# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjw103
_database_code_depnum_ccdc_archive 'CCDC 2101627'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Lab
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_LANL_internal_LA-UR             LA-UR-19-30804

# start Validation Reply Form
_vrf_CHEMW01_cjw103              
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: 
239Pu was used for the synthesis of this complex, the reported mass is correct.
;

# end Validation Reply Form

_audit_creation_date             2019-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cgoodwin@lanl.gov
_chemical_name_common            
'plutonyldichloride bis(tricyclohexylphosphine oxide)'
_chemical_name_systematic        
'plutoniumdioxodicholoro bis(tricyclyhexylphosphine oxide)'
_chemical_formula_moiety         'C36 H66 Cl2 O4 P2 Pu'
_chemical_formula_sum            'C36 H66 Cl2 O4 P2 Pu'
_chemical_formula_weight         934.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         PuO2Cl2(OPC18H33)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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7416(4)
_cell_length_b                   14.1281(7)
_cell_length_c                   17.1398(8)
_cell_angle_alpha                69.306(4)
_cell_angle_beta                 89.512(4)
_cell_angle_gamma                76.786(4)
_cell_volume                     1921.72(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8970
_cell_measurement_theta_min      2.4580
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71991
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             944
_exptl_crystal_preparation       'By CJW.'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Ethanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87287
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.73 334.27   2.00   45.00 138.83 -19.51  73.71    --   180
  2  φ    -25.73 334.27   2.00   45.00 -49.29 -19.51  73.71    --   180
  3  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71 -25.73   93
  4  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71  25.27   93
  5  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71  76.28   93
  6  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71 127.28   93
  7  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71 178.27   93
  8  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71-130.72   93
  9  ω    -49.29 136.71   2.00   45.00    --  -19.51  73.71 -79.73   93
 10  ω    -48.41 139.59   2.00   45.00    --  -18.62  73.71 -52.33   94
 11  ω    -48.41 139.59   2.00   45.00    --  -18.62  73.71 102.98   94
 12  ω     41.59 139.59   2.00   45.00    --  -18.62  73.71-151.57   49
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221200000
_diffrn_orient_matrix_UB_12      -0.0236819000
_diffrn_orient_matrix_UB_13      -0.0269540000
_diffrn_orient_matrix_UB_21      0.0586159000
_diffrn_orient_matrix_UB_22      -0.0461232000
_diffrn_orient_matrix_UB_23      0.0213500000
_diffrn_orient_matrix_UB_31      -0.0553691000
_diffrn_orient_matrix_UB_32      -0.0192304000
_diffrn_orient_matrix_UB_33      0.0280532000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4109
_reflns_number_total             7198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.877
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pu1 Pu 0.000000 0.500000 0.500000 0.02060(14) Uani 1 2 d S T P . .
Cl1 Cl 0.2581(2) 0.35386(13) 0.56846(11) 0.0321(4) Uani 1 1 d . . . . .
P1 P 0.1995(2) 0.71444(15) 0.49183(13) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.0571(6) 0.4969(4) 0.4019(3) 0.0303(12) Uani 1 1 d . . . . .
O3 O 0.1375(5) 0.6245(3) 0.4881(3) 0.0222(13) Uani 1 1 d . . . . .
C1 C 0.3260(8) 0.7536(5) 0.4075(4) 0.0195(18) Uani 1 1 d . . . . .
H1 H 0.434492 0.709809 0.429789 0.023 Uiso 1 1 calc R . . . .
C2 C 0.3388(8) 0.8678(5) 0.3788(4) 0.0187(17) Uani 1 1 d . . . . .
H2A H 0.233203 0.914883 0.357756 0.022 Uiso 1 1 calc R . . . .
H2B H 0.376426 0.881460 0.427216 0.022 Uiso 1 1 calc R . . . .
C3 C 0.4520(8) 0.8909(5) 0.3101(4) 0.0253(17) Uani 1 1 d . . . . .
H3A H 0.452092 0.965794 0.290337 0.030 Uiso 1 1 calc R . . . .
H3B H 0.560209 0.849935 0.333074 0.030 Uiso 1 1 calc R . . . .
C4 C 0.4049(9) 0.8641(5) 0.2368(4) 0.030(2) Uani 1 1 d . . . . .
H4A H 0.300881 0.909813 0.210555 0.036 Uiso 1 1 calc R . . . .
H4B H 0.482728 0.877278 0.194339 0.036 Uiso 1 1 calc R . . . .
C5 C 0.3964(8) 0.7509(5) 0.2641(4) 0.0250(16) Uani 1 1 d . . . . .
H5A H 0.502642 0.704893 0.285242 0.030 Uiso 1 1 calc R . . . .
H5B H 0.360208 0.737091 0.215490 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2830(8) 0.7265(5) 0.3326(4) 0.0243(17) Uani 1 1 d . . . . .
H6A H 0.284652 0.651449 0.352017 0.029 Uiso 1 1 calc R . . . .
H6B H 0.174574 0.766556 0.309198 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3123(8) 0.6751(5) 0.5917(4) 0.0194(18) Uani 1 1 d . . . . .
H7 H 0.236556 0.662317 0.636112 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4378(8) 0.5712(5) 0.6103(4) 0.0269(17) Uani 1 1 d . . . . .
H8A H 0.386526 0.516595 0.607724 0.032 Uiso 1 1 calc R . . . .
H8B H 0.515736 0.580303 0.567604 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5210(8) 0.5378(5) 0.6969(4) 0.0322(18) Uani 1 1 d . . . . .
H9A H 0.601809 0.471746 0.708060 0.039 Uiso 1 1 calc R . . . .
H9B H 0.443369 0.524484 0.739437 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6005(8) 0.6205(5) 0.7056(4) 0.0305(18) Uani 1 1 d . . . . .
H10A H 0.650124 0.596887 0.763121 0.037 Uiso 1 1 calc R . . . .
H10B H 0.683758 0.630775 0.666090 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4760(8) 0.7234(6) 0.6867(5) 0.0275(19) Uani 1 1 d . . . . .
H11A H 0.398374 0.714151 0.729445 0.033 Uiso 1 1 calc R . . . .
H11B H 0.527628 0.777703 0.689647 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3911(9) 0.7591(5) 0.6004(4) 0.027(2) Uani 1 1 d . . . . .
H12A H 0.467441 0.773868 0.557277 0.032 Uiso 1 1 calc R . . . .
H12B H 0.309630 0.824446 0.590650 0.032 Uiso 1 1 calc R . . . .
C13 C 0.0368(8) 0.8239(6) 0.4835(5) 0.0213(19) Uani 1 1 d . . . . .
H13 H 0.081901 0.881316 0.487081 0.026 Uiso 1 1 calc R . . . .
C14 C -0.0710(8) 0.7977(6) 0.5539(4) 0.0235(19) Uani 1 1 d . . . . .
H14A H -0.008467 0.773838 0.608199 0.028 Uiso 1 1 calc R . . . .
H14B H -0.114843 0.739610 0.552414 0.028 Uiso 1 1 calc R . . . .
C15 C -0.2065(9) 0.8904(6) 0.5482(5) 0.026(2) Uani 1 1 d . . . . .
H15A H -0.277133 0.868178 0.593051 0.032 Uiso 1 1 calc R . . . .
H15B H -0.163983 0.945638 0.556484 0.032 Uiso 1 1 calc R . . . .
C16 C -0.2987(8) 0.9330(6) 0.4645(5) 0.027(2) Uani 1 1 d . . . . .
H16A H -0.379984 0.996604 0.460299 0.033 Uiso 1 1 calc R . . . .
H16B H -0.353246 0.880920 0.459633 0.033 Uiso 1 1 calc R . . . .
C17 C -0.1922(8) 0.9595(5) 0.3927(4) 0.0248(19) Uani 1 1 d . . . . .
H17A H -0.255822 0.984248 0.338623 0.030 Uiso 1 1 calc R . . . .
H17B H -0.145350 1.016326 0.394242 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0628(8) 0.8655(5) 0.3991(4) 0.0216(19) Uani 1 1 d . . . . .
H18A H 0.005867 0.884567 0.352618 0.026 Uiso 1 1 calc R . . . .
H18B H -0.109409 0.810140 0.393925 0.026 Uiso 1 1 calc R . . . .
Pu2 Pu 0.500000 0.500000 1.000000 0.01594(13) Uani 1 2 d S T P . .
Cl2 Cl 0.7385(2) 0.40758(14) 0.93505(12) 0.0325(4) Uani 1 1 d . . . . .
P2 P 0.6918(2) 0.72195(16) 0.97447(13) 0.0170(5) Uani 1 1 d . . . . .
O2 O 0.5948(5) 0.4286(3) 1.0994(3) 0.0262(11) Uani 1 1 d . . . . .
O4 O 0.6283(5) 0.6275(3) 0.9879(3) 0.0216(13) Uani 1 1 d . . . . .
C19 C 0.8213(8) 0.6984(5) 1.0637(4) 0.0190(18) Uani 1 1 d . . . . .
H19 H 0.926731 0.660771 1.053633 0.023 Uiso 1 1 calc R . . . .
C20 C 0.7732(8) 0.6241(5) 1.1443(4) 0.0309(18) Uani 1 1 d . . . . .
H20A H 0.667906 0.657055 1.156675 0.037 Uiso 1 1 calc R . . . .
H20B H 0.765937 0.559194 1.136165 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8915(9) 0.5975(5) 1.2176(4) 0.0331(19) Uani 1 1 d . . . . .
H21A H 0.994567 0.558609 1.207762 0.040 Uiso 1 1 calc R . . . .
H21B H 0.855022 0.552508 1.269304 0.040 Uiso 1 1 calc R . . . .
C22 C 0.9106(9) 0.6981(5) 1.2289(4) 0.0356(19) Uani 1 1 d . . . . .
H22A H 0.808999 0.734704 1.242287 0.043 Uiso 1 1 calc R . . . .
H22B H 0.989578 0.679816 1.276184 0.043 Uiso 1 1 calc R . . . .
C23 C 0.9623(8) 0.7685(6) 1.1512(4) 0.0283(19) Uani 1 1 d . . . . .
H23A H 1.067549 0.733663 1.140253 0.034 Uiso 1 1 calc R . . . .
H23B H 0.971370 0.833024 1.159363 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8476(8) 0.7963(5) 1.0770(4) 0.0228(18) Uani 1 1 d . . . . .
H24A H 0.888147 0.839927 1.026166 0.027 Uiso 1 1 calc R . . . .
H24B H 0.745461 0.837739 1.085450 0.027 Uiso 1 1 calc R . . . .
C25 C 0.7981(8) 0.7464(5) 0.8800(4) 0.0168(17) Uani 1 1 d . . . . .
H25 H 0.720860 0.755310 0.833774 0.020 Uiso 1 1 calc R . . . .
C26 C 0.8535(8) 0.8483(5) 0.8541(4) 0.0229(19) Uani 1 1 d . . . . .
H26A H 0.762177 0.907400 0.847892 0.027 Uiso 1 1 calc R . . . .
H26B H 0.929769 0.844116 0.898296 0.027 Uiso 1 1 calc R . . . .
C27 C 0.9308(8) 0.8672(5) 0.7720(5) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.971525 0.930615 0.758268 0.033 Uiso 1 1 calc R . . . .
H27B H 0.851069 0.879261 0.726674 0.033 Uiso 1 1 calc R . . . .
C28 C 1.0656(8) 0.7750(5) 0.7767(4) 0.0298(18) Uani 1 1 d . . . . .
H28A H 1.109973 0.788241 0.721615 0.036 Uiso 1 1 calc R . . . .
H28B H 1.150249 0.767031 0.818256 0.036 Uiso 1 1 calc R . . . .
C29 C 1.0087(8) 0.6755(5) 0.8017(4) 0.0265(17) Uani 1 1 d . . . . .
H29A H 1.099014 0.616301 0.806339 0.032 Uiso 1 1 calc R . . . .
H29B H 0.931047 0.681407 0.757426 0.032 Uiso 1 1 calc R . . . .
C30 C 0.9328(8) 0.6533(5) 0.8848(4) 0.0269(17) Uani 1 1 d . . . . .
H30A H 1.012800 0.640212 0.930294 0.032 Uiso 1 1 calc R . . . .
H30B H 0.891658 0.590220 0.897400 0.032 Uiso 1 1 calc R . . . .
C31 C 0.5286(8) 0.8348(5) 0.9585(4) 0.0147(18) Uani 1 1 d . . . . .
H31 H 0.573324 0.896583 0.950001 0.018 Uiso 1 1 calc R . . . .
C32 C 0.4337(9) 0.8189(6) 1.0353(4) 0.022(2) Uani 1 1 d . . . . .
H32A H 0.400139 0.752871 1.049091 0.027 Uiso 1 1 calc R . . . .
H32B H 0.501590 0.812886 1.083636 0.027 Uiso 1 1 calc R . . . .
C33 C 0.2896(8) 0.9080(6) 1.0212(5) 0.023(2) Uani 1 1 d . . . . .
H33A H 0.228014 0.892662 1.071005 0.028 Uiso 1 1 calc R . . . .
H33B H 0.323452 0.972635 1.013967 0.028 Uiso 1 1 calc R . . . .
C34 C 0.1867(8) 0.9248(5) 0.9452(4) 0.023(2) Uani 1 1 d . . . . .
H34A H 0.095589 0.984817 0.936851 0.028 Uiso 1 1 calc R . . . .
H34B H 0.145589 0.862310 0.954294 0.028 Uiso 1 1 calc R . . . .
C35 C 0.2787(8) 0.9457(6) 0.8669(4) 0.0270(19) Uani 1 1 d . . . . .
H35A H 0.209652 0.953832 0.818370 0.032 Uiso 1 1 calc R . . . .
H35B H 0.312099 1.011505 0.855093 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4213(8) 0.8578(5) 0.8787(5) 0.025(2) Uani 1 1 d . . . . .
H36A H 0.482905 0.875738 0.829099 0.030 Uiso 1 1 calc R . . . .
H36B H 0.386802 0.794257 0.883014 0.030 Uiso 1 1 calc R . . . .


_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
Pu1 Cl1 2.6331(17) 2_566 ?
Pu1 Cl1 2.6331(17) . ?
Pu1 O1 1.762(4) 2_566 ?
Pu1 O1 1.762(4) . ?
Pu1 O3 2.301(4) 2_566 ?
Pu1 O3 2.301(4) . ?
P1 O3 1.510(5) . ?
P1 C1 1.818(7) . ?
P1 C7 1.821(7) . ?
P1 C13 1.810(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.542(8) . ?
C1 C6 1.534(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.549(8) . ?
C7 C12 1.551(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.538(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.519(9) . ?
C13 C18 1.544(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.528(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Pu2 Cl2 2.6521(17) . ?
Pu2 Cl2 2.6521(17) 2_667 ?
Pu2 O2 1.742(4) 2_667 ?
Pu2 O2 1.742(4) . ?
Pu2 O4 2.281(5) 2_667 ?
Pu2 O4 2.281(5) . ?
P2 O4 1.503(5) . ?
P2 C19 1.796(7) . ?
P2 C25 1.825(7) . ?
P2 C31 1.820(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(8) . ?
C19 C24 1.545(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.545(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.491(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.506(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.538(9) . ?
C25 C30 1.530(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.519(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.522(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.517(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.527(9) . ?
C31 C36 1.557(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.515(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.505(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.501(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
Cl1 Pu1 Cl1 180.0 . 2_566 ?
O1 Pu1 Cl1 87.93(16) . . ?
O1 Pu1 Cl1 87.93(16) 2_566 2_566 ?
O1 Pu1 Cl1 92.07(16) . 2_566 ?
O1 Pu1 Cl1 92.07(16) 2_566 . ?
O1 Pu1 O1 180.0 . 2_566 ?
O1 Pu1 O3 90.08(19) . . ?
O1 Pu1 O3 89.92(19) . 2_566 ?
O1 Pu1 O3 89.91(19) 2_566 . ?
O1 Pu1 O3 90.09(19) 2_566 2_566 ?
O3 Pu1 Cl1 89.37(12) 2_566 2_566 ?
O3 Pu1 Cl1 89.37(12) . . ?
O3 Pu1 Cl1 90.63(12) . 2_566 ?
O3 Pu1 Cl1 90.63(12) 2_566 . ?
O3 Pu1 O3 180.0 2_566 . ?
O3 P1 C1 110.4(3) . . ?
O3 P1 C7 109.5(3) . . ?
O3 P1 C13 109.9(3) . . ?
C1 P1 C7 109.1(3) . . ?
C13 P1 C1 109.5(3) . . ?
C13 P1 C7 108.3(3) . . ?
P1 O3 Pu1 167.1(3) . . ?
P1 C1 H1 106.0 . . ?
C2 C1 P1 115.9(5) . . ?
C2 C1 H1 106.0 . . ?
C6 C1 P1 111.4(5) . . ?
C6 C1 H1 106.0 . . ?
C6 C1 C2 110.9(5) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.3(5) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.2(6) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.7(6) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.6(6) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 112.1(6) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P1 C7 H7 107.0 . . ?
C8 C7 P1 111.6(5) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C12 109.8(6) . . ?
C12 C7 P1 114.1(5) . . ?
C12 C7 H7 107.0 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.6(5) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.2(6) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.3(6) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 C7 111.3(5) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
P1 C13 H13 107.8 . . ?
C14 C13 P1 112.4(5) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C18 108.8(6) . . ?
C18 C13 P1 112.1(5) . . ?
C18 C13 H13 107.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.6(6) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.7(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.6(6) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.8(6) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C17 C18 C13 110.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
Cl2 Pu2 Cl2 180.0 2_667 . ?
O2 Pu2 Cl2 89.35(15) 2_667 2_667 ?
O2 Pu2 Cl2 89.35(15) . . ?
O2 Pu2 Cl2 90.65(15) 2_667 . ?
O2 Pu2 Cl2 90.65(15) . 2_667 ?
O2 Pu2 O2 180.0(4) 2_667 . ?
O2 Pu2 O4 89.80(18) 2_667 2_667 ?
O2 Pu2 O4 90.20(18) 2_667 . ?
O2 Pu2 O4 89.80(18) . . ?
O2 Pu2 O4 90.20(18) . 2_667 ?
O4 Pu2 Cl2 91.06(12) 2_667 . ?
O4 Pu2 Cl2 91.06(12) . 2_667 ?
O4 Pu2 Cl2 88.94(12) . . ?
O4 Pu2 Cl2 88.94(12) 2_667 2_667 ?
O4 Pu2 O4 180.00(12) . 2_667 ?
O4 P2 C19 109.2(3) . . ?
O4 P2 C25 108.7(3) . . ?
O4 P2 C31 109.4(3) . . ?
C19 P2 C25 110.5(4) . . ?
C19 P2 C31 111.0(3) . . ?
C31 P2 C25 108.1(3) . . ?
P2 O4 Pu2 172.2(3) . . ?
P2 C19 H19 105.9 . . ?
C20 C19 P2 111.8(5) . . ?
C20 C19 H19 105.9 . . ?
C20 C19 C24 110.5(6) . . ?
C24 C19 P2 116.0(5) . . ?
C24 C19 H19 105.9 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.2(6) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.3(6) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.7(6) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.4(6) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 C19 112.0(6) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
P2 C25 H25 106.1 . . ?
C26 C25 P2 113.6(5) . . ?
C26 C25 H25 106.1 . . ?
C30 C25 P2 112.5(4) . . ?
C30 C25 H25 106.1 . . ?
C30 C25 C26 111.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.6(6) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.5(6) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.7(6) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 111.9(6) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C29 C30 C25 109.9(5) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
P2 C31 H31 108.1 . . ?
C32 C31 P2 110.7(5) . . ?
C32 C31 H31 108.1 . . ?
C32 C31 C36 110.9(6) . . ?
C36 C31 P2 110.7(5) . . ?
C36 C31 H31 108.1 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.8(6) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.6(6) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.1(6) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.8(6) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 C31 112.2(6) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?

_olex2_exptl_crystal_mounting_method 
'From paratone on a microscope slide, onto a micromount.'
_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 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4846 65162 70953 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2800 0 64922 nmt 1.0200 -0.0682 0.0239 0.1537 0.9701 0.0101 -0.0096 0.0011
1.0008
3 0.2354 0 58478 nmt 0.9694 0.0696 -0.0219 0.8696 -0.9623 -0.0263 0.0089 0.0231
-1.0080

_twin_special_details            
;
Component 2 rotated by 5.7706° 
 around [0.01 0.31 0.95] (reciprocal) or [-0.01 0.06 1.00] (direct)
Component 3 rotated by 179.0377° 
 around [0.91 0.40 0.01] (reciprocal) or [1.00 0.04 -0.01] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjw91
_database_code_depnum_ccdc_archive 'CCDC 2101630'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Lab
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_LANL_internal_LA-UR             LA-UR-19-30804

_refine_special_details          
;
Inspection of the reflection data using the EwaldExplorer in the CrysAlisPro
software package revealed the presence of non-merohedral twinning. A solution
was determined using component 1 only, and refinement of component 1; or of
component 1 and 2 using a weighting scheme was investigated. The most
satisfactory model was obtained using data from component 1 only.
;

_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cgoodwin@lanl.gov
_chemical_name_common            
'uranyldinitrate bis(tricyclohexylphosphine oxide)'
_chemical_name_systematic        
'uraniumdioxodinitrato bis(tricyclohexylphosphine oxide)'
_chemical_formula_moiety         'C36 H66 N2 O10 P2 U'
_chemical_formula_sum            'C36 H66 N2 O10 P2 U'
_chemical_formula_weight         986.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         UO2(NO3)2(OPC18H51)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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5735(6)
_cell_length_b                   16.4438(10)
_cell_length_c                   14.6892(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.075(6)
_cell_angle_gamma                90
_cell_volume                     2017.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2290
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.350
_exptl_absorpt_coefficient_mu    4.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29371
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             996
_exptl_crystal_preparation       'By CJW.'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1389
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24252
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.27 185.07   0.40   20.00    --   28.00  73.71 -25.73  457
  2  ω      2.27 185.07   0.40   20.00    --   28.00  73.71  64.28  457
  3  ω      2.27 185.07   0.40   20.00    --   28.00  73.71 154.28  457
  4  ω      2.27 171.07   0.40   20.00    --   28.00  73.71-115.72  422
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0093099000
_diffrn_orient_matrix_UB_12      0.0423017000
_diffrn_orient_matrix_UB_13      0.0090583000
_diffrn_orient_matrix_UB_21      -0.0251954000
_diffrn_orient_matrix_UB_22      0.0080910000
_diffrn_orient_matrix_UB_23      -0.0485243000
_diffrn_orient_matrix_UB_31      -0.0806155000
_diffrn_orient_matrix_UB_32      0.0023277000
_diffrn_orient_matrix_UB_33      0.0043825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2562
_reflns_number_total             3807
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    ?
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.900
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0851
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.01843(10) Uani 1 2 d S T P . .
P1 P 0.30493(17) 0.52659(8) 0.70954(9) 0.0203(3) Uani 1 1 d . . . . .
O1 O 0.3139(4) 0.50416(19) 0.4182(2) 0.0241(8) Uani 1 1 d . . . . .
O2 O 0.3742(4) 0.51637(19) 0.6243(2) 0.0264(9) Uani 1 1 d . . . . .
O3 O 0.4073(5) 0.3692(2) 0.5633(2) 0.0320(10) Uani 1 1 d . . . . .
O4 O 0.5351(4) 0.3523(2) 0.4553(2) 0.0305(9) Uani 1 1 d . . . . .
O5 O 0.4414(5) 0.2457(2) 0.5161(2) 0.0390(10) Uani 1 1 d . . . . .
N1 N 0.4617(6) 0.3189(3) 0.5117(3) 0.0289(11) Uani 1 1 d . . . . .
C1 C 0.4623(6) 0.5380(3) 0.8142(3) 0.0237(12) Uani 1 1 d . . . . .
H1 H 0.409797 0.543035 0.868240 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5656(6) 0.6149(3) 0.8135(4) 0.0321(14) Uani 1 1 d . . . . .
H2A H 0.617674 0.612117 0.759862 0.039 Uiso 1 1 calc R . . . .
H2B H 0.495744 0.663543 0.805113 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6930(7) 0.6234(3) 0.9032(4) 0.0367(14) Uani 1 1 d . . . . .
H3A H 0.641122 0.631291 0.956311 0.044 Uiso 1 1 calc R . . . .
H3B H 0.759706 0.671786 0.899149 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7986(7) 0.5481(4) 0.9203(4) 0.0367(15) Uani 1 1 d . . . . .
H4A H 0.860054 0.544193 0.870931 0.044 Uiso 1 1 calc R . . . .
H4B H 0.876196 0.553631 0.981108 0.044 Uiso 1 1 calc R . . . .
C5 C 0.7027(7) 0.4706(4) 0.9207(4) 0.0322(14) Uani 1 1 d . . . . .
H5A H 0.653357 0.470985 0.975499 0.039 Uiso 1 1 calc R . . . .
H5B H 0.775556 0.423223 0.926846 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5718(7) 0.4618(4) 0.8317(4) 0.0324(13) Uani 1 1 d . . . . .
H6A H 0.506118 0.413250 0.836961 0.039 Uiso 1 1 calc R . . . .
H6B H 0.621585 0.453685 0.777844 0.039 Uiso 1 1 calc R . . . .
C7 C 0.1963(6) 0.4347(3) 0.7255(3) 0.0258(12) Uani 1 1 d . . . . .
H7 H 0.269798 0.388549 0.720597 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1544(7) 0.4253(3) 0.8222(4) 0.0305(13) Uani 1 1 d . . . . .
H8A H 0.253435 0.429705 0.871940 0.037 Uiso 1 1 calc R . . . .
H8B H 0.081583 0.469834 0.831115 0.037 Uiso 1 1 calc R . . . .
C9 C 0.0743(7) 0.3436(3) 0.8304(4) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.151749 0.299224 0.829093 0.041 Uiso 1 1 calc R . . . .
H9B H 0.041949 0.340978 0.890846 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0719(7) 0.3319(3) 0.7510(4) 0.0351(15) Uani 1 1 d . . . . .
H10A H -0.153553 0.373177 0.756201 0.042 Uiso 1 1 calc R . . . .
H10B H -0.118476 0.277536 0.756658 0.042 Uiso 1 1 calc R . . . .
C11 C -0.0311(7) 0.3393(3) 0.6555(4) 0.0340(14) Uani 1 1 d . . . . .
H11A H -0.129968 0.334205 0.605621 0.041 Uiso 1 1 calc R . . . .
H11B H 0.042645 0.294931 0.647364 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0477(6) 0.4216(3) 0.6476(4) 0.0305(13) Uani 1 1 d . . . . .
H12A H 0.077827 0.424952 0.586470 0.037 Uiso 1 1 calc R . . . .
H12B H -0.030428 0.465466 0.649829 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1827(6) 0.6190(3) 0.6943(3) 0.0232(12) Uani 1 1 d . . . . .
H13 H 0.260084 0.665237 0.700096 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0862(6) 0.6342(3) 0.7688(3) 0.0265(13) Uani 1 1 d . . . . .
H14A H 0.006661 0.590171 0.766431 0.032 Uiso 1 1 calc R . . . .
H14B H 0.159036 0.633683 0.831557 0.032 Uiso 1 1 calc R . . . .
C15 C -0.0002(7) 0.7162(3) 0.7526(4) 0.0374(15) Uani 1 1 d . . . . .
H15A H -0.067525 0.723149 0.798684 0.045 Uiso 1 1 calc R . . . .
H15B H 0.079755 0.760614 0.762233 0.045 Uiso 1 1 calc R . . . .
C16 C -0.1054(6) 0.7217(3) 0.6538(3) 0.0282(13) Uani 1 1 d . . . . .
H16A H -0.191717 0.680588 0.646338 0.034 Uiso 1 1 calc R . . . .
H16B H -0.156147 0.776099 0.644596 0.034 Uiso 1 1 calc R . . . .
C17 C -0.0100(6) 0.7079(3) 0.5803(4) 0.0301(13) Uani 1 1 d . . . . .
H17A H 0.070141 0.751845 0.583751 0.036 Uiso 1 1 calc R . . . .
H17B H -0.082471 0.709483 0.517422 0.036 Uiso 1 1 calc R . . . .
C18 C 0.0753(6) 0.6255(3) 0.5952(3) 0.0292(13) Uani 1 1 d . . . . .
H18A H 0.141468 0.618615 0.548583 0.035 Uiso 1 1 calc R . . . .
H18B H -0.005417 0.581431 0.585651 0.035 Uiso 1 1 calc R . . . .


_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 O1 1.768(3) 3_666 ?
U1 O1 1.768(3) . ?
U1 O2 2.336(4) 3_666 ?
U1 O2 2.336(4) . ?
U1 O3 2.541(4) . ?
U1 O3 2.541(4) 3_666 ?
U1 O4 2.552(4) . ?
U1 O4 2.552(4) 3_666 ?
P1 O2 1.512(4) . ?
P1 C1 1.812(5) . ?
P1 C7 1.818(5) . ?
P1 C13 1.831(5) . ?
O3 N1 1.279(5) . ?
O4 N1 1.272(6) . ?
O5 N1 1.220(6) . ?
C1 C2 1.546(7) . ?
C1 C6 1.551(8) . ?
C2 C3 1.516(7) . ?
C3 C4 1.521(8) . ?
C4 C5 1.517(9) . ?
C5 C6 1.525(7) . ?
C7 C8 1.548(6) . ?
C7 C12 1.523(7) . ?
C8 C9 1.525(7) . ?
C9 C10 1.519(8) . ?
C10 C11 1.526(7) . ?
C11 C12 1.529(7) . ?
C13 C14 1.534(6) . ?
C13 C18 1.541(7) . ?
C14 C15 1.530(7) . ?
C15 C16 1.529(7) . ?
C16 C17 1.512(7) . ?
C17 C18 1.531(7) . ?

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
O1 U1 O1 180.0 3_666 . ?
O1 U1 O2 88.76(15) . 3_666 ?
O1 U1 O2 91.24(15) . . ?
O1 U1 O2 91.24(15) 3_666 3_666 ?
O1 U1 O2 88.76(15) 3_666 . ?
O1 U1 O3 91.57(14) 3_666 . ?
O1 U1 O3 91.57(14) . 3_666 ?
O1 U1 O3 88.43(14) . . ?
O1 U1 O3 88.43(14) 3_666 3_666 ?
O1 U1 O4 89.86(13) 3_666 . ?
O1 U1 O4 89.85(13) . 3_666 ?
O1 U1 O4 90.14(13) 3_666 3_666 ?
O1 U1 O4 90.15(13) . . ?
O2 U1 O2 180.0 3_666 . ?
O2 U1 O3 115.24(11) 3_666 . ?
O2 U1 O3 115.24(11) . 3_666 ?
O2 U1 O3 64.76(11) . . ?
O2 U1 O3 64.76(11) 3_666 3_666 ?
O2 U1 O4 65.61(11) . 3_666 ?
O2 U1 O4 114.39(11) 3_666 3_666 ?
O2 U1 O4 65.61(11) 3_666 . ?
O2 U1 O4 114.39(11) . . ?
O3 U1 O3 180.00(9) . 3_666 ?
O3 U1 O4 130.28(12) 3_666 . ?
O3 U1 O4 49.72(12) . . ?
O3 U1 O4 130.28(12) . 3_666 ?
O3 U1 O4 49.72(12) 3_666 3_666 ?
O4 U1 O4 180.0 . 3_666 ?
O2 P1 C1 111.0(2) . . ?
O2 P1 C7 108.9(2) . . ?
O2 P1 C13 108.2(2) . . ?
C1 P1 C7 106.3(2) . . ?
C1 P1 C13 108.3(2) . . ?
C7 P1 C13 114.2(3) . . ?
P1 O2 U1 175.8(2) . . ?
N1 O3 U1 98.2(3) . . ?
N1 O4 U1 97.9(3) . . ?
O4 N1 O3 114.1(5) . . ?
O5 N1 O3 122.0(5) . . ?
O5 N1 O4 123.9(5) . . ?
C2 C1 P1 113.3(4) . . ?
C2 C1 C6 109.6(5) . . ?
C6 C1 P1 111.3(4) . . ?
C3 C2 C1 111.7(4) . . ?
C2 C3 C4 110.7(5) . . ?
C5 C4 C3 112.4(5) . . ?
C4 C5 C6 111.7(5) . . ?
C5 C6 C1 111.5(5) . . ?
C8 C7 P1 115.7(4) . . ?
C12 C7 P1 112.7(4) . . ?
C12 C7 C8 110.3(5) . . ?
C9 C8 C7 111.2(4) . . ?
C10 C9 C8 111.1(5) . . ?
C9 C10 C11 112.0(5) . . ?
C10 C11 C12 109.7(4) . . ?
C7 C12 C11 112.2(5) . . ?
C14 C13 P1 115.8(4) . . ?
C14 C13 C18 111.0(4) . . ?
C18 C13 P1 112.1(3) . . ?
C15 C14 C13 110.7(4) . . ?
C16 C15 C14 111.1(4) . . ?
C17 C16 C15 111.8(4) . . ?
C16 C17 C18 110.4(4) . . ?
C17 C18 C13 111.2(4) . . ?

_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 3.114
_oxdiff_exptl_absorpt_empirical_full_min 0.547
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5063 16612 11874 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4937 0 11874 nmt -0.9991 0.0001 0.0002 0.4414 -0.1400 1.1389 0.4419 0.8618
0.1395

_twin_special_details            
;
Component 2 rotated by 179.9895° 
 around [-0.00 0.71 0.71] (reciprocal) or [0.30 0.58 0.76] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjw92
_database_code_depnum_ccdc_archive 'CCDC 2101628'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Lab
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_LANL_internal_LA-UR             LA-UR-19-30804

_audit_creation_date             2019-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cgoodwin@lanl.gov
_chemical_name_common            
'uranyldichloride bis(tricyclyhexylphosphine oxide)'
_chemical_name_systematic        
'uraniumdioxodicholoro bis(tricyclyhexylphosphine oxide)'
_chemical_formula_moiety         'C36 H66 Cl2 O4 P2 U'
_chemical_formula_sum            'C36 H66 Cl2 O4 P2 U'
_chemical_formula_weight         933.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         UO2Cl2(OPC18H33)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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7605(2)
_cell_length_b                   14.1151(4)
_cell_length_c                   17.1633(5)
_cell_angle_alpha                69.441(3)
_cell_angle_beta                 89.371(2)
_cell_angle_gamma                77.147(2)
_cell_volume                     1932.13(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20552
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5090
_cell_measurement_theta_min      2.4520
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48320
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             940
_exptl_crystal_preparation       'By CJW.'
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35033
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00 129.70   1.30   10.00    --  -10.78  73.71 -25.73  119
  2  ω    -25.00 129.70   1.30   10.00    --  -10.78  73.71 118.28  119
  3  ω    -25.00 129.70   1.30   10.00    --  -10.78  73.71 -97.73  119
  4  ω    -25.00 129.70   1.30   10.00    --  -10.78  73.71  46.27  119
  5  ω    -25.00 129.70   1.30   10.00    --  -10.78  73.71-169.72  119
  6  φ    -25.73 333.08   1.30   10.00 -25.00 -10.78  73.71    --   276
  7  φ    -25.73 242.08   1.30   10.00 132.00 -10.78  73.71    --   206
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036166000
_diffrn_orient_matrix_UB_12      -0.0117314000
_diffrn_orient_matrix_UB_13      -0.0367799000
_diffrn_orient_matrix_UB_21      -0.0185538000
_diffrn_orient_matrix_UB_22      0.0539147000
_diffrn_orient_matrix_UB_23      -0.0243118000
_diffrn_orient_matrix_UB_31      0.0810980000
_diffrn_orient_matrix_UB_32      -0.0014202000
_diffrn_orient_matrix_UB_33      -0.0038602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5257
_reflns_number_total             7307
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.910
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          
'C9 was refined to be approximately isotropic (ISOR).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 1.000000 0.01245(6) Uani 1 2 d S T P . .
Cl1 Cl 0.24182(13) 0.64682(9) 0.93032(7) 0.0246(3) Uani 1 1 d . . . . .
P1 P 0.70089(13) 0.71532(9) 0.99168(7) 0.0137(2) Uani 1 1 d . . . . .
O1 O 0.4428(4) 0.5030(2) 1.09787(17) 0.0206(7) Uani 1 1 d . . . . .
O3 O 0.6364(3) 0.6254(2) 0.98818(17) 0.0158(7) Uani 1 1 d . . . . .
C1 C 0.5377(5) 0.8247(3) 0.9839(3) 0.0151(10) Uani 1 1 d . . . . .
H1 H 0.582423 0.882368 0.987712 0.018 Uiso 1 1 calc R . . . .
C2 C 0.4307(5) 0.7961(3) 1.0559(3) 0.0196(11) Uani 1 1 d . . . . .
H2A H 0.387678 0.737471 1.054586 0.023 Uiso 1 1 calc R . . . .
H2B H 0.493035 0.773289 1.109738 0.023 Uiso 1 1 calc R . . . .
C3 C 0.2952(5) 0.8890(4) 1.0494(3) 0.0244(11) Uani 1 1 d . . . . .
H3A H 0.224342 0.866897 1.094138 0.029 Uiso 1 1 calc R . . . .
H3B H 0.337850 0.944338 1.057742 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2025(5) 0.9322(4) 0.9654(3) 0.0242(11) Uani 1 1 d . . . . .
H4A H 0.147989 0.880094 0.960173 0.029 Uiso 1 1 calc R . . . .
H4B H 0.121897 0.995383 0.961706 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3083(5) 0.9591(3) 0.8944(3) 0.0216(11) Uani 1 1 d . . . . .
H5A H 0.354199 1.016428 0.896094 0.026 Uiso 1 1 calc R . . . .
H5B H 0.245293 0.983468 0.840534 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4403(5) 0.8654(3) 0.8997(2) 0.0160(10) Uani 1 1 d . . . . .
H6A H 0.508996 0.885734 0.853508 0.019 Uiso 1 1 calc R . . . .
H6B H 0.395191 0.809547 0.894042 0.019 Uiso 1 1 calc R . . . .
C7 C 0.8138(5) 0.6758(3) 1.0904(3) 0.0169(10) Uani 1 1 d . . . . .
H7 H 0.738032 0.661953 1.134739 0.020 Uiso 1 1 calc R . . . .
C8 C 0.8900(6) 0.7588(3) 1.1010(3) 0.0214(11) Uani 1 1 d . . . . .
H8A H 0.964938 0.776074 1.057555 0.026 Uiso 1 1 calc R . . . .
H8B H 0.807811 0.822844 1.093091 0.026 Uiso 1 1 calc R . . . .
C9 C 0.9762(6) 0.7225(3) 1.1866(3) 0.0228(11) Uani 1 1 d . U . . .
H9A H 1.028454 0.776615 1.189650 0.027 Uiso 1 1 calc R . . . .
H9B H 0.899511 0.712720 1.229914 0.027 Uiso 1 1 calc R . . . .
C10 C 1.0981(6) 0.6210(4) 1.2040(3) 0.0260(11) Uani 1 1 d . . . . .
H10A H 1.181252 0.632380 1.164575 0.031 Uiso 1 1 calc R . . . .
H10B H 1.147392 0.597054 1.261363 0.031 Uiso 1 1 calc R . . . .
C11 C 1.0229(6) 0.5387(4) 1.1948(3) 0.0268(12) Uani 1 1 d . . . . .
H11A H 0.947154 0.522844 1.238041 0.032 Uiso 1 1 calc R . . . .
H11B H 1.104947 0.474203 1.204141 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9376(5) 0.5729(3) 1.1086(3) 0.0217(11) Uani 1 1 d . . . . .
H12A H 0.885725 0.518226 1.106306 0.026 Uiso 1 1 calc R . . . .
H12B H 1.014569 0.582066 1.065440 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8267(5) 0.7538(3) 0.9068(2) 0.0143(10) Uani 1 1 d . . . . .
H13 H 0.934649 0.710012 0.928256 0.017 Uiso 1 1 calc R . . . .
C14 C 0.8397(5) 0.8682(3) 0.8794(3) 0.0177(10) Uani 1 1 d . . . . .
H14A H 0.734413 0.915036 0.859717 0.021 Uiso 1 1 calc R . . . .
H14B H 0.878907 0.881009 0.927836 0.021 Uiso 1 1 calc R . . . .
C15 C 0.9504(5) 0.8924(3) 0.8100(3) 0.0203(11) Uani 1 1 d . . . . .
H15A H 0.949934 0.967313 0.790514 0.024 Uiso 1 1 calc R . . . .
H15B H 1.058527 0.852313 0.832128 0.024 Uiso 1 1 calc R . . . .
C16 C 0.9036(6) 0.8656(4) 0.7368(3) 0.0246(11) Uani 1 1 d . . . . .
H16A H 0.981141 0.879096 0.694248 0.030 Uiso 1 1 calc R . . . .
H16B H 0.799941 0.910688 0.710981 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8953(6) 0.7522(3) 0.7644(3) 0.0218(11) Uani 1 1 d . . . . .
H17A H 1.001078 0.706941 0.785666 0.026 Uiso 1 1 calc R . . . .
H17B H 0.860478 0.737639 0.715948 0.026 Uiso 1 1 calc R . . . .
C18 C 0.7813(5) 0.7273(3) 0.8326(3) 0.0184(10) Uani 1 1 d . . . . .
H18A H 0.673645 0.767606 0.809712 0.022 Uiso 1 1 calc R . . . .
H18B H 0.781763 0.652379 0.851506 0.022 Uiso 1 1 calc R . . . .
U2 U 0.000000 0.500000 0.500000 0.01260(6) Uani 1 2 d S T P . .
Cl2 Cl 0.23683(14) 0.40909(9) 0.43200(7) 0.0274(3) Uani 1 1 d . . . . .
P2 P 0.19483(13) 0.72216(9) 0.47483(7) 0.0126(2) Uani 1 1 d . . . . .
O2 O 0.0952(4) 0.4264(2) 0.60014(18) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.1292(3) 0.6272(2) 0.48837(17) 0.0143(7) Uani 1 1 d . . . . .
C19 C 0.3001(5) 0.7449(3) 0.3807(2) 0.0143(10) Uani 1 1 d . . . . .
H19 H 0.223750 0.751503 0.335103 0.017 Uiso 1 1 calc R . . . .
C20 C 0.4360(5) 0.6532(3) 0.3865(3) 0.0204(11) Uani 1 1 d . . . . .
H20A H 0.396650 0.589014 0.400586 0.024 Uiso 1 1 calc R . . . .
H20B H 0.514793 0.642753 0.431415 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5134(6) 0.6734(3) 0.3029(3) 0.0223(11) Uani 1 1 d . . . . .
H21A H 0.604409 0.614953 0.308483 0.027 Uiso 1 1 calc R . . . .
H21B H 0.437188 0.677257 0.259164 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5678(5) 0.7743(4) 0.2772(3) 0.0239(11) Uani 1 1 d . . . . .
H22A H 0.613690 0.786859 0.222544 0.029 Uiso 1 1 calc R . . . .
H22B H 0.650376 0.768397 0.318709 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4318(5) 0.8654(4) 0.2710(3) 0.0237(11) Uani 1 1 d . . . . .
H23A H 0.353108 0.874718 0.226354 0.028 Uiso 1 1 calc R . . . .
H23B H 0.470605 0.929842 0.255883 0.028 Uiso 1 1 calc R . . . .
C24 C 0.3545(5) 0.8475(3) 0.3532(3) 0.0198(10) Uani 1 1 d . . . . .
H24A H 0.263085 0.906148 0.346688 0.024 Uiso 1 1 calc R . . . .
H24B H 0.430101 0.845060 0.396753 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3238(5) 0.6995(3) 0.5644(3) 0.0168(10) Uani 1 1 d . . . . .
H25 H 0.428657 0.661024 0.555151 0.020 Uiso 1 1 calc R . . . .
C26 C 0.2716(5) 0.6272(3) 0.6441(2) 0.0190(10) Uani 1 1 d . . . . .
H26A H 0.166840 0.661384 0.655670 0.023 Uiso 1 1 calc R . . . .
H26B H 0.262561 0.562409 0.636220 0.023 Uiso 1 1 calc R . . . .
C27 C 0.3878(6) 0.6004(4) 0.7181(3) 0.0286(12) Uani 1 1 d . . . . .
H27A H 0.489772 0.559831 0.709231 0.034 Uiso 1 1 calc R . . . .
H27B H 0.348387 0.556893 0.769441 0.034 Uiso 1 1 calc R . . . .
C28 C 0.4112(6) 0.6995(4) 0.7291(3) 0.0287(12) Uani 1 1 d . . . . .
H28A H 0.311006 0.737032 0.742596 0.034 Uiso 1 1 calc R . . . .
H28B H 0.489869 0.680449 0.776290 0.034 Uiso 1 1 calc R . . . .
C29 C 0.4660(5) 0.7700(4) 0.6508(3) 0.0221(11) Uani 1 1 d . . . . .
H29A H 0.570347 0.734610 0.639914 0.026 Uiso 1 1 calc R . . . .
H29B H 0.476704 0.834307 0.659060 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3506(5) 0.7984(3) 0.5759(2) 0.0177(10) Uani 1 1 d . . . . .
H30A H 0.392223 0.841100 0.524997 0.021 Uiso 1 1 calc R . . . .
H30B H 0.249332 0.840401 0.584145 0.021 Uiso 1 1 calc R . . . .
C31 C 0.0329(5) 0.8346(3) 0.4576(2) 0.0131(9) Uani 1 1 d . . . . .
H31 H 0.077363 0.896846 0.448283 0.016 Uiso 1 1 calc R . . . .
C32 C -0.0624(5) 0.8190(3) 0.5352(2) 0.0151(10) Uani 1 1 d . . . . .
H32A H 0.005196 0.813967 0.582988 0.018 Uiso 1 1 calc R . . . .
H32B H -0.095945 0.752807 0.549407 0.018 Uiso 1 1 calc R . . . .
C33 C -0.2084(5) 0.9092(3) 0.5208(3) 0.0188(10) Uani 1 1 d . . . . .
H33A H -0.270387 0.894283 0.570458 0.023 Uiso 1 1 calc R . . . .
H33B H -0.175095 0.974337 0.512778 0.023 Uiso 1 1 calc R . . . .
C34 C -0.3094(5) 0.9229(4) 0.4446(3) 0.0213(11) Uani 1 1 d . . . . .
H34A H -0.401137 0.982043 0.435506 0.026 Uiso 1 1 calc R . . . .
H34B H -0.348750 0.859429 0.454486 0.026 Uiso 1 1 calc R . . . .
C35 C -0.2169(5) 0.9431(4) 0.3671(3) 0.0240(11) Uani 1 1 d . . . . .
H35A H -0.184184 1.009322 0.354793 0.029 Uiso 1 1 calc R . . . .
H35B H -0.284833 0.949925 0.318783 0.029 Uiso 1 1 calc R . . . .
C36 C -0.0720(5) 0.8547(3) 0.3795(3) 0.0200(10) Uani 1 1 d . . . . .
H36A H -0.010455 0.872198 0.329824 0.024 Uiso 1 1 calc R . . . .
H36B H -0.105612 0.790405 0.384713 0.024 Uiso 1 1 calc R . . . .


_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 Cl1 2.6597(11) . ?
U1 Cl1 2.6597(11) 2_667 ?
U1 O1 1.760(3) 2_667 ?
U1 O1 1.760(3) . ?
U1 O3 2.299(3) 2_667 ?
U1 O3 2.299(3) . ?
P1 O3 1.519(3) . ?
P1 C1 1.823(4) . ?
P1 C7 1.814(4) . ?
P1 C13 1.819(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.536(6) . ?
C1 C6 1.540(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.532(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.533(6) . ?
C7 C12 1.541(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.521(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.547(5) . ?
C13 C18 1.526(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.528(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
U2 Cl2 2.6698(11) 2_566 ?
U2 Cl2 2.6697(11) . ?
U2 O2 1.767(3) . ?
U2 O2 1.767(3) 2_566 ?
U2 O4 2.279(3) 2_566 ?
U2 O4 2.279(3) . ?
P2 O4 1.517(3) . ?
P2 C19 1.816(4) . ?
P2 C25 1.809(4) . ?
P2 C31 1.816(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(6) . ?
C19 C24 1.540(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.541(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(6) . ?
C25 C30 1.545(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.532(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.512(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.539(5) . ?
C31 C36 1.538(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.542(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.524(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
Cl1 U1 Cl1 180.0 2_667 . ?
O1 U1 Cl1 88.43(10) 2_667 2_667 ?
O1 U1 Cl1 88.43(10) . . ?
O1 U1 Cl1 91.57(10) 2_667 . ?
O1 U1 Cl1 91.57(10) . 2_667 ?
O1 U1 O1 180.0 2_667 . ?
O1 U1 O3 90.18(12) 2_667 . ?
O1 U1 O3 89.82(12) 2_667 2_667 ?
O1 U1 O3 89.82(12) . . ?
O1 U1 O3 90.18(12) . 2_667 ?
O3 U1 Cl1 89.68(8) 2_667 . ?
O3 U1 Cl1 89.68(8) . 2_667 ?
O3 U1 Cl1 90.32(8) . . ?
O3 U1 Cl1 90.32(8) 2_667 2_667 ?
O3 U1 O3 180.0 2_667 . ?
O3 P1 C1 109.11(19) . . ?
O3 P1 C7 109.45(18) . . ?
O3 P1 C13 110.24(18) . . ?
C7 P1 C1 108.83(19) . . ?
C7 P1 C13 109.2(2) . . ?
C13 P1 C1 109.96(19) . . ?
P1 O3 U1 167.99(18) . . ?
P1 C1 H1 107.9 . . ?
C2 C1 P1 111.6(3) . . ?
C2 C1 H1 107.9 . . ?
C2 C1 C6 109.8(4) . . ?
C6 C1 P1 111.7(3) . . ?
C6 C1 H1 107.9 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.1(4) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.7(4) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.4(4) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.5(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 C1 110.1(3) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P1 C7 H7 106.4 . . ?
C8 C7 P1 114.8(3) . . ?
C8 C7 H7 106.4 . . ?
C8 C7 C12 110.2(4) . . ?
C12 C7 P1 112.2(3) . . ?
C12 C7 H7 106.4 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.0(4) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(4) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.5(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.3(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 C7 110.5(4) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
P1 C13 H13 106.2 . . ?
C14 C13 P1 114.6(3) . . ?
C14 C13 H13 106.2 . . ?
C18 C13 P1 111.4(3) . . ?
C18 C13 H13 106.2 . . ?
C18 C13 C14 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.9(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.8(4) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.9(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C18 C17 111.0(4) . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
Cl2 U2 Cl2 180.0 . 2_566 ?
O2 U2 Cl2 89.76(10) 2_566 2_566 ?
O2 U2 Cl2 89.76(10) . . ?
O2 U2 Cl2 90.24(10) . 2_566 ?
O2 U2 Cl2 90.24(10) 2_566 . ?
O2 U2 O2 180.0 . 2_566 ?
O2 U2 O4 89.78(12) 2_566 . ?
O2 U2 O4 89.78(12) . 2_566 ?
O2 U2 O4 90.22(12) 2_566 2_566 ?
O2 U2 O4 90.22(12) . . ?
O4 U2 Cl2 91.11(7) 2_566 . ?
O4 U2 Cl2 88.89(7) . . ?
O4 U2 Cl2 88.90(7) 2_566 2_566 ?
O4 U2 Cl2 91.11(7) . 2_566 ?
O4 U2 O4 180.0 . 2_566 ?
O4 P2 C19 108.01(18) . . ?
O4 P2 C25 109.49(18) . . ?
O4 P2 C31 108.94(19) . . ?
C25 P2 C19 111.1(2) . . ?
C25 P2 C31 111.46(19) . . ?
C31 P2 C19 107.81(19) . . ?
P2 O4 U2 172.31(19) . . ?
P2 C19 H19 106.4 . . ?
C20 C19 P2 112.6(3) . . ?
C20 C19 H19 106.4 . . ?
C20 C19 C24 111.2(4) . . ?
C24 C19 P2 113.3(3) . . ?
C24 C19 H19 106.4 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.4(4) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.0(4) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.9(4) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.1(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 C19 110.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
P2 C25 H25 106.2 . . ?
C26 C25 P2 111.1(3) . . ?
C26 C25 H25 106.2 . . ?
C26 C25 C30 111.2(3) . . ?
C30 C25 P2 115.3(3) . . ?
C30 C25 H25 106.2 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.1(4) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(4) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(4) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.1(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 C25 110.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
P2 C31 H31 108.3 . . ?
C32 C31 P2 110.1(3) . . ?
C32 C31 H31 108.3 . . ?
C36 C31 P2 110.6(3) . . ?
C36 C31 H31 108.3 . . ?
C36 C31 C32 111.1(4) . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 111.8(3) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.4(3) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(4) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.0(4) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 C31 112.1(4) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?

_olex2_exptl_crystal_mounting_method 
'From paratone on a microscope slide, onto a micromount.'
_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 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.733
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_save_c
_database_code_depnum_ccdc_archive 'CCDC 2101629'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Lab
United States of America
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'uranyldichloride bis(triphenylphosphine oxide)'
_chemical_name_systematic        
'uraniumdioxodicholoro bis(triphenylphosphine oxide)'
_chemical_formula_moiety         'C36 H30 Cl2 O4 P2 U'
_chemical_formula_sum            'C36 H30 Cl2 O4 P2 U'
_chemical_formula_weight         897.47
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0387(6)
_cell_length_b                   18.6540(11)
_cell_length_c                   10.7043(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.802(2)
_cell_angle_gamma                90
_cell_volume                     1773.12(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.556
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.444
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_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_coef       .
_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_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.033
_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
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_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 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_
_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 . . ?

_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id cjw95
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.945(7)
2 0.055(7)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
