#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:56:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557608.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_1557608
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            'C22 H48 Cl2 N2 Ni O3 P2 U'
_chemical_formula_weight         818.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_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                90
_cell_angle_beta                 95.165(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3508(18)
_cell_length_b                   12.914(2)
_cell_length_c                   20.597(4)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.27
_cell_measurement_theta_min      3.75
_cell_volume                     3006.9(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25349
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.617
_diffrn_reflns_theta_min         3.518
_exptl_absorpt_coefficient_mu    16.624
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.361
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+266.9225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4562
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00389a2.cif
_cod_data_source_block           f111_a
_cod_depositor_comments
;Adding full bibliography for 1557604--1557610.cif.

 Adding full bibliography for 1557604--1557610.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557608
_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+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_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
Ni1 Ni 0.7334(2) 0.6411(2) 0.28294(14) 0.0313(6) Uani 1 1 d . . . . .
U1 U 0.73684(5) 0.47463(5) 0.35581(3) 0.0316(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7300(5) 0.5604(4) 0.4756(3) 0.0437(12) Uani 1 1 d . . . . .
Cl2 Cl 0.7479(4) 0.8070(4) 0.2308(3) 0.0401(11) Uani 1 1 d . . . . .
N1 N 0.9313(15) 0.4994(13) 0.3511(8) 0.037(4) Uani 1 1 d . . . . .
N2 N 0.5421(15) 0.4968(13) 0.3329(9) 0.038(4) Uani 1 1 d . . . . .
O1 O 0.8626(13) 0.3495(12) 0.4283(8) 0.047(4) Uani 1 1 d . . . . .
O2 O 0.6154(12) 0.3402(10) 0.4086(6) 0.034(3) Uani 1 1 d . . . . .
P1 P 0.9244(4) 0.6053(4) 0.3062(3) 0.0332(11) Uani 1 1 d . . . . .
P2 P 0.5437(4) 0.5992(4) 0.2847(3) 0.0318(11) Uani 1 1 d . . . . .
C1 C 1.0231(18) 0.4415(18) 0.3876(12) 0.045(6) Uani 1 1 d . . . . .
H1A H 1.0452 0.4781 0.4291 0.054 Uiso 1 1 d R U . . .
H1B H 1.0943 0.4362 0.3634 0.054 Uiso 1 1 d R U . . .
C2 C 0.975(2) 0.332(2) 0.4025(11) 0.048(6) Uani 1 1 d . . . . .
H2A H 0.9657 0.2901 0.3622 0.057 Uiso 1 1 d R U . . .
H2B H 1.0305 0.2959 0.4350 0.057 Uiso 1 1 d R U . . .
C3 C 0.799(2) 0.2574(18) 0.4405(12) 0.045(5) Uani 1 1 d . . . . .
H3A H 0.8434 0.2161 0.4751 0.054 Uiso 1 1 d R U . . .
H3B H 0.7891 0.2147 0.4004 0.054 Uiso 1 1 d R U . . .
C4 C 0.679(2) 0.286(2) 0.4614(13) 0.059(7) Uani 1 1 d . . . . .
H4A H 0.6354 0.2235 0.4729 0.071 Uiso 1 1 d R U . . .
H4B H 0.6890 0.3318 0.5001 0.071 Uiso 1 1 d R U . . .
C5 C 0.5047(18) 0.3873(18) 0.4250(11) 0.042(5) Uani 1 1 d . . . . .
H5A H 0.5211 0.4394 0.4599 0.050 Uiso 1 1 d R U . . .
H5B H 0.4520 0.3335 0.4407 0.050 Uiso 1 1 d R U . . .
C6 C 0.4461(18) 0.4391(18) 0.3637(12) 0.045(6) Uani 1 1 d . . . . .
H6A H 0.4102 0.3860 0.3334 0.054 Uiso 1 1 d R U . . .
H6B H 0.3831 0.4872 0.3750 0.054 Uiso 1 1 d R U . . .
C7 C 1.0101(18) 0.708(2) 0.3514(11) 0.047(6) Uani 1 1 d . . . . .
H7 H 1.0109 0.7693 0.3218 0.056 Uiso 1 1 d R U . . .
C8 C 1.136(2) 0.684(2) 0.3733(14) 0.062(7) Uani 1 1 d . . . . .
H8A H 1.1797 0.7484 0.3816 0.093 Uiso 1 1 d R U . . .
H8B H 1.1712 0.6441 0.3395 0.093 Uiso 1 1 d R U . . .
H8C H 1.1391 0.6428 0.4136 0.093 Uiso 1 1 d R U . . .
C9 C 0.940(3) 0.7413(19) 0.4103(12) 0.058(7) Uani 1 1 d . . . . .
H9A H 0.9426 0.6849 0.4421 0.088 Uiso 1 1 d R U . . .
H9B H 0.8577 0.7572 0.3954 0.088 Uiso 1 1 d R U . . .
H9C H 0.9780 0.8030 0.4306 0.088 Uiso 1 1 d R U . . .
C10 C 1.0087(18) 0.579(2) 0.2338(11) 0.048(6) Uani 1 1 d . . . . .
H10 H 1.0783 0.5340 0.2477 0.058 Uiso 1 1 d R U . . .
C11 C 0.929(2) 0.519(2) 0.1838(12) 0.059(7) Uani 1 1 d . . . . .
H11A H 0.8501 0.5513 0.1801 0.088 Uiso 1 1 d R U . . .
H11B H 0.9223 0.4471 0.1977 0.088 Uiso 1 1 d R U . . .
H11C H 0.9613 0.5215 0.1413 0.088 Uiso 1 1 d R U . . .
C12 C 1.051(2) 0.678(2) 0.2050(13) 0.056(7) Uani 1 1 d . . . . .
H12A H 1.0979 0.6610 0.1687 0.084 Uiso 1 1 d R U . . .
H12B H 1.1006 0.7162 0.2383 0.084 Uiso 1 1 d R U . . .
H12C H 0.9835 0.7211 0.1890 0.084 Uiso 1 1 d R U . . .
C13 C 0.4703(18) 0.5654(17) 0.2045(11) 0.039(5) Uani 1 1 d . . . . .
H13 H 0.4542 0.6315 0.1800 0.046 Uiso 1 1 d R U . . .
C14 C 0.354(2) 0.508(2) 0.2058(13) 0.063(8) Uani 1 1 d . . . . .
H14A H 0.3218 0.4919 0.1611 0.095 Uiso 1 1 d R U . . .
H14B H 0.2974 0.5513 0.2267 0.095 Uiso 1 1 d R U . . .
H14C H 0.3660 0.4429 0.2304 0.095 Uiso 1 1 d R U . . .
C15 C 0.5531(19) 0.5018(19) 0.1665(11) 0.048(6) Uani 1 1 d . . . . .
H15A H 0.5606 0.4321 0.1852 0.071 Uiso 1 1 d R U . . .
H15B H 0.6310 0.5352 0.1695 0.071 Uiso 1 1 d R U . . .
H15C H 0.5219 0.4971 0.1207 0.071 Uiso 1 1 d R U . . .
C16 C 0.442(2) 0.6922(19) 0.3161(13) 0.051(6) Uani 1 1 d . . . . .
H16 H 0.3688 0.6537 0.3253 0.061 Uiso 1 1 d R U . . .
C17 C 0.499(3) 0.736(2) 0.3819(15) 0.072(9) Uani 1 1 d . . . . .
H17A H 0.5675 0.7782 0.3740 0.108 Uiso 1 1 d R U . . .
H17B H 0.5235 0.6781 0.4108 0.108 Uiso 1 1 d R U . . .
H17C H 0.4407 0.7783 0.4022 0.108 Uiso 1 1 d R U . . .
C18 C 0.4028(14) 0.7824(11) 0.2668(8) 0.046(5) Uani 1 1 d . . . . .
H18A H 0.3628 0.8374 0.2892 0.069 Uiso 1 1 d R U . . .
H18B H 0.3486 0.7542 0.2314 0.069 Uiso 1 1 d R U . . .
H18C H 0.4729 0.8108 0.2488 0.069 Uiso 1 1 d R U . . .
O3 O 0.8489(14) 0.8974(11) 0.5347(8) 0.24(3) Uani 1 1 d R . . . .
C19 C 0.8152(14) 1.0030(11) 0.5194(8) 0.22(3) Uani 1 1 d R . . . .
H19A H 0.8611 1.0301 0.4863 0.260 Uiso 1 1 d R U . . .
H19B H 0.8276 1.0458 0.5575 0.260 Uiso 1 1 d R U . . .
C20 C 0.6835(14) 1.0003(11) 0.4948(8) 0.22(3) Uani 1 1 d R . . . .
H20A H 0.6724 0.9874 0.4488 0.260 Uiso 1 1 d R U . . .
H20B H 0.6445 1.0637 0.5044 0.260 Uiso 1 1 d R U . . .
C21 C 0.6391(14) 0.9091(11) 0.5340(8) 0.15(2) Uani 1 1 d R . . . .
H21A H 0.5686 0.8791 0.5126 0.174 Uiso 1 1 d R U . . .
H21B H 0.6241 0.9299 0.5773 0.174 Uiso 1 1 d R U . . .
C22 C 0.7442(14) 0.8341(11) 0.5351(8) 0.130(18) Uani 1 1 d R . . . .
H22A H 0.7481 0.7918 0.5735 0.156 Uiso 1 1 d R U . . .
H22B H 0.7364 0.7899 0.4975 0.156 Uiso 1 1 d 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'
Ni Ni -1.3357 3.2904 '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'
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
P2 Ni1 P1 150.6(2) . . ?
P2 Ni1 Cl2 109.2(2) . . ?
P1 Ni1 Cl2 100.2(2) . . ?
P2 Ni1 U1 75.85(15) . . ?
P1 Ni1 U1 75.06(16) . . ?
Cl2 Ni1 U1 170.77(18) . . ?
N2 U1 N1 158.6(6) . . ?
N2 U1 O2 67.1(5) . . ?
N1 U1 O2 134.0(5) . . ?
N2 U1 O1 134.1(5) . . ?
N1 U1 O1 67.3(5) . . ?
O2 U1 O1 67.1(5) . . ?
N2 U1 Ni1 79.1(4) . . ?
N1 U1 Ni1 79.7(4) . . ?
O2 U1 Ni1 146.2(3) . . ?
O1 U1 Ni1 146.5(3) . . ?
N2 U1 Cl1 91.8(5) . . ?
N1 U1 Cl1 95.2(5) . . ?
O2 U1 Cl1 80.1(3) . . ?
O1 U1 Cl1 77.7(4) . . ?
Ni1 U1 Cl1 100.70(14) . . ?
N2 U1 Cl2 94.6(5) . 2_645 ?
N1 U1 Cl2 88.0(5) . 2_645 ?
O2 U1 Cl2 79.2(3) . 2_645 ?
O1 U1 Cl2 79.7(4) . 2_645 ?
Ni1 U1 Cl2 105.42(13) . 2_645 ?
Cl1 U1 Cl2 153.83(17) . 2_645 ?
N2 U1 P1 125.5(4) . . ?
N1 U1 P1 33.3(4) . . ?
O2 U1 P1 167.4(3) . . ?
O1 U1 P1 100.4(3) . . ?
Ni1 U1 P1 46.43(11) . . ?
Cl1 U1 P1 99.25(16) . . ?
Cl2 U1 P1 97.58(15) 2_645 . ?
N2 U1 P2 33.1(4) . . ?
N1 U1 P2 125.7(4) . . ?
O2 U1 P2 100.2(3) . . ?
O1 U1 P2 167.0(3) . . ?
Ni1 U1 P2 46.09(11) . . ?
Cl1 U1 P2 98.41(16) . . ?
Cl2 U1 P2 100.74(15) 2_645 . ?
P1 U1 P2 92.44(14) . . ?
Ni1 Cl2 U1 167.2(2) . 2_655 ?
C1 N1 P1 136.1(15) . . ?
C1 N1 U1 124.9(12) . . ?
P1 N1 U1 98.4(8) . . ?
C6 N2 P2 134.0(14) . . ?
C6 N2 U1 126.0(13) . . ?
P2 N2 U1 99.5(8) . . ?
C3 O1 C2 114.4(17) . . ?
C3 O1 U1 111.5(13) . . ?
C2 O1 U1 110.6(12) . . ?
C4 O2 C5 114.5(15) . . ?
C4 O2 U1 113.8(13) . . ?
C5 O2 U1 109.1(11) . . ?
N1 P1 C7 108.5(10) . . ?
N1 P1 C10 107.0(10) . . ?
C7 P1 C10 104.4(11) . . ?
N1 P1 Ni1 106.8(6) . . ?
C7 P1 Ni1 114.7(8) . . ?
C10 P1 Ni1 115.0(7) . . ?
N1 P1 U1 48.3(6) . . ?
C7 P1 U1 126.6(7) . . ?
C10 P1 U1 127.1(8) . . ?
Ni1 P1 U1 58.51(13) . . ?
N2 P2 C16 105.7(10) . . ?
N2 P2 C13 108.8(10) . . ?
C16 P2 C13 103.0(11) . . ?
N2 P2 Ni1 105.5(6) . . ?
C16 P2 Ni1 119.3(8) . . ?
C13 P2 Ni1 113.9(7) . . ?
N2 P2 U1 47.5(6) . . ?
C16 P2 U1 129.7(9) . . ?
C13 P2 U1 124.5(7) . . ?
Ni1 P2 U1 58.06(13) . . ?
N1 C1 C2 109.1(17) . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 105.5(18) . . ?
O1 C2 H2A 111.0 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.6 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 109.1(19) . . ?
O1 C3 H3A 110.1 . . ?
C4 C3 H3A 109.8 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 108.1(17) . . ?
O2 C4 H4A 110.5 . . ?
C3 C4 H4A 110.6 . . ?
O2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 108.2(16) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 110.0 . . ?
O2 C5 H5B 110.0 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C5 106.6(16) . . ?
N2 C6 H6A 110.4 . . ?
C5 C6 H6A 110.0 . . ?
N2 C6 H6B 110.7 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 C9 111(2) . . ?
C8 C7 P1 116.6(19) . . ?
C9 C7 P1 107.9(15) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 H7 106.7 . . ?
P1 C7 H7 107.2 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 110.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 108.7 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 111(2) . . ?
C12 C10 P1 111.2(18) . . ?
C11 C10 P1 108.4(14) . . ?
C12 C10 H10 109.4 . . ?
C11 C10 H10 108.1 . . ?
P1 C10 H10 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.8 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 108.8 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 110.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 108.9(19) . . ?
C15 C13 P2 109.9(15) . . ?
C14 C13 P2 115.2(16) . . ?
C15 C13 H13 107.2 . . ?
C14 C13 H13 108.0 . . ?
P2 C13 H13 107.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 110.0 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.0 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 110.0 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 111.3(19) . . ?
C17 C16 P2 108.8(17) . . ?
C18 C16 P2 114.0(14) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.3 . . ?
P2 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.6 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 110.3 . . ?
C16 C18 H18B 109.0 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O3 C22 109.5 . . ?
O3 C19 C20 106.4 . . ?
O3 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O3 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 101.5 . . ?
C19 C20 H20A 111.5 . . ?
C21 C20 H20A 111.5 . . ?
C19 C20 H20B 111.5 . . ?
C21 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
C22 C21 C20 101.5 . . ?
C22 C21 H21A 111.5 . . ?
C20 C21 H21A 111.5 . . ?
C22 C21 H21B 111.5 . . ?
C20 C21 H21B 111.5 . . ?
H21A C21 H21B 109.3 . . ?
O3 C22 C21 106.4 . . ?
O3 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
O3 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.6 . . ?
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
Ni1 P2 2.224(5) . ?
Ni1 P1 2.226(5) . ?
Ni1 Cl2 2.409(5) . ?
Ni1 U1 2.620(3) . ?
U1 N2 2.236(17) . ?
U1 N1 2.241(16) . ?
U1 O2 2.523(13) . ?
U1 O1 2.548(15) . ?
U1 Cl1 2.711(5) . ?
U1 Cl2 2.820(5) 2_645 ?
U1 P1 2.969(5) . ?
U1 P2 2.994(5) . ?
Cl2 U1 2.820(5) 2_655 ?
N1 C1 1.44(3) . ?
N1 P1 1.648(16) . ?
N2 C6 1.51(3) . ?
N2 P2 1.656(17) . ?
O1 C3 1.42(3) . ?
O1 C2 1.45(3) . ?
O2 C4 1.43(3) . ?
O2 C5 1.46(2) . ?
P1 C7 1.85(2) . ?
P1 C10 1.87(2) . ?
P2 C16 1.83(2) . ?
P2 C13 1.83(2) . ?
C1 C2 1.55(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9901 . ?
C2 H2B 0.9900 . ?
C3 C4 1.51(3) . ?
C3 H3A 0.9901 . ?
C3 H3B 0.9901 . ?
C4 H4A 0.9901 . ?
C4 H4B 0.9900 . ?
C5 C6 1.53(3) . ?
C5 H5A 0.9899 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.49(3) . ?
C7 C9 1.57(3) . ?
C7 H7 0.9999 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9801 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.51(3) . ?
C10 C11 1.52(4) . ?
C10 H10 0.9999 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9801 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9801 . ?
C13 C15 1.52(3) . ?
C13 C14 1.52(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9802 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9801 . ?
C16 C17 1.55(4) . ?
C16 C18 1.58(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9799 . ?
C18 H18A 0.9799 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O3 C19 1.4432 . ?
O3 C22 1.4433 . ?
C19 C20 1.5349 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9599 . ?
C20 C21 1.5387 . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9600 . ?
C21 C22 1.5349 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9601 . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9599 . ?
