#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320779.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_4320779
loop_
_publ_author_name
'Leonor Maria'
'Ângela Domingos'
'Isabel Santos'
_publ_section_title
;
 Unique Uranium(III) Cations Anchored by Polydentate Sulfur-Based Ligands:
 Synthesis and Structure of [U{H(R)B(timMe)2}2(THF)3][BPh4] (R = H, Ph)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6863
_journal_page_last               6864
_journal_paper_doi               10.1021/ic0106827
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[U{(u-H)PhB(MeC3H2N2S)2}2(THF)3][BPh4]'
_chemical_formula_sum            'C64 H76 B3 N8 O3 S4 U'
_chemical_formula_weight         1404.03
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.09(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.792(2)
_cell_length_b                   18.071(3)
_cell_length_c                   22.989(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      7.6
_cell_volume                     6459.1(18)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    ORTEP(Johnson,1976)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscan
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14432
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        33.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   'empirical via\y-scan North et al(1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.634
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         11532
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.461
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+53.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1938
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          7241
_reflns_number_total             14068
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0106827_1.cif
_cod_data_source_block           uphtim
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+53.0759P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+53.0759P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6459.0(18)
_cod_database_code               4320779
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
U1 U 0.29562(3) 0.18169(2) 0.02746(2) 0.03356(10) Uani 1 d . .
S1 S 0.3148(2) 0.2025(2) 0.15472(12) 0.0461(8) Uani 1 d . .
S2 S 0.1157(2) 0.1420(2) 0.02758(15) 0.0525(8) Uani 1 d . .
S3 S 0.4104(2) 0.1320(2) -0.05242(13) 0.0488(8) Uani 1 d . .
S4 S 0.2202(2) 0.2766(2) -0.07141(13) 0.0489(8) Uani 1 d . .
O1 O 0.2819(5) 0.0459(4) 0.0529(3) 0.047(2) Uani 1 d . .
O2 O 0.3813(5) 0.3006(4) 0.0363(3) 0.055(2) Uani 1 d . .
O3 O 0.4480(5) 0.1420(4) 0.0833(3) 0.052(2) Uani 1 d . .
N11 N 0.1550(5) 0.2721(5) 0.1404(4) 0.042(2) Uani 1 d . .
N12 N 0.1871(7) 0.2032(5) 0.2190(4) 0.054(3) Uani 1 d . .
N21 N 0.0699(5) 0.2857(5) 0.0399(4) 0.042(2) Uani 1 d . .
N22 N -0.0322(6) 0.2171(7) -0.0064(4) 0.059(3) Uani 1 d . .
N31 N 0.2754(5) 0.1270(5) -0.1465(3) 0.037(2) Uani 1 d . .
N32 N 0.3964(6) 0.1629(6) -0.1681(4) 0.057(3) Uani 1 d . .
N41 N 0.1281(6) 0.1600(5) -0.1286(4) 0.043(2) Uani 1 d . .
N42 N 0.0584(6) 0.2661(5) -0.1346(4) 0.044(2) Uani 1 d . .
C11 C 0.2159(8) 0.2273(6) 0.1708(5) 0.044(3) Uani 1 d . .
C12 C 0.0884(7) 0.2743(7) 0.1710(5) 0.051(3) Uani 1 d . .
H12 H 0.0376(7) 0.3007(7) 0.1599(5) 0.061 Uiso 1 calc R .
C13 C 0.1075(9) 0.2325(7) 0.2193(6) 0.066(4) Uani 1 d . .
H13 H 0.0732(9) 0.2248(7) 0.2477(6) 0.079 Uiso 1 calc R .
C14 C 0.2350(9) 0.1581(7) 0.2658(5) 0.074(5) Uani 1 d . .
H14A H 0.2000(9) 0.1484(7) 0.2952(5) 0.110 Uiso 1 calc R .
H14B H 0.2861(9) 0.1839(7) 0.2837(5) 0.110 Uiso 1 calc R .
H14C H 0.2505(9) 0.1121(7) 0.2496(5) 0.110 Uiso 1 calc R .
C15 C 0.1657(7) 0.3979(7) 0.0842(5) 0.048(3) Uani 1 d . .
C16 C 0.1659(7) 0.4398(7) 0.0327(5) 0.052(3) Uani 1 d . .
H16 H 0.1573(7) 0.4155(7) -0.0035(5) 0.062 Uiso 1 calc R .
C17 C 0.1782(9) 0.5148(8) 0.0334(6) 0.071(4) Uani 1 d . .
H17 H 0.1780(9) 0.5409(8) -0.0015(6) 0.085 Uiso 1 calc R .
C18 C 0.1904(10) 0.5134(9) 0.1374(7) 0.084(5) Uani 1 d . .
H18 H 0.1979(10) 0.5387(9) 0.1732(7) 0.100 Uiso 1 calc R .
C19 C 0.1909(10) 0.5509(8) 0.0872(7) 0.080(5) Uani 1 d . .
H19 H 0.1999(10) 0.6018(8) 0.0886(7) 0.096 Uiso 1 calc R .
C20 C 0.1788(8) 0.4367(8) 0.1365(6) 0.067(4) Uani 1 d . .
H20 H 0.1800(8) 0.4114(8) 0.1719(6) 0.080 Uiso 1 calc R .
C21 C 0.0520(6) 0.2162(7) 0.0210(5) 0.051(3) Uani 1 d . .
C22 C -0.0028(8) 0.3290(8) 0.0266(5) 0.066(4) Uani 1 d . .
H22 H -0.0072(8) 0.3787(8) 0.0360(5) 0.079 Uiso 1 calc R .
C23 C -0.0653(8) 0.2868(9) -0.0021(6) 0.071(4) Uani 1 d . .
H23 H -0.1214(8) 0.3017(9) -0.0167(6) 0.086 Uiso 1 calc R .
C24 C -0.0786(8) 0.1535(8) -0.0346(6) 0.077(5) Uani 1 d . .
H24A H -0.1366(8) 0.1676(8) -0.0507(6) 0.115 Uiso 1 calc R .
H24B H -0.0793(8) 0.1149(8) -0.0060(6) 0.115 Uiso 1 calc R .
H24C H -0.0506(8) 0.1359(8) -0.0658(6) 0.115 Uiso 1 calc R .
C31 C 0.3582(7) 0.1405(6) -0.1245(4) 0.039(3) Uani 1 d . .
C32 C 0.3385(9) 0.1613(8) -0.2202(5) 0.069(5) Uani 1 d . .
H32 H 0.3494(9) 0.1727(8) -0.2576(5) 0.083 Uiso 1 calc R .
C33 C 0.2634(8) 0.1400(7) -0.2063(5) 0.056(4) Uani 1 d . .
H33 H 0.2118(8) 0.1349(7) -0.2326(5) 0.067 Uiso 1 calc R .
C34 C 0.4842(8) 0.1870(10) -0.1646(6) 0.094(5) Uani 1 d . .
H34A H 0.4941(8) 0.2000(10) -0.2034(6) 0.142 Uiso 1 calc R .
H34B H 0.5225(8) 0.1477(10) -0.1491(6) 0.142 Uiso 1 calc R .
H34C H 0.4946(8) 0.2293(10) -0.1391(6) 0.142 Uiso 1 calc R .
C35 C 0.1695(7) 0.0191(6) -0.1300(5) 0.044(3) Uani 1 d . .
C36 C 0.2040(8) -0.0275(6) -0.1682(5) 0.055(3) Uani 1 d . .
H36 H 0.2484(8) -0.0099(6) -0.1862(5) 0.066 Uiso 1 calc R .
C37 C 0.1748(9) -0.0982(7) -0.1802(7) 0.073(4) Uani 1 d . .
H37 H 0.1996(9) -0.1274(7) -0.2060(7) 0.088 Uiso 1 calc R .
C38 C 0.1106(10) -0.1261(8) -0.1550(8) 0.084(5) Uani 1 d . .
H38 H 0.0921(10) -0.1745(8) -0.1629(8) 0.101 Uiso 1 calc R .
C39 C 0.0730(9) -0.0832(8) -0.1181(6) 0.070(4) Uani 1 d . .
H39 H 0.0273(9) -0.1018(8) -0.1020(6) 0.084 Uiso 1 calc R .
C40 C 0.1026(8) -0.0116(7) -0.1043(5) 0.058(4) Uani 1 d . .
H40 H 0.0778(8) 0.0165(7) -0.0778(5) 0.070 Uiso 1 calc R .
C41 C 0.1335(7) 0.2333(6) -0.1123(5) 0.039(3) Uani 1 d . .
C42 C 0.0485(7) 0.1489(7) -0.1624(5) 0.052(3) Uani 1 d . .
H42 H 0.0272(7) 0.1046(7) -0.1798(5) 0.062 Uiso 1 calc R .
C43 C 0.0081(8) 0.2126(7) -0.1655(5) 0.053(3) Uani 1 d . .
H43 H -0.0474(8) 0.2204(7) -0.1860(5) 0.064 Uiso 1 calc R .
C44 C 0.0388(8) 0.3433(7) -0.1278(6) 0.069(4) Uani 1 d . .
H44A H -0.0188(8) 0.3532(7) -0.1477(6) 0.103 Uiso 1 calc R .
H44B H 0.0785(8) 0.3732(7) -0.1447(6) 0.103 Uiso 1 calc R .
H44C H 0.0435(8) 0.3548(7) -0.0866(6) 0.103 Uiso 1 calc R .
B1 B 0.1562(7) 0.3099(8) 0.0797(5) 0.039(3) Uani 1 d D .
H1 H 0.2059(8) 0.2892(8) 0.0624(5) 0.047 Uiso 1 calc RD .
B2 B 0.2015(8) 0.1014(7) -0.1131(5) 0.041(3) Uani 1 d D .
H2 H 0.2239(8) 0.1035(7) -0.0692(6) 0.049 Uiso 1 calc RD .
C111 C 0.2479(9) 0.0125(7) 0.1017(6) 0.070(4) Uani 1 d . .
H11A H 0.1862(9) 0.0059(7) 0.0910(6) 0.084 Uiso 1 calc R .
H11B H 0.2595(9) 0.0441(7) 0.1363(6) 0.084 Uiso 1 calc R .
C112 C 0.2910(11) -0.0602(8) 0.1144(6) 0.088(5) Uani 1 d . .
H11C H 0.2510(11) -0.0972(8) 0.1238(6) 0.105 Uiso 1 calc R .
H11D H 0.3390(11) -0.0565(8) 0.1470(6) 0.105 Uiso 1 calc R .
C113 C 0.3215(10) -0.0789(8) 0.0580(6) 0.084(5) Uani 1 d . .
H11E H 0.3828(10) -0.0890(8) 0.0655(6) 0.101 Uiso 1 calc R .
H11F H 0.2916(10) -0.1221(8) 0.0397(6) 0.101 Uiso 1 calc R .
C114 C 0.3029(7) -0.0151(5) 0.0201(4) 0.096(6) Uani 1 d . .
H11G H 0.3526(7) -0.0033(5) 0.0024(4) 0.116 Uiso 1 calc R .
H11H H 0.2552(7) -0.0262(5) -0.0114(4) 0.116 Uiso 1 calc R .
C221 C 0.4000(7) 0.3509(5) 0.0858(4) 0.068(4) Uani 1 d R .
H22A H 0.4504(7) 0.3343(5) 0.1130(4) 0.082 Uiso 1 calc R .
H22B H 0.3519(7) 0.3528(5) 0.1069(4) 0.082 Uiso 1 calc R .
C222 C 0.4156(10) 0.4252(7) 0.0624(7) 0.082(5) Uani 1 d . .
H22C H 0.4717(10) 0.4438(7) 0.0804(7) 0.098 Uiso 1 calc R .
H22D H 0.3720(10) 0.4601(7) 0.0698(7) 0.098 Uiso 1 calc R .
C223 C 0.4109(10) 0.4133(7) -0.0030(7) 0.086(5) Uani 1 d . .
H22E H 0.3559(10) 0.4298(7) -0.0248(7) 0.103 Uiso 1 calc R .
H22F H 0.4565(10) 0.4400(7) -0.0172(7) 0.103 Uiso 1 calc R .
C224 C 0.4213(9) 0.3317(8) -0.0097(6) 0.080(5) Uani 1 d . .
H22G H 0.3928(9) 0.3150(8) -0.0483(6) 0.095 Uiso 1 calc R .
H22H H 0.4816(9) 0.3182(8) -0.0044(6) 0.095 Uiso 1 calc R .
C331 C 0.5289(7) 0.1743(8) 0.0765(6) 0.067(4) Uani 1 d . .
H33A H 0.5412(7) 0.2175(8) 0.1016(6) 0.080 Uiso 1 calc R .
H33B H 0.5282(7) 0.1887(8) 0.0358(6) 0.080 Uiso 1 calc R .
C332 C 0.5941(10) 0.1152(9) 0.0947(7) 0.100(6) Uani 1 d . .
H33C H 0.6071(10) 0.0897(9) 0.0602(7) 0.120 Uiso 1 calc R .
H33D H 0.6468(10) 0.1365(9) 0.1161(7) 0.120 Uiso 1 calc R .
C333 C 0.5571(9) 0.0638(8) 0.1324(7) 0.082(5) Uani 1 d . .
H33E H 0.5879(9) 0.0663(8) 0.1728(7) 0.098 Uiso 1 calc R .
H33F H 0.5595(9) 0.0134(8) 0.1182(7) 0.098 Uiso 1 calc R .
C334 C 0.4675(9) 0.0880(10) 0.1290(8) 0.119(7) Uani 1 d . .
H33G H 0.4291(9) 0.0460(10) 0.1205(8) 0.143 Uiso 1 calc R .
H33H H 0.4597(9) 0.1091(10) 0.1665(8) 0.143 Uiso 1 calc R .
B3 B 0.2848(9) 0.8851(8) 0.3190(6) 0.044(3) Uani 1 d . .
C300 C 0.2978(6) 0.8513(6) 0.3858(5) 0.040(3) Uani 1 d . .
C301 C 0.3385(7) 0.8867(7) 0.4361(6) 0.056(3) Uani 1 d . .
H301 H 0.3641(7) 0.9323(7) 0.4321(6) 0.067 Uiso 1 calc R .
C302 C 0.3429(8) 0.8577(8) 0.4923(5) 0.057(4) Uani 1 d . .
H302 H 0.3710(8) 0.8843(8) 0.5246(5) 0.068 Uiso 1 calc R .
C303 C 0.3068(9) 0.7902(8) 0.5013(6) 0.064(4) Uani 1 d . .
H303 H 0.3096(9) 0.7704(8) 0.5389(6) 0.076 Uiso 1 calc R .
C304 C 0.2661(8) 0.7537(7) 0.4516(6) 0.061(4) Uani 1 d . .
H304 H 0.2412(8) 0.7078(7) 0.4555(6) 0.073 Uiso 1 calc R .
C305 C 0.2617(7) 0.7842(6) 0.3960(6) 0.051(3) Uani 1 d . .
H305 H 0.2328(7) 0.7580(6) 0.3637(6) 0.062 Uiso 1 calc R .
C306 C 0.1899(7) 0.9260(6) 0.3038(6) 0.049(3) Uani 1 d . .
C307 C 0.1271(8) 0.9219(7) 0.3393(6) 0.062(4) Uani 1 d . .
H307 H 0.1375(8) 0.8948(7) 0.3742(6) 0.074 Uiso 1 calc R .
C308 C 0.0466(8) 0.9591(8) 0.3222(7) 0.076(4) Uani 1 d . .
H308 H 0.0051(8) 0.9566(8) 0.3462(7) 0.091 Uiso 1 calc R .
C309 C 0.0306(11) 0.9979(9) 0.2712(8) 0.088(5) Uani 1 d . .
H309 H -0.0224(11) 1.0211(9) 0.2604(8) 0.106 Uiso 1 calc R .
C310 C 0.0903(11) 1.0041(8) 0.2350(7) 0.086(5) Uani 1 d . .
H310 H 0.0788(11) 1.0309(8) 0.2000(7) 0.103 Uiso 1 calc R .
C311 C 0.1684(9) 0.9689(7) 0.2523(6) 0.065(4) Uani 1 d . .
H311 H 0.2097(9) 0.9739(7) 0.2283(6) 0.078 Uiso 1 calc R .
C312 C 0.2899(6) 0.8180(7) 0.2722(4) 0.041(2) Uani 1 d . .
C313 C 0.3600(8) 0.7704(7) 0.2803(5) 0.053(3) Uani 1 d . .
H313 H 0.4025(8) 0.7781(7) 0.3133(5) 0.064 Uiso 1 calc R .
C314 C 0.3716(9) 0.7135(7) 0.2438(6) 0.067(4) Uani 1 d . .
H314 H 0.4205(9) 0.6840(7) 0.2518(6) 0.080 Uiso 1 calc R .
C315 C 0.3091(9) 0.7003(7) 0.1943(6) 0.069(4) Uani 1 d . .
H315 H 0.3149(9) 0.6616(7) 0.1686(6) 0.082 Uiso 1 calc R .
C316 C 0.2388(8) 0.7459(7) 0.1845(6) 0.069(4) Uani 1 d . .
H316 H 0.1961(8) 0.7380(7) 0.1517(6) 0.083 Uiso 1 calc R .
C317 C 0.2304(7) 0.8038(7) 0.2227(5) 0.055(3) Uani 1 d . .
H317 H 0.1823(7) 0.8342(7) 0.2143(5) 0.066 Uiso 1 calc R .
C318 C 0.3582(8) 0.9478(7) 0.3139(5) 0.053(3) Uani 1 d . .
C319 C 0.3565(9) 1.0186(7) 0.3400(6) 0.063(4) Uani 1 d . .
H319 H 0.3102(9) 1.0303(7) 0.3583(6) 0.075 Uiso 1 calc R .
C320 C 0.4190(11) 1.0706(9) 0.3397(7) 0.099(7) Uani 1 d . .
H320 H 0.4143(11) 1.1152(9) 0.3590(7) 0.119 Uiso 1 calc R .
C321 C 0.4863(13) 1.0604(12) 0.3132(9) 0.128(10) Uani 1 d . .
H321 H 0.5276(13) 1.0969(12) 0.3129(9) 0.153 Uiso 1 calc R .
C322 C 0.4919(10) 0.9930(11) 0.2862(7) 0.105(7) Uani 1 d . .
H322 H 0.5386(10) 0.9833(11) 0.2678(7) 0.127 Uiso 1 calc R .
C323 C 0.4286(9) 0.9387(9) 0.2860(6) 0.079(5) Uani 1 d . .
H323 H 0.4340(9) 0.8945(9) 0.2663(6) 0.095 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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
O2 U1 O1 150.3(2) . . ?
O2 U1 O3 76.1(2) . . ?
O1 U1 O3 74.4(2) . . ?
O2 U1 S1 81.3(2) . . ?
O1 U1 S1 83.8(2) . . ?
O3 U1 S1 67.6(2) . . ?
O2 U1 S4 72.8(2) . . ?
O1 U1 S4 134.8(2) . . ?
O3 U1 S4 138.9(2) . . ?
S1 U1 S4 131.33(8) . . ?
O2 U1 S2 135.5(2) . . ?
O1 U1 S2 69.0(2) . . ?
O3 U1 S2 137.7(2) . . ?
S1 U1 S2 87.77(9) . . ?
S4 U1 S2 83.20(9) . . ?
O2 U1 S3 86.0(2) . . ?
O1 U1 S3 86.3(2) . . ?
O3 U1 S3 66.9(2) . . ?
S1 U1 S3 134.47(8) . . ?
S4 U1 S3 84.57(9) . . ?
S2 U1 S3 129.04(9) . . ?
O2 U1 B1 76.9(3) . . ?
O1 U1 B1 118.0(3) . . ?
O3 U1 B1 125.7(2) . . ?
S1 U1 B1 62.4(2) . . ?
S4 U1 B1 71.8(2) . . ?
S2 U1 B1 60.0(2) . . ?
S3 U1 B1 154.0(2) . . ?
O2 U1 B2 122.9(3) . . ?
O1 U1 B2 77.3(3) . . ?
O3 U1 B2 121.7(3) . . ?
S1 U1 B2 154.7(2) . . ?
S4 U1 B2 59.6(2) . . ?
S2 U1 B2 69.9(2) . . ?
S3 U1 B2 61.3(2) . . ?
B1 U1 B2 112.5(3) . . ?
C11 S1 U1 108.0(4) . . ?
C21 S2 U1 111.9(4) . . ?
C31 S3 U1 109.3(3) . . ?
C41 S4 U1 109.7(4) . . ?
C114 O1 C111 104.0(8) . . ?
C114 O1 U1 126.5(6) . . ?
C111 O1 U1 129.4(7) . . ?
C224 O2 C221 106.1(8) . . ?
C224 O2 U1 124.8(7) . . ?
C221 O2 U1 129.1(6) . . ?
C334 O3 C331 105.9(9) . . ?
C334 O3 U1 127.5(7) . . ?
C331 O3 U1 126.4(7) . . ?
C11 N11 C12 107.0(9) . . ?
C11 N11 B1 127.3(8) . . ?
C12 N11 B1 125.5(10) . . ?
C11 N12 C13 108.9(10) . . ?
C11 N12 C14 125.9(11) . . ?
C13 N12 C14 125.1(10) . . ?
C21 N21 C22 109.8(10) . . ?
C21 N21 B1 124.3(9) . . ?
C22 N21 B1 125.2(11) . . ?
C21 N22 C23 109.2(11) . . ?
C21 N22 C24 124.7(12) . . ?
C23 N22 C24 126.1(11) . . ?
C31 N31 C33 107.6(9) . . ?
C31 N31 B2 128.9(9) . . ?
C33 N31 B2 123.6(9) . . ?
C31 N32 C32 109.5(10) . . ?
C31 N32 C34 127.8(11) . . ?
C32 N32 C34 122.7(10) . . ?
C42 N41 C41 107.6(10) . . ?
C42 N41 B2 126.8(10) . . ?
C41 N41 B2 125.6(10) . . ?
C41 N42 C43 106.2(10) . . ?
C41 N42 C44 125.3(11) . . ?
C43 N42 C44 128.4(11) . . ?
N12 C11 N11 107.9(10) . . ?
N12 C11 S1 122.9(10) . . ?
N11 C11 S1 129.2(8) . . ?
C13 C12 N11 109.3(11) . . ?
C12 C13 N12 106.9(10) . . ?
C20 C15 C16 116.1(12) . . ?
C20 C15 B1 124.1(11) . . ?
C16 C15 B1 119.7(11) . . ?
C17 C16 C15 123.0(12) . . ?
C16 C17 C19 118.5(12) . . ?
C19 C18 C20 120.6(14) . . ?
C18 C19 C17 120.7(14) . . ?
C15 C20 C18 121.2(13) . . ?
N21 C21 N22 105.7(11) . . ?
N21 C21 S2 129.3(8) . . ?
N22 C21 S2 125.0(11) . . ?
C23 C22 N21 107.5(13) . . ?
C22 C23 N22 107.6(12) . . ?
N32 C31 N31 108.3(10) . . ?
N32 C31 S3 123.6(9) . . ?
N31 C31 S3 128.1(8) . . ?
C33 C32 N32 106.3(10) . . ?
C32 C33 N31 108.3(10) . . ?
C36 C35 C40 115.5(11) . . ?
C36 C35 B2 125.0(11) . . ?
C40 C35 B2 119.5(11) . . ?
C37 C36 C35 122.3(13) . . ?
C38 C37 C36 120.9(15) . . ?
C37 C38 C39 119.8(15) . . ?
C38 C39 C40 120.4(14) . . ?
C39 C40 C35 120.9(13) . . ?
N42 C41 N41 108.3(10) . . ?
N42 C41 S4 125.1(9) . . ?
N41 C41 S4 126.6(9) . . ?
C43 C42 N41 106.9(11) . . ?
C42 C43 N42 111.0(11) . . ?
N11 B1 N21 104.8(9) . . ?
N11 B1 C15 113.2(9) . . ?
N21 B1 C15 112.2(10) . . ?
N11 B1 U1 97.1(7) . . ?
N21 B1 U1 98.6(6) . . ?
C15 B1 U1 127.9(7) . . ?
N41 B2 N31 105.9(9) . . ?
N41 B2 C35 112.6(9) . . ?
N31 B2 C35 112.7(9) . . ?
N41 B2 U1 96.0(6) . . ?
N31 B2 U1 95.4(6) . . ?
C35 B2 U1 130.8(7) . . ?
O1 C111 C112 107.4(10) . . ?
C111 C112 C113 103.7(11) . . ?
C114 C113 C112 106.3(11) . . ?
O1 C114 C113 110.1(9) . . ?
O2 C221 C222 107.9(9) . . ?
C221 C222 C223 104.5(11) . . ?
C224 C223 C222 104.9(12) . . ?
O2 C224 C223 103.9(11) . . ?
O3 C331 C332 105.3(11) . . ?
C333 C332 C331 107.1(12) . . ?
C332 C333 C334 105.0(12) . . ?
O3 C334 C333 109.0(12) . . ?
C300 B3 C312 109.2(9) . . ?
C300 B3 C318 110.6(10) . . ?
C312 B3 C318 110.4(9) . . ?
C300 B3 C306 109.1(9) . . ?
C312 B3 C306 109.9(10) . . ?
C318 B3 C306 107.5(10) . . ?
C305 C300 C301 114.4(12) . . ?
C305 C300 B3 120.1(11) . . ?
C301 C300 B3 125.3(11) . . ?
C300 C301 C302 123.1(12) . . ?
C303 C302 C301 121.4(13) . . ?
C302 C303 C304 116.4(12) . . ?
C303 C304 C305 121.1(12) . . ?
C300 C305 C304 123.6(12) . . ?
C307 C306 C311 115.6(12) . . ?
C307 C306 B3 124.3(11) . . ?
C311 C306 B3 120.1(11) . . ?
C306 C307 C308 120.2(13) . . ?
C309 C308 C307 120.3(14) . . ?
C308 C309 C310 121.7(16) . . ?
C309 C310 C311 117.6(15) . . ?
C310 C311 C306 124.6(14) . . ?
C317 C312 C313 114.3(11) . . ?
C317 C312 B3 125.6(10) . . ?
C313 C312 B3 120.1(10) . . ?
C314 C313 C312 125.2(12) . . ?
C313 C314 C315 118.8(12) . . ?
C316 C315 C314 118.1(12) . . ?
C315 C316 C317 121.0(12) . . ?
C312 C317 C316 122.7(12) . . ?
C323 C318 C319 112.3(13) . . ?
C323 C318 B3 125.8(13) . . ?
C319 C318 B3 121.9(11) . . ?
C320 C319 C318 123.6(15) . . ?
C321 C320 C319 123.0(19) . . ?
C320 C321 C322 116.7(16) . . ?
C321 C322 C323 121.3(17) . . ?
C318 C323 C322 123.0(16) . . ?
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 2.528(7) . ?
U1 O1 2.541(7) . ?
U1 O3 2.621(7) . ?
U1 S1 2.912(3) . ?
U1 S4 2.929(3) . ?
U1 S2 2.932(3) . ?
U1 S3 2.937(3) . ?
U1 B1 3.547(13) . ?
U1 B2 3.616(13) . ?
S1 C11 1.726(12) . ?
S2 C21 1.668(12) . ?
S3 C31 1.722(11) . ?
S4 C41 1.709(11) . ?
O1 C114 1.408(11) . ?
O1 C111 1.457(12) . ?
O2 C224 1.438(13) . ?
O2 C221 1.446(11) . ?
O3 C334 1.428(14) . ?
O3 C331 1.437(12) . ?
N11 C11 1.353(13) . ?
N11 C12 1.365(12) . ?
N11 B1 1.556(14) . ?
N12 C11 1.342(12) . ?
N12 C13 1.364(14) . ?
N12 C14 1.454(14) . ?
N21 C21 1.343(14) . ?
N21 C22 1.378(14) . ?
N21 B1 1.565(14) . ?
N22 C21 1.368(13) . ?
N22 C23 1.37(2) . ?
N22 C24 1.453(14) . ?
N31 C31 1.339(12) . ?
N31 C33 1.375(12) . ?
N31 B2 1.574(14) . ?
N32 C31 1.320(12) . ?
N32 C32 1.374(14) . ?
N32 C34 1.443(14) . ?
N41 C42 1.372(13) . ?
N41 C41 1.376(13) . ?
N41 B2 1.564(14) . ?
N42 C41 1.344(13) . ?
N42 C43 1.369(14) . ?
N42 C44 1.443(14) . ?
C12 C13 1.33(2) . ?
C15 C20 1.38(2) . ?
C15 C16 1.406(15) . ?
C15 B1 1.60(2) . ?
C16 C17 1.37(2) . ?
C17 C19 1.38(2) . ?
C18 C19 1.34(2) . ?
C18 C20 1.40(2) . ?
C22 C23 1.33(2) . ?
C32 C33 1.34(2) . ?
C35 C36 1.395(15) . ?
C35 C40 1.411(15) . ?
C35 B2 1.60(2) . ?
C36 C37 1.37(2) . ?
C37 C38 1.35(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.39(2) . ?
C42 C43 1.313(15) . ?
C111 C112 1.48(2) . ?
C112 C113 1.50(2) . ?
C113 C114 1.443(15) . ?
C221 C222 1.484(15) . ?
C222 C223 1.51(2) . ?
C223 C224 1.49(2) . ?
C331 C332 1.49(2) . ?
C332 C333 1.46(2) . ?
C333 C334 1.47(2) . ?
B3 C300 1.63(2) . ?
B3 C312 1.63(2) . ?
B3 C318 1.64(2) . ?
B3 C306 1.65(2) . ?
C300 C305 1.376(14) . ?
C300 C301 1.378(15) . ?
C301 C302 1.38(2) . ?
C302 C303 1.38(2) . ?
C303 C304 1.38(2) . ?
C304 C305 1.38(2) . ?
C306 C307 1.39(2) . ?
C306 C311 1.40(2) . ?
C307 C308 1.43(2) . ?
C308 C309 1.35(2) . ?
C309 C310 1.37(2) . ?
C310 C311 1.38(2) . ?
C312 C317 1.368(14) . ?
C312 C313 1.388(14) . ?
C313 C314 1.36(2) . ?
C314 C315 1.39(2) . ?
C315 C316 1.37(2) . ?
C316 C317 1.39(2) . ?
C318 C323 1.39(2) . ?
C318 C319 1.41(2) . ?
C319 C320 1.36(2) . ?
C320 C321 1.33(2) . ?
C321 C322 1.38(3) . ?
C322 C323 1.40(2) . ?
