#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:56:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557610.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_1557610
loop_
_publ_author_name
'Feng, Genfeng'
'McCabe, Karl N.'
'Wang, Shuao'
'Maron, Laurent'
'Zhu, Congqing'
_publ_section_title
;
 Construction of heterometallic clusters with multiple uranium--metal
 bonds by using dianionic nitrogen--phosphorus ligands
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              7585
_journal_page_last               7592
_journal_paper_doi               10.1039/D0SC00389A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C40 H63 Cl2 N2 O3 P3 Pd U'
_chemical_formula_weight         1128.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.557(7)
_cell_angle_beta                 90.701(8)
_cell_angle_gamma                108.839(7)
_cell_formula_units_Z            2
_cell_length_a                   12.208(3)
_cell_length_b                   12.209(3)
_cell_length_c                   17.048(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.93
_cell_measurement_theta_min      2.40
_cell_volume                     2261.0(10)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43497
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.402
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    11.277
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0344
_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)+(0.0632P)²+1.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7825
_reflns_number_total             8233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00389a2.cif
_cod_data_source_block           fgf2019031101_0m_a
_cod_depositor_comments
;Adding full bibliography for 1557604--1557610.cif.

 Adding full bibliography for 1557604--1557610.cif.
;
_cod_database_code               1557610
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_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 0.48471(2) 0.90363(2) 0.19597(2) 0.03186(8) Uani 1 1 d . . . . .
Pd1 Pd 0.32984(3) 0.69887(3) 0.23753(2) 0.02972(9) Uani 1 1 d . . . . .
Cl1 Cl 0.49488(13) 0.78147(13) 0.03503(8) 0.0546(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53167(13) 1.10247(12) 0.33589(8) 0.0560(3) Uani 1 1 d . . . . .
P1 P 0.21993(10) 0.80381(11) 0.19487(8) 0.0365(3) Uani 1 1 d . . . . .
P2 P 0.53006(9) 0.71783(10) 0.26503(7) 0.0305(2) Uani 1 1 d . . . . .
P3 P 0.20120(9) 0.51737(10) 0.26188(7) 0.0321(2) Uani 1 1 d . . . . .
O1 O 0.4995(3) 1.0654(3) 0.1340(2) 0.0475(8) Uani 1 1 d . . . . .
O2 O 0.6915(3) 1.0251(3) 0.1884(2) 0.0455(8) Uani 1 1 d . . . . .
O3 O 0.0559(6) 0.8123(7) 0.6588(4) 0.112(2) Uani 1 1 d . . . . .
N1 N 0.3115(4) 0.9154(4) 0.1679(3) 0.0398(9) Uani 1 1 d . . . . .
N2 N 0.6137(3) 0.8363(3) 0.2399(2) 0.0326(8) Uani 1 1 d . . . . .
C1 C 0.2932(5) 1.0054(5) 0.1338(4) 0.0560(14) Uani 1 1 d . . . . .
H1A H 0.2303 1.0333 0.1596 0.067 Uiso 1 1 calc R U . . .
H1B H 0.2694 0.9670 0.0728 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4044(5) 1.1133(5) 0.1519(4) 0.0566(14) Uani 1 1 d . . . . .
H2A H 0.4011 1.1630 0.1166 0.068 Uiso 1 1 calc R U . . .
H2B H 0.4164 1.1664 0.2112 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6145(5) 1.1573(5) 0.1482(4) 0.0579(15) Uani 1 1 d . . . . .
H3A H 0.6303 1.2152 0.2064 0.069 Uiso 1 1 calc R U . . .
H3B H 0.6193 1.2047 0.1101 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7016(5) 1.0939(5) 0.1330(4) 0.0535(13) Uani 1 1 d . . . . .
H4A H 0.6872 1.0380 0.0743 0.064 Uiso 1 1 calc R U . . .
H4B H 0.7813 1.1553 0.1430 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7667(5) 0.9547(5) 0.1795(4) 0.0510(13) Uani 1 1 d . . . . .
H5A H 0.8493 1.0096 0.1911 0.061 Uiso 1 1 calc R U . . .
H5B H 0.7527 0.8955 0.1218 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7404(4) 0.8862(5) 0.2413(3) 0.0445(11) Uani 1 1 d . . . . .
H6A H 0.7725 0.8184 0.2260 0.053 Uiso 1 1 calc R U . . .
H6B H 0.7772 0.9429 0.2980 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1086(5) 0.6984(5) 0.1038(4) 0.0546(14) Uani 1 1 d . . . . .
H7 H 0.0538 0.6339 0.1228 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0347(7) 0.7588(7) 0.0716(6) 0.092(3) Uani 1 1 d . . . . .
H8A H 0.0839 0.8174 0.0473 0.137 Uiso 1 1 calc R U . . .
H8B H 0.0009 0.8025 0.1180 0.137 Uiso 1 1 calc R U . . .
H8C H -0.0281 0.6954 0.0290 0.137 Uiso 1 1 calc R U . . .
C9 C 0.1663(6) 0.6330(7) 0.0358(4) 0.0725(18) Uani 1 1 d . . . . .
H9A H 0.1068 0.5735 -0.0106 0.109 Uiso 1 1 calc R U . . .
H9B H 0.2072 0.5897 0.0578 0.109 Uiso 1 1 calc R U . . .
H9C H 0.2223 0.6932 0.0161 0.109 Uiso 1 1 calc R U . . .
C10 C 0.1380(5) 0.8802(5) 0.2718(4) 0.0511(13) Uani 1 1 d . . . . .
H10 H 0.1113 0.9337 0.2480 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2197(6) 0.9635(7) 0.3518(4) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.1764 1.0033 0.3926 0.118 Uiso 1 1 calc R U . . .
H11B H 0.2836 1.0266 0.3396 0.118 Uiso 1 1 calc R U . . .
H11C H 0.2518 0.9144 0.3745 0.118 Uiso 1 1 calc R U . . .
C12 C 0.0304(6) 0.7912(6) 0.2903(5) 0.0724(19) Uani 1 1 d . . . . .
H12A H 0.0536 0.7362 0.3127 0.109 Uiso 1 1 calc R U . . .
H12B H -0.0236 0.7425 0.2387 0.109 Uiso 1 1 calc R U . . .
H12C H -0.0082 0.8377 0.3313 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5846(4) 0.5906(4) 0.2126(3) 0.0433(11) Uani 1 1 d . . . . .
H13 H 0.6694 0.6189 0.2336 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5740(6) 0.5629(5) 0.1182(4) 0.0572(14) Uani 1 1 d . . . . .
H14A H 0.6045 0.4967 0.0918 0.086 Uiso 1 1 calc R U . . .
H14B H 0.6190 0.6370 0.1063 0.086 Uiso 1 1 calc R U . . .
H14C H 0.4918 0.5373 0.0960 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5227(5) 0.4753(5) 0.2344(4) 0.0507(13) Uani 1 1 d . . . . .
H15A H 0.4384 0.4492 0.2186 0.076 Uiso 1 1 calc R U . . .
H15B H 0.5390 0.4938 0.2946 0.076 Uiso 1 1 calc R U . . .
H15C H 0.5511 0.4091 0.2041 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5674(4) 0.7504(5) 0.3777(3) 0.0411(10) Uani 1 1 d . . . . .
H16 H 0.5184 0.6769 0.3909 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5336(6) 0.8591(6) 0.4292(3) 0.0576(14) Uani 1 1 d . . . . .
H17A H 0.5468 0.8708 0.4886 0.086 Uiso 1 1 calc R U . . .
H17B H 0.4509 0.8427 0.4132 0.086 Uiso 1 1 calc R U . . .
H17C H 0.5813 0.9336 0.4189 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6953(5) 0.7709(6) 0.4037(4) 0.0557(14) Uani 1 1 d . . . . .
H18A H 0.7459 0.8460 0.3955 0.084 Uiso 1 1 calc R U . . .
H18B H 0.7154 0.7005 0.3696 0.084 Uiso 1 1 calc R U . . .
H18C H 0.7061 0.7793 0.4627 0.084 Uiso 1 1 calc R U . . .
C19 C 0.0479(4) 0.4970(4) 0.2802(3) 0.0408(11) Uani 1 1 d . . . . .
C20 C -0.0332(4) 0.4657(5) 0.2123(4) 0.0472(12) Uani 1 1 d . . . . .
H20 H -0.0100 0.4507 0.1580 0.057 Uiso 1 1 calc R U . . .
C21 C -0.1486(5) 0.4561(5) 0.2228(5) 0.0632(17) Uani 1 1 d . . . . .
H21 H -0.2040 0.4330 0.1756 0.076 Uiso 1 1 calc R U . . .
C22 C -0.1826(5) 0.4802(6) 0.3017(5) 0.0670(18) Uani 1 1 d . . . . .
H22 H -0.2607 0.4758 0.3090 0.080 Uiso 1 1 calc R U . . .
C23 C -0.1037(5) 0.5103(6) 0.3685(5) 0.0645(17) Uani 1 1 d . . . . .
H23 H -0.1273 0.5251 0.4227 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0122(4) 0.5196(5) 0.3582(4) 0.0500(12) Uani 1 1 d . . . . .
H24 H 0.0669 0.5419 0.4056 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1770(4) 0.3722(4) 0.1761(3) 0.0349(9) Uani 1 1 d . . . . .
C26 C 0.2424(4) 0.3741(5) 0.1097(3) 0.0410(11) Uani 1 1 d . . . . .
H26 H 0.2952 0.4500 0.1084 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2307(5) 0.2654(6) 0.0455(3) 0.0523(13) Uani 1 1 d . . . . .
H27 H 0.2773 0.2668 0.0014 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1522(5) 0.1567(5) 0.0458(3) 0.0509(13) Uani 1 1 d . . . . .
H28 H 0.1441 0.0828 0.0014 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0848(4) 0.1530(5) 0.1095(4) 0.0482(12) Uani 1 1 d . . . . .
H29 H 0.0302 0.0770 0.1091 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0967(4) 0.2604(4) 0.1740(3) 0.0409(10) Uani 1 1 d . . . . .
H30 H 0.0494 0.2577 0.2177 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2597(4) 0.4936(4) 0.3517(3) 0.0361(9) Uani 1 1 d . . . . .
C32 C 0.2907(4) 0.5907(5) 0.4277(3) 0.0450(11) Uani 1 1 d . . . . .
H32 H 0.2795 0.6655 0.4312 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3380(5) 0.5798(6) 0.4984(4) 0.0607(16) Uani 1 1 d . . . . .
H33 H 0.3562 0.6457 0.5501 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3576(5) 0.4754(7) 0.4929(4) 0.0632(16) Uani 1 1 d . . . . .
H34 H 0.3905 0.4683 0.5410 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3306(5) 0.3795(6) 0.4189(4) 0.0622(15) Uani 1 1 d . . . . .
H35 H 0.3458 0.3069 0.4159 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2817(4) 0.3877(5) 0.3487(4) 0.0476(12) Uani 1 1 d . . . . .
H36 H 0.2627 0.3202 0.2978 0.057 Uiso 1 1 calc R U . . .
C37 C -0.0201(9) 0.8426(13) 0.6175(9) 0.136(4) Uani 1 1 d . . . . .
H37A H -0.0327 0.9166 0.6555 0.163 Uiso 1 1 calc R U . . .
H37B H -0.0962 0.7744 0.6014 0.163 Uiso 1 1 calc R U . . .
C38 C 0.0209(11) 0.8663(12) 0.5453(7) 0.125(4) Uani 1 1 d . . . . .
H38A H 0.0373 0.9537 0.5516 0.151 Uiso 1 1 calc R U . . .
H38B H -0.0374 0.8139 0.4955 0.151 Uiso 1 1 calc R U . . .
C39 C 0.1325(10) 0.8351(8) 0.5374(6) 0.106(3) Uani 1 1 d . . . . .
H39A H 0.1320 0.7795 0.4804 0.127 Uiso 1 1 calc R U . . .
H39B H 0.2024 0.9104 0.5509 0.127 Uiso 1 1 calc R U . . .
C40 C 0.1294(9) 0.7741(9) 0.5984(7) 0.109(3) Uani 1 1 d . . . . .
H40A H 0.0979 0.6837 0.5705 0.131 Uiso 1 1 calc R U . . .
H40B H 0.2092 0.7971 0.6262 0.131 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -3.9641 10.8496 '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'
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 158.14(15) . . ?
N2 U1 O1 133.92(13) . . ?
N1 U1 O1 67.94(13) . . ?
N2 U1 O2 67.07(12) . . ?
N1 U1 O2 134.72(13) . . ?
O1 U1 O2 66.94(12) . . ?
N2 U1 Cl1 91.45(10) . . ?
N1 U1 Cl1 93.44(11) . . ?
O1 U1 Cl1 79.55(9) . . ?
O2 U1 Cl1 82.11(9) . . ?
N2 U1 Cl2 93.78(10) . . ?
N1 U1 Cl2 90.46(11) . . ?
O1 U1 Cl2 79.78(9) . . ?
O2 U1 Cl2 78.18(9) . . ?
Cl1 U1 Cl2 155.73(5) . . ?
N2 U1 Pd1 79.60(10) . . ?
N1 U1 Pd1 78.61(10) . . ?
O1 U1 Pd1 146.23(9) . . ?
O2 U1 Pd1 146.67(8) . . ?
Cl1 U1 Pd1 98.60(4) . . ?
Cl2 U1 Pd1 105.66(4) . . ?
N2 U1 P2 32.07(10) . . ?
N1 U1 P2 126.11(11) . . ?
O1 U1 P2 165.70(9) . . ?
O2 U1 P2 99.15(8) . . ?
Cl1 U1 P2 95.75(4) . . ?
Cl2 U1 P2 101.23(4) . . ?
Pd1 U1 P2 47.53(2) . . ?
N2 U1 P1 126.37(10) . . ?
N1 U1 P1 31.78(11) . . ?
O1 U1 P1 99.69(9) . . ?
O2 U1 P1 166.38(8) . . ?
Cl1 U1 P1 98.50(4) . . ?
Cl2 U1 P1 97.38(4) . . ?
Pd1 U1 P1 46.87(2) . . ?
P2 U1 P1 94.34(3) . . ?
P1 Pd1 P2 139.43(4) . . ?
P1 Pd1 P3 110.62(4) . . ?
P2 Pd1 P3 109.95(4) . . ?
P1 Pd1 U1 70.05(4) . . ?
P2 Pd1 U1 69.53(3) . . ?
P3 Pd1 U1 175.64(3) . . ?
N1 P1 C10 105.1(2) . . ?
N1 P1 C7 108.9(2) . . ?
C10 P1 C7 104.8(3) . . ?
N1 P1 Pd1 107.95(14) . . ?
C10 P1 Pd1 118.33(19) . . ?
C7 P1 Pd1 111.27(18) . . ?
N1 P1 U1 44.94(13) . . ?
C10 P1 U1 124.48(18) . . ?
C7 P1 U1 127.2(2) . . ?
Pd1 P1 U1 63.08(3) . . ?
N2 P2 C16 108.5(2) . . ?
N2 P2 C13 104.4(2) . . ?
C16 P2 C13 104.1(2) . . ?
N2 P2 Pd1 107.95(13) . . ?
C16 P2 Pd1 109.65(16) . . ?
C13 P2 Pd1 121.65(16) . . ?
N2 P2 U1 45.00(13) . . ?
C16 P2 U1 123.12(16) . . ?
C13 P2 U1 128.54(18) . . ?
Pd1 P2 U1 62.94(3) . . ?
C31 P3 C25 104.0(2) . . ?
C31 P3 C19 102.3(2) . . ?
C25 P3 C19 99.0(2) . . ?
C31 P3 Pd1 112.06(15) . . ?
C25 P3 Pd1 114.53(16) . . ?
C19 P3 Pd1 122.63(16) . . ?
C3 O1 C2 115.3(4) . . ?
C3 O1 U1 114.6(3) . . ?
C2 O1 U1 111.4(3) . . ?
C5 O2 C4 115.7(4) . . ?
C5 O2 U1 112.4(3) . . ?
C4 O2 U1 113.7(3) . . ?
C37 O3 C40 105.2(8) . . ?
C1 N1 P1 132.3(4) . . ?
C1 N1 U1 124.5(3) . . ?
P1 N1 U1 103.28(18) . . ?
C6 N2 P2 131.2(3) . . ?
C6 N2 U1 125.8(3) . . ?
P2 N2 U1 102.92(17) . . ?
N1 C1 C2 109.2(4) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C1 107.6(4) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 108.5(4) . . ?
O1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C4 C3 108.6(4) . . ?
O2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
O2 C5 C6 107.7(4) . . ?
O2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C5 108.8(4) . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C9 C7 C8 112.0(6) . . ?
C9 C7 P1 109.6(4) . . ?
C8 C7 P1 114.7(4) . . ?
C9 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
P1 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.7(6) . . ?
C12 C10 P1 113.9(4) . . ?
C11 C10 P1 109.4(4) . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
P1 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 111.6(4) . . ?
C14 C13 P2 110.7(3) . . ?
C15 C13 P2 111.6(4) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
P2 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.8(5) . . ?
C17 C16 P2 110.0(4) . . ?
C18 C16 P2 114.5(4) . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
P2 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.5(5) . . ?
C24 C19 P3 123.5(4) . . ?
C20 C19 P3 117.9(4) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.8(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 118.3(4) . . ?
C30 C25 P3 123.2(4) . . ?
C26 C25 P3 118.5(3) . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 117.5(5) . . ?
C36 C31 P3 124.4(4) . . ?
C32 C31 P3 118.0(4) . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O3 C37 C38 112.4(9) . . ?
O3 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O3 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 105.0(8) . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C39 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C40 C39 C38 102.8(8) . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
O3 C40 C39 108.1(8) . . ?
O3 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
O3 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
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 2.216(4) . ?
U1 N1 2.222(4) . ?
U1 O1 2.481(3) . ?
U1 O2 2.510(3) . ?
U1 Cl1 2.7002(14) . ?
U1 Cl2 2.7008(13) . ?
U1 Pd1 2.9041(6) . ?
U1 P2 3.0551(12) . ?
U1 P1 3.0617(14) . ?
Pd1 P1 2.3770(12) . ?
Pd1 P2 2.4053(12) . ?
Pd1 P3 2.4295(12) . ?
P1 N1 1.657(4) . ?
P1 C10 1.857(5) . ?
P1 C7 1.860(5) . ?
P2 N2 1.664(4) . ?
P2 C16 1.852(5) . ?
P2 C13 1.859(5) . ?
P3 C31 1.825(5) . ?
P3 C25 1.835(5) . ?
P3 C19 1.851(5) . ?
O1 C3 1.445(6) . ?
O1 C2 1.455(7) . ?
O2 C5 1.427(6) . ?
O2 C4 1.434(6) . ?
O3 C37 1.365(12) . ?
O3 C40 1.439(11) . ?
N1 C1 1.469(6) . ?
N2 C6 1.465(6) . ?
C1 C2 1.500(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.486(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.506(9) . ?
C7 C8 1.529(8) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.520(8) . ?
C10 C11 1.522(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(8) . ?
C13 C15 1.531(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.524(8) . ?
C16 C18 1.535(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.375(8) . ?
C19 C20 1.384(7) . ?
C20 C21 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.390(6) . ?
C25 C26 1.395(7) . ?
C26 C27 1.388(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.389(7) . ?
C31 C32 1.395(7) . ?
C32 C33 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.347(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.413(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.526(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.453(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
