#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510155.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_4510155
loop_
_publ_author_name
'de Groot, Joshua'
'Gojdas, Kyle'
'Unruh, Daniel K.'
'Forbes, Tori Z.'
_publ_section_title
;
 Use of Charge-Assisted Hydrogen Bonding in the Supramolecular Assembly of
 Hybrid Uranyl Materials
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1357
_journal_paper_doi               10.1021/cg401849r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H20 N5 O39 U5'
_chemical_formula_weight         2000.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-09-26T16:51:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.569(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1783(12)
_cell_length_b                   13.5727(10)
_cell_length_c                   21.9418(13)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.47
_cell_volume                     4111.0(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_min         1.475
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.749
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.232
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.21
_refine_diff_density_rms         0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0202P)²+32.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                8622
_reflns_number_total             10334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg401849r_si_003.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510155
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_calc_flag
U1 U -0.20752(2) 0.05515(2) -0.14688(2) 0.01148(5) Uani 1 d
U2 U -0.40186(2) -0.08757(2) -0.48058(2) 0.01159(5) Uani 1 d
U3 U 0.01431(2) -0.10246(2) -0.05155(2) 0.01248(5) Uani 1 d
U4 U -0.18400(2) -0.13576(2) -0.27045(2) 0.01276(5) Uani 1 d
U5 U -0.40717(2) 0.02964(2) -0.32318(2) 0.01067(5) Uani 1 d
O1 O -0.3434(3) -0.1193(3) -0.36079(18) 0.0139(8) Uani 1 d
O2 O -0.2778(3) -0.0444(3) -0.23786(19) 0.0143(8) Uani 1 d
O3 O -0.0854(3) -0.0558(3) -0.16543(19) 0.0158(9) Uani 1 d
O4 O -0.4823(3) -0.1691(3) -0.6597(2) 0.0212(9) Uani 1 d
O5 O -0.3635(3) 0.1150(3) -0.21904(19) 0.0163(9) Uani 1 d
O6 O -0.0588(3) 0.0506(3) -0.05464(18) 0.0141(8) Uani 1 d
O7 O -0.1587(3) 0.1424(3) -0.1858(2) 0.0193(9) Uani 1 d
O8 O 0.0388(3) -0.2264(4) -0.1241(2) 0.0273(11) Uani 1 d
O9 O -0.4877(3) 0.0030(3) -0.43570(19) 0.0156(8) Uani 1 d
O10 O -0.2592(3) -0.0245(3) -0.1051(2) 0.0199(9) Uani 1 d
O11 O -0.1739(3) -0.2399(4) -0.3545(2) 0.0281(11) Uani 1 d
O12 O -0.3113(3) 0.0066(3) -0.4600(2) 0.0219(10) Uani 1 d
O13 O -0.2158(3) -0.2407(3) -0.2336(2) 0.0226(10) Uani 1 d
O14 O -0.0181(3) -0.1975(4) -0.2333(2) 0.0257(11) Uani 1 d
O15 O -0.3261(3) 0.1101(3) -0.3388(2) 0.0174(9) Uani 1 d
O16 O -0.4898(3) -0.0461(3) -0.3053(2) 0.0179(9) Uani 1 d
O17 O -0.1489(3) -0.0359(3) -0.3081(2) 0.0232(10) Uani 1 d
O18 O -0.0899(3) -0.1668(3) -0.0551(2) 0.0205(9) Uani 1 d
O19 O -0.3525(3) -0.1108(4) -0.5750(2) 0.0260(11) Uani 1 d
O20 O -0.4862(3) -0.1884(3) -0.5008(2) 0.0219(10) Uani 1 d
O21 O -0.2386(3) 0.1916(3) -0.0874(2) 0.0254(10) Uani 1 d
O22 O -0.0990(3) 0.2512(4) -0.0125(2) 0.0297(11) Uani 1 d
O23 O 0.1172(3) -0.0429(3) -0.0546(2) 0.0233(10) Uani 1 d
O24 O -0.2894(4) -0.2221(4) -0.4577(2) 0.0334(13) Uani 1 d
O25 O 0.5389(4) -0.2547(4) -0.3348(3) 0.0353(12) Uani 1 d
O26 O 0.5405(6) -0.4036(5) -0.3023(4) 0.075(2) Uani 1 d
O27 O 0.5984(5) -0.3693(5) -0.3740(3) 0.0585(18) Uani 1 d
OW1 O 0.4762(4) -0.0976(4) -0.1608(3) 0.0388(13) Uiso 1 d
OW2 O 0.3319(4) -0.2473(4) -0.0117(3) 0.0462(14) Uiso 1 d
OW3 O 0.3502(4) -0.1901(4) -0.2733(3) 0.0446(14) Uiso 1 d
OW4 O -0.3289(5) -0.5436(5) -0.5010(3) 0.0562(17) Uiso 1 d
OW5 O 0.5251(5) -0.0960(5) -0.0255(3) 0.0530(16) Uiso 1 d
OW6 O -0.0520(4) -0.4592(4) -0.2983(3) 0.0438(14) Uiso 1 d
OW7 O 0.0263(5) -0.1407(6) -0.3419(4) 0.071(2) Uiso 1 d
OW8 O 0.2491(6) -0.0082(7) -0.1387(4) 0.084(2) Uiso 1 d
OW9 O 0.2070(8) -0.0905(9) -0.2667(6) 0.125(4) Uiso 1 d
OW10 O 0.0540(9) -0.4604(10) -0.0833(6) 0.154(5) Uiso 1 d
OW11 O -0.1349(13) -0.0984(14) -0.5158(9) 0.220(7) Uiso 1 d
OW12 O -0.1430(12) -0.4061(13) -0.1431(8) 0.082(5) Uiso 0.5 d
OW13 O -0.1027(12) -0.4220(13) -0.1938(8) 0.085(5) Uiso 0.5 d
N1 N 0.1796(4) -0.3444(4) -0.1207(3) 0.0267(13) Uani 1 d
H1A H 0.2271 -0.3781 -0.1249 0.032 Uiso 1 d
H1B H 0.1405 -0.3859 -0.1124 0.032 Uiso 1 d
H1C H 0.2048 -0.3018 -0.087 0.032 Uiso 1 d
N2 N -0.3847(4) -0.3094(4) -0.6927(2) 0.0209(11) Uani 1 d
H2A H -0.3443 -0.3527 -0.6979 0.025 Uiso 1 d
H2B H -0.4122 -0.2734 -0.7298 0.025 Uiso 1 d
H2C H -0.4304 -0.3414 -0.6851 0.025 Uiso 1 d
N3 N -0.0510(4) -0.3244(5) -0.3977(3) 0.0272(13) Uani 1 d
H3A H -0.0196 -0.3575 -0.4176 0.033 Uiso 1 d
H3B H -0.0499 -0.3588 -0.3629 0.033 Uiso 1 d
H3C H -0.0224 -0.2664 -0.3836 0.033 Uiso 1 d
N4 N -0.3344(5) 0.3625(6) -0.0999(3) 0.053(2) Uani 1 d
H4A H -0.3567 0.424 -0.1049 0.064 Uiso 1 d
H4B H -0.3511 0.335 -0.14 0.064 Uiso 1 d
H4C H -0.3597 0.3279 -0.0766 0.064 Uiso 1 d
C1 C 0.0420(4) -0.2333(5) -0.1796(3) 0.0176(12) Uani 1 d
C2 C -0.2095(5) -0.2519(5) -0.4162(3) 0.0208(13) Uani 1 d
C3 C -0.1856(5) 0.2603(5) -0.0540(3) 0.0236(14) Uani 1 d
C4 C -0.3941(4) -0.1696(5) -0.6229(3) 0.0171(12) Uani 1 d
C5 C -0.2276(6) 0.3633(6) -0.0636(4) 0.0365(19) Uani 1 d
H5A H -0.2095 0.3943 -0.0196 0.044 Uiso 1 calc
H5B H -0.2001 0.4029 -0.0887 0.044 Uiso 1 calc
C6 C -0.1523(5) -0.3086(6) -0.4458(3) 0.0313(18) Uani 1 d
H6A H -0.1833 -0.3726 -0.4614 0.038 Uiso 1 calc
H6B H -0.153 -0.2727 -0.4848 0.038 Uiso 1 calc
C7 C 0.1242(5) -0.2905(6) -0.1832(3) 0.0346(19) Uani 1 d
H7A H 0.0984 -0.3374 -0.2205 0.042 Uiso 1 calc
H7B H 0.1675 -0.2452 -0.1923 0.042 Uiso 1 calc
C8 C -0.3306(5) -0.2445(5) -0.6356(3) 0.0265(15) Uani 1 d
H8A H -0.28 -0.2102 -0.6441 0.032 Uiso 1 calc
H8B H -0.2988 -0.2849 -0.5953 0.032 Uiso 1 calc
N5 N 0.5577(5) -0.3432(5) -0.3387(3) 0.0306(14) Uani 1 d
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 0 '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 0.006 '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
O7 U1 O10 175.6(2) . .
O7 U1 O2 96.31(17) . .
O10 U1 O2 86.88(17) . .
O7 U1 O6 89.34(16) . .
O10 U1 O6 90.68(16) . .
O2 U1 O6 132.83(14) . .
O7 U1 O5 87.20(17) . .
O10 U1 O5 91.15(17) . .
O2 U1 O5 69.19(14) . .
O6 U1 O5 157.98(14) . .
O7 U1 O21 87.92(18) . .
O10 U1 O21 87.75(18) . .
O2 U1 O21 143.25(14) . .
O6 U1 O21 83.53(14) . .
O5 U1 O21 74.61(14) . .
O7 U1 O3 80.90(17) . .
O10 U1 O3 103.12(17) . .
O2 U1 O3 67.42(13) . .
O6 U1 O3 67.38(13) . .
O5 U1 O3 133.18(13) . .
O21 U1 O3 148.78(14) . .
O7 U1 U3 100.80(13) . .
O10 U1 U3 81.68(14) . .
O2 U1 U3 97.69(10) . .
O6 U1 U3 35.66(10) . .
O5 U1 U3 165.49(10) . .
O21 U1 U3 117.41(10) . .
O3 U1 U3 38.59(9) . .
O7 U1 U5 83.55(13) . .
O10 U1 U5 97.57(13) . .
O2 U1 U5 33.94(10) . .
O6 U1 U5 163.04(10) . .
O5 U1 U5 37.23(10) . .
O21 U1 U5 111.46(10) . .
O3 U1 U5 96.22(8) . .
U3 U1 U5 131.031(8) . .
O7 U1 U4 86.07(14) . .
O10 U1 U4 98.15(14) . .
O2 U1 U4 30.08(10) . .
O6 U1 U4 104.65(10) . .
O5 U1 U4 96.81(10) . .
O21 U1 U4 169.76(11) . .
O3 U1 U4 37.63(9) . .
U3 U1 U4 71.948(7) . .
U5 U1 U4 59.623(6) . .
O12 U2 O20 175.9(2) . .
O12 U2 O9 94.32(18) . 3_454
O20 U2 O9 88.51(18) . 3_454
O12 U2 O9 91.34(18) . .
O20 U2 O9 92.34(18) . .
O9 U2 O9 73.14(15) 3_454 .
O12 U2 O24 94.9(2) . .
O20 U2 O24 81.1(2) . .
O9 U2 O24 142.18(15) 3_454 .
O9 U2 O24 143.04(15) . .
O12 U2 O1 87.58(16) . .
O20 U2 O1 91.99(17) . .
O9 U2 O1 142.52(14) 3_454 .
O9 U2 O1 69.40(13) . .
O24 U2 O1 74.51(14) . .
O12 U2 O19 80.51(17) . .
O20 U2 O19 97.30(18) . .
O9 U2 O19 76.30(15) 3_454 .
O9 U2 O19 147.64(15) . .
O24 U2 O19 69.22(16) . .
O1 U2 O19 140.49(14) . .
O12 U2 U2 93.49(15) . 3_454
O20 U2 U2 90.56(14) . 3_454
O9 U2 U2 37.21(10) 3_454 3_454
O9 U2 U2 35.93(9) . 3_454
O24 U2 U2 171.60(14) . 3_454
O1 U2 U2 105.32(9) . 3_454
O19 U2 U2 112.86(11) . 3_454
O12 U2 U5 77.22(14) . .
O20 U2 U5 105.01(14) . .
O9 U2 U5 103.85(10) 3_454 .
O9 U2 U5 32.99(9) . .
O24 U2 U5 113.96(11) . .
O1 U2 U5 40.21(9) . .
O19 U2 U5 157.69(11) . .
U2 U2 U5 67.460(8) 3_454 .
O18 U3 O23 175.1(2) . .
O18 U3 O6 94.42(17) . 3
O23 U3 O6 90.41(18) . 3
O18 U3 O6 91.85(18) . .
O23 U3 O6 90.47(18) . .
O6 U3 O6 71.77(15) 3 .
O18 U3 O3 85.41(17) . .
O23 U3 O3 91.36(17) . .
O6 U3 O3 141.30(14) 3 .
O6 U3 O3 69.56(13) . .
O18 U3 O8 90.40(18) . .
O23 U3 O8 85.11(19) . .
O6 U3 O8 145.71(14) 3 .
O6 U3 O8 142.06(14) . .
O3 U3 O8 72.89(14) . .
O18 U3 O22 82.41(18) . 3
O23 U3 O22 97.72(19) . 3
O6 U3 O22 78.89(15) 3 3
O6 U3 O22 149.58(14) . 3
O3 U3 O22 138.91(14) . 3
O8 U3 O22 68.14(15) . 3
O18 U3 U3 93.84(14) . 3
O23 U3 U3 90.55(15) . 3
O6 U3 U3 36.70(10) 3 3
O6 U3 U3 35.08(9) . 3
O3 U3 U3 104.62(10) . 3
O8 U3 U3 174.91(12) . 3
O22 U3 U3 115.21(11) 3 3
O18 U3 U1 71.58(14) . .
O23 U3 U1 108.24(14) . .
O6 U3 U1 102.08(10) 3 .
O6 U3 U1 35.33(9) . .
O3 U3 U1 41.35(9) . .
O8 U3 U1 111.62(10) . .
O22 U3 U1 153.98(12) 3 .
U3 U3 U1 67.247(8) 3 .
O17 U4 O13 177.2(2) . .
O17 U4 O2 94.56(18) . .
O13 U4 O2 88.25(18) . .
O17 U4 O11 87.99(19) . .
O13 U4 O11 89.65(19) . .
O2 U4 O11 147.03(14) . .
O17 U4 O1 86.55(17) . .
O13 U4 O1 94.43(17) . .
O2 U4 O1 69.81(13) . .
O11 U4 O1 77.56(14) . .
O17 U4 O3 85.07(17) . .
O13 U4 O3 95.88(17) . .
O2 U4 O3 70.63(13) . .
O11 U4 O3 142.26(14) . .
O1 U4 O3 138.66(13) . .
O17 U4 O14 87.16(18) . .
O13 U4 O14 90.61(18) . .
O2 U4 O14 142.41(14) . .
O11 U4 O14 70.50(15) . .
O1 U4 O14 147.63(14) . .
O3 U4 O14 72.13(14) . .
O17 U4 U5 79.09(14) . .
O13 U4 U5 103.36(14) . .
O2 U4 U5 33.08(10) . .
O11 U4 U5 116.70(11) . .
O1 U4 U5 40.37(9) . .
O3 U4 U5 98.29(9) . .
O14 U4 U5 163.98(12) . .
O17 U4 U1 86.99(15) . .
O13 U4 U1 95.45(14) . .
O2 U4 U1 30.92(10) . .
O11 U4 U1 174.18(12) . .
O1 U4 U1 99.20(9) . .
O3 U4 U1 40.01(9) . .
O14 U4 U1 112.14(10) . .
U5 U4 U1 59.377(6) . .
O15 U5 O16 177.12(19) . .
O15 U5 O9 89.51(17) . .
O16 U5 O9 92.12(17) . .
O15 U5 O2 90.02(16) . .
O16 U5 O2 90.53(17) . .
O9 U5 O2 134.58(14) . .
O15 U5 O5 87.00(17) . .
O16 U5 O5 90.58(16) . .
O9 U5 O5 156.80(14) . .
O2 U5 O5 68.39(13) . .
O15 U5 O4 88.88(17) . 3_454
O16 U5 O4 88.85(17) . 3_454
O9 U5 O4 86.10(14) . 3_454
O2 U5 O4 139.29(14) . 3_454
O5 U5 O4 70.91(14) . 3_454
O15 U5 O1 92.23(17) . .
O16 U5 O1 90.58(17) . .
O9 U5 O1 67.99(13) . .
O2 U5 O1 66.65(13) . .
O5 U5 O1 135.04(13) . .
O4 U5 O1 154.05(13) 3_454 .
O15 U5 U1 79.53(13) . .
O16 U5 U1 99.44(13) . .
O9 U5 U1 162.69(10) . .
O2 U5 U1 33.45(10) . .
O5 U5 U1 36.89(9) . .
O4 U5 U1 106.84(10) 3_454 .
O1 U5 U1 98.84(8) . .
O15 U5 U4 79.76(13) . .
O16 U5 U4 102.12(13) . .
O9 U5 U4 104.08(10) . .
O2 U5 U4 31.71(10) . .
O5 U5 U4 97.85(9) . .
O4 U5 U4 164.56(10) 3_454 .
O1 U5 U4 38.38(8) . .
U1 U5 U4 61.000(6) . .
O15 U5 U2 78.84(13) . .
O16 U5 U2 103.79(13) . .
O9 U5 U2 33.11(10) . .
O2 U5 U2 102.77(10) . .
O5 U5 U2 163.44(10) . .
O4 U5 U2 116.86(10) 3_454 .
O1 U5 U2 38.59(8) . .
U1 U5 U2 130.285(8) . .
U4 U5 U2 71.391(7) . .
U4 O1 U2 133.77(17) . .
U4 O1 U5 101.25(13) . .
U2 O1 U5 101.20(14) . .
U4 O2 U1 119.00(17) . .
U4 O2 U5 115.21(16) . .
U1 O2 U5 112.60(17) . .
U3 O3 U4 138.03(19) . .
U3 O3 U1 100.07(14) . .
U4 O3 U1 102.36(14) . .
C4 O4 U5 125.9(4) . 3_454
U1 O5 U5 105.88(15) . .
U3 O6 U1 131.10(18) 3 .
U3 O6 U3 108.23(15) 3 .
U1 O6 U3 109.02(16) . .
C1 O8 U3 140.1(4) . .
U2 O9 U5 133.86(19) 3_454 .
U2 O9 U2 106.86(15) 3_454 .
U5 O9 U2 113.90(16) . .
C2 O11 U4 141.6(4) . .
C1 O14 U4 133.8(4) . .
C4 O19 U2 123.6(4) . .
C3 O21 U1 131.5(4) . .
C3 O22 U3 128.9(5) . 3
C2 O24 U2 142.3(4) . .
C7 N1 H1A 109.4 . .
C7 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C7 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C8 N2 H2A 109.4 . .
C8 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C8 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C6 N3 H3A 109.5 . .
C6 N3 H3B 109.4 . .
H3A N3 H3B 109.5 . .
C6 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C5 N4 H4A 109.5 . .
C5 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C5 N4 H4C 109.4 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
O8 C1 O14 125.8(6) . .
O8 C1 C7 117.6(5) . .
O14 C1 C7 116.6(5) . .
O11 C2 O24 127.3(6) . .
O11 C2 C6 118.2(5) . .
O24 C2 C6 114.5(5) . .
O21 C3 O22 125.2(6) . .
O21 C3 C5 118.4(6) . .
O22 C3 C5 116.4(6) . .
O4 C4 O19 124.7(6) . .
O4 C4 C8 118.9(5) . .
O19 C4 C8 116.4(5) . .
N4 C5 C3 111.8(6) . .
N4 C5 H5A 109.3 . .
C3 C5 H5A 109.3 . .
N4 C5 H5B 109.3 . .
C3 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
N3 C6 C2 112.6(5) . .
N3 C6 H6A 109.1 . .
C2 C6 H6A 109.1 . .
N3 C6 H6B 109.1 . .
C2 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
N1 C7 C1 111.9(5) . .
N1 C7 H7A 109.2 . .
C1 C7 H7A 109.2 . .
N1 C7 H7B 109.2 . .
C1 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N2 C8 C4 112.9(5) . .
N2 C8 H8A 109 . .
C4 C8 H8A 109 . .
N2 C8 H8B 109 . .
C4 C8 H8B 109 . .
H8A C8 H8B 107.8 . .
O27 N5 O26 120.7(7) . .
O27 N5 O25 120.8(6) . .
O26 N5 O25 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O7 1.791(4) .
U1 O10 1.796(4) .
U1 O2 2.275(4) .
U1 O6 2.323(4) .
U1 O5 2.378(4) .
U1 O21 2.422(4) .
U1 O3 2.549(4) .
U1 U3 3.7988(4) .
U1 U5 3.8104(4) .
U1 U4 3.8727(3) .
U2 O12 1.792(4) .
U2 O20 1.799(4) .
U2 O9 2.223(4) 3_454
U2 O9 2.291(4) .
U2 O24 2.405(4) .
U2 O1 2.437(4) .
U2 O19 2.498(4) .
U2 U2 3.6250(5) 3_454
U2 U5 3.8335(3) .
U3 O18 1.780(4) .
U3 O23 1.785(4) .
U3 O6 2.252(4) 3
U3 O6 2.342(4) .
U3 O3 2.406(4) .
U3 O8 2.447(4) .
U3 O22 2.490(5) 3
U3 U3 3.7228(5) 3
U4 O17 1.780(5) .
U4 O13 1.799(4) .
U4 O2 2.219(4) .
U4 O11 2.379(4) .
U4 O1 2.418(4) .
U4 O3 2.421(4) .
U4 O14 2.449(4) .
U4 U5 3.8200(4) .
U5 O15 1.782(4) .
U5 O16 1.787(4) .
U5 O9 2.283(4) .
U5 O2 2.305(4) .
U5 O5 2.397(4) .
U5 O4 2.453(4) 3_454
U5 O1 2.523(4) .
O4 C4 1.243(7) .
O4 U5 2.453(4) 3_454
O6 U3 2.252(4) 3
O8 C1 1.242(7) .
O9 U2 2.223(4) 3_454
O11 C2 1.242(7) .
O14 C1 1.250(7) .
O19 C4 1.261(7) .
O21 C3 1.250(8) .
O22 C3 1.255(8) .
O22 U3 2.490(5) 3
O24 C2 1.244(7) .
O25 N5 1.246(8) .
O26 N5 1.245(8) .
O27 N5 1.227(8) .
OW12 OW13 1.49(2) .
N1 C7 1.472(8) .
N1 H1A 0.89 .
N1 H1B 0.89 .
N1 H1C 0.8901 .
N2 C8 1.472(8) .
N2 H2A 0.8899 .
N2 H2B 0.8898 .
N2 H2C 0.89 .
N3 C6 1.475(8) .
N3 H3A 0.8901 .
N3 H3B 0.89 .
N3 H3C 0.8901 .
N4 C5 1.479(10) .
N4 H4A 0.8899 .
N4 H4B 0.8901 .
N4 H4C 0.8899 .
C1 C7 1.501(9) .
C2 C6 1.495(8) .
C3 C5 1.516(9) .
C4 C8 1.503(9) .
C5 H5A 0.98 .
C5 H5B 0.98 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
