#------------------------------------------------------------------------------
#$Date: 2022-02-06 06:39:45 +0200 (Sun, 06 Feb 2022) $
#$Revision: 272819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565719.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_1565719
loop_
_publ_author_name
'Zhang, Yusheng'
'Duan, Wuhua'
'Wang, Qiang'
'Zheng, Lei'
'Wang, Jianchen'
'Chen, Jing'
'Sun, Taoxiang'
_publ_section_title
;
 Covalency between the uranyl ion and dithiophosphinate by sulfur
 K-edge X-ray absorption spectroscopy and density functional theory
;
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              11
_journal_page_last               20
_journal_paper_doi               10.1107/S160057752101198X
_journal_volume                  29
_journal_year                    2022
_chemical_formula_moiety         'C26 H26 O3 P2 S4 U'
_chemical_formula_sum            'C26 H26 O3 P2 S4 U'
_chemical_formula_weight         814.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.227(2)
_cell_angle_beta                 110.729(2)
_cell_angle_gamma                92.865(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5443(3)
_cell_length_b                   11.6402(3)
_cell_length_c                   13.0973(3)
_cell_measurement_reflns_used    14083
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      30.3550
_cell_measurement_theta_min      3.8690
_cell_volume                     1475.39(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -12.00  53.00   1.00    5.00    --   12.19 -99.00  90.00   65
  2  ω    -88.00   0.00   1.00    5.00    --  -14.07 -38.00 150.00   88
  3  ω    -42.00  58.00   1.00    5.00    --  -14.07  57.00 -60.00  100
  4  ω    -11.00  27.00   1.00    5.00    --  -14.07 -99.00 -60.00   38
  5  ω    -83.00  11.00   1.00    5.00    --  -14.07 -57.00  60.00   94
  6  ω    -63.00   0.00   1.00    5.00    --  -14.07 -38.00-150.00   63
  7  ω    -64.00  64.00   1.00    5.00    --  -14.07   0.00-120.00  128
  8  ω    -83.00 -38.00   1.00    5.00    --  -14.07 145.00-100.60   45
  9  ω    -89.00 -52.00   1.00    5.00    --  -14.07 153.00  96.55   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210336000
_diffrn_orient_matrix_UB_12      -0.0628454000
_diffrn_orient_matrix_UB_13      -0.0483483000
_diffrn_orient_matrix_UB_21      -0.0582889000
_diffrn_orient_matrix_UB_22      0.0149442000
_diffrn_orient_matrix_UB_23      -0.0276535000
_diffrn_orient_matrix_UB_31      0.0263902000
_diffrn_orient_matrix_UB_32      0.0211897000
_diffrn_orient_matrix_UB_33      -0.0325706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.439
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7324
_reflns_number_total             8094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yw5001sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 1565717--1565720.cif.'
_cod_original_cell_volume        1475.39(7)
_cod_database_code               1565719
_cod_database_fobs_code          1565719
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O008-H008
 0.85 with sigma of 0.01
 C00D-H008
 1.931997 with sigma of 0.02
 U001-H008
 2.947099 with sigma of 0.02
3. Others
 Sof(H00C)=Sof(H00D)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(C010)=Sof(H01A)=Sof(H01B)=Sof(H01C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00D(H00C,H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z)
4.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C0(H0A,H0B,H0C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.069
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U001 U 0.60323(2) 0.56478(2) 0.24900(2) 0.01772(4) Uani 1 1 d D . . . .
S002 S 0.79312(8) 0.78792(9) 0.33879(7) 0.02241(17) Uani 1 1 d . . . . .
S003 S 0.44606(8) 0.32557(9) 0.04784(7) 0.02342(18) Uani 1 1 d . . . . .
S004 S 0.64466(8) 0.72848(9) 0.49339(8) 0.02519(18) Uani 1 1 d . . . . .
P005 P 0.79040(8) 0.83951(9) 0.50399(7) 0.01821(17) Uani 1 1 d . . . . .
S006 S 0.42426(9) 0.46166(9) 0.31375(8) 0.0287(2) Uani 1 1 d . . . . .
P007 P 0.37367(8) 0.30095(9) 0.15976(8) 0.02130(18) Uani 1 1 d . . . . .
O008 O 0.6852(2) 0.5215(2) 0.0956(2) 0.0257(5) Uani 1 1 d D . . . .
H008 H 0.656(3) 0.549(3) 0.042(2) 0.039 Uiso 1 1 d DR . . . .
O009 O 0.7136(2) 0.4809(3) 0.3034(2) 0.0286(6) Uani 1 1 d . . . . .
O00A O 0.4930(2) 0.6425(2) 0.1839(2) 0.0255(5) Uani 1 1 d . . . . .
C00B C 0.9409(3) 0.8236(3) 0.6011(3) 0.0222(7) Uani 1 1 d . . . . .
C00C C 0.7827(3) 1.0060(3) 0.5690(3) 0.0198(7) Uani 1 1 d . . . . .
C00D C 0.7651(4) 0.4320(4) 0.0632(4) 0.0411(10) Uani 1 1 d D . . . .
H00A H 0.7450 0.3986 -0.0231 0.049 Uiso 0.48(2) 1 calc R . P A 1
H00B H 0.7491 0.3605 0.0806 0.049 Uiso 0.48(2) 1 calc R . P A 1
H00C H 0.8044 0.4100 0.1299 0.049 Uiso 0.52(2) 1 calc R . P A 2
H00D H 0.7110 0.3539 -0.0072 0.049 Uiso 0.52(2) 1 calc R . P A 2
C00E C 0.9551(4) 0.7009(4) 0.5872(3) 0.0343(9) Uani 1 1 d . . . . .
H00E H 0.8857 0.6319 0.5379 0.041 Uiso 1 1 calc R . . . .
C00F C 1.0436(3) 0.9243(4) 0.6747(3) 0.0260(8) Uani 1 1 d . . . . .
H00F H 1.0346 1.0066 0.6850 0.031 Uiso 1 1 calc R . . . .
C00G C 0.4293(3) 0.1697(3) 0.1885(3) 0.0219(7) Uani 1 1 d . . . . .
C00H C 0.8555(3) 1.0960(4) 0.5580(3) 0.0256(7) Uani 1 1 d . . . . .
H00H H 0.9088 1.0701 0.5181 0.031 Uiso 1 1 calc R . . . .
C00I C 0.2033(3) 0.2459(3) 0.0831(3) 0.0244(7) Uani 1 1 d . . . . .
C00J C 0.1357(3) 0.2260(4) -0.0355(3) 0.0325(9) Uani 1 1 d . . . . .
H00J H 0.1780 0.2421 -0.0787 0.039 Uiso 1 1 calc R . . . .
C00K C 0.7025(3) 1.0461(4) 0.6279(3) 0.0306(8) Uani 1 1 d . . . . .
H00K H 0.6533 0.9872 0.6360 0.037 Uiso 1 1 calc R . . . .
C00L C 1.0728(4) 0.6818(5) 0.6468(4) 0.0424(10) Uani 1 1 d . . . . .
H00L H 1.0821 0.5998 0.6375 0.051 Uiso 1 1 calc R . . . .
C00M C 0.5117(3) 0.1876(4) 0.3022(3) 0.0303(8) Uani 1 1 d . . . . .
H00M H 0.5390 0.2681 0.3682 0.036 Uiso 1 1 calc R . . . .
C00N C 1.1758(4) 0.7833(5) 0.7194(4) 0.0390(10) Uani 1 1 d . . . . .
H00N H 1.2548 0.7697 0.7583 0.047 Uiso 1 1 calc R . . . .
C00O C 1.1624(3) 0.9045(4) 0.7346(3) 0.0323(9) Uani 1 1 d . . . . .
H00O H 1.2319 0.9733 0.7846 0.039 Uiso 1 1 calc R . . . .
C00P C 0.6960(4) 1.1739(4) 0.6745(4) 0.0404(10) Uani 1 1 d . . . . .
H00P H 0.6422 1.2004 0.7138 0.049 Uiso 1 1 calc R . . . .
C00Q C 0.8492(4) 1.2238(4) 0.6061(3) 0.0363(9) Uani 1 1 d . . . . .
H00Q H 0.8993 1.2837 0.5999 0.044 Uiso 1 1 calc R . . . .
C00R C 0.0046(4) 0.1820(4) -0.0900(4) 0.0395(10) Uani 1 1 d . . . . .
H00R H -0.0408 0.1706 -0.1691 0.047 Uiso 1 1 calc R . . . .
C00S C 0.3889(4) 0.0486(4) 0.0908(4) 0.0358(9) Uani 1 1 d . . . . .
H00S H 0.3330 0.0368 0.0143 0.043 Uiso 1 1 calc R . . . .
C00T C 0.1386(3) 0.2190(4) 0.1454(4) 0.0384(10) Uani 1 1 d . . . . .
H00T H 0.1826 0.2323 0.2253 0.046 Uiso 1 1 calc R . . . .
C00U C 0.7682(4) 1.2619(4) 0.6634(4) 0.0432(10) Uani 1 1 d . . . . .
H00U H 0.7626 1.3473 0.6944 0.052 Uiso 1 1 calc R . . . .
C00V C -0.0580(4) 0.1552(4) -0.0283(4) 0.0380(9) Uani 1 1 d . . . . .
H00V H -0.1457 0.1254 -0.0654 0.046 Uiso 1 1 calc R . . . .
C00W C 0.5145(4) -0.0368(4) 0.2198(4) 0.0415(11) Uani 1 1 d . . . . .
H00W H 0.5442 -0.1058 0.2305 0.050 Uiso 1 1 calc R . . . .
C00X C 0.0083(4) 0.1723(5) 0.0883(4) 0.0464(12) Uani 1 1 d . . . . .
H00X H -0.0344 0.1524 0.1295 0.056 Uiso 1 1 calc R . . . .
C00Y C 0.4314(4) -0.0541(4) 0.1071(4) 0.0432(10) Uani 1 1 d . . . . .
H00Y H 0.4038 -0.1352 0.0417 0.052 Uiso 1 1 calc R . . . .
C00Z C 0.5536(4) 0.0817(5) 0.3160(4) 0.0399(10) Uani 1 1 d . . . . .
H00Z H 0.6091 0.0923 0.3923 0.048 Uiso 1 1 calc R . . . .
C010 C 0.9020(9) 0.5005(11) 0.1353(14) 0.050(4) Uani 0.48(2) 1 d . . P A 1
H01A H 0.9155 0.5757 0.1236 0.075 Uiso 0.48(2) 1 calc GR . P A 1
H01B H 0.9544 0.4447 0.1084 0.075 Uiso 0.48(2) 1 calc GR . P A 1
H01C H 0.9238 0.5251 0.2201 0.075 Uiso 0.48(2) 1 calc GR . P A 1
C0 C 0.8611(16) 0.4772(13) 0.037(2) 0.087(7) Uani 0.52(2) 1 d . . P A 2
H0A H 0.8239 0.5019 -0.0272 0.130 Uiso 0.52(2) 1 calc GR . P A 2
H0B H 0.9050 0.4107 0.0120 0.130 Uiso 0.52(2) 1 calc GR . P A 2
H0C H 0.9200 0.5500 0.1084 0.130 Uiso 0.52(2) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
S002 U001 S003 148.08(2) . . ?
S002 U001 S006 141.05(2) . . ?
S004 U001 S002 71.00(2) . . ?
S004 U001 S003 140.85(2) . . ?
S004 U001 S006 70.41(3) . . ?
S006 U001 S003 70.48(2) . . ?
O008 U001 S002 74.84(6) . . ?
O008 U001 S003 73.86(6) . . ?
O008 U001 S004 144.85(6) . . ?
O008 U001 S006 144.11(7) . . ?
O009 U001 S002 93.70(9) . . ?
O009 U001 S003 89.63(9) . . ?
O009 U001 S004 89.27(8) . . ?
O009 U001 S006 90.88(8) . . ?
O009 U001 O008 84.85(9) . . ?
O009 U001 O00A 175.77(10) . . ?
O00A U001 S002 86.95(8) . . ?
O00A U001 S003 87.63(9) . . ?
O00A U001 S004 94.89(8) . . ?
O00A U001 S006 91.24(7) . . ?
O00A U001 O008 91.29(9) . . ?
P005 S002 U001 88.14(4) . . ?
P007 S003 U001 87.88(4) . . ?
P005 S004 U001 88.54(4) . . ?
S004 P005 S002 111.04(5) . . ?
C00B P005 S002 106.98(10) . . ?
C00B P005 S004 110.60(11) . . ?
C00C P005 S002 109.85(10) . . ?
C00C P005 S004 110.66(11) . . ?
C00C P005 C00B 107.58(16) . . ?
P007 S006 U001 88.85(4) . . ?
S006 P007 S003 111.13(6) . . ?
C00G P007 S003 107.54(11) . . ?
C00G P007 S006 111.74(12) . . ?
C00I P007 S003 110.52(11) . . ?
C00I P007 S006 111.27(12) . . ?
C00I P007 C00G 104.38(15) . . ?
U001 O008 H008 119.4(13) . . ?
C00D O008 U001 128.95(19) . . ?
C00D O008 H008 110.5(13) . . ?
C00E C00B P005 117.8(3) . . ?
C00F C00B P005 122.3(3) . . ?
C00F C00B C00E 119.3(3) . . ?
C00H C00C P005 120.0(2) . . ?
C00K C00C P005 121.0(3) . . ?
C00K C00C C00H 119.0(3) . . ?
O008 C00D H00A 109.8 . . ?
O008 C00D H00B 109.8 . . ?
O008 C00D H00C 108.5 . . ?
O008 C00D H00D 108.5 . . ?
O008 C00D C010 109.2(5) . . ?
H00A C00D H00B 108.3 . . ?
H00C C00D H00D 107.5 . . ?
C010 C00D H00A 109.8 . . ?
C010 C00D H00B 109.8 . . ?
C0 C00D O008 115.3(5) . . ?
C0 C00D H00C 108.5 . . ?
C0 C00D H00D 108.5 . . ?
C00B C00E H00E 120.0 . . ?
C00L C00E C00B 119.9(4) . . ?
C00L C00E H00E 120.0 . . ?
C00B C00F H00F 119.7 . . ?
C00B C00F C00O 120.5(4) . . ?
C00O C00F H00F 119.7 . . ?
C00M C00G P007 122.0(3) . . ?
C00M C00G C00S 120.1(3) . . ?
C00S C00G P007 117.8(2) . . ?
C00C C00H H00H 119.7 . . ?
C00Q C00H C00C 120.6(3) . . ?
C00Q C00H H00H 119.7 . . ?
C00J C00I P007 122.8(2) . . ?
C00J C00I C00T 119.1(3) . . ?
C00T C00I P007 118.1(3) . . ?
C00I C00J H00J 120.0 . . ?
C00I C00J C00R 120.1(3) . . ?
C00R C00J H00J 120.0 . . ?
C00C C00K H00K 120.0 . . ?
C00P C00K C00C 119.9(3) . . ?
C00P C00K H00K 120.0 . . ?
C00E C00L H00L 119.8 . . ?
C00N C00L C00E 120.3(4) . . ?
C00N C00L H00L 119.8 . . ?
C00G C00M H00M 120.8 . . ?
C00G C00M C00Z 118.5(4) . . ?
C00Z C00M H00M 120.8 . . ?
C00L C00N H00N 119.9 . . ?
C00O C00N C00L 120.1(3) . . ?
C00O C00N H00N 119.9 . . ?
C00F C00O H00O 120.1 . . ?
C00N C00O C00F 119.7(4) . . ?
C00N C00O H00O 120.1 . . ?
C00K C00P H00P 119.7 . . ?
C00U C00P C00K 120.6(4) . . ?
C00U C00P H00P 119.7 . . ?
C00H C00Q H00Q 120.2 . . ?
C00U C00Q C00H 119.7(4) . . ?
C00U C00Q H00Q 120.2 . . ?
C00J C00R H00R 119.8 . . ?
C00V C00R C00J 120.4(3) . . ?
C00V C00R H00R 119.8 . . ?
C00G C00S H00S 119.9 . . ?
C00Y C00S C00G 120.2(4) . . ?
C00Y C00S H00S 119.9 . . ?
C00I C00T H00T 120.0 . . ?
C00X C00T C00I 119.9(3) . . ?
C00X C00T H00T 120.0 . . ?
C00P C00U C00Q 120.2(4) . . ?
C00P C00U H00U 119.9 . . ?
C00Q C00U H00U 119.9 . . ?
C00R C00V H00V 120.0 . . ?
C00R C00V C00X 120.0(4) . . ?
C00X C00V H00V 120.0 . . ?
C00Y C00W H00W 120.0 . . ?
C00Z C00W H00W 120.0 . . ?
C00Z C00W C00Y 120.0(4) . . ?
C00T C00X H00X 119.7 . . ?
C00V C00X C00T 120.6(3) . . ?
C00V C00X H00X 119.7 . . ?
C00S C00Y H00Y 120.0 . . ?
C00W C00Y C00S 120.0(4) . . ?
C00W C00Y H00Y 120.0 . . ?
C00M C00Z H00Z 119.4 . . ?
C00W C00Z C00M 121.2(4) . . ?
C00W C00Z H00Z 119.4 . . ?
C00D C010 H01A 109.5 . . ?
C00D C010 H01B 109.5 . . ?
C00D C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00D C0 H0A 109.5 . . ?
C00D C0 H0B 109.5 . . ?
C00D C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
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
U001 S002 2.8516(9) . ?
U001 S003 2.8829(9) . ?
U001 S004 2.8496(8) . ?
U001 S006 2.8678(8) . ?
U001 O008 2.404(2) . ?
U001 O009 1.764(2) . ?
U001 O00A 1.766(2) . ?
S002 P005 2.0169(10) . ?
S003 P007 2.0259(11) . ?
S004 P005 1.9991(12) . ?
P005 C00B 1.823(3) . ?
P005 C00C 1.805(3) . ?
S006 P007 1.9974(13) . ?
P007 C00G 1.808(3) . ?
P007 C00I 1.804(3) . ?
O008 H008 0.851(9) . ?
O008 C00D 1.463(4) . ?
C00B C00E 1.392(5) . ?
C00B C00F 1.368(5) . ?
C00C C00H 1.393(5) . ?
C00C C00K 1.391(4) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D H00C 0.9700 . ?
C00D H00D 0.9700 . ?
C00D C010 1.500(10) . ?
C00D C0 1.406(10) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.387(5) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.401(4) . ?
C00G C00M 1.378(4) . ?
C00G C00S 1.389(5) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.385(5) . ?
C00I C00J 1.384(5) . ?
C00I C00T 1.390(4) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.390(5) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.385(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.374(6) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.400(5) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.369(6) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00U 1.372(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.381(5) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.365(5) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.379(5) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.384(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00X 1.370(5) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.372(6) . ?
C00W C00Z 1.363(6) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
