#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508837
loop_
_publ_author_name
'Borkowski, Lauren A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation II. Mixed Aliphatic
 Carboxylate/Aromatic Pyridyl Coordination Polymers:  Synthesis,
 Crystal Structures, and Sensitized Luminescence
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2248
_journal_paper_doi               10.1021/cg060330g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C24 H32 N2 O20 U4, H2 O'
_chemical_formula_sum            'C24 H34 N2 O21 U4'
_chemical_formula_weight         1638.65
_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                 105.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3325(15)
_cell_length_b                   10.7195(7)
_cell_length_c                   33.626(2)
_cell_measurement_temperature    298(2)
_cell_volume                     7412.4(8)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26538
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    17.508
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                5113
_reflns_number_total             7536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060330gsup1.cif
_cod_data_source_block           8
_cod_original_cell_volume        7412.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4508837
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 0.40099(2) 0.62552(4) 0.119297(14) 0.02629(12) Uani 1 1 d .
U2 U 0.32693(2) 0.88854(3) 0.174372(13) 0.02250(12) Uani 1 1 d .
U3 U 0.22286(2) 1.17318(4) 0.127882(13) 0.02531(12) Uani 1 1 d .
U4 U 0.30258(2) 0.91705(4) 0.062637(13) 0.02451(12) Uani 1 1 d .
O1 O 0.3498(4) 0.8045(6) 0.1194(2) 0.031(2) Uani 1 1 d .
O2 O 0.2797(4) 1.0098(6) 0.1179(2) 0.0256(19) Uani 1 1 d .
O3 O 0.3275(4) 0.5422(7) 0.0996(3) 0.042(2) Uani 1 1 d .
O4 O 0.4775(4) 0.6989(7) 0.1390(3) 0.040(2) Uani 1 1 d .
O5 O 0.2522(4) 0.8078(7) 0.1680(2) 0.034(2) Uani 1 1 d .
O6 O 0.4016(4) 0.9708(7) 0.1867(2) 0.041(2) Uani 1 1 d .
O7 O 0.1504(4) 1.0867(7) 0.1206(3) 0.058(3) Uani 1 1 d .
O8 O 0.2909(4) 1.2734(7) 0.1364(3) 0.043(2) Uani 1 1 d .
O9 O 0.2344(4) 0.8150(7) 0.0536(3) 0.045(2) Uani 1 1 d .
O10 O 0.3707(4) 1.0173(7) 0.0681(2) 0.034(2) Uani 1 1 d .
O11 O 0.4345(5) 0.5920(8) 0.0553(3) 0.051(3) Uani 1 1 d .
O12 O 0.3692(5) 0.7454(7) 0.0478(3) 0.042(2) Uani 1 1 d .
O13 O 0.2750(5) 1.0709(6) 0.1945(2) 0.039(2) Uani 1 1 d .
O14 O 0.2168(5) 1.2307(7) 0.2010(2) 0.041(2) Uani 1 1 d .
O15 O 0.4192(5) 0.5042(7) 0.1849(3) 0.047(3) Uani 1 1 d .
O16 O 0.3804(5) 0.6868(7) 0.1905(3) 0.049(3) Uani 1 1 d .
O17 O 0.1964(6) 1.2152(11) 0.0590(3) 0.088(4) Uani 1 1 d .
O18 O 0.2271(6) 1.0687(9) 0.0244(3) 0.071(4) Uani 1 1 d .
O19 O 0.3471(5) 0.8665(7) 0.2502(3) 0.034(2) Uani 1 1 d D
O20 O 0.2916(6) 0.9202(7) -0.0154(3) 0.048(3) Uani 1 1 d D
OW1 O 0.5318(7) 0.8724(14) 0.2077(5) 0.113(5) Uani 1 1 d D
N1 N 0.4668(5) 0.4220(7) 0.1200(3) 0.024(2) Uani 1 1 d .
N2 N 0.1539(5) 1.3733(8) 0.1226(3) 0.030(2) Uani 1 1 d .
C1 C 0.4787(6) 0.2011(9) 0.1278(4) 0.034(3) Uani 1 1 d .
H1 H 0.4608 0.1255 0.1327 0.041 Uiso 1 1 calc R
C2 C 0.4443(6) 0.3095(9) 0.1275(4) 0.035(3) Uani 1 1 d .
H2 H 0.4037 0.3051 0.1327 0.042 Uiso 1 1 calc R
C3 C 0.5247(6) 0.4251(9) 0.1136(3) 0.029(3) Uani 1 1 d .
H3 H 0.5413 0.5024 0.1090 0.035 Uiso 1 1 calc R
C4 C 0.5632(6) 0.3204(9) 0.1133(4) 0.030(3) Uani 1 1 d .
H4 H 0.6038 0.3283 0.1083 0.036 Uiso 1 1 calc R
C5 C 0.5399(6) 0.2032(9) 0.1207(3) 0.027(3) Uani 1 1 d .
C6 C 0.5787(6) 0.0884(9) 0.1203(3) 0.023(3) Uani 1 1 d .
C7 C 0.5515(7) -0.0289(10) 0.1151(4) 0.048(4) Uani 1 1 d .
H7 H 0.5068 -0.0383 0.1105 0.058 Uiso 1 1 calc R
C8 C 0.0906(8) 1.3664(11) 0.1167(5) 0.058(5) Uani 1 1 d .
H8 H 0.0711 1.2881 0.1134 0.070 Uiso 1 1 calc R
C9 C 0.1800(7) 1.4859(10) 0.1257(4) 0.041(4) Uani 1 1 d .
H9 H 0.2244 1.4917 0.1283 0.049 Uiso 1 1 calc R
C10 C 0.6465(6) 0.0934(10) 0.1253(4) 0.041(3) Uani 1 1 d .
H10 H 0.6680 0.1698 0.1282 0.049 Uiso 1 1 calc R
C11 C 0.4084(6) 0.6789(11) 0.0342(4) 0.033(3) Uani 1 1 d .
C12 C 0.4189(8) 0.7053(13) -0.0073(4) 0.057(4) Uani 1 1 d .
H12A H 0.3807 0.7465 -0.0244 0.069 Uiso 1 1 calc R
H12B H 0.4246 0.6273 -0.0204 0.069 Uiso 1 1 calc R
C13 C 0.4773(8) 0.7864(15) -0.0039(5) 0.066(5) Uani 1 1 d .
H13A H 0.4828 0.8410 0.0197 0.079 Uiso 1 1 calc R
H13B H 0.4701 0.8382 -0.0284 0.079 Uiso 1 1 calc R
C22 C 0.4152(7) 0.4279(12) 0.2650(4) 0.057(4) Uani 1 1 d .
H22A H 0.4453 0.3865 0.2522 0.069 Uiso 1 1 calc R
H22B H 0.4334 0.4247 0.2946 0.069 Uiso 1 1 calc R
C21 C 0.3516(8) 0.3606(12) 0.2538(4) 0.055(4) Uani 1 1 d .
H21A H 0.3338 0.3628 0.2241 0.066 Uiso 1 1 calc R
H21B H 0.3213 0.4031 0.2662 0.066 Uiso 1 1 calc R
C20 C 0.3586(7) 0.2222(11) 0.2685(4) 0.048(4) Uani 1 1 d .
H20A H 0.3845 0.1779 0.2533 0.057 Uiso 1 1 calc R
H20B H 0.3821 0.2203 0.2974 0.057 Uiso 1 1 calc R
C19 C 0.2939(7) 1.1526(10) 0.2630(4) 0.042(4) Uani 1 1 d .
H19A H 0.3020 1.0677 0.2731 0.050 Uiso 1 1 calc R
H19B H 0.2676 1.1940 0.2785 0.050 Uiso 1 1 calc R
C18 C 0.2592(7) 1.1519(11) 0.2179(4) 0.038(3) Uani 1 1 d .
C24 C 0.4013(7) 0.5816(11) 0.2062(4) 0.037(3) Uani 1 1 d .
C23 C 0.4076(7) 0.5618(11) 0.2512(4) 0.044(4) Uani 1 1 d .
H23A H 0.3693 0.5957 0.2577 0.052 Uiso 1 1 calc R
H23B H 0.4449 0.6084 0.2670 0.052 Uiso 1 1 calc R
C14 C 0.5405(8) 0.7085(14) 0.0008(5) 0.067(5) Uani 1 1 d .
H14A H 0.5551 0.6762 0.0287 0.080 Uiso 1 1 calc R
H14B H 0.5315 0.6381 -0.0180 0.080 Uiso 1 1 calc R
C15 C 0.5904(8) 0.7827(13) -0.0079(5) 0.064(5) Uani 1 1 d .
H15A H 0.6050 0.8428 0.0142 0.077 Uiso 1 1 calc R
H15B H 0.5724 0.8289 -0.0332 0.077 Uiso 1 1 calc R
C16 C 0.6491(6) 0.7083(11) -0.0126(4) 0.041(3) Uani 1 1 d .
H16A H 0.6334 0.6382 -0.0307 0.049 Uiso 1 1 calc R
H16B H 0.6743 0.7610 -0.0260 0.049 Uiso 1 1 calc R
C17 C 0.1927(7) 1.1604(12) 0.0261(4) 0.043(4) Uani 1 1 d .
HW1 H 0.522(8) 0.927(10) 0.221(4) 0.064 Uiso 1 1 d D
HW2 H 0.528(8) 0.808(7) 0.195(4) 0.064 Uiso 1 1 d D
H19C H 0.321(5) 0.920(9) 0.248(4) 0.064 Uiso 1 1 d D
H19D H 0.326(6) 0.825(11) 0.261(4) 0.064 Uiso 1 1 d D
H20C H 0.282(7) 0.851(5) -0.024(4) 0.064 Uiso 1 1 d D
H20D H 0.268(6) 0.972(9) -0.029(4) 0.064 Uiso 1 1 d 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 0.0000 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
O3 U1 O4 176.0(4) . .
O3 U1 O1 92.8(3) . .
O4 U1 O1 91.2(3) . .
O3 U1 O11 92.0(4) . .
O4 U1 O11 86.5(4) . .
O1 U1 O11 112.7(3) . .
O3 U1 O15 88.9(3) . .
O4 U1 O15 89.4(4) . .
O1 U1 O15 114.3(3) . .
O11 U1 O15 132.9(3) . .
O3 U1 N1 90.2(3) . .
O4 U1 N1 85.8(3) . .
O1 U1 N1 177.0(3) . .
O11 U1 N1 66.6(3) . .
O15 U1 N1 66.3(3) . .
O3 U1 O16 96.9(4) . .
O4 U1 O16 84.8(4) . .
O1 U1 O16 65.1(3) . .
O11 U1 O16 171.0(3) . .
O15 U1 O16 49.6(2) . .
N1 U1 O16 115.1(3) . .
O3 U1 O12 85.3(3) . .
O4 U1 O12 96.5(3) . .
O1 U1 O12 64.7(3) . .
O11 U1 O12 49.0(3) . .
O15 U1 O12 174.1(3) . .
N1 U1 O12 115.1(3) . .
O16 U1 O12 129.8(2) . .
O3 U1 C24 93.3(4) . .
O4 U1 C24 86.6(4) . .
O1 U1 C24 90.5(3) . .
O11 U1 C24 155.9(3) . .
O15 U1 C24 24.0(3) . .
N1 U1 C24 89.9(3) . .
O16 U1 C24 25.5(3) . .
O12 U1 C24 154.9(3) . .
O3 U1 C11 90.4(4) . .
O4 U1 C11 89.7(4) . .
O1 U1 C11 89.3(3) . .
O11 U1 C11 23.6(3) . .
O15 U1 C11 156.4(3) . .
N1 U1 C11 90.2(3) . .
O16 U1 C11 153.6(3) . .
O12 U1 C11 25.5(3) . .
C24 U1 C11 176.3(3) . .
O3 U1 U2 96.3(3) . .
O4 U1 U2 87.2(3) . .
O1 U1 U2 27.70(19) . .
O11 U1 U2 139.63(19) . .
O15 U1 U2 86.85(19) . .
N1 U1 U2 152.26(19) . .
O16 U1 U2 37.44(16) . .
O12 U1 U2 92.36(17) . .
C24 U1 U2 62.9(2) . .
C11 U1 U2 116.6(2) . .
O3 U1 U4 85.1(2) . .
O4 U1 U4 98.5(2) . .
O1 U1 U4 27.83(19) . .
O11 U1 U4 86.26(19) . .
O15 U1 U4 140.6(2) . .
N1 U1 U4 152.31(19) . .
O16 U1 U4 92.59(17) . .
O12 U1 U4 37.39(17) . .
C24 U1 U4 117.6(3) . .
C11 U1 U4 62.6(2) . .
U2 U1 U4 55.396(11) . .
O6 U2 O5 173.4(4) . .
O6 U2 O1 90.8(4) . .
O5 U2 O1 95.2(3) . .
O6 U2 O2 94.7(3) . .
O5 U2 O2 89.7(3) . .
O1 U2 O2 71.8(3) . .
O6 U2 O13 89.0(4) . .
O5 U2 O13 88.0(3) . .
O1 U2 O13 140.7(3) . .
O2 U2 O13 69.1(2) . .
O6 U2 O16 92.9(4) . .
O5 U2 O16 86.9(3) . .
O1 U2 O16 68.4(3) . .
O2 U2 O16 139.6(3) . .
O13 U2 O16 150.8(3) . .
O6 U2 O19 84.6(3) . .
O5 U2 O19 89.0(3) . .
O1 U2 O19 143.0(3) . .
O2 U2 O19 145.1(3) . .
O13 U2 O19 76.0(3) . .
O16 U2 O19 75.2(3) . .
O6 U2 U4 94.1(3) . .
O5 U2 U4 92.3(2) . .
O1 U2 U4 35.38(18) . .
O2 U2 U4 36.46(17) . .
O13 U2 U4 105.50(18) . .
O16 U2 U4 103.43(19) . .
O19 U2 U4 178.1(2) . .
O6 U2 U3 94.9(3) . .
O5 U2 U3 86.3(2) . .
O1 U2 U3 102.34(18) . .
O2 U2 U3 30.53(17) . .
O13 U2 U3 38.69(18) . .
O16 U2 U3 168.0(2) . .
O19 U2 U3 114.6(2) . .
U4 U2 U3 66.970(11) . .
O6 U2 U1 91.1(3) . .
O5 U2 U1 93.1(2) . .
O1 U2 U1 27.47(18) . .
O2 U2 U1 99.18(17) . .
O13 U2 U1 168.21(18) . .
O16 U2 U1 40.98(19) . .
O19 U2 U1 115.76(19) . .
U4 U2 U1 62.729(11) . .
U3 U2 U1 129.634(14) . .
O6 U2 H19C 89(3) . .
O5 U2 H19C 84(3) . .
O1 U2 H19C 160.9(12) . .
O2 U2 H19C 127.2(11) . .
O13 U2 H19C 58.4(12) . .
O16 U2 H19C 92.5(13) . .
O19 U2 H19C 18.1(9) . .
U4 U2 H19C 163.6(9) . .
U3 U2 H19C 96.7(11) . .
U1 U2 H19C 133.4(12) . .
O7 U3 O8 174.0(4) . .
O7 U3 O2 93.3(3) . .
O8 U3 O2 92.7(3) . .
O7 U3 O17 89.5(5) . .
O8 U3 O17 90.9(5) . .
O2 U3 O17 90.1(3) . .
O7 U3 O13 93.4(4) . .
O8 U3 O13 88.3(3) . .
O2 U3 O13 69.7(2) . .
O17 U3 O13 159.6(3) . .
O7 U3 O14 89.7(4) . .
O8 U3 O14 86.9(4) . .
O2 U3 O14 120.3(2) . .
O17 U3 O14 149.6(3) . .
O13 U3 O14 50.7(2) . .
O7 U3 N2 88.0(3) . .
O8 U3 N2 86.2(3) . .
O2 U3 N2 167.4(3) . .
O17 U3 N2 77.4(3) . .
O13 U3 N2 122.8(3) . .
O14 U3 N2 72.1(3) . .
O7 U3 C18 94.8(4) . .
O8 U3 C18 84.2(4) . .
O2 U3 C18 95.2(3) . .
O17 U3 C18 173.0(4) . .
O13 U3 C18 25.7(3) . .
O14 U3 C18 25.4(3) . .
N2 U3 C18 97.2(3) . .
O7 U3 U2 91.7(3) . .
O8 U3 U2 93.2(2) . .
O2 U3 U2 31.98(18) . .
O17 U3 U2 122.0(3) . .
O13 U3 U2 37.83(16) . .
O14 U3 U2 88.41(17) . .
N2 U3 U2 160.6(2) . .
C18 U3 U2 63.5(2) . .
O10 U4 O9 176.1(4) . .
O10 U4 O1 93.9(3) . .
O9 U4 O1 88.6(3) . .
O10 U4 O2 89.9(3) . .
O9 U4 O2 93.7(3) . .
O1 U4 O2 71.7(2) . .
O10 U4 O18 93.4(4) . .
O9 U4 O18 85.6(4) . .
O1 U4 O18 153.9(3) . .
O2 U4 O18 83.3(3) . .
O10 U4 O12 88.4(3) . .
O9 U4 O12 89.7(3) . .
O1 U4 O12 67.6(3) . .
O2 U4 O12 139.1(3) . .
O18 U4 O12 137.7(3) . .
O10 U4 O20 87.0(3) . .
O9 U4 O20 89.2(4) . .
O1 U4 O20 140.3(3) . .
O2 U4 O20 148.0(3) . .
O18 U4 O20 65.1(3) . .
O12 U4 O20 72.8(3) . .
O10 U4 U2 93.2(2) . .
O9 U4 U2 90.6(3) . .
O1 U4 U2 34.81(18) . .
O2 U4 U2 36.96(16) . .
O18 U4 U2 119.7(2) . .
O12 U4 U2 102.31(19) . .
O20 U4 U2 175.1(2) . .
O10 U4 U1 96.5(2) . .
O9 U4 U1 84.3(3) . .
O1 U4 U1 27.18(18) . .
O2 U4 U1 98.82(16) . .
O18 U4 U1 169.9(3) . .
O12 U4 U1 40.93(19) . .
O20 U4 U1 113.22(19) . .
U2 U4 U1 61.874(11) . .
U1 O1 U2 124.8(3) . .
U1 O1 U4 125.0(3) . .
U2 O1 U4 109.8(3) . .
U3 O2 U4 135.9(3) . .
U3 O2 U2 117.5(3) . .
U4 O2 U2 106.6(3) . .
C11 O11 U1 101.8(8) . .
C11 O12 U4 164.4(8) . .
C11 O12 U1 91.2(7) . .
U4 O12 U1 101.7(3) . .
C18 O13 U2 159.0(8) . .
C18 O13 U3 97.4(7) . .
U2 O13 U3 103.5(3) . .
C18 O14 U3 93.3(7) . .
C24 O15 U1 99.6(7) . .
C24 O16 U2 165.6(9) . .
C24 O16 U1 91.8(7) . .
U2 O16 U1 101.6(3) . .
C17 O17 U3 139.1(10) . .
C17 O18 U4 146.5(9) . .
U2 O19 H19C 86(10) . .
U2 O19 H19D 124(10) . .
H19C O19 H19D 88(10) . .
U4 O20 H20C 108(10) . .
U4 O20 H20D 118(10) . .
H20C O20 H20D 112(10) . .
HW1 OW1 HW2 158(10) . .
C3 N1 C2 117.0(9) . .
C3 N1 U1 120.7(7) . .
C2 N1 U1 122.4(8) . .
C8 N2 C9 117.3(10) . .
C8 N2 U3 120.5(7) . .
C9 N2 U3 122.2(8) . .
C2 C1 C5 120.8(11) . .
C2 C1 H1 119.6 . .
C5 C1 H1 119.6 . .
N1 C2 C1 122.8(12) . .
N1 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
N1 C3 C4 124.4(10) . .
N1 C3 H3 117.8 . .
C4 C3 H3 117.8 . .
C3 C4 C5 119.0(11) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C1 C5 C4 116.1(10) . .
C1 C5 C6 122.7(10) . .
C4 C5 C6 121.2(11) . .
C7 C6 C10 115.7(10) . .
C7 C6 C5 122.8(11) . .
C10 C6 C5 121.5(10) . .
C6 C7 C8 120.3(13) . 3_535
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 3_535 .
N2 C8 C7 122.8(12) . 3_465
N2 C8 H8 118.6 . .
C7 C8 H8 118.6 3_465 .
N2 C9 C10 124.5(13) . 3_465
N2 C9 H9 117.7 . .
C10 C9 H9 117.7 3_465 .
C9 C10 C6 119.3(11) 3_535 .
C9 C10 H10 120.3 3_535 .
C6 C10 H10 120.3 . .
O11 C11 O12 117.5(11) . .
O11 C11 C12 122.1(12) . .
O12 C11 C12 120.3(11) . .
O11 C11 U1 54.6(6) . .
O12 C11 U1 63.4(6) . .
C12 C11 U1 174.6(10) . .
C11 C12 C13 111.6(12) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 112.2(13) . .
C12 C13 H13A 109.2 . .
C14 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C14 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C21 C22 C23 111.6(12) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C22 C21 C20 112.1(12) . .
C22 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C19 C20 C21 114.7(11) 1_545 .
C19 C20 H20A 108.6 1_545 .
C21 C20 H20A 108.6 . .
C19 C20 H20B 108.6 1_545 .
C21 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C18 C19 C20 108.1(11) . 1_565
C18 C19 H19A 110.1 . .
C20 C19 H19A 110.1 1_565 .
C18 C19 H19B 110.1 . .
C20 C19 H19B 110.1 1_565 .
H19A C19 H19B 108.4 . .
O14 C18 O13 117.0(11) . .
O14 C18 C19 123.8(10) . .
O13 C18 C19 119.1(11) . .
O14 C18 U3 61.3(6) . .
O13 C18 U3 57.0(6) . .
C19 C18 U3 165.6(10) . .
O15 C24 O16 119.0(12) . .
O15 C24 C23 122.6(11) . .
O16 C24 C23 118.2(11) . .
O15 C24 U1 56.4(6) . .
O16 C24 U1 62.6(6) . .
C23 C24 U1 175.1(10) . .
C24 C23 C22 114.8(11) . .
C24 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
C24 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.5 . .
C15 C14 C13 110.8(12) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 114.1(12) . .
C14 C15 H15A 108.7 . .
C16 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
C16 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C17 C16 C15 115.7(12) 3_545 .
C17 C16 H16A 108.4 3_545 .
C15 C16 H16A 108.4 . .
C17 C16 H16B 108.4 3_545 .
C15 C16 H16B 108.4 . .
H16A C16 H16B 107.4 . .
O18 C17 O17 121.3(13) . .
O18 C17 C16 118.7(13) . 3_455
O17 C17 C16 119.9(12) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 1.773(8) .
U1 O4 1.774(8) .
U1 O1 2.208(7) .
U1 O11 2.467(9) .
U1 O15 2.500(8) .
U1 N1 2.592(8) .
U1 O16 2.630(8) .
U1 O12 2.649(8) .
U1 C24 2.960(13) .
U1 C11 2.963(12) .
U1 U2 3.9283(6) .
U1 U4 3.9592(6) .
U2 O6 1.771(8) .
U2 O5 1.777(8) .
U2 O1 2.225(7) .
U2 O2 2.300(7) .
U2 O13 2.429(7) .
U2 O16 2.438(8) .
U2 O19 2.482(8) .
U2 U4 3.6664(6) .
U2 U3 3.8518(6) .
U2 H19C 2.55(14) .
U3 O7 1.762(9) .
U3 O8 1.767(8) .
U3 O2 2.205(7) .
U3 O17 2.277(10) .
U3 O13 2.476(8) .
U3 O14 2.572(8) .
U3 N2 2.580(8) .
U3 C18 2.928(12) .
U4 O10 1.777(8) .
U4 O9 1.781(8) .
U4 O1 2.256(7) .
U4 O2 2.273(7) .
U4 O18 2.404(9) .
U4 O12 2.455(8) .
U4 O20 2.572(9) .
O11 C11 1.213(13) .
O12 C11 1.274(14) .
O13 C18 1.278(12) .
O14 C18 1.258(14) .
O15 C24 1.223(14) .
O16 C24 1.275(13) .
O17 C17 1.239(15) .
O18 C17 1.238(14) .
O19 H19C 0.79(2) .
O19 H19D 0.79(2) .
O20 H20C 0.80(2) .
O20 H20D 0.80(2) .
OW1 HW1 0.80(2) .
OW1 HW2 0.80(2) .
N1 C3 1.308(14) .
N1 C2 1.347(13) .
N2 C8 1.313(17) .
N2 C9 1.322(14) .
C1 C2 1.374(14) .
C1 C5 1.387(16) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.392(14) .
C3 H3 0.9300 .
C4 C5 1.398(14) .
C4 H4 0.9300 .
C5 C6 1.484(14) .
C6 C7 1.377(15) .
C6 C10 1.413(16) .
C7 C8 1.391(16) 3_535
C7 H7 0.9300 .
C8 C7 1.391(16) 3_465
C8 H8 0.9300 .
C9 C10 1.354(15) 3_465
C9 H9 0.9300 .
C10 C9 1.354(15) 3_535
C10 H10 0.9300 .
C11 C12 1.497(16) .
C12 C13 1.498(19) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.56(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C22 C21 1.493(18) .
C22 C23 1.503(15) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C21 C20 1.558(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C20 C19 1.535(18) 1_545
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C19 C18 1.500(16) .
C19 C20 1.535(18) 1_565
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C24 C23 1.498(16) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C14 C15 1.420(19) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.526(19) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.475(16) 3_545
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C16 1.475(16) 3_455
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW1 HW1 O6 0.80(2) 2.56(15) 2.877(16) 105(13) .
OW1 HW2 O4 0.80(2) 2.23(8) 2.952(14) 149(14) .
O19 H19C O13 0.79(2) 2.43(11) 3.024(11) 133(13) .
O19 H19D O14 0.79(2) 2.02(4) 2.802(12) 169(15) 4_545
O20 H20C O9 0.80(2) 2.02(3) 2.817(11) 170(15) 7_565
O20 H20D O18 0.80(2) 2.44(14) 2.682(14) 99(11) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 C5 C6 C10 19.9(17)
U1 U2 U3 U4 -3.080(17)
