#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201945.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_7201945
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 The first crystal structure of an actinide complex of the macrocyclic
 ligand DOTA: a two-dimensional uranyl--organic framework
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              808
_journal_paper_doi               10.1039/b800392k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H42 N4 O24 U2'
_chemical_formula_weight         1174.62
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.523(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7056(3)
_cell_length_b                   18.3989(10)
_cell_length_c                   27.4530(17)
_cell_measurement_reflns_used    136783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.21
_cell_volume                     3383.7(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, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(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       'two φ and eight ω scans with 2° steps'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            136783
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.657
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0330
_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)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                5193
_reflns_number_total             6413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800392k.txt
_cod_data_source_block           1
_cod_original_cell_volume        3383.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201945
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 0.44700(3) 0.059591(14) 0.107774(9) 0.01933(8) Uani 1 1 d . . .
U2 U 0.50997(3) 0.021806(13) 0.385724(9) 0.01857(8) Uani 1 1 d . . .
O1 O 0.1940(6) 0.0318(3) 0.10336(18) 0.0260(11) Uani 1 1 d . . .
O2 O 0.7009(6) 0.0877(3) 0.11119(17) 0.0243(10) Uani 1 1 d . . .
O3 O 0.2507(6) 0.0036(2) 0.38039(17) 0.0228(10) Uani 1 1 d . . .
O4 O 0.7688(6) 0.0399(2) 0.39103(17) 0.0235(10) Uani 1 1 d . . .
O5 O 0.4030(6) 0.1105(3) 0.18352(17) 0.0246(11) Uani 1 1 d . . .
O6 O 0.3084(6) 0.1469(3) 0.25587(17) 0.0249(11) Uani 1 1 d . . .
O7 O 0.4510(6) 0.1435(2) 0.37013(17) 0.0225(10) Uani 1 1 d . . .
O8 O 0.3611(7) 0.2549(3) 0.3461(2) 0.0350(13) Uani 1 1 d . . .
O9 O 0.4761(6) 0.4649(2) 0.34050(17) 0.0221(10) Uani 1 1 d . . .
O10 O 0.3480(6) 0.4378(3) 0.26738(18) 0.0272(11) Uani 1 1 d . . .
O11 O 0.4328(6) 0.4097(2) 0.14718(16) 0.0232(10) Uani 1 1 d . . .
O12 O 0.3295(7) 0.3106(3) 0.1856(2) 0.0346(13) Uani 1 1 d . . .
O13 O 0.5222(7) -0.0449(3) 0.05585(17) 0.0273(11) Uani 1 1 d . . .
O14 O 0.4457(7) 0.0863(3) 0.02034(17) 0.0269(11) Uani 1 1 d . . .
O15 O 0.3335(8) 0.1812(3) 0.08920(19) 0.0406(14) Uani 1 1 d . . .
H15A H 0.4091 0.2193 0.1003 0.049 Uiso 1 1 d R . .
H15B H 0.2463 0.1996 0.0668 0.049 Uiso 1 1 d R . .
O16 O 0.4683(7) 0.0785(2) 0.46494(17) 0.0260(11) Uani 1 1 d . . .
O17 O 0.5372(7) -0.0634(2) 0.45432(16) 0.0260(11) Uani 1 1 d . . .
O18 O 0.5138(6) 0.0385(2) 0.29660(16) 0.0223(10) Uani 1 1 d . . .
H18A H 0.4501 0.0753 0.2784 0.027 Uiso 1 1 d R . .
H18B H 0.5559 0.0087 0.2722 0.027 Uiso 1 1 d R . .
N1 N -0.0514(7) 0.2024(3) 0.2171(2) 0.0198(12) Uani 1 1 d . . .
H1 H -0.0088 0.2346 0.2431 0.024 Uiso 1 1 d R . .
N2 N -0.0187(8) 0.2200(3) 0.3231(2) 0.0226(13) Uani 1 1 d . . .
N3 N -0.0022(7) 0.3803(3) 0.3066(2) 0.0193(12) Uani 1 1 d . . .
H3 H 0.0565 0.3558 0.2840 0.023 Uiso 1 1 d R . .
N4 N -0.0363(7) 0.3591(3) 0.1999(2) 0.0210(12) Uani 1 1 d . . .
C1 C -0.1435(10) 0.1497(4) 0.2500(3) 0.0236(15) Uani 1 1 d . . .
H1A H -0.0509 0.1102 0.2572 0.028 Uiso 1 1 calc R . .
H1B H -0.2627 0.1293 0.2341 0.028 Uiso 1 1 calc R . .
C2 C -0.1978(9) 0.1865(4) 0.2974(3) 0.0228(15) Uani 1 1 d . . .
H2A H -0.2969 0.2239 0.2903 0.027 Uiso 1 1 calc R . .
H2B H -0.2561 0.1510 0.3187 0.027 Uiso 1 1 calc R . .
C3 C -0.0838(10) 0.2758(4) 0.3605(2) 0.0222(15) Uani 1 1 d . . .
H3A H -0.1906 0.2553 0.3789 0.027 Uiso 1 1 calc R . .
H3B H 0.0275 0.2862 0.3831 0.027 Uiso 1 1 calc R . .
C4 C -0.1548(9) 0.3454(4) 0.3367(3) 0.0228(15) Uani 1 1 d . . .
H4A H -0.2730 0.3353 0.3162 0.027 Uiso 1 1 calc R . .
H4B H -0.1924 0.3792 0.3619 0.027 Uiso 1 1 calc R . .
C5 C -0.0981(10) 0.4345(4) 0.2737(3) 0.0238(15) Uani 1 1 d . . .
H5A H 0.0004 0.4702 0.2648 0.029 Uiso 1 1 calc R . .
H5B H -0.2013 0.4597 0.2908 0.029 Uiso 1 1 calc R . .
C6 C -0.1904(9) 0.3998(4) 0.2276(2) 0.0235(15) Uani 1 1 d . . .
H6A H -0.2953 0.3666 0.2363 0.028 Uiso 1 1 calc R . .
H6B H -0.2500 0.4373 0.2068 0.028 Uiso 1 1 calc R . .
C7 C -0.1370(9) 0.3079(4) 0.1631(3) 0.0217(15) Uani 1 1 d . . .
H7A H -0.2482 0.3327 0.1465 0.026 Uiso 1 1 calc R . .
H7B H -0.0428 0.2944 0.1389 0.026 Uiso 1 1 calc R . .
C8 C -0.2117(9) 0.2405(4) 0.1875(3) 0.0259(16) Uani 1 1 d . . .
H8A H -0.3188 0.2536 0.2084 0.031 Uiso 1 1 calc R . .
H8B H -0.2660 0.2074 0.1627 0.031 Uiso 1 1 calc R . .
C9 C 0.0862(9) 0.1664(4) 0.1852(3) 0.0246(15) Uani 1 1 d . . .
H9A H 0.1199 0.1998 0.1595 0.030 Uiso 1 1 calc R . .
H9B H 0.0194 0.1249 0.1701 0.030 Uiso 1 1 calc R . .
C10 C 0.2771(9) 0.1408(4) 0.2114(3) 0.0212(15) Uani 1 1 d . . .
C11 C 0.1105(9) 0.1636(4) 0.3472(3) 0.0231(15) Uani 1 1 d . . .
H11A H 0.1101 0.1203 0.3270 0.028 Uiso 1 1 calc R . .
H11B H 0.0572 0.1507 0.3783 0.028 Uiso 1 1 calc R . .
C12 C 0.3221(9) 0.1906(4) 0.3552(2) 0.0211(14) Uani 1 1 d . . .
C13 C 0.1549(9) 0.4139(4) 0.3375(2) 0.0215(14) Uani 1 1 d . . .
H13A H 0.1977 0.3790 0.3623 0.026 Uiso 1 1 calc R . .
H13B H 0.0978 0.4550 0.3540 0.026 Uiso 1 1 calc R . .
C14 C 0.3366(9) 0.4398(3) 0.3123(3) 0.0208(14) Uani 1 1 d . . .
C15 C 0.1030(9) 0.4091(4) 0.1743(3) 0.0235(15) Uani 1 1 d . . .
H15C H 0.1217 0.4536 0.1929 0.028 Uiso 1 1 calc R . .
H15D H 0.0457 0.4216 0.1424 0.028 Uiso 1 1 calc R . .
C16 C 0.3015(10) 0.3719(4) 0.1691(3) 0.0257(16) Uani 1 1 d . . .
C17 C 0.5221(9) -0.0383(4) 0.0100(3) 0.0230(15) Uani 1 1 d . . .
C18 C 0.4799(10) 0.0410(4) 0.5031(3) 0.0238(16) Uani 1 1 d . . .
O19 O 0.5757(13) 0.2864(4) 0.0637(4) 0.059(3) Uani 1 1 d U . .
O20 O 0.9709(16) 0.1362(8) 0.0376(5) 0.078(4) Uani 0.50 1 d PU . .
O21 O 0.5158(10) 0.3011(4) 0.4357(3) 0.078(2) Uani 1 1 d U . .
O22 O -0.067(2) 0.1467(8) -0.0350(5) 0.049(4) Uani 0.50 1 d P . .
O23 O 0.7969(16) 0.2501(7) -0.0087(4) 0.044(3) Uani 0.50 1 d P . .
O24 O 0.202(2) 0.2093(8) 0.4669(6) 0.054(4) Uani 0.50 1 d PU . .
O25 O 0.044(2) 0.1441(10) 0.4695(7) 0.069(5) Uani 0.50 1 d PU . .
O26 O -0.0636(17) 0.0095(8) 0.0086(5) 0.059(4) Uani 0.50 1 d PU . .
O27 O 0.990(3) 0.3616(13) 0.0445(8) 0.062(6) Uani 0.50 1 d PU . .
O28 O 0.0000 0.0000 0.5000 0.058(5) Uani 1 2 d SU . .
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
_geom_angle_publ_flag
O1 U1 O2 179.1(2) . . ?
O1 U1 O9 90.68(19) . 2_645 ?
O2 U1 O9 89.99(18) . 2_645 ?
O1 U1 O5 91.06(19) . . ?
O2 U1 O5 89.68(18) . . ?
O9 U1 O5 77.59(16) 2_645 . ?
O1 U1 O15 87.7(2) . . ?
O2 U1 O15 91.9(2) . . ?
O9 U1 O15 153.77(17) 2_645 . ?
O5 U1 O15 76.26(17) . . ?
O1 U1 O14 91.65(19) . . ?
O2 U1 O14 87.45(18) . . ?
O9 U1 O14 138.60(16) 2_645 . ?
O5 U1 O14 143.64(16) . . ?
O15 U1 O14 67.63(16) . . ?
O1 U1 O13 87.44(19) . . ?
O2 U1 O13 92.17(18) . . ?
O9 U1 O13 73.63(16) 2_645 . ?
O5 U1 O13 151.16(16) . . ?
O15 U1 O13 132.38(17) . . ?
O14 U1 O13 65.20(15) . . ?
O4 U2 O3 180.0(3) . . ?
O4 U2 O11 91.23(18) . 2_645 ?
O3 U2 O11 88.75(18) . 2_645 ?
O4 U2 O7 89.53(18) . . ?
O3 U2 O7 90.49(18) . . ?
O11 U2 O7 146.07(16) 2_645 . ?
O4 U2 O16 89.79(19) . . ?
O3 U2 O16 90.23(19) . . ?
O11 U2 O16 139.85(16) 2_645 . ?
O7 U2 O16 74.06(16) . . ?
O4 U2 O17 91.01(19) . . ?
O3 U2 O17 88.99(19) . . ?
O11 U2 O17 73.69(16) 2_645 . ?
O7 U2 O17 140.22(16) . . ?
O16 U2 O17 66.16(15) . . ?
O4 U2 O18 90.30(18) . . ?
O3 U2 O18 89.69(18) . . ?
O11 U2 O18 73.25(16) 2_645 . ?
O7 U2 O18 72.83(15) . . ?
O16 U2 O18 146.89(15) . . ?
O17 U2 O18 146.93(15) . . ?
C10 O5 U1 145.2(4) . . ?
C12 O7 U2 145.5(4) . . ?
C14 O9 U1 142.2(4) . 2_655 ?
C16 O11 U2 143.0(4) . 2_655 ?
C17 O13 U1 120.7(4) . . ?
C17 O14 U1 121.5(4) 3_655 . ?
U1 O15 H15A 118.5 . . ?
U1 O15 H15B 133.2 . . ?
H15A O15 H15B 106.1 . . ?
C18 O16 U2 120.3(4) . . ?
C18 O17 U2 120.1(4) 3_656 . ?
U2 O18 H18A 126.6 . . ?
U2 O18 H18B 131.6 . . ?
H18A O18 H18B 101.0 . . ?
C9 N1 C1 111.2(5) . . ?
C9 N1 C8 110.1(5) . . ?
C1 N1 C8 109.3(5) . . ?
C9 N1 H1 123.4 . . ?
C1 N1 H1 94.0 . . ?
C8 N1 H1 107.4 . . ?
C11 N2 C2 111.2(5) . . ?
C11 N2 C3 110.3(5) . . ?
C2 N2 C3 110.2(5) . . ?
C13 N3 C5 110.7(5) . . ?
C13 N3 C4 110.9(5) . . ?
C5 N3 C4 109.9(5) . . ?
C13 N3 H3 107.1 . . ?
C5 N3 H3 96.4 . . ?
C4 N3 H3 120.8 . . ?
C15 N4 C6 112.6(5) . . ?
C15 N4 C7 109.5(5) . . ?
C6 N4 C7 110.4(5) . . ?
N1 C1 C2 110.6(5) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.6(5) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N2 112.0(6) . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 113.3(5) . . ?
N3 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 112.1(5) . . ?
N3 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 111.3(5) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 N4 111.2(6) . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N4 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 112.5(5) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C9 C10 113.5(6) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O6 C10 O5 122.6(6) . . ?
O6 C10 C9 123.0(6) . . ?
O5 C10 C9 114.4(6) . . ?
N2 C11 C12 111.2(5) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O8 C12 O7 124.4(6) . . ?
O8 C12 C11 119.3(6) . . ?
O7 C12 C11 116.2(6) . . ?
N3 C13 C14 116.5(5) . . ?
N3 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
O10 C14 O9 122.7(6) . . ?
O10 C14 C13 122.3(6) . . ?
O9 C14 C13 115.0(6) . . ?
N4 C15 C16 109.6(6) . . ?
N4 C15 H15C 109.8 . . ?
C16 C15 H15C 109.8 . . ?
N4 C15 H15D 109.8 . . ?
C16 C15 H15D 109.8 . . ?
H15C C15 H15D 108.2 . . ?
O12 C16 O11 124.8(6) . . ?
O12 C16 C15 120.2(6) . . ?
O11 C16 C15 114.9(6) . . ?
O14 C17 O13 127.4(6) 3_655 . ?
O14 C17 C17 116.7(8) 3_655 3_655 ?
O13 C17 C17 115.9(7) . 3_655 ?
O17 C18 O16 126.5(6) 3_656 . ?
O17 C18 C18 116.8(8) 3_656 3_656 ?
O16 C18 C18 116.7(8) . 3_656 ?
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 O1 1.771(4) . ?
U1 O2 1.778(4) . ?
U1 O9 2.293(5) 2_645 ?
U1 O5 2.312(5) . ?
U1 O15 2.411(5) . ?
U1 O14 2.450(5) . ?
U1 O13 2.459(5) . ?
U2 O4 1.767(4) . ?
U2 O3 1.770(4) . ?
U2 O11 2.291(5) 2_645 ?
U2 O7 2.310(5) . ?
U2 O16 2.439(5) . ?
U2 O17 2.451(4) . ?
U2 O18 2.467(4) . ?
O5 C10 1.292(7) . ?
O6 C10 1.234(8) . ?
O7 C12 1.279(8) . ?
O8 C12 1.239(8) . ?
O9 C14 1.274(8) . ?
O9 U1 2.293(5) 2_655 ?
O10 C14 1.240(8) . ?
O11 C16 1.292(8) . ?
O11 U2 2.291(5) 2_655 ?
O12 C16 1.227(8) . ?
O13 C17 1.264(8) . ?
O14 C17 1.240(8) 3_655 ?
O15 H15A 0.9095 . ?
O15 H15B 0.8963 . ?
O16 C18 1.255(8) . ?
O17 C18 1.248(8) 3_656 ?
O18 H18A 0.9333 . ?
O18 H18B 0.9195 . ?
N1 C9 1.458(8) . ?
N1 C1 1.479(8) . ?
N1 C8 1.494(8) . ?
N1 H1 0.9598 . ?
N2 C11 1.488(8) . ?
N2 C2 1.498(8) . ?
N2 C3 1.529(8) . ?
N3 C13 1.459(8) . ?
N3 C5 1.474(8) . ?
N3 C4 1.489(8) . ?
N3 H3 0.8765 . ?
N4 C15 1.507(8) . ?
N4 C6 1.507(8) . ?
N4 C7 1.519(8) . ?
C1 C2 1.525(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.505(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.510(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.505(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.509(9) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C17 O14 1.239(8) 3_655 ?
C17 C17 1.536(13) 3_655 ?
C18 O17 1.248(8) 3_656 ?
C18 C18 1.543(13) 3_656 ?
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
O15 H15A O19 0.91 1.97 2.640(10) 129.2 .
O15 H15B O20 0.90 2.30 2.882(14) 122.6 1_455
O18 H18A O6 0.93 1.72 2.644(6) 168.1 .
O18 H18B O10 0.92 1.83 2.742(6) 169.6 2_645
N1 H1 N2 0.96 2.22 2.925(8) 129.8 .
N3 H3 N4 0.88 2.36 2.954(8) 124.9 .
