# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1979169'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Cl2 N2 O2 P2 U'
_chemical_formula_weight         715.44

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7105(10)
_cell_length_b                   28.115(2)
_cell_length_c                   8.1727(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.391(2)
_cell_angle_gamma                90
_cell_volume                     2815.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24325
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6512
_reflns_number_gt                5770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+14.1959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6512
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.92050(2) 0.13083(2) 0.63456(3) 0.01549(11) Uani 1 1 d . . . . .
C16 C 1.2442(7) 0.1518(3) 1.1582(10) 0.0356(18) Uani 1 1 d . . . . .
H16A H 1.2958 0.1264 1.1672 0.053 Uiso 1 1 calc R U . . .
H16B H 1.1777 0.1396 1.1765 0.053 Uiso 1 1 calc R U . . .
H16C H 1.2739 0.1756 1.2421 0.053 Uiso 1 1 calc R U . . .
P2 P 1.16354(14) 0.12871(6) 0.8130(2) 0.0188(3) Uani 1 1 d . . . . .
Cl1 Cl 0.93815(14) 0.06928(7) 0.3987(2) 0.0267(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91955(14) 0.18125(6) 0.9103(2) 0.0267(4) Uani 1 1 d . . . . .
P1 P 0.67080(15) 0.12049(8) 0.5405(3) 0.0287(4) Uani 1 1 d . . . . .
O2 O 0.9025(4) 0.05865(16) 0.8006(6) 0.0196(9) Uani 1 1 d . . . . .
O1 O 0.9270(4) 0.19543(19) 0.4300(6) 0.0243(10) Uani 1 1 d . . . . .
N1 N 0.7571(4) 0.1586(2) 0.4875(7) 0.0217(11) Uani 1 1 d . . . . .
N2 N 1.0864(4) 0.1587(2) 0.6463(7) 0.0206(11) Uani 1 1 d . . . . .
C11 C 1.2815(5) 0.1061(3) 0.7393(9) 0.0247(14) Uani 1 1 d . . . . .
H11 H 1.3187 0.1332 0.7036 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7357(6) 0.1972(3) 0.3637(10) 0.0311(16) Uani 1 1 d . . . . .
H2A H 0.7275 0.2270 0.4186 0.037 Uiso 1 1 calc R U . . .
H2B H 0.6690 0.1910 0.2759 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1160(6) 0.1974(3) 0.5501(9) 0.0239(14) Uani 1 1 d . . . . .
H4A H 1.1868 0.1916 0.5302 0.029 Uiso 1 1 calc R U . . .
H4B H 1.1193 0.2272 0.6114 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5799(6) 0.0967(3) 0.3386(12) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.5344 0.1227 0.2783 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0289(6) 0.1997(3) 0.3840(9) 0.0270(15) Uani 1 1 d . . . . .
H3A H 1.0322 0.2297 0.3268 0.032 Uiso 1 1 calc R U . . .
H3B H 1.0372 0.1739 0.3099 0.032 Uiso 1 1 calc R U . . .
C14 C 1.2204(6) 0.1742(3) 0.9791(10) 0.0282(15) Uani 1 1 d . . . . .
H14 H 1.1613 0.1971 0.9731 0.034 Uiso 1 1 calc R U . . .
C13 C 1.3627(6) 0.0798(3) 0.8838(11) 0.0374(19) Uani 1 1 d . . . . .
H13A H 1.3259 0.0543 0.9240 0.056 Uiso 1 1 calc R U . . .
H13B H 1.3921 0.1016 0.9751 0.056 Uiso 1 1 calc R U . . .
H13C H 1.4210 0.0671 0.8427 0.056 Uiso 1 1 calc R U . . .
C12 C 1.2375(6) 0.0736(3) 0.5872(10) 0.0359(18) Uani 1 1 d . . . . .
H12A H 1.2965 0.0632 0.5432 0.054 Uiso 1 1 calc R U . . .
H12B H 1.1852 0.0907 0.5007 0.054 Uiso 1 1 calc R U . . .
H12C H 1.2029 0.0465 0.6219 0.054 Uiso 1 1 calc R U . . .
C15 C 1.3166(7) 0.2033(3) 0.9541(12) 0.043(2) Uani 1 1 d . . . . .
H15A H 1.3327 0.2286 1.0360 0.064 Uiso 1 1 calc R U . . .
H15B H 1.2981 0.2165 0.8417 0.064 Uiso 1 1 calc R U . . .
H15C H 1.3793 0.1831 0.9688 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8313(6) 0.1999(3) 0.2874(9) 0.0296(16) Uani 1 1 d . . . . .
H1A H 0.8284 0.1742 0.2069 0.035 Uiso 1 1 calc R U . . .
H1B H 0.8318 0.2300 0.2297 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5697(7) 0.1518(4) 0.6289(13) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.5089 0.1298 0.6205 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6462(8) 0.0767(4) 0.2259(13) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.6944 0.0525 0.2863 0.080 Uiso 1 1 calc R U . . .
H6B H 0.6883 0.1017 0.1941 0.080 Uiso 1 1 calc R U . . .
H6C H 0.5981 0.0632 0.1259 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6165(10) 0.1626(5) 0.8155(14) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.6796 0.1825 0.8301 0.101 Uiso 1 1 calc R U . . .
H10B H 0.6369 0.1334 0.8766 0.101 Uiso 1 1 calc R U . . .
H10C H 0.5626 0.1786 0.8583 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5062(10) 0.0580(5) 0.3752(17) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.4557 0.0483 0.2711 0.104 Uiso 1 1 calc R U . . .
H7B H 0.4666 0.0701 0.4514 0.104 Uiso 1 1 calc R U . . .
H7C H 0.5496 0.0313 0.4263 0.104 Uiso 1 1 calc R U . . .
C9 C 0.5212(11) 0.1974(5) 0.5370(18) 0.084(5) Uani 1 1 d . . . . .
H9A H 0.4607 0.2076 0.5781 0.126 Uiso 1 1 calc R U . . .
H9B H 0.4965 0.1914 0.4172 0.126 Uiso 1 1 calc R U . . .
H9C H 0.5758 0.2219 0.5580 0.126 Uiso 1 1 calc R U . . .
C17 C 0.8529(6) 0.0150(2) 0.7200(9) 0.0247(14) Uani 1 1 d . . . . .
H17A H 0.9085 -0.0076 0.7101 0.030 Uiso 1 1 calc R U . . .
H17B H 0.8061 0.0215 0.6077 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8893(7) 0.0606(2) 0.9736(9) 0.0293(16) Uani 1 1 d . . . . .
H20A H 0.8373 0.0851 0.9822 0.035 Uiso 1 1 calc R U . . .
H20B H 0.9585 0.0674 1.0546 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8483(7) 0.0124(3) 1.0074(10) 0.0368(19) Uani 1 1 d . . . . .
H19A H 0.9083 -0.0088 1.0578 0.044 Uiso 1 1 calc R U . . .
H19B H 0.8004 0.0147 1.0818 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7874(8) -0.0041(3) 0.8342(11) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.7138 0.0085 0.8027 0.053 Uiso 1 1 calc R U . . .
H18B H 0.7839 -0.0386 0.8292 0.053 Uiso 1 1 calc R U . . .


_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 N2 2.227(5) . ?
U1 N1 2.245(5) . ?
U1 O1 2.485(5) . ?
U1 O2 2.485(5) . ?
U1 Cl1 2.6441(17) . ?
U1 Cl2 2.6653(17) . ?
U1 P2 3.0466(18) . ?
U1 P1 3.0747(19) . ?
C16 C14 1.548(11) . ?
P2 N2 1.678(6) . ?
P2 C14 1.865(8) . ?
P2 C11 1.869(7) . ?
P1 N1 1.671(6) . ?
P1 C8 1.855(9) . ?
P1 C5 1.869(9) . ?
O2 C17 1.455(8) . ?
O2 C20 1.468(8) . ?
O1 C3 1.446(8) . ?
O1 C1 1.450(8) . ?
N1 C2 1.460(9) . ?
N2 C4 1.451(8) . ?
C11 C12 1.525(10) . ?
C11 C13 1.537(10) . ?
C2 C1 1.508(11) . ?
C4 C3 1.508(10) . ?
C5 C6 1.512(14) . ?
C5 C7 1.515(13) . ?
C14 C15 1.530(11) . ?
C8 C10 1.513(15) . ?
C8 C9 1.530(16) . ?
C17 C18 1.505(11) . ?
C20 C19 1.502(10) . ?
C19 C18 1.496(11) . ?

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 129.2(2) . . ?
N2 U1 O1 64.66(18) . . ?
N1 U1 O1 64.98(19) . . ?
N2 U1 O2 119.13(18) . . ?
N1 U1 O2 111.70(18) . . ?
O1 U1 O2 171.33(16) . . ?
N2 U1 Cl1 89.92(16) . . ?
N1 U1 Cl1 94.73(15) . . ?
O1 U1 Cl1 87.91(13) . . ?
O2 U1 Cl1 84.36(11) . . ?
N2 U1 Cl2 89.63(15) . . ?
N1 U1 Cl2 93.25(15) . . ?
O1 U1 Cl2 100.86(12) . . ?
O2 U1 Cl2 87.18(11) . . ?
Cl1 U1 Cl2 170.05(6) . . ?
N2 U1 P2 32.66(14) . . ?
N1 U1 P2 159.94(15) . . ?
O1 U1 P2 97.22(11) . . ?
O2 U1 P2 87.21(11) . . ?
Cl1 U1 P2 93.71(5) . . ?
Cl2 U1 P2 80.63(5) . . ?
N2 U1 P1 161.21(15) . . ?
N1 U1 P1 32.04(15) . . ?
O1 U1 P1 96.74(11) . . ?
O2 U1 P1 79.67(11) . . ?
Cl1 U1 P1 92.16(6) . . ?
Cl2 U1 P1 91.46(6) . . ?
P2 U1 P1 165.03(5) . . ?
N2 P2 C14 106.1(3) . . ?
N2 P2 C11 104.7(3) . . ?
C14 P2 C11 106.2(3) . . ?
N2 P2 U1 45.74(19) . . ?
C14 P2 U1 118.8(2) . . ?
C11 P2 U1 130.6(2) . . ?
N1 P1 C8 111.5(4) . . ?
N1 P1 C5 107.2(3) . . ?
C8 P1 C5 100.6(4) . . ?
N1 P1 U1 45.47(19) . . ?
C8 P1 U1 129.3(4) . . ?
C5 P1 U1 127.6(3) . . ?
C17 O2 C20 108.7(5) . . ?
C17 O2 U1 122.2(4) . . ?
C20 O2 U1 123.1(4) . . ?
C3 O1 C1 113.7(5) . . ?
C3 O1 U1 115.3(4) . . ?
C1 O1 U1 115.7(4) . . ?
C2 N1 P1 129.9(5) . . ?
C2 N1 U1 127.3(4) . . ?
P1 N1 U1 102.5(3) . . ?
C4 N2 P2 129.6(5) . . ?
C4 N2 U1 128.3(4) . . ?
P2 N2 U1 101.6(3) . . ?
C12 C11 C13 111.4(7) . . ?
C12 C11 P2 108.3(5) . . ?
C13 C11 P2 110.4(5) . . ?
N1 C2 C1 107.5(6) . . ?
N2 C4 C3 106.6(6) . . ?
C6 C5 C7 109.1(9) . . ?
C6 C5 P1 110.9(5) . . ?
C7 C5 P1 110.6(7) . . ?
O1 C3 C4 104.9(5) . . ?
C15 C14 C16 112.4(7) . . ?
C15 C14 P2 116.0(6) . . ?
C16 C14 P2 110.5(5) . . ?
O1 C1 C2 105.0(6) . . ?
C10 C8 C9 109.1(11) . . ?
C10 C8 P1 111.1(7) . . ?
C9 C8 P1 116.0(8) . . ?
O2 C17 C18 105.4(6) . . ?
O2 C20 C19 106.1(6) . . ?
C18 C19 C20 103.0(7) . . ?
C19 C18 C17 104.0(6) . . ?

_refine_diff_density_max         4.911
_refine_diff_density_min         -3.682
_refine_diff_density_rms         0.258

####################################################################### 
# 
# 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_FGF2019041601_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1979170'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Cl2 N2 O2 P2 U'
_chemical_formula_weight         687.39

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'
H H 0.0000 0.0000 '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'
U U -3.9641 10.8496 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.480(2)
_cell_length_b                   14.590(2)
_cell_length_c                   12.5668(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.290(4)
_cell_angle_gamma                90
_cell_volume                     2594.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9629
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      63.24

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    15.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6110
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.786
_diffrn_reflns_theta_max         63.448
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6110
_reflns_number_gt                4783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1255P)²+10.0161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6110
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.67568(2) 0.50005(2) 0.29320(3) 0.03794(17) Uani 1 1 d . . . . .
N1 N 0.6946(6) 0.4172(5) 0.1492(6) 0.0429(17) Uani 1 1 d . . . . .
Cl1 Cl 0.6472(2) 0.65031(17) 0.1670(2) 0.0556(6) Uani 1 1 d . . . . .
C1 C 0.4367(7) 0.5454(8) 0.2621(10) 0.054(3) Uani 1 1 d . . . . .
H1A H 0.436018 0.597272 0.211084 0.065 Uiso 1 1 calc R U . . .
H1AB H 0.380165 0.549576 0.294311 0.065 Uiso 1 1 calc R U . . .
P1 P 0.80469(17) 0.60484(16) 0.4544(2) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.5220(4) 0.5466(5) 0.3460(6) 0.0462(15) Uani 1 1 d . . . . .
C3 C 0.9211(10) 0.7460(6) 0.4268(13) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.942198 0.809542 0.440720 0.088 Uiso 1 1 calc R U . . .
H3B H 0.909221 0.733743 0.348405 0.088 Uiso 1 1 calc R U . . .
H3C H 0.970226 0.704344 0.465028 0.088 Uiso 1 1 calc R U . . .
P2 P 0.80649(18) 0.39479(17) 0.1972(2) 0.0418(5) Uani 1 1 d . . . . .
N2 N 0.6915(6) 0.5826(5) 0.4460(6) 0.0429(17) Uani 1 1 d . . . . .
Cl2 Cl 0.6454(2) 0.35015(17) 0.4046(2) 0.0560(6) Uani 1 1 d . . . . .
O2 O 0.5226(5) 0.4526(5) 0.1622(6) 0.0484(16) Uani 1 1 d . . . . .
C2 C 0.8763(9) 0.5581(8) 0.5820(10) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.939829 0.588020 0.595524 0.064 Uiso 1 1 calc R U . . .
C4 C 0.7510(8) 0.7879(7) 0.4087(11) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.770556 0.852210 0.409538 0.085 Uiso 1 1 calc R U . . .
H4B H 0.697529 0.782037 0.444734 0.085 Uiso 1 1 calc R U . . .
H4C H 0.731956 0.766705 0.333186 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8380(11) 0.4223(10) -0.0153(10) 0.072(3) Uani 1 1 d . . . . .
H5A H 0.881547 0.444473 -0.059494 0.108 Uiso 1 1 calc R U . . .
H5B H 0.777003 0.453427 -0.037629 0.108 Uiso 1 1 calc R U . . .
H5C H 0.829055 0.356048 -0.025625 0.108 Uiso 1 1 calc R U . . .
C8 C 0.7519(8) 0.2127(7) 0.2174(10) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.775584 0.151693 0.242139 0.083 Uiso 1 1 calc R U . . .
H8B H 0.703796 0.206945 0.149899 0.083 Uiso 1 1 calc R U . . .
H8C H 0.723862 0.241548 0.273534 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6202(8) 0.3864(8) 0.0538(9) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.610038 0.433289 -0.004503 0.066 Uiso 1 1 calc R U . . .
H7AB H 0.638823 0.328125 0.023867 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4388(7) 0.4557(8) 0.2046(10) 0.054(3) Uani 1 1 d . . . . .
H6A H 0.438446 0.404406 0.256043 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.382417 0.450038 0.144619 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8340(8) 0.2720(7) 0.1967(9) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.846491 0.255597 0.123790 0.058 Uiso 1 1 calc R U . . .
C00K C 0.8957(10) 0.5436(9) 0.1264(13) 0.070(4) Uani 1 1 d . . . . .
H00A H 0.933852 0.568532 0.077457 0.104 Uiso 1 1 calc R U . . .
H00B H 0.929229 0.552042 0.202115 0.104 Uiso 1 1 calc R U . . .
H00C H 0.834881 0.575644 0.114290 0.104 Uiso 1 1 calc R U . . .
C00M C 0.8788(8) 0.4422(8) 0.1035(9) 0.047(2) Uani 1 1 d . . . . .
H00M H 0.941896 0.411342 0.122278 0.056 Uiso 1 1 calc R U . . .
C00O C 0.9236(10) 0.2537(9) 0.2833(12) 0.065(4) Uani 1 1 d . . . . .
H00D H 0.938437 0.188146 0.284863 0.097 Uiso 1 1 calc R U . . .
H00E H 0.913519 0.272768 0.354761 0.097 Uiso 1 1 calc R U . . .
H00F H 0.976303 0.288584 0.265835 0.097 Uiso 1 1 calc R U . . .
C013 C 0.5333(8) 0.3738(7) 0.0973(9) 0.054(2) Uani 1 1 d . . . . .
H01A H 0.477591 0.367484 0.036639 0.064 Uiso 1 1 calc R U . . .
H01B H 0.538750 0.317597 0.142387 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8896(11) 0.4554(10) 0.5674(12) 0.068(4) Uani 1 1 d . . . . .
H13A H 0.933836 0.431184 0.631239 0.103 Uiso 1 1 calc R U . . .
H13B H 0.914976 0.444942 0.502070 0.103 Uiso 1 1 calc R U . . .
H13C H 0.828579 0.424244 0.559486 0.103 Uiso 1 1 calc R U . . .
C14 C 0.8313(8) 0.7312(7) 0.4673(9) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.843716 0.747827 0.546307 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8318(11) 0.5771(10) 0.6799(9) 0.071(4) Uani 1 1 d . . . . .
H12A H 0.875565 0.558079 0.746882 0.106 Uiso 1 1 calc R U . . .
H12B H 0.772635 0.542621 0.671969 0.106 Uiso 1 1 calc R U . . .
H12C H 0.818686 0.642804 0.683530 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6182(7) 0.6136(7) 0.5027(9) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.637283 0.671860 0.541489 0.059 Uiso 1 1 calc R U . . .
H11B H 0.607937 0.567084 0.556351 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5298(8) 0.6268(8) 0.4168(10) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.474086 0.631453 0.450484 0.067 Uiso 1 1 calc R U . . .
H10B H 0.534122 0.683503 0.374842 0.067 Uiso 1 1 calc R U . . .


_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 N2 2.237(8) . ?
U1 N1 2.242(7) . ?
U1 O3 2.547(6) . ?
U1 O2 2.559(7) . ?
U1 Cl2 2.683(2) . ?
U1 Cl1 2.686(3) . ?
U1 P1 2.885(3) . ?
U1 P2 2.894(2) . ?
N1 C7 1.500(13) . ?
N1 P2 1.636(9) . ?
C1 O3 1.443(12) . ?
C1 C6 1.498(16) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
P1 N2 1.651(8) . ?
P1 C2 1.844(12) . ?
P1 C14 1.883(11) . ?
O3 C10 1.460(13) . ?
C3 C14 1.510(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
P2 C9 1.836(11) . ?
P2 C00M 1.867(11) . ?
N2 C11 1.469(12) . ?
O2 C6 1.426(13) . ?
O2 C013 1.436(13) . ?
C2 C13 1.53(2) . ?
C2 C12 1.531(17) . ?
C2 H2 1.0000 . ?
C4 C14 1.488(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C00M 1.512(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 C9 1.537(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C013 1.486(17) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C9 C00O 1.530(17) . ?
C9 H9 1.0000 . ?
C00K C00M 1.517(18) . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C00M H00M 1.0000 . ?
C00O H00D 0.9800 . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 C10 1.501(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 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
N2 U1 N1 167.4(3) . . ?
N2 U1 O3 64.4(3) . . ?
N1 U1 O3 128.2(3) . . ?
N2 U1 O2 127.9(3) . . ?
N1 U1 O2 64.7(3) . . ?
O3 U1 O2 63.6(2) . . ?
N2 U1 Cl2 89.4(2) . . ?
N1 U1 Cl2 92.5(2) . . ?
O3 U1 Cl2 80.35(17) . . ?
O2 U1 Cl2 84.22(17) . . ?
N2 U1 Cl1 92.4(2) . . ?
N1 U1 Cl1 89.6(2) . . ?
O3 U1 Cl1 84.46(17) . . ?
O2 U1 Cl1 80.69(17) . . ?
Cl2 U1 Cl1 162.18(8) . . ?
N2 U1 P1 34.8(2) . . ?
N1 U1 P1 132.9(2) . . ?
O3 U1 P1 98.43(16) . . ?
O2 U1 P1 159.72(16) . . ?
Cl2 U1 P1 102.65(8) . . ?
Cl1 U1 P1 88.70(8) . . ?
N2 U1 P2 133.4(2) . . ?
N1 U1 P2 34.3(2) . . ?
O3 U1 P2 159.43(16) . . ?
O2 U1 P2 98.19(16) . . ?
Cl2 U1 P2 88.80(8) . . ?
Cl1 U1 P2 102.64(8) . . ?
P1 U1 P2 100.99(6) . . ?
C7 N1 P2 136.2(7) . . ?
C7 N1 U1 128.0(7) . . ?
P2 N1 U1 95.2(3) . . ?
O3 C1 C6 105.1(9) . . ?
O3 C1 H1A 110.7 . . ?
C6 C1 H1A 110.7 . . ?
O3 C1 H1AB 110.7 . . ?
C6 C1 H1AB 110.7 . . ?
H1A C1 H1AB 108.8 . . ?
N2 P1 C2 110.5(5) . . ?
N2 P1 C14 112.3(5) . . ?
C2 P1 C14 102.7(5) . . ?
N2 P1 U1 50.6(3) . . ?
C2 P1 U1 125.1(4) . . ?
C14 P1 U1 132.0(4) . . ?
C1 O3 C10 113.5(8) . . ?
C1 O3 U1 117.7(6) . . ?
C10 O3 U1 114.5(5) . . ?
C14 C3 H3A 109.5 . . ?
C14 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C14 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 P2 C9 113.1(5) . . ?
N1 P2 C00M 109.7(5) . . ?
C9 P2 C00M 102.0(5) . . ?
N1 P2 U1 50.5(3) . . ?
C9 P2 U1 132.9(4) . . ?
C00M P2 U1 124.8(4) . . ?
C11 N2 P1 135.8(7) . . ?
C11 N2 U1 129.0(6) . . ?
P1 N2 U1 94.6(3) . . ?
C6 O2 C013 116.2(8) . . ?
C6 O2 U1 116.1(6) . . ?
C013 O2 U1 113.5(6) . . ?
C13 C2 C12 111.1(11) . . ?
C13 C2 P1 108.7(7) . . ?
C12 C2 P1 112.1(9) . . ?
C13 C2 H2 108.3 . . ?
C12 C2 H2 108.3 . . ?
P1 C2 H2 108.3 . . ?
C14 C4 H4A 109.5 . . ?
C14 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C14 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C00M C5 H5A 109.5 . . ?
C00M C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C00M C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C013 C7 N1 105.2(8) . . ?
C013 C7 H7A 110.7 . . ?
N1 C7 H7A 110.7 . . ?
C013 C7 H7AB 110.7 . . ?
N1 C7 H7AB 110.7 . . ?
H7A C7 H7AB 108.8 . . ?
O2 C6 C1 108.3(8) . . ?
O2 C6 H6A 110.0 . . ?
C1 C6 H6A 110.0 . . ?
O2 C6 H6AB 110.0 . . ?
C1 C6 H6AB 110.0 . . ?
H6A C6 H6AB 108.4 . . ?
C00O C9 C8 110.5(10) . . ?
C00O C9 P2 108.6(8) . . ?
C8 C9 P2 111.9(7) . . ?
C00O C9 H9 108.6 . . ?
C8 C9 H9 108.6 . . ?
P2 C9 H9 108.6 . . ?
C00M C00K H00A 109.5 . . ?
C00M C00K H00B 109.5 . . ?
H00A C00K H00B 109.5 . . ?
C00M C00K H00C 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C5 C00M C00K 112.8(11) . . ?
C5 C00M P2 113.4(8) . . ?
C00K C00M P2 109.3(7) . . ?
C5 C00M H00M 107.0 . . ?
C00K C00M H00M 107.0 . . ?
P2 C00M H00M 107.0 . . ?
C9 C00O H00D 109.5 . . ?
C9 C00O H00E 109.5 . . ?
H00D C00O H00E 109.5 . . ?
C9 C00O H00F 109.5 . . ?
H00D C00O H00F 109.5 . . ?
H00E C00O H00F 109.5 . . ?
O2 C013 C7 108.2(8) . . ?
O2 C013 H01A 110.1 . . ?
C7 C013 H01A 110.1 . . ?
O2 C013 H01B 110.1 . . ?
C7 C013 H01B 110.1 . . ?
H01A C013 H01B 108.4 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C3 113.1(10) . . ?
C4 C14 P1 112.2(7) . . ?
C3 C14 P1 106.6(7) . . ?
C4 C14 H14 108.3 . . ?
C3 C14 H14 108.3 . . ?
P1 C14 H14 108.3 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 C10 106.6(8) . . ?
N2 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
N2 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O3 C10 C11 106.2(8) . . ?
O3 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
O3 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?

_refine_diff_density_max         2.719
_refine_diff_density_min         -4.676
_refine_diff_density_rms         0.292

####################################################################### 
# 
# 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_F666_a
_database_code_depnum_ccdc_archive 'CCDC 1979172'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H88 Cl4 N4 O4 P4 Pd2 U2'
_chemical_formula_weight         1643.68

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   16.3226(16)
_cell_length_b                   22.813(2)
_cell_length_c                   14.7718(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5500.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.896
_cell_measurement_theta_max      53.73

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    17.973
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65527
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.896
_diffrn_reflns_theta_max         54.027
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5045
_reflns_number_gt                3835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+14.8317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5045
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.61333(2) 0.53059(2) 0.41152(2) 0.01860(8) Uani 1 1 d . . . . .
Pd1 Pd 0.49673(3) 0.58984(2) 0.56611(3) 0.02628(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74682(10) 0.51213(7) 0.51476(11) 0.0290(4) Uani 1 1 d . . . . .
Cl2 Cl 0.55944(9) 0.48146(7) 0.58429(10) 0.0237(4) Uani 1 1 d . . . . .
N1 N 0.6640(3) 0.4614(2) 0.3189(3) 0.0200(12) Uani 1 1 d . . . . .
N2 N 0.6403(3) 0.6281(2) 0.4206(3) 0.0208(12) Uani 1 1 d . . . . .
O1 O 0.7322(2) 0.56406(18) 0.3156(3) 0.0208(10) Uani 1 1 d . . . . .
O2 O 0.5483(3) 0.5684(2) 0.2495(3) 0.0303(11) Uani 1 1 d . . . . .
P1 P 0.60982(10) 0.39976(7) 0.33223(11) 0.0212(4) Uani 1 1 d . . . . .
P2 P 0.58051(10) 0.65762(7) 0.50020(11) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.7359(4) 0.4669(3) 0.2586(4) 0.0287(16) Uani 1 1 d . . . . .
H1A H 0.7176 0.4737 0.1955 0.034 Uiso 1 1 calc R U . . .
H1B H 0.7685 0.4303 0.2601 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7875(4) 0.5179(3) 0.2906(5) 0.0261(16) Uani 1 1 d . . . . .
H2A H 0.8212 0.5061 0.3433 0.031 Uiso 1 1 calc R U . . .
H2B H 0.8245 0.5312 0.2417 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7737(4) 0.6154(3) 0.3510(4) 0.0249(15) Uani 1 1 d . . . . .
H3A H 0.8118 0.6319 0.3055 0.030 Uiso 1 1 calc R U . . .
H3B H 0.8050 0.6056 0.4064 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7062(4) 0.6583(3) 0.3721(4) 0.0246(15) Uani 1 1 d . . . . .
H4A H 0.7279 0.6907 0.4098 0.030 Uiso 1 1 calc R U . . .
H4B H 0.6847 0.6753 0.3152 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6514(4) 0.6969(3) 0.5781(4) 0.0242(15) Uani 1 1 d . . . . .
H5 H 0.6799 0.7284 0.5431 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7157(5) 0.6542(3) 0.6132(5) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.7496 0.6737 0.6589 0.060 Uiso 1 1 calc R U . . .
H6B H 0.7503 0.6411 0.5629 0.060 Uiso 1 1 calc R U . . .
H6C H 0.6884 0.6203 0.6405 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6044(4) 0.7254(3) 0.6554(5) 0.0369(18) Uani 1 1 d . . . . .
H7A H 0.5762 0.6951 0.6906 0.055 Uiso 1 1 calc R U . . .
H7B H 0.5639 0.7529 0.6308 0.055 Uiso 1 1 calc R U . . .
H7C H 0.6426 0.7466 0.6947 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5251(4) 0.7196(3) 0.4468(4) 0.0267(16) Uani 1 1 d . . . . .
H8 H 0.4860 0.7347 0.4934 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5761(5) 0.7722(3) 0.4162(5) 0.0399(19) Uani 1 1 d . . . . .
H9A H 0.6160 0.7596 0.3707 0.060 Uiso 1 1 calc R U . . .
H9B H 0.6051 0.7888 0.4684 0.060 Uiso 1 1 calc R U . . .
H9C H 0.5399 0.8020 0.3901 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4729(5) 0.6968(4) 0.3689(6) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.4339 0.7272 0.3503 0.070 Uiso 1 1 calc R U . . .
H10B H 0.4428 0.6619 0.3886 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5083 0.6866 0.3177 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5735(4) 0.3758(3) 0.2192(4) 0.0279(16) Uani 1 1 d . . . . .
H11 H 0.5414 0.3390 0.2294 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6378(5) 0.3610(4) 0.1482(5) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.6111 0.3433 0.0954 0.068 Uiso 1 1 calc R U . . .
H12B H 0.6774 0.3333 0.1737 0.068 Uiso 1 1 calc R U . . .
H12C H 0.6661 0.3969 0.1297 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5124(5) 0.4212(3) 0.1838(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.5418 0.4571 0.1672 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4722 0.4301 0.2312 0.061 Uiso 1 1 calc R U . . .
H13C H 0.4842 0.4055 0.1306 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6837(4) 0.3414(3) 0.3619(5) 0.0281(16) Uani 1 1 d . . . . .
H14 H 0.7298 0.3429 0.3174 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7189(5) 0.3540(3) 0.4566(5) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.6739 0.3582 0.5000 0.069 Uiso 1 1 calc R U . . .
H15B H 0.7508 0.3904 0.4548 0.069 Uiso 1 1 calc R U . . .
H15C H 0.7544 0.3216 0.4751 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6442(5) 0.2806(3) 0.3563(5) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.6794 0.2520 0.3869 0.062 Uiso 1 1 calc R U . . .
H16B H 0.6376 0.2695 0.2927 0.062 Uiso 1 1 calc R U . . .
H16C H 0.5905 0.2815 0.3858 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5997(5) 0.5862(4) 0.1744(5) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.6444 0.5575 0.1654 0.059 Uiso 1 1 calc R U . . .
H17B H 0.6245 0.6250 0.1869 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5483(5) 0.5894(4) 0.0928(5) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.5478 0.5515 0.0602 0.067 Uiso 1 1 calc R U . . .
H18B H 0.5676 0.6205 0.0513 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4650(6) 0.6037(5) 0.1304(7) 0.082(4) Uani 1 1 d . . . . .
H19A H 0.4579 0.6466 0.1373 0.099 Uiso 1 1 calc R U . . .
H19B H 0.4211 0.5885 0.0905 0.099 Uiso 1 1 calc R U . . .
C20 C 0.4635(4) 0.5740(3) 0.2200(5) 0.0353(18) Uani 1 1 d . . . . .
H20A H 0.4318 0.5974 0.2641 0.042 Uiso 1 1 calc R U . . .
H20B H 0.4379 0.5348 0.2146 0.042 Uiso 1 1 calc R U . . .


_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 N1 2.246(5) . ?
U1 N2 2.271(5) . ?
U1 O1 2.520(4) . ?
U1 Cl1 2.6928(16) . ?
U1 O2 2.757(4) . ?
U1 Cl2 2.8339(16) 5_666 ?
U1 Cl2 2.9229(15) . ?
U1 P1 3.2069(17) . ?
U1 P2 3.2251(16) . ?
U1 Pd1 3.2655(6) . ?
U1 Pd1 3.2992(6) 5_666 ?
Pd1 P2 2.2825(17) . ?
Pd1 P1 2.3101(17) 5_666 ?
Pd1 Cl2 2.6893(16) . ?
Pd1 U1 3.2992(6) 5_666 ?
Cl2 U1 2.8340(16) 5_666 ?
N1 C1 1.479(8) . ?
N1 P1 1.673(5) . ?
N2 C4 1.464(8) . ?
N2 P2 1.671(5) . ?
O1 C2 1.435(7) . ?
O1 C3 1.451(7) . ?
O2 C17 1.449(8) . ?
O2 C20 1.456(7) . ?
P1 C14 1.848(7) . ?
P1 C11 1.855(7) . ?
P1 Pd1 2.3100(17) 5_666 ?
P2 C8 1.854(7) . ?
P2 C5 1.862(6) . ?
C1 C2 1.512(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.506(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.523(9) . ?
C5 C6 1.523(9) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.524(10) . ?
C8 C9 1.529(9) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(10) . ?
C11 C13 1.529(9) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.531(9) . ?
C14 C15 1.538(10) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.470(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.505(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.488(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 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
N1 U1 N2 130.73(18) . . ?
N1 U1 O1 65.63(15) . . ?
N2 U1 O1 65.61(16) . . ?
N1 U1 Cl1 86.40(14) . . ?
N2 U1 Cl1 87.87(13) . . ?
O1 U1 Cl1 75.10(10) . . ?
N1 U1 O2 80.38(16) . . ?
N2 U1 O2 79.57(16) . . ?
O1 U1 O2 73.35(13) . . ?
Cl1 U1 O2 148.44(10) . . ?
N1 U1 Cl2 108.13(13) . 5_666 ?
N2 U1 Cl2 106.67(14) . 5_666 ?
O1 U1 Cl2 143.86(10) . 5_666 ?
Cl1 U1 Cl2 141.04(5) . 5_666 ?
O2 U1 Cl2 70.51(10) . 5_666 ?
N1 U1 Cl2 111.90(13) . . ?
N2 U1 Cl2 112.50(12) . . ?
O1 U1 Cl2 146.98(10) . . ?
Cl1 U1 Cl2 71.88(5) . . ?
O2 U1 Cl2 139.67(10) . . ?
Cl2 U1 Cl2 69.16(5) 5_666 . ?
N1 U1 P1 29.56(13) . . ?
N2 U1 P1 159.44(13) . . ?
O1 U1 P1 95.19(10) . . ?
Cl1 U1 P1 94.34(5) . . ?
O2 U1 P1 88.14(10) . . ?
Cl2 U1 P1 84.26(4) 5_666 . ?
Cl2 U1 P1 87.51(4) . . ?
N1 U1 P2 160.03(13) . . ?
N2 U1 P2 29.36(13) . . ?
O1 U1 P2 94.82(10) . . ?
Cl1 U1 P2 92.57(5) . . ?
O2 U1 P2 90.42(10) . . ?
Cl2 U1 P2 85.01(4) 5_666 . ?
Cl2 U1 P2 86.56(4) . . ?
P1 U1 P2 169.03(4) . . ?
N1 U1 Pd1 158.61(12) . . ?
N2 U1 Pd1 70.53(13) . . ?
O1 U1 Pd1 135.75(9) . . ?
Cl1 U1 Pd1 98.07(4) . . ?
O2 U1 Pd1 104.67(9) . . ?
Cl2 U1 Pd1 56.29(3) 5_666 . ?
Cl2 U1 Pd1 51.15(3) . . ?
P1 U1 Pd1 129.07(3) . . ?
P2 U1 Pd1 41.17(3) . . ?
N1 U1 Pd1 71.11(12) . 5_666 ?
N2 U1 Pd1 156.24(13) . 5_666 ?
O1 U1 Pd1 136.69(9) . 5_666 ?
Cl1 U1 Pd1 104.69(4) . 5_666 ?
O2 U1 Pd1 97.94(9) . 5_666 ?
Cl2 U1 Pd1 51.33(3) 5_666 5_666 ?
Cl2 U1 Pd1 55.20(3) . 5_666 ?
P1 U1 Pd1 41.56(3) . 5_666 ?
P2 U1 Pd1 128.11(3) . 5_666 ?
Pd1 U1 Pd1 87.551(14) . 5_666 ?
P2 Pd1 P1 131.21(6) . 5_666 ?
P2 Pd1 Cl2 115.94(6) . . ?
P1 Pd1 Cl2 108.43(6) 5_666 . ?
P2 Pd1 U1 68.46(4) . . ?
P1 Pd1 U1 159.38(5) 5_666 . ?
Cl2 Pd1 U1 57.83(3) . . ?
P2 Pd1 U1 158.94(4) . 5_666 ?
P1 Pd1 U1 67.08(4) 5_666 5_666 ?
Cl2 Pd1 U1 55.36(3) . 5_666 ?
U1 Pd1 U1 92.449(14) . 5_666 ?
Pd1 Cl2 U1 73.30(4) . 5_666 ?
Pd1 Cl2 U1 71.02(4) . . ?
U1 Cl2 U1 110.84(5) 5_666 . ?
C1 N1 P1 124.2(4) . . ?
C1 N1 U1 126.8(4) . . ?
P1 N1 U1 109.0(2) . . ?
C4 N2 P2 125.7(4) . . ?
C4 N2 U1 125.1(4) . . ?
P2 N2 U1 108.8(3) . . ?
C2 O1 C3 113.1(4) . . ?
C2 O1 U1 113.9(3) . . ?
C3 O1 U1 113.7(3) . . ?
C17 O2 C20 107.2(5) . . ?
C17 O2 U1 122.0(4) . . ?
C20 O2 U1 130.7(4) . . ?
N1 P1 C14 106.8(3) . . ?
N1 P1 C11 108.1(3) . . ?
C14 P1 C11 102.1(3) . . ?
N1 P1 Pd1 112.82(18) . 5_666 ?
C14 P1 Pd1 114.3(2) . 5_666 ?
C11 P1 Pd1 112.0(2) . 5_666 ?
N1 P1 U1 41.49(17) . . ?
C14 P1 U1 124.9(2) . . ?
C11 P1 U1 127.5(2) . . ?
Pd1 P1 U1 71.36(4) 5_666 . ?
N2 P2 C8 107.0(3) . . ?
N2 P2 C5 105.4(3) . . ?
C8 P2 C5 101.5(3) . . ?
N2 P2 Pd1 112.2(2) . . ?
C8 P2 Pd1 114.0(2) . . ?
C5 P2 Pd1 115.8(2) . . ?
N2 P2 U1 41.81(18) . . ?
C8 P2 U1 126.4(2) . . ?
C5 P2 U1 125.5(2) . . ?
Pd1 P2 U1 70.36(4) . . ?
N1 C1 C2 108.6(5) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O1 C2 C1 107.2(5) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 105.0(5) . . ?
O1 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
O1 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
N2 C4 C3 109.4(5) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C7 C5 C6 111.4(6) . . ?
C7 C5 P2 110.8(5) . . ?
C6 C5 P2 109.3(4) . . ?
C7 C5 H5 108.4 . . ?
C6 C5 H5 108.4 . . ?
P2 C5 H5 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 110.5(6) . . ?
C10 C8 P2 109.5(5) . . ?
C9 C8 P2 117.3(5) . . ?
C10 C8 H8 106.3 . . ?
C9 C8 H8 106.3 . . ?
P2 C8 H8 106.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 111.4(6) . . ?
C12 C11 P1 117.7(5) . . ?
C13 C11 P1 108.4(5) . . ?
C12 C11 H11 106.2 . . ?
C13 C11 H11 106.2 . . ?
P1 C11 H11 106.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 112.1(6) . . ?
C16 C14 P1 111.4(5) . . ?
C15 C14 P1 108.9(4) . . ?
C16 C14 H14 108.1 . . ?
C15 C14 H14 108.1 . . ?
P1 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 108.1(6) . . ?
O2 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 C19 103.0(7) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 C18 104.1(7) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
O2 C20 C19 106.9(6) . . ?
O2 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.174

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_f666_a
_database_code_depnum_ccdc_archive 'CCDC 1979175'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H96 Cl4 N4 O6 P4 Pt3 U2'
_chemical_formula_weight         2104.25

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'
Pt Pt -5.3886 5.5592 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.6630(8)
_cell_length_b                   21.4809(13)
_cell_length_c                   23.0838(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.354(2)
_cell_angle_gamma                90
_cell_volume                     6195.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      3.376
_cell_measurement_theta_max      63.41

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             3928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    21.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32048
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         63.565
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7657
_reflns_number_gt                6737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+9.3259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7657
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.52038(2) 0.29251(2) 0.59573(2) 0.01990(7) Uani 1 1 d . . . . .
Pt1 Pt 0.58329(2) 0.28929(2) 0.71584(2) 0.02133(8) Uani 1 1 d . . . . .
Pt2 Pt 0.5000 0.39122(2) 0.7500 0.01811(8) Uani 1 2 d S T P . .
Cl1 Cl 0.36663(13) 0.20624(8) 0.58791(8) 0.0366(4) Uani 1 1 d . . . . .
Cl2 Cl 0.64834(13) 0.37522(9) 0.55400(8) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.6563(4) 0.2214(2) 0.6118(2) 0.0244(10) Uani 1 1 d . . . . .
N2 N 0.3952(4) 0.3715(2) 0.6022(2) 0.0227(10) Uani 1 1 d . . . . .
O1 O 0.5603(3) 0.2334(2) 0.50342(19) 0.0288(9) Uani 1 1 d . . . . .
O2 O 0.4086(3) 0.3179(2) 0.49687(18) 0.0283(9) Uani 1 1 d . . . . .
O3 O 0.1695(8) 0.4828(5) 0.4007(6) 0.138(4) Uani 1 1 d . . . . .
P1 P 0.69049(11) 0.22085(7) 0.68304(7) 0.0211(3) Uani 1 1 d . . . . .
P2 P 0.38647(11) 0.40931(7) 0.66294(7) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.6990(5) 0.1840(4) 0.5680(3) 0.0345(15) Uani 1 1 d . . . . .
H1A H 0.7252 0.1435 0.5852 0.041 Uiso 1 1 calc R U . . .
H1B H 0.7595 0.2059 0.5547 0.041 Uiso 1 1 calc R U . . .
C2 C 0.6102(5) 0.1737(3) 0.5169(3) 0.0340(15) Uani 1 1 d . . . . .
H2A H 0.6394 0.1575 0.4826 0.041 Uiso 1 1 calc R U . . .
H2B H 0.5575 0.1434 0.5275 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4778(5) 0.2326(4) 0.4535(3) 0.0380(16) Uani 1 1 d . . . . .
H3A H 0.4183 0.2054 0.4610 0.046 Uiso 1 1 calc R U . . .
H3B H 0.5059 0.2164 0.4189 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4393(6) 0.2979(4) 0.4427(3) 0.0357(16) Uani 1 1 d . . . . .
H4A H 0.4969 0.3247 0.4323 0.043 Uiso 1 1 calc R U . . .
H4B H 0.3774 0.2994 0.4104 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3592(5) 0.3777(3) 0.4952(3) 0.0320(14) Uani 1 1 d . . . . .
H5A H 0.3032 0.3817 0.4601 0.038 Uiso 1 1 calc R U . . .
H5B H 0.4128 0.4111 0.4944 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3113(5) 0.3812(3) 0.5501(3) 0.0289(13) Uani 1 1 d . . . . .
H6A H 0.2775 0.4225 0.5526 0.035 Uiso 1 1 calc R U . . .
H6B H 0.2551 0.3490 0.5492 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8335(4) 0.2419(3) 0.7026(3) 0.0283(13) Uani 1 1 d . . . . .
H7 H 0.8505 0.2452 0.7463 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9092(5) 0.1936(4) 0.6829(3) 0.0396(17) Uani 1 1 d . . . . .
H8A H 0.8864 0.1842 0.6412 0.059 Uiso 1 1 calc R U . . .
H8B H 0.9073 0.1555 0.7060 0.059 Uiso 1 1 calc R U . . .
H8C H 0.9822 0.2102 0.6888 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8517(5) 0.3049(4) 0.6774(4) 0.0409(17) Uani 1 1 d . . . . .
H9A H 0.9272 0.3165 0.6883 0.061 Uiso 1 1 calc R U . . .
H9B H 0.8069 0.3359 0.6930 0.061 Uiso 1 1 calc R U . . .
H9C H 0.8330 0.3035 0.6346 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6866(5) 0.1399(3) 0.7091(3) 0.0322(14) Uani 1 1 d . . . . .
H10 H 0.7394 0.1150 0.6909 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5754(7) 0.1132(4) 0.6881(4) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.5718 0.0705 0.7027 0.072 Uiso 1 1 calc R U . . .
H11B H 0.5611 0.1129 0.6451 0.072 Uiso 1 1 calc R U . . .
H11C H 0.5217 0.1389 0.7029 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7191(7) 0.1371(4) 0.7754(3) 0.0458(19) Uani 1 1 d . . . . .
H12A H 0.6728 0.1647 0.7940 0.069 Uiso 1 1 calc R U . . .
H12B H 0.7937 0.1506 0.7861 0.069 Uiso 1 1 calc R U . . .
H12C H 0.7119 0.0944 0.7889 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4183(5) 0.4932(3) 0.6541(3) 0.0302(14) Uani 1 1 d . . . . .
H13 H 0.4060 0.5151 0.6907 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5364(6) 0.4999(4) 0.6503(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.5531 0.4752 0.6172 0.079 Uiso 1 1 calc R U . . .
H14B H 0.5794 0.4850 0.6868 0.079 Uiso 1 1 calc R U . . .
H14C H 0.5529 0.5438 0.6443 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3523(7) 0.5271(4) 0.6024(4) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.3726 0.5711 0.6034 0.084 Uiso 1 1 calc R U . . .
H15B H 0.2761 0.5235 0.6051 0.084 Uiso 1 1 calc R U . . .
H15C H 0.3657 0.5084 0.5656 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2439(5) 0.4090(3) 0.6711(3) 0.0306(14) Uani 1 1 d . . . . .
H16 H 0.2026 0.4298 0.6358 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2048(5) 0.3423(4) 0.6721(3) 0.0372(16) Uani 1 1 d . . . . .
H17A H 0.2370 0.3225 0.7090 0.056 Uiso 1 1 calc R U . . .
H17B H 0.2256 0.3194 0.6390 0.056 Uiso 1 1 calc R U . . .
H17C H 0.1267 0.3420 0.6689 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2232(6) 0.4446(4) 0.7248(4) 0.048(2) Uani 1 1 d . . . . .
H18A H 0.1473 0.4411 0.7284 0.072 Uiso 1 1 calc R U . . .
H18B H 0.2416 0.4885 0.7208 0.072 Uiso 1 1 calc R U . . .
H18C H 0.2672 0.4272 0.7599 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1184(12) 0.4997(8) 0.4555(5) 0.110(5) Uani 1 1 d . . . . .
H19A H 0.1085 0.4623 0.4791 0.132 Uiso 1 1 calc R U . . .
H19B H 0.1622 0.5306 0.4806 0.132 Uiso 1 1 calc R U . . .
C20 C 0.0160(9) 0.5259(6) 0.4287(5) 0.088(4) Uani 1 1 d D . . . .
H20A H -0.0387 0.4927 0.4216 0.105 Uiso 1 1 calc R U . . .
H20B H -0.0080 0.5572 0.4553 0.105 Uiso 1 1 calc R U . . .
C21 C 0.0277(8) 0.5529(6) 0.3775(5) 0.083(4) Uani 1 1 d D . . . .
H21A H 0.0360 0.5985 0.3831 0.099 Uiso 1 1 calc R U . . .
H21B H -0.0369 0.5453 0.3479 0.099 Uiso 1 1 calc R U . . .
C22 C 0.1147(10) 0.5294(6) 0.3581(4) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.1650 0.5636 0.3531 0.093 Uiso 1 1 calc R U . . .
H22B H 0.0927 0.5094 0.3194 0.093 Uiso 1 1 calc R U . . .


_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 N1 2.286(5) . ?
U1 N2 2.343(5) . ?
U1 O2 2.541(4) . ?
U1 O1 2.600(4) . ?
U1 Cl1 2.6725(16) . ?
U1 Cl2 2.6865(16) . ?
U1 Pt1 2.7584(4) . ?
U1 P1 3.1082(15) . ?
Pt1 P1 2.2161(14) . ?
Pt1 Pt2 2.6074(4) . ?
Pt1 Pt1 2.8317(5) 2_656 ?
Pt2 P2 2.3060(15) . ?
Pt2 P2 2.3060(15) 2_656 ?
Pt2 Pt1 2.6074(4) 2_656 ?
N1 C1 1.463(7) . ?
N1 P1 1.630(5) . ?
N2 C6 1.485(7) . ?
N2 P2 1.640(5) . ?
O1 C3 1.424(8) . ?
O1 C2 1.439(8) . ?
O2 C5 1.427(8) . ?
O2 C4 1.433(7) . ?
O3 C22 1.494(15) . ?
O3 C19 1.555(17) . ?
P1 C10 1.843(6) . ?
P1 C7 1.850(6) . ?
P2 C16 1.845(6) . ?
P2 C13 1.866(6) . ?
C1 C2 1.508(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.494(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.493(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.506(10) . ?
C7 C8 1.531(9) . ?
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(10) . ?
C10 C11 1.526(10) . ?
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 1.519(10) . ?
C13 C15 1.526(10) . ?
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 C18 1.516(10) . ?
C16 C17 1.516(10) . ?
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 C20 1.456(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.347(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.353(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 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
N1 U1 N2 166.60(18) . . ?
N1 U1 O2 125.74(16) . . ?
N2 U1 O2 67.53(15) . . ?
N1 U1 O1 64.22(15) . . ?
N2 U1 O1 129.02(15) . . ?
O2 U1 O1 61.51(14) . . ?
N1 U1 Cl1 93.94(14) . . ?
N2 U1 Cl1 90.78(13) . . ?
O2 U1 Cl1 78.14(11) . . ?
O1 U1 Cl1 80.94(11) . . ?
N1 U1 Cl2 91.03(14) . . ?
N2 U1 Cl2 89.85(13) . . ?
O2 U1 Cl2 79.44(11) . . ?
O1 U1 Cl2 79.65(11) . . ?
Cl1 U1 Cl2 155.44(6) . . ?
N1 U1 Pt1 74.52(13) . . ?
N2 U1 Pt1 92.42(12) . . ?
O2 U1 Pt1 159.34(9) . . ?
O1 U1 Pt1 138.47(10) . . ?
Cl1 U1 Pt1 97.97(4) . . ?
Cl2 U1 Pt1 106.53(4) . . ?
N1 U1 P1 30.63(13) . . ?
N2 U1 P1 136.23(12) . . ?
O2 U1 P1 156.16(10) . . ?
O1 U1 P1 94.75(10) . . ?
Cl1 U1 P1 96.94(5) . . ?
Cl2 U1 P1 99.51(5) . . ?
Pt1 U1 P1 43.89(3) . . ?
P1 Pt1 Pt2 163.89(4) . . ?
P1 Pt1 U1 76.47(4) . . ?
Pt2 Pt1 U1 102.594(9) . . ?
P1 Pt1 Pt1 138.02(4) . 2_656 ?
Pt2 Pt1 Pt1 57.111(7) . 2_656 ?
U1 Pt1 Pt1 116.123(15) . 2_656 ?
P2 Pt2 P2 160.59(8) . 2_656 ?
P2 Pt2 Pt1 95.94(4) . . ?
P2 Pt2 Pt1 100.35(4) 2_656 . ?
P2 Pt2 Pt1 100.35(4) . 2_656 ?
P2 Pt2 Pt1 95.94(4) 2_656 2_656 ?
Pt1 Pt2 Pt1 65.777(14) . 2_656 ?
C1 N1 P1 128.8(4) . . ?
C1 N1 U1 127.4(4) . . ?
P1 N1 U1 103.8(2) . . ?
C6 N2 P2 119.0(4) . . ?
C6 N2 U1 116.9(4) . . ?
P2 N2 U1 123.6(3) . . ?
C3 O1 C2 113.7(5) . . ?
C3 O1 U1 117.0(4) . . ?
C2 O1 U1 113.3(3) . . ?
C5 O2 C4 115.2(5) . . ?
C5 O2 U1 113.3(4) . . ?
C4 O2 U1 121.9(4) . . ?
C22 O3 C19 99.7(10) . . ?
N1 P1 C10 108.6(3) . . ?
N1 P1 C7 109.4(3) . . ?
C10 P1 C7 103.2(3) . . ?
N1 P1 Pt1 105.23(18) . . ?
C10 P1 Pt1 117.7(2) . . ?
C7 P1 Pt1 112.6(2) . . ?
N1 P1 U1 45.60(17) . . ?
C10 P1 U1 128.8(2) . . ?
C7 P1 U1 125.8(2) . . ?
Pt1 P1 U1 59.64(3) . . ?
N2 P2 C16 106.8(3) . . ?
N2 P2 C13 109.8(3) . . ?
C16 P2 C13 104.3(3) . . ?
N2 P2 Pt2 122.87(18) . . ?
C16 P2 Pt2 113.1(2) . . ?
C13 P2 Pt2 98.2(2) . . ?
N1 C1 C2 108.0(5) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O1 C2 C1 106.5(5) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C4 107.5(6) . . ?
O1 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O1 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 C3 105.3(5) . . ?
O2 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O2 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O2 C5 C6 105.1(5) . . ?
O2 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
N2 C6 C5 110.1(5) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C9 C7 C8 110.6(6) . . ?
C9 C7 P1 109.4(4) . . ?
C8 C7 P1 113.4(5) . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
P1 C7 H7 107.8 . . ?
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 113.0(6) . . ?
C12 C10 P1 110.4(5) . . ?
C11 C10 P1 108.9(5) . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
P1 C10 H10 108.2 . . ?
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 109.2(6) . . ?
C14 C13 P2 109.3(5) . . ?
C15 C13 P2 116.4(5) . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
P2 C13 H13 107.2 . . ?
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 . . ?
C18 C16 C17 111.3(6) . . ?
C18 C16 P2 112.6(5) . . ?
C17 C16 P2 109.4(4) . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
P2 C16 H16 107.8 . . ?
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 . . ?
C20 C19 O3 101.8(9) . . ?
C20 C19 H19A 111.4 . . ?
O3 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
O3 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
C21 C20 C19 108.8(9) . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 C22 110.0(9) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 O3 110.4(9) . . ?
C21 C22 H22A 109.6 . . ?
O3 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
O3 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.269

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_f111_a
_database_code_depnum_ccdc_archive 'CCDC 1979173'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H48 Cl2 N2 Ni O3 P2 U'
_chemical_formula_weight         818.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.3508(18)
_cell_length_b                   12.914(2)
_cell_length_c                   20.597(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.165(7)
_cell_angle_gamma                90
_cell_volume                     3006.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      54.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    16.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25349
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         54.617
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5406
_reflns_number_gt                4562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+266.9225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5406
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_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
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 . ?

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 . . ?

_refine_diff_density_max         4.361
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.341

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_f0808
_database_code_depnum_ccdc_archive 'CCDC 1979171'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H96 Cl4 N4 Ni2 O5 P4 U2'
_chemical_formula_weight         1620.40

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   14.5223(19)
_cell_length_b                   15.8953(18)
_cell_length_c                   27.339(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.728(3)
_cell_angle_gamma                90
_cell_volume                     6130.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.192
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42883
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10800
_reflns_number_gt                9064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0859P)²+45.2425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10800
_refine_ls_number_parameters     581
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.40410(2) 0.26539(2) 0.20565(2) 0.02735(12) Uani 1 1 d . . . . .
U2 U 0.58244(2) 0.49134(2) 0.25896(2) 0.02254(11) Uani 1 1 d . . . . .
Ni1 Ni 0.43536(8) 0.43529(6) 0.16050(3) 0.0235(2) Uani 1 1 d . . . . .
Ni2 Ni 0.52726(8) 0.33486(6) 0.30894(4) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.3084(7) 0.2738(5) 0.1282(3) 0.043(2) Uani 1 1 d . U . . .
N2 N 0.3479(6) 0.2145(5) 0.2696(3) 0.0362(18) Uani 1 1 d . . . . .
N3 N 0.6367(5) 0.5282(4) 0.1912(2) 0.0286(16) Uani 1 1 d . . . . .
N4 N 0.6698(6) 0.4882(4) 0.3389(2) 0.0282(16) Uani 1 1 d . . . . .
Cl1 Cl 0.4958(2) 0.13416(18) 0.18242(13) 0.0699(10) Uani 1 1 d . . . . .
Cl2 Cl 0.49856(19) 0.63452(13) 0.27318(9) 0.0419(6) Uani 1 1 d . . . . .
Cl3 Cl 0.59706(15) 0.31745(12) 0.24294(7) 0.0271(4) Uani 1 1 d . . . . .
Cl4 Cl 0.39073(15) 0.43790(12) 0.23413(7) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.2711(6) 0.1591(5) 0.1820(3) 0.072(3) Uani 1 1 d . . . . .
O2 O 0.7300(5) 0.5787(4) 0.2773(2) 0.0383(16) Uani 1 1 d . . . . .
O4 O 0.883(3) 0.515(3) 0.5711(13) 0.34(2) Uani 1 1 d . . . . .
O5 O 0.5616(15) 0.8866(19) 0.2091(13) 0.259(11) Uani 1 1 d . . . . .
P1 P 0.32814(18) 0.36832(14) 0.10527(8) 0.0319(5) Uani 1 1 d . . . . .
P2 P 0.41940(17) 0.25158(13) 0.32327(8) 0.0293(5) Uani 1 1 d . . . . .
P3 P 0.55337(17) 0.49845(12) 0.14079(7) 0.0247(5) Uani 1 1 d . . . . .
P4 P 0.62200(17) 0.40894(13) 0.36655(7) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.2339(10) 0.2157(7) 0.1034(4) 0.059(3) Uani 1 1 d . U . . .
H1A H 0.1731 0.2443 0.0960 0.071 Uiso 1 1 calc R U . . .
H1B H 0.2463 0.1965 0.0719 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2310(13) 0.1437(9) 0.1363(5) 0.091(4) Uani 1 1 d . U . . .
H2A H 0.1654 0.1283 0.1339 0.110 Uiso 1 1 calc R U . . .
H2B H 0.2621 0.0962 0.1248 0.110 Uiso 1 1 calc R U . . .
C3 C 0.2644(10) 0.1005(7) 0.2213(4) 0.065(4) Uani 1 1 d . . . . .
H3A H 0.3140 0.0585 0.2256 0.078 Uiso 1 1 calc R U . . .
H3B H 0.2034 0.0724 0.2135 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2757(8) 0.1528(7) 0.2674(4) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.2162 0.1805 0.2674 0.061 Uiso 1 1 calc R U . . .
H4B H 0.2922 0.1170 0.2969 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7224(7) 0.5769(6) 0.1916(3) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.7129 0.6114 0.1615 0.043 Uiso 1 1 calc R U . . .
H5B H 0.7753 0.5393 0.1922 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7430(9) 0.6318(6) 0.2380(3) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.8075 0.6530 0.2449 0.054 Uiso 1 1 calc R U . . .
H6B H 0.6997 0.6792 0.2337 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7490(7) 0.6165(6) 0.3274(3) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.7000 0.6565 0.3299 0.045 Uiso 1 1 calc R U . . .
H7B H 0.8099 0.6448 0.3352 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7492(7) 0.5431(6) 0.3619(3) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.8085 0.5125 0.3668 0.040 Uiso 1 1 calc R U . . .
H8B H 0.7424 0.5626 0.3945 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3513(7) 0.3486(6) 0.0416(3) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.3808 0.3998 0.0324 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2650(9) 0.3314(7) -0.0012(4) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.2854 0.3153 -0.0308 0.086 Uiso 1 1 calc R U . . .
H10B H 0.2270 0.3814 -0.0081 0.086 Uiso 1 1 calc R U . . .
H10C H 0.2283 0.2868 0.0083 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4251(9) 0.2791(7) 0.0462(4) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.3964 0.2259 0.0499 0.081 Uiso 1 1 calc R U . . .
H11B H 0.4760 0.2895 0.0752 0.081 Uiso 1 1 calc R U . . .
H11C H 0.4495 0.2782 0.0165 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2106(8) 0.4201(7) 0.0912(4) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.1666 0.3854 0.0666 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1733(8) 0.4256(9) 0.1389(5) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.2133 0.4623 0.1627 0.092 Uiso 1 1 calc R U . . .
H13B H 0.1734 0.3705 0.1533 0.092 Uiso 1 1 calc R U . . .
H13C H 0.1099 0.4474 0.1305 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2154(8) 0.5084(7) 0.0678(5) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.1552 0.5360 0.0637 0.088 Uiso 1 1 calc R U . . .
H14B H 0.2303 0.5026 0.0356 0.088 Uiso 1 1 calc R U . . .
H14C H 0.2635 0.5413 0.0897 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3386(7) 0.2979(7) 0.3600(4) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.3794 0.3233 0.3901 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2829(9) 0.3698(8) 0.3297(4) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.2519 0.3500 0.2968 0.087 Uiso 1 1 calc R U . . .
H16B H 0.3255 0.4147 0.3268 0.087 Uiso 1 1 calc R U . . .
H16C H 0.2364 0.3900 0.3466 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2729(10) 0.2375(8) 0.3785(5) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.2338 0.2684 0.3959 0.092 Uiso 1 1 calc R U . . .
H17B H 0.3100 0.1971 0.4009 0.092 Uiso 1 1 calc R U . . .
H17C H 0.2336 0.2087 0.3502 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4666(7) 0.1547(6) 0.3589(4) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.4136 0.1162 0.3580 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5360(11) 0.1120(7) 0.3325(5) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.5918 0.1461 0.3362 0.103 Uiso 1 1 calc R U . . .
H19B H 0.5064 0.1053 0.2974 0.103 Uiso 1 1 calc R U . . .
H19C H 0.5532 0.0578 0.3473 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5152(9) 0.1714(7) 0.4135(4) 0.055(3) Uani 1 1 d . . . . .
H20A H 0.5398 0.1196 0.4294 0.082 Uiso 1 1 calc R U . . .
H20B H 0.4703 0.1947 0.4305 0.082 Uiso 1 1 calc R U . . .
H20C H 0.5663 0.2104 0.4151 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6130(6) 0.4364(5) 0.0993(3) 0.0304(19) Uani 1 1 d . . . . .
H21 H 0.5630 0.4185 0.0704 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6558(8) 0.3563(6) 0.1260(4) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.6664 0.3164 0.1015 0.064 Uiso 1 1 calc R U . . .
H22B H 0.6129 0.3327 0.1442 0.064 Uiso 1 1 calc R U . . .
H22C H 0.7150 0.3694 0.1490 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6868(9) 0.4833(7) 0.0778(4) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.7404 0.4974 0.1046 0.076 Uiso 1 1 calc R U . . .
H23B H 0.6593 0.5339 0.0614 0.076 Uiso 1 1 calc R U . . .
H23C H 0.7070 0.4480 0.0538 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5207(7) 0.5982(6) 0.1041(3) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.5794 0.6251 0.1005 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4587(8) 0.5836(7) 0.0518(3) 0.048(3) Uani 1 1 d . . . . .
H25A H 0.4011 0.5561 0.0544 0.072 Uiso 1 1 calc R U . . .
H25B H 0.4918 0.5487 0.0330 0.072 Uiso 1 1 calc R U . . .
H25C H 0.4438 0.6366 0.0350 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4722(8) 0.6578(6) 0.1343(4) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.4552 0.7090 0.1157 0.069 Uiso 1 1 calc R U . . .
H26B H 0.5149 0.6702 0.1660 0.069 Uiso 1 1 calc R U . . .
H26C H 0.4162 0.6314 0.1400 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7220(7) 0.3410(5) 0.3999(3) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.6941 0.2943 0.4148 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7716(9) 0.3028(8) 0.3616(4) 0.064(4) Uani 1 1 d . . . . .
H28A H 0.7938 0.3471 0.3434 0.096 Uiso 1 1 calc R U . . .
H28B H 0.7277 0.2680 0.3384 0.096 Uiso 1 1 calc R U . . .
H28C H 0.8244 0.2694 0.3789 0.096 Uiso 1 1 calc R U . . .
C29 C 0.7959(8) 0.3828(7) 0.4429(4) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.8389 0.3409 0.4604 0.081 Uiso 1 1 calc R U . . .
H29B H 0.7642 0.4093 0.4659 0.081 Uiso 1 1 calc R U . . .
H29C H 0.8306 0.4244 0.4292 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5848(8) 0.4603(6) 0.4194(3) 0.041(2) Uani 1 1 d . . . . .
H30 H 0.6365 0.4974 0.4363 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5644(9) 0.4004(7) 0.4586(3) 0.051(3) Uani 1 1 d . . . . .
H31A H 0.5481 0.4320 0.4853 0.076 Uiso 1 1 calc R U . . .
H31B H 0.6197 0.3670 0.4721 0.076 Uiso 1 1 calc R U . . .
H31C H 0.5126 0.3643 0.4434 0.076 Uiso 1 1 calc R U . . .
C32 C 0.4974(9) 0.5156(7) 0.3991(4) 0.051(3) Uani 1 1 d . . . . .
H32A H 0.4444 0.4806 0.3840 0.077 Uiso 1 1 calc R U . . .
H32B H 0.5103 0.5538 0.3744 0.077 Uiso 1 1 calc R U . . .
H32C H 0.4828 0.5470 0.4263 0.077 Uiso 1 1 calc R U . . .
C37 C 0.790(2) 0.5385(18) 0.5498(9) 0.181(15) Uani 1 1 d D . . . .
H37A H 0.7667 0.5754 0.5724 0.217 Uiso 1 1 calc R U . . .
H37B H 0.7494 0.4895 0.5429 0.217 Uiso 1 1 calc R U . . .
C38 C 0.7924(17) 0.5822(12) 0.5033(8) 0.114(7) Uani 1 1 d D . . . .
H38A H 0.7816 0.5428 0.4755 0.137 Uiso 1 1 calc R U . . .
H38B H 0.7432 0.6248 0.4961 0.137 Uiso 1 1 calc R U . . .
C39 C 0.884(2) 0.621(2) 0.5097(14) 0.25(2) Uani 1 1 d D . . . .
H39A H 0.8795 0.6817 0.5079 0.296 Uiso 1 1 calc R U . . .
H39B H 0.9169 0.6008 0.4849 0.296 Uiso 1 1 calc R U . . .
C40 C 0.931(3) 0.592(3) 0.5610(14) 0.31(3) Uani 1 1 d D . . . .
H40A H 0.9974 0.5806 0.5633 0.376 Uiso 1 1 calc R U . . .
H40B H 0.9262 0.6347 0.5855 0.376 Uiso 1 1 calc R U . . .
C41 C 0.476(2) 0.887(3) 0.2258(18) 0.259(11) Uani 1 1 d . . . . .
H41A H 0.4426 0.9393 0.2165 0.311 Uiso 1 1 calc R U . . .
H41B H 0.4355 0.8411 0.2098 0.311 Uiso 1 1 calc R U . . .
C42 C 0.496(3) 0.8771(16) 0.2770(16) 0.24(2) Uani 1 1 d . . . . .
H42A H 0.4844 0.8200 0.2863 0.289 Uiso 1 1 calc R U . . .
H42B H 0.4600 0.9159 0.2924 0.289 Uiso 1 1 calc R U . . .
C43 C 0.6039(12) 0.8983(15) 0.2917(7) 0.109(7) Uani 1 1 d . . . . .
H43A H 0.6141 0.9560 0.3032 0.131 Uiso 1 1 calc R U . . .
H43B H 0.6374 0.8612 0.3181 0.131 Uiso 1 1 calc R U . . .
C44 C 0.6344(15) 0.8863(19) 0.2481(8) 0.149(11) Uani 1 1 d . . . . .
H44A H 0.6780 0.9308 0.2445 0.179 Uiso 1 1 calc R U . . .
H44B H 0.6675 0.8331 0.2497 0.179 Uiso 1 1 calc R U . . .
O3 O 0.8683(16) 0.2228(13) 0.0577(14) 0.41(3) Uani 1 1 d G . . . .
C33 C 0.9644(16) 0.2390(18) 0.0821(12) 0.259(11) Uani 1 1 d G . . . .
H33A H 1.0054 0.1976 0.0720 0.311 Uiso 1 1 calc R U . . .
H33B H 0.9730 0.2359 0.1184 0.311 Uiso 1 1 calc R U . . .
C34 C 0.9876(18) 0.3209(18) 0.0680(13) 0.27(3) Uani 1 1 d G . . . .
H34A H 1.0395 0.3179 0.0513 0.328 Uiso 1 1 calc R U . . .
H34B H 1.0071 0.3561 0.0976 0.328 Uiso 1 1 calc R U . . .
C35 C 0.906(3) 0.3552(13) 0.0349(12) 0.26(2) Uani 1 1 d G . . . .
H35A H 0.8870 0.4066 0.0490 0.309 Uiso 1 1 calc R U . . .
H35B H 0.9194 0.3684 0.0027 0.309 Uiso 1 1 calc R U . . .
C36 C 0.8322(17) 0.2946(19) 0.0286(10) 0.206(15) Uani 1 1 d G . . . .
H36A H 0.8110 0.2793 -0.0067 0.247 Uiso 1 1 calc R U . . .
H36B H 0.7786 0.3176 0.0397 0.247 Uiso 1 1 calc R U . . .


_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 N1 2.243(7) . ?
U1 N2 2.248(7) . ?
U1 O1 2.532(7) . ?
U1 Cl1 2.633(3) . ?
U1 Cl3 2.867(2) . ?
U1 Cl4 2.8696(19) . ?
U1 Ni1 3.0477(11) . ?
U1 P1 3.160(2) . ?
U1 Ni2 3.1615(11) . ?
U1 P2 3.178(2) . ?
U2 N4 2.252(7) . ?
U2 N3 2.256(7) . ?
U2 O2 2.502(6) . ?
U2 Cl2 2.653(2) . ?
U2 Cl3 2.8145(19) . ?
U2 Cl4 2.835(2) . ?
U2 Ni2 3.0358(10) . ?
U2 Ni1 3.1421(10) . ?
U2 P4 3.146(2) . ?
U2 P3 3.159(2) . ?
Ni1 P3 2.162(3) . ?
Ni1 P1 2.173(2) . ?
Ni1 Cl4 2.257(2) . ?
Ni2 P2 2.157(3) . ?
Ni2 P4 2.175(2) . ?
Ni2 Cl3 2.286(2) . ?
N1 C1 1.462(12) . ?
N1 P1 1.679(8) . ?
N2 C4 1.427(12) . ?
N2 P2 1.689(8) . ?
N3 C5 1.464(11) . ?
N3 P3 1.672(7) . ?
N4 C8 1.463(11) . ?
N4 P4 1.700(7) . ?
O1 C2 1.272(14) . ?
O1 C3 1.442(13) . ?
O2 C6 1.415(11) . ?
O2 C7 1.460(10) . ?
O4 C37 1.39(4) . ?
O4 C40 1.47(5) . ?
O5 C44 1.31(3) . ?
O5 C41 1.42(4) . ?
P1 C12 1.851(12) . ?
P1 C9 1.877(9) . ?
P2 C18 1.864(9) . ?
P2 C15 1.866(10) . ?
P3 C21 1.863(8) . ?
P3 C24 1.876(8) . ?
P4 C30 1.848(9) . ?
P4 C27 1.864(9) . ?
C1 C2 1.461(16) . ?
C3 C4 1.486(16) . ?
C5 C6 1.511(13) . ?
C7 C8 1.501(13) . ?
C9 C10 1.522(13) . ?
C9 C11 1.522(15) . ?
C12 C13 1.527(16) . ?
C12 C14 1.551(16) . ?
C15 C17 1.523(14) . ?
C15 C16 1.525(14) . ?
C18 C20 1.514(14) . ?
C18 C19 1.531(15) . ?
C21 C22 1.524(12) . ?
C21 C23 1.534(13) . ?
C24 C25 1.516(12) . ?
C24 C26 1.531(13) . ?
C27 C28 1.530(15) . ?
C27 C29 1.542(13) . ?
C30 C31 1.515(13) . ?
C30 C32 1.535(15) . ?
C37 C38 1.456(18) . ?
C38 C39 1.439(18) . ?
C39 C40 1.481(19) . ?
C41 C42 1.37(5) . ?
C42 C43 1.56(4) . ?
C43 C44 1.38(2) . ?
O3 C33 1.4200 . ?
O3 C36 1.4200 . ?
C33 C34 1.4200 . ?
C34 C35 1.4200 . ?
C35 C36 1.4200 . ?

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
N1 U1 N2 119.8(3) . . ?
N1 U1 O1 62.3(3) . . ?
N2 U1 O1 64.1(3) . . ?
N1 U1 Cl1 93.2(2) . . ?
N2 U1 Cl1 101.6(2) . . ?
O1 U1 Cl1 79.0(3) . . ?
N1 U1 Cl3 130.7(2) . . ?
N2 U1 Cl3 109.4(2) . . ?
O1 U1 Cl3 154.9(2) . . ?
Cl1 U1 Cl3 78.85(8) . . ?
N1 U1 Cl4 97.6(2) . . ?
N2 U1 Cl4 94.1(2) . . ?
O1 U1 Cl4 127.6(3) . . ?
Cl1 U1 Cl4 153.29(9) . . ?
Cl3 U1 Cl4 75.59(6) . . ?
N1 U1 Ni1 71.54(19) . . ?
N2 U1 Ni1 138.6(2) . . ?
O1 U1 Ni1 131.76(19) . . ?
Cl1 U1 Ni1 118.15(9) . . ?
Cl3 U1 Ni1 70.20(4) . . ?
Cl4 U1 Ni1 44.71(4) . . ?
N1 U1 P1 30.62(19) . . ?
N2 U1 P1 138.2(2) . . ?
O1 U1 P1 92.07(18) . . ?
Cl1 U1 P1 107.04(9) . . ?
Cl3 U1 P1 105.64(6) . . ?
Cl4 U1 P1 73.07(6) . . ?
Ni1 U1 P1 40.93(4) . . ?
N1 U1 Ni2 156.09(19) . . ?
N2 U1 Ni2 70.34(19) . . ?
O1 U1 Ni2 134.16(17) . . ?
Cl1 U1 Ni2 106.31(7) . . ?
Cl3 U1 Ni2 44.24(4) . . ?
Cl4 U1 Ni2 58.95(5) . . ?
Ni1 U1 Ni2 86.86(3) . . ?
P1 U1 Ni2 126.99(4) . . ?
N1 U1 P2 146.9(3) . . ?
N2 U1 P2 30.6(2) . . ?
O1 U1 P2 94.47(18) . . ?
Cl1 U1 P2 105.76(9) . . ?
Cl3 U1 P2 80.35(6) . . ?
Cl4 U1 P2 77.55(6) . . ?
Ni1 U1 P2 119.32(4) . . ?
P1 U1 P2 147.21(6) . . ?
Ni2 U1 P2 39.78(5) . . ?
N4 U2 N3 125.2(3) . . ?
N4 U2 O2 63.9(2) . . ?
N3 U2 O2 64.6(2) . . ?
N4 U2 Cl2 92.81(18) . . ?
N3 U2 Cl2 99.20(19) . . ?
O2 U2 Cl2 84.03(17) . . ?
N4 U2 Cl3 94.80(17) . . ?
N3 U2 Cl3 94.19(18) . . ?
O2 U2 Cl3 118.91(16) . . ?
Cl2 U2 Cl3 156.84(7) . . ?
N4 U2 Cl4 121.4(2) . . ?
N3 U2 Cl4 113.32(19) . . ?
O2 U2 Cl4 163.73(16) . . ?
Cl2 U2 Cl4 80.39(7) . . ?
Cl3 U2 Cl4 76.97(6) . . ?
N4 U2 Ni2 72.14(18) . . ?
N3 U2 Ni2 139.75(18) . . ?
O2 U2 Ni2 132.03(14) . . ?
Cl2 U2 Ni2 117.22(6) . . ?
Cl3 U2 Ni2 45.82(4) . . ?
Cl4 U2 Ni2 60.86(5) . . ?
N4 U2 Ni1 159.54(17) . . ?
N3 U2 Ni1 70.67(18) . . ?
O2 U2 Ni1 134.80(14) . . ?
Cl2 U2 Ni1 97.26(6) . . ?
Cl3 U2 Ni1 69.47(4) . . ?
Cl4 U2 Ni1 43.99(4) . . ?
Ni2 U2 Ni1 87.41(3) . . ?
N4 U2 P4 31.53(18) . . ?
N3 U2 P4 148.7(2) . . ?
O2 U2 P4 94.94(14) . . ?
Cl2 U2 P4 102.03(6) . . ?
Cl3 U2 P4 74.50(5) . . ?
Cl4 U2 P4 92.87(6) . . ?
Ni2 U2 P4 41.16(4) . . ?
Ni1 U2 P4 128.25(4) . . ?
N4 U2 P3 154.3(2) . . ?
N3 U2 P3 30.56(18) . . ?
O2 U2 P3 94.89(14) . . ?
Cl2 U2 P3 99.47(6) . . ?
Cl3 U2 P3 82.69(5) . . ?
Cl4 U2 P3 83.14(6) . . ?
Ni2 U2 P3 120.27(4) . . ?
Ni1 U2 P3 40.13(5) . . ?
P4 U2 P3 157.15(5) . . ?
P3 Ni1 P1 122.27(9) . . ?
P3 Ni1 Cl4 128.78(9) . . ?
P1 Ni1 Cl4 108.58(9) . . ?
P3 Ni1 U1 135.69(7) . . ?
P1 Ni1 U1 72.32(6) . . ?
Cl4 Ni1 U1 63.46(5) . . ?
P3 Ni1 U2 70.36(6) . . ?
P1 Ni1 U2 164.48(7) . . ?
Cl4 Ni1 U2 60.75(6) . . ?
U1 Ni1 U2 92.33(3) . . ?
P2 Ni2 P4 124.24(9) . . ?
P2 Ni2 Cl3 123.10(9) . . ?
P4 Ni2 Cl3 108.31(9) . . ?
P2 Ni2 U2 149.93(8) . . ?
P4 Ni2 U2 72.13(6) . . ?
Cl3 Ni2 U2 61.98(5) . . ?
P2 Ni2 U1 70.52(7) . . ?
P4 Ni2 U1 164.22(7) . . ?
Cl3 Ni2 U1 61.03(6) . . ?
U2 Ni2 U1 92.17(3) . . ?
C1 N1 P1 124.4(6) . . ?
C1 N1 U1 128.7(6) . . ?
P1 N1 U1 106.5(4) . . ?
C4 N2 P2 124.8(7) . . ?
C4 N2 U1 127.8(6) . . ?
P2 N2 U1 106.8(4) . . ?
C5 N3 P3 127.1(6) . . ?
C5 N3 U2 126.4(5) . . ?
P3 N3 U2 106.1(4) . . ?
C8 N4 P4 127.8(6) . . ?
C8 N4 U2 127.5(5) . . ?
P4 N4 U2 104.6(3) . . ?
Ni2 Cl3 U2 72.21(6) . . ?
Ni2 Cl3 U1 74.73(7) . . ?
U2 Cl3 U1 103.61(6) . . ?
Ni1 Cl4 U2 75.25(6) . . ?
Ni1 Cl4 U1 71.83(6) . . ?
U2 Cl4 U1 103.03(7) . . ?
C2 O1 C3 120.8(9) . . ?
C2 O1 U1 121.5(8) . . ?
C3 O1 U1 115.0(6) . . ?
C6 O2 C7 115.9(7) . . ?
C6 O2 U2 116.2(5) . . ?
C7 O2 U2 112.2(5) . . ?
C37 O4 C40 99(3) . . ?
C44 O5 C41 110(3) . . ?
N1 P1 C12 104.1(5) . . ?
N1 P1 C9 106.4(4) . . ?
C12 P1 C9 104.0(5) . . ?
N1 P1 Ni1 109.6(3) . . ?
C12 P1 Ni1 113.6(3) . . ?
C9 P1 Ni1 118.0(3) . . ?
N1 P1 U1 42.9(3) . . ?
C12 P1 U1 121.7(4) . . ?
C9 P1 U1 128.1(3) . . ?
Ni1 P1 U1 66.75(6) . . ?
N2 P2 C18 103.9(4) . . ?
N2 P2 C15 105.6(5) . . ?
C18 P2 C15 104.2(4) . . ?
N2 P2 Ni2 112.3(3) . . ?
C18 P2 Ni2 114.1(3) . . ?
C15 P2 Ni2 115.6(3) . . ?
N2 P2 U1 42.6(3) . . ?
C18 P2 U1 121.0(3) . . ?
C15 P2 U1 127.9(3) . . ?
Ni2 P2 U1 69.71(6) . . ?
N3 P3 C21 107.5(4) . . ?
N3 P3 C24 104.1(4) . . ?
C21 P3 C24 102.6(4) . . ?
N3 P3 Ni1 112.8(3) . . ?
C21 P3 Ni1 114.6(3) . . ?
C24 P3 Ni1 114.3(3) . . ?
N3 P3 U2 43.3(2) . . ?
C21 P3 U2 129.4(3) . . ?
C24 P3 U2 122.1(3) . . ?
Ni1 P3 U2 69.51(6) . . ?
N4 P4 C30 104.2(4) . . ?
N4 P4 C27 107.1(4) . . ?
C30 P4 C27 102.3(4) . . ?
N4 P4 Ni2 109.5(2) . . ?
C30 P4 Ni2 123.6(4) . . ?
C27 P4 Ni2 109.0(3) . . ?
N4 P4 U2 43.8(2) . . ?
C30 P4 U2 121.6(3) . . ?
C27 P4 U2 130.3(3) . . ?
Ni2 P4 U2 66.71(6) . . ?
C2 C1 N1 109.6(9) . . ?
O1 C2 C1 112.4(11) . . ?
O1 C3 C4 104.9(9) . . ?
N2 C4 C3 110.7(9) . . ?
N3 C5 C6 108.0(8) . . ?
O2 C6 C5 104.9(7) . . ?
O2 C7 C8 104.0(7) . . ?
N4 C8 C7 108.0(7) . . ?
C10 C9 C11 111.7(8) . . ?
C10 C9 P1 116.5(8) . . ?
C11 C9 P1 108.7(7) . . ?
C13 C12 C14 111.1(10) . . ?
C13 C12 P1 110.1(7) . . ?
C14 C12 P1 111.0(8) . . ?
C17 C15 C16 111.1(9) . . ?
C17 C15 P2 116.9(8) . . ?
C16 C15 P2 109.0(7) . . ?
C20 C18 C19 109.8(10) . . ?
C20 C18 P2 113.5(7) . . ?
C19 C18 P2 108.7(7) . . ?
C22 C21 C23 110.3(8) . . ?
C22 C21 P3 110.3(6) . . ?
C23 C21 P3 116.4(7) . . ?
C25 C24 C26 110.9(9) . . ?
C25 C24 P3 113.1(7) . . ?
C26 C24 P3 109.0(6) . . ?
C28 C27 C29 109.7(10) . . ?
C28 C27 P4 109.5(6) . . ?
C29 C27 P4 116.4(6) . . ?
C31 C30 C32 109.4(10) . . ?
C31 C30 P4 114.7(7) . . ?
C32 C30 P4 110.0(6) . . ?
O4 C37 C38 106(3) . . ?
C39 C38 C37 108(2) . . ?
C38 C39 C40 101(2) . . ?
O4 C40 C39 108(2) . . ?
C42 C41 O5 110(3) . . ?
C41 C42 C43 101(2) . . ?
C44 C43 C42 104.8(19) . . ?
O5 C44 C43 110(2) . . ?
C33 O3 C36 108.0 . . ?
O3 C33 C34 108.0 . . ?
C33 C34 C35 108.0 . . ?
C36 C35 C34 108.0 . . ?
C35 C36 O3 108.0 . . ?

_refine_diff_density_max         2.691
_refine_diff_density_min         -2.743
_refine_diff_density_rms         0.250

####################################################################### 
# 
# 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_fgf2019031101_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1979174'
loop_
_audit_author_name
_audit_author_address
'Congqing Zhu'
;Nanjing University
China
;
_audit_update_record             
;
2020-01-21 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H63 Cl2 N2 O3 P3 Pd U'
_chemical_formula_weight         1128.16

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.208(3)
_cell_length_b                   12.209(3)
_cell_length_c                   17.048(4)
_cell_angle_alpha                108.557(7)
_cell_angle_beta                 90.701(8)
_cell_angle_gamma                108.839(7)
_cell_volume                     2261.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      53.93

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    11.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTRE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43497
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         54.402
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8233
_reflns_number_gt                7825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+1.5502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8233
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_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 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 . ?

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 . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.148

_shelxl_version_number           2014-3

