#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:26:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4350377
loop_
_publ_author_name
'Kannan, Shanmugaperumal'
'Moody, Morgan A.'
'Barnes, Charles L.'
'Duval, Paul B.'
_publ_section_title
;
 Fluoride abstraction and reversible photochemical reduction of cationic
 uranyl(VI) phosphine oxide complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9206
_journal_page_last               9212
_journal_paper_doi               10.1021/ic060742e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C80 H82 B2 Cl4 F10 O10 P6 U2'
_chemical_formula_weight         2218.76
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.85
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5921(3)
_cell_length_b                   23.7360(6)
_cell_length_c                   13.6304(3)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     4387.54(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31089
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+8.6122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                8252
_reflns_number_total             9626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060742esi20060501_040650.cif
_cod_data_source_block           Kannan34
_cod_original_cell_volume        4387.52(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350377
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.889865(7) 0.503178(4) 0.398675(7) 0.01793(4) Uani 1 1 d .
Cl1 Cl 0.25962(13) 0.89346(7) 0.24451(12) 0.0862(5) Uani 1 1 d .
P1 P 0.89530(6) 0.65040(3) 0.33230(6) 0.02557(17) Uani 1 1 d .
F1 F 1.03254(13) 0.54466(7) 0.46661(13) 0.0255(4) Uani 1 1 d .
O1 O 0.90924(17) 0.58844(9) 0.30985(15) 0.0250(5) Uani 1 1 d .
C1 C 0.9394(3) 0.66895(16) 0.4536(3) 0.0406(9) Uani 1 1 d .
H1A H 0.8986 0.6507 0.5010 0.061 Uiso 1 1 calc R
H1B H 0.9361 0.7099 0.4615 0.061 Uiso 1 1 calc R
H1C H 1.0079 0.6564 0.4653 0.061 Uiso 1 1 calc R
B1 B 0.3505(4) 0.69047(17) 0.0862(3) 0.0386(10) Uani 1 1 d .
Cl2 Cl 0.44724(12) 0.84343(6) 0.31685(15) 0.0939(5) Uani 1 1 d .
P2 P 0.74094(6) 0.45807(3) 0.18297(6) 0.02262(16) Uani 1 1 d .
F2 F 0.3496(2) 0.64638(11) 0.15178(18) 0.0635(7) Uani 1 1 d .
O2 O 0.76478(17) 0.49724(9) 0.26948(16) 0.0240(4) Uani 1 1 d .
C2 C 0.9602(3) 0.69234(15) 0.2481(3) 0.0368(8) Uani 1 1 d .
P3 P 0.73804(6) 0.40456(3) 0.52800(6) 0.02395(17) Uani 1 1 d .
F3 F 0.4413(2) 0.69419(12) 0.0474(2) 0.0686(8) Uani 1 1 d .
O3 O 0.79170(16) 0.42559(9) 0.44109(15) 0.0249(5) Uani 1 1 d .
C3 C 1.0142(3) 0.66623(18) 0.1778(3) 0.0454(10) Uani 1 1 d .
H3 H 1.0172 0.6263 0.1747 0.054 Uiso 1 1 calc R
F4 F 0.3306(2) 0.74054(11) 0.1319(2) 0.0672(8) Uani 1 1 d .
O4 O 0.96269(16) 0.46320(9) 0.32064(16) 0.0253(5) Uani 1 1 d .
C4 C 1.0638(4) 0.6986(2) 0.1119(4) 0.0669(14) Uani 1 1 d .
H4 H 1.1011 0.6808 0.0642 0.080 Uiso 1 1 calc R
F5 F 0.28015(19) 0.68133(9) 0.00884(17) 0.0499(6) Uani 1 1 d .
O5 O 0.81953(16) 0.54408(9) 0.47730(16) 0.0261(5) Uani 1 1 d .
C5 C 1.0590(5) 0.7563(2) 0.1159(5) 0.0812(18) Uani 1 1 d .
H5 H 1.0925 0.7782 0.0702 0.097 Uiso 1 1 calc R
C6 C 1.0060(5) 0.7829(2) 0.1855(5) 0.090(2) Uani 1 1 d .
H6 H 1.0028 0.8228 0.1873 0.108 Uiso 1 1 calc R
C7 C 0.9574(4) 0.75094(18) 0.2529(4) 0.0680(16) Uani 1 1 d .
H7 H 0.9225 0.7691 0.3020 0.082 Uiso 1 1 calc R
C8 C 0.7681(3) 0.67063(13) 0.3139(2) 0.0281(7) Uani 1 1 d .
C9 C 0.7304(3) 0.71555(16) 0.3656(3) 0.0411(9) Uani 1 1 d .
H9 H 0.7698 0.7333 0.4168 0.049 Uiso 1 1 calc R
C10 C 0.6352(3) 0.73408(17) 0.3420(3) 0.0484(10) Uani 1 1 d .
H10 H 0.6101 0.7651 0.3765 0.058 Uiso 1 1 calc R
C11 C 0.5762(3) 0.70799(16) 0.2690(3) 0.0439(9) Uani 1 1 d .
H11 H 0.5110 0.7211 0.2531 0.053 Uiso 1 1 calc R
C12 C 0.6127(3) 0.66257(16) 0.2190(3) 0.0404(9) Uani 1 1 d .
H12 H 0.5722 0.6441 0.1694 0.048 Uiso 1 1 calc R
C13 C 0.7083(3) 0.64393(15) 0.2414(3) 0.0339(8) Uani 1 1 d .
H13 H 0.7331 0.6128 0.2069 0.041 Uiso 1 1 calc R
C14 C 0.7755(3) 0.38665(14) 0.2081(3) 0.0340(8) Uani 1 1 d .
H14A H 0.8463 0.3848 0.2267 0.051 Uiso 1 1 calc R
H14B H 0.7605 0.3637 0.1492 0.051 Uiso 1 1 calc R
H14C H 0.7386 0.3723 0.2621 0.051 Uiso 1 1 calc R
C15 C 0.8031(2) 0.48050(14) 0.0773(2) 0.0264(7) Uani 1 1 d .
C16 C 0.8523(3) 0.53224(15) 0.0789(2) 0.0313(7) Uani 1 1 d .
H16 H 0.8552 0.5547 0.1367 0.038 Uiso 1 1 calc R
C17 C 0.8967(3) 0.55065(16) -0.0038(3) 0.0385(8) Uani 1 1 d .
H17 H 0.9296 0.5860 -0.0030 0.046 Uiso 1 1 calc R
C18 C 0.8933(3) 0.51777(19) -0.0873(3) 0.0416(9) Uani 1 1 d .
H18 H 0.9239 0.5304 -0.1440 0.050 Uiso 1 1 calc R
C19 C 0.8451(3) 0.46618(18) -0.0887(3) 0.0415(9) Uani 1 1 d .
H19 H 0.8432 0.4436 -0.1463 0.050 Uiso 1 1 calc R
C20 C 0.8001(3) 0.44747(16) -0.0071(3) 0.0352(8) Uani 1 1 d .
H20 H 0.7671 0.4122 -0.0086 0.042 Uiso 1 1 calc R
C21 C 0.6104(2) 0.45961(14) 0.1511(2) 0.0259(7) Uani 1 1 d .
C22 C 0.5573(3) 0.50773(15) 0.1700(3) 0.0359(8) Uani 1 1 d .
H22 H 0.5894 0.5387 0.2026 0.043 Uiso 1 1 calc R
C23 C 0.4576(3) 0.51085(18) 0.1417(3) 0.0448(10) Uani 1 1 d .
H23 H 0.4215 0.5441 0.1539 0.054 Uiso 1 1 calc R
C24 C 0.4107(3) 0.4649(2) 0.0953(3) 0.0463(10) Uani 1 1 d .
H24 H 0.3422 0.4665 0.0767 0.056 Uiso 1 1 calc R
C25 C 0.4631(3) 0.4177(2) 0.0767(3) 0.0505(11) Uani 1 1 d .
H25 H 0.4307 0.3867 0.0445 0.061 Uiso 1 1 calc R
C26 C 0.5626(3) 0.41412(17) 0.1037(3) 0.0378(8) Uani 1 1 d .
H26 H 0.5983 0.3809 0.0902 0.045 Uiso 1 1 calc R
C27 C 0.7718(3) 0.44074(17) 0.6411(3) 0.0391(9) Uani 1 1 d .
H27A H 0.8421 0.4349 0.6589 0.059 Uiso 1 1 calc R
H27B H 0.7330 0.4259 0.6934 0.059 Uiso 1 1 calc R
H27C H 0.7588 0.4811 0.6327 0.059 Uiso 1 1 calc R
C28 C 0.6076(2) 0.41323(13) 0.5036(2) 0.0260(7) Uani 1 1 d .
C29 C 0.5726(3) 0.43989(15) 0.4176(2) 0.0303(7) Uani 1 1 d .
H29 H 0.6176 0.4540 0.3731 0.036 Uiso 1 1 calc R
C30 C 0.4723(3) 0.44582(17) 0.3968(3) 0.0378(8) Uani 1 1 d .
H30 H 0.4484 0.4635 0.3374 0.045 Uiso 1 1 calc R
C31 C 0.4069(3) 0.42632(17) 0.4613(3) 0.0395(9) Uani 1 1 d .
H31 H 0.3380 0.4305 0.4466 0.047 Uiso 1 1 calc R
C32 C 0.4416(3) 0.40058(18) 0.5476(3) 0.0462(10) Uani 1 1 d .
H32 H 0.3963 0.3876 0.5928 0.055 Uiso 1 1 calc R
C33 C 0.5417(3) 0.39354(17) 0.5689(3) 0.0397(9) Uani 1 1 d .
H33 H 0.5652 0.3753 0.6279 0.048 Uiso 1 1 calc R
C34 C 0.7605(3) 0.33123(15) 0.5474(3) 0.0350(8) Uani 1 1 d .
C35 C 0.7773(6) 0.2987(2) 0.4695(4) 0.109(3) Uani 1 1 d .
H35 H 0.7815 0.3152 0.4064 0.131 Uiso 1 1 calc R
C36 C 0.7885(10) 0.2411(3) 0.4811(5) 0.188(6) Uani 1 1 d .
H36 H 0.7988 0.2181 0.4256 0.226 Uiso 1 1 calc R
C37 C 0.7849(6) 0.2170(2) 0.5714(5) 0.120(3) Uani 1 1 d .
H37 H 0.7916 0.1774 0.5787 0.144 Uiso 1 1 calc R
C38 C 0.7719(5) 0.2494(2) 0.6500(4) 0.0747(17) Uani 1 1 d .
H38 H 0.7708 0.2327 0.7133 0.090 Uiso 1 1 calc R
C39 C 0.7599(4) 0.30701(18) 0.6394(3) 0.0541(11) Uani 1 1 d .
H39 H 0.7513 0.3299 0.6954 0.065 Uiso 1 1 calc R
C40 C 0.3669(6) 0.8645(2) 0.2108(4) 0.100(3) Uani 1 1 d .
H40A H 0.4018 0.8922 0.1714 0.120 Uiso 1 1 calc R
H40B H 0.3516 0.8311 0.1689 0.120 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 U1 O4 178.69(10) . .
O5 U1 F1 89.80(9) . .
O4 U1 F1 88.92(9) . .
O5 U1 F1 91.39(8) . 3_766
O4 U1 F1 88.33(9) . 3_766
F1 U1 F1 64.67(7) . 3_766
O5 U1 O2 95.32(9) . .
O4 U1 O2 85.64(9) . .
F1 U1 O2 149.76(7) . .
F1 U1 O2 144.59(6) 3_766 .
O5 U1 O3 86.72(9) . .
O4 U1 O3 94.39(9) . .
F1 U1 O3 134.78(7) . .
F1 U1 O3 70.36(7) 3_766 .
O2 U1 O3 75.36(7) . .
O5 U1 O1 85.67(9) . .
O4 U1 O1 93.69(9) . .
F1 U1 O1 73.94(7) . .
F1 U1 O1 138.52(7) 3_766 .
O2 U1 O1 76.76(7) . .
O3 U1 O1 150.23(8) . .
O5 U1 U1 90.71(7) . 3_766
O4 U1 U1 88.37(7) . 3_766
F1 U1 U1 32.61(4) . 3_766
F1 U1 U1 32.06(4) 3_766 3_766
O2 U1 U1 173.37(5) . 3_766
O3 U1 U1 102.31(5) . 3_766
O1 U1 U1 106.52(5) . 3_766
O1 P1 C1 112.91(16) . .
O1 P1 C8 111.31(14) . .
C1 P1 C8 108.97(18) . .
O1 P1 C2 109.59(15) . .
C1 P1 C2 107.96(19) . .
C8 P1 C2 105.80(16) . .
U1 F1 U1 115.33(7) . 3_766
P1 O1 U1 134.57(12) . .
P1 C1 H1A 109.5 . .
P1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
P1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
F2 B1 F4 110.5(4) . .
F2 B1 F3 110.2(4) . .
F4 B1 F3 109.1(3) . .
F2 B1 F5 109.7(3) . .
F4 B1 F5 109.3(4) . .
F3 B1 F5 107.9(4) . .
O2 P2 C14 113.11(14) . .
O2 P2 C15 110.69(14) . .
C14 P2 C15 107.62(17) . .
O2 P2 C21 109.30(14) . .
C14 P2 C21 107.94(17) . .
C15 P2 C21 108.01(15) . .
P2 O2 U1 135.93(13) . .
C3 C2 C7 119.6(4) . .
C3 C2 P1 119.9(3) . .
C7 C2 P1 120.5(3) . .
O3 P3 C34 110.50(15) . .
O3 P3 C28 109.80(14) . .
C34 P3 C28 107.25(16) . .
O3 P3 C27 113.84(15) . .
C34 P3 C27 107.94(19) . .
C28 P3 C27 107.25(17) . .
P3 O3 U1 139.02(13) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.0(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.7(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C7 119.8(5) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 119.8(5) . .
C6 C7 H7 120.1 . .
C2 C7 H7 120.1 . .
C13 C8 C9 119.4(3) . .
C13 C8 P1 119.3(3) . .
C9 C8 P1 121.2(3) . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 119.6(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 120.3(3) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
P2 C14 H14A 109.5 . .
P2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
P2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 119.8(3) . .
C20 C15 P2 120.4(3) . .
C16 C15 P2 119.8(2) . .
C17 C16 C15 119.9(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C15 119.7(4) . .
C19 C20 H20 120.2 . .
C15 C20 H20 120.2 . .
C22 C21 C26 119.5(3) . .
C22 C21 P2 119.3(3) . .
C26 C21 P2 121.1(3) . .
C21 C22 C23 120.3(4) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 119.6(4) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 121.1(4) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C21 119.6(4) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
P3 C27 H27A 109.5 . .
P3 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
P3 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 C29 119.8(3) . .
C33 C28 P3 121.1(3) . .
C29 C28 P3 119.1(2) . .
C30 C29 C28 119.8(3) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C31 C30 C29 120.5(4) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 119.8(4) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C33 120.5(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 119.6(4) . .
C32 C33 H33 120.2 . .
C28 C33 H33 120.2 . .
C35 C34 C39 119.3(4) . .
C35 C34 P3 118.7(3) . .
C39 C34 P3 122.0(3) . .
C34 C35 C36 120.0(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.5(6) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C38 C37 C36 119.9(5) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.3(5) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C34 C39 C38 119.9(5) . .
C34 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
Cl1 C40 Cl2 112.1(3) . .
Cl1 C40 H40A 109.2 . .
Cl2 C40 H40A 109.2 . .
Cl1 C40 H40B 109.2 . .
Cl2 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O5 1.773(2) .
U1 O4 1.776(2) .
U1 F1 2.3122(17) .
U1 F1 2.3480(17) 3_766
U1 O2 2.368(2) .
U1 O3 2.368(2) .
U1 O1 2.382(2) .
U1 U1 3.9376(2) 3_766
Cl1 C40 1.702(7) .
P1 O1 1.517(2) .
P1 C1 1.776(4) .
P1 C8 1.795(4) .
P1 C2 1.795(4) .
F1 U1 2.3480(17) 3_766
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
B1 F2 1.377(5) .
B1 F4 1.378(5) .
B1 F3 1.378(5) .
B1 F5 1.392(5) .
Cl2 C40 1.822(8) .
P2 O2 1.519(2) .
P2 C14 1.786(3) .
P2 C15 1.799(3) .
P2 C21 1.799(3) .
C2 C3 1.392(5) .
C2 C7 1.393(5) .
P3 O3 1.517(2) .
P3 C34 1.784(4) .
P3 C28 1.794(3) .
P3 C27 1.797(4) .
C3 C4 1.390(6) .
C3 H3 0.9500 .
C4 C5 1.371(8) .
C4 H4 0.9500 .
C5 C6 1.382(8) .
C5 H5 0.9500 .
C6 C7 1.391(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.390(5) .
C8 C9 1.395(5) .
C9 C10 1.384(6) .
C9 H9 0.9500 .
C10 C11 1.382(6) .
C10 H10 0.9500 .
C11 C12 1.384(5) .
C11 H11 0.9500 .
C12 C13 1.387(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.390(5) .
C15 C16 1.398(5) .
C16 C17 1.386(5) .
C16 H16 0.9500 .
C17 C18 1.378(5) .
C17 H17 0.9500 .
C18 C19 1.388(6) .
C18 H18 0.9500 .
C19 C20 1.378(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.385(5) .
C21 C26 1.396(5) .
C22 C23 1.385(5) .
C22 H22 0.9500 .
C23 C24 1.394(6) .
C23 H23 0.9500 .
C24 C25 1.361(6) .
C24 H24 0.9500 .
C25 C26 1.379(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.385(5) .
C28 C29 1.388(5) .
C29 C30 1.381(5) .
C29 H29 0.9500 .
C30 C31 1.372(5) .
C30 H30 0.9500 .
C31 C32 1.381(6) .
C31 H31 0.9500 .
C32 C33 1.383(5) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.345(6) .
C34 C39 1.381(5) .
C35 C36 1.384(7) .
C35 H35 0.9500 .
C36 C37 1.361(8) .
C36 H36 0.9500 .
C37 C38 1.340(9) .
C37 H37 0.9500 .
C38 C39 1.384(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 U1 F1 U1 91.63(10) . 3_766
O4 U1 F1 U1 -88.67(10) . 3_766
F1 U1 F1 U1 0.0 3_766 3_766
O2 U1 F1 U1 -168.10(11) . 3_766
O3 U1 F1 U1 6.45(14) . 3_766
O1 U1 F1 U1 177.18(10) . 3_766
C1 P1 O1 U1 41.2(3) . .
C8 P1 O1 U1 -81.8(2) . .
C2 P1 O1 U1 161.56(19) . .
O5 U1 O1 P1 16.88(19) . .
O4 U1 O1 P1 -161.97(19) . .
F1 U1 O1 P1 -74.16(18) . .
F1 U1 O1 P1 -70.3(2) 3_766 .
O2 U1 O1 P1 113.39(19) . .
O3 U1 O1 P1 92.5(2) . .
U1 U1 O1 P1 -72.58(18) 3_766 .
C14 P2 O2 U1 33.4(2) . .
C15 P2 O2 U1 -87.5(2) . .
C21 P2 O2 U1 153.64(17) . .
O5 U1 O2 P2 -157.99(19) . .
O4 U1 O2 P2 22.90(19) . .
F1 U1 O2 P2 103.2(2) . .
F1 U1 O2 P2 -58.0(2) 3_766 .
O3 U1 O2 P2 -72.80(18) . .
O1 U1 O2 P2 117.73(19) . .
U1 U1 O2 P2 -2.6(6) 3_766 .
O1 P1 C2 C3 -1.3(4) . .
C1 P1 C2 C3 122.0(4) . .
C8 P1 C2 C3 -121.4(3) . .
O1 P1 C2 C7 179.1(4) . .
C1 P1 C2 C7 -57.6(4) . .
C8 P1 C2 C7 59.0(4) . .
C34 P3 O3 U1 -135.3(2) . .
C28 P3 O3 U1 106.6(2) . .
C27 P3 O3 U1 -13.7(3) . .
O5 U1 O3 P3 -31.9(2) . .
O4 U1 O3 P3 147.4(2) . .
F1 U1 O3 P3 54.6(2) . .
F1 U1 O3 P3 60.75(19) 3_766 .
O2 U1 O3 P3 -128.3(2) . .
O1 U1 O3 P3 -107.3(2) . .
U1 U1 O3 P3 58.1(2) 3_766 .
C7 C2 C3 C4 -0.9(7) . .
P1 C2 C3 C4 179.5(4) . .
C2 C3 C4 C5 -0.4(8) . .
C3 C4 C5 C6 0.7(10) . .
C4 C5 C6 C7 0.4(11) . .
C5 C6 C7 C2 -1.8(10) . .
C3 C2 C7 C6 2.0(8) . .
P1 C2 C7 C6 -178.4(5) . .
O1 P1 C8 C13 -32.2(3) . .
C1 P1 C8 C13 -157.3(3) . .
C2 P1 C8 C13 86.8(3) . .
O1 P1 C8 C9 153.0(3) . .
C1 P1 C8 C9 27.8(3) . .
C2 P1 C8 C9 -88.0(3) . .
C13 C8 C9 C10 -2.0(6) . .
P1 C8 C9 C10 172.8(3) . .
C8 C9 C10 C11 1.2(7) . .
C9 C10 C11 C12 0.3(7) . .
C10 C11 C12 C13 -0.9(6) . .
C11 C12 C13 C8 0.1(6) . .
C9 C8 C13 C12 1.4(5) . .
P1 C8 C13 C12 -173.5(3) . .
O2 P2 C15 C20 173.3(3) . .
C14 P2 C15 C20 49.2(3) . .
C21 P2 C15 C20 -67.1(3) . .
O2 P2 C15 C16 -8.6(3) . .
C14 P2 C15 C16 -132.7(3) . .
C21 P2 C15 C16 111.0(3) . .
C20 C15 C16 C17 0.7(5) . .
P2 C15 C16 C17 -177.4(3) . .
C15 C16 C17 C18 -0.6(6) . .
C16 C17 C18 C19 0.1(6) . .
C17 C18 C19 C20 0.3(6) . .
C18 C19 C20 C15 -0.2(6) . .
C16 C15 C20 C19 -0.4(5) . .
P2 C15 C20 C19 177.7(3) . .
O2 P2 C21 C22 28.2(3) . .
C14 P2 C21 C22 151.7(3) . .
C15 P2 C21 C22 -92.3(3) . .
O2 P2 C21 C26 -154.6(3) . .
C14 P2 C21 C26 -31.2(3) . .
C15 P2 C21 C26 84.9(3) . .
C26 C21 C22 C23 -0.4(5) . .
P2 C21 C22 C23 176.8(3) . .
C21 C22 C23 C24 1.0(6) . .
C22 C23 C24 C25 -1.1(6) . .
C23 C24 C25 C26 0.5(6) . .
C24 C25 C26 C21 0.1(6) . .
C22 C21 C26 C25 -0.1(5) . .
P2 C21 C26 C25 -177.3(3) . .
O3 P3 C28 C33 175.4(3) . .
C34 P3 C28 C33 55.3(3) . .
C27 P3 C28 C33 -60.4(3) . .
O3 P3 C28 C29 -4.3(3) . .
C34 P3 C28 C29 -124.4(3) . .
C27 P3 C28 C29 119.9(3) . .
C33 C28 C29 C30 -1.0(5) . .
P3 C28 C29 C30 178.6(3) . .
C28 C29 C30 C31 1.0(6) . .
C29 C30 C31 C32 0.0(6) . .
C30 C31 C32 C33 -1.0(6) . .
C31 C32 C33 C28 1.0(6) . .
C29 C28 C33 C32 0.1(6) . .
P3 C28 C33 C32 -179.6(3) . .
O3 P3 C34 C35 -30.0(5) . .
C28 P3 C34 C35 89.7(5) . .
C27 P3 C34 C35 -155.0(5) . .
O3 P3 C34 C39 150.8(3) . .
C28 P3 C34 C39 -89.5(4) . .
C27 P3 C34 C39 25.7(4) . .
C39 C34 C35 C36 3.5(12) . .
P3 C34 C35 C36 -175.7(8) . .
C34 C35 C36 C37 -1.5(17) . .
C35 C36 C37 C38 -1.0(17) . .
C36 C37 C38 C39 1.4(13) . .
C35 C34 C39 C38 -3.1(8) . .
P3 C34 C39 C38 176.1(4) . .
C37 C38 C39 C34 0.6(9) . .
