#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302754.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_4302754
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, C10 H10 N2, 3(H2O)'
_chemical_formula_sum            'C16 H25 N2 O25 P3 U3'
_chemical_formula_weight         1452.38
_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                 100.3130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9801(4)
_cell_length_b                   25.5577(11)
_cell_length_c                   13.8436(6)
_cell_measurement_reflns_used    28445
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.31
_cell_volume                     3125.9(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.933
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    15.763
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8848
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0277
_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)+(0.0110P)²+21.5226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                7308
_reflns_number_total             8848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007735_si_002_2.cif
_cod_data_source_block           C16H25N2O25P3U3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302754
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.04512(2) 0.083922(7) 0.357051(14) 0.01303(5) Uani 1 1 d . . .
U2 U 0.01740(2) -0.064567(7) 0.159554(14) 0.01280(5) Uani 1 1 d . . .
U3 U 0.06628(2) 0.246312(7) 0.617555(14) 0.01508(5) Uani 1 1 d . . .
P1 P -0.03883(18) 0.22257(5) 0.35411(10) 0.0161(3) Uani 1 1 d . . .
P2 P 0.10319(16) 0.06558(5) 0.10631(10) 0.0130(3) Uani 1 1 d . . .
P3 P -0.05347(17) 0.11773(5) 0.59742(10) 0.0156(3) Uani 1 1 d . . .
O1 O 0.2329(5) 0.10741(16) 0.3726(3) 0.0247(9) Uani 1 1 d . . .
O2 O -0.1380(5) 0.05690(16) 0.3440(3) 0.0248(9) Uani 1 1 d . . .
O3 O 0.0335(5) 0.10396(16) 0.5164(3) 0.0215(9) Uani 1 1 d . . .
O4 O -0.0611(5) 0.16578(14) 0.3228(3) 0.0219(9) Uani 1 1 d . . .
O5 O 0.0201(4) 0.08085(14) 0.1893(3) 0.0151(7) Uani 1 1 d . . .
O6 O 0.1258(5) -0.00857(14) 0.3092(3) 0.0201(9) Uani 1 1 d . . .
O7 O 0.1783(5) 0.01074(15) 0.4640(3) 0.0230(9) Uani 1 1 d . . .
O8 O -0.0355(5) -0.10182(16) 0.3033(3) 0.0215(9) Uani 1 1 d . . .
O9 O -0.1268(6) -0.14686(17) 0.1280(3) 0.0261(10) Uani 1 1 d D . .
H9A H -0.103(9) -0.169(2) 0.167(5) 0.05(3) Uiso 1 1 d D . .
H9B H -0.147(9) -0.157(3) 0.073(3) 0.05(3) Uiso 1 1 d D . .
O10 O 0.1462(5) 0.00807(14) 0.1108(3) 0.0181(8) Uani 1 1 d . . .
O11 O 0.1900(5) -0.09994(15) 0.1785(3) 0.0222(9) Uani 1 1 d . . .
O12 O -0.1547(5) -0.02934(15) 0.1421(3) 0.0230(9) Uani 1 1 d . . .
O13 O -0.0894(5) 0.28916(15) 0.5858(3) 0.0222(9) Uani 1 1 d . . .
O14 O 0.2241(5) 0.20409(16) 0.6503(3) 0.0239(9) Uani 1 1 d . . .
O15 O 0.2227(5) 0.18216(15) 0.2077(3) 0.0209(9) Uani 1 1 d . . .
O16 O 0.2208(5) 0.18667(15) 0.0503(3) 0.0228(9) Uani 1 1 d . . .
O17 O 0.0676(5) 0.22867(15) 0.4524(3) 0.0210(9) Uani 1 1 d . . .
O18 O -0.1001(5) 0.17504(15) 0.5924(3) 0.0242(9) Uani 1 1 d . . .
O19 O 0.0177(5) 0.25671(15) 0.2772(3) 0.0234(9) Uani 1 1 d . . .
O20 O 0.0148(5) 0.08154(15) 0.0072(3) 0.0206(9) Uani 1 1 d . . .
O21 O -0.3911(6) 0.20968(19) 0.2374(4) 0.0399(12) Uani 1 1 d . . .
O22 O -0.3586(8) 0.2956(2) 0.2396(5) 0.0583(18) Uani 1 1 d . . .
H22A H -0.398(12) 0.295(4) 0.174(8) 0.09(4) Uiso 1 1 d . . .
N1 N 0.6463(7) -0.0347(2) 0.3556(4) 0.0323(13) Uani 1 1 d . . .
HN1 H 0.692(11) -0.027(4) 0.409(7) 0.07(3) Uiso 1 1 d . . .
N2 N 0.3278(7) -0.1346(2) -0.1018(5) 0.0345(14) Uani 1 1 d . . .
HN2 H 0.287(8) -0.147(3) -0.157(6) 0.04(2) Uiso 1 1 d . . .
C1 C -0.2206(7) 0.2486(3) 0.3698(5) 0.0293(14) Uani 1 1 d . . .
H1A H -0.2596 0.2279 0.4185 0.035 Uiso 1 1 calc R . .
H1B H -0.2072 0.2842 0.3943 0.035 Uiso 1 1 calc R . .
C2 C -0.3334(8) 0.2484(3) 0.2761(5) 0.0315(15) Uani 1 1 d . . .
C3 C 0.2782(6) 0.1032(2) 0.1265(4) 0.0178(11) Uani 1 1 d . . .
H3A H 0.3405 0.0928 0.1882 0.021 Uiso 1 1 calc R . .
H3B H 0.3342 0.0962 0.0742 0.021 Uiso 1 1 calc R . .
C4 C 0.2430(6) 0.1606(2) 0.1291(4) 0.0167(11) Uani 1 1 d . . .
C5 C 0.1761(6) -0.0224(2) 0.3970(4) 0.0157(11) Uani 1 1 d . . .
C6 C 0.2247(6) -0.0782(2) 0.4196(4) 0.0187(11) Uani 1 1 d . . .
H6A H 0.2787 -0.0812 0.4866 0.022 Uiso 1 1 calc R . .
H6B H 0.2908 -0.0899 0.3756 0.022 Uiso 1 1 calc R . .
C40 C 0.5712(8) -0.0024(3) 0.2888(5) 0.0336(16) Uani 1 1 d . . .
H40 H 0.5654 0.0330 0.3031 0.040 Uiso 1 1 calc R . .
C41 C 0.5028(7) -0.0208(2) 0.1994(5) 0.0284(14) Uani 1 1 d . . .
H41 H 0.4477 0.0017 0.1535 0.034 Uiso 1 1 calc R . .
C42 C 0.5898(8) -0.1061(3) 0.2503(5) 0.0305(14) Uani 1 1 d . . .
H42 H 0.5960 -0.1418 0.2390 0.037 Uiso 1 1 calc R . .
C43 C 0.6543(8) -0.0856(3) 0.3399(5) 0.0311(15) Uani 1 1 d . . .
H43 H 0.7034 -0.1075 0.3892 0.037 Uiso 1 1 calc R . .
C44 C 0.5160(6) -0.0738(2) 0.1773(4) 0.0205(12) Uani 1 1 d . . .
C45 C 0.4511(6) -0.0949(2) 0.0784(4) 0.0206(12) Uani 1 1 d . . .
C46 C 0.3669(7) -0.0634(3) 0.0061(5) 0.0276(14) Uani 1 1 d . . .
H46 H 0.3526 -0.0282 0.0188 0.033 Uiso 1 1 calc R . .
C47 C 0.3054(7) -0.0840(3) -0.0835(5) 0.0301(14) Uani 1 1 d . . .
H47 H 0.2484 -0.0631 -0.1312 0.036 Uiso 1 1 calc R . .
C48 C 0.4096(9) -0.1658(3) -0.0352(6) 0.0391(18) Uani 1 1 d . . .
H48 H 0.4231 -0.2007 -0.0503 0.047 Uiso 1 1 calc R . .
C49 C 0.4733(8) -0.1470(2) 0.0546(5) 0.0303(15) Uani 1 1 d . . .
H49 H 0.5316 -0.1688 0.1001 0.036 Uiso 1 1 calc R . .
OH1 O 0.3671(7) 0.2645(2) 0.8938(5) 0.0560(16) Uani 1 1 d . . .
OH2 O 0.5498(7) 0.1209(2) 0.3582(5) 0.0631(18) Uani 1 1 d . . .
OH3 O -0.4518(10) 0.3073(3) 0.0548(5) 0.087(2) Uani 1 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'
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'
H H 0.0000 0.0000 '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
O2 U1 O1 176.7(2) . . ?
O2 U1 O3 89.09(17) . . ?
O1 U1 O3 90.79(17) . . ?
O2 U1 O5 87.84(17) . . ?
O1 U1 O5 93.04(16) . . ?
O3 U1 O5 166.36(14) . . ?
O2 U1 O4 89.45(17) . . ?
O1 U1 O4 93.86(17) . . ?
O3 U1 O4 84.66(14) . . ?
O5 U1 O4 82.03(13) . . ?
O2 U1 O7 95.99(17) . . ?
O1 U1 O7 80.80(17) . . ?
O3 U1 O7 72.62(14) . . ?
O5 U1 O7 120.92(13) . . ?
O4 U1 O7 156.50(13) . . ?
O2 U1 O6 85.11(16) . . ?
O1 U1 O6 92.10(17) . . ?
O3 U1 O6 120.94(13) . . ?
O5 U1 O6 72.02(12) . . ?
O4 U1 O6 153.63(13) . . ?
O7 U1 O6 49.86(12) . . ?
O2 U1 C5 89.53(17) . . ?
O1 U1 C5 87.18(17) . . ?
O3 U1 C5 96.32(15) . . ?
O5 U1 C5 96.94(14) . . ?
O4 U1 C5 178.57(14) . . ?
O7 U1 C5 24.72(13) . . ?
O6 U1 C5 25.19(13) . . ?
O12 U2 O11 179.34(19) . . ?
O12 U2 O20 90.53(17) . 3 ?
O11 U2 O20 90.11(17) . 3 ?
O12 U2 O8 91.03(17) . . ?
O11 U2 O8 88.37(17) . . ?
O20 U2 O8 140.05(13) 3 . ?
O12 U2 O10 91.23(16) . . ?
O11 U2 O10 89.04(16) . . ?
O20 U2 O10 80.90(13) 3 . ?
O8 U2 O10 138.95(13) . . ?
O12 U2 O9 89.53(18) . . ?
O11 U2 O9 90.50(18) . . ?
O20 U2 O9 72.30(14) 3 . ?
O8 U2 O9 67.80(14) . . ?
O10 U2 O9 153.19(14) . . ?
O12 U2 O6 91.28(16) . . ?
O11 U2 O6 88.25(16) . . ?
O20 U2 O6 150.71(13) 3 . ?
O8 U2 O6 69.14(13) . . ?
O10 U2 O6 69.84(13) . . ?
O9 U2 O6 136.94(13) . . ?
O13 U3 O14 179.2(2) . . ?
O13 U3 O19 88.98(17) . 4_566 ?
O14 U3 O19 90.82(17) . 4_566 ?
O13 U3 O17 91.07(16) . . ?
O14 U3 O17 89.35(16) . . ?
O19 U3 O17 163.39(14) 4_566 . ?
O13 U3 O18 89.41(17) . . ?
O14 U3 O18 91.38(17) . . ?
O19 U3 O18 83.80(14) 4_566 . ?
O17 U3 O18 79.59(14) . . ?
O13 U3 O16 87.12(17) . 4_566 ?
O14 U3 O16 92.33(17) . 4_566 ?
O19 U3 O16 126.14(14) 4_566 4_566 ?
O17 U3 O16 70.43(14) . 4_566 ?
O18 U3 O16 149.73(14) . 4_566 ?
O13 U3 O15 91.14(16) . 4_566 ?
O14 U3 O15 88.03(16) . 4_566 ?
O19 U3 O15 74.59(14) 4_566 4_566 ?
O17 U3 O15 122.00(14) . 4_566 ?
O18 U3 O15 158.38(14) . 4_566 ?
O16 U3 O15 51.84(13) 4_566 4_566 ?
O13 U3 C4 84.53(17) . 4_566 ?
O14 U3 C4 94.70(18) . 4_566 ?
O19 U3 C4 99.87(15) 4_566 4_566 ?
O17 U3 C4 96.66(15) . 4_566 ?
O18 U3 C4 172.83(15) . 4_566 ?
O16 U3 C4 26.30(14) 4_566 4_566 ?
O15 U3 C4 26.26(14) 4_566 4_566 ?
O4 P1 O17 112.5(2) . . ?
O4 P1 O19 112.9(2) . . ?
O17 P1 O19 109.2(2) . . ?
O4 P1 C1 108.0(3) . . ?
O17 P1 C1 106.9(3) . . ?
O19 P1 C1 107.0(3) . . ?
O20 P2 O10 112.8(2) . . ?
O20 P2 O5 111.4(2) . . ?
O10 P2 O5 111.8(2) . . ?
O20 P2 C3 107.2(2) . . ?
O10 P2 C3 107.4(2) . . ?
O5 P2 C3 105.9(2) . . ?
O8 P3 O3 110.5(2) 3_556 . ?
O8 P3 O18 113.3(2) 3_556 . ?
O3 P3 O18 111.3(2) . . ?
O8 P3 C6 105.3(2) 3_556 3_556 ?
O3 P3 C6 108.1(3) . 3_556 ?
O18 P3 C6 108.0(3) . 3_556 ?
P3 O3 U1 152.0(3) . . ?
P1 O4 U1 141.1(3) . . ?
P2 O5 U1 142.9(2) . . ?
C5 O6 U2 129.6(3) . . ?
C5 O6 U1 94.4(3) . . ?
U2 O6 U1 129.26(16) . . ?
C5 O7 U1 97.1(3) . . ?
P3 O8 U2 136.8(2) 3_556 . ?
U2 O9 H9A 115(6) . . ?
U2 O9 H9B 119(6) . . ?
H9A O9 H9B 113(8) . . ?
P2 O10 U2 130.0(2) . . ?
C4 O15 U3 92.5(3) . 4_565 ?
C4 O16 U3 92.9(3) . 4_565 ?
P1 O17 U3 141.5(3) . . ?
P3 O18 U3 125.4(3) . . ?
P1 O19 U3 141.5(2) . 4_565 ?
P2 O20 U2 143.6(3) . 3 ?
C2 O22 H22A 112(7) . . ?
C43 N1 C40 122.2(6) . . ?
C43 N1 HN1 111(7) . . ?
C40 N1 HN1 127(7) . . ?
C48 N2 C47 121.9(6) . . ?
C48 N2 HN2 120(5) . . ?
C47 N2 HN2 118(5) . . ?
C2 C1 P1 112.3(5) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O21 C2 O22 123.8(7) . . ?
O21 C2 C1 124.1(7) . . ?
O22 C2 C1 112.0(6) . . ?
C4 C3 P2 109.9(4) . . ?
C4 C3 H3A 109.7 . . ?
P2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
P2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O15 C4 O16 119.4(5) . . ?
O15 C4 C3 120.7(5) . . ?
O16 C4 C3 119.7(5) . . ?
O15 C4 U3 61.3(3) . 4_565 ?
O16 C4 U3 60.8(3) . 4_565 ?
C3 C4 U3 158.6(4) . 4_565 ?
O7 C5 O6 118.4(5) . . ?
O7 C5 C6 121.4(5) . . ?
O6 C5 C6 120.1(5) . . ?
O7 C5 U1 58.2(3) . . ?
O6 C5 U1 60.4(3) . . ?
C6 C5 U1 173.3(4) . . ?
C5 C6 P3 107.0(4) . 3_556 ?
C5 C6 H6A 110.3 . . ?
P3 C6 H6A 110.3 3_556 . ?
C5 C6 H6B 110.3 . . ?
P3 C6 H6B 110.3 3_556 . ?
H6A C6 H6B 108.6 . . ?
N1 C40 C41 120.4(6) . . ?
N1 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C44 119.4(6) . . ?
C40 C41 H41 120.3 . . ?
C44 C41 H41 120.3 . . ?
C43 C42 C44 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C44 C42 H42 119.9 . . ?
N1 C43 C42 119.8(6) . . ?
N1 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C42 C44 C41 117.9(6) . . ?
C42 C44 C45 121.0(5) . . ?
C41 C44 C45 121.2(5) . . ?
C49 C45 C46 117.6(6) . . ?
C49 C45 C44 121.0(6) . . ?
C46 C45 C44 121.4(5) . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N2 C47 C46 119.5(7) . . ?
N2 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
N2 C48 C49 120.6(7) . . ?
N2 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C45 120.0(7) . . ?
C48 C49 H49 120.0 . . ?
C45 C49 H49 120.0 . . ?
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 O2 1.763(4) . ?
U1 O1 1.766(4) . ?
U1 O3 2.285(4) . ?
U1 O5 2.294(4) . ?
U1 O4 2.313(4) . ?
U1 O7 2.547(4) . ?
U1 O6 2.593(4) . ?
U1 C5 2.973(5) . ?
U2 O12 1.768(4) . ?
U2 O11 1.773(4) . ?
U2 O20 2.315(4) 3 ?
U2 O8 2.330(4) . ?
U2 O10 2.349(4) . ?
U2 O9 2.467(4) . ?
U2 O6 2.562(4) . ?
U3 O13 1.768(4) . ?
U3 O14 1.774(4) . ?
U3 O19 2.329(4) 4_566 ?
U3 O17 2.333(4) . ?
U3 O18 2.342(4) . ?
U3 O16 2.488(4) 4_566 ?
U3 O15 2.499(4) 4_566 ?
U3 C4 2.847(6) 4_566 ?
P1 O4 1.518(4) . ?
P1 O17 1.524(4) . ?
P1 O19 1.532(4) . ?
P1 C1 1.811(7) . ?
P2 O20 1.514(4) . ?
P2 O10 1.518(4) . ?
P2 O5 1.528(4) . ?
P2 C3 1.820(6) . ?
P3 O8 1.517(4) 3_556 ?
P3 O3 1.519(4) . ?
P3 O18 1.522(4) . ?
P3 C6 1.819(6) 3_556 ?
O6 C5 1.269(6) . ?
O7 C5 1.253(6) . ?
O8 P3 1.517(4) 3_556 ?
O9 H9A 0.80(2) . ?
O9 H9B 0.80(2) . ?
O15 C4 1.261(7) . ?
O15 U3 2.499(4) 4_565 ?
O16 C4 1.263(7) . ?
O16 U3 2.488(4) 4_565 ?
O19 U3 2.329(4) 4_565 ?
O20 U2 2.315(4) 3 ?
O21 C2 1.198(8) . ?
O22 C2 1.310(9) . ?
O22 H22A 0.91(11) . ?
N1 C43 1.323(9) . ?
N1 C40 1.331(9) . ?
N1 HN1 0.81(10) . ?
N2 C48 1.336(10) . ?
N2 C47 1.339(9) . ?
N2 HN2 0.84(8) . ?
C1 C2 1.497(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.505(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 U3 2.847(6) 4_565 ?
C5 C6 1.509(7) . ?
C6 P3 1.819(6) 3_556 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C40 C41 1.363(9) . ?
C40 H40 0.9300 . ?
C41 C44 1.399(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(9) . ?
C42 C44 1.379(9) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.490(8) . ?
C45 C49 1.393(8) . ?
C45 C46 1.398(9) . ?
C46 C47 1.369(9) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.359(10) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
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
O9 H9A O19 0.80(2) 2.13(4) 2.880(6) 158(9) 2_545
O9 H9B O16 0.80(2) 1.87(2) 2.663(6) 172(9) 3
O22 H22A OH3 0.91(11) 1.67(11) 2.563(9) 166(10) .
N1 HN1 O7 0.81(10) 1.97(10) 2.773(7) 174(10) 3_656
N2 HN2 O21 0.84(8) 2.26(8) 2.814(8) 124(6) 3
