#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112137.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_7112137
loop_
_publ_author_name
'Lei Mei'
'Qun-yan Wu'
'Cai-ming Liu'
'Yu-liang Zhao'
'Zhi-fang Chai'
'Wei-qun Shi'
_publ_section_title
;
 The first case of an actinide polyrotaxane incorporating cucurbituril: a
 unique 'dragon-like' twist induced by a specific coordination pattern of
 uranium
;
_journal_name_full               Chem.Commun.
_journal_page_first              3612
_journal_paper_doi               10.1039/C4CC00690A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C56 H62 N26 O20 U'
_chemical_formula_weight         1657.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 115.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.887(3)
_cell_length_b                   19.363(4)
_cell_length_c                   25.334(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5704(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15963
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.955
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3327
_refine_diff_density_max         3.059
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                4905
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00690a.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112137
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.26154(7) -0.11973(4) 0.25179(3) 0.0526(4) Uani 1 1 d .
C1 C 0.367(2) 0.0023(12) 0.2924(9) 0.050(5) Uani 1 1 d .
C2 C 0.4349(11) 0.0676(6) 0.3056(6) 0.057(6) Uani 1 1 d G
C3 C 0.3851(10) 0.1269(8) 0.2739(6) 0.089(8) Uani 1 1 d GU
H3A H 0.3096 0.1258 0.2452 0.107 Uiso 1 1 calc R
C4 C 0.4481(13) 0.1878(6) 0.2851(7) 0.074(7) Uani 1 1 d GU
H4A H 0.4148 0.2275 0.2639 0.089 Uiso 1 1 calc R
C5 C 0.5609(12) 0.1894(7) 0.3279(7) 0.090(9) Uani 1 1 d G
H5A H 0.6030 0.2302 0.3354 0.107 Uiso 1 1 calc R
C6 C 0.6107(9) 0.1301(8) 0.3596(6) 0.060(6) Uani 1 1 d GU
C7 C 0.5477(12) 0.0692(7) 0.3485(6) 0.085(8) Uani 1 1 d G
H7A H 0.5810 0.0295 0.3697 0.103 Uiso 1 1 calc R
C8 C 0.7363(19) 0.1403(12) 0.4037(11) 0.066(6) Uani 1 1 d U
H8A H 0.7768 0.1683 0.3868 0.080 Uiso 1 1 calc R
H8B H 0.7407 0.1631 0.4387 0.080 Uiso 1 1 calc R
C9 C 0.8984(11) 0.0695(8) 0.4628(6) 0.033(4) Uani 1 1 d D
H9A H 0.9494 0.0957 0.4513 0.039 Uiso 1 1 calc R
H9B H 0.8994 0.0912 0.4975 0.039 Uiso 1 1 calc R
C10 C 0.9428(15) 0.0018(8) 0.4776(8) 0.037(4) Uani 1 1 d .
H10A H 0.9404 -0.0204 0.4428 0.044 Uiso 1 1 calc R
H10B H 0.8930 -0.0241 0.4902 0.044 Uiso 1 1 calc R
C11 C 0.0817(18) -0.2332(12) 0.2278(12) 0.069(7) Uani 1 1 d .
C12 C -0.0398(6) -0.2298(6) 0.2061(4) 0.044(5) Uani 1 1 d G
C13 C -0.0913(8) -0.2655(6) 0.2362(4) 0.039(4) Uani 1 1 d G
H13A H -0.0460 -0.2876 0.2712 0.047 Uiso 1 1 calc R
C14 C -0.2104(8) -0.2683(6) 0.2138(5) 0.045(5) Uani 1 1 d G
H14A H -0.2449 -0.2922 0.2339 0.054 Uiso 1 1 calc R
C15 C -0.2781(6) -0.2353(6) 0.1614(5) 0.046(5) Uani 1 1 d G
H15A H -0.3578 -0.2372 0.1464 0.055 Uiso 1 1 calc R
C16 C -0.2266(8) -0.1996(5) 0.1314(4) 0.031(4) Uani 1 1 d G
C17 C -0.1075(9) -0.1968(5) 0.1538(4) 0.037(4) Uani 1 1 d G
H17A H -0.0730 -0.1729 0.1337 0.045 Uiso 1 1 calc R
C18 C -0.2942(14) -0.1697(8) 0.0770(6) 0.031(4) Uani 1 1 d .
H18A H -0.3575 -0.2004 0.0547 0.038 Uiso 1 1 calc R
H18B H -0.2482 -0.1638 0.0554 0.038 Uiso 1 1 calc R
C19 C -0.4156(14) -0.0772(9) 0.0282(7) 0.034(4) Uani 1 1 d .
H19A H -0.3761 -0.0753 0.0032 0.041 Uiso 1 1 calc R
H19C H -0.4797 -0.1089 0.0104 0.041 Uiso 1 1 calc R
C20 C -0.4588(13) -0.0117(9) 0.0302(7) 0.028(4) Uani 1 1 d .
H20B H -0.3958 0.0209 0.0467 0.033 Uiso 1 1 calc R
H20C H -0.4982 -0.0128 0.0553 0.033 Uiso 1 1 calc R
C21 C 0.5784(14) 0.0949(12) -0.1206(8) 0.043(5) Uani 1 1 d .
C22 C 0.7161(18) 0.1735(7) -0.0538(6) 0.047(5) Uani 1 1 d D
H22A H 0.7866 0.1874 -0.0559 0.056 Uiso 1 1 calc R
H22B H 0.6568 0.2067 -0.0758 0.056 Uiso 1 1 calc R
C23 C 0.6654(16) 0.1997(9) 0.0243(9) 0.039(4) Uani 1 1 d .
C24 C 0.6609(14) 0.2246(8) 0.1156(8) 0.047(5) Uani 1 1 d D
H24A H 0.7215 0.2445 0.1504 0.057 Uiso 1 1 calc R
H24B H 0.6083 0.2613 0.0942 0.057 Uiso 1 1 calc R
C25 C 0.4865(16) 0.1714(10) 0.1066(9) 0.042(5) Uani 1 1 d U
C26 C 0.3473(15) 0.1138(9) 0.1245(8) 0.041(4) Uani 1 1 d U
H26B H 0.3017 0.1509 0.0995 0.049 Uiso 1 1 calc R
H26C H 0.3371 0.1154 0.1603 0.049 Uiso 1 1 calc R
C27 C 0.6888(13) 0.0088(10) -0.1280(7) 0.037(4) Uani 1 1 d .
H27A H 0.7124 0.0021 -0.1596 0.044 Uiso 1 1 calc R
C28 C 0.7628(12) 0.0585(7) -0.0841(6) 0.032(4) Uani 1 1 d D
H28A H 0.8178 0.0812 -0.0957 0.039 Uiso 1 1 calc R
C29 C 0.8385(12) 0.1493(6) 0.0527(6) 0.042(5) Uani 1 1 d D
H29A H 0.9060 0.1735 0.0537 0.051 Uiso 1 1 calc R
C30 C 0.8214(11) 0.1623(6) 0.1033(7) 0.030(4) Uani 1 1 d D
H30A H 0.8821 0.1903 0.1328 0.036 Uiso 1 1 calc R
C31 C 0.6520(14) 0.1357(11) 0.1835(7) 0.048(6) Uani 1 1 d .
H31A H 0.6967 0.1651 0.2172 0.058 Uiso 1 1 calc R
C32 C 0.5510(15) 0.1059(11) 0.1873(7) 0.047(5) Uani 1 1 d U
H32A H 0.5446 0.1215 0.2226 0.056 Uiso 1 1 calc R
C33 C 0.7834(13) -0.0497(9) -0.0424(7) 0.025(3) Uani 1 1 d U
C34 C 0.8976(14) 0.0418(9) 0.0181(7) 0.034(4) Uani 1 1 d .
H34A H 0.9467 0.0737 0.0099 0.041 Uiso 1 1 calc R
H34B H 0.9458 0.0047 0.0419 0.041 Uiso 1 1 calc R
C35 C 0.8354(12) 0.0446(9) 0.0947(6) 0.021(3) Uani 1 1 d U
C36 C 0.8246(9) 0.0840(9) 0.1810(5) 0.026(4) Uani 1 1 d D
H36A H 0.8697 0.0428 0.1976 0.031 Uiso 1 1 calc R
H36B H 0.8647 0.1231 0.2051 0.031 Uiso 1 1 calc R
C37 C 0.6780(14) 0.0177(10) 0.1842(7) 0.026(4) Uani 1 1 d U
C38 C 0.5131(15) -0.0201(10) 0.1988(7) 0.042(5) Uani 1 1 d .
H38A H 0.5632 -0.0597 0.2147 0.050 Uiso 1 1 calc R
H38B H 0.4859 -0.0057 0.2273 0.050 Uiso 1 1 calc R
C39 C -0.171(2) 0.3969(12) 0.0832(13) 0.063(7) Uani 1 1 d .
C40 C -0.0375(19) 0.3090(10) 0.1116(10) 0.054(5) Uani 1 1 d U
H40A H -0.0140 0.2833 0.1478 0.065 Uiso 1 1 calc R
H40B H -0.1020 0.2847 0.0818 0.065 Uiso 1 1 calc R
C41 C 0.0488(16) 0.2849(9) 0.0452(8) 0.035(4) Uani 1 1 d U
C42 C 0.1625(16) 0.2554(7) -0.0027(6) 0.041(4) Uani 1 1 d DU
H42A H 0.2309 0.2268 0.0128 0.049 Uiso 1 1 calc R
H42B H 0.0985 0.2271 -0.0283 0.049 Uiso 1 1 calc R
C43 C 0.0897(16) 0.3352(9) -0.0849(7) 0.035(4) Uani 1 1 d U
C44 C 0.0695(14) 0.4060(7) -0.1661(5) 0.043(5) Uani 1 1 d D
H44A H 0.1165 0.4064 -0.1874 0.051 Uiso 1 1 calc R
H44B H 0.0038 0.3763 -0.1868 0.051 Uiso 1 1 calc R
C45 C -0.0235(19) 0.4131(9) 0.1711(7) 0.044(5) Uani 1 1 d .
H45A H -0.0142 0.3847 0.2048 0.053 Uiso 1 1 calc R
C46 C 0.1718(12) 0.3082(7) 0.1379(7) 0.044(5) Uani 1 1 d DU
H46A H 0.1895 0.2739 0.1690 0.053 Uiso 1 1 calc R
C47 C 0.2330(13) 0.2974(9) 0.1001(6) 0.059(6) Uani 1 1 d D
H47A H 0.2898 0.2601 0.1146 0.070 Uiso 1 1 calc R
C48 C 0.2861(13) 0.3412(8) -0.0267(7) 0.044(5) Uani 1 1 d DU
H48A H 0.3457 0.3075 -0.0227 0.053 Uiso 1 1 calc R
C49 C 0.2537(15) 0.3868(9) -0.0770(8) 0.037(4) Uani 1 1 d U
H49A H 0.2930 0.3738 -0.1011 0.045 Uiso 1 1 calc R
C50 C 0.0989(13) 0.5331(8) -0.1637(6) 0.042(5) Uani 1 1 d D
H50A H 0.1246 0.5307 -0.1948 0.050 Uiso 1 1 calc R
C51 C 0.0778(14) 0.5117(8) 0.1761(7) 0.025(3) Uani 1 1 d U
C52 C 0.1909(14) 0.4097(9) 0.2037(6) 0.048(5) Uani 1 1 d D
H52A H 0.1936 0.3755 0.2322 0.058 Uiso 1 1 calc R
H52B H 0.2504 0.4437 0.2234 0.058 Uiso 1 1 calc R
C53 C 0.2663(17) 0.4023(11) 0.1394(9) 0.042(5) Uani 1 1 d U
C54 C 0.3730(14) 0.3722(10) 0.0794(6) 0.062(7) Uani 1 1 d D
H54A H 0.4161 0.3297 0.0842 0.074 Uiso 1 1 calc R
H54B H 0.4258 0.4077 0.1029 0.074 Uiso 1 1 calc R
C55 C 0.3299(16) 0.4539(14) 0.0049(8) 0.049(5) Uani 1 1 d .
C56 C 0.2980(14) 0.5118(9) -0.0832(7) 0.058(7) Uani 1 1 d D
H56A H 0.3575 0.5415 -0.0558 0.070 Uiso 1 1 calc R
H56B H 0.3198 0.4989 -0.1140 0.070 Uiso 1 1 calc R
N1 N 0.5793(11) 0.0394(8) -0.1481(5) 0.032(3) Uani 1 1 d .
N2 N 0.6826(12) 0.1058(6) -0.0791(6) 0.040(4) Uani 1 1 d D
N3 N 0.7335(11) 0.1732(7) 0.0059(5) 0.040(4) Uani 1 1 d D
N4 N 0.7096(10) 0.1943(7) 0.0798(5) 0.032(3) Uani 1 1 d D
N5 N 0.6007(12) 0.1734(7) 0.1321(6) 0.036(4) Uani 1 1 d D
N6 N 0.4593(11) 0.1263(8) 0.1382(6) 0.041(4) Uani 1 1 d U
N7 N 0.5761(11) 0.0336(9) 0.1899(5) 0.038(4) Uani 1 1 d .
N8 N 0.7143(9) 0.0772(7) 0.1807(5) 0.030(3) Uani 1 1 d D
N9 N 0.8130(11) 0.0940(6) 0.1225(5) 0.033(3) Uani 1 1 d D
N10 N 0.8489(11) 0.0761(6) 0.0500(5) 0.025(3) Uani 1 1 d D
N11 N 0.8181(10) 0.0143(7) -0.0341(5) 0.032(3) Uani 1 1 d D
N12 N 0.6963(11) -0.0521(8) -0.0970(5) 0.033(3) Uani 1 1 d .
N13 N -0.0754(16) 0.3756(8) 0.1196(8) 0.052(4) Uani 1 1 d U
N14 N 0.0307(12) 0.4748(5) -0.1632(6) 0.035(4) Uani 1 1 d D
N15 N 0.0541(12) 0.3090(6) 0.0953(6) 0.040(4) Uani 1 1 d D
N16 N 0.1398(11) 0.2808(7) 0.0452(5) 0.037(3) Uani 1 1 d DU
N17 N 0.1786(10) 0.3112(7) -0.0355(5) 0.042(4) Uani 1 1 d D
N18 N 0.1360(10) 0.3793(7) -0.1077(5) 0.032(3) Uani 1 1 d D
N19 N 0.0805(12) 0.4426(8) 0.1791(6) 0.045(4) Uani 1 1 d D
N20 N 0.1906(12) 0.5475(7) -0.1075(5) 0.048(5) Uani 1 1 d D
N21 N 0.2113(14) 0.3768(7) 0.1581(5) 0.054(5) Uani 1 1 d DU
N22 N 0.2843(13) 0.3621(7) 0.0985(6) 0.045(4) Uani 1 1 d DU
N23 N 0.3222(13) 0.3925(9) 0.0186(5) 0.057(5) Uani 1 1 d D
N24 N 0.2858(12) 0.4514(8) -0.0538(6) 0.045(4) Uani 1 1 d D
N25 N 0.7844(11) 0.0740(8) 0.4170(6) 0.046(4) Uani 1 1 d DU
H25A H 0.7473 0.0380 0.3986 0.055 Uiso 1 1 calc R
N26 N -0.3388(11) -0.1042(6) 0.0833(5) 0.024(3) Uani 1 1 d .
H26A H -0.3214 -0.0839 0.1162 0.029 Uiso 1 1 calc R
O1 O 0.2316(12) -0.1288(7) 0.3085(6) 0.059(4) Uani 1 1 d .
O2 O 0.2906(11) -0.1123(7) 0.1947(6) 0.055(4) Uani 1 1 d .
O3 O 0.4217(14) -0.0460(11) 0.3099(7) 0.077(5) Uani 1 1 d .
O4 O 0.2702(14) 0.0052(9) 0.2672(7) 0.071(4) Uani 1 1 d .
O5 O 0.1256(11) -0.1942(7) 0.2044(7) 0.056(4) Uani 1 1 d .
O6 O 0.1291(12) -0.2707(9) 0.2675(8) 0.084(6) Uani 1 1 d .
O7 O 0.5006(10) 0.1323(6) -0.1281(5) 0.036(3) Uani 1 1 d .
O8 O 0.5775(11) 0.2267(6) -0.0068(5) 0.043(3) Uani 1 1 d .
O9 O 0.4259(10) 0.2000(6) 0.0650(5) 0.041(3) Uani 1 1 d .
O10 O 0.7122(8) -0.0341(6) 0.1837(4) 0.025(2) Uani 1 1 d U
O11 O 0.8430(8) -0.0104(5) 0.1048(4) 0.021(2) Uani 1 1 d .
O12 O 0.8130(9) -0.0909(6) -0.0114(5) 0.034(3) Uani 1 1 d .
O13 O -0.2333(13) 0.3691(7) 0.0416(7) 0.063(5) Uani 1 1 d .
O14 O -0.0416(12) 0.2696(6) 0.0061(6) 0.048(3) Uani 1 1 d .
O15 O -0.0027(8) 0.3193(6) -0.1017(4) 0.028(2) Uani 1 1 d .
O16 O 0.3593(10) 0.5013(7) 0.0350(6) 0.049(3) Uani 1 1 d .
O17 O 0.3133(11) 0.4587(7) 0.1473(5) 0.054(4) Uani 1 1 d .
O18 O 0.1472(8) 0.5491(5) 0.1808(4) 0.024(2) Uani 1 1 d .
O1W O 0.0885(12) -0.0553(7) 0.1990(6) 0.063(4) Uani 1 1 d .
H1WA H 0.0414 -0.0369 0.2102 0.076 Uiso 1 1 d R
H1WB H 0.0555 -0.0616 0.1622 0.076 Uiso 1 1 d R
O2W O 0.3838(16) -0.2147(9) 0.2750(8) 0.087(5) Uani 1 1 d U
H2WA H 0.4011 -0.2459 0.3010 0.104 Uiso 1 1 d R
H2WB H 0.4525 -0.2248 0.2817 0.104 Uiso 1 1 d 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'
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
O2 U1 O1 178.9(7) . .
O2 U1 O5 90.4(6) . .
O1 U1 O5 88.6(7) . .
O2 U1 O2W 84.6(6) . .
O1 U1 O2W 94.7(6) . .
O5 U1 O2W 85.0(6) . .
O2 U1 O1W 88.5(6) . .
O1 U1 O1W 91.8(6) . .
O5 U1 O1W 72.8(5) . .
O2W U1 O1W 156.7(6) . .
O2 U1 O3 91.4(6) . .
O1 U1 O3 89.5(7) . .
O5 U1 O3 174.7(6) . .
O2W U1 O3 90.3(7) . .
O1W U1 O3 112.1(6) . .
O2 U1 O4 92.4(6) . .
O1 U1 O4 88.7(6) . .
O5 U1 O4 135.3(5) . .
O2W U1 O4 139.7(6) . .
O1W U1 O4 62.7(5) . .
O3 U1 O4 49.5(6) . .
O2 U1 C1 89.4(7) . .
O1 U1 C1 91.7(7) . .
O5 U1 C1 160.1(6) . .
O2W U1 C1 114.8(7) . .
O1W U1 C1 87.3(6) . .
O3 U1 C1 24.9(6) . .
O4 U1 C1 24.8(6) . .
O4 C1 O3 127(3) . .
O4 C1 C2 119(2) . .
O3 C1 C2 114(2) . .
O4 C1 U1 64.9(14) . .
O3 C1 U1 63.5(14) . .
C2 C1 U1 168.1(13) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.5(13) . .
C7 C2 C1 120.5(13) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C8 113.2(13) . .
C7 C6 C8 126.8(13) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
N25 C8 C6 105.9(18) . .
N25 C8 H8A 110.5 . .
C6 C8 H8A 110.5 . .
N25 C8 H8B 110.5 . .
C6 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
C10 C9 N25 115.4(14) . .
C10 C9 H9A 108.4 . .
N25 C9 H9A 108.4 . .
C10 C9 H9B 108.4 . .
N25 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
C9 C10 C10 114.8(18) . 3_756
C9 C10 H10A 108.6 . .
C10 C10 H10A 108.6 3_756 .
C9 C10 H10B 108.6 . .
C10 C10 H10B 108.6 3_756 .
H10A C10 H10B 107.6 . .
O6 C11 O5 128(2) . .
O6 C11 C12 116(2) . .
O5 C11 C12 116(2) . .
C13 C12 C17 120.0 . .
C13 C12 C11 118.2(13) . .
C17 C12 C11 121.6(13) . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 C18 120.2(10) . .
C17 C16 C18 119.7(10) . .
C16 C17 C12 120.0 . .
C16 C17 H17A 120.0 . .
C12 C17 H17A 120.0 . .
C16 C18 N26 111.4(12) . .
C16 C18 H18A 109.3 . .
N26 C18 H18A 109.3 . .
C16 C18 H18B 109.3 . .
N26 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
C20 C19 N26 114.8(13) . .
C20 C19 H19A 108.6 . .
N26 C19 H19A 108.6 . .
C20 C19 H19C 108.6 . .
N26 C19 H19C 108.6 . .
H19A C19 H19C 107.5 . .
C19 C20 C20 110.7(17) . 3_455
C19 C20 H20B 109.5 . .
C20 C20 H20B 109.5 3_455 .
C19 C20 H20C 109.5 . .
C20 C20 H20C 109.5 3_455 .
H20B C20 H20C 108.1 . .
O7 C21 N1 129.1(17) . .
O7 C21 N2 122(2) . .
N1 C21 N2 108.8(16) . .
N3 C22 N2 110.3(12) . .
N3 C22 H22A 109.6 . .
N2 C22 H22A 109.6 . .
N3 C22 H22B 109.6 . .
N2 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
O8 C23 N3 123.3(18) . .
O8 C23 N4 127.9(17) . .
N3 C23 N4 108.7(16) . .
N5 C24 N4 110.0(12) . .
N5 C24 H24A 109.7 . .
N4 C24 H24A 109.7 . .
N5 C24 H24B 109.7 . .
N4 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
O9 C25 N6 128.1(18) . .
O9 C25 N5 127(2) . .
N6 C25 N5 104.5(18) . .
N6 C26 N12 116.3(15) . 3_655
N6 C26 H26B 108.2 . .
N12 C26 H26B 108.2 3_655 .
N6 C26 H26C 108.2 . .
N12 C26 H26C 108.2 3_655 .
H26B C26 H26C 107.4 . .
N12 C27 N1 112.0(14) . .
N12 C27 C28 105.1(12) . .
N1 C27 C28 102.8(13) . .
N12 C27 H27A 112.1 . .
N1 C27 H27A 112.1 . .
C28 C27 H27A 112.1 . .
N2 C28 N11 114.0(11) . .
N2 C28 C27 103.2(12) . .
N11 C28 C27 101.0(12) . .
N2 C28 H28A 112.5 . .
N11 C28 H28A 112.5 . .
C27 C28 H28A 112.5 . .
C30 C29 N10 105.9(12) . .
C30 C29 N3 103.4(12) . .
N10 C29 N3 110.7(12) . .
C30 C29 H29A 112.1 . .
N10 C29 H29A 112.1 . .
N3 C29 H29A 112.1 . .
C29 C30 N9 102.0(11) . .
C29 C30 N4 102.7(11) . .
N9 C30 N4 109.3(11) . .
C29 C30 H30A 113.9 . .
N9 C30 H30A 113.9 . .
N4 C30 H30A 113.9 . .
N5 C31 N8 115.3(13) . .
N5 C31 C32 101.0(14) . .
N8 C31 C32 103.2(17) . .
N5 C31 H31A 112.1 . .
N8 C31 H31A 112.1 . .
C32 C31 H31A 112.1 . .
N6 C32 N7 114.7(15) . .
N6 C32 C31 105.8(16) . .
N7 C32 C31 101.4(15) . .
N6 C32 H32A 111.4 . .
N7 C32 H32A 111.4 . .
C31 C32 H32A 111.4 . .
O12 C33 N11 127.1(16) . .
O12 C33 N12 127.0(16) . .
N11 C33 N12 105.8(15) . .
N11 C34 N10 114.0(13) . .
N11 C34 H34A 108.7 . .
N10 C34 H34A 108.7 . .
N11 C34 H34B 108.7 . .
N10 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
O11 C35 N9 127.9(14) . .
O11 C35 N10 127.0(14) . .
N9 C35 N10 105.1(13) . .
N8 C36 N9 110.3(10) . .
N8 C36 H36A 109.6 . .
N9 C36 H36A 109.6 . .
N8 C36 H36B 109.6 . .
N9 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
O10 C37 N8 132.2(16) . .
O10 C37 N7 126.5(16) . .
N8 C37 N7 101.3(15) . .
N1 C38 N7 112.4(14) 3_655 .
N1 C38 H38A 109.1 3_655 .
N7 C38 H38A 109.1 . .
N1 C38 H38B 109.1 3_655 .
N7 C38 H38B 109.1 . .
H38A C38 H38B 107.9 . .
O13 C39 N13 127(2) . .
O13 C39 N20 127(2) . 3_565
N13 C39 N20 105(2) . 3_565
N15 C40 N13 115.0(16) . .
N15 C40 H40A 108.5 . .
N13 C40 H40A 108.5 . .
N15 C40 H40B 108.5 . .
N13 C40 H40B 108.5 . .
H40A C40 H40B 107.5 . .
N16 C41 O14 126.8(18) . .
N16 C41 N15 112.6(17) . .
O14 C41 N15 120.7(17) . .
N17 C42 N16 111.2(12) . .
N17 C42 H42A 109.4 . .
N16 C42 H42A 109.4 . .
N17 C42 H42B 109.4 . .
N16 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
O15 C43 N18 128.5(16) . .
O15 C43 N17 126.2(16) . .
N18 C43 N17 105.3(15) . .
N14 C44 N18 110.2(12) . .
N14 C44 H44A 109.6 . .
N18 C44 H44A 109.6 . .
N14 C44 H44B 109.6 . .
N18 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C50 C45 N19 106.6(13) 3_565 .
C50 C45 N13 103.9(17) 3_565 .
N19 C45 N13 113.4(15) . .
C50 C45 H45A 110.9 3_565 .
N19 C45 H45A 110.9 . .
N13 C45 H45A 110.9 . .
N21 C46 N15 110.8(13) . .
N21 C46 C47 98.9(13) . .
N15 C46 C47 101.4(13) . .
N21 C46 H46A 114.6 . .
N15 C46 H46A 114.6 . .
C47 C46 H46A 114.6 . .
N22 C47 N16 112.1(13) . .
N22 C47 C46 105.9(14) . .
N16 C47 C46 101.6(12) . .
N22 C47 H47A 112.2 . .
N16 C47 H47A 112.2 . .
C46 C47 H47A 112.2 . .
N17 C48 N23 111.4(14) . .
N17 C48 C49 102.5(14) . .
N23 C48 C49 98.7(13) . .
N17 C48 H48A 114.2 . .
N23 C48 H48A 114.2 . .
C49 C48 H48A 114.2 . .
N24 C49 N18 113.1(14) . .
N24 C49 C48 105.1(14) . .
N18 C49 C48 105.2(13) . .
N24 C49 H49A 111.1 . .
N18 C49 H49A 111.1 . .
C48 C49 H49A 111.1 . .
C45 C50 N20 102.6(14) 3_565 .
C45 C50 N14 101.4(13) 3_565 .
N20 C50 N14 113.1(12) . .
C45 C50 H50A 112.9 3_565 .
N20 C50 H50A 112.9 . .
N14 C50 H50A 112.9 . .
O18 C51 N19 130.0(16) . .
O18 C51 N14 127.7(15) . 3_565
N19 C51 N14 102.2(14) . 3_565
N19 C52 N21 109.8(13) . .
N19 C52 H52A 109.7 . .
N21 C52 H52A 109.7 . .
N19 C52 H52B 109.7 . .
N21 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
N21 C53 O17 133(2) . .
N21 C53 N22 113.9(18) . .
O17 C53 N22 113.1(18) . .
N22 C54 N23 109.7(14) . .
N22 C54 H54A 109.7 . .
N23 C54 H54A 109.7 . .
N22 C54 H54B 109.7 . .
N23 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
O16 C55 N23 127.9(19) . .
O16 C55 N24 129(2) . .
N23 C55 N24 103(2) . .
N20 C56 N24 108.4(13) . .
N20 C56 H56A 110.0 . .
N24 C56 H56A 110.0 . .
N20 C56 H56B 110.0 . .
N24 C56 H56B 110.0 . .
H56A C56 H56B 108.4 . .
C21 N1 C38 121.8(15) . 3_655
C21 N1 C27 113.5(14) . .
C38 N1 C27 123.6(15) 3_655 .
C21 N2 C28 110.8(15) . .
C21 N2 C22 120.5(16) . .
C28 N2 C22 122.3(14) . .
C23 N3 C22 124.7(15) . .
C23 N3 C29 112.5(14) . .
C22 N3 C29 122.4(15) . .
C23 N4 C24 123.7(14) . .
C23 N4 C30 112.6(13) . .
C24 N4 C30 123.2(13) . .
C25 N5 C31 115.0(16) . .
C25 N5 C24 120.3(16) . .
C31 N5 C24 122.7(15) . .
C25 N6 C32 113.1(16) . .
C25 N6 C26 119.5(15) . .
C32 N6 C26 126.5(17) . .
C38 N7 C37 118.9(15) . .
C38 N7 C32 126.9(14) . .
C37 N7 C32 114.2(15) . .
C37 N8 C31 119.7(14) . .
C37 N8 C36 118.9(13) . .
C31 N8 C36 121.0(14) . .
C35 N9 C30 115.6(12) . .
C35 N9 C36 121.0(12) . .
C30 N9 C36 119.0(12) . .
C35 N10 C34 121.5(13) . .
C35 N10 C29 110.9(12) . .
C34 N10 C29 125.3(13) . .
C33 N11 C34 125.5(13) . .
C33 N11 C28 114.7(13) . .
C34 N11 C28 119.7(14) . .
C33 N12 C26 121.6(15) . 3_655
C33 N12 C27 111.9(14) . .
C26 N12 C27 122.2(14) 3_655 .
C39 N13 C45 116(2) . .
C39 N13 C40 119(2) . .
C45 N13 C40 123.4(19) . .
C51 N14 C44 121.9(13) 3_565 .
C51 N14 C50 115.4(13) 3_565 .
C44 N14 C50 120.1(14) . .
C41 N15 C40 125.2(16) . .
C41 N15 C46 108.6(15) . .
C40 N15 C46 121.8(15) . .
C41 N16 C47 113.9(15) . .
C41 N16 C42 125.7(15) . .
C47 N16 C42 120.2(14) . .
C43 N17 C48 112.4(14) . .
C43 N17 C42 121.0(14) . .
C48 N17 C42 126.1(14) . .
C43 N18 C49 114.7(14) . .
C43 N18 C44 120.1(14) . .
C49 N18 C44 124.1(14) . .
C51 N19 C45 113.8(14) . .
C51 N19 C52 117.8(16) . .
C45 N19 C52 126.4(16) . .
C39 N20 C56 122.9(17) 3_565 .
C39 N20 C50 112.3(18) 3_565 .
C56 N20 C50 124.4(15) . .
C53 N21 C46 116.6(16) . .
C53 N21 C52 120.8(17) . .
C46 N21 C52 122.5(16) . .
C53 N22 C47 104.1(15) . .
C53 N22 C54 126.0(16) . .
C47 N22 C54 125.2(14) . .
C55 N23 C48 118.1(16) . .
C55 N23 C54 120.1(16) . .
C48 N23 C54 120.3(17) . .
C55 N24 C49 114.4(18) . .
C55 N24 C56 117.2(17) . .
C49 N24 C56 127.2(15) . .
C8 N25 C9 116.3(16) . .
C8 N25 H25A 121.8 . .
C9 N25 H25A 121.8 . .
C19 N26 C18 111.1(12) . .
C19 N26 H26A 124.4 . .
C18 N26 H26A 124.4 . .
C1 O3 U1 91.5(15) . .
C1 O4 U1 90.3(15) . .
C11 O5 U1 124.3(16) . .
U1 O1W H1WA 131.2 . .
U1 O1W H1WB 116.2 . .
H1WA O1W H1WB 109.5 . .
U1 O2W H2WA 133.0 . .
U1 O2W H2WB 140.0 . .
H2WA O2W H2WB 77.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.650(13) .
U1 O1 1.650(13) .
U1 O5 2.186(15) .
U1 O2W 2.326(18) .
U1 O1W 2.398(13) .
U1 O3 2.418(16) .
U1 O4 2.445(17) .
U1 C1 2.70(2) .
C1 O4 1.13(2) .
C1 O3 1.14(3) .
C1 C2 1.49(3) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9300 .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 C6 1.3900 .
C5 H5A 0.9300 .
C6 C7 1.3900 .
C6 C8 1.53(3) .
C7 H7A 0.9300 .
C8 N25 1.40(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.41(2) .
C9 N25 1.430(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.42(3) 3_756
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O6 1.17(3) .
C11 O5 1.24(3) .
C11 C12 1.42(2) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 H15A 0.9300 .
C16 C17 1.3900 .
C16 C18 1.399(16) .
C17 H17A 0.9300 .
C18 N26 1.43(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.40(2) .
C19 N26 1.418(19) .
C19 H19A 0.9700 .
C19 H19C 0.9700 .
C20 C20 1.51(3) 3_455
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 O7 1.18(2) .
C21 N1 1.29(2) .
C21 N2 1.32(2) .
C22 N3 1.431(9) .
C22 N2 1.441(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O8 1.19(2) .
C23 N3 1.27(2) .
C23 N4 1.27(2) .
C24 N5 1.428(10) .
C24 N4 1.434(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O9 1.15(2) .
C25 N6 1.33(2) .
C25 N5 1.33(2) .
C26 N6 1.35(2) .
C26 N12 1.38(2) 3_655
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 N12 1.40(2) .
C27 N1 1.41(2) .
C27 C28 1.47(2) .
C27 H27A 0.9800 .
C28 N2 1.427(9) .
C28 N11 1.438(9) .
C28 H28A 0.9800 .
C29 C30 1.41(2) .
C29 N10 1.428(10) .
C29 N3 1.437(9) .
C29 H29A 0.9800 .
C30 N9 1.429(9) .
C30 N4 1.440(9) .
C30 H30A 0.9800 .
C31 N5 1.39(2) .
C31 N8 1.41(2) .
C31 C32 1.46(3) .
C31 H31A 0.9800 .
C32 N6 1.35(2) .
C32 N7 1.43(2) .
C32 H32A 0.9800 .
C33 O12 1.066(18) .
C33 N11 1.30(2) .
C33 N12 1.36(2) .
C34 N11 1.38(2) .
C34 N10 1.387(19) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O11 1.091(17) .
C35 N9 1.291(19) .
C35 N10 1.361(19) .
C36 N8 1.425(9) .
C36 N9 1.436(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O10 1.098(18) .
C37 N8 1.26(2) .
C37 N7 1.42(2) .
C38 N1 1.37(2) 3_655
C38 N7 1.40(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O13 1.15(3) .
C39 N13 1.24(3) .
C39 N20 1.32(3) 3_565
C40 N15 1.41(2) .
C40 N13 1.42(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 N16 1.18(2) .
C41 O14 1.20(2) .
C41 N15 1.33(2) .
C42 N17 1.432(10) .
C42 N16 1.451(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O15 1.12(2) .
C43 N18 1.31(2) .
C43 N17 1.36(2) .
C44 N14 1.435(10) .
C44 N18 1.448(9) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C50 1.38(3) 3_565
C45 N19 1.39(2) .
C45 N13 1.39(2) .
C45 H45A 0.9800 .
C46 N21 1.435(10) .
C46 N15 1.434(10) .
C46 C47 1.49(3) .
C46 H46A 0.9800 .
C47 N22 1.425(10) .
C47 N16 1.429(10) .
C47 H47A 0.9800 .
C48 N17 1.428(10) .
C48 N23 1.436(10) .
C48 C49 1.45(2) .
C48 H48A 0.9800 .
C49 N24 1.37(2) .
C49 N18 1.38(2) .
C49 H49A 0.9800 .
C50 C45 1.38(3) 3_565
C50 N20 1.432(10) .
C50 N14 1.435(9) .
C50 H50A 0.9800 .
C51 O18 1.117(18) .
C51 N19 1.34(2) .
C51 N14 1.32(2) 3_565
C52 N19 1.434(10) .
C52 N21 1.438(9) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 N21 1.12(2) .
C53 O17 1.22(2) .
C53 N22 1.39(2) .
C54 N22 1.435(10) .
C54 N23 1.443(10) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O16 1.15(2) .
C55 N23 1.25(3) .
C55 N24 1.34(2) .
C56 N20 1.428(10) .
C56 N24 1.431(10) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
N1 C38 1.37(2) 3_655
N12 C26 1.38(2) 3_655
N14 C51 1.32(2) 3_565
N20 C39 1.32(3) 3_565
N25 H25A 0.8600 .
N26 H26A 0.8600 .
O1W H1WA 0.8502 .
O1W H1WB 0.8496 .
O2W H2WA 0.8500 .
O2W H2WB 0.8499 .
