#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302753.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_4302753
loop_
_publ_author_name
'Karah E. Knope'
'Christopher L. Cahill'
_publ_contact_author_address
;Department of Chemistry
George Washington University
725 21st Street, NW
Washington, DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
Homometallic Uranium(VI) Phosphonoacetates Containing Interlayer Dipyridines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6845
_journal_page_last               6851
_journal_paper_doi               10.1021/ic9007735
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C6 H9 O22 P3 U3, C12 H14 N2, 2(H2O)'
_chemical_formula_sum            'C18 H27 N2 O24 P3 U3'
_chemical_formula_weight         1462.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.8950(10)
_cell_angle_beta                 95.6530(10)
_cell_angle_gamma                103.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4115(5)
_cell_length_b                   10.9064(5)
_cell_length_c                   15.7534(8)
_cell_measurement_reflns_used    13310
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.25
_cell_volume                     1647.73(14)
_computing_cell_refinement       ' APEX2 Software Suite (Bruker-AXS) '
_computing_data_collection       ' SMART V5.05 (Bruker-AXS) '
_computing_data_reduction        ' APEX2 Software Suite (Bruker-AXS) '
_computing_molecular_graphics    ' SHELXL-97 (Sheldrick, 1997) '
_computing_publication_material  ' WINGX (Farrugia, 1998) '
_computing_structure_refinement  ' SHELXL-97 (Sheldrick, 1997) '
_computing_structure_solution    ' SHELXS-97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'omega and phi 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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27215
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    14.951
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.250
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0154P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                5272
_reflns_number_total             6695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007735_si_002_1.cif
_cod_data_source_block           C18H27N2O24P3U3
_cod_database_code               4302753
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.54141(3) 0.24582(2) 0.974437(18) 0.01491(7) Uani 1 1 d . . .
U2 U 0.09511(3) 0.68209(2) 0.656669(18) 0.01544(7) Uani 1 1 d . . .
U3 U 0.16533(3) 0.15161(2) 0.692588(18) 0.01601(7) Uani 1 1 d . . .
O9 O -0.0288(5) 0.7192(5) 0.7208(3) 0.0222(12) Uani 1 1 d . . .
O8 O 0.2227(5) 0.6479(4) 0.5939(3) 0.0207(12) Uani 1 1 d . . .
O13 O 0.6187(5) 0.2920(4) 0.8879(3) 0.0237(12) Uani 1 1 d . . .
O2 O 0.3387(5) 0.1791(5) 0.6913(4) 0.0296(14) Uani 1 1 d . . .
O4 O 0.1462(5) 0.0280(5) 0.5319(3) 0.0269(13) Uani 1 1 d . . .
O11 O 0.4692(5) 0.2051(5) 1.0646(3) 0.0263(13) Uani 1 1 d . . .
O12 O 0.6691(5) 0.0759(5) 0.9555(3) 0.0243(13) Uani 1 1 d . . .
O6 O 0.1717(5) 0.0530(4) 0.8018(3) 0.0207(12) Uani 1 1 d . . .
O1 O -0.0075(5) 0.1204(5) 0.6937(3) 0.0248(13) Uani 1 1 d . . .
O3 O 0.1329(5) 0.2980(4) 0.6134(3) 0.0194(12) Uani 1 1 d . . .
O10 O 0.6332(5) 0.4559(4) 1.0726(3) 0.0207(12) Uani 1 1 d . . .
O7 O 0.2525(5) 0.8460(4) 0.7676(3) 0.0194(12) Uani 1 1 d . . .
O5 O 0.7910(5) 0.6571(4) 1.1848(3) 0.0210(12) Uani 1 1 d . . .
P1 P 0.71735(19) 0.59589(17) 1.08856(13) 0.0158(4) Uani 1 1 d . . .
P2 P 0.25547(19) -0.02448(17) 0.83817(12) 0.0156(4) Uani 1 1 d . . .
P3 P 0.02225(19) 0.33306(17) 0.56283(12) 0.0152(4) Uani 1 1 d . . .
O20 O 0.7615(5) 0.2585(4) 1.0630(3) 0.0251(13) Uani 1 1 d . . .
O14 O 0.1321(5) 0.9009(4) 0.6181(3) 0.0233(12) Uani 1 1 d . . .
O18 O 0.3650(5) 0.3212(5) 0.9410(4) 0.0273(13) Uani 1 1 d . . .
O19 O 0.3986(5) 0.0537(4) 0.8768(3) 0.0221(12) Uani 1 1 d . . .
O16 O -0.0092(5) 0.4570(4) 0.6197(3) 0.0192(12) Uani 1 1 d . . .
O17 O -0.0531(5) 0.6557(4) 0.5282(3) 0.0171(11) Uani 1 1 d . . .
O15 O 0.1872(7) 0.5876(6) 0.7677(4) 0.0412(19) Uani 1 1 d . . .
C2 C 0.8263(7) 0.0665(7) 1.0731(5) 0.0181(17) Uani 1 1 d . . .
H2A H 0.9170 0.1216 1.0982 0.022 Uiso 1 1 calc R . .
H2B H 0.8317 -0.0139 1.0297 0.022 Uiso 1 1 calc R . .
C1 C 0.7531(7) 0.1373(7) 1.0278(5) 0.0212(17) Uani 1 1 d . . .
C3 C 0.1363(7) -0.0852(7) 0.5404(5) 0.0190(17) Uani 1 1 d . . .
C5 C 0.9026(9) 0.7156(9) 0.9994(6) 0.034(2) Uani 1 1 d . . .
C4 C 0.8446(7) 0.5855(8) 1.0185(5) 0.0265(19) Uani 1 1 d . . .
H4A H 0.9167 0.5610 1.0478 0.032 Uiso 1 1 calc R . .
H4B H 0.8061 0.5163 0.9622 0.032 Uiso 1 1 calc R . .
C7 C -0.1318(7) 0.2023(6) 0.5382(5) 0.0185(17) Uani 1 1 d . . .
H7A H -0.1422 0.1729 0.5906 0.022 Uiso 1 1 calc R . .
H7B H -0.2067 0.2373 0.5260 0.022 Uiso 1 1 calc R . .
O21 O 0.8519(7) 0.7465(7) 0.9398(4) 0.0537(19) Uani 1 1 d . . .
N20 N 0.6894(8) -0.0727(8) 0.7902(5) 0.041(2) Uani 1 1 d D . .
N21 N 0.3713(9) -0.5862(8) 0.2056(6) 0.050(2) Uani 1 1 d D . .
C28 C 0.5390(9) -0.4742(8) 0.3280(6) 0.040(2) Uani 1 1 d . . .
H28 H 0.6287 -0.4509 0.3545 0.049 Uiso 1 1 calc R . .
C20 C 0.7884(10) -0.0890(9) 0.7456(6) 0.040(2) Uani 1 1 d . . .
H20 H 0.8766 -0.0589 0.7758 0.048 Uiso 1 1 calc R . .
C22 C 0.7613(9) -0.1498(9) 0.6557(6) 0.043(3) Uani 1 1 d . . .
H22 H 0.8313 -0.1603 0.6245 0.051 Uiso 1 1 calc R . .
C29 C 0.4990(9) -0.5534(9) 0.2421(6) 0.043(2) Uani 1 1 d . . .
H29 H 0.5607 -0.5844 0.2093 0.052 Uiso 1 1 calc R . .
C24 C 0.6336(9) -0.1950(10) 0.6114(6) 0.051(3) Uani 1 1 d . . .
C27 C 0.4478(10) -0.4279(9) 0.3760(6) 0.047(3) Uani 1 1 d . . .
C31 C 0.2816(11) -0.5442(10) 0.2471(8) 0.059(3) Uani 1 1 d . . .
H31 H 0.1940 -0.5660 0.2171 0.071 Uiso 1 1 calc R . .
C30 C 0.3140(11) -0.4690(10) 0.3337(9) 0.068(4) Uani 1 1 d . . .
H30 H 0.2480 -0.4447 0.3650 0.082 Uiso 1 1 calc R . .
C21 C 0.5656(11) -0.1135(13) 0.7504(7) 0.074(4) Uani 1 1 d . . .
H21 H 0.4978 -0.0999 0.7830 0.089 Uiso 1 1 calc R . .
C23 C 0.5343(10) -0.1774(14) 0.6588(7) 0.091(5) Uani 1 1 d . . .
H23 H 0.4453 -0.2080 0.6301 0.109 Uiso 1 1 calc R . .
O22 O 1.0087(6) 0.7995(6) 1.0570(5) 0.0515(18) Uani 1 1 d . . .
H22A H 1.0336 0.7644 1.0931 0.077 Uiso 1 1 calc R . .
OW1 O 1.1248(7) 0.7044(8) 1.1740(5) 0.080(3) Uani 1 1 d . . .
OW2 O 0.6176(19) 0.1553(18) 0.6878(13) 0.278(10) Uani 1 1 d . . .
C26 C 0.6087(12) -0.2684(15) 0.5123(7) 0.103(6) Uani 1 1 d . . .
H26A H 0.6389 -0.2041 0.4815 0.124 Uiso 1 1 calc R . .
H26B H 0.6654 -0.3284 0.5030 0.124 Uiso 1 1 calc R . .
C25 C 0.4848(12) -0.3379(12) 0.4727(7) 0.098(5) Uani 1 1 d . . .
H25A H 0.4318 -0.2748 0.4775 0.118 Uiso 1 1 calc R . .
H25B H 0.4521 -0.3928 0.5093 0.118 Uiso 1 1 calc R . .
H15A H 0.216(8) 0.638(8) 0.817(6) 0.03(3) Uiso 1 1 d . . .
H15B H 0.183(8) 0.509(9) 0.758(6) 0.05(3) Uiso 1 1 d . . .
HN20 H 0.696(10) -0.039(10) 0.8496(18) 0.08(4) Uiso 1 1 d D . .
HN21 H 0.337(9) -0.657(6) 0.158(4) 0.06(3) 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O13 U1 O11 177.6(2) . . ?
O13 U1 O18 91.5(2) . . ?
O11 U1 O18 89.2(2) . . ?
O13 U1 O19 93.3(2) . . ?
O11 U1 O19 89.1(2) . . ?
O18 U1 O19 80.07(17) . . ?
O13 U1 O10 91.1(2) . . ?
O11 U1 O10 86.7(2) . . ?
O18 U1 O10 85.34(17) . . ?
O19 U1 O10 164.86(17) . . ?
O13 U1 O12 86.3(2) . . ?
O11 U1 O12 94.0(2) . . ?
O18 U1 O12 153.82(17) . . ?
O19 U1 O12 74.03(16) . . ?
O10 U1 O12 120.76(16) . . ?
O13 U1 O20 92.9(2) . . ?
O11 U1 O20 85.4(2) . . ?
O18 U1 O20 154.86(16) . . ?
O19 U1 O20 124.29(16) . . ?
O10 U1 O20 69.86(16) . . ?
O12 U1 O20 51.26(15) . . ?
O13 U1 C1 93.7(2) . . ?
O11 U1 C1 85.6(2) . . ?
O18 U1 C1 174.6(2) . . ?
O19 U1 C1 98.48(19) . . ?
O10 U1 C1 95.69(18) . . ?
O12 U1 C1 26.04(16) . . ?
O20 U1 C1 25.85(16) . . ?
O9 U2 O8 178.7(2) . . ?
O9 U2 O7 88.2(2) . . ?
O8 U2 O7 90.47(19) . . ?
O9 U2 O16 90.53(19) . . ?
O8 U2 O16 90.56(19) . . ?
O7 U2 O16 139.36(17) . . ?
O9 U2 O17 88.8(2) . . ?
O8 U2 O17 92.18(19) . . ?
O7 U2 O17 140.05(16) . . ?
O16 U2 O17 80.48(16) . . ?
O9 U2 O15 90.9(2) . . ?
O8 U2 O15 88.8(2) . . ?
O7 U2 O15 69.84(19) . . ?
O16 U2 O15 69.58(19) . . ?
O17 U2 O15 150.05(19) . . ?
O9 U2 O14 92.18(19) . . ?
O8 U2 O14 87.3(2) . . ?
O7 U2 O14 70.77(16) . . ?
O16 U2 O14 149.83(16) . . ?
O17 U2 O14 69.55(16) . . ?
O15 U2 O14 140.36(18) . . ?
O1 U3 O2 178.7(2) . . ?
O1 U3 O6 85.6(2) . . ?
O2 U3 O6 93.5(2) . . ?
O1 U3 O5 91.0(2) . 2_667 ?
O2 U3 O5 89.9(2) . 2_667 ?
O6 U3 O5 82.53(16) . 2_667 ?
O1 U3 O3 85.2(2) . . ?
O2 U3 O3 95.8(2) . . ?
O6 U3 O3 161.98(16) . . ?
O5 U3 O3 82.12(16) 2_667 . ?
O1 U3 O4 96.4(2) . . ?
O2 U3 O4 83.2(2) . . ?
O6 U3 O4 122.25(16) . . ?
O5 U3 O4 154.51(17) 2_667 . ?
O3 U3 O4 74.27(16) . . ?
O1 U3 O14 89.30(19) . 1_545 ?
O2 U3 O14 89.48(19) . 1_545 ?
O6 U3 O14 71.51(16) . 1_545 ?
O5 U3 O14 153.95(16) 2_667 1_545 ?
O3 U3 O14 123.84(15) . 1_545 ?
O4 U3 O14 50.89(16) . 1_545 ?
O1 U3 C3 94.0(2) . . ?
O2 U3 C3 85.1(2) . . ?
O6 U3 C3 97.11(19) . . ?
O5 U3 C3 174.91(18) 2_667 . ?
O3 U3 C3 99.00(19) . . ?
O4 U3 C3 25.17(18) . . ?
O14 U3 C3 25.75(18) 1_545 . ?
C3 O4 U3 97.8(5) . . ?
C1 O12 U1 94.7(4) . . ?
P2 O6 U3 138.9(3) . . ?
P3 O3 U3 141.1(3) . . ?
P1 O10 U1 148.1(3) . . ?
P2 O7 U2 136.6(3) 1_565 . ?
P1 O5 U3 141.8(3) . 2_667 ?
O18 P1 O10 111.2(3) 2_667 . ?
O18 P1 O5 113.4(3) 2_667 . ?
O10 P1 O5 111.3(3) . . ?
O18 P1 C4 107.0(4) 2_667 . ?
O10 P1 C4 106.9(3) . . ?
O5 P1 C4 106.5(3) . . ?
O19 P2 O6 113.7(3) . . ?
O19 P2 O7 109.5(3) . 1_545 ?
O6 P2 O7 112.0(3) . 1_545 ?
O19 P2 C2 108.9(3) . 2_657 ?
O6 P2 C2 104.6(3) . 2_657 ?
O7 P2 C2 107.8(3) 1_545 2_657 ?
O3 P3 O16 111.5(3) . . ?
O3 P3 O17 111.8(3) . 2_566 ?
O16 P3 O17 112.3(3) . 2_566 ?
O3 P3 C7 109.9(3) . . ?
O16 P3 C7 105.4(3) . . ?
O17 P3 C7 105.6(3) 2_566 . ?
C1 O20 U1 93.9(4) . . ?
C3 O14 U2 126.5(4) 1_565 . ?
C3 O14 U3 92.5(4) 1_565 1_565 ?
U2 O14 U3 140.9(2) . 1_565 ?
P1 O18 U1 161.1(3) 2_667 . ?
P2 O19 U1 146.6(3) . . ?
P3 O16 U2 133.3(3) . . ?
P3 O17 U2 128.9(3) 2_566 . ?
U2 O15 H15A 116(6) . . ?
U2 O15 H15B 125(6) . . ?
H15A O15 H15B 119(9) . . ?
C1 C2 P2 111.4(5) . 2_657 ?
C1 C2 H2A 109.3 . . ?
P2 C2 H2A 109.3 2_657 . ?
C1 C2 H2B 109.3 . . ?
P2 C2 H2B 109.3 2_657 . ?
H2A C2 H2B 108.0 . . ?
O20 C1 O12 117.3(7) . . ?
O20 C1 C2 121.3(7) . . ?
O12 C1 C2 121.0(6) . . ?
O20 C1 U1 60.3(4) . . ?
O12 C1 U1 59.2(4) . . ?
C2 C1 U1 160.1(5) . . ?
O4 C3 O14 118.6(6) . 1_545 ?
O4 C3 C7 121.4(7) . 2_556 ?
O14 C3 C7 120.0(6) 1_545 2_556 ?
O4 C3 U3 57.0(4) . . ?
O14 C3 U3 61.7(3) 1_545 . ?
C7 C3 U3 175.8(5) 2_556 . ?
O21 C5 O22 120.3(9) . . ?
O21 C5 C4 123.2(8) . . ?
O22 C5 C4 116.3(8) . . ?
C5 C4 P1 112.9(5) . . ?
C5 C4 H4A 109.0 . . ?
P1 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
P1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C3 C7 P3 113.1(5) 2_556 . ?
C3 C7 H7A 109.0 2_556 . ?
P3 C7 H7A 109.0 . . ?
C3 C7 H7B 109.0 2_556 . ?
P3 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C21 N20 C20 121.6(8) . . ?
C21 N20 HN20 111(7) . . ?
C20 N20 HN20 127(7) . . ?
C31 N21 C29 123.2(9) . . ?
C31 N21 HN21 114(6) . . ?
C29 N21 HN21 121(6) . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N20 C20 C22 120.0(9) . . ?
N20 C20 H20 120.0 . . ?
C22 C20 H20 120.0 . . ?
C24 C22 C20 120.5(9) . . ?
C24 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
N21 C29 C28 119.2(9) . . ?
N21 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C22 C24 C23 118.2(9) . . ?
C22 C24 C26 118.3(9) . . ?
C23 C24 C26 123.5(9) . . ?
C28 C27 C30 117.5(9) . . ?
C28 C27 C25 123.5(10) . . ?
C30 C27 C25 119.0(10) . . ?
N21 C31 C30 120.5(10) . . ?
N21 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C30 C27 119.2(10) . . ?
C31 C30 H30 120.4 . . ?
C27 C30 H30 120.4 . . ?
N20 C21 C23 119.9(10) . . ?
N20 C21 H21 120.1 . . ?
C23 C21 H21 120.1 . . ?
C24 C23 C21 119.8(10) . . ?
C24 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
C5 O22 H22A 109.5 . . ?
C25 C26 C24 118.4(10) . . ?
C25 C26 H26A 107.7 . . ?
C24 C26 H26A 107.7 . . ?
C25 C26 H26B 107.7 . . ?
C24 C26 H26B 107.7 . . ?
H26A C26 H26B 107.1 . . ?
C26 C25 C27 124.0(10) . . ?
C26 C25 H25A 106.3 . . ?
C27 C25 H25A 106.3 . . ?
C26 C25 H25B 106.3 . . ?
C27 C25 H25B 106.3 . . ?
H25A C25 H25B 106.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O13 1.778(5) . ?
U1 O11 1.784(5) . ?
U1 O18 2.253(5) . ?
U1 O19 2.302(4) . ?
U1 O10 2.302(4) . ?
U1 O12 2.493(5) . ?
U1 O20 2.517(5) . ?
U1 C1 2.892(8) . ?
U2 O9 1.768(5) . ?
U2 O8 1.780(5) . ?
U2 O7 2.301(4) . ?
U2 O16 2.322(4) . ?
U2 O17 2.328(5) . ?
U2 O15 2.481(6) . ?
U2 O14 2.575(5) . ?
U3 O1 1.754(5) . ?
U3 O2 1.763(5) . ?
U3 O6 2.269(5) . ?
U3 O5 2.338(4) 2_667 ?
U3 O3 2.341(5) . ?
U3 O4 2.484(5) . ?
U3 O14 2.587(4) 1_545 ?
U3 C3 2.934(7) . ?
O4 C3 1.260(8) . ?
O12 C1 1.274(8) . ?
O6 P2 1.521(5) . ?
O3 P3 1.516(5) . ?
O10 P1 1.512(5) . ?
O7 P2 1.532(5) 1_565 ?
O5 P1 1.520(5) . ?
O5 U3 2.338(4) 2_667 ?
P1 O18 1.511(5) 2_667 ?
P1 C4 1.810(8) . ?
P2 O19 1.505(5) . ?
P2 O7 1.532(5) 1_545 ?
P2 C2 1.815(8) 2_657 ?
P3 O16 1.529(5) . ?
P3 O17 1.531(5) 2_566 ?
P3 C7 1.807(7) . ?
O20 C1 1.264(8) . ?
O14 C3 1.276(9) 1_565 ?
O14 U3 2.587(4) 1_565 ?
O18 P1 1.511(5) 2_667 ?
O17 P3 1.531(5) 2_566 ?
O15 H15A 0.80(8) . ?
O15 H15B 0.82(9) . ?
C2 C1 1.468(10) . ?
C2 P2 1.815(8) 2_657 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O14 1.276(9) 1_545 ?
C3 C7 1.503(9) 2_556 ?
C5 O21 1.196(10) . ?
C5 O22 1.326(10) . ?
C5 C4 1.529(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C3 1.503(9) 2_556 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N20 C21 1.294(12) . ?
N20 C20 1.322(11) . ?
N20 HN20 0.90(2) . ?
N21 C31 1.291(13) . ?
N21 C29 1.320(12) . ?
N21 HN21 0.88(2) . ?
C28 C29 1.353(11) . ?
C28 C27 1.373(12) . ?
C28 H28 0.9300 . ?
C20 C22 1.358(12) . ?
C20 H20 0.9300 . ?
C22 C24 1.350(12) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C24 C23 1.353(13) . ?
C24 C26 1.511(12) . ?
C27 C30 1.396(13) . ?
C27 C25 1.523(12) . ?
C31 C30 1.347(14) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C21 C23 1.386(14) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
O22 H22A 0.8200 . ?
C26 C25 1.325(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
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
O22 H22A OW1 0.82 1.86 2.669(11) 168.3 .
O15 H15A O20 0.80(8) 1.88(8) 2.659(8) 166(8) 2_667
O15 H15B O5 0.82(9) 2.28(9) 3.014(8) 148(8) 2_667
O15 H15B O3 0.82(9) 2.66(9) 3.300(8) 136(8) .
N21 HN21 O21 0.88(2) 2.21(7) 2.927(10) 137(8) 2_656
N21 HN21 O11 0.88(2) 2.54(8) 3.148(10) 126(7) 1_544
N20 HN20 O12 0.90(2) 1.88(5) 2.722(9) 155(10) .
