) . .
O10 U2 O11 118.54(15) . .
O16 U2 O3 90.2(2) . 4_465
O15 U2 O3 89.4(2) . 4_465
O12 U2 O3 173.34(15) . 4_465
O10 U2 O3 120.67(15) . 4_465
O11 U2 O3 120.78(15) . 4_465
O16 U2 O4 89.8(2) . 4_465
O15 U2 O4 90.0(2) . 4_465
O12 U2 O4 121.58(15) . 4_465
O10 U2 O4 172.46(15) . 4_465
O11 U2 O4 68.99(15) . 4_465
O3 U2 O4 51.81(15) 4_465 4_465
O16 U2 O9 90.7(2) . .
O15 U2 O9 89.1(2) . .
O12 U2 O9 118.35(14) . .
O10 U2 O9 52.42(14) . .
O11 U2 O9 170.80(15) . .
O3 U2 O9 68.26(15) 4_465 .
O4 U2 O9 120.07(15) 4_465 .
O16 U2 C12 91.0(3) . 4_465
O15 U2 C12 88.7(2) . 4_465
O12 U2 C12 147.66(16) . 4_465
O10 U2 C12 146.41(16) . 4_465
O11 U2 C12 95.03(16) . 4_465
O3 U2 C12 25.75(16) 4_465 4_465
O4 U2 C12 26.09(16) 4_465 4_465
O9 U2 C12 93.99(16) . 4_465
O16 U2 C23 89.6(2) . .
O15 U2 C23 90.5(2) . .
O12 U2 C23 92.17(16) . .
O10 U2 C23 26.25(16) . .
O11 U2 C23 144.79(17) . .
O3 U2 C23 94.42(17) 4_465 .
O4 U2 C23 146.22(17) 4_465 .
O9 U2 C23 26.18(16) . .
C12 U2 C23 120.16(18) 4_465 .
O16 U2 C35 89.5(2) . .
O15 U2 C35 90.8(2) . .
O12 U2 C35 26.31(17) . .
O10 U2 C35 92.24(16) . .
O11 U2 C35 26.34(16) . .
O3 U2 C35 147.09(17) 4_465 .
O4 U2 C35 95.28(17) 4_465 .
O9 U2 C35 144.65(16) . .
C12 U2 C35 121.35(18) 4_465 .
C23 U2 C35 118.48(19) . .
C41 N1 C37 121.0(10) . .
C41 N1 H1A 119.5 . .
C37 N1 H1A 119.5 . .
C48 N2 C47 121.5(9) . .
C48 N2 H2B 119.3 . .
C47 N2 H2B 119.3 . .
N1 C37 C38 121.9(10) . .
N1 C37 H37A 119.1 . .
C38 C37 H37A 119.1 . .
C37 C38 C39 117.5(11) . .
C37 C38 H38A 121.2 . .
C39 C38 H38A 121.2 . .
C40 C39 C38 118.7(10) . .
C40 C39 C42 123.1(8) . .
C38 C39 C42 118.3(10) . .
C39 C40 C41 121.1(9) . .
C39 C40 H40A 119.5 . .
C41 C40 H40A 119.5 . .
N1 C41 C40 119.9(11) . .
N1 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
C39 C42 C43 115.4(8) . .
C39 C42 H42A 108.4 . .
C43 C42 H42A 108.4 . .
C39 C42 H42B 108.4 . .
C43 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
C42 C43 C44 113.3(8) . .
C42 C43 H43A 108.9 . .
C44 C43 H43A 108.9 . .
C42 C43 H43B 108.9 . .
C44 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C45 C44 C43 116.3(8) . .
C45 C44 H44A 108.2 . .
C43 C44 H44A 108.2 . .
C45 C44 H44B 108.2 . .
C43 C44 H44B 108.2 . .
H44A C44 H44B 107.4 . .
C49 C45 C46 117.5(9) . .
C49 C45 C44 124.7(8) . .
C46 C45 C44 117.8(9) . .
C47 C46 C45 121.8(10) . .
C47 C46 H46A 119.1 . .
C45 C46 H46A 119.1 . .
C46 C47 N2 118.1(10) . .
C46 C47 H47A 121.0 . .
N2 C47 H47A 121.0 . .
N2 C48 C49 119.4(10) . .
N2 C48 H48A 120.3 . .
C49 C48 H48A 120.3 . .
C48 C49 C45 121.6(9) . .
C48 C49 H49A 119.2 . .
C45 C49 H49A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O6 1.731(5) .
U1 O5 1.759(5) .
U1 O13 2.326(4) 3_465
U1 O2 2.329(4) 3_455
U1 O1 2.346(4) .
U1 O7 2.463(4) .
U1 O8 2.474(4) .
U1 C24 2.846(6) .
O1 C11 1.255(8) .
O2 C11 1.275(8) .
C1 C2 1.379(11) .
C1 C9 1.422(10) .
C1 C11 1.488(8) .
C2 C3 1.430(9) .
C2 H2A 0.9300 .
C3 C4 1.343(10) .
C3 H3A 0.9300 .
C4 C10 1.437(11) .
C4 C12 1.496(9) .
C5 C6 1.344(15) .
C5 C10 1.422(12) .
C5 H5A 0.9300 .
C6 C7 1.406(15) .
C6 H6A 0.9300 .
C7 C8 1.338(13) .
C7 H7A 0.9300 .
C8 C9 1.410(12) .
C8 H8A 0.9300 .
C9 C10 1.440(9) .
C12 O3 1.241(8) .
C12 O4 1.255(8) .
C12 U2 2.847(7) 4_666
O3 U2 2.465(4) 4_666
O4 U2 2.469(4) 4_666
O7 C24 1.262(8) .
O8 C24 1.248(8) .
C13 C14 1.379(8) .
C13 C21 1.431(8) .
C13 C23 1.505(8) .
C14 C15 1.387(9) .
C14 H14A 0.9300 .
C15 C16 1.393(9) .
C15 H15A 0.9300 .
C16 C22 1.417(8) .
C16 C24 1.503(8) .
C17 C18 1.354(9) .
C17 C22 1.417(8) .
C17 H17A 0.9300 .
C18 C19 1.412(9) .
C18 H18A 0.9300 .
C19 C20 1.357(9) .
C19 H19A 0.9300 .
C20 C21 1.416(8) .
C20 H20A 0.9300 .
C21 C22 1.447(8) .
C23 O9 1.260(8) .
C23 O10 1.265(7) .
C23 U2 2.849(6) .
O9 U2 2.475(4) .
O10 U2 2.448(4) .
O11 C35 1.268(8) .
O11 U2 2.463(4) .
O12 C35 1.268(7) .
O12 U2 2.437(4) .
C25 C26 1.373(9) .
C25 C33 1.427(8) .
C25 C35 1.495(8) .
C26 C27 1.390(9) .
C26 H26A 0.9300 .
C27 C28 1.387(10) .
C27 H27A 0.9300 .
C28 C34 1.416(9) .
C28 C36 1.498(9) .
C29 C30 1.363(11) .
C29 C34 1.415(9) .
C29 H29A 0.9300 .
C30 C31 1.413(10) .
C30 H30A 0.9300 .
C31 C32 1.371(9) .
C31 H31A 0.9300 .
C32 C33 1.424(8) .
C32 H32A 0.9300 .
C33 C34 1.424(8) .
C35 U2 2.849(6) .
C36 O14 1.221(10) .
C36 O13 1.250(9) .
O15 U2 1.745(5) .
O16 U2 1.736(6) .
N1 C41 1.344(12) .
N1 C37 1.365(15) .
N1 H1A 0.8600 .
N2 C48 1.344(12) .
N2 C47 1.393(14) .
N2 H2B 0.8600 .
C37 C38 1.367(15) .
C37 H37A 0.9300 .
C38 C39 1.443(12) .
C38 H38A 0.9300 .
C39 C40 1.374(14) .
C39 C42 1.498(13) .
C40 C41 1.379(13) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C43 1.504(11) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.545(12) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.471(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C49 1.368(12) .
C45 C46 1.398(12) .
C46 C47 1.351(14) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 C49 1.368(12) .
C48 H48A 0.9300 .
C49 H49A 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 -0.003 0.381 -0.002 66 16 ' '
2 0.003 0.619 0.002 66 16 ' '
3 0.500 0.500 0.000 328 77 ' '
4 0.500 0.000 0.500 328 77 ' '
5 1.003 0.881 0.502 66 16 ' '
6 0.997 0.119 0.498 66 16 ' '
