#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:06:18 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045628.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_7045628
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         '2 (C24 H13 O10 U), C13 H16 N2, 2(H2 O)'
_chemical_formula_sum            'C61 H46 N2 O22 U2'
_chemical_formula_weight         1635.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.736(4)
_cell_length_b                   13.954(3)
_cell_length_c                   21.808(4)
_cell_measurement_reflns_used    46383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.64
_cell_volume                     6006(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46383
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.097
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       prism
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.231
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10948
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0488
_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)+(0.0701P)²+53.1988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9257
_reflns_number_total             10989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04909a2.cif
_cod_data_source_block           shx97_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7045626--7045631.cif.'
_cod_database_code               7045628
_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, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
U1 U -0.40940(3) -0.03817(4) -0.24139(3) 0.03112(18) Uani 1 1 d . .
O1 O -0.4734(5) -0.1901(8) -0.2409(12) 0.047(3) Uani 1 1 d . .
O2 O -0.5344(6) -0.0615(9) -0.2486(11) 0.053(4) Uani 1 1 d . .
O3 O -0.8381(6) -0.3167(8) -0.2505(10) 0.046(4) Uani 1 1 d . .
O4 O -0.7852(6) -0.4525(9) -0.2342(12) 0.057(5) Uani 1 1 d . .
O5 O -0.4724(7) 0.1123(9) -0.2374(14) 0.062(4) Uani 1 1 d . .
O6 O -0.3632(8) 0.1283(10) -0.2431(14) 0.071(5) Uani 1 1 d . .
O7 O -0.3907(16) 0.6246(13) -0.2567(12) 0.126(9) Uani 1 1 d . U
H7 H -0.373399 0.688127 -0.255198 0.189 Uiso 1 1 d R U
O8 O -0.478(2) 0.6137(15) -0.3206(13) 0.169(16) Uani 1 1 d . .
O9 O -0.4107(8) -0.0400(11) -0.1536(11) 0.056(6) Uani 1 1 d . .
O10 O -0.4083(7) -0.0352(10) -0.3159(8) 0.041(5) Uani 1 1 d . .
C1 C -0.5945(8) -0.2088(11) -0.2393(14) 0.040(4) Uani 1 1 d . .
C2 C -0.6468(9) -0.1859(15) -0.2787(10) 0.046(5) Uani 1 1 d . .
H2A H -0.640368 -0.137584 -0.307430 0.055 Uiso 1 1 calc R U
C3 C -0.7091(10) -0.2332(15) -0.2765(10) 0.048(5) Uani 1 1 d . .
H3A H -0.744186 -0.214577 -0.302408 0.058 Uiso 1 1 calc R U
C4 C -0.7184(8) -0.3088(12) -0.2351(12) 0.038(4) Uani 1 1 d . .
C5 C -0.6782(11) -0.3965(14) -0.1395(10) 0.047(5) Uani 1 1 d . .
H5A H -0.719495 -0.427963 -0.135873 0.056 Uiso 1 1 calc R U
C6 C -0.6294(13) -0.4115(17) -0.0984(12) 0.056(6) Uani 1 1 d . .
H6A H -0.638243 -0.452559 -0.065763 0.067 Uiso 1 1 calc R U
C7 C -0.5657(12) -0.3683(19) -0.1020(12) 0.066(7) Uani 1 1 d . .
H7A H -0.532582 -0.381177 -0.072801 0.079 Uiso 1 1 calc R U
C8 C -0.5534(10) -0.3074(16) -0.1488(11) 0.052(5) Uani 1 1 d . .
H8A H -0.510626 -0.279847 -0.151835 0.062 Uiso 1 1 calc R U
C9 C -0.6666(9) -0.3308(13) -0.1901(9) 0.039(4) Uani 1 1 d . .
C10 C -0.6033(10) -0.2833(15) -0.1942(9) 0.045(5) Uani 1 1 d . .
C11 C -0.5301(8) -0.1508(12) -0.2415(13) 0.037(4) Uani 1 1 d . .
C12 C -0.7830(9) -0.3627(12) -0.2372(14) 0.043(4) Uani 1 1 d . .
C13 C -0.4346(15) 0.2740(17) -0.2530(14) 0.071(8) Uani 1 1 d . .
C14 C -0.3775(17) 0.3240(18) -0.2649(12) 0.074(8) Uani 1 1 d . .
H14A H -0.336239 0.292212 -0.267788 0.089 Uiso 1 1 calc R U
C15 C -0.380(2) 0.428(2) -0.2732(14) 0.086(10) Uani 1 1 d . .
H15A H -0.341105 0.462707 -0.280028 0.103 Uiso 1 1 calc R U
C16 C -0.439(2) 0.470(2) -0.2708(12) 0.083(9) Uani 1 1 d . U
C17 C -0.561(2) 0.473(2) -0.2540(12) 0.093(11) Uani 1 1 d . .
H17A H -0.561568 0.539462 -0.257701 0.112 Uiso 1 1 calc R U
C18 C -0.622(3) 0.421(3) -0.242(3) 0.140(18) Uani 1 1 d . .
H18A H -0.663943 0.452111 -0.240094 0.168 Uiso 1 1 calc R U
C19 C -0.617(2) 0.327(3) -0.235(2) 0.135(17) Uani 1 1 d . .
H19A H -0.656351 0.293236 -0.226616 0.162 Uiso 1 1 calc R U
C20 C -0.5587(16) 0.275(2) -0.2395(19) 0.108(12) Uani 1 1 d . .
H20A H -0.560647 0.208582 -0.235061 0.130 Uiso 1 1 calc R U
C21 C -0.500(2) 0.4227(19) -0.2597(11) 0.083(9) Uani 1 1 d . U
C22 C -0.4971(13) 0.3179(14) -0.2503(12) 0.061(6) Uani 1 1 d . .
C23 C -0.4239(11) 0.1661(12) -0.2444(17) 0.052(5) Uani 1 1 d . .
C24 C -0.442(2) 0.578(2) -0.2858(16) 0.106(13) Uani 1 1 d . .
U2 U -0.74574(3) -0.04286(4) -0.44177(3) 0.03090(18) Uani 1 1 d . .
O11 O -0.8105(6) -0.1957(8) -0.4362(11) 0.050(4) Uani 1 1 d . .
O12 O -0.8684(6) -0.0660(9) -0.4536(10) 0.052(5) Uani 1 1 d . .
O13 O -1.1213(6) -0.4520(9) -0.4354(12) 0.056(5) Uani 1 1 d . .
O14 O -1.1728(6) -0.3145(9) -0.4415(11) 0.050(3) Uani 1 1 d . .
O15 O -0.8068(6) 0.1130(8) -0.4418(12) 0.049(3) Uani 1 1 d . .
O16 O -0.6972(7) 0.1176(10) -0.4435(16) 0.075(6) Uani 1 1 d . .
O17 O -0.7717(11) 0.6195(12) -0.4205(9) 0.077(5) Uani 1 1 d . .
H17 H -0.785127 0.684341 -0.425941 0.115 Uiso 1 1 d R U
O18 O -0.7740(18) 0.6116(15) -0.5220(14) 0.137(12) Uani 1 1 d . .
O19 O -0.7416(8) -0.0455(11) -0.5179(9) 0.045(5) Uani 1 1 d . .
O20 O -0.7489(7) -0.0373(11) -0.3546(11) 0.051(5) Uani 1 1 d . .
C25 C -0.9291(8) -0.2153(13) -0.4548(10) 0.041(5) Uani 1 1 d . .
C26 C -0.9396(10) -0.2866(15) -0.4106(11) 0.052(6) Uani 1 1 d . .
H26A H -0.906130 -0.300643 -0.381938 0.063 Uiso 1 1 calc R U
C27 C -1.0014(10) -0.3364(14) -0.4102(10) 0.045(5) Uani 1 1 d . .
H27A H -1.008138 -0.385038 -0.381652 0.054 Uiso 1 1 calc R U
C28 C -1.0518(9) -0.3152(12) -0.4506(11) 0.040(5) Uani 1 1 d . .
C29 C -1.0899(11) -0.2259(16) -0.5463(11) 0.057(6) Uani 1 1 d . .
H29A H -1.131407 -0.257435 -0.545801 0.068 Uiso 1 1 calc R U
C30 C -1.0769(13) -0.163(2) -0.5908(10) 0.064(7) Uani 1 1 d . .
H30A H -1.109859 -0.152537 -0.620427 0.077 Uiso 1 1 calc R U
C31 C -1.0166(14) -0.114(2) -0.5948(12) 0.068(7) Uani 1 1 d . .
H31A H -1.008054 -0.072783 -0.627185 0.082 Uiso 1 1 calc R U
C32 C -0.9700(14) -0.1291(18) -0.5499(12) 0.064(7) Uani 1 1 d . .
H32A H -0.929865 -0.094328 -0.551442 0.077 Uiso 1 1 calc R U
C33 C -1.0418(9) -0.2458(15) -0.4992(9) 0.043(5) Uani 1 1 d . .
C34 C -0.9792(9) -0.1944(14) -0.5009(9) 0.039(4) Uani 1 1 d . .
C35 C -0.8660(8) -0.1575(13) -0.4467(13) 0.045(5) Uani 1 1 d . .
C36 C -1.1182(8) -0.3634(12) -0.4412(13) 0.039(4) Uani 1 1 d . .
C37 C -0.7557(10) 0.2665(13) -0.4548(14) 0.054(7) Uani 1 1 d . .
C38 C -0.7862(11) 0.3235(15) -0.4124(13) 0.062(7) Uani 1 1 d . .
H38A H -0.806959 0.293557 -0.379261 0.074 Uiso 1 1 calc R U
C39 C -0.7887(12) 0.4225(16) -0.4148(11) 0.057(6) Uani 1 1 d . .
H39A H -0.809486 0.458318 -0.384078 0.068 Uiso 1 1 calc R U
C40 C -0.7580(13) 0.4667(16) -0.4665(16) 0.067(8) Uani 1 1 d . .
C41 C -0.688(2) 0.4539(19) -0.5603(15) 0.095(11) Uani 1 1 d . .
H41A H -0.687592 0.520315 -0.564232 0.114 Uiso 1 1 calc R U
C42 C -0.652(2) 0.399(3) -0.6036(16) 0.104(12) Uani 1 1 d . .
H42A H -0.628046 0.428482 -0.634817 0.124 Uiso 1 1 calc R U
C43 C -0.6534(19) 0.299(3) -0.5996(15) 0.102(11) Uani 1 1 d . .
H43A H -0.631407 0.261220 -0.628580 0.122 Uiso 1 1 calc R U
C44 C -0.6875(13) 0.2585(18) -0.5524(12) 0.067(7) Uani 1 1 d . .
H44A H -0.688779 0.191983 -0.550234 0.080 Uiso 1 1 calc R U
C45 C -0.7219(12) 0.4128(17) -0.5125(11) 0.056(6) Uani 1 1 d . .
C46 C -0.7209(11) 0.3106(15) -0.5066(10) 0.048(5) Uani 1 1 d . .
C47 C -0.7533(10) 0.1601(12) -0.4460(18) 0.046(5) Uani 1 1 d . .
C48 C -0.7686(14) 0.5709(17) -0.4733(13) 0.063(6) Uani 1 1 d . .
N1 N -0.867(3) 0.538(5) -0.636(3) 0.18(3) Uani 1 1 d . .
H1A H -0.839870 0.566845 -0.660382 0.216 Uiso 1 1 calc R U
N2 N -1.0498(16) 0.0528(19) -0.4120(12) 0.085(7) Uani 1 1 d . .
H2B H -1.059591 -0.007268 -0.411106 0.102 Uiso 1 1 calc R U
C49 C -0.896(2) 0.402(3) -0.5837(19) 0.102(11) Uani 1 1 d . .
H49A H -0.886034 0.339100 -0.572648 0.123 Uiso 1 1 calc R U
C50 C -0.855(3) 0.450(6) -0.622(3) 0.16(3) Uani 1 1 d . .
H50A H -0.817733 0.418889 -0.638452 0.194 Uiso 1 1 calc R U
C51 C -0.921(4) 0.586(3) -0.612(3) 0.15(2) Uani 1 1 d . .
H51A H -0.925140 0.651489 -0.618650 0.183 Uiso 1 1 calc R U
C52 C -0.969(3) 0.539(3) -0.5782(19) 0.123(16) Uani 1 1 d . .
H52A H -1.010341 0.567386 -0.567916 0.148 Uiso 1 1 calc R U
C53 C -0.9528(19) 0.449(3) -0.5609(15) 0.090(10) Uani 1 1 d . .
C54 C -1.0023(18) 0.389(3) -0.5152(14) 0.098(10) Uani 1 1 d . .
H54A H -1.047381 0.416135 -0.515327 0.118 Uiso 1 1 calc R U
H54B H -1.005528 0.322467 -0.528786 0.118 Uiso 1 1 calc R U
C55 C -0.971(2) 0.393(3) -0.4491(17) 0.104(11) Uani 1 1 d . .
H55A H -0.926920 0.363192 -0.449504 0.125 Uiso 1 1 calc R U
H55B H -0.965548 0.459519 -0.437355 0.125 Uiso 1 1 calc R U
C56 C -1.011(2) 0.348(3) -0.4062(19) 0.116(13) Uani 1 1 d . U
H56A H -1.055711 0.377442 -0.407195 0.140 Uiso 1 1 calc R U
H56B H -0.992114 0.360262 -0.366071 0.140 Uiso 1 1 calc R U
C57 C -1.0210(16) 0.240(2) -0.4123(13) 0.077(8) Uani 1 1 d . .
C58 C -1.0829(16) 0.208(2) -0.4006(14) 0.082(8) Uani 1 1 d . .
H58A H -1.117458 0.251267 -0.391056 0.098 Uiso 1 1 calc R U
C59 C -1.0957(16) 0.111(3) -0.4026(15) 0.090(9) Uani 1 1 d . .
H59A H -1.139712 0.089302 -0.396851 0.108 Uiso 1 1 calc R U
C60 C -0.9879(19) 0.077(3) -0.4231(14) 0.089(10) Uani 1 1 d . U
H60A H -0.954234 0.031768 -0.429366 0.107 Uiso 1 1 calc R U
C61 C -0.9733(16) 0.177(3) -0.4253(12) 0.082(8) Uani 1 1 d . U
H61A H -0.930131 0.198432 -0.436018 0.098 Uiso 1 1 calc R U
O21 O -1.1159(16) -0.1172(18) -0.3851(13) 0.129(10) Uani 1 1 d . .
H211 H -1.158492 -0.127415 -0.384025 0.194 Uiso 1 1 d R U
H212 H -1.099964 -0.145027 -0.353641 0.194 Uiso 1 1 d R U
O22 O -0.643(3) 0.079(3) -0.283(3) 0.36(5) Uani 1 1 d . .
H221 H -0.672688 0.047097 -0.302632 0.544 Uiso 1 1 d R U
H222 H -0.612467 0.039917 -0.274081 0.544 Uiso 1 1 d 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
O10 U1 O9 179.3(6) . .
O10 U1 O5 91.2(9) . .
O9 U1 O5 88.3(9) . .
O10 U1 O4 92.9(8) . 4_545
O9 U1 O4 87.1(8) . 4_545
O5 U1 O4 123.4(4) . 4_545
O10 U1 O1 91.9(8) . .
O9 U1 O1 88.7(8) . .
O5 U1 O1 118.5(4) . .
O4 U1 O1 117.7(4) 4_545 .
O10 U1 O3 86.2(7) . 4_545
O9 U1 O3 94.4(7) . 4_545
O5 U1 O3 175.1(6) . 4_545
O4 U1 O3 52.8(4) 4_545 4_545
O1 U1 O3 65.7(4) . 4_545
O10 U1 O2 87.4(7) . .
O9 U1 O2 92.8(7) . .
O5 U1 O2 67.1(4) . .
O4 U1 O2 169.5(4) 4_545 .
O1 U1 O2 51.8(4) . .
O3 U1 O2 116.8(4) 4_545 .
O10 U1 O6 87.5(9) . .
O9 U1 O6 91.9(9) . .
O5 U1 O6 52.2(5) . .
O4 U1 O6 71.7(5) 4_545 .
O1 U1 O6 170.6(5) . .
O3 U1 O6 123.5(5) 4_545 .
O2 U1 O6 118.8(5) . .
O10 U1 C11 91.4(7) . .
O9 U1 C11 89.0(7) . .
O5 U1 C11 92.8(4) . .
O4 U1 C11 143.4(4) 4_545 .
O1 U1 C11 25.8(4) . .
O3 U1 C11 91.4(4) 4_545 .
O2 U1 C11 26.1(4) . .
O6 U1 C11 144.8(5) . .
O10 U1 C12 91.8(8) . 4_545
O9 U1 C12 88.5(8) . 4_545
O5 U1 C12 149.4(5) . 4_545
O4 U1 C12 26.0(4) 4_545 4_545
O1 U1 C12 91.8(4) . 4_545
O3 U1 C12 26.9(5) 4_545 4_545
O2 U1 C12 143.5(4) . 4_545
O6 U1 C12 97.6(5) . 4_545
C11 U1 C12 117.6(5) . 4_545
O10 U1 C23 87.3(9) . .
O9 U1 C23 92.0(9) . .
O5 U1 C23 25.1(5) . .
O4 U1 C23 98.8(5) 4_545 .
O1 U1 C23 143.5(5) . .
O3 U1 C23 150.4(5) 4_545 .
O2 U1 C23 91.7(5) . .
O6 U1 C23 27.2(5) . .
C11 U1 C23 117.7(5) . .
C12 U1 C23 124.8(6) 4_545 .
C11 O1 U1 94.7(9) . .
C11 O2 U1 93.1(10) . .
C12 O3 U1 93.1(10) . 4_445
C12 O4 U1 94.9(11) . 4_445
C23 O5 U1 97.1(12) . .
C23 O6 U1 92.3(10) . .
C24 O7 H7 136.9 . .
C2 C1 C10 120.0(16) . .
C2 C1 C11 119.1(19) . .
C10 C1 C11 121(2) . .
C1 C2 C3 121.9(19) . .
C1 C2 H2A 119.0 . .
C3 C2 H2A 119.0 . .
C2 C3 C4 119.5(17) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C9 120.2(16) . .
C3 C4 C12 118.4(19) . .
C9 C4 C12 121.4(19) . .
C6 C5 C9 119.8(19) . .
C6 C5 H5A 120.1 . .
C9 C5 H5A 120.1 . .
C5 C6 C7 123(2) . .
C5 C6 H6A 118.5 . .
C7 C6 H6A 118.5 . .
C8 C7 C6 118(2) . .
C8 C7 H7A 120.8 . .
C6 C7 H7A 120.8 . .
C7 C8 C10 123(2) . .
C7 C8 H8A 118.5 . .
C10 C8 H8A 118.5 . .
C10 C9 C4 118.7(17) . .
C10 C9 C5 118.8(18) . .
C4 C9 C5 122.4(17) . .
C9 C10 C8 116.8(19) . .
C9 C10 C1 119.2(18) . .
C8 C10 C1 123.8(18) . .
O1 C11 O2 119.8(15) . .
O1 C11 C1 121.3(14) . .
O2 C11 C1 118.6(14) . .
O1 C11 U1 59.5(8) . .
O2 C11 U1 60.7(8) . .
C1 C11 U1 177.9(19) . .
O4 C12 O3 118.4(17) . .
O4 C12 C4 122.4(17) . .
O3 C12 C4 118.6(15) . .
O4 C12 U1 59.1(9) . 4_445
O3 C12 U1 59.9(8) . 4_445
C4 C12 U1 178.5(13) . 4_445
C14 C13 C22 122(2) . .
C14 C13 C23 115(3) . .
C22 C13 C23 124(2) . .
C13 C14 C15 120(3) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 119(3) . .
C16 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C15 C16 C21 124(3) . .
C15 C16 C24 118(4) . .
C21 C16 C24 118(4) . .
C21 C17 C18 119(3) . .
C21 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C19 C18 C17 117(4) . .
C19 C18 H18A 121.6 . .
C17 C18 H18A 121.6 . .
C18 C19 C20 126(5) . .
C18 C19 H19A 117.0 . .
C20 C19 H19A 117.0 . .
C19 C20 C22 122(3) . .
C19 C20 H20A 119.2 . .
C22 C20 H20A 119.2 . .
C17 C21 C16 121(3) . .
C17 C21 C22 121(3) . .
C16 C21 C22 117(3) . .
C20 C22 C13 127(2) . .
C20 C22 C21 115(2) . .
C13 C22 C21 118(3) . .
O5 C23 O6 117.8(16) . .
O5 C23 C13 121(2) . .
O6 C23 C13 121.6(19) . .
O5 C23 U1 57.7(9) . .
O6 C23 U1 60.6(9) . .
C13 C23 U1 174(2) . .
O8 C24 O7 124(3) . .
O8 C24 C16 126(4) . .
O7 C24 C16 110(3) . .
O19 U2 O20 178.6(7) . .
O19 U2 O16 89.1(10) . .
O20 U2 O16 89.5(9) . .
O19 U2 O12 86.6(7) . .
O20 U2 O12 94.4(7) . .
O16 U2 O12 120.4(4) . .
O19 U2 O14 87.4(8) . 4_545
O20 U2 O14 92.9(7) . 4_545
O16 U2 O14 121.0(4) . 4_545
O12 U2 O14 118.1(4) . 4_545
O19 U2 O13 90.4(8) . 4_545
O20 U2 O13 88.7(7) . 4_545
O16 U2 O13 68.6(4) . 4_545
O12 U2 O13 170.4(4) . 4_545
O14 U2 O13 52.5(4) 4_545 4_545
O19 U2 O15 92.5(8) . .
O20 U2 O15 87.0(7) . .
O16 U2 O15 52.1(4) . .
O12 U2 O15 68.7(4) . .
O14 U2 O15 173.1(4) 4_545 .
O13 U2 O15 120.6(4) 4_545 .
O19 U2 O11 93.2(8) . .
O20 U2 O11 88.2(7) . .
O16 U2 O11 172.0(5) . .
O12 U2 O11 52.1(4) . .
O14 U2 O11 66.8(4) 4_545 .
O13 U2 O11 119.0(4) 4_545 .
O15 U2 O11 120.0(4) . .
O19 U2 C47 89.6(9) . .
O20 U2 C47 89.4(9) . .
O16 U2 C47 26.1(5) . .
O12 U2 C47 94.4(5) . .
O14 U2 C47 147.1(5) 4_545 .
O13 U2 C47 94.8(5) 4_545 .
O15 U2 C47 26.0(5) . .
O11 U2 C47 146.1(5) . .
O19 U2 C36 87.1(8) . 4_545
O20 U2 C36 92.5(7) . 4_545
O16 U2 C36 94.3(5) . 4_545
O12 U2 C36 144.5(5) . 4_545
O14 U2 C36 26.6(5) 4_545 4_545
O13 U2 C36 26.0(5) 4_545 4_545
O15 U2 C36 146.4(4) . 4_545
O11 U2 C36 93.4(4) . 4_545
C47 U2 C36 120.5(5) . 4_545
O19 U2 C35 89.5(8) . .
O20 U2 C35 91.9(7) . .
O16 U2 C35 147.0(5) . .
O12 U2 C35 26.6(5) . .
O14 U2 C35 91.9(5) 4_545 .
O13 U2 C35 144.4(5) 4_545 .
O15 U2 C35 95.0(4) . .
O11 U2 C35 25.6(5) . .
C47 U2 C35 120.9(5) . .
C36 U2 C35 118.5(5) 4_545 .
C35 O11 U2 94.4(10) . .
C35 O12 U2 94.8(10) . .
C36 O13 U2 94.1(10) . 4_445
C36 O14 U2 93.5(10) . 4_445
C47 O15 U2 92.9(11) . .
C47 O16 U2 95.1(11) . .
C48 O17 H17 112.8 . .
C26 C25 C34 121.5(17) . .
C26 C25 C35 115.1(19) . .
C34 C25 C35 123.1(18) . .
C25 C26 C27 119.0(19) . .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.5 . .
C28 C27 C26 121.5(18) . .
C28 C27 H27A 119.2 . .
C26 C27 H27A 119.2 . .
C27 C28 C33 121.3(16) . .
C27 C28 C36 117.2(19) . .
C33 C28 C36 121.5(18) . .
C30 C29 C33 122(2) . .
C30 C29 H29A 119.2 . .
C33 C29 H29A 119.2 . .
C29 C30 C31 123(2) . .
C29 C30 H30A 118.7 . .
C31 C30 H30A 118.7 . .
C32 C31 C30 118(2) . .
C32 C31 H31A 121.2 . .
C30 C31 H31A 121.2 . .
C31 C32 C34 124(2) . .
C31 C32 H32A 118.2 . .
C34 C32 H32A 118.2 . .
C29 C33 C34 117.4(19) . .
C29 C33 C28 124.4(18) . .
C34 C33 C28 118.2(16) . .
C32 C34 C33 116.9(19) . .
C32 C34 C25 124.7(19) . .
C33 C34 C25 118.3(16) . .
O11 C35 O12 118.6(16) . .
O11 C35 C25 121.8(16) . .
O12 C35 C25 119.5(16) . .
O11 C35 U2 60.0(9) . .
O12 C35 U2 58.6(9) . .
C25 C35 U2 175.2(19) . .
O13 C36 O14 119.4(15) . .
O13 C36 C28 120.3(16) . .
O14 C36 C28 120.2(15) . .
O13 C36 U2 60.0(9) . 4_445
O14 C36 U2 59.8(8) . 4_445
C28 C36 U2 171.9(19) . 4_445
C38 C37 C46 119.2(18) . .
C38 C37 C47 120(3) . .
C46 C37 C47 120(2) . .
C37 C38 C39 125(2) . .
C37 C38 H38A 117.4 . .
C39 C38 H38A 117.4 . .
C38 C39 C40 117(2) . .
C38 C39 H39A 121.7 . .
C40 C39 H39A 121.7 . .
C39 C40 C45 123(2) . .
C39 C40 C48 117(2) . .
C45 C40 C48 121(3) . .
C45 C41 C42 122(3) . .
C45 C41 H41A 119.1 . .
C42 C41 H41A 119.1 . .
C43 C42 C41 120(3) . .
C43 C42 H42A 120.1 . .
C41 C42 H42A 120.1 . .
C44 C43 C42 118(3) . .
C44 C43 H43A 120.9 . .
C42 C43 H43A 120.9 . .
C43 C44 C46 124(3) . .
C43 C44 H44A 118.0 . .
C46 C44 H44A 118.0 . .
C41 C45 C46 119(2) . .
C41 C45 C40 124(2) . .
C46 C45 C40 118(2) . .
C44 C46 C45 117(2) . .
C44 C46 C37 124(2) . .
C45 C46 C37 118.9(19) . .
O15 C47 O16 119.6(16) . .
O15 C47 C37 120.3(18) . .
O16 C47 C37 120.1(17) . .
O15 C47 U2 61.0(9) . .
O16 C47 U2 58.8(9) . .
C37 C47 U2 174(3) . .
O18 C48 O17 121(2) . .
O18 C48 C40 124(3) . .
O17 C48 C40 115(2) . .
C50 N1 C51 121(7) . .
C50 N1 H1A 119.3 . .
C51 N1 H1A 119.3 . .
C59 N2 C60 123(3) . .
C59 N2 H2B 118.4 . .
C60 N2 H2B 118.4 . .
C50 C49 C53 118(5) . .
C50 C49 H49A 120.8 . .
C53 C49 H49A 120.8 . .
N1 C50 C49 121(7) . .
N1 C50 H50A 119.4 . .
C49 C50 H50A 119.4 . .
N1 C51 C52 121(5) . .
N1 C51 H51A 119.6 . .
C52 C51 H51A 119.6 . .
C53 C52 C51 115(5) . .
C53 C52 H52A 122.3 . .
C51 C52 H52A 122.3 . .
C52 C53 C49 122(4) . .
C52 C53 C54 121(4) . .
C49 C53 C54 118(3) . .
C55 C54 C53 108(3) . .
C55 C54 H54A 110.1 . .
C53 C54 H54A 110.1 . .
C55 C54 H54B 110.1 . .
C53 C54 H54B 110.1 . .
H54A C54 H54B 108.4 . .
C56 C55 C54 113(3) . .
C56 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
C56 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
C55 C56 C57 118(4) . .
C55 C56 H56A 107.8 . .
C57 C56 H56A 107.8 . .
C55 C56 H56B 107.8 . .
C57 C56 H56B 107.8 . .
H56A C56 H56B 107.2 . .
C61 C57 C58 119(3) . .
C61 C57 C56 126(3) . .
C58 C57 C56 116(3) . .
C57 C58 C59 119(3) . .
C57 C58 H58A 120.3 . .
C59 C58 H58A 120.3 . .
N2 C59 C58 121(3) . .
N2 C59 H59A 119.3 . .
C58 C59 H59A 119.3 . .
N2 C60 C61 117(3) . .
N2 C60 H60A 121.4 . .
C61 C60 H60A 121.4 . .
C57 C61 C60 120(3) . .
C57 C61 H61A 120.1 . .
C60 C61 H61A 120.1 . .
H211 O21 H212 105.6 . .
H221 O22 H222 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O10 1.626(17) .
U1 O9 1.91(2) .
U1 O5 2.441(12) .
U1 O4 2.459(13) 4_545
U1 O1 2.467(11) .
U1 O3 2.475(11) 4_545
U1 O2 2.493(12) .
U1 O6 2.497(13) .
U1 C11 2.854(15) .
U1 C12 2.855(17) 4_545
U1 C23 2.865(17) .
O1 C11 1.246(19) .
O2 C11 1.26(2) .
O3 C12 1.30(2) .
O4 C12 1.26(2) .
O5 C23 1.23(2) .
O6 C23 1.31(2) .
O7 C24 1.37(4) .
O7 H7 0.9499 .
O8 C24 1.15(4) .
C1 C2 1.38(3) .
C1 C10 1.44(3) .
C1 C11 1.51(2) .
C2 C3 1.40(3) .
C2 H2A 0.9300 .
C3 C4 1.40(3) .
C3 H3A 0.9300 .
C4 C9 1.45(3) .
C4 C12 1.48(2) .
C5 C6 1.33(3) .
C5 C9 1.45(3) .
C5 H5A 0.9300 .
C6 C7 1.40(3) .
C6 H6A 0.9300 .
C7 C8 1.35(3) .
C7 H7A 0.9300 .
C8 C10 1.44(3) .
C8 H8A 0.9300 .
C9 C10 1.42(3) .
C13 C14 1.35(4) .
C13 C22 1.38(4) .
C13 C23 1.53(3) .
C14 C15 1.46(4) .
C14 H14A 0.9300 .
C15 C16 1.30(5) .
C15 H15A 0.9300 .
C16 C21 1.40(5) .
C16 C24 1.54(4) .
C17 C21 1.40(5) .
C17 C18 1.43(6) .
C17 H17A 0.9300 .
C18 C19 1.33(5) .
C18 H18A 0.9300 .
C19 C20 1.36(4) .
C19 H19A 0.9300 .
C20 C22 1.38(4) .
C20 H20A 0.9300 .
C21 C22 1.48(3) .
U2 O19 1.662(19) .
U2 O20 1.90(2) .
U2 O16 2.436(14) .
U2 O12 2.455(12) .
U2 O14 2.456(11) 4_545
U2 O13 2.462(13) 4_545
U2 O15 2.486(12) .
U2 O11 2.489(11) .
U2 C47 2.837(17) .
U2 C36 2.836(16) 4_545
U2 C35 2.865(17) .
O11 C35 1.24(2) .
O12 C35 1.29(2) .
O13 C36 1.24(2) .
O14 C36 1.27(2) .
O15 C47 1.25(2) .
O16 C47 1.26(2) .
O17 C48 1.34(3) .
O17 H17 0.9498 .
O18 C48 1.21(3) .
C25 C26 1.40(3) .
C25 C34 1.44(3) .
C25 C35 1.49(2) .
C26 C27 1.41(3) .
C26 H26A 0.9300 .
C27 C28 1.36(3) .
C27 H27A 0.9300 .
C28 C33 1.45(3) .
C28 C36 1.49(2) .
C29 C30 1.33(3) .
C29 C33 1.43(3) .
C29 H29A 0.9300 .
C30 C31 1.37(4) .
C30 H30A 0.9300 .
C31 C32 1.36(4) .
C31 H31A 0.9300 .
C32 C34 1.42(3) .
C32 H32A 0.9300 .
C33 C34 1.43(3) .
C37 C38 1.36(3) .
C37 C46 1.46(3) .
C37 C47 1.50(2) .
C38 C39 1.38(3) .
C38 H38A 0.9300 .
C39 C40 1.42(4) .
C39 H39A 0.9300 .
C40 C45 1.44(4) .
C40 C48 1.48(3) .
C41 C45 1.37(4) .
C41 C42 1.40(5) .
C41 H41A 0.9300 .
C42 C43 1.39(5) .
C42 H42A 0.9300 .
C43 C44 1.35(4) .
C43 H43A 0.9300 .
C44 C46 1.40(3) .
C44 H44A 0.9300 .
C45 C46 1.43(3) .
N1 C50 1.29(7) .
N1 C51 1.37(7) .
N1 H1A 0.8600 .
N2 C59 1.24(4) .
N2 C60 1.29(4) .
N2 H2B 0.8600 .
C49 C50 1.33(7) .
C49 C53 1.40(5) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 C52 1.37(7) .
C51 H51A 0.9300 .
C52 C53 1.36(4) .
C52 H52A 0.9300 .
C53 C54 1.63(5) .
C54 C55 1.57(4) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.38(5) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.52(5) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C61 1.32(4) .
C57 C58 1.32(4) .
C58 C59 1.38(5) .
C58 H58A 0.9300 .
C59 H59A 0.9300 .
C60 C61 1.43(5) .
C60 H60A 0.9300 .
C61 H61A 0.9300 .
O21 H211 0.8521 .
O21 H212 0.8483 .
O22 H221 0.8400 .
O22 H222 0.8401 .
