#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:28:59 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224900.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_7224900
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Anchoring flexible uranyl dicarboxylate chains through stacking
 interactions of ancillary ligands on chiral U(vi) centres
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3905
_journal_paper_doi               10.1039/C6CE00603E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C33 H32 N4 O11 U2'
_chemical_formula_weight         1136.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.432(4)
_cell_angle_beta                 92.911(3)
_cell_angle_gamma                94.315(4)
_cell_formula_units_Z            4
_cell_length_a                   9.1158(4)
_cell_length_b                   19.5111(11)
_cell_length_c                   19.6788(8)
_cell_measurement_reflns_used    162344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.13
_cell_volume                     3386.2(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 9 ω scans with 2° steps (654 frames)'
_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  0.0811
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            162344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.133
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.620
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         12832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9082
_reflns_number_total             12832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00603e1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7224895--7224902.cif.'
_cod_original_cell_volume        3386.3(3)
_cod_database_code               7224900
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.41839(3) 0.82931(2) 0.22817(2) 0.02787(8) Uani 1 1 d . .
U2 U 0.54616(3) 0.73251(2) 0.39065(2) 0.02747(8) Uani 1 1 d . .
U3 U 1.83139(3) 1.22391(2) 0.23939(2) 0.02682(8) Uani 1 1 d . .
U4 U 2.06607(3) 1.38065(2) 0.16505(2) 0.02841(8) Uani 1 1 d . .
O1 O 0.4936(5) 0.7496(3) 0.1881(2) 0.0340(14) Uani 1 1 d . .
O2 O 0.3355(6) 0.9073(3) 0.2642(2) 0.0356(14) Uani 1 1 d . .
O3 O 0.5998(5) 0.6760(3) 0.3140(2) 0.0310(13) Uani 1 1 d . .
O4 O 0.5069(5) 0.7884(3) 0.4717(2) 0.0338(14) Uani 1 1 d . .
O5 O 1.9133(6) 1.1775(3) 0.1654(2) 0.0330(14) Uani 1 1 d . .
O6 O 1.7443(6) 1.2657(3) 0.3145(2) 0.0338(14) Uani 1 1 d . .
O7 O 2.1278(6) 1.2989(3) 0.1239(2) 0.0334(14) Uani 1 1 d . .
O8 O 2.0097(6) 1.4652(3) 0.2015(3) 0.0373(14) Uani 1 1 d . .
O9 O 0.5406(6) 0.8919(3) 0.1478(3) 0.0473(16) Uani 1 1 d . .
O10 O 0.6668(6) 0.8945(3) 0.2455(3) 0.0401(15) Uani 1 1 d . .
O11 O 1.6185(6) 1.1349(3) 0.2010(3) 0.0385(14) Uani 1 1 d . .
O12 O 1.6102(6) 1.2338(3) 0.1671(3) 0.0367(14) Uani 1 1 d . .
O13 O 0.4538(5) 0.6270(3) 0.4291(3) 0.0407(15) Uani 1 1 d . .
O14 O 0.2946(5) 0.6711(3) 0.3683(3) 0.0349(14) Uani 1 1 d . .
O15 O -0.6744(6) 0.4342(3) 0.1714(3) 0.0415(15) Uani 1 1 d . .
O16 O -0.7433(6) 0.3948(3) 0.2612(3) 0.0411(15) Uani 1 1 d . .
O17 O 0.5318(5) 0.8299(3) 0.3385(3) 0.0319(13) Uani 1 1 d . .
O18 O 0.3850(5) 0.7894(3) 0.3308(2) 0.0299(13) Uani 1 1 d . .
O19 O 1.8591(6) 1.3290(3) 0.2043(3) 0.0357(14) Uani 1 1 d . .
O20 O 1.9837(6) 1.3303(3) 0.2540(3) 0.0348(14) Uani 1 1 d . .
O21 O 0.5368(11) 0.5620(5) 0.1768(5) 0.127(4) Uani 1 1 d . .
O22 O 0.4330(7) 0.9549(4) 0.4335(4) 0.086(3) Uani 1 1 d . .
N1 N 0.1536(6) 0.7646(3) 0.2170(3) 0.0242(15) Uani 1 1 d . .
N2 N 0.2581(6) 0.8152(3) 0.1091(3) 0.0257(15) Uani 1 1 d . .
N3 N 0.8095(7) 0.7970(3) 0.4018(3) 0.0294(16) Uani 1 1 d . .
N4 N 0.7464(7) 0.6945(3) 0.4740(3) 0.0305(16) Uani 1 1 d . .
N5 N 2.0882(7) 1.2060(3) 0.2969(3) 0.0322(17) Uani 1 1 d . .
N6 N 1.8388(7) 1.1270(4) 0.3137(3) 0.0342(18) Uani 1 1 d . .
N7 N 1.8387(7) 1.3682(3) 0.0740(3) 0.0290(16) Uani 1 1 d . .
N8 N 2.1134(7) 1.4129(3) 0.0432(3) 0.0314(16) Uani 1 1 d . .
C1 C 0.6557(10) 0.9121(5) 0.1877(4) 0.040(2) Uani 1 1 d . .
C2 C 0.7767(8) 0.9567(5) 0.1640(4) 0.041(2) Uani 1 1 d . .
H2A H 0.7463 1.0052 0.1687 0.049 Uiso 1 1 calc R U
H2B H 0.7891 0.9367 0.1138 0.049 Uiso 1 1 calc R U
C3 C 0.9242(8) 0.9609(4) 0.2054(4) 0.036(2) Uani 1 1 d . .
H3A H 0.9611 0.9134 0.1952 0.043 Uiso 1 1 calc R U
H3B H 0.9084 0.9741 0.2560 0.043 Uiso 1 1 calc R U
C4 C 1.0441(9) 1.0147(4) 0.1893(4) 0.043(2) Uani 1 1 d . .
H4A H 1.0041 1.0614 0.1959 0.051 Uiso 1 1 calc R U
H4B H 1.1298 1.0197 0.2236 0.051 Uiso 1 1 calc R U
C5 C 1.0969(10) 0.9944(5) 0.1161(4) 0.051(3) Uani 1 1 d . .
H5A H 1.0102 0.9795 0.0820 0.061 Uiso 1 1 calc R U
H5B H 1.1563 0.9534 0.1126 0.061 Uiso 1 1 calc R U
C6 C 1.1901(8) 1.0551(5) 0.0966(4) 0.041(2) Uani 1 1 d . .
H6A H 1.2159 1.0392 0.0475 0.049 Uiso 1 1 calc R U
H6B H 1.1293 1.0954 0.0990 0.049 Uiso 1 1 calc R U
C7 C 1.3302(9) 1.0806(5) 0.1424(5) 0.045(2) Uani 1 1 d . .
H7A H 1.3950 1.0415 0.1378 0.054 Uiso 1 1 calc R U
H7B H 1.3061 1.0945 0.1920 0.054 Uiso 1 1 calc R U
C8 C 1.4116(9) 1.1429(5) 0.1231(4) 0.042(2) Uani 1 1 d . .
H8A H 1.4351 1.1282 0.0735 0.050 Uiso 1 1 calc R U
H8B H 1.3446 1.1810 0.1265 0.050 Uiso 1 1 calc R U
C9 C 1.5519(9) 1.1728(5) 0.1666(4) 0.038(2) Uani 1 1 d . .
C10 C 0.3260(9) 0.6252(5) 0.4012(4) 0.035(2) Uani 1 1 d . .
C11 C 0.2121(8) 0.5670(5) 0.4050(4) 0.040(2) Uani 1 1 d . .
H11A H 0.2025 0.5676 0.4550 0.049 Uiso 1 1 calc R U
H11B H 0.2498 0.5214 0.3829 0.049 Uiso 1 1 calc R U
C12 C 0.0602(8) 0.5683(4) 0.3718(4) 0.0287(19) Uani 1 1 d . .
H12A H 0.0667 0.5652 0.3211 0.034 Uiso 1 1 calc R U
H12B H 0.0208 0.6138 0.3928 0.034 Uiso 1 1 calc R U
C13 C -0.0456(8) 0.5075(5) 0.3815(4) 0.040(2) Uani 1 1 d . .
H13A H -0.0060 0.4623 0.3597 0.048 Uiso 1 1 calc R U
H13B H -0.0482 0.5101 0.4323 0.048 Uiso 1 1 calc R U
C14 C -0.2021(8) 0.5063(4) 0.3511(4) 0.032(2) Uani 1 1 d . .
H14A H -0.2404 0.5524 0.3708 0.039 Uiso 1 1 calc R U
H14B H -0.2009 0.5005 0.2998 0.039 Uiso 1 1 calc R U
C15 C -0.3040(9) 0.4488(5) 0.3654(4) 0.044(2) Uani 1 1 d . .
H15A H -0.3006 0.4535 0.4166 0.053 Uiso 1 1 calc R U
H15B H -0.2667 0.4028 0.3441 0.053 Uiso 1 1 calc R U
C16 C -0.4644(9) 0.4468(5) 0.3386(4) 0.043(2) Uani 1 1 d . .
H16A H -0.5244 0.4115 0.3568 0.052 Uiso 1 1 calc R U
H16B H -0.5007 0.4936 0.3570 0.052 Uiso 1 1 calc R U
C17 C -0.4857(9) 0.4284(6) 0.2593(4) 0.054(3) Uani 1 1 d . .
H17A H -0.4308 0.4657 0.2418 0.065 Uiso 1 1 calc R U
H17B H -0.4413 0.3835 0.2411 0.065 Uiso 1 1 calc R U
C18 C -0.6429(9) 0.4204(5) 0.2298(4) 0.043(2) Uani 1 1 d . .
C19 C 0.1040(8) 0.7321(4) 0.2643(3) 0.0252(18) Uani 1 1 d . .
H19 H 0.1719 0.7267 0.3005 0.030 Uiso 1 1 calc R U
C20 C -0.0456(8) 0.7047(4) 0.2640(4) 0.0305(19) Uani 1 1 d . .
H20 H -0.0751 0.6797 0.2979 0.037 Uiso 1 1 calc R U
C21 C -0.1443(8) 0.7150(4) 0.2147(4) 0.0304(19) Uani 1 1 d . .
H21 H -0.2459 0.7007 0.2160 0.036 Uiso 1 1 calc R U
C22 C -0.0975(8) 0.7467(4) 0.1615(4) 0.0257(18) Uani 1 1 d . .
C23 C 0.0546(8) 0.7690(4) 0.1629(4) 0.0237(17) Uani 1 1 d . .
C24 C 0.1078(9) 0.7961(4) 0.1062(4) 0.0290(19) Uani 1 1 d . .
C25 C 0.0128(8) 0.7973(4) 0.0493(4) 0.0255(18) Uani 1 1 d . .
C26 C -0.1423(8) 0.7774(4) 0.0517(4) 0.0304(19) Uani 1 1 d . .
H26 H -0.2092 0.7814 0.0144 0.037 Uiso 1 1 calc R U
C27 C -0.1939(8) 0.7536(4) 0.1051(4) 0.0300(19) Uani 1 1 d . .
H27 H -0.2966 0.7410 0.1053 0.036 Uiso 1 1 calc R U
C28 C 0.0723(8) 0.8167(4) -0.0079(4) 0.0270(19) Uani 1 1 d . .
H28 H 0.0093 0.8181 -0.0475 0.032 Uiso 1 1 calc R U
C29 C 0.2188(9) 0.8335(5) -0.0078(4) 0.039(2) Uani 1 1 d . .
H29 H 0.2604 0.8467 -0.0467 0.047 Uiso 1 1 calc R U
C30 C 0.3064(9) 0.8309(4) 0.0511(4) 0.037(2) Uani 1 1 d . .
H30 H 0.4097 0.8411 0.0501 0.044 Uiso 1 1 calc R U
C31 C 0.8416(9) 0.8450(4) 0.3645(4) 0.037(2) Uani 1 1 d . .
H31 H 0.7652 0.8570 0.3359 0.044 Uiso 1 1 calc R U
C32 C 0.9851(8) 0.8780(5) 0.3664(4) 0.040(2) Uani 1 1 d . .
H32 H 1.0053 0.9113 0.3390 0.048 Uiso 1 1 calc R U
C33 C 1.0945(9) 0.8617(4) 0.4080(4) 0.039(2) Uani 1 1 d . .
H33 H 1.1910 0.8846 0.4105 0.046 Uiso 1 1 calc R U
C34 C 1.0663(8) 0.8121(5) 0.4467(4) 0.035(2) Uani 1 1 d . .
C35 C 0.9201(8) 0.7792(4) 0.4420(4) 0.0275(19) Uani 1 1 d . .
C36 C 0.8863(9) 0.7271(4) 0.4806(4) 0.032(2) Uani 1 1 d . .
C37 C 1.0018(8) 0.7113(4) 0.5253(4) 0.032(2) Uani 1 1 d . .
C38 C 1.1463(9) 0.7450(5) 0.5289(4) 0.039(2) Uani 1 1 d . .
H38 H 1.2225 0.7334 0.5579 0.047 Uiso 1 1 calc R U
C39 C 1.1758(9) 0.7931(5) 0.4917(4) 0.043(2) Uani 1 1 d . .
H39 H 1.2732 0.8153 0.4954 0.052 Uiso 1 1 calc R U
C40 C 0.9634(9) 0.6613(5) 0.5640(4) 0.042(2) Uani 1 1 d . .
H40 H 1.0362 0.6482 0.5937 0.050 Uiso 1 1 calc R U
C41 C 0.8213(9) 0.6314(5) 0.5588(4) 0.043(2) Uani 1 1 d . .
H41 H 0.7937 0.5994 0.5867 0.052 Uiso 1 1 calc R U
C42 C 0.7185(9) 0.6482(4) 0.5126(4) 0.037(2) Uani 1 1 d . .
H42 H 0.6217 0.6252 0.5083 0.045 Uiso 1 1 calc R U
C43 C 2.2104(9) 1.2404(5) 0.2859(4) 0.039(2) Uani 1 1 d . .
H43 H 2.2031 1.2727 0.2567 0.046 Uiso 1 1 calc R U
C44 C 2.3532(10) 1.2329(5) 0.3145(5) 0.048(2) Uani 1 1 d . .
H44 H 2.4391 1.2574 0.3030 0.057 Uiso 1 1 calc R U
C45 C 2.3611(9) 1.1893(5) 0.3587(4) 0.045(2) Uani 1 1 d . .
H45 H 2.4532 1.1857 0.3818 0.054 Uiso 1 1 calc R U
C46 C 2.2339(10) 1.1493(5) 0.3708(4) 0.038(2) Uani 1 1 d . .
C47 C 2.0994(10) 1.1591(4) 0.3387(4) 0.035(2) Uani 1 1 d . .
C48 C 1.9674(10) 1.1200(4) 0.3488(4) 0.033(2) Uani 1 1 d . .
C49 C 1.9752(11) 1.0727(5) 0.3937(4) 0.043(2) Uani 1 1 d . .
C50 C 2.1147(12) 1.0653(5) 0.4262(4) 0.053(3) Uani 1 1 d . .
H50 H 2.1195 1.0340 0.4566 0.064 Uiso 1 1 calc R U
C51 C 2.2378(13) 1.1004(5) 0.4153(4) 0.056(3) Uani 1 1 d . .
H51 H 2.3291 1.0934 0.4371 0.068 Uiso 1 1 calc R U
C52 C 1.8447(12) 1.0379(5) 0.4056(4) 0.054(3) Uani 1 1 d . .
H52 H 1.8449 1.0083 0.4377 0.065 Uiso 1 1 calc R U
C53 C 1.7153(11) 1.0460(5) 0.3714(4) 0.050(3) Uani 1 1 d . .
H53 H 1.6250 1.0217 0.3781 0.060 Uiso 1 1 calc R U
C54 C 1.7210(10) 1.0919(4) 0.3256(4) 0.041(2) Uani 1 1 d . .
H54 H 1.6311 1.0975 0.3017 0.050 Uiso 1 1 calc R U
C55 C 1.7022(9) 1.3498(4) 0.0885(4) 0.033(2) Uani 1 1 d . .
H55 H 1.6882 1.3421 0.1338 0.040 Uiso 1 1 calc R U
C56 C 1.5795(9) 1.3412(4) 0.0420(4) 0.038(2) Uani 1 1 d . .
H56 H 1.4850 1.3290 0.0562 0.046 Uiso 1 1 calc R U
C57 C 1.5932(9) 1.3500(4) -0.0235(4) 0.036(2) Uani 1 1 d . .
H57 H 1.5098 1.3429 -0.0562 0.043 Uiso 1 1 calc R U
C58 C 1.7354(9) 1.3702(4) -0.0422(4) 0.036(2) Uani 1 1 d . .
C59 C 1.8556(8) 1.3797(4) 0.0081(4) 0.0274(19) Uani 1 1 d . .
C60 C 2.0009(9) 1.4049(4) -0.0069(4) 0.0278(19) Uani 1 1 d . .
C61 C 2.0203(9) 1.4189(4) -0.0731(4) 0.032(2) Uani 1 1 d . .
C62 C 1.8917(10) 1.4083(4) -0.1236(4) 0.040(2) Uani 1 1 d . .
H62 H 1.9037 1.4182 -0.1682 0.048 Uiso 1 1 calc R U
C63 C 1.7590(9) 1.3853(4) -0.1089(4) 0.038(2) Uani 1 1 d . .
H63 H 1.6786 1.3787 -0.1431 0.045 Uiso 1 1 calc R U
C64 C 2.1626(10) 1.4425(4) -0.0875(5) 0.044(2) Uani 1 1 d . .
H64 H 2.1798 1.4527 -0.1315 0.053 Uiso 1 1 calc R U
C65 C 2.2745(10) 1.4504(4) -0.0375(4) 0.040(2) Uani 1 1 d . .
H65 H 2.3716 1.4657 -0.0462 0.048 Uiso 1 1 calc R U
C66 C 2.2451(9) 1.4356(4) 0.0281(4) 0.034(2) Uani 1 1 d . .
H66 H 2.3244 1.4424 0.0629 0.040 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
O2 U1 O1 176.8(2) . .
O2 U1 O18 90.40(19) . .
O1 U1 O18 91.09(19) . .
O2 U1 O17 90.9(2) . .
O1 U1 O17 92.0(2) . .
O18 U1 O17 36.76(16) . .
O2 U1 O9 88.8(2) . .
O1 U1 O9 90.9(2) . .
O18 U1 O9 157.96(19) . .
O17 U1 O9 121.22(18) . .
O2 U1 O10 91.6(2) . .
O1 U1 O10 90.8(2) . .
O18 U1 O10 105.86(17) . .
O17 U1 O10 69.10(17) . .
O9 U1 O10 52.17(18) . .
O2 U1 N1 86.1(2) . .
O1 U1 N1 91.7(2) . .
O18 U1 N1 71.99(17) . .
O17 U1 N1 108.69(17) . .
O9 U1 N1 129.88(19) . .
O10 U1 N1 176.77(17) . .
O2 U1 N2 89.9(2) . .
O1 U1 N2 87.1(2) . .
O18 U1 N2 134.28(18) . .
O17 U1 N2 171.01(18) . .
O9 U1 N2 67.75(19) . .
O10 U1 N2 119.84(18) . .
N1 U1 N2 62.42(17) . .
O3 U2 O4 175.0(2) . .
O3 U2 O18 94.52(19) . .
O4 U2 O18 90.10(19) . .
O3 U2 O17 93.76(19) . .
O4 U2 O17 88.8(2) . .
O18 U2 O17 36.79(16) . .
O3 U2 O13 88.5(2) . .
O4 U2 O13 90.9(2) . .
O18 U2 O13 119.72(17) . .
O17 U2 O13 156.49(17) . .
O3 U2 O14 89.7(2) . .
O4 U2 O14 93.9(2) . .
O18 U2 O14 67.28(17) . .
O17 U2 O14 104.05(17) . .
O13 U2 O14 52.52(16) . .
O3 U2 N3 86.5(2) . .
O4 U2 N3 90.2(2) . .
O18 U2 N3 109.24(18) . .
O17 U2 N3 72.49(18) . .
O13 U2 N3 131.02(18) . .
O14 U2 N3 174.65(17) . .
O3 U2 N4 94.0(2) . .
O4 U2 N4 81.2(2) . .
O18 U2 N4 168.3(2) . .
O17 U2 N4 134.38(19) . .
O13 U2 N4 68.59(19) . .
O14 U2 N4 120.88(18) . .
N3 U2 N4 63.23(19) . .
O5 U3 O6 176.6(2) . .
O5 U3 O19 92.4(2) . .
O6 U3 O19 90.9(2) . .
O5 U3 O20 95.9(2) . .
O6 U3 O20 87.3(2) . .
O19 U3 O20 36.28(17) . .
O5 U3 O12 91.2(2) . .
O6 U3 O12 88.8(2) . .
O19 U3 O12 71.14(19) . .
O20 U3 O12 107.15(18) . .
O5 U3 O11 85.7(2) . .
O6 U3 O11 91.6(2) . .
O19 U3 O11 123.84(18) . .
O20 U3 O11 159.99(17) . .
O12 U3 O11 52.84(17) . .
O5 U3 N5 79.5(2) . .
O6 U3 N5 100.6(2) . .
O19 U3 N5 107.1(2) . .
O20 U3 N5 72.36(19) . .
O12 U3 N5 170.45(17) . .
O11 U3 N5 127.34(19) . .
O5 U3 N6 97.9(2) . .
O6 U3 N6 79.2(2) . .
O19 U3 N6 163.2(2) . .
O20 U3 N6 128.7(2) . .
O12 U3 N6 121.6(2) . .
O11 U3 N6 70.4(2) . .
N5 U3 N6 62.2(2) . .
O7 U4 O8 175.9(2) . .
O7 U4 O19 93.7(2) . .
O8 U4 O19 89.8(2) . .
O7 U4 O20 89.2(2) . .
O8 U4 O20 95.0(2) . .
O19 U4 O20 36.49(17) . .
O7 U4 O16 90.4(2) . 1_865
O8 U4 O16 91.0(2) . 1_865
O19 U4 O16 104.39(17) . 1_865
O20 U4 O16 68.23(18) . 1_865
O7 U4 O15 88.2(2) . 1_865
O8 U4 O15 89.5(2) . 1_865
O19 U4 O15 156.76(17) . 1_865
O20 U4 O15 120.53(18) . 1_865
O16 U4 O15 52.39(16) 1_865 1_865
O7 U4 N7 93.9(2) . .
O8 U4 N7 85.2(2) . .
O19 U4 N7 69.72(18) . .
O20 U4 N7 106.14(19) . .
O16 U4 N7 172.96(17) 1_865 .
O15 U4 N7 133.32(17) 1_865 .
O7 U4 N8 83.6(2) . .
O8 U4 N8 92.4(2) . .
O19 U4 N8 131.5(2) . .
O20 U4 N8 165.6(2) . .
O16 U4 N8 124.02(19) 1_865 .
O15 U4 N8 71.77(19) 1_865 .
N7 U4 N8 62.19(19) . .
C1 O9 U1 94.4(5) . .
C1 O10 U1 93.9(5) . .
C9 O11 U3 93.6(5) . .
C9 O12 U3 94.6(5) . .
C10 O13 U2 94.1(5) . .
C10 O14 U2 93.2(5) . .
C18 O15 U4 92.8(5) . 1_245
C18 O16 U4 94.8(5) . 1_245
O18 O17 U1 71.6(3) . .
O18 O17 U2 70.4(3) . .
U1 O17 U2 127.3(2) . .
O17 O18 U2 72.8(3) . .
O17 O18 U1 71.7(3) . .
U2 O18 U1 129.0(2) . .
O20 O19 U3 73.7(3) . .
O20 O19 U4 71.9(3) . .
U3 O19 U4 128.9(2) . .
O19 O20 U4 71.6(3) . .
O19 O20 U3 70.0(3) . .
U4 O20 U3 126.3(2) . .
C19 N1 C23 117.2(6) . .
C19 N1 U1 123.0(5) . .
C23 N1 U1 119.6(4) . .
C30 N2 C24 114.9(6) . .
C30 N2 U1 125.5(5) . .
C24 N2 U1 119.4(4) . .
C31 N3 C35 118.7(7) . .
C31 N3 U2 120.6(5) . .
C35 N3 U2 120.5(5) . .
C42 N4 C36 117.3(7) . .
C42 N4 U2 124.4(5) . .
C36 N4 U2 118.2(5) . .
C43 N5 C47 117.4(7) . .
C43 N5 U3 121.6(5) . .
C47 N5 U3 121.0(5) . .
C54 N6 C48 117.6(7) . .
C54 N6 U3 122.3(5) . .
C48 N6 U3 119.5(5) . .
C55 N7 C59 116.6(7) . .
C55 N7 U4 122.1(5) . .
C59 N7 U4 121.3(5) . .
C66 N8 C60 117.2(6) . .
C66 N8 U4 122.4(5) . .
C60 N8 U4 120.4(5) . .
O9 C1 O10 119.5(8) . .
O9 C1 C2 118.1(7) . .
O10 C1 C2 122.4(8) . .
C1 C2 C3 113.2(7) . .
C1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C2 C3 C4 114.2(6) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C5 C4 C3 114.4(7) . .
C5 C4 H4A 108.7 . .
C3 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C4 C5 C6 112.9(8) . .
C4 C5 H5A 109.0 . .
C6 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
C6 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C7 C6 C5 114.6(7) . .
C7 C6 H6A 108.6 . .
C5 C6 H6A 108.6 . .
C7 C6 H6B 108.6 . .
C5 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
C6 C7 C8 111.8(7) . .
C6 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C9 C8 C7 115.7(7) . .
C9 C8 H8A 108.4 . .
C7 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
C7 C8 H8B 108.4 . .
H8A C8 H8B 107.4 . .
O12 C9 O11 118.9(8) . .
O12 C9 C8 121.2(7) . .
O11 C9 C8 119.8(8) . .
O13 C10 O14 120.2(8) . .
O13 C10 C11 119.8(7) . .
O14 C10 C11 119.9(7) . .
C10 C11 C12 117.5(7) . .
C10 C11 H11A 107.9 . .
C12 C11 H11A 107.9 . .
C10 C11 H11B 107.9 . .
C12 C11 H11B 107.9 . .
H11A C11 H11B 107.2 . .
C11 C12 C13 111.9(6) . .
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 115.1(6) . .
C14 C13 H13A 108.5 . .
C12 C13 H13A 108.5 . .
C14 C13 H13B 108.5 . .
C12 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C15 C14 C13 113.4(6) . .
C15 C14 H14A 108.9 . .
C13 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C14 C15 C16 115.8(7) . .
C14 C15 H15A 108.3 . .
C16 C15 H15A 108.3 . .
C14 C15 H15B 108.3 . .
C16 C15 H15B 108.3 . .
H15A C15 H15B 107.4 . .
C17 C16 C15 113.0(7) . .
C17 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
C17 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 115.4(7) . .
C18 C17 H17A 108.4 . .
C16 C17 H17A 108.4 . .
C18 C17 H17B 108.4 . .
C16 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
O15 C18 O16 119.6(8) . .
O15 C18 C17 120.6(7) . .
O16 C18 C17 119.6(8) . .
N1 C19 C20 123.8(7) . .
N1 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C21 C20 C19 118.6(7) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 120.2(7) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C27 122.8(7) . .
C21 C22 C23 117.8(7) . .
C27 C22 C23 119.3(6) . .
N1 C23 C22 122.0(6) . .
N1 C23 C24 118.9(6) . .
C22 C23 C24 119.1(7) . .
C25 C24 N2 122.9(6) . .
C25 C24 C23 120.2(7) . .
N2 C24 C23 116.7(7) . .
C24 C25 C28 118.1(7) . .
C24 C25 C26 118.7(6) . .
C28 C25 C26 123.1(7) . .
C27 C26 C25 121.5(7) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C22 120.9(7) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C29 C28 C25 120.6(7) . .
C29 C28 H28 119.7 . .
C25 C28 H28 119.7 . .
C28 C29 C30 117.6(7) . .
C28 C29 H29 121.2 . .
C30 C29 H29 121.2 . .
N2 C30 C29 125.7(7) . .
N2 C30 H30 117.2 . .
C29 C30 H30 117.2 . .
N3 C31 C32 122.1(8) . .
N3 C31 H31 119.0 . .
C32 C31 H31 119.0 . .
C33 C32 C31 119.2(8) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 120.5(8) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C33 C34 C35 118.1(7) . .
C33 C34 C39 123.2(8) . .
C35 C34 C39 118.7(8) . .
N3 C35 C34 121.4(7) . .
N3 C35 C36 118.6(7) . .
C34 C35 C36 120.0(7) . .
N4 C36 C35 119.4(7) . .
N4 C36 C37 122.5(7) . .
C35 C36 C37 118.1(7) . .
C40 C37 C38 123.0(8) . .
C40 C37 C36 116.5(7) . .
C38 C37 C36 120.5(8) . .
C39 C38 C37 120.3(8) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C34 122.3(8) . .
C38 C39 H39 118.8 . .
C34 C39 H39 118.8 . .
C41 C40 C37 120.0(8) . .
C41 C40 H40 120.0 . .
C37 C40 H40 120.0 . .
C40 C41 C42 119.2(8) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
N4 C42 C41 124.2(8) . .
N4 C42 H42 117.9 . .
C41 C42 H42 117.9 . .
N5 C43 C44 124.8(8) . .
N5 C43 H43 117.6 . .
C44 C43 H43 117.6 . .
C45 C44 C43 116.9(9) . .
C45 C44 H44 121.6 . .
C43 C44 H44 121.6 . .
C44 C45 C46 120.7(8) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C47 C46 C45 117.7(7) . .
C47 C46 C51 119.6(9) . .
C45 C46 C51 122.7(9) . .
N5 C47 C46 122.3(8) . .
N5 C47 C48 117.4(7) . .
C46 C47 C48 120.3(7) . .
N6 C48 C49 121.9(8) . .
N6 C48 C47 119.5(7) . .
C49 C48 C47 118.6(8) . .
C52 C49 C48 117.7(9) . .
C52 C49 C50 123.2(8) . .
C48 C49 C50 119.1(9) . .
C51 C50 C49 122.2(9) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C50 C51 C46 120.2(9) . .
C50 C51 H51 119.9 . .
C46 C51 H51 119.9 . .
C53 C52 C49 120.2(8) . .
C53 C52 H52 119.9 . .
C49 C52 H52 119.9 . .
C52 C53 C54 117.4(9) . .
C52 C53 H53 121.3 . .
C54 C53 H53 121.3 . .
N6 C54 C53 125.1(9) . .
N6 C54 H54 117.5 . .
C53 C54 H54 117.5 . .
N7 C55 C56 124.3(7) . .
N7 C55 H55 117.9 . .
C56 C55 H55 117.9 . .
C57 C56 C55 120.5(8) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C56 C57 C58 118.1(8) . .
C56 C57 H57 120.9 . .
C58 C57 H57 120.9 . .
C59 C58 C57 118.7(7) . .
C59 C58 C63 119.2(8) . .
C57 C58 C63 122.0(8) . .
N7 C59 C58 121.8(7) . .
N7 C59 C60 117.5(7) . .
C58 C59 C60 120.7(7) . .
N8 C60 C61 122.9(7) . .
N8 C60 C59 118.5(6) . .
C61 C60 C59 118.6(7) . .
C64 C61 C60 118.2(8) . .
C64 C61 C62 123.2(7) . .
C60 C61 C62 118.6(8) . .
C63 C62 C61 121.9(7) . .
C63 C62 H62 119.1 . .
C61 C62 H62 119.1 . .
C62 C63 C58 121.0(8) . .
C62 C63 H63 119.5 . .
C58 C63 H63 119.5 . .
C65 C64 C61 118.8(8) . .
C65 C64 H64 120.6 . .
C61 C64 H64 120.6 . .
C64 C65 C66 119.4(8) . .
C64 C65 H65 120.3 . .
C66 C65 H65 120.3 . .
N8 C66 C65 123.5(8) . .
N8 C66 H66 118.2 . .
C65 C66 H66 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.765(5) .
U1 O1 1.777(5) .
U1 O18 2.353(4) .
U1 O17 2.354(5) .
U1 O9 2.471(5) .
U1 O10 2.479(5) .
U1 N1 2.613(6) .
U1 N2 2.644(6) .
U2 O3 1.765(5) .
U2 O4 1.780(5) .
U2 O18 2.335(5) .
U2 O17 2.368(5) .
U2 O13 2.459(5) .
U2 O14 2.476(5) .
U2 N3 2.600(6) .
U2 N4 2.653(6) .
U3 O5 1.760(5) .
U3 O6 1.772(5) .
U3 O19 2.311(5) .
U3 O20 2.361(5) .
U3 O12 2.454(5) .
U3 O11 2.468(6) .
U3 N5 2.631(6) .
U3 N6 2.649(6) .
U4 O7 1.761(5) .
U4 O8 1.765(5) .
U4 O19 2.322(5) .
U4 O20 2.326(5) .
U4 O16 2.456(5) 1_865
U4 O15 2.498(5) 1_865
U4 N7 2.628(6) .
U4 N8 2.663(6) .
O9 C1 1.258(10) .
O10 C1 1.262(9) .
O11 C9 1.279(9) .
O12 C9 1.264(10) .
O13 C10 1.257(9) .
O14 C10 1.261(9) .
O15 C18 1.265(9) .
O15 U4 2.498(5) 1_245
O16 C18 1.266(9) .
O16 U4 2.456(5) 1_245
O17 O18 1.484(7) .
O19 O20 1.455(7) .
N1 C19 1.321(8) .
N1 C23 1.383(8) .
N2 C30 1.336(8) .
N2 C24 1.387(9) .
N3 C31 1.340(9) .
N3 C35 1.366(9) .
N4 C42 1.327(9) .
N4 C36 1.367(10) .
N5 C43 1.311(10) .
N5 C47 1.370(9) .
N6 C54 1.290(10) .
N6 C48 1.362(10) .
N7 C55 1.332(9) .
N7 C59 1.381(8) .
N8 C66 1.321(9) .
N8 C60 1.360(9) .
C1 C2 1.513(11) .
C2 C3 1.523(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.553(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.516(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.538(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.507(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.510(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.502(11) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 C11 1.498(11) .
C11 C12 1.506(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.525(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.515(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.490(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.515(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.502(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C20 1.426(10) .
C19 H19 0.9500 .
C20 C21 1.350(10) .
C20 H20 0.9500 .
C21 C22 1.404(9) .
C21 H21 0.9500 .
C22 C27 1.418(9) .
C22 C23 1.418(10) .
C23 C24 1.431(9) .
C24 C25 1.385(10) .
C25 C28 1.391(9) .
C25 C26 1.443(10) .
C26 C27 1.337(9) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.351(10) .
C28 H28 0.9500 .
C29 C30 1.387(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.409(11) .
C31 H31 0.9500 .
C32 C33 1.361(10) .
C32 H32 0.9500 .
C33 C34 1.381(10) .
C33 H33 0.9500 .
C34 C35 1.424(10) .
C34 C39 1.427(10) .
C35 C36 1.428(10) .
C36 C37 1.435(10) .
C37 C40 1.406(11) .
C37 C38 1.418(11) .
C38 C39 1.337(11) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.369(11) .
C40 H40 0.9500 .
C41 C42 1.383(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.423(11) .
C43 H43 0.9500 .
C44 C45 1.353(11) .
C44 H44 0.9500 .
C45 C46 1.411(12) .
C45 H45 0.9500 .
C46 C47 1.397(11) .
C46 C51 1.437(11) .
C47 C48 1.424(11) .
C48 C49 1.421(10) .
C49 C52 1.383(13) .
C49 C50 1.427(12) .
C50 C51 1.324(13) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.366(12) .
C52 H52 0.9500 .
C53 C54 1.410(10) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.384(10) .
C55 H55 0.9500 .
C56 C57 1.351(10) .
C56 H56 0.9500 .
C57 C58 1.418(11) .
C57 H57 0.9500 .
C58 C59 1.410(10) .
C58 C63 1.433(10) .
C59 C60 1.446(10) .
C60 C61 1.410(9) .
C61 C64 1.408(11) .
C61 C62 1.468(11) .
C62 C63 1.328(11) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.355(11) .
C64 H64 0.9500 .
C65 C66 1.420(10) .
C65 H65 0.9500 .
C66 H66 0.9500 .
