#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301594.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_4301594
loop_
_publ_author_name
'Thibault Cantat'
'Brian L. Scott'
'David E. Morris'
'Jaqueline L. Kiplinger'
_publ_section_title
;
What a Difference a 5f Element Makes: Trivalent and Tetravalent Uranium
Halide Complexes Supported by One and Two
Bis[2-(diisopropylphosphino)-4-methylphenyl]amido (PNP) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2114
_journal_page_last               2127
_journal_paper_doi               10.1021/ic802061x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H88 Cl2 N2 O P4 U'
_chemical_formula_weight         1238.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.6070(10)
_cell_angle_beta                 110.0870(10)
_cell_angle_gamma                113.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6641(18)
_cell_length_b                   14.1260(18)
_cell_length_c                   17.874(2)
_cell_measurement_temperature    120(1)
_cell_volume                     2916.0(6)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                11341
_reflns_number_total             13237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802061x_si_001_2.cif
_cod_data_source_block           apx644
_cod_original_cell_volume        2916.0(7)
_cod_database_code               4301594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.829061(12) 0.038012(11) 0.766696(9) 0.01359(6) Uani 1 1 d . . .
P1 P 0.85414(9) -0.09833(9) 0.64988(7) 0.0160(2) Uani 1 1 d . . .
P2 P 0.86992(10) 0.17929(9) 0.91389(7) 0.0163(2) Uani 1 1 d . . .
P3 P 0.50128(9) -0.30636(9) 0.62821(7) 0.0176(2) Uani 1 1 d . . .
P4 P 1.06184(10) 0.38782(9) 0.77174(7) 0.0205(2) Uani 1 1 d . . .
Cl1 Cl 1.05218(9) 0.11423(9) 0.81663(7) 0.0254(2) Uani 1 1 d . . .
Cl2 Cl 0.78674(10) -0.09957(8) 0.85700(7) 0.0242(2) Uani 1 1 d . . .
N1 N 0.6627(3) -0.0670(3) 0.6583(2) 0.0150(7) Uani 1 1 d . . .
N2 N 0.8292(3) 0.1966(3) 0.7464(2) 0.0143(7) Uani 1 1 d . . .
O1 O 0.5523(4) 0.8642(5) 0.0835(3) 0.0720(16) Uani 1 1 d . . .
C1 C 0.9745(4) -0.0546(3) 0.6149(3) 0.0201(9) Uani 1 1 d . . .
H1 H 0.9512 -0.1038 0.5655 0.024 Uiso 1 1 calc R . .
C2 C 1.0845(4) -0.0531(4) 0.6783(3) 0.0278(11) Uani 1 1 d . . .
H2A H 1.0685 -0.1220 0.6908 0.042 Uiso 1 1 calc R . .
H2B H 1.1097 -0.0039 0.7267 0.042 Uiso 1 1 calc R . .
H2C H 1.1442 -0.0324 0.6572 0.042 Uiso 1 1 calc R . .
C3 C 0.9967(4) 0.0534(4) 0.5939(3) 0.0263(10) Uani 1 1 d . . .
H3A H 0.9268 0.0508 0.5542 0.039 Uiso 1 1 calc R . .
H3B H 1.0559 0.0747 0.5722 0.039 Uiso 1 1 calc R . .
H3C H 1.0215 0.1031 0.6419 0.039 Uiso 1 1 calc R . .
C4 C 0.8183(4) -0.2358(3) 0.6639(3) 0.0215(9) Uani 1 1 d . . .
H4 H 0.7386 -0.2651 0.6611 0.026 Uiso 1 1 calc R . .
C5 C 0.8906(4) -0.2460(4) 0.7474(3) 0.0305(11) Uani 1 1 d . . .
H5A H 0.8901 -0.2017 0.7888 0.046 Uiso 1 1 calc R . .
H5B H 0.9688 -0.2250 0.7518 0.046 Uiso 1 1 calc R . .
H5C H 0.8584 -0.3178 0.7539 0.046 Uiso 1 1 calc R . .
C6 C 0.8163(4) -0.3059(4) 0.5964(3) 0.0300(11) Uani 1 1 d . . .
H6A H 0.7699 -0.2986 0.5447 0.045 Uiso 1 1 calc R . .
H6B H 0.7839 -0.3778 0.6025 0.045 Uiso 1 1 calc R . .
H6C H 0.8938 -0.2853 0.5995 0.045 Uiso 1 1 calc R . .
C7 C 0.7297(3) -0.1137(3) 0.5607(3) 0.0166(8) Uani 1 1 d . . .
C8 C 0.7155(4) -0.1377(3) 0.4809(3) 0.0188(9) Uani 1 1 d . . .
H8 H 0.7743 -0.1456 0.4705 0.023 Uiso 1 1 calc R . .
C9 C 0.6163(4) -0.1503(3) 0.4157(3) 0.0197(9) Uani 1 1 d . . .
C10 C 0.5315(4) -0.1360(3) 0.4336(3) 0.0185(9) Uani 1 1 d . . .
H10 H 0.4650 -0.1427 0.3910 0.022 Uiso 1 1 calc R . .
C11 C 0.5422(3) -0.1122(3) 0.5123(3) 0.0163(8) Uani 1 1 d . . .
H11 H 0.4832 -0.1039 0.5221 0.020 Uiso 1 1 calc R . .
C12 C 0.6421(3) -0.1005(3) 0.5773(2) 0.0147(8) Uani 1 1 d . . .
C13 C 0.6036(4) -0.1761(4) 0.3292(3) 0.0268(10) Uani 1 1 d . . .
H13A H 0.6707 -0.1832 0.3292 0.040 Uiso 1 1 calc R . .
H13B H 0.5962 -0.1205 0.3014 0.040 Uiso 1 1 calc R . .
H13C H 0.5358 -0.2409 0.3019 0.040 Uiso 1 1 calc R . .
C14 C 0.5689(3) -0.0925(3) 0.6840(2) 0.0140(8) Uani 1 1 d . . .
C15 C 0.5629(4) -0.0103(3) 0.7242(2) 0.0169(8) Uani 1 1 d . . .
H15 H 0.6128 0.0587 0.7266 0.020 Uiso 1 1 calc R . .
C16 C 0.4839(4) -0.0291(3) 0.7610(3) 0.0190(9) Uani 1 1 d . . .
H16 H 0.4840 0.0272 0.7893 0.023 Uiso 1 1 calc R . .
C17 C 0.4049(4) -0.1309(4) 0.7559(3) 0.0203(9) Uani 1 1 d . . .
C18 C 0.4100(4) -0.2131(3) 0.7136(3) 0.0189(9) Uani 1 1 d . . .
H18 H 0.3576 -0.2818 0.7094 0.023 Uiso 1 1 calc R . .
C19 C 0.4895(3) -0.1968(3) 0.6776(2) 0.0153(8) Uani 1 1 d . . .
C20 C 0.3185(4) -0.1522(4) 0.7945(3) 0.0263(10) Uani 1 1 d . . .
H20A H 0.2715 -0.2266 0.7847 0.039 Uiso 1 1 calc R . .
H20B H 0.2701 -0.1178 0.7717 0.039 Uiso 1 1 calc R . .
H20C H 0.3585 -0.1258 0.8520 0.039 Uiso 1 1 calc R . .
C21 C 0.4701(4) -0.4072(3) 0.6924(3) 0.0207(9) Uani 1 1 d . . .
H21 H 0.3944 -0.4241 0.6946 0.025 Uiso 1 1 calc R . .
C22 C 0.5646(4) -0.3631(4) 0.7780(3) 0.0285(11) Uani 1 1 d . . .
H22A H 0.5641 -0.3011 0.8008 0.043 Uiso 1 1 calc R . .
H22B H 0.6387 -0.3457 0.7753 0.043 Uiso 1 1 calc R . .
H22C H 0.5503 -0.4149 0.8114 0.043 Uiso 1 1 calc R . .
C23 C 0.4698(4) -0.5064(4) 0.6544(3) 0.0283(11) Uani 1 1 d . . .
H23A H 0.4102 -0.5332 0.6008 0.042 Uiso 1 1 calc R . .
H23B H 0.4553 -0.5589 0.6873 0.042 Uiso 1 1 calc R . .
H23C H 0.5436 -0.4891 0.6514 0.042 Uiso 1 1 calc R . .
C24 C 0.3684(4) -0.3561(4) 0.5331(3) 0.0219(9) Uani 1 1 d . . .
H24 H 0.3594 -0.2940 0.5152 0.026 Uiso 1 1 calc R . .
C25 C 0.3902(4) -0.4072(4) 0.4671(3) 0.0281(11) Uani 1 1 d . . .
H25A H 0.4619 -0.3599 0.4644 0.042 Uiso 1 1 calc R . .
H25B H 0.3280 -0.4224 0.4156 0.042 Uiso 1 1 calc R . .
H25C H 0.3943 -0.4714 0.4802 0.042 Uiso 1 1 calc R . .
C26 C 0.2543(4) -0.4283(4) 0.5392(3) 0.0297(11) Uani 1 1 d . . .
H26A H 0.2431 -0.3944 0.5808 0.045 Uiso 1 1 calc R . .
H26B H 0.2568 -0.4929 0.5526 0.045 Uiso 1 1 calc R . .
H26C H 0.1916 -0.4431 0.4882 0.045 Uiso 1 1 calc R . .
C27 C 0.8179(4) 0.1434(4) 0.9963(3) 0.0216(9) Uani 1 1 d . . .
H27 H 0.8351 0.2079 1.0306 0.026 Uiso 1 1 calc R . .
C28 C 0.8780(4) 0.0837(4) 1.0483(3) 0.0308(11) Uani 1 1 d . . .
H28A H 0.9602 0.1264 1.0706 0.046 Uiso 1 1 calc R . .
H28B H 0.8604 0.0197 1.0155 0.046 Uiso 1 1 calc R . .
H28C H 0.8513 0.0676 1.0916 0.046 Uiso 1 1 calc R . .
C29 C 0.6872(4) 0.0755(4) 0.9607(3) 0.0300(11) Uani 1 1 d . . .
H29A H 0.6493 0.1134 0.9283 0.045 Uiso 1 1 calc R . .
H29B H 0.6606 0.0586 1.0039 0.045 Uiso 1 1 calc R . .
H29C H 0.6696 0.0117 0.9274 0.045 Uiso 1 1 calc R . .
C30 C 1.0218(4) 0.2838(3) 0.9590(3) 0.0196(9) Uani 1 1 d . . .
H30 H 1.0420 0.3070 0.9129 0.024 Uiso 1 1 calc R . .
C31 C 1.1111(4) 0.2460(4) 1.0071(3) 0.0286(11) Uani 1 1 d . . .
H31A H 1.1011 0.1847 0.9751 0.043 Uiso 1 1 calc R . .
H31B H 1.1005 0.2290 1.0563 0.043 Uiso 1 1 calc R . .
H31C H 1.1876 0.3007 1.0202 0.043 Uiso 1 1 calc R . .
C32 C 1.0361(4) 0.3817(4) 1.0087(3) 0.0341(12) Uani 1 1 d . . .
H32A H 0.9798 0.4047 0.9775 0.051 Uiso 1 1 calc R . .
H32B H 1.1125 0.4367 1.0219 0.051 Uiso 1 1 calc R . .
H32C H 1.0249 0.3653 1.0577 0.051 Uiso 1 1 calc R . .
C33 C 0.7950(3) 0.2540(3) 0.8597(3) 0.0169(8) Uani 1 1 d . . .
C34 C 0.7491(4) 0.3081(3) 0.8922(3) 0.0193(9) Uani 1 1 d . . .
H34 H 0.7516 0.3035 0.9446 0.023 Uiso 1 1 calc R . .
C35 C 0.6993(4) 0.3691(3) 0.8493(3) 0.0206(9) Uani 1 1 d . . .
C36 C 0.6994(4) 0.3764(3) 0.7718(3) 0.0214(9) Uani 1 1 d . . .
H36 H 0.6689 0.4183 0.7424 0.026 Uiso 1 1 calc R . .
C37 C 0.7438(3) 0.3228(3) 0.7373(3) 0.0191(9) Uani 1 1 d . . .
H37 H 0.7426 0.3291 0.6854 0.023 Uiso 1 1 calc R . .
C38 C 0.7906(3) 0.2589(3) 0.7801(2) 0.0143(8) Uani 1 1 d . . .
C39 C 0.6456(4) 0.4233(4) 0.8844(3) 0.0309(11) Uani 1 1 d . . .
H39A H 0.6162 0.4615 0.8462 0.046 Uiso 1 1 calc R . .
H39B H 0.7029 0.4712 0.9338 0.046 Uiso 1 1 calc R . .
H39C H 0.5833 0.3718 0.8954 0.046 Uiso 1 1 calc R . .
C40 C 0.8491(3) 0.2193(3) 0.6738(2) 0.0144(8) Uani 1 1 d . . .
C41 C 0.7647(4) 0.1552(3) 0.5993(3) 0.0168(8) Uani 1 1 d . . .
H41 H 0.6959 0.1027 0.5983 0.020 Uiso 1 1 calc R . .
C42 C 0.7809(4) 0.1678(3) 0.5275(3) 0.0198(9) Uani 1 1 d . . .
H42 H 0.7240 0.1234 0.4790 0.024 Uiso 1 1 calc R . .
C43 C 0.8824(4) 0.2467(3) 0.5275(3) 0.0191(9) Uani 1 1 d . . .
C44 C 0.9647(4) 0.3117(4) 0.6008(3) 0.0202(9) Uani 1 1 d . . .
H44 H 1.0318 0.3656 0.6007 0.024 Uiso 1 1 calc R . .
C45 C 0.9523(4) 0.3004(3) 0.6745(3) 0.0176(9) Uani 1 1 d . . .
C46 C 0.9018(4) 0.2602(4) 0.4502(3) 0.0302(11) Uani 1 1 d . . .
H46A H 0.8361 0.2084 0.4061 0.045 Uiso 1 1 calc R . .
H46B H 0.9698 0.2516 0.4548 0.045 Uiso 1 1 calc R . .
H46C H 0.9121 0.3293 0.4402 0.045 Uiso 1 1 calc R . .
C47 C 1.0299(4) 0.5050(4) 0.7613(3) 0.0273(11) Uani 1 1 d . . .
H47 H 0.9461 0.4772 0.7459 0.033 Uiso 1 1 calc R . .
C48 C 1.0837(7) 0.5786(5) 0.8424(4) 0.0538(18) Uani 1 1 d . . .
H48A H 1.0665 0.5388 0.8826 0.081 Uiso 1 1 calc R . .
H48B H 1.0526 0.6293 0.8378 0.081 Uiso 1 1 calc R . .
H48C H 1.1660 0.6143 0.8582 0.081 Uiso 1 1 calc R . .
C49 C 1.0550(4) 0.5657(4) 0.6960(3) 0.0298(11) Uani 1 1 d . . .
H49A H 1.0207 0.5176 0.6453 0.045 Uiso 1 1 calc R . .
H49B H 1.1372 0.6020 0.7110 0.045 Uiso 1 1 calc R . .
H49C H 1.0230 0.6157 0.6904 0.045 Uiso 1 1 calc R . .
C50 C 1.1999(4) 0.4303(4) 0.7556(3) 0.0266(10) Uani 1 1 d . . .
H50 H 1.1946 0.4652 0.7087 0.032 Uiso 1 1 calc R . .
C51 C 1.2974(4) 0.5080(5) 0.8309(3) 0.0453(15) Uani 1 1 d . . .
H51A H 1.2820 0.5670 0.8398 0.068 Uiso 1 1 calc R . .
H51B H 1.3691 0.5318 0.8234 0.068 Uiso 1 1 calc R . .
H51C H 1.3027 0.4742 0.8770 0.068 Uiso 1 1 calc R . .
C52 C 1.2224(4) 0.3360(4) 0.7400(4) 0.0360(13) Uani 1 1 d . . .
H52A H 1.1603 0.2880 0.6922 0.054 Uiso 1 1 calc R . .
H52B H 1.2269 0.3013 0.7857 0.054 Uiso 1 1 calc R . .
H52C H 1.2940 0.3593 0.7325 0.054 Uiso 1 1 calc R . .
C53 C 0.4930(5) 0.8186(6) 0.0002(4) 0.0500(16) Uani 1 1 d . . .
H53A H 0.4841 0.8710 -0.0318 0.060 Uiso 1 1 calc R . .
H53B H 0.4169 0.7630 -0.0100 0.060 Uiso 1 1 calc R . .
C54 C 0.5668(6) 0.7747(5) -0.0206(4) 0.0536(17) Uani 1 1 d . . .
H54A H 0.5194 0.7117 -0.0625 0.064 Uiso 1 1 calc R . .
H54B H 0.6218 0.8262 -0.0386 0.064 Uiso 1 1 calc R . .
C55 C 0.6273(6) 0.7501(6) 0.0584(4) 0.0595(19) Uani 1 1 d . . .
H55A H 0.5822 0.6793 0.0634 0.071 Uiso 1 1 calc R . .
H55B H 0.7032 0.7577 0.0635 0.071 Uiso 1 1 calc R . .
C56 C 0.6366(5) 0.8291(6) 0.1198(4) 0.0529(17) Uani 1 1 d . . .
H56A H 0.6248 0.7980 0.1655 0.063 Uiso 1 1 calc R . .
H56B H 0.7130 0.8878 0.1395 0.063 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'
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'
U U -9.6767 9.6646 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N1 98.47(12) . . ?
N2 U1 Cl2 141.86(9) . . ?
N1 U1 Cl2 91.92(9) . . ?
N2 U1 Cl1 92.88(9) . . ?
N1 U1 Cl1 141.69(9) . . ?
Cl2 U1 Cl1 101.37(4) . . ?
N2 U1 P1 122.85(9) . . ?
N1 U1 P1 64.20(9) . . ?
Cl2 U1 P1 94.72(4) . . ?
Cl1 U1 P1 78.89(3) . . ?
N2 U1 P2 64.58(9) . . ?
N1 U1 P2 131.34(9) . . ?
Cl2 U1 P2 81.04(3) . . ?
Cl1 U1 P2 86.49(3) . . ?
P1 U1 P2 163.71(3) . . ?
N2 U1 C14 96.57(12) . . ?
N1 U1 C14 26.56(11) . . ?
Cl2 U1 C14 77.07(8) . . ?
Cl1 U1 C14 166.28(8) . . ?
P1 U1 C14 87.62(8) . . ?
P2 U1 C14 106.55(8) . . ?
N2 U1 C40 26.27(11) . . ?
N1 U1 C40 88.07(12) . . ?
Cl2 U1 C40 167.39(8) . . ?
Cl1 U1 C40 86.26(8) . . ?
P1 U1 C40 96.62(8) . . ?
P2 U1 C40 89.50(8) . . ?
C14 U1 C40 97.87(11) . . ?
C7 P1 C1 104.1(2) . . ?
C7 P1 C4 102.2(2) . . ?
C1 P1 C4 108.0(2) . . ?
C7 P1 U1 97.97(14) . . ?
C1 P1 U1 124.33(14) . . ?
C4 P1 U1 116.28(15) . . ?
C33 P2 C27 105.8(2) . . ?
C33 P2 C30 100.64(19) . . ?
C27 P2 C30 108.7(2) . . ?
C33 P2 U1 96.84(14) . . ?
C27 P2 U1 128.63(15) . . ?
C30 P2 U1 111.57(14) . . ?
C19 P3 C21 103.0(2) . . ?
C19 P3 C24 101.2(2) . . ?
C21 P3 C24 105.1(2) . . ?
C45 P4 C50 103.1(2) . . ?
C45 P4 C47 99.6(2) . . ?
C50 P4 C47 103.6(2) . . ?
C12 N1 C14 120.6(3) . . ?
C12 N1 U1 131.9(3) . . ?
C14 N1 U1 107.4(2) . . ?
C38 N2 C40 117.7(3) . . ?
C38 N2 U1 131.6(3) . . ?
C40 N2 U1 109.1(2) . . ?
C56 O1 C53 110.2(5) . . ?
C3 C1 C2 110.8(4) . . ?
C3 C1 P1 109.1(3) . . ?
C2 C1 P1 111.9(3) . . ?
C5 C4 C6 111.0(4) . . ?
C5 C4 P1 114.2(3) . . ?
C6 C4 P1 114.2(3) . . ?
C8 C7 C12 119.4(4) . . ?
C8 C7 P1 125.6(3) . . ?
C12 C7 P1 114.9(3) . . ?
C7 C8 C9 122.3(4) . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 C13 121.8(4) . . ?
C8 C9 C13 121.0(4) . . ?
C11 C10 C9 122.4(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 N1 122.4(4) . . ?
C7 C12 N1 118.4(4) . . ?
C15 C14 C19 118.9(4) . . ?
C15 C14 N1 117.7(4) . . ?
C19 C14 N1 123.1(4) . . ?
C15 C14 U1 84.5(2) . . ?
C19 C14 U1 136.2(3) . . ?
N1 C14 U1 45.99(18) . . ?
C14 C15 C16 121.5(4) . . ?
C17 C16 C15 120.8(4) . . ?
C16 C17 C18 117.1(4) . . ?
C16 C17 C20 121.4(4) . . ?
C18 C17 C20 121.5(4) . . ?
C19 C18 C17 123.3(4) . . ?
C18 C19 C14 118.3(4) . . ?
C18 C19 P3 122.6(3) . . ?
C14 C19 P3 119.0(3) . . ?
C22 C21 C23 110.4(4) . . ?
C22 C21 P3 108.7(3) . . ?
C23 C21 P3 108.3(3) . . ?
C26 C24 C25 111.4(4) . . ?
C26 C24 P3 117.1(3) . . ?
C25 C24 P3 108.5(3) . . ?
C28 C27 C29 109.5(4) . . ?
C28 C27 P2 110.8(3) . . ?
C29 C27 P2 110.0(3) . . ?
C31 C30 C32 110.5(4) . . ?
C31 C30 P2 114.6(3) . . ?
C32 C30 P2 113.7(3) . . ?
C34 C33 C38 119.6(4) . . ?
C34 C33 P2 125.3(3) . . ?
C38 C33 P2 115.0(3) . . ?
C33 C34 C35 122.4(4) . . ?
C34 C35 C36 117.3(4) . . ?
C34 C35 C39 121.5(4) . . ?
C36 C35 C39 121.2(4) . . ?
C37 C36 C35 121.7(4) . . ?
C36 C37 C38 120.5(4) . . ?
N2 C38 C37 123.2(4) . . ?
N2 C38 C33 118.4(4) . . ?
C37 C38 C33 118.3(4) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 N2 118.5(4) . . ?
C45 C40 N2 122.8(4) . . ?
C41 C40 U1 95.0(2) . . ?
C45 C40 U1 126.7(3) . . ?
N2 C40 U1 44.68(18) . . ?
C42 C41 C40 121.8(4) . . ?
C41 C42 C43 120.0(4) . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C46 121.3(4) . . ?
C42 C43 C46 120.5(4) . . ?
C43 C44 C45 123.5(4) . . ?
C44 C45 C40 117.8(4) . . ?
C44 C45 P4 123.2(3) . . ?
C40 C45 P4 119.0(3) . . ?
C48 C47 C49 110.8(4) . . ?
C48 C47 P4 111.3(4) . . ?
C49 C47 P4 117.5(3) . . ?
C52 C50 C51 110.5(5) . . ?
C52 C50 P4 110.5(3) . . ?
C51 C50 P4 108.2(4) . . ?
O1 C53 C54 105.7(5) . . ?
C55 C54 C53 102.8(5) . . ?
C56 C55 C54 103.3(6) . . ?
O1 C56 C55 108.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.279(3) . ?
U1 N1 2.290(3) . ?
U1 Cl2 2.5763(11) . ?
U1 Cl1 2.5901(11) . ?
U1 P1 2.9965(11) . ?
U1 P2 3.0039(11) . ?
U1 C14 3.038(4) . ?
U1 C40 3.063(4) . ?
P1 C7 1.817(4) . ?
P1 C1 1.842(4) . ?
P1 C4 1.851(5) . ?
P2 C33 1.827(4) . ?
P2 C27 1.845(4) . ?
P2 C30 1.864(5) . ?
P3 C19 1.849(4) . ?
P3 C21 1.863(5) . ?
P3 C24 1.864(5) . ?
P4 C45 1.845(4) . ?
P4 C50 1.866(5) . ?
P4 C47 1.871(5) . ?
N1 C12 1.406(5) . ?
N1 C14 1.424(5) . ?
N2 C38 1.405(5) . ?
N2 C40 1.434(5) . ?
O1 C56 1.398(7) . ?
O1 C53 1.410(7) . ?
C1 C3 1.517(6) . ?
C1 C2 1.532(6) . ?
C4 C5 1.528(6) . ?
C4 C6 1.525(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.404(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.387(6) . ?
C9 C13 1.513(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.401(6) . ?
C14 C15 1.394(6) . ?
C14 C19 1.411(6) . ?
C15 C16 1.392(6) . ?
C16 C17 1.388(6) . ?
C17 C18 1.407(6) . ?
C17 C20 1.500(6) . ?
C18 C19 1.391(6) . ?
C21 C22 1.531(6) . ?
C21 C23 1.538(6) . ?
C24 C26 1.528(6) . ?
C24 C25 1.540(6) . ?
C27 C28 1.524(6) . ?
C27 C29 1.528(6) . ?
C30 C31 1.528(6) . ?
C30 C32 1.529(6) . ?
C33 C34 1.387(6) . ?
C33 C38 1.408(6) . ?
C34 C35 1.392(6) . ?
C35 C36 1.393(6) . ?
C35 C39 1.502(6) . ?
C36 C37 1.385(6) . ?
C37 C38 1.405(6) . ?
C40 C41 1.402(6) . ?
C40 C45 1.414(6) . ?
C41 C42 1.381(6) . ?
C42 C43 1.390(6) . ?
C43 C44 1.386(6) . ?
C43 C46 1.497(6) . ?
C44 C45 1.390(6) . ?
C47 C48 1.515(7) . ?
C47 C49 1.521(7) . ?
C50 C52 1.520(7) . ?
C50 C51 1.520(7) . ?
C53 C54 1.512(9) . ?
C54 C55 1.501(9) . ?
C55 C56 1.478(9) . ?
