#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106225.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_7106225
loop_
_publ_author_name
'Noboru Aoyagi'
'Kojiro Shimojo'
'Neil R. Brooks'
'Ryuji Nagaishi'
'Hirochika Naganawa'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Koen Binnemans'
'Takaumi Kimura'
_publ_section_title
;
 Thermochromic properties of low-melting ionic uranyl isothiocyanate
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4490
_journal_paper_doi               10.1039/c0cc05550f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C5 N5 O2 S5 U, 3(C6 H11 N2)'
_chemical_formula_sum            'C23 H33 N11 O2 S5 U'
_chemical_formula_weight         893.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6459(12)
_cell_length_b                   12.6743(9)
_cell_length_c                   15.7555(13)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1
_cell_measurement_theta_min      4.31
_cell_volume                     3496.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'crossed G"\obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13956
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.08
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    16.181
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.518(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0637
_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)+(0.1185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5000
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05550f.txt
_cod_data_source_block           kb10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7106225
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'
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 -0.3149(2) -0.44847(2) 0.8168(3) 0.05616(12) Uani 1 1 d DU . .
O1 O -0.2607(8) -0.4477(9) 0.7298(8) 0.0703(16) Uani 1 1 d DU A .
O2 O -0.3553(10) -0.4489(12) 0.9139(8) 0.0821(18) Uani 1 1 d DU A .
S1 S -0.5131(7) -0.6370(10) 0.6108(10) 0.086(2) Uani 0.483(12) 1 d PDU A 1
C1 C -0.4646(14) -0.558(2) 0.678(2) 0.073(2) Uani 0.483(12) 1 d PDU A 1
N1 N -0.4378(10) -0.4989(19) 0.7283(19) 0.0728(18) Uani 0.517(12) 1 d PDU A 1
S1' S -0.5502(5) -0.6025(9) 0.6159(9) 0.086(2) Uani 0.517(12) 1 d PDU A 2
C1' C -0.4843(8) -0.540(2) 0.6777(18) 0.073(2) Uani 0.517(12) 1 d PDU A 2
N1' N -0.4302(11) -0.515(3) 0.722(2) 0.0728(18) Uani 0.483(12) 1 d PDU A 2
S2 S -0.4550(10) -0.1049(10) 0.7776(17) 0.101(2) Uani 0.316(14) 1 d PDU A 1
C2 C -0.4157(17) -0.2182(17) 0.764(4) 0.071(2) Uani 0.316(14) 1 d PDU A 1
N2 N -0.3962(19) -0.3023(15) 0.750(2) 0.0692(18) Uani 0.316(14) 1 d PDU A 1
S2' S -0.4807(6) -0.1142(7) 0.7184(9) 0.101(2) Uani 0.684(14) 1 d PDU A 2
C2' C -0.4261(10) -0.2155(12) 0.743(2) 0.071(2) Uani 0.684(14) 1 d PDU A 2
N2' N -0.3891(12) -0.2876(12) 0.766(2) 0.0692(18) Uani 0.684(14) 1 d PDU A 2
S3 S -0.1061(7) -0.6235(9) 1.0218(7) 0.142(4) Uani 1 1 d DU A .
C3 C -0.1644(10) -0.5653(14) 0.9489(12) 0.084(4) Uani 1 1 d DU . .
N3 N -0.2021(9) -0.5226(14) 0.8947(11) 0.081(3) Uani 1 1 d DU A .
S4 S -0.1632(6) -0.1051(5) 0.9008(10) 0.144(4) Uani 1 1 d DU A .
C4 C -0.2075(9) -0.2158(9) 0.878(2) 0.088(4) Uani 1 1 d DU . .
N4 N -0.2420(10) -0.2925(10) 0.8652(17) 0.082(3) Uani 1 1 d DU A .
S5 S -0.2831(8) -0.8564(5) 0.8170(11) 0.121(3) Uani 0.605(19) 1 d PDU A 1
C5 C -0.2965(18) -0.7300(6) 0.823(3) 0.080(2) Uani 0.605(19) 1 d PDU A 1
N5 N -0.306(2) -0.6400(5) 0.823(3) 0.0736(19) Uani 0.605(19) 1 d PDU A 1
S5' S -0.3538(13) -0.8523(7) 0.7864(18) 0.121(3) Uani 0.395(19) 1 d PDU A 2
C5' C -0.336(3) -0.7276(11) 0.800(3) 0.080(2) Uani 0.395(19) 1 d PDU A 2
N5' N -0.327(3) -0.6394(8) 0.815(3) 0.0736(19) Uani 0.395(19) 1 d PDU A 2
N11 N -0.0368(8) -0.3160(8) 0.8434(7) 0.080(2) Uani 1 1 d DU . .
C12 C -0.0052(9) -0.2245(9) 0.8643(7) 0.074(2) Uani 1 1 d DU . .
H12 H 0.0014 -0.1700 0.8245 0.089 Uiso 1 1 calc R . .
N13 N 0.0161(8) -0.2173(9) 0.9465(8) 0.077(2) Uani 1 1 d DU . .
C14 C -0.0045(11) -0.3154(11) 0.9807(9) 0.083(3) Uani 1 1 d DU . .
H14 H 0.0030 -0.3352 1.0393 0.100 Uiso 1 1 calc R . .
C15 C -0.0348(11) -0.3720(11) 0.9193(10) 0.088(3) Uani 1 1 d DU . .
H15 H -0.0532 -0.4418 0.9245 0.105 Uiso 1 1 calc R . .
C16 C -0.0614(13) -0.3508(18) 0.7575(11) 0.100(5) Uani 1 1 d DU . .
H16A H -0.0854 -0.4204 0.7591 0.150 Uiso 1 1 calc R . .
H16B H -0.0172 -0.3553 0.7256 0.150 Uiso 1 1 calc R . .
H16C H -0.0984 -0.3003 0.7293 0.150 Uiso 1 1 calc R . .
C17 C 0.0472(9) -0.1276(12) 0.9950(12) 0.089(3) Uani 1 1 d DU . .
H17A H 0.0141 -0.1109 1.0396 0.107 Uiso 1 1 calc R . .
H17B H 0.0467 -0.0658 0.9565 0.107 Uiso 1 1 calc R . .
C18 C 0.1293(10) -0.1459(15) 1.0380(11) 0.083(4) Uani 1 1 d DU . .
H18A H 0.1472 -0.0828 1.0704 0.125 Uiso 1 1 calc R . .
H18B H 0.1627 -0.1601 0.9941 0.125 Uiso 1 1 calc R . .
H18C H 0.1301 -0.2063 1.0769 0.125 Uiso 1 1 calc R . .
N21 N 0.3260(9) -0.7916(9) 1.1419(9) 0.087(2) Uani 1 1 d DU . .
C22 C 0.3319(11) -0.7899(10) 1.2256(9) 0.090(2) Uani 1 1 d DU . .
H22 H 0.3221 -0.8488 1.2599 0.108 Uiso 1 1 calc R . .
N23 N 0.3529(9) -0.6969(9) 1.2561(8) 0.094(2) Uani 1 1 d DU . .
C24 C 0.3658(13) -0.6358(11) 1.1843(11) 0.098(3) Uani 1 1 d DU . .
H24 H 0.3818 -0.5643 1.1850 0.118 Uiso 1 1 calc R . .
C25 C 0.3520(12) -0.6938(11) 1.1185(11) 0.093(3) Uani 1 1 d DU . .
H25 H 0.3585 -0.6733 1.0618 0.112 Uiso 1 1 calc R . .
C26 C 0.3035(15) -0.8809(13) 1.0885(13) 0.103(5) Uani 1 1 d DU . .
H26A H 0.3035 -0.8613 1.0283 0.155 Uiso 1 1 calc R . .
H26B H 0.2521 -0.9034 1.0980 0.155 Uiso 1 1 calc R . .
H26C H 0.3395 -0.9390 1.1027 0.155 Uiso 1 1 calc R . .
C27 C 0.3623(10) -0.6644(15) 1.3441(11) 0.101(3) Uani 1 1 d DU . .
H27A H 0.3448 -0.7219 1.3794 0.121 Uiso 1 1 calc R . .
H27B H 0.3295 -0.6022 1.3503 0.121 Uiso 1 1 calc R . .
C28 C 0.4452(12) -0.636(2) 1.3781(15) 0.108(5) Uani 1 1 d DU . .
H28A H 0.4482 -0.6161 1.4385 0.162 Uiso 1 1 calc R . .
H28B H 0.4624 -0.5774 1.3450 0.162 Uiso 1 1 calc R . .
H28C H 0.4781 -0.6977 1.3726 0.162 Uiso 1 1 calc R . .
N31 N 0.2282(5) -0.4011(12) 1.1051(15) 0.1392(16) Uani 0.499(17) 1 d PDU B 1
C32 C 0.2131(6) -0.4499(14) 1.0317(14) 0.1394(15) Uani 0.499(17) 1 d PDU B 1
H32 H 0.2370 -0.4347 0.9823 0.167 Uiso 0.499(17) 1 calc PR B 1
N33 N 0.1617(7) -0.5209(13) 1.0350(13) 0.1392(15) Uani 0.499(17) 1 d PDU B 1
C34 C 0.1418(12) -0.5166(19) 1.1208(16) 0.1394(16) Uani 0.499(17) 1 d PDU B 1
H34 H 0.1050 -0.5594 1.1438 0.167 Uiso 0.499(17) 1 calc PR B 1
C35 C 0.1818(13) -0.446(2) 1.1596(16) 0.1391(17) Uani 0.499(17) 1 d PDU B 1
H35 H 0.1804 -0.4264 1.2176 0.167 Uiso 0.499(17) 1 calc PR B 1
C36 C 0.2839(12) -0.3174(19) 1.120(3) 0.147(4) Uani 0.499(17) 1 d PDU B 1
H36A H 0.2922 -0.3003 1.1807 0.220 Uiso 0.499(17) 1 calc PR B 1
H36B H 0.2651 -0.2547 1.0871 0.220 Uiso 0.499(17) 1 calc PR B 1
H36C H 0.3322 -0.3404 1.1007 0.220 Uiso 0.499(17) 1 calc PR B 1
C37 C 0.1254(16) -0.595(2) 0.974(2) 0.1397(19) Uani 0.499(17) 1 d PDU B 1
H37A H 0.1539 -0.5986 0.9235 0.168 Uiso 0.499(17) 1 calc PR B 1
H37B H 0.0727 -0.5715 0.9541 0.168 Uiso 0.499(17) 1 calc PR B 1
C38 C 0.124(3) -0.704(2) 1.016(3) 0.141(3) Uani 0.499(17) 1 d PDU B 1
H38A H 0.0970 -0.7542 0.9756 0.211 Uiso 0.499(17) 1 calc PR B 1
H38B H 0.0976 -0.6993 1.0672 0.211 Uiso 0.499(17) 1 calc PR B 1
H38C H 0.1765 -0.7287 1.0324 0.211 Uiso 0.499(17) 1 calc PR B 1
N31' N 0.2433(5) -0.4117(14) 1.0308(16) 0.1392(16) Uani 0.501(17) 1 d PDU B 2
C32' C 0.1963(6) -0.4834(15) 0.9933(15) 0.1394(15) Uani 0.501(17) 1 d PDU B 2
H32' H 0.1900 -0.4977 0.9337 0.167 Uiso 0.501(17) 1 calc PR B 2
N33' N 0.1602(7) -0.5312(14) 1.0478(15) 0.1392(15) Uani 0.501(17) 1 d PDU B 2
C34' C 0.1872(12) -0.485(2) 1.1288(16) 0.1394(16) Uani 0.501(17) 1 d PDU B 2
H34' H 0.1714 -0.5034 1.1823 0.167 Uiso 0.501(17) 1 calc PR B 2
C35' C 0.2352(13) -0.416(2) 1.1168(17) 0.1391(17) Uani 0.501(17) 1 d PDU B 2
H35' H 0.2619 -0.3728 1.1600 0.167 Uiso 0.501(17) 1 calc PR B 2
C36' C 0.2924(13) -0.344(2) 0.988(3) 0.147(4) Uani 0.501(17) 1 d PDU B 2
H36D H 0.3199 -0.2959 1.0298 0.220 Uiso 0.501(17) 1 calc PR B 2
H36E H 0.2615 -0.3030 0.9438 0.220 Uiso 0.501(17) 1 calc PR B 2
H36F H 0.3292 -0.3872 0.9617 0.220 Uiso 0.501(17) 1 calc PR B 2
C37' C 0.1037(12) -0.614(2) 1.044(2) 0.1397(19) Uani 0.501(17) 1 d PDU B 2
H37C H 0.0544 -0.5846 1.0568 0.168 Uiso 0.501(17) 1 calc PR B 2
H37D H 0.1202 -0.6692 1.0862 0.168 Uiso 0.501(17) 1 calc PR B 2
C38' C 0.094(3) -0.661(4) 0.953(3) 0.141(3) Uani 0.501(17) 1 d PDU B 2
H38D H 0.0537 -0.7149 0.9492 0.211 Uiso 0.501(17) 1 calc PR B 2
H38E H 0.1421 -0.6936 0.9420 0.211 Uiso 0.501(17) 1 calc PR B 2
H38F H 0.0798 -0.6053 0.9114 0.211 Uiso 0.501(17) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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 171.2(9) . . ?
O2 U1 N3 87.4(8) . . ?
O1 U1 N3 84.6(7) . . ?
O2 U1 N4 89.2(9) . . ?
O1 U1 N4 85.6(8) . . ?
N3 U1 N4 77.5(6) . . ?
O2 U1 N5' 87.6(13) . . ?
O1 U1 N5' 93.2(13) . . ?
N3 U1 N5' 71.5(14) . . ?
N4 U1 N5' 149.0(13) . . ?
O2 U1 N5 89.5(11) . . ?
O1 U1 N5 89.9(11) . . ?
N3 U1 N5 62.7(10) . . ?
N4 U1 N5 140.3(10) . . ?
N5' U1 N5 9.1(8) . . ?
O2 U1 N2 95.4(11) . . ?
O1 U1 N2 90.4(10) . . ?
N3 U1 N2 154.8(9) . . ?
N4 U1 N2 77.4(8) . . ?
N5' U1 N2 133.5(14) . . ?
N5 U1 N2 142.2(11) . . ?
O2 U1 N2' 91.7(10) . . ?
O1 U1 N2' 93.3(9) . . ?
N3 U1 N2' 148.5(7) . . ?
N4 U1 N2' 71.0(4) . . ?
N5' U1 N2' 139.9(14) . . ?
N5 U1 N2' 148.7(10) . . ?
N2 U1 N2' 7.3(8) . . ?
O2 U1 N1 93.8(10) . . ?
O1 U1 N1 94.8(9) . . ?
N3 U1 N1 142.2(8) . . ?
N4 U1 N1 140.2(8) . . ?
N5' U1 N1 70.7(14) . . ?
N5 U1 N1 79.5(11) . . ?
N2 U1 N1 62.8(9) . . ?
N2' U1 N1 69.3(8) . . ?
O2 U1 N1' 97.6(11) . . ?
O1 U1 N1' 90.8(10) . . ?
N3 U1 N1' 137.1(7) . . ?
N4 U1 N1' 144.7(10) . . ?
N5' U1 N1' 66.2(16) . . ?
N5 U1 N1' 74.7(13) . . ?
N2 U1 N1' 67.5(11) . . ?
N2' U1 N1' 74.2(10) . . ?
N1 U1 N1' 6.2(9) . . ?
N1 C1 S1 172(3) . . ?
C1 N1 U1 143.4(18) . . ?
N1' C1' S1' 167(2) . . ?
C1' N1' U1 177(3) . . ?
N2 C2 S2 172(3) . . ?
C2 N2 U1 141(3) . . ?
N2' C2' S2' 176(4) . . ?
C2' N2' U1 177(2) . . ?
N3 C3 S3 176(2) . . ?
C3 N3 U1 158.7(19) . . ?
N4 C4 S4 176(3) . . ?
C4 N4 U1 172(3) . . ?
N5 C5 S5 177(4) . . ?
C5 N5 U1 174(4) . . ?
N5' C5' S5' 174(5) . . ?
C5' N5' U1 168(4) . . ?
C12 N11 C15 105.7(10) . . ?
C12 N11 C16 125.2(12) . . ?
C15 N11 C16 128.8(12) . . ?
N13 C12 N11 111.9(10) . . ?
C12 N13 C14 105.0(10) . . ?
C12 N13 C17 128.7(11) . . ?
C14 N13 C17 126.1(11) . . ?
C15 C14 N13 108.0(12) . . ?
C14 C15 N11 109.4(12) . . ?
N13 C17 C18 113.0(12) . . ?
C22 N21 C25 105.3(11) . . ?
C22 N21 C26 125.8(12) . . ?
C25 N21 C26 128.7(13) . . ?
N23 C22 N21 111.6(11) . . ?
C22 N23 C24 105.4(11) . . ?
C22 N23 C27 127.4(12) . . ?
C24 N23 C27 127.2(12) . . ?
C25 C24 N23 107.7(12) . . ?
C24 C25 N21 109.7(13) . . ?
N23 C27 C28 113.2(14) . . ?
C32 N31 C35 106.3(15) . . ?
C32 N31 C36 123(2) . . ?
C35 N31 C36 131(2) . . ?
N33 C32 N31 111.4(16) . . ?
C32 N33 C37 134(2) . . ?
C32 N33 C34 105.5(15) . . ?
C37 N33 C34 120.9(19) . . ?
C35 C34 N33 107.3(18) . . ?
C34 C35 N31 109.6(19) . . ?
N33 C37 C38 109(2) . . ?
C32' N31' C35' 106.2(16) . . ?
C32' N31' C36' 125(2) . . ?
C35' N31' C36' 128(2) . . ?
N33' C32' N31' 111.2(17) . . ?
C32' N33' C34' 105.3(15) . . ?
C32' N33' C37' 135.3(19) . . ?
C34' N33' C37' 119.4(19) . . ?
C35' C34' N33' 108.1(19) . . ?
C34' C35' N31' 109(2) . . ?
N33' C37' C38' 109(2) . . ?
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 1.765(9) . ?
U1 O1 1.766(8) . ?
U1 N3 2.398(11) . ?
U1 N4 2.429(9) . ?
U1 N5' 2.429(8) . ?
U1 N5 2.434(6) . ?
U1 N2 2.494(12) . ?
U1 N2' 2.503(9) . ?
U1 N1 2.513(10) . ?
U1 N1' 2.520(9) . ?
S1 C1 1.621(5) . ?
C1 N1 1.150(5) . ?
S1' C1' 1.625(5) . ?
C1' N1' 1.154(5) . ?
S2 C2 1.620(5) . ?
C2 N2 1.149(5) . ?
S2' C2' 1.623(4) . ?
C2' N2' 1.152(4) . ?
S3 C3 1.62(2) . ?
C3 N3 1.15(3) . ?
S4 C4 1.625(16) . ?
C4 N4 1.15(2) . ?
S5 C5 1.623(4) . ?
C5 N5 1.153(4) . ?
S5' C5' 1.621(5) . ?
C5' N5' 1.151(5) . ?
N11 C12 1.310(14) . ?
N11 C15 1.387(15) . ?
N11 C16 1.439(16) . ?
C12 N13 1.306(13) . ?
N13 C14 1.421(15) . ?
N13 C17 1.440(15) . ?
C14 C15 1.268(18) . ?
C17 C18 1.539(19) . ?
N21 C22 1.310(15) . ?
N21 C25 1.388(15) . ?
N21 C26 1.437(17) . ?
C22 N23 1.309(14) . ?
N23 C24 1.413(16) . ?
N23 C27 1.436(16) . ?
C24 C25 1.269(19) . ?
C27 C28 1.54(2) . ?
N31 C32 1.311(19) . ?
N31 C35 1.38(2) . ?
N31 C36 1.44(2) . ?
C32 N33 1.282(17) . ?
N33 C37 1.44(2) . ?
N33 C34 1.44(2) . ?
C34 C35 1.25(2) . ?
C37 C38 1.54(2) . ?
N31' C32' 1.320(18) . ?
N31' C35' 1.38(2) . ?
N31' C36' 1.44(2) . ?
C32' N33' 1.282(18) . ?
N33' C34' 1.43(2) . ?
N33' C37' 1.44(2) . ?
C34' C35' 1.25(2) . ?
C37' C38' 1.53(2) . ?
