#------------------------------------------------------------------------------
#$Date: 2017-08-03 05:18:54 +0300 (Thu, 03 Aug 2017) $
#$Revision: 199482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043887.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_7043887
loop_
_publ_author_name
'Sinclair, Fern'
'Hlina, Johann A.'
'Wells, Jordann A. L.'
'Shaver, Michael P.'
'Arnold, Polly L.'
_publ_section_title
;
 Ring opening polymerisation of lactide with uranium(iv) and cerium(iv)
 phosphinoaryloxide complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02167D
_journal_year                    2017
_chemical_formula_moiety         'C92 H96 O4 P4 U, 2(C4 H8 O)'
_chemical_formula_sum            'C100 H112 O6 P4 U'
_chemical_formula_weight         1627.59
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-07-03 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0127(3)
_cell_length_b                   14.0127(3)
_cell_length_c                   21.3415(4)
_cell_measurement_reflns_used    18224
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.9180
_cell_measurement_theta_min      3.7600
_cell_volume                     4190.53(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.0768 -179.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -90.00   10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.0768  -77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       21.7955  179.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       21.7955 -179.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   95.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       21.7955    0.0000  120.0000 146

#__ type_ start__ end____ width___ exp.time_
  6 omega  -89.00  -56.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.0768  -57.0000  150.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0408892000
_diffrn_orient_matrix_UB_12      0.0295828000
_diffrn_orient_matrix_UB_13      0.0026944000
_diffrn_orient_matrix_UB_21      -0.0195355000
_diffrn_orient_matrix_UB_22      0.0317609000
_diffrn_orient_matrix_UB_23      -0.0224766000
_diffrn_orient_matrix_UB_31      -0.0225703000
_diffrn_orient_matrix_UB_32      0.0260501000
_diffrn_orient_matrix_UB_33      0.0243250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.212
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          1.0328
_exptl_crystal_size_mid          0.7638
_exptl_crystal_size_min          0.455
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.149(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0177P)²+3.2036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3800
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02167d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        4190.5(2)
_cod_database_code               7043887
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C92 H96 U1 O4 P4'
_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 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.851(7)
 0.149(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C11)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U -0.5000 0.0000 0.2500 0.01548(7) Uani 1 4 d S T P
P1 P -0.50406(8) -0.22055(8) 0.30074(6) 0.0211(2) Uani 1 1 d . . .
O1 O -0.50149(19) -0.1186(2) 0.18297(13) 0.0220(6) Uani 1 1 d . . .
C1 C -0.5308(3) -0.2098(3) 0.1731(2) 0.0248(10) Uani 1 1 d . . .
C2 C -0.5448(4) -0.2475(3) 0.1129(2) 0.0325(11) Uani 1 1 d . . .
C3 C -0.5794(4) -0.3402(4) 0.1099(3) 0.0437(14) Uani 1 1 d . . .
H3 H -0.5900 -0.3668 0.0696 0.052 Uiso 1 1 calc R . .
C5 C -0.5802(4) -0.3607(3) 0.2190(2) 0.0379(12) Uani 1 1 d . . .
H5 H -0.5911 -0.3988 0.2551 0.045 Uiso 1 1 calc R . .
C4 C -0.5996(5) -0.3966(4) 0.1611(3) 0.0467(15) Uani 1 1 d . . .
C6 C -0.5443(3) -0.2680(3) 0.2258(2) 0.0248(9) Uani 1 1 d . . .
C7 C -0.6407(6) -0.4963(4) 0.1539(3) 0.072(2) Uani 1 1 d . . .
H7A H -0.6334 -0.5313 0.1933 0.108 Uiso 1 1 calc GR . .
H7B H -0.6066 -0.5300 0.1204 0.108 Uiso 1 1 calc GR . .
H7C H -0.7086 -0.4918 0.1432 0.108 Uiso 1 1 calc GR . .
C8 C -0.5223(4) -0.1915(4) 0.0528(2) 0.0430(14) Uani 1 1 d . . .
C9 C -0.5860(6) -0.0995(5) 0.0479(2) 0.0627(13) Uani 1 1 d . . .
H9A H -0.6531 -0.1181 0.0438 0.094 Uiso 1 1 calc GR . .
H9B H -0.5667 -0.0623 0.0112 0.094 Uiso 1 1 calc GR . .
H9C H -0.5778 -0.0608 0.0858 0.094 Uiso 1 1 calc GR . .
C10 C -0.4163(5) -0.1624(5) 0.0530(3) 0.068(2) Uani 1 1 d . . .
H10A H -0.4020 -0.1269 0.0914 0.102 Uiso 1 1 calc GR . .
H10B H -0.4030 -0.1220 0.0165 0.102 Uiso 1 1 calc GR . .
H10C H -0.3764 -0.2198 0.0512 0.102 Uiso 1 1 calc GR . .
C12 C -0.3920(3) -0.2853(3) 0.3136(2) 0.0272(10) Uani 1 1 d . . .
C13 C -0.3101(4) -0.2339(4) 0.3245(3) 0.0431(13) Uani 1 1 d . . .
H13 H -0.3113 -0.1662 0.3222 0.052 Uiso 1 1 calc R . .
C14 C -0.2253(5) -0.2809(5) 0.3388(3) 0.0682(18) Uani 1 1 d . . .
H14 H -0.1687 -0.2451 0.3457 0.082 Uiso 1 1 calc R . .
C15 C -0.2231(4) -0.3784(5) 0.3429(4) 0.069(2) Uani 1 1 d . . .
H15 H -0.1654 -0.4099 0.3536 0.083 Uiso 1 1 calc R . .
C16 C -0.3036(4) -0.4302(4) 0.3315(3) 0.0620(18) Uani 1 1 d . . .
H16 H -0.3016 -0.4979 0.3336 0.074 Uiso 1 1 calc R . .
C17 C -0.3880(4) -0.3843(4) 0.3169(3) 0.0428(14) Uani 1 1 d . . .
H17 H -0.4439 -0.4208 0.3092 0.051 Uiso 1 1 calc R . .
C18 C -0.5831(3) -0.2788(3) 0.3574(2) 0.0305(10) Uani 1 1 d . . .
C19 C -0.5456(4) -0.3199(4) 0.4122(3) 0.0442(14) Uani 1 1 d . . .
H19 H -0.4785 -0.3221 0.4184 0.053 Uiso 1 1 calc R . .
C20 C -0.6060(5) -0.3570(5) 0.4569(3) 0.0647(19) Uani 1 1 d . . .
H20 H -0.5803 -0.3840 0.4941 0.078 Uiso 1 1 calc R . .
C21 C -0.7028(5) -0.3552(5) 0.4483(4) 0.068(2) Uani 1 1 d . . .
H21 H -0.7437 -0.3829 0.4788 0.081 Uiso 1 1 calc R . .
C22 C -0.7404(4) -0.3138(4) 0.3960(3) 0.0583(17) Uani 1 1 d . . .
H22 H -0.8077 -0.3105 0.3909 0.070 Uiso 1 1 calc R . .
C23 C -0.6804(4) -0.2759(3) 0.3496(3) 0.0392(12) Uani 1 1 d . . .
H23 H -0.7070 -0.2483 0.3129 0.047 Uiso 1 1 calc R . .
C11 C -0.5408(6) -0.2507(5) -0.0061(3) 0.0627(13) Uani 1 1 d . . .
H11A H -0.5053 -0.3108 -0.0035 0.094 Uiso 1 1 calc GR . .
H11B H -0.5198 -0.2150 -0.0431 0.094 Uiso 1 1 calc GR . .
H11C H -0.6092 -0.2643 -0.0095 0.094 Uiso 1 1 calc GR . .
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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18 -2 11 0.2559 18.0000 -2.0000 11.0000 0.7065 -0.6624 -0.1908
-18 -1 -12 0.2275 -18.0000 -1.0000 -12.0000 -0.7979 0.5896 0.0883
-2 18 12 0.3567 -2.0000 18.0000 11.9999 0.4830 0.3411 0.8059
18 1 12 0.2275 18.0000 1.0000 12.0000 0.7979 -0.5896 -0.0883
-12 0 24 0.3442 -12.0000 0.0000 24.0000 -0.4260 -0.3050 0.8546
12 0 -24 0.3442 12.0000 -0.0000 -24.0000 0.4260 0.3050 -0.8546
9 17 -9 0.3984 9.0000 17.0000 -9.0000 0.8467 0.5664 0.0208
-9 -17 9 0.3984 -9.0000 -17.0000 9.0000 -0.8467 -0.5664 -0.0208
-6 10 24 0.3835 -6.0000 10.0000 23.9999 0.1152 -0.1046 0.9797
6 -10 -24 0.3835 6.0000 -10.0000 -23.9999 -0.1152 0.1046 -0.9797
-18 2 -11 0.2559 -18.0000 2.0000 -11.0000 -0.7065 0.6624 0.1908
2 -18 -12 0.3567 2.0000 -18.0000 -11.9999 -0.4830 -0.3411 -0.8059
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
P1 U1 P1 141.38(4) . 3_455
P1 U1 P1 98.17(4) 3_455 6_455
P1 U1 P1 94.39(4) . 6_455
P1 U1 P1 98.17(4) . 8_445
P1 U1 P1 141.38(4) 6_455 8_445
P1 U1 P1 94.39(4) 3_455 8_445
O1 U1 P1 78.83(7) 6_455 3_455
O1 U1 P1 78.84(7) . 8_445
O1 U1 P1 76.24(7) 8_445 3_455
O1 U1 P1 60.04(8) 3_455 3_455
O1 U1 P1 158.58(8) 6_455 8_445
O1 U1 P1 60.04(8) . .
O1 U1 P1 158.58(8) . 3_455
O1 U1 P1 78.84(7) 8_445 .
O1 U1 P1 60.04(8) 8_445 8_445
O1 U1 P1 76.24(7) 6_455 .
O1 U1 P1 76.24(7) 3_455 8_445
O1 U1 P1 78.83(7) 3_455 6_455
O1 U1 P1 158.57(8) 3_455 .
O1 U1 P1 76.24(7) . 6_455
O1 U1 P1 60.04(8) 6_455 6_455
O1 U1 P1 158.58(8) 8_445 6_455
O1 U1 O1 98.54(15) . 3_455
O1 U1 O1 98.54(15) 8_445 6_455
O1 U1 O1 116.11(15) . 8_445
O1 U1 O1 114.29(14) 8_445 3_455
O1 U1 O1 116.11(15) 6_455 3_455
O1 U1 O1 114.29(14) . 6_455
C6 P1 U1 93.42(14) . .
C6 P1 C12 102.5(2) . .
C6 P1 C18 103.3(2) . .
C12 P1 U1 120.06(15) . .
C18 P1 U1 130.47(15) . .
C18 P1 C12 101.5(2) . .
C1 O1 U1 144.8(3) . .
O1 C1 C2 122.6(4) . .
O1 C1 C6 117.6(4) . .
C6 C1 C2 119.7(4) . .
C1 C2 C8 122.8(4) . .
C3 C2 C1 116.3(5) . .
C3 C2 C8 120.8(5) . .
C2 C3 H3 117.5 . .
C4 C3 C2 124.9(5) . .
C4 C3 H3 117.5 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.6(5) . .
C6 C5 H5 119.7 . .
C3 C4 C7 121.6(5) . .
C5 C4 C3 117.8(5) . .
C5 C4 C7 120.6(5) . .
C1 C6 P1 116.7(3) . .
C5 C6 P1 122.8(4) . .
C5 C6 C1 120.3(4) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 C9 110.9(4) . .
C2 C8 C10 109.3(5) . .
C10 C8 C9 109.3(5) . .
C11 C8 C2 111.9(5) . .
C11 C8 C9 107.1(5) . .
C11 C8 C10 108.0(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C12 P1 118.8(4) . .
C13 C12 C17 118.7(4) . .
C17 C12 P1 122.4(4) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.1(5) . .
C14 C13 H13 119.9 . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.3(6) . .
C15 C14 H14 119.8 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.1(6) . .
C16 C15 H15 119.9 . .
C15 C16 H16 120.0 . .
C15 C16 C17 120.0(6) . .
C17 C16 H16 120.0 . .
C12 C17 H17 119.7 . .
C16 C17 C12 120.7(5) . .
C16 C17 H17 119.7 . .
C19 C18 P1 120.4(4) . .
C23 C18 P1 120.5(4) . .
C23 C18 C19 118.9(5) . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.1(6) . .
C20 C19 H19 120.0 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(6) . .
C21 C20 H20 119.7 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(6) . .
C22 C21 H21 120.0 . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.4(6) . .
C23 C22 H22 119.8 . .
C18 C23 C22 119.9(5) . .
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 P1 3.2752(11) .
U1 P1 3.2752(11) 8_445
U1 P1 3.2752(11) 3_455
U1 P1 3.2752(11) 6_455
U1 O1 2.192(3) .
U1 O1 2.193(3) 6_455
U1 O1 2.193(3) 3_455
U1 O1 2.193(3) 8_445
P1 C6 1.821(4) .
P1 C12 1.834(4) .
P1 C18 1.832(5) .
O1 C1 1.359(5) .
C1 C2 1.403(7) .
C1 C6 1.403(6) .
C2 C3 1.387(7) .
C2 C8 1.537(7) .
C3 H3 0.9500 .
C3 C4 1.377(8) .
C5 H5 0.9500 .
C5 C4 1.360(7) .
C5 C6 1.400(6) .
C4 C7 1.519(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.570(9) .
C8 C10 1.540(8) .
C8 C11 1.529(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C12 C13 1.374(6) .
C12 C17 1.391(7) .
C13 H13 0.9500 .
C13 C14 1.392(7) .
C14 H14 0.9500 .
C14 C15 1.369(9) .
C15 H15 0.9500 .
C15 C16 1.362(8) .
C16 H16 0.9500 .
C16 C17 1.382(7) .
C17 H17 0.9500 .
C18 C19 1.405(7) .
C18 C23 1.374(7) .
C19 H19 0.9500 .
C19 C20 1.378(8) .
C20 H20 0.9500 .
C20 C21 1.368(9) .
C21 H21 0.9500 .
C21 C22 1.365(9) .
C22 H22 0.9500 .
C22 C23 1.403(8) .
C23 H23 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
U1 P1 C6 C1 18.9(4)
U1 P1 C6 C5 -166.1(4)
U1 P1 C12 C13 23.9(5)
U1 P1 C12 C17 -160.7(4)
U1 P1 C18 C19 -119.9(4)
U1 P1 C18 C23 54.7(5)
U1 O1 C1 C2 156.1(4)
U1 O1 C1 C6 -25.9(7)
P1 C12 C13 C14 175.4(5)
P1 C12 C17 C16 -174.9(5)
P1 C18 C19 C20 175.0(5)
P1 C18 C23 C22 -174.7(4)
O1 C1 C2 C3 -176.9(4)
O1 C1 C2 C8 4.0(8)
O1 C1 C6 P1 -8.9(6)
O1 C1 C6 C5 176.0(4)
C1 C2 C3 C4 -0.6(9)
C1 C2 C8 C9 -62.4(7)
C1 C2 C8 C10 58.3(7)
C1 C2 C8 C11 177.9(5)
C2 C1 C6 P1 169.2(4)
C2 C1 C6 C5 -5.9(7)
C2 C3 C4 C5 -3.2(10)
C2 C3 C4 C7 177.8(6)
C3 C2 C8 C9 118.5(6)
C3 C2 C8 C10 -120.8(6)
C3 C2 C8 C11 -1.1(8)
C4 C5 C6 P1 -172.8(5)
C4 C5 C6 C1 2.0(8)
C6 P1 C12 C13 125.3(4)
C6 P1 C12 C17 -59.2(5)
C6 P1 C18 C19 133.7(4)
C6 P1 C18 C23 -51.7(5)
C6 C1 C2 C3 5.1(7)
C6 C1 C2 C8 -174.0(5)
C6 C5 C4 C3 2.4(9)
C6 C5 C4 C7 -178.6(6)
C8 C2 C3 C4 178.5(6)
C12 P1 C6 C1 -102.9(4)
C12 P1 C6 C5 72.1(5)
C12 P1 C18 C19 27.8(5)
C12 P1 C18 C23 -157.6(4)
C12 C13 C14 C15 -0.8(11)
C13 C12 C17 C16 0.5(9)
C13 C14 C15 C16 1.5(12)
C14 C15 C16 C17 -1.2(12)
C15 C16 C17 C12 0.2(11)
C17 C12 C13 C14 -0.2(8)
C18 P1 C6 C1 152.0(4)
C18 P1 C6 C5 -33.1(5)
C18 P1 C12 C13 -128.1(4)
C18 P1 C12 C17 47.3(5)
C18 C19 C20 C21 0.7(10)
C19 C18 C23 C22 0.0(8)
C19 C20 C21 C22 -2.1(11)
C20 C21 C22 C23 2.4(11)
C21 C22 C23 C18 -1.3(9)
C23 C18 C19 C20 0.3(9)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.851(7)
2 0.149(7)
