#------------------------------------------------------------------------------
#$Date: 2021-10-02 02:04:16 +0300 (Sat, 02 Oct 2021) $
#$Revision: 269445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708505.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_7708505
loop_
_publ_author_name
'Windorff, Cory James'
'Beltrán Leiva, María Joaquina'
'Albrecht-Schmitt, Thomas E.'
'Bai, Zhuanling'
'Celis-Barros, Cristian'
'Goodwin, Conrad Alexander Phillip'
'Huffman, Zachary'
'McKinnon, Noah C.'
'Sperling, Joseph M.'
_publ_section_title
;
 Synthesis, characterization, and theoretical analysis of a plutonyl
 phosphine oxide complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03041H
_journal_year                    2021
_chemical_formula_moiety         'C36 H30 Cl2 O4 P2 U'
_chemical_formula_sum            'C36 H30 Cl2 O4 P2 U'
_chemical_formula_weight         897.47
_chemical_name_common
'uranyldichloride bis(triphenylphosphine oxide)'
_chemical_name_systematic
'uraniumdioxodicholoro bis(triphenylphosphine oxide)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0387(6)
_cell_length_b                   18.6540(11)
_cell_length_c                   10.7043(6)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      2.293
_cell_volume                     1773.12(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28492
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         2.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0782 after correction. The Ratio of minimum to maximum transmission is 0.6450. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.791
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.055(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7547
_reflns_number_total             8125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03041h2.cif
_cod_data_source_block           'save_c'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7708505
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.444
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.945(7)
 0.055(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id cjw95
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
U1 U 0.61774(2) 0.30509(2) 0.26595(2) 0.02280(7) Uani 1 1 d . . . . .
Cl1 Cl 0.4453(2) 0.26053(10) 0.00266(18) 0.0403(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7980(2) 0.34201(13) 0.5301(2) 0.0521(5) Uani 1 1 d . . . . .
P1 P 0.84798(18) 0.13873(9) 0.30413(18) 0.0238(3) Uani 1 1 d . . . . .
P2 P 0.33899(18) 0.43449(9) 0.26776(17) 0.0244(3) Uani 1 1 d . . . . .
O1 O 0.7743(5) 0.2087(3) 0.3068(5) 0.0304(10) Uani 1 1 d . . . . .
O2 O 0.4627(5) 0.4003(2) 0.2451(5) 0.0294(10) Uani 1 1 d . . . . .
O3 O 0.7233(5) 0.3577(3) 0.2068(5) 0.0329(11) Uani 1 1 d . . . . .
O4 O 0.5089(5) 0.2526(3) 0.3227(5) 0.0352(11) Uani 1 1 d . . . . .
C1 C 0.9679(7) 0.1097(4) 0.4799(8) 0.0297(16) Uani 1 1 d . . . . .
C2 C 1.0131(10) 0.0384(4) 0.5115(10) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.977639 0.003231 0.438875 0.057 Uiso 1 1 calc R . . . .
C3 C 1.1092(11) 0.0193(6) 0.6485(13) 0.071(3) Uani 1 1 d . . . . .
H3 H 1.138849 -0.029284 0.671078 0.085 Uiso 1 1 calc R . . . .
C4 C 1.1631(11) 0.0709(8) 0.7540(11) 0.072(4) Uani 1 1 d . . . . .
H4 H 1.230732 0.057564 0.848294 0.086 Uiso 1 1 calc R . . . .
C5 C 1.1199(10) 0.1402(7) 0.7231(10) 0.062(3) Uani 1 1 d . . . . .
H5 H 1.158789 0.175224 0.795796 0.075 Uiso 1 1 calc R . . . .
C6 C 1.0209(8) 0.1602(4) 0.5886(8) 0.0379(17) Uani 1 1 d . . . . .
H6 H 0.988084 0.208548 0.568979 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7070(8) 0.0723(4) 0.2148(7) 0.0296(14) Uani 1 1 d . . . . .
C8 C 0.7327(10) 0.0122(5) 0.1511(9) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.826066 0.006773 0.149752 0.059 Uiso 1 1 calc R . . . .
C9 C 0.6208(12) -0.0396(5) 0.0896(10) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.638711 -0.081131 0.048128 0.072 Uiso 1 1 calc R . . . .
C10 C 0.4850(10) -0.0308(5) 0.0889(9) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.407482 -0.065418 0.044990 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4622(10) 0.0279(5) 0.1514(11) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.368692 0.033265 0.152464 0.074 Uiso 1 1 calc R . . . .
C12 C 0.5705(9) 0.0795(4) 0.2130(11) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.550727 0.120496 0.254486 0.058 Uiso 1 1 calc R . . . .
C13 C 0.9605(9) 0.1501(4) 0.2162(8) 0.0337(16) Uani 1 1 d . . . . .
C14 C 0.8915(12) 0.1650(5) 0.0736(10) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.784785 0.164773 0.021194 0.063 Uiso 1 1 calc R . . . .
C15 C 0.9781(16) 0.1805(6) 0.0059(12) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.930590 0.190042 -0.092657 0.087 Uiso 1 1 calc R . . . .
C16 C 1.1349(16) 0.1820(6) 0.0841(15) 0.073(4) Uani 1 1 d . . . . .
H16 H 1.194675 0.193485 0.039394 0.088 Uiso 1 1 calc R . . . .
C17 C 1.2003(12) 0.1671(6) 0.2216(14) 0.069(3) Uani 1 1 d . . . . .
H17 H 1.307074 0.167824 0.273022 0.082 Uiso 1 1 calc R . . . .
C18 C 1.1177(8) 0.1505(5) 0.2941(9) 0.043(2) Uani 1 1 d . . . . .
H18 H 1.166966 0.139895 0.392243 0.052 Uiso 1 1 calc R . . . .
C19 C 0.3081(8) 0.3909(4) 0.4015(7) 0.0292(14) Uani 1 1 d . . . . .
C20 C 0.1662(9) 0.3705(5) 0.3771(9) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.082241 0.378269 0.287126 0.055 Uiso 1 1 calc R . . . .
C21 C 0.1460(11) 0.3386(6) 0.4847(10) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.048202 0.324095 0.467661 0.074 Uiso 1 1 calc R . . . .
C22 C 0.2641(11) 0.3282(5) 0.6122(10) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.249158 0.307170 0.685549 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4068(11) 0.3476(4) 0.6379(8) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.489944 0.339825 0.728416 0.058 Uiso 1 1 calc R . . . .
C24 C 0.4291(9) 0.3787(4) 0.5307(8) 0.0377(17) Uani 1 1 d . . . . .
H24 H 0.527646 0.391473 0.547327 0.045 Uiso 1 1 calc R . . . .
C25 C 0.3846(7) 0.5266(4) 0.3179(7) 0.0275(14) Uani 1 1 d . . . . .
C26 C 0.4724(9) 0.5629(4) 0.2698(9) 0.0436(19) Uani 1 1 d . . . . .
H26 H 0.511858 0.538723 0.216162 0.052 Uiso 1 1 calc R . . . .
C27 C 0.5015(11) 0.6352(5) 0.3013(11) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.564376 0.660361 0.272008 0.069 Uiso 1 1 calc R . . . .
C28 C 0.4404(10) 0.6702(4) 0.3743(10) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.459239 0.719924 0.393380 0.063 Uiso 1 1 calc R . . . .
C29 C 0.3525(10) 0.6348(4) 0.4203(9) 0.0445(19) Uani 1 1 d . . . . .
H29 H 0.310831 0.659660 0.471381 0.053 Uiso 1 1 calc R . . . .
C30 C 0.3246(9) 0.5624(4) 0.3921(9) 0.0389(17) Uani 1 1 d . . . . .
H30 H 0.263782 0.537382 0.424077 0.047 Uiso 1 1 calc R . . . .
C31 C 0.1648(8) 0.4330(4) 0.1081(8) 0.0278(17) Uani 1 1 d . . . . .
C32 C 0.1331(9) 0.3734(4) 0.0210(8) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.201683 0.334384 0.048063 0.057 Uiso 1 1 calc R . . . .
C33 C 0.0018(11) 0.3712(6) -0.1050(10) 0.065(3) Uani 1 1 d . . . . .
H33 H -0.020215 0.330548 -0.164854 0.077 Uiso 1 1 calc R . . . .
C34 C -0.0974(9) 0.4277(5) -0.1442(9) 0.055(2) Uani 1 1 d . . . . .
H34 H -0.189798 0.425126 -0.229137 0.066 Uiso 1 1 calc R . . . .
C35 C -0.0639(9) 0.4871(5) -0.0622(9) 0.047(2) Uani 1 1 d . . . . .
H35 H -0.130700 0.526909 -0.092110 0.056 Uiso 1 1 calc R . . . .
C36 C 0.0673(8) 0.4902(4) 0.0650(8) 0.0358(16) Uani 1 1 d . . . . .
H36 H 0.089844 0.531794 0.122450 0.043 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 '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
Cl2 U1 Cl1 176.55(7) . . ?
O1 U1 Cl1 90.37(12) . . ?
O1 U1 Cl2 86.20(12) . . ?
O1 U1 O2 174.79(17) . . ?
O2 U1 Cl1 93.54(12) . . ?
O2 U1 Cl2 89.85(12) . . ?
O3 U1 Cl1 89.81(17) . . ?
O3 U1 Cl2 90.73(17) . . ?
O3 U1 O1 91.8(2) . . ?
O3 U1 O2 91.6(2) . . ?
O3 U1 O4 179.0(2) . . ?
O4 U1 Cl1 89.42(18) . . ?
O4 U1 Cl2 90.08(18) . . ?
O4 U1 O1 88.8(2) . . ?
O4 U1 O2 87.8(2) . . ?
O1 P1 C1 109.8(3) . . ?
O1 P1 C7 109.7(3) . . ?
O1 P1 C13 110.1(3) . . ?
C1 P1 C7 109.3(3) . . ?
C1 P1 C13 108.1(4) . . ?
C7 P1 C13 109.7(3) . . ?
O2 P2 C19 113.4(3) . . ?
O2 P2 C25 109.8(3) . . ?
O2 P2 C31 110.5(3) . . ?
C25 P2 C19 108.1(3) . . ?
C31 P2 C19 107.4(4) . . ?
C31 P2 C25 107.5(3) . . ?
P1 O1 U1 167.1(3) . . ?
P2 O2 U1 151.4(3) . . ?
C2 C1 P1 122.0(6) . . ?
C6 C1 P1 118.9(6) . . ?
C6 C1 C2 119.1(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(9) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(11) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(9) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 122.5(6) . . ?
C12 C7 P1 118.5(6) . . ?
C12 C7 C8 119.0(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(9) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120.1(9) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 119.5(6) . . ?
C14 C13 C18 120.2(7) . . ?
C18 C13 P1 120.0(6) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(11) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(10) . . ?
C18 C17 H17 118.6 . . ?
C13 C18 C17 117.5(9) . . ?
C13 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 P2 121.5(6) . . ?
C24 C19 P2 118.6(6) . . ?
C24 C19 C20 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(8) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 119.5(8) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P2 118.3(5) . . ?
C30 C25 P2 121.3(5) . . ?
C30 C25 C26 120.2(6) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(8) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(7) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.2(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 118.0(6) . . ?
C36 C31 P2 122.4(6) . . ?
C36 C31 C32 119.4(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(8) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(8) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.0(7) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
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 Cl1 2.6607(17) . ?
U1 Cl2 2.6403(18) . ?
U1 O1 2.292(5) . ?
U1 O2 2.302(5) . ?
U1 O3 1.765(5) . ?
U1 O4 1.772(5) . ?
P1 O1 1.507(5) . ?
P1 C1 1.780(7) . ?
P1 C7 1.787(7) . ?
P1 C13 1.789(7) . ?
P2 O2 1.513(5) . ?
P2 C19 1.795(7) . ?
P2 C25 1.794(7) . ?
P2 C31 1.786(7) . ?
C1 C2 1.395(12) . ?
C1 C6 1.395(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(10) . ?
C7 C12 1.368(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(11) . ?
C13 C18 1.400(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.331(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.409(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(10) . ?
C19 C24 1.369(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.340(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(10) . ?
C25 C30 1.373(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(10) . ?
C31 C36 1.373(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.355(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(10) . ?
C36 H36 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.945(7)
2 0.055(7)
