#------------------------------------------------------------------------------
#$Date: 2021-11-23 10:34:50 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/02/4080271.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_4080271
loop_
_publ_author_name
'Vlaisavljevich, Bess'
'Diaconescu, Paula L.'
'Lukens, Wayne L.'
'Gagliardi, Laura'
'Cummins, Christopher C.'
_publ_section_title
;
 Investigations of the Electronic Structure of Arene-Bridged Diuranium
 Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1341
_journal_paper_doi               10.1021/om3010367
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C58 H80 N3 O U, 3/2(C4 H10 O)'
_chemical_formula_sum            'C64 H95 N3 O2.5 U'
_chemical_formula_weight         1184.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.1480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.3194(7)
_cell_length_b                   11.5899(2)
_cell_length_c                   24.0370(3)
_cell_measurement_temperature    201(2)
_cell_volume                     11756.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23522
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.2929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+205.1521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                7399
_reflns_number_total             8404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010367_si_003.cif
_cod_data_source_block           2b-THF
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H190 N6 O5 U2'
_cod_original_formula_weight         2368.92
_cod_original_formula_moiety         '2(C58 H80 N3 O U), 3(C4 H10 O)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4080271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.120362(7) 0.35459(3) 0.114981(13) 0.02667(12) Uani 1 1 d .
N1 N 0.11735(16) 0.3637(6) 0.2078(3) 0.0322(16) Uani 1 1 d .
C29 C 0.17033(19) 0.1326(8) 0.2096(4) 0.034(2) Uani 1 1 d .
H29A H 0.1612 0.1953 0.2235 0.041 Uiso 1 1 calc R
H29B H 0.1526 0.0859 0.1775 0.041 Uiso 1 1 calc R
C31 C 0.05861(17) 0.3630(7) 0.0029(4) 0.0248(17) Uani 1 1 d .
C37 C 0.0684(4) 0.1503(10) 0.0018(7) 0.0818(13) Uani 1 1 d .
C21 C 0.17283(19) 0.2981(7) 0.0777(4) 0.0293(19) Uani 1 1 d .
N2 N 0.16570(15) 0.2554(6) 0.1237(3) 0.0306(16) Uani 1 1 d .
N3 N 0.07603(15) 0.2634(5) 0.0327(3) 0.0275(15) Uani 1 1 d .
C36 C 0.05295(18) 0.4416(7) 0.0413(4) 0.0295(18) Uani 1 1 d .
H36A H 0.0594 0.4200 0.0840 0.035 Uiso 1 1 calc R
C110 C 0.0860(2) 0.1928(7) 0.1925(4) 0.034(2) Uani 1 1 d .
H11A H 0.1029 0.1455 0.1920 0.041 Uiso 1 1 calc R
H11B H 0.0715 0.2185 0.1484 0.041 Uiso 1 1 calc R
C35 C 0.03853(18) 0.5485(7) 0.0204(4) 0.032(2) Uani 1 1 d .
C22 C 0.1471(2) 0.3290(7) 0.0180(4) 0.034(2) Uani 1 1 d .
H22A H 0.1262 0.3135 0.0103 0.041 Uiso 1 1 calc R
C32 C 0.04759(19) 0.3989(7) -0.0613(4) 0.0315(19) Uani 1 1 d .
H32A H 0.0507 0.3500 -0.0895 0.038 Uiso 1 1 calc R
C25 C 0.2076(2) 0.3702(7) 0.0366(4) 0.037(2) Uani 1 1 d .
C351 C 0.0335(2) 0.6273(7) 0.0643(4) 0.038(2) Uani 1 1 d .
H35A H 0.0231 0.6983 0.0416 0.057 Uiso 1 1 calc R
H35B H 0.0540 0.6462 0.1012 0.057 Uiso 1 1 calc R
H35C H 0.0201 0.5887 0.0788 0.057 Uiso 1 1 calc R
C34 C 0.02823(18) 0.5775(7) -0.0431(4) 0.032(2) Uani 1 1 d .
H34A H 0.0181 0.6496 -0.0591 0.038 Uiso 1 1 calc R
C216 C 0.2053(2) -0.0400(8) 0.2461(4) 0.044(2) Uani 1 1 d .
H21A H 0.1882 -0.0897 0.2145 0.053 Uiso 1 1 calc R
H21B H 0.2192 -0.0883 0.2834 0.053 Uiso 1 1 calc R
C210 C 0.2027(2) 0.0852(7) 0.1582(4) 0.034(2) Uani 1 1 d .
H21C H 0.1853 0.0369 0.1263 0.041 Uiso 1 1 calc R
H21D H 0.2149 0.1159 0.1383 0.041 Uiso 1 1 calc R
C27 C 0.18860(19) 0.1865(7) 0.1783(4) 0.0296(18) Uani 1 1 d .
C18 C 0.07409(19) 0.3703(7) 0.2360(4) 0.0320(19) Uani 1 1 d .
H18A H 0.0596 0.3994 0.1926 0.038 Uiso 1 1 calc R
H18B H 0.0835 0.4376 0.2644 0.038 Uiso 1 1 calc R
C114 C 0.0777(2) 0.2549(8) 0.3278(4) 0.041(2) Uani 1 1 d .
H11C H 0.0659 0.2081 0.3436 0.049 Uiso 1 1 calc R
H11D H 0.0869 0.3222 0.3563 0.049 Uiso 1 1 calc R
C211 C 0.2246(2) 0.0107(8) 0.2166(5) 0.044(2) Uani 1 1 d .
H21E H 0.2339 -0.0533 0.2032 0.053 Uiso 1 1 calc R
C23 C 0.1508(2) 0.3811(8) -0.0303(4) 0.041(2) Uani 1 1 d .
C33 C 0.0325(2) 0.5028(8) -0.0829(4) 0.037(2) Uani 1 1 d .
C19 C 0.12278(19) 0.2564(7) 0.3040(4) 0.0331(19) Uani 1 1 d .
H19A H 0.1404 0.2107 0.3055 0.040 Uiso 1 1 calc R
H19B H 0.1319 0.3242 0.3322 0.040 Uiso 1 1 calc R
C214 C 0.2177(2) 0.1311(9) 0.3168(4) 0.047(2) Uani 1 1 d .
H21F H 0.2085 0.1934 0.3309 0.056 Uiso 1 1 calc R
H21G H 0.2315 0.0833 0.3544 0.056 Uiso 1 1 calc R
C215 C 0.1911(2) 0.0564(8) 0.2668(4) 0.045(2) Uani 1 1 d .
H21H H 0.1781 0.0232 0.2850 0.054 Uiso 1 1 calc R
C15 C 0.1846(2) 0.5576(9) 0.3149(4) 0.045(2) Uani 1 1 d .
C28 C 0.2157(2) 0.2588(7) 0.2310(4) 0.034(2) Uani 1 1 d .
H28A H 0.2286 0.2939 0.2136 0.041 Uiso 1 1 calc R
H28B H 0.2066 0.3219 0.2446 0.041 Uiso 1 1 calc R
C11 C 0.1346(2) 0.4640(7) 0.2392(4) 0.034(2) Uani 1 1 d .
C14 C 0.1703(3) 0.6638(9) 0.2936(5) 0.056(3) Uani 1 1 d .
H14A H 0.1824 0.7316 0.3120 0.067 Uiso 1 1 calc R
C113 C 0.0552(2) 0.2960(8) 0.2599(4) 0.038(2) Uani 1 1 d .
H11E H 0.0378 0.3433 0.2597 0.045 Uiso 1 1 calc R
C16 C 0.1664(2) 0.4587(8) 0.2874(4) 0.038(2) Uani 1 1 d .
H16A H 0.1760 0.3852 0.3019 0.045 Uiso 1 1 calc R
C24 C 0.1812(2) 0.4015(8) -0.0204(4) 0.042(2) Uani 1 1 d .
H24A H 0.1840 0.4372 -0.0529 0.051 Uiso 1 1 calc R
C17 C 0.10061(19) 0.2975(7) 0.2348(4) 0.0296(19) Uani 1 1 d .
C151 C 0.2189(3) 0.5476(12) 0.3639(5) 0.071(3) Uani 1 1 d .
H15A H 0.2246 0.4659 0.3728 0.106 Uiso 1 1 calc R
H15B H 0.2226 0.5863 0.4031 0.106 Uiso 1 1 calc R
H15C H 0.2319 0.5839 0.3477 0.106 Uiso 1 1 calc R
C213 C 0.2372(2) 0.1833(9) 0.2890(4) 0.046(2) Uani 1 1 d .
H21I H 0.2546 0.2313 0.3220 0.055 Uiso 1 1 calc R
C251 C 0.2407(2) 0.3868(8) 0.0463(5) 0.046(2) Uani 1 1 d .
H25A H 0.2562 0.3601 0.0890 0.068 Uiso 1 1 calc R
H25B H 0.2442 0.4688 0.0420 0.068 Uiso 1 1 calc R
H25C H 0.2431 0.3423 0.0143 0.068 Uiso 1 1 calc R
C26 C 0.2036(2) 0.3197(7) 0.0850(4) 0.034(2) Uani 1 1 d .
H26A H 0.2218 0.2991 0.1239 0.040 Uiso 1 1 calc R
C212 C 0.2513(2) 0.0858(9) 0.2669(5) 0.053(3) Uani 1 1 d .
H21J H 0.2639 0.1195 0.2485 0.063 Uiso 1 1 calc R
H21K H 0.2655 0.0376 0.3038 0.063 Uiso 1 1 calc R
C13 C 0.1388(3) 0.6755(9) 0.2464(6) 0.056(3) Uani 1 1 d .
C331 C 0.0206(3) 0.5356(10) -0.1526(5) 0.059(3) Uani 1 1 d .
H33A H 0.0105 0.6117 -0.1610 0.089 Uiso 1 1 calc R
H33B H 0.0052 0.4782 -0.1804 0.089 Uiso 1 1 calc R
H33C H 0.0385 0.5379 -0.1610 0.089 Uiso 1 1 calc R
C115 C 0.1043(2) 0.1823(8) 0.3280(4) 0.041(2) Uani 1 1 d .
H11F H 0.1190 0.1555 0.3724 0.049 Uiso 1 1 calc R
C12 C 0.1211(2) 0.5740(8) 0.2201(4) 0.040(2) Uani 1 1 d .
H12A H 0.0994 0.5802 0.1887 0.049 Uiso 1 1 calc R
C231 C 0.1219(3) 0.4073(11) -0.0948(5) 0.066(3) Uani 1 1 d .
H23A H 0.1026 0.3879 -0.0934 0.099 Uiso 1 1 calc R
H23B H 0.1230 0.3612 -0.1280 0.099 Uiso 1 1 calc R
H23C H 0.1217 0.4895 -0.1046 0.099 Uiso 1 1 calc R
C112 C 0.0411(2) 0.1916(9) 0.2167(5) 0.047(2) Uani 1 1 d .
H11G H 0.0288 0.1451 0.2315 0.057 Uiso 1 1 calc R
H11H H 0.0265 0.2178 0.1727 0.057 Uiso 1 1 calc R
C116 C 0.0901(2) 0.0763(8) 0.2839(4) 0.048(2) Uani 1 1 d .
H11I H 0.1072 0.0303 0.2834 0.057 Uiso 1 1 calc R
H11J H 0.0788 0.0267 0.2999 0.057 Uiso 1 1 calc R
C111 C 0.0671(2) 0.1178(8) 0.2169(5) 0.045(2) Uani 1 1 d .
H11K H 0.0575 0.0499 0.1882 0.054 Uiso 1 1 calc R
C315 C 0.0681(3) 0.0060(10) -0.0782(7) 0.0818(13) Uani 1 1 d .
H31A H 0.0734 -0.0022 -0.1134 0.098 Uiso 1 1 calc R
C39 C 0.0758(3) 0.1303(9) -0.0525(6) 0.068(3) Uani 1 1 d .
H39A H 0.0985 0.1460 -0.0370 0.081 Uiso 1 1 calc R
H39B H 0.0633 0.1850 -0.0875 0.081 Uiso 1 1 calc R
C316 C 0.0880(3) -0.0768(10) -0.0262(6) 0.0818(13) Uani 1 1 d .
H31B H 0.1108 -0.0594 -0.0098 0.098 Uiso 1 1 calc R
H31C H 0.0840 -0.1567 -0.0430 0.098 Uiso 1 1 calc R
C131 C 0.1232(3) 0.7931(10) 0.2206(7) 0.085(4) Uani 1 1 d .
H13A H 0.1010 0.7816 0.1878 0.127 Uiso 1 1 calc R
H13B H 0.1345 0.8336 0.2020 0.127 Uiso 1 1 calc R
H13C H 0.1239 0.8392 0.2554 0.127 Uiso 1 1 calc R
C314 C 0.0347(3) -0.0164(10) -0.1036(6) 0.0818(13) Uani 1 1 d .
H31D H 0.0299 -0.0962 -0.1203 0.098 Uiso 1 1 calc R
H31E H 0.0224 0.0370 -0.1395 0.098 Uiso 1 1 calc R
C38 C 0.0339(3) 0.1217(10) -0.0231(7) 0.0818(13) Uani 1 1 d .
H38A H 0.0206 0.1807 -0.0546 0.098 Uiso 1 1 calc R
H38B H 0.0291 0.1236 0.0125 0.098 Uiso 1 1 calc R
C311 C 0.0796(3) -0.0651(10) 0.0284(7) 0.0818(13) Uani 1 1 d .
H31F H 0.0911 -0.1229 0.0630 0.098 Uiso 1 1 calc R
C310 C 0.0891(3) 0.0629(10) 0.0532(6) 0.0818(13) Uani 1 1 d .
H31G H 0.0866 0.0743 0.0914 0.098 Uiso 1 1 calc R
H31H H 0.1116 0.0760 0.0658 0.098 Uiso 1 1 calc R
C313 C 0.0254(4) -0.0015(10) -0.0554(6) 0.0818(13) Uani 1 1 d .
H31I H 0.0021 -0.0157 -0.0744 0.098 Uiso 1 1 calc R
C312 C 0.0425(3) -0.0773(10) -0.0022(6) 0.0818(13) Uani 1 1 d .
H31J H 0.0364 -0.1580 -0.0164 0.098 Uiso 1 1 calc R
H31K H 0.0363 -0.0606 0.0307 0.098 Uiso 1 1 calc R
O1 O 0.13237(13) 0.5513(5) 0.0911(3) 0.0392(14) Uani 1 1 d .
C444 C 0.1160(2) 0.6155(8) 0.0325(5) 0.049(3) Uani 1 1 d .
H44A H 0.1020 0.6747 0.0356 0.058 Uiso 1 1 calc R
H44B H 0.1030 0.5635 -0.0036 0.058 Uiso 1 1 calc R
C441 C 0.1646(3) 0.5920(12) 0.1291(6) 0.080(3) Uani 1 1 d .
H44C H 0.1800 0.5303 0.1348 0.096 Uiso 1 1 calc R
H44D H 0.1685 0.6179 0.1716 0.096 Uiso 1 1 calc R
O2 O 0.0000 0.2579(13) -0.2500 0.149(8) Uani 1 2 d S
C443 C 0.1419(3) 0.6714(10) 0.0239(6) 0.069(3) Uani 1 1 d .
H44E H 0.1348 0.7456 0.0008 0.082 Uiso 1 1 calc R
H44F H 0.1493 0.6199 0.0010 0.082 Uiso 1 1 calc R
C353 C 0.0219(4) 0.2107(16) -0.2561(9) 0.117(6) Uani 1 1 d D
H35D H 0.0113 0.1606 -0.2941 0.140 Uiso 1 1 calc R
H35G H 0.0329 0.1584 -0.2191 0.140 Uiso 1 1 calc R
O3 O 0.1847(4) 0.9156(15) -0.0399(9) 0.195(9) Uani 1 1 d .
C442 C 0.1674(3) 0.6894(12) 0.0925(6) 0.080(3) Uani 1 1 d .
H44G H 0.1886 0.6902 0.0958 0.096 Uiso 1 1 calc R
H44H H 0.1641 0.7636 0.1089 0.096 Uiso 1 1 calc R
C464 C 0.2057(4) 0.7299(17) -0.0215(10) 0.129(7) Uani 1 1 d .
H46A H 0.2236 0.6918 0.0145 0.194 Uiso 1 1 calc R
H46B H 0.2087 0.7263 -0.0590 0.194 Uiso 1 1 calc R
H46C H 0.1860 0.6908 -0.0308 0.194 Uiso 1 1 calc R
C462 C 0.1821(5) 1.0337(16) -0.0255(10) 0.123(6) Uani 1 1 d .
H46D H 0.2034 1.0675 0.0007 0.148 Uiso 1 1 calc R
H46E H 0.1704 1.0391 -0.0014 0.148 Uiso 1 1 calc R
C463 C 0.2041(6) 0.854(2) -0.0049(14) 0.182(12) Uani 1 1 d .
H46F H 0.2027 0.8543 0.0348 0.218 Uiso 1 1 calc R
H46I H 0.2248 0.8899 0.0056 0.218 Uiso 1 1 calc R
C461 C 0.1654(5) 1.0945(16) -0.0848(10) 0.147(8) Uani 1 1 d .
H46G H 0.1632 1.1758 -0.0764 0.221 Uiso 1 1 calc R
H46J H 0.1444 1.0603 -0.1103 0.221 Uiso 1 1 calc R
H46H H 0.1773 1.0891 -0.1080 0.221 Uiso 1 1 calc R
C354 C 0.0461(5) 0.270(2) -0.2617(15) 0.213(14) Uani 1 1 d D
H35H H 0.0603 0.2139 -0.2656 0.320 Uiso 1 1 calc R
H35E H 0.0583 0.3178 -0.2239 0.320 Uiso 1 1 calc R
H35F H 0.0366 0.3192 -0.2997 0.320 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 0.0000 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'
U U -9.6767 9.6646 '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'
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
N1 U1 N3 112.0(2) .
N1 U1 N2 115.0(2) .
N3 U1 N2 106.2(2) .
N1 U1 O1 108.2(2) .
N3 U1 O1 116.0(2) .
N2 U1 O1 98.9(2) .
N1 U1 C31 112.2(2) .
N3 U1 C31 28.8(2) .
N2 U1 C31 125.7(2) .
O1 U1 C31 90.3(2) .
N1 U1 C11 27.2(2) .
N3 U1 C11 134.7(2) .
N2 U1 C11 111.0(2) .
O1 U1 C11 82.9(2) .
C31 U1 C11 123.2(2) .
N1 U1 C36 89.7(2) .
N3 U1 C36 51.3(2) .
N2 U1 C36 153.0(2) .
O1 U1 C36 82.2(2) .
C31 U1 C36 27.6(2) .
C11 U1 C36 95.9(2) .
C11 N1 C17 120.0(6) .
C11 N1 U1 104.7(5) .
C17 N1 U1 135.1(5) .
C215 C29 C27 113.1(7) .
N3 C31 C36 117.1(7) .
N3 C31 C32 127.4(7) .
C36 C31 C32 115.4(7) .
N3 C31 U1 53.5(3) .
C36 C31 U1 81.6(4) .
C32 C31 U1 133.7(5) .
N3 C37 C38 110.8(10) .
N3 C37 C39 117.5(11) .
C38 C37 C39 107.5(11) .
N3 C37 C310 106.2(10) .
C38 C37 C310 109.6(12) .
C39 C37 C310 104.9(11) .
N2 C21 C22 117.4(7) .
N2 C21 C26 127.2(7) .
C22 C21 C26 115.3(7) .
C21 N2 C27 121.9(6) .
C21 N2 U1 109.1(5) .
C27 N2 U1 126.8(5) .
C31 N3 C37 122.5(8) .
C31 N3 U1 97.7(4) .
C37 N3 U1 137.2(7) .
C35 C36 C31 124.1(8) .
C35 C36 U1 135.8(5) .
C31 C36 U1 70.9(4) .
C17 C110 C111 111.1(7) .
C36 C35 C34 117.3(8) .
C36 C35 C351 120.8(8) .
C34 C35 C351 121.9(7) .
C23 C22 C21 123.4(8) .
C33 C32 C31 121.0(8) .
C24 C25 C26 120.0(8) .
C24 C25 C251 120.8(8) .
C26 C25 C251 119.3(8) .
C33 C34 C35 120.9(7) .
C215 C216 C211 110.0(7) .
C211 C210 C27 110.5(7) .
N2 C27 C29 107.0(6) .
N2 C27 C210 112.8(6) .
C29 C27 C210 106.7(7) .
N2 C27 C28 113.9(7) .
C29 C27 C28 106.1(6) .
C210 C27 C28 109.8(7) .
C17 C18 C113 110.2(7) .
C113 C114 C115 109.5(7) .
C216 C211 C212 108.7(8) .
C216 C211 C210 109.4(7) .
C212 C211 C210 109.8(7) .
C24 C23 C22 119.0(8) .
C24 C23 C231 120.4(8) .
C22 C23 C231 120.5(8) .
C32 C33 C34 121.3(8) .
C32 C33 C331 118.7(8) .
C34 C33 C331 120.0(8) .
C115 C19 C17 110.5(7) .
C213 C214 C215 110.0(7) .
C216 C215 C29 109.6(7) .
C216 C215 C214 109.4(8) .
C29 C215 C214 108.2(8) .
C14 C15 C16 118.1(9) .
C14 C15 C151 121.4(10) .
C16 C15 C151 120.4(10) .
C213 C28 C27 111.1(7) .
C16 C11 C12 117.3(8) .
C16 C11 N1 121.9(8) .
C12 C11 N1 120.7(8) .
C16 C11 U1 115.5(6) .
C12 C11 U1 102.4(5) .
N1 C11 U1 48.1(4) .
C15 C14 C13 122.6(9) .
C112 C113 C114 109.2(8) .
C112 C113 C18 109.6(7) .
C114 C113 C18 109.1(7) .
C15 C16 C11 122.4(9) .
C25 C24 C23 120.6(8) .
N1 C17 C110 107.4(6) .
N1 C17 C18 111.2(7) .
C110 C17 C18 109.2(7) .
N1 C17 C19 113.0(7) .
C110 C17 C19 109.0(7) .
C18 C17 C19 107.1(6) .
C214 C213 C28 109.7(8) .
C214 C213 C212 109.4(8) .
C28 C213 C212 108.6(7) .
C25 C26 C21 121.8(8) .
C211 C212 C213 110.0(8) .
C14 C13 C12 118.0(10) .
C14 C13 C131 122.9(10) .
C12 C13 C131 119.1(10) .
C114 C115 C19 109.3(7) .
C114 C115 C116 109.8(8) .
C19 C115 C116 109.4(7) .
C11 C12 C13 121.6(9) .
C111 C112 C113 110.6(8) .
C111 C116 C115 109.1(8) .
C112 C111 C116 110.9(8) .
C112 C111 C110 108.4(8) .
C116 C111 C110 108.4(8) .
C314 C315 C316 111.8(13) .
C314 C315 C39 109.9(11) .
C316 C315 C39 109.5(11) .
C37 C39 C315 111.9(10) .
C315 C316 C311 108.7(11) .
C315 C314 C313 111.1(12) .
C37 C38 C313 111.4(11) .
C316 C311 C312 107.7(11) .
C316 C311 C310 104.7(11) .
C312 C311 C310 108.3(10) .
C37 C310 C311 111.1(11) .
C312 C313 C314 111.9(12) .
C312 C313 C38 102.4(10) .
C314 C313 C38 113.2(12) .
C313 C312 C311 113.0(13) .
C444 O1 C441 111.0(7) .
C444 O1 U1 128.3(5) .
C441 O1 U1 117.0(6) .
O1 C444 C443 104.9(8) .
O1 C441 C442 104.8(9) .
C353 O2 C353 129(2) 2_554
C444 C443 C442 101.4(10) .
O2 C353 C354 125.4(18) .
C463 O3 C462 123(2) .
C441 C442 C443 106.3(9) .
O3 C462 C461 107.6(16) .
O3 C463 C464 122(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N1 2.309(7) .
U1 N3 2.343(6) .
U1 N2 2.391(6) .
U1 O1 2.487(6) .
U1 C31 2.888(7) .
U1 C11 2.999(8) .
U1 C36 3.024(8) .
N1 C11 1.416(11) .
N1 C17 1.474(10) .
C29 C215 1.527(12) .
C29 C27 1.544(11) .
C31 N3 1.402(10) .
C31 C36 1.415(11) .
C31 C32 1.426(11) .
C37 N3 1.463(12) .
C37 C38 1.509(19) .
C37 C39 1.528(17) .
C37 C310 1.533(18) .
C21 N2 1.400(10) .
C21 C22 1.413(12) .
C21 C26 1.431(11) .
N2 C27 1.472(10) .
C36 C35 1.389(11) .
C110 C17 1.518(11) .
C110 C111 1.564(12) .
C35 C34 1.397(12) .
C35 C351 1.502(12) .
C22 C23 1.394(12) .
C32 C33 1.371(12) .
C25 C24 1.390(13) .
C25 C26 1.397(12) .
C25 C251 1.512(12) .
C34 C33 1.378(12) .
C216 C215 1.518(13) .
C216 C211 1.535(13) .
C210 C211 1.547(12) .
C210 C27 1.547(11) .
C27 C28 1.552(11) .
C18 C17 1.546(11) .
C18 C113 1.554(12) .
C114 C113 1.530(12) .
C114 C115 1.535(13) .
C211 C212 1.537(13) .
C23 C24 1.390(13) .
C23 C231 1.529(13) .
C33 C331 1.531(13) .
C19 C115 1.538(12) .
C19 C17 1.552(11) .
C214 C213 1.521(13) .
C214 C215 1.531(13) .
C15 C14 1.382(15) .
C15 C16 1.398(13) .
C15 C151 1.499(14) .
C28 C213 1.541(12) .
C11 C16 1.404(12) .
C11 C12 1.405(12) .
C14 C13 1.392(15) .
C113 C112 1.523(13) .
C213 C212 1.542(14) .
C13 C12 1.411(13) .
C13 C131 1.536(15) .
C115 C116 1.548(13) .
C112 C111 1.519(14) .
C116 C111 1.520(13) .
C315 C314 1.441(18) .
C315 C316 1.496(18) .
C315 C39 1.540(14) .
C316 C311 1.559(18) .
C314 C313 1.445(18) .
C38 C313 1.582(14) .
C311 C312 1.578(18) .
C311 C310 1.581(15) .
C313 C312 1.436(18) .
O1 C444 1.443(11) .
O1 C441 1.449(12) .
C444 C443 1.511(14) .
C441 C442 1.476(17) .
O2 C353 1.261(18) 2_554
O2 C353 1.261(18) .
C443 C442 1.518(16) .
C353 C354 1.421(15) .
O3 C463 1.15(2) .
O3 C462 1.43(2) .
C464 C463 1.51(3) .
C462 C461 1.43(2) .
