# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Aoyagi, Noboru'
_publ_contact_author_email       'aoyagi.noboru@jaea.go.jp  '
loop_
_publ_author_name
N.Aoyagi
K.Shimojo
N.Brooks
R.Nagaishi
H.Naganawa
K.Vanhecke
'L.Van Meervelt'
K.Binnemans
T.Kimura

data_kb10
_database_code_depnum_ccdc_archive 'CCDC 812024'
#TrackingRef '- UO2(SCN)5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

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'

_cell_length_a                   17.6459(12)
_cell_length_b                   12.6743(9)
_cell_length_c                   15.7555(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.081(4)
_cell_angle_gamma                90.00
_cell_volume                     3496.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5650
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      71.1

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    16.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'crossed G"\obel mirrors'
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13956
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.31
_diffrn_reflns_theta_max         71.08
_reflns_number_total             5800
_reflns_number_gt                5000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.518(19)
_refine_ls_number_reflns         5800
_refine_ls_number_parameters     435
_refine_ls_number_restraints     776
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.05730(19) 0.05731(18) 0.0547(2) -0.0012(5) 0.01005(13) -0.0002(4)
O1 0.075(3) 0.067(4) 0.074(3) 0.018(3) 0.030(3) 0.007(2)
O2 0.092(4) 0.099(4) 0.060(2) -0.002(2) 0.024(2) -0.010(3)
S1 0.077(3) 0.070(4) 0.109(5) -0.031(3) -0.002(4) -0.011(3)
C1 0.068(3) 0.054(4) 0.094(4) -0.019(3) -0.002(3) -0.002(3)
N1 0.069(2) 0.053(3) 0.093(4) -0.019(3) -0.005(2) 0.003(3)
S1' 0.077(3) 0.070(4) 0.109(5) -0.031(3) -0.002(4) -0.011(3)
C1' 0.068(3) 0.054(4) 0.094(4) -0.019(3) -0.002(3) -0.002(3)
N1' 0.069(2) 0.053(3) 0.093(4) -0.019(3) -0.005(2) 0.003(3)
S2 0.096(4) 0.061(3) 0.140(6) -0.012(3) -0.011(4) 0.021(2)
C2 0.067(4) 0.052(3) 0.088(5) -0.015(3) -0.009(4) 0.002(3)
N2 0.068(3) 0.0530(17) 0.081(4) -0.016(3) -0.012(3) 0.002(2)
S2' 0.096(4) 0.061(3) 0.140(6) -0.012(3) -0.011(4) 0.021(2)
C2' 0.067(4) 0.052(3) 0.088(5) -0.015(3) -0.009(4) 0.002(3)
N2' 0.068(3) 0.0530(17) 0.081(4) -0.016(3) -0.012(3) 0.002(2)
S3 0.174(8) 0.123(6) 0.118(6) 0.035(5) -0.024(6) 0.061(6)
C3 0.090(6) 0.067(6) 0.089(7) 0.005(6) -0.015(5) 0.010(5)
N3 0.079(3) 0.063(3) 0.093(6) 0.013(5) -0.014(3) -0.002(3)
S4 0.156(7) 0.052(3) 0.210(10) 0.009(4) -0.033(7) -0.025(3)
C4 0.088(7) 0.051(4) 0.119(9) 0.009(6) -0.013(7) -0.006(4)
N4 0.078(5) 0.060(2) 0.098(7) 0.011(4) -0.026(4) -0.008(3)
S5 0.112(4) 0.0552(14) 0.192(9) 0.010(4) -0.001(6) -0.014(3)
C5 0.073(5) 0.0567(12) 0.108(5) 0.015(4) 0.005(4) -0.009(3)
N5 0.068(4) 0.0564(10) 0.095(5) 0.016(3) 0.008(4) -0.008(2)
S5' 0.112(4) 0.0552(14) 0.192(9) 0.010(4) -0.001(6) -0.014(3)
C5' 0.073(5) 0.0567(12) 0.108(5) 0.015(4) 0.005(4) -0.009(3)
N5' 0.068(4) 0.0564(10) 0.095(5) 0.016(3) 0.008(4) -0.008(2)
N11 0.077(5) 0.062(4) 0.098(3) -0.008(3) -0.003(5) 0.004(4)
C12 0.077(6) 0.059(4) 0.086(3) -0.006(3) 0.006(5) 0.006(4)
N13 0.080(5) 0.067(3) 0.084(4) -0.005(3) 0.012(4) -0.005(4)
C14 0.083(6) 0.072(4) 0.094(3) 0.004(3) 0.010(6) -0.006(5)
C15 0.081(6) 0.068(4) 0.111(4) 0.003(3) -0.002(6) -0.009(5)
C16 0.088(11) 0.093(9) 0.109(4) -0.019(6) -0.026(10) 0.005(9)
C17 0.097(6) 0.082(5) 0.090(6) -0.017(5) 0.017(6) -0.016(6)
C18 0.108(7) 0.090(9) 0.052(8) -0.001(7) 0.009(6) -0.022(7)
N21 0.096(6) 0.056(3) 0.121(3) 0.018(3) 0.065(5) 0.008(4)
C22 0.100(6) 0.061(3) 0.121(3) 0.013(3) 0.066(5) 0.009(5)
N23 0.102(5) 0.062(4) 0.132(3) 0.008(3) 0.064(4) 0.014(4)
C24 0.106(7) 0.059(4) 0.140(4) 0.015(3) 0.057(6) 0.007(5)
C25 0.102(7) 0.057(4) 0.131(3) 0.023(3) 0.059(6) 0.007(5)
C26 0.119(13) 0.071(6) 0.123(7) 0.020(6) 0.025(11) -0.007(8)
C27 0.106(5) 0.073(6) 0.136(3) 0.001(4) 0.059(6) 0.004(6)
C28 0.105(8) 0.087(11) 0.145(10) -0.005(10) 0.066(7) -0.005(10)
N31 0.084(3) 0.171(3) 0.167(2) -0.090(2) 0.034(3) 0.015(3)
C32 0.084(3) 0.173(3) 0.166(2) -0.089(2) 0.032(3) 0.014(3)
N33 0.083(3) 0.174(3) 0.165(2) -0.088(2) 0.030(3) 0.014(2)
C34 0.084(3) 0.172(3) 0.166(2) -0.088(3) 0.031(3) 0.014(3)
C35 0.084(3) 0.171(4) 0.167(2) -0.090(3) 0.033(3) 0.015(3)
C36 0.102(7) 0.175(8) 0.169(5) -0.090(6) 0.036(7) 0.004(5)
C37 0.083(4) 0.174(3) 0.165(3) -0.087(3) 0.030(4) 0.014(3)
C38 0.086(8) 0.176(4) 0.164(4) -0.087(4) 0.032(6) 0.008(7)
N31' 0.084(3) 0.171(3) 0.167(2) -0.090(2) 0.034(3) 0.015(3)
C32' 0.084(3) 0.173(3) 0.166(2) -0.089(2) 0.032(3) 0.014(3)
N33' 0.083(3) 0.174(3) 0.165(2) -0.088(2) 0.030(3) 0.014(2)
C34' 0.084(3) 0.172(3) 0.166(2) -0.088(3) 0.031(3) 0.014(3)
C35' 0.084(3) 0.171(4) 0.167(2) -0.090(3) 0.033(3) 0.015(3)
C36' 0.102(7) 0.175(8) 0.169(5) -0.090(6) 0.036(7) 0.004(5)
C37' 0.083(4) 0.174(3) 0.165(3) -0.087(3) 0.030(4) 0.014(3)
C38' 0.086(8) 0.176(4) 0.164(4) -0.087(4) 0.032(6) 0.008(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        66.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.179