#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:52:43 +0100 (jue 24 de mar de 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501379.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_4501379
loop_
_publ_author_name
'Kerr, Andrew T.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation III. Mixed Aliphatic
 Dicarboxylate/Aromatic Dipyridyl Coordination Polymers: Synthesis,
 Structures, and Speciation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5634
_journal_paper_doi               10.1021/cg2011869
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C32 H46 N2 O13 U2'
_chemical_formula_weight         1142.77
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 118.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5890(15)
_cell_length_b                   20.5391(15)
_cell_length_c                   10.4699(8)
_cell_measurement_reflns_used    24370
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      47.020
_cell_measurement_theta_min      4.568
_cell_volume                     3891.8(5)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24369
_diffrn_reflns_theta_full        23.61
_diffrn_reflns_theta_max         23.61
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART'
_exptl_absorpt_coefficient_mu    8.372
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.641(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5065
_reflns_number_total             5781
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2011869_si_001.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4501379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_group
U1 U -0.5000 0.171492(17) -1.0000 0.03769(9) Uani 1 2 d SD .
U2 U 1.0000 0.842445(17) 1.5000 0.04468(11) Uani 1 2 d SD .
U3 U 0.277236(13) 0.563316(17) 0.27344(3) 0.05227(8) Uani 1 1 d . .
O1 O -0.5149(2) 0.1705(2) -1.1727(5) 0.0551(14) Uani 1 1 d . .
OW1 O -0.5000 0.2871(3) -1.0000 0.083(3) Uani 1 2 d SD .
O3 O 1.0021(2) 0.8403(2) 1.3416(5) 0.0563(16) Uani 1 1 d . .
OW2 O 1.0000 0.9611(4) 1.5000 0.113(4) Uani 1 2 d SD .
O5 O 0.3224(3) 0.5733(4) 0.1738(6) 0.105(2) Uani 1 1 d . .
O6 O 0.2349(4) 0.5540(3) 0.3743(5) 0.111(2) Uani 1 1 d . .
O11 O -0.3808(2) 0.2138(2) -0.9246(5) 0.0646(18) Uani 1 1 d D .
O12 O -0.2753(2) 0.1609(2) -0.8227(6) 0.077(2) Uani 1 1 d D .
O13 O 0.1746(2) 0.5308(2) 0.0520(5) 0.0695(18) Uani 1 1 d D .
O14 O 0.0776(2) 0.58136(19) 0.0377(5) 0.0502(14) Uani 1 1 d D .
C1 C -0.31697(7) 0.20466(4) -0.82155(10) 0.061(2) Uani 1 1 d D .
C2 C -0.28906(4) 0.24486(4) -0.68242(9) 0.095(4) Uani 1 1 d D .
H2A H -0.2705 0.2161 -0.5989 0.114 Uiso 1 1 calc R .
H2B H -0.3293 0.2702 -0.6847 0.114 Uiso 1 1 calc R .
C3 C -0.22741(4) 0.29035(3) -0.66942(8) 0.080(3) Uani 1 1 d D .
H3A H -0.1874 0.2651 -0.6685 0.096 Uiso 1 1 calc R .
H3B H -0.2461 0.3195 -0.7523 0.096 Uiso 1 1 calc R .
C4 C -0.19881(3) 0.32982(3) -0.52912(8) 0.114(4) Uani 1 1 d D .
H4A H -0.1821 0.3006 -0.4466 0.136 Uiso 1 1 calc R .
H4B H -0.2383 0.3565 -0.5318 0.136 Uiso 1 1 calc R .
C5 C -0.13490(4) 0.37318(3) -0.51250(8) 0.110(4) Uani 1 1 d D .
H5A H -0.1521 0.4035 -0.5931 0.132 Uiso 1 1 calc R .
H5B H -0.0961 0.3466 -0.5133 0.132 Uiso 1 1 calc R .
C6 C -0.10455(3) 0.41070(4) -0.36934(8) 0.126(4) Uani 1 1 d D .
H6A H -0.1415 0.4411 -0.3731 0.152 Uiso 1 1 calc R .
H6B H -0.0929 0.3806 -0.2899 0.152 Uiso 1 1 calc R .
C7 C -0.03498(3) 0.44775(4) -0.34367(8) 0.176(6) Uani 1 1 d D .
H7A H -0.0472 0.4798 -0.4199 0.211 Uiso 1 1 calc R .
H7B H 0.0008 0.4177 -0.3460 0.211 Uiso 1 1 calc R .
C8 C -0.00193(3) 0.48176(4) -0.19601(8) 0.128(4) Uani 1 1 d D .
H8A H -0.0382 0.5109 -0.1928 0.154 Uiso 1 1 calc R .
H8B H 0.0115 0.4497 -0.1195 0.154 Uiso 1 1 calc R .
C9 C 0.06645(4) 0.52032(5) -0.17205(8) 0.106(4) Uani 1 1 d D .
H9A H 0.0518 0.5574 -0.2372 0.127 Uiso 1 1 calc R .
H9B H 0.0986 0.4930 -0.1930 0.127 Uiso 1 1 calc R .
C10 C 0.10765(7) 0.54373(7) -0.01451(10) 0.058(2) Uani 1 1 d D .
O21A O 0.7910(5) 0.9499(4) 1.3136(11) 0.063(3) Uani 0.459(5) 1 d PD 1
O22A O 0.8717(4) 0.8711(5) 1.3912(12) 0.072(3) Uani 0.459(5) 1 d PD 1
O23A O 0.4018(5) 0.5401(4) 0.4746(11) 0.063(2) Uani 0.459(5) 1 d PD 1
O24A O 0.3558(6) 0.6377(5) 0.4507(15) 0.117(3) Uani 0.459(5) 1 d PD 1
C11A C 0.81297(4) 0.89634(6) 1.29921(13) 0.066(3) Uani 0.459(5) 1 d PD 1
C12A C 0.76377(3) 0.85818(5) 1.16099(11) 0.265(13) Uani 0.459(5) 1 d PD 1
H12A H 0.7597 0.8814 1.0769 0.318 Uiso 0.459(5) 1 calc PR 1
H12B H 0.7855 0.8159 1.1644 0.318 Uiso 0.459(5) 1 calc PR 1
C13A C 0.68712(3) 0.84952(3) 1.14811(10) 0.33(2) Uani 0.459(5) 1 d PD 1
H13A H 0.6549 0.8846 1.0904 0.400 Uiso 0.459(5) 1 calc PR 1
H13B H 0.6907 0.8510 1.2439 0.400 Uiso 0.459(5) 1 calc PR 1
C14A C 0.65488(4) 0.78409(3) 1.07623(8) 0.39(2) Uani 0.459(5) 1 d PDU 1
H14A H 0.6915 0.7599 1.0624 0.467 Uiso 0.459(5) 1 calc PR 1
H14B H 0.6415 0.7587 1.1383 0.467 Uiso 0.459(5) 1 calc PR 1
C15A C 0.58654(5) 0.79569(3) 0.92941(8) 0.31(2) Uani 0.459(5) 1 d PDU 1
H15A H 0.5945 0.8331 0.8820 0.373 Uiso 0.459(5) 1 calc PR 1
H15B H 0.5442 0.8047 0.9437 0.373 Uiso 0.459(5) 1 calc PR 1
C16A C 0.57151(4) 0.73534(3) 0.83391(7) 0.37(2) Uani 0.459(5) 1 d PDU 1
H16A H 0.5380 0.7463 0.7335 0.448 Uiso 0.459(5) 1 calc PR 1
H16B H 0.6173 0.7198 0.8397 0.448 Uiso 0.459(5) 1 calc PR 1
C17A C 0.53745(4) 0.68211(3) 0.88532(7) 0.197(11) Uani 0.459(5) 1 d PDU 1
H17A H 0.5288 0.6988 0.9626 0.237 Uiso 0.459(5) 1 calc PR 1
H17B H 0.5712 0.6456 0.9232 0.237 Uiso 0.459(5) 1 calc PR 1
C18A C 0.46447(3) 0.65970(4) 0.75796(7) 0.217(12) Uani 0.459(5) 1 d PDU 1
H18A H 0.4360 0.6356 0.7941 0.260 Uiso 0.459(5) 1 calc PR 1
H18B H 0.4357 0.6972 0.7048 0.260 Uiso 0.459(5) 1 calc PR 1
C19A C 0.48023(5) 0.61640(5) 0.65715(8) 0.141(6) Uani 0.459(5) 1 d PDU 1
H19A H 0.5106 0.6398 0.6246 0.170 Uiso 0.459(5) 1 calc PR 1
H19B H 0.5070 0.5779 0.7091 0.170 Uiso 0.459(5) 1 calc PR 1
C20A C 0.40731(7) 0.59657(7) 0.52616(11) 0.086(4) Uani 0.459(5) 1 d PD 1
O21B O 0.8044(5) 0.9582(3) 1.2602(11) 0.063(3) Uani 0.541(5) 1 d PD 2
O22B O 0.8837(4) 0.8804(4) 1.3694(12) 0.072(3) Uani 0.541(5) 1 d PD 2
O23B O 0.3933(5) 0.5435(3) 0.5048(11) 0.063(2) Uani 0.541(5) 1 d PD 2
O24B O 0.3514(6) 0.6430(5) 0.4673(15) 0.117(3) Uani 0.541(5) 1 d PD 2
C11B C 0.82123(4) 0.90029(6) 1.27864(15) 0.066(3) Uani 0.541(5) 1 d PD 2
C12B C 0.77371(3) 0.85506(6) 1.15224(16) 0.265(13) Uani 0.541(5) 1 d PD 2
H12C H 0.7809 0.8651 1.0693 0.318 Uiso 0.541(5) 1 calc PR 2
H12D H 0.7883 0.8102 1.1801 0.318 Uiso 0.541(5) 1 calc PR 2
C13B C 0.69238(3) 0.86392(3) 1.11139(10) 0.33(2) Uani 0.541(5) 1 d PD 2
H13C H 0.6715 0.8997 1.0433 0.400 Uiso 0.541(5) 1 calc PR 2
H13D H 0.6881 0.8742 1.1975 0.400 Uiso 0.541(5) 1 calc PR 2
C14B C 0.65009(4) 0.80124(4) 1.04254(6) 0.39(2) Uani 0.541(5) 1 d PDU 2
H14C H 0.6659 0.7670 1.1151 0.467 Uiso 0.541(5) 1 calc PR 2
H14D H 0.5976 0.8083 1.0057 0.467 Uiso 0.541(5) 1 calc PR 2
C15B C 0.66481(3) 0.78077(4) 0.91830(7) 0.31(2) Uani 0.541(5) 1 d PDU 2
H15C H 0.6977 0.7435 0.9478 0.373 Uiso 0.541(5) 1 calc PR 2
H15D H 0.6884 0.8162 0.8946 0.373 Uiso 0.541(5) 1 calc PR 2
C16B C 0.59177(3) 0.76320(4) 0.78507(6) 0.37(2) Uani 0.541(5) 1 d PDU 2
H16C H 0.6014 0.7434 0.7117 0.448 Uiso 0.541(5) 1 calc PR 2
H16D H 0.5628 0.8023 0.7442 0.448 Uiso 0.541(5) 1 calc PR 2
C17B C 0.54885(3) 0.71572(4) 0.82931(9) 0.197(11) Uani 0.541(5) 1 d PDU 2
H17C H 0.5375 0.7362 0.8998 0.237 Uiso 0.541(5) 1 calc PR 2
H17D H 0.5787 0.6774 0.8738 0.237 Uiso 0.541(5) 1 calc PR 2
C18B C 0.47727(4) 0.69600(3) 0.69499(13) 0.217(12) Uani 0.541(5) 1 d PDU 2
H18C H 0.4351 0.7119 0.7035 0.260 Uiso 0.541(5) 1 calc PR 2
H18D H 0.4757 0.7152 0.6089 0.260 Uiso 0.541(5) 1 calc PR 2
C19B C 0.47362(6) 0.62183(3) 0.68117(16) 0.141(6) Uani 0.541(5) 1 d PDU 2
H19C H 0.5166 0.6058 0.6757 0.170 Uiso 0.541(5) 1 calc PR 2
H19D H 0.4737 0.6027 0.7659 0.170 Uiso 0.541(5) 1 calc PR 2
C20B C 0.40324(8) 0.60220(5) 0.5442(2) 0.086(4) Uani 0.541(5) 1 d PD 2
N1 N 1.0805(2) 0.7394(3) 1.5956(5) 0.0380(14) Uani 1 1 d . .
N2 N 1.4041(3) 0.3907(4) 1.8910(9) 0.087(3) Uani 1 1 d . .
C21 C 1.1067(3) 0.7191(3) 1.7308(7) 0.0422(18) Uani 1 1 d . .
H21A H 1.0937 0.7415 1.7925 0.051 Uiso 1 1 calc R .
C22 C 1.0990(4) 0.7067(3) 1.5105(8) 0.056(2) Uani 1 1 d . .
H22A H 1.0796 0.7196 1.4140 0.067 Uiso 1 1 calc R .
C23 C 1.1460(5) 0.6539(4) 1.5577(9) 0.083(3) Uani 1 1 d . .
H23A H 1.1617 0.6343 1.4971 0.099 Uiso 1 1 calc R .
C24 C 1.1535(4) 0.6649(4) 1.7844(7) 0.062(2) Uani 1 1 d . .
H24A H 1.1735 0.6525 1.8813 0.074 Uiso 1 1 calc R .
C25 C 1.1684(4) 0.6314(4) 1.6913(10) 0.078(3) Uani 1 1 d . .
C26 C 1.2181(4) 0.5670(6) 1.7447(12) 0.115(4) Uani 1 1 d . .
H26A H 1.2157 0.5495 1.8285 0.138 Uiso 1 1 calc R .
H26B H 1.1975 0.5346 1.6681 0.138 Uiso 1 1 calc R .
C27 C 1.2894(6) 0.5769(6) 1.7806(12) 0.114(5) Uani 1 1 d . .
H27A H 1.3121 0.6068 1.8618 0.137 Uiso 1 1 calc R .
H27B H 1.2930 0.5955 1.6989 0.137 Uiso 1 1 calc R .
C28 C 1.3309(5) 0.5072(5) 1.8242(11) 0.105(4) Uani 1 1 d . .
C29 C 1.3378(5) 0.4695(5) 1.7189(11) 0.093(3) Uani 1 1 d . .
H29A H 1.3155 0.4829 1.6224 0.112 Uiso 1 1 calc R .
C30 C 1.3550(8) 0.4803(7) 1.9530(13) 0.178(6) Uani 1 1 d . .
H30A H 1.3487 0.5013 2.0250 0.214 Uiso 1 1 calc R .
C31 C 1.3901(6) 0.4199(6) 1.9805(11) 0.132(5) Uani 1 1 d . .
H31A H 1.4039 0.4002 2.0698 0.158 Uiso 1 1 calc R .
C32 C 1.3762(4) 0.4153(5) 1.7585(11) 0.092(3) Uani 1 1 d . .
H32A H 1.3843 0.3931 1.6899 0.110 Uiso 1 1 calc R .
H1W1 H -0.4594(8) 0.3054(6) -0.959(11) 0.138 Uiso 1 1 d D .
H2W1 H 0.9618(7) 0.9760(7) 1.495(4) 0.138 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'
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'
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
O1 U1 O1 178.7(3) 2_453 .
O1 U1 O14 86.15(18) 2_453 4_444
O1 U1 O14 92.80(18) . 4_444
O1 U1 O14 92.80(18) 2_453 3_444
O1 U1 O14 86.15(18) . 3_444
O14 U1 O14 76.2(2) 4_444 3_444
O1 U1 O11 90.95(19) 2_453 .
O1 U1 O11 89.54(19) . .
O14 U1 O11 149.51(14) 4_444 .
O14 U1 O11 73.64(15) 3_444 .
O1 U1 O11 89.54(19) 2_453 2_453
O1 U1 O11 90.95(19) . 2_453
O14 U1 O11 73.64(15) 4_444 2_453
O14 U1 O11 149.51(14) 3_444 2_453
O11 U1 O11 136.7(2) . 2_453
O1 U1 OW1 90.66(15) 2_453 .
O1 U1 OW1 90.66(15) . .
O14 U1 OW1 141.90(10) 4_444 .
O14 U1 OW1 141.90(10) 3_444 .
O11 U1 OW1 68.37(11) . .
O11 U1 OW1 68.37(11) 2_453 .
O3 U2 O3 176.9(3) 2_758 .
O3 U2 O22B 95.1(3) 2_758 .
O3 U2 O22B 86.0(3) . .
O3 U2 O22B 86.0(4) 2_758 2_758
O3 U2 O22B 95.1(4) . 2_758
O22B U2 O22B 139.6(4) . 2_758
O3 U2 O22A 94.5(3) 2_758 2_758
O3 U2 O22A 86.3(3) . 2_758
O22B U2 O22A 144.4(3) . 2_758
O22B U2 O22A 10.5(4) 2_758 2_758
O3 U2 O22A 86.3(3) 2_758 .
O3 U2 O22A 94.5(3) . .
O22B U2 O22A 10.5(4) . .
O22B U2 O22A 144.4(3) 2_758 .
O22A U2 O22A 151.6(4) 2_758 .
O3 U2 OW2 91.54(14) 2_758 .
O3 U2 OW2 91.54(14) . .
O22B U2 OW2 69.8(2) . .
O22B U2 OW2 69.8(2) 2_758 .
O22A U2 OW2 75.8(2) 2_758 .
O22A U2 OW2 75.8(2) . .
O3 U2 N1 92.70(19) 2_758 2_758
O3 U2 N1 84.77(18) . 2_758
O22B U2 N1 75.4(2) . 2_758
O22B U2 N1 145.0(2) 2_758 2_758
O22A U2 N1 138.1(2) 2_758 2_758
O22A U2 N1 70.0(2) . 2_758
OW2 U2 N1 145.18(10) . 2_758
O3 U2 N1 84.77(18) 2_758 .
O3 U2 N1 92.70(19) . .
O22B U2 N1 145.0(2) . .
O22B U2 N1 75.4(2) 2_758 .
O22A U2 N1 70.0(2) 2_758 .
O22A U2 N1 138.1(3) . .
OW2 U2 N1 145.18(10) . .
N1 U2 N1 69.6(2) 2_758 .
O6 U3 O5 178.7(3) . .
O6 U3 O21B 98.6(4) . 3_444
O5 U3 O21B 81.6(4) . 3_444
O6 U3 O12 95.7(3) . 3_556
O5 U3 O12 84.6(3) . 3_556
O21B U3 O12 154.0(3) 3_444 3_556
O6 U3 O24A 86.8(5) . .
O5 U3 O24A 92.0(5) . .
O21B U3 O24A 125.0(3) 3_444 .
O12 U3 O24A 77.2(3) 3_556 .
O6 U3 O21A 80.2(4) . 3_444
O5 U3 O21A 100.0(4) . 3_444
O21B U3 O21A 18.6(4) 3_444 3_444
O12 U3 O21A 160.2(2) 3_556 3_444
O24A U3 O21A 121.5(3) . 3_444
O6 U3 O13 95.5(2) . .
O5 U3 O13 85.9(2) . .
O21B U3 O13 78.5(2) 3_444 .
O12 U3 O13 78.56(17) 3_556 .
O24A U3 O13 155.8(3) . .
O21A U3 O13 82.6(2) 3_444 .
O6 U3 O23A 94.7(4) . .
O5 U3 O23A 84.1(4) . .
O21B U3 O23A 71.3(3) 3_444 .
O12 U3 O23A 129.0(2) 3_556 .
O24A U3 O23A 53.7(3) . .
O21A U3 O23A 70.7(3) 3_444 .
O13 U3 O23A 149.3(2) . .
O6 U3 O24B 82.0(4) . .
O5 U3 O24B 96.8(4) . .
O21B U3 O24B 127.4(3) 3_444 .
O12 U3 O24B 76.0(2) 3_556 .
O24A U3 O24B 5.2(6) . .
O21A U3 O24B 122.0(3) 3_444 .
O13 U3 O24B 154.0(2) . .
O23A U3 O24B 56.3(3) . .
O6 U3 O23B 85.1(3) . .
O5 U3 O23B 93.7(3) . .
O21B U3 O23B 75.6(3) 3_444 .
O12 U3 O23B 127.41(19) 3_556 .
O24A U3 O23B 50.2(3) . .
O21A U3 O23B 71.8(3) 3_444 .
O13 U3 O23B 153.9(2) . .
O23A U3 O23B 10.0(4) . .
O24B U3 O23B 51.9(3) . .
O6 U3 C20A 89.0(2) . .
O5 U3 C20A 89.66(19) . .
O21B U3 C20A 97.9(2) 3_444 .
O12 U3 C20A 103.97(12) 3_556 .
O24A U3 C20A 27.2(2) . .
O21A U3 C20A 95.3(2) 3_444 .
O13 U3 C20A 174.64(14) . .
O23A U3 C20A 26.66(18) . .
O24B U3 C20A 29.7(2) . .
O23B U3 C20A 23.52(16) . .
O6 U3 C20B 84.6(2) . .
O5 U3 C20B 94.0(2) . .
O21B U3 C20B 101.1(2) 3_444 .
O12 U3 C20B 101.84(12) 3_556 .
O24A U3 C20B 24.6(2) . .
O21A U3 C20B 97.0(2) 3_444 .
O13 U3 C20B 179.58(13) . .
O23A U3 C20B 30.28(19) . .
O24B U3 C20B 26.4(2) . .
O23B U3 C20B 25.67(16) . .
C20A U3 C20B 5.06(6) . .
U1 OW1 H1W1 117.1(11) . .
U2 OW2 H2W1 111.9(12) . .
C1 O11 U1 136.9(3) . .
C1 O12 U3 144.7(5) . 3_444
C10 O13 U3 136.3(4) . .
C10 O14 U1 147.2(3) . 3_556
O12 C1 O11 122.9(3) . .
O12 C1 C2 116.8(2) . .
O11 C1 C2 120.2(3) . .
C1 C2 C3 109.51(7) . .
C1 C2 H2A 109.8 . .
C3 C2 H2A 109.8 . .
C1 C2 H2B 109.8 . .
C3 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
C4 C3 C2 109.43(6) . .
C4 C3 H3A 109.8 . .
C2 C3 H3A 109.8 . .
C4 C3 H3B 109.8 . .
C2 C3 H3B 109.8 . .
H3A C3 H3B 108.2 . .
C3 C4 C5 109.55(6) . .
C3 C4 H4A 109.8 . .
C5 C4 H4A 109.8 . .
C3 C4 H4B 109.8 . .
C5 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C4 C5 C6 109.42(6) . .
C4 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
C4 C5 H5B 109.8 . .
C6 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
C7 C6 C5 109.52(6) . .
C7 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C7 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
C6 C7 C8 109.46(6) . .
C6 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
C6 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C9 C8 C7 109.49(6) . .
C9 C8 H8A 109.8 . .
C7 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
C7 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C8 C9 C10 109.49(7) . .
C8 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
C8 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
O13 C10 O14 122.0(3) . .
O13 C10 C9 115.8(3) . .
O14 C10 C9 121.62(19) . .
C11A O21A U3 152.1(8) . 3_556
C11A O22A U2 156.0(9) . .
C20A O23A U3 91.9(4) . .
C20A O24A U3 96.4(6) . .
O21A C11A O22A 123.9(7) . .
O21A C11A C12A 117.3(4) . .
O22A C11A C12A 118.7(5) . .
C13A C12A C11A 109.48(7) . .
C13A C12A H12A 109.8 . .
C11A C12A H12A 109.8 . .
C13A C12A H12B 109.8 . .
C11A C12A H12B 109.8 . .
H12A C12A H12B 108.2 . .
C12A C13A C14A 109.47(7) . .
C12A C13A H13A 109.8 . .
C14A C13A H13A 109.8 . .
C12A C13A H13B 109.8 . .
C14A C13A H13B 109.8 . .
H13A C13A H13B 108.2 . .
C15A C14A C13A 109.47(5) . .
C15A C14A H14A 109.8 . .
C13A C14A H14A 109.8 . .
C15A C14A H14B 109.8 . .
C13A C14A H14B 109.8 . .
H14A C14A H14B 108.2 . .
C14A C15A C16A 109.47(5) . .
C14A C15A H15A 109.8 . .
C16A C15A H15A 109.8 . .
C14A C15A H15B 109.8 . .
C16A C15A H15B 109.8 . .
H15A C15A H15B 108.2 . .
C17A C16A C15A 109.48(6) . .
C17A C16A H16A 109.8 . .
C15A C16A H16A 109.8 . .
C17A C16A H16B 109.8 . .
C15A C16A H16B 109.8 . .
H16A C16A H16B 108.2 . .
C16A C17A C18A 109.47(5) . .
C16A C17A H17A 109.8 . .
C18A C17A H17A 109.8 . .
C16A C17A H17B 109.8 . .
C18A C17A H17B 109.8 . .
H17A C17A H17B 108.2 . .
C19A C18A C17A 109.47(6) . .
C19A C18A H18A 109.8 . .
C17A C18A H18A 109.8 . .
C19A C18A H18B 109.8 . .
C17A C18A H18B 109.8 . .
H18A C18A H18B 108.2 . .
C20A C19A C18A 109.47(7) . .
C20A C19A H19A 109.8 . .
C18A C19A H19A 109.8 . .
C20A C19A H19B 109.8 . .
C18A C19A H19B 109.8 . .
H19A C19A H19B 108.2 . .
O23A C20A O24A 117.4(7) . .
O23A C20A C19A 118.6(4) . .
O24A C20A C19A 122.9(5) . .
O23A C20A U3 61.4(4) . .
O24A C20A U3 56.4(5) . .
C19A C20A U3 176.11(11) . .
C11B O21B U3 168.2(8) . 3_556
C11B O22B U2 170.1(9) . .
C20B O23B U3 95.3(4) . .
C20B O24B U3 94.9(5) . .
O21B C11B O22B 123.2(6) . .
O21B C11B C12B 115.9(4) . .
O22B C11B C12B 117.5(5) . .
C13B C12B C11B 109.48(7) . .
C13B C12B H12C 109.8 . .
C11B C12B H12C 109.8 . .
C13B C12B H12D 109.8 . .
C11B C12B H12D 109.8 . .
H12C C12B H12D 108.2 . .
C12B C13B C14B 109.47(6) . .
C12B C13B H13C 109.8 . .
C14B C13B H13C 109.8 . .
C12B C13B H13D 109.8 . .
C14B C13B H13D 109.8 . .
H13C C13B H13D 108.2 . .
C15B C14B C13B 109.47(6) . .
C15B C14B H14C 109.8 . .
C13B C14B H14C 109.8 . .
C15B C14B H14D 109.8 . .
C13B C14B H14D 109.8 . .
H14C C14B H14D 108.2 . .
C14B C15B C16B 109.47(5) . .
C14B C15B H15C 109.8 . .
C16B C15B H15C 109.8 . .
C14B C15B H15D 109.8 . .
C16B C15B H15D 109.8 . .
H15C C15B H15D 108.2 . .
C15B C16B C17B 109.47(5) . .
C15B C16B H16C 109.8 . .
C17B C16B H16C 109.8 . .
C15B C16B H16D 109.8 . .
C17B C16B H16D 109.8 . .
H16C C16B H16D 108.2 . .
C16B C17B C18B 109.47(7) . .
C16B C17B H17C 109.8 . .
C18B C17B H17C 109.8 . .
C16B C17B H17D 109.8 . .
C18B C17B H17D 109.8 . .
H17C C17B H17D 108.2 . .
C19B C18B C17B 109.47(6) . .
C19B C18B H18C 109.8 . .
C17B C18B H18C 109.8 . .
C19B C18B H18D 109.8 . .
C17B C18B H18D 109.8 . .
H18C C18B H18D 108.2 . .
C20B C19B C18B 109.47(6) . .
C20B C19B H19C 109.8 . .
C18B C19B H19C 109.8 . .
C20B C19B H19D 109.8 . .
C18B C19B H19D 109.8 . .
H19C C19B H19D 108.2 . .
O23B C20B O24B 117.4(6) . .
O23B C20B C19B 119.5(4) . .
O24B C20B C19B 123.1(5) . .
O23B C20B U3 59.1(4) . .
O24B C20B U3 58.7(5) . .
C19B C20B U3 175.35(17) . .
C22 N1 C21 117.7(5) . .
C22 N1 U2 120.0(4) . .
C21 N1 U2 122.3(4) . .
C31 N2 C32 117.5(9) . .
N1 C21 C24 122.1(7) . .
N1 C21 H21A 118.9 . .
C24 C21 H21A 118.9 . .
N1 C22 C23 122.8(7) . .
N1 C22 H22A 118.6 . .
C23 C22 H22A 118.6 . .
C25 C23 C22 118.9(9) . .
C25 C23 H23A 120.6 . .
C22 C23 H23A 120.6 . .
C25 C24 C21 117.9(7) . .
C25 C24 H24A 121.1 . .
C21 C24 H24A 121.1 . .
C23 C25 C24 120.1(8) . .
C23 C25 C26 119.9(9) . .
C24 C25 C26 119.9(8) . .
C27 C26 C25 113.7(10) . .
C27 C26 H26A 108.8 . .
C25 C26 H26A 108.8 . .
C27 C26 H26B 108.8 . .
C25 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C26 C27 C28 107.6(10) . .
C26 C27 H27A 110.2 . .
C28 C27 H27A 110.2 . .
C26 C27 H27B 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C30 C28 C29 116.3(10) . .
C30 C28 C27 123.5(11) . .
C29 C28 C27 120.1(9) . .
C32 C29 C28 119.3(10) . .
C32 C29 H29A 120.4 . .
C28 C29 H29A 120.4 . .
C28 C30 C31 119.3(13) . .
C28 C30 H30A 120.3 . .
C31 C30 H30A 120.3 . .
N2 C31 C30 123.4(11) . .
N2 C31 H31A 118.3 . .
C30 C31 H31A 118.3 . .
C29 C32 N2 123.3(10) . .
C29 C32 H32A 118.3 . .
N2 C32 H32A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.683(5) 2_453
U1 O1 1.683(5) .
U1 O14 2.352(4) 4_444
U1 O14 2.352(4) 3_444
U1 O11 2.357(4) .
U1 O11 2.357(4) 2_453
U1 OW1 2.375(7) .
U2 O3 1.680(6) 2_758
U2 O3 1.680(6) .
U2 O22B 2.256(7) .
U2 O22B 2.256(7) 2_758
U2 O22A 2.399(8) 2_758
U2 O22A 2.399(7) .
U2 OW2 2.437(7) .
U2 N1 2.577(5) 2_758
U2 N1 2.577(5) .
U3 O6 1.670(7) .
U3 O5 1.709(7) .
U3 O21B 2.251(7) 3_444
U3 O12 2.273(5) 3_556
U3 O24A 2.353(11) .
U3 O21A 2.359(8) 3_444
U3 O13 2.370(4) .
U3 O23A 2.467(9) .
U3 O24B 2.484(11) .
U3 O23B 2.495(8) .
U3 C20A 2.8075(9) .
U3 C20B 2.8968(10) .
OW1 H1W1 0.825(13) .
OW2 H2W1 0.824(16) .
O11 C1 1.254(4) .
O12 C1 1.246(5) .
O12 U3 2.273(5) 3_444
O13 C10 1.241(4) .
O14 C10 1.266(5) .
O14 U1 2.352(4) 3_556
C1 C2 1.5282(8) .
C2 C3 1.5291(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.5285(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.5286(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.5290(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.5284(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.5290(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.5284(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.5288(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O21A C11A 1.226(8) .
O21A U3 2.359(8) 3_556
O22A C11A 1.243(7) .
O23A C20A 1.260(8) .
O24A C20A 1.291(9) .
C11A C12A 1.5287(9) .
C12A C13A 1.5287(8) .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C13A C14A 1.5287(7) .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C14A C15A 1.5287(7) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.5287(7) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C16A C17A 1.5287(8) .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C17A C18A 1.5288(6) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A C19A 1.5287(8) .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C19A C20A 1.5287(8) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
O21B C11B 1.229(7) .
O21B U3 2.251(7) 3_556
O22B C11B 1.248(7) .
O23B C20B 1.260(7) .
O24B C20B 1.292(9) .
C11B C12B 1.5287(9) .
C12B C13B 1.5287(7) .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
C13B C14B 1.5288(7) .
C13B H13C 0.9700 .
C13B H13D 0.9700 .
C14B C15B 1.5287(8) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B C16B 1.5287(6) .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C16B C17B 1.5287(8) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.5288(7) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B C19B 1.5287(7) .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B C20B 1.5287(9) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
N1 C22 1.310(9) .
N1 C21 1.320(8) .
N2 C31 1.256(15) .
N2 C32 1.323(13) .
C21 C24 1.402(9) .
C21 H21A 0.9300 .
C22 C23 1.378(10) .
C22 H22A 0.9300 .
C23 C25 1.329(12) .
C23 H23A 0.9300 .
C24 C25 1.343(12) .
C24 H24A 0.9300 .
C25 C26 1.601(14) .
C26 C27 1.348(14) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.618(15) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C30 1.316(16) .
C28 C29 1.408(15) .
C29 C32 1.314(12) .
C29 H29A 0.9300 .
C30 C31 1.394(17) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
