# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_rr_71603_0ma
_database_code_depnum_ccdc_archive 'CCDC 2239853'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cl2 F2 N4 O4 U2'
_chemical_formula_sum            'C48 H32 Cl2 F2 N4 O4 U2'
_chemical_formula_weight         1313.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Cl Cl 0.1549 0.1679 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0185 0.0109 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0115 0.0064 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -10.9608 4.1580 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   15.7599(16)
_cell_length_b                   17.6063(16)
_cell_length_c                   15.3755(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4266.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    87318
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.188
_cell_measurement_theta_min      1.803
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.188
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3607
_reflns_number_total             4407
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+16.3491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C1(H1), C10(H10), C21(H21), C9(H9), C23(H23), C6(H6), C20(H20),
 C2(H2), C22(H22), C5(H5), C14(H14), C15(H15), C18(H18), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.60348(2) 0.64063(2) 0.27224(2) 0.01921(6) Uani 1 1 d . . . . .
Cl1 Cl 0.60810(8) 0.56466(6) 0.12305(7) 0.0306(3) Uani 1 1 d . . . . .
F1 F 0.59220(17) 0.76110(13) 0.33024(15) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.7142(2) 0.64979(17) 0.26723(19) 0.0254(7) Uani 1 1 d . . . . .
O1 O 0.4925(2) 0.63120(17) 0.2819(2) 0.0284(7) Uani 1 1 d . . . . .
N1 N 0.6294(2) 0.62764(19) 0.4391(2) 0.0200(8) Uani 1 1 d . . . . .
N2 N 0.6132(2) 0.5050(2) 0.3359(2) 0.0219(8) Uani 1 1 d . . . . .
C24 C 0.6666(3) 0.2234(2) 0.3920(3) 0.0230(10) Uani 1 1 d . . . . .
H24 H 0.704164 0.240061 0.347611 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6121(3) 0.3559(2) 0.4034(3) 0.0210(9) Uani 1 1 d . . . . .
C19 C 0.6134(3) 0.2753(2) 0.4338(3) 0.0217(9) Uani 1 1 d . . . . .
C7 C 0.6204(3) 0.4193(2) 0.4597(3) 0.0199(9) Uani 1 1 d . . . . .
C1 C 0.6438(3) 0.6876(2) 0.4893(3) 0.0252(10) Uani 1 1 d . . . . .
H1 H 0.645998 0.736208 0.462469 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6292(3) 0.5580(2) 0.4782(3) 0.0191(9) Uani 1 1 d . . . . .
C10 C 0.6058(3) 0.4437(3) 0.2854(3) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.601166 0.451358 0.224468 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6195(3) 0.4928(2) 0.4232(3) 0.0198(9) Uani 1 1 d . . . . .
C21 C 0.5564(3) 0.1738(3) 0.5213(3) 0.0317(11) Uani 1 1 d . . . . .
H21 H 0.518816 0.156819 0.565507 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6045(3) 0.3700(2) 0.3158(3) 0.0276(10) Uani 1 1 d . . . . .
H9 H 0.598274 0.329009 0.276174 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6643(3) 0.1474(3) 0.4156(3) 0.0275(10) Uani 1 1 d . . . . .
H23 H 0.701195 0.112284 0.387964 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6521(3) 0.6144(3) 0.6210(3) 0.0220(9) Uani 1 1 d . . . . .
C6 C 0.6323(3) 0.4120(3) 0.5513(3) 0.0246(10) Uani 1 1 d . . . . .
H6 H 0.633776 0.362792 0.576477 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5594(3) 0.2498(3) 0.4989(3) 0.0266(10) Uani 1 1 d . . . . .
H20 H 0.523919 0.285001 0.528372 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6393(3) 0.5485(2) 0.5686(3) 0.0204(9) Uani 1 1 d . . . . .
C2 C 0.6557(3) 0.6836(3) 0.5789(3) 0.0255(10) Uani 1 1 d . . . . .
H2 H 0.666488 0.728617 0.611130 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6647(3) 0.6090(2) 0.7162(3) 0.0261(10) Uani 1 1 d . . . . .
C22 C 0.6091(3) 0.1224(3) 0.4787(3) 0.0316(11) Uani 1 1 d . . . . .
H22 H 0.606904 0.069967 0.493199 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6416(3) 0.4732(2) 0.6028(3) 0.0246(10) Uani 1 1 d . . . . .
H5 H 0.649904 0.466028 0.663481 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7367(3) 0.6438(3) 0.7547(3) 0.0293(11) Uani 1 1 d . . . . .
H14 H 0.776153 0.670644 0.719440 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7494(4) 0.6386(3) 0.8429(3) 0.0382(13) Uani 1 1 d . . . . .
H15 H 0.798669 0.660604 0.868094 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6078(3) 0.5716(3) 0.7702(3) 0.0360(12) Uani 1 1 d . . . . .
H18 H 0.559468 0.547307 0.745991 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6919(4) 0.6020(3) 0.8951(3) 0.0403(13) Uani 1 1 d . . . . .
H16 H 0.701148 0.599376 0.956100 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6212(4) 0.5694(3) 0.8596(3) 0.0418(14) Uani 1 1 d . . . . .
H17 H 0.580938 0.545092 0.896230 0.050 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 U1 3.9114(5) 4_565 ?
U1 Cl1 2.6564(11) . ?
U1 F1 2.308(2) . ?
U1 F1 2.347(2) 4_565 ?
U1 O2 1.754(3) . ?
U1 O1 1.764(3) . ?
U1 N1 2.608(4) . ?
U1 N2 2.585(3) . ?
N1 C1 1.328(6) . ?
N1 C12 1.366(5) . ?
N2 C10 1.334(6) . ?
N2 C11 1.363(5) . ?
C24 H24 0.9500 . ?
C24 C19 1.396(6) . ?
C24 C23 1.387(6) . ?
C8 C19 1.494(6) . ?
C8 C7 1.419(6) . ?
C8 C9 1.375(6) . ?
C19 C20 1.389(6) . ?
C7 C11 1.411(6) . ?
C7 C6 1.426(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(6) . ?
C12 C11 1.433(6) . ?
C12 C4 1.409(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(6) . ?
C21 C22 1.392(7) . ?
C9 H9 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.375(7) . ?
C3 C4 1.426(6) . ?
C3 C2 1.382(6) . ?
C3 C13 1.481(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.344(6) . ?
C20 H20 0.9500 . ?
C4 C5 1.428(6) . ?
C2 H2 0.9500 . ?
C13 C14 1.419(7) . ?
C13 C18 1.388(7) . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(8) . ?
C17 H17 0.9500 . ?

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
Cl1 U1 U1 110.17(2) . 4_565 ?
F1 U1 U1 32.51(6) 4_565 4_565 ?
F1 U1 U1 33.14(6) . 4_565 ?
F1 U1 Cl1 78.09(6) 4_565 . ?
F1 U1 Cl1 143.00(6) . . ?
F1 U1 F1 64.91(10) . 4_565 ?
F1 U1 N1 137.47(9) 4_565 . ?
F1 U1 N1 73.29(9) . . ?
F1 U1 N2 159.99(10) 4_565 . ?
F1 U1 N2 135.01(10) . . ?
O2 U1 U1 84.37(10) . 4_565 ?
O2 U1 Cl1 88.91(10) . . ?
O2 U1 F1 88.74(12) . 4_565 ?
O2 U1 F1 90.52(12) . . ?
O2 U1 O1 177.69(14) . . ?
O2 U1 N1 84.00(13) . . ?
O2 U1 N2 92.44(13) . . ?
O1 U1 U1 96.17(10) . 4_565 ?
O1 U1 Cl1 93.00(11) . . ?
O1 U1 F1 88.72(12) . . ?
O1 U1 F1 92.91(12) . 4_565 ?
O1 U1 N1 93.70(13) . . ?
O1 U1 N2 86.56(13) . . ?
N1 U1 U1 104.97(7) . 4_565 ?
N1 U1 Cl1 143.23(8) . . ?
N2 U1 U1 167.32(8) . 4_565 ?
N2 U1 Cl1 81.97(8) . . ?
N2 U1 N1 62.43(11) . . ?
U1 F1 U1 114.35(10) . 4_565 ?
C1 N1 U1 121.9(3) . . ?
C1 N1 C12 117.3(4) . . ?
C12 N1 U1 120.7(3) . . ?
C10 N2 U1 121.5(3) . . ?
C10 N2 C11 116.8(4) . . ?
C11 N2 U1 121.5(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C19 119.7(4) . . ?
C7 C8 C19 123.7(4) . . ?
C9 C8 C19 118.6(4) . . ?
C9 C8 C7 117.6(4) . . ?
C24 C19 C8 119.1(4) . . ?
C20 C19 C24 119.2(4) . . ?
C20 C19 C8 121.6(4) . . ?
C8 C7 C6 123.0(4) . . ?
C11 C7 C8 118.5(4) . . ?
C11 C7 C6 118.4(4) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(4) . . ?
C2 C1 H1 118.0 . . ?
N1 C12 C11 117.3(4) . . ?
N1 C12 C4 122.7(4) . . ?
C4 C12 C11 120.0(4) . . ?
N2 C10 H10 117.8 . . ?
N2 C10 C9 124.4(4) . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C7 122.5(4) . . ?
N2 C11 C12 117.5(4) . . ?
C7 C11 C12 119.9(4) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C4 C3 C13 121.7(4) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 C13 121.0(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C12 C4 C3 118.5(4) . . ?
C12 C4 C5 118.4(4) . . ?
C3 C4 C5 122.9(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C14 C13 C3 119.4(4) . . ?
C18 C13 C3 122.4(5) . . ?
C18 C13 C14 118.2(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C13 C18 H18 119.8 . . ?
C13 C18 C17 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 C1 C2 178.3(4) . . . . ?
U1 N1 C12 C11 3.8(5) . . . . ?
U1 N1 C12 C4 -177.2(3) . . . . ?
U1 N2 C10 C9 -175.3(4) . . . . ?
U1 N2 C11 C7 176.5(3) . . . . ?
U1 N2 C11 C12 -6.1(5) . . . . ?
N1 C1 C2 C3 -0.8(7) . . . . ?
N1 C12 C11 N2 1.4(6) . . . . ?
N1 C12 C11 C7 178.9(4) . . . . ?
N1 C12 C4 C3 -1.4(7) . . . . ?
N1 C12 C4 C5 -177.5(4) . . . . ?
N2 C10 C9 C8 -0.9(8) . . . . ?
C24 C19 C20 C21 -1.3(7) . . . . ?
C24 C23 C22 C21 -1.8(7) . . . . ?
C8 C19 C20 C21 174.7(4) . . . . ?
C8 C7 C11 N2 -1.6(6) . . . . ?
C8 C7 C11 C12 -178.9(4) . . . . ?
C8 C7 C6 C5 178.6(4) . . . . ?
C19 C24 C23 C22 1.2(7) . . . . ?
C19 C8 C7 C11 179.0(4) . . . . ?
C19 C8 C7 C6 1.3(7) . . . . ?
C19 C8 C9 C10 -178.0(4) . . . . ?
C7 C8 C19 C24 -130.4(5) . . . . ?
C7 C8 C19 C20 53.6(6) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C7 C6 C5 C4 0.5(7) . . . . ?
C1 N1 C12 C11 -175.8(4) . . . . ?
C1 N1 C12 C4 3.2(6) . . . . ?
C12 N1 C1 C2 -2.1(7) . . . . ?
C12 C4 C5 C6 -1.7(7) . . . . ?
C10 N2 C11 C7 1.4(6) . . . . ?
C10 N2 C11 C12 178.8(4) . . . . ?
C11 N2 C10 C9 -0.2(7) . . . . ?
C11 C7 C6 C5 0.9(7) . . . . ?
C11 C12 C4 C3 177.6(4) . . . . ?
C11 C12 C4 C5 1.4(6) . . . . ?
C9 C8 C19 C24 48.1(6) . . . . ?
C9 C8 C19 C20 -127.9(5) . . . . ?
C9 C8 C7 C11 0.5(6) . . . . ?
C9 C8 C7 C6 -177.3(4) . . . . ?
C23 C24 C19 C8 -175.7(4) . . . . ?
C23 C24 C19 C20 0.4(7) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C3 C13 C14 C15 -179.4(4) . . . . ?
C3 C13 C18 C17 -178.5(5) . . . . ?
C6 C7 C11 N2 176.3(4) . . . . ?
C6 C7 C11 C12 -1.1(6) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C4 C12 C11 N2 -177.6(4) . . . . ?
C4 C12 C11 C7 -0.1(6) . . . . ?
C4 C3 C2 C1 2.6(7) . . . . ?
C4 C3 C13 C14 126.5(5) . . . . ?
C4 C3 C13 C18 -54.2(7) . . . . ?
C2 C3 C4 C12 -1.5(6) . . . . ?
C2 C3 C4 C5 174.4(4) . . . . ?
C2 C3 C13 C14 -50.8(6) . . . . ?
C2 C3 C13 C18 128.5(5) . . . . ?
C13 C3 C4 C12 -178.9(4) . . . . ?
C13 C3 C4 C5 -3.0(7) . . . . ?
C13 C3 C2 C1 180.0(4) . . . . ?
C13 C14 C15 C16 -2.0(8) . . . . ?
C13 C18 C17 C16 -2.1(8) . . . . ?
C22 C21 C20 C19 0.7(8) . . . . ?
C14 C13 C18 C17 0.8(7) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C18 C13 C14 C15 1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_pla21015refinalised
_database_code_depnum_ccdc_archive 'CCDC 2239855'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cl2 N4 O2 U'
_chemical_formula_sum            'C48 H32 Cl2 N4 O2 U'
_chemical_formula_weight         1005.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         UO2Cl2N4C20H30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.2797(2)
_cell_length_b                   12.7824(2)
_cell_length_c                   24.6681(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3872.00(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36651
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      31.1980
_cell_measurement_theta_min      2.2600
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    4.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 1 -14 0.0153
16 0 14 0.0170
1 18 3 0.1129
-17 1 -8 0.0153
3 17 -10 0.0981
0 -17 11 0.0808
-17 2 -2 0.0222
-17 1 9 0.0162
16 -2 -12 0.0060
-12 1 -25 0.0153
12 0 25 0.0212

_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Crystallized by layering a dichloromethane solution with hexanes'
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.7732 0.8487 -14.2351 -0.2014 -0.8400 0.5038
15.8387 0.1434 14.0285 0.2077 0.8659 -0.4552
1.4269 17.8771 3.3463 0.3034 0.4964 0.8133
-16.7813 1.0964 -8.2681 -0.0233 -0.8723 0.4883
2.6476 17.0000 -10.2625 -0.0946 0.5066 0.8569
-0.2474 -17.1807 10.5127 0.0721 -0.3847 -0.9202
-17.1250 2.3184 -2.4149 0.1566 -0.8477 0.5068
-16.6929 1.0873 8.9606 0.4480 -0.8257 0.3428
16.1462 -1.5129 -12.1921 -0.5358 0.7794 -0.3248
-12.2556 0.6675 -24.5287 -0.5257 -0.6855 0.5038
12.2125 0.3300 24.6391 0.5419 0.7066 -0.4551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.027
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  59.00   0.50   27.27    --    4.95  57.00  60.00   54
  2  ω     -7.00  78.00   0.50   27.27    --    4.95  37.00 150.00  170
  3  ω    -11.00  24.00   0.50   27.27    --    4.95  77.00 120.00   70
  4  ω    -20.00   7.00   0.50   27.27    --    4.95  94.00 173.78   54
  5  ω    -10.00  17.00   0.50   27.27    --    4.95  57.00  60.00   54
  6  ω    -61.00  -1.00   0.50   27.27    --    4.95 -19.00 -90.00  120
  7  ω    -25.00  23.00   0.50   27.27    --    4.95 -77.00-120.00   96
  8  ω    -14.00  40.00   0.50   27.27    --    4.95-102.00 -46.00  108
  9  ω    -25.00   0.00   0.50   27.27    --    4.95 -77.00  90.00   50
 10  ω     -7.00  27.00   0.50   27.27    --   -5.34 -99.00  60.00   68
 11  ω      0.00  28.00   0.50   27.27    --   -5.34 -99.00  30.00   56
 12  ω     -7.00  18.00   0.50   27.27    --   -5.34 -99.00 -30.00   50
 13  ω    -19.00  16.00   0.50   27.27    --   -5.34 -77.00 -30.00   70
 14  ω    -25.00  25.00   0.50   27.27    --    4.95 -77.00-180.00  100
 15  ω    -32.00  -1.00   0.50   27.27    --    4.95 -19.00-180.00   62
 16  ω    -68.00 -42.00   0.50   27.27    --    4.95 -19.00-180.00   52
 17  ω    -20.00  17.00   0.50   27.27    --   -5.34 -77.00 120.00   74
 18  ω     -6.00  20.00   0.50   27.27    --   -5.34 -99.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112874000
_diffrn_orient_matrix_UB_12      0.0127421000
_diffrn_orient_matrix_UB_13      0.0274178000
_diffrn_orient_matrix_UB_21      0.0522875000
_diffrn_orient_matrix_UB_22      0.0231379000
_diffrn_orient_matrix_UB_23      0.0024500000
_diffrn_orient_matrix_UB_31      -0.0218192000
_diffrn_orient_matrix_UB_32      0.0487911000
_diffrn_orient_matrix_UB_33      -0.0083089000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.838
_reflns_number_gt                9968
_reflns_number_total             10857
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 4040 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+2.1349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C5(H5), C38(H38), C39(H39), C2(H2), C24(H24), C6(H6),
 C14(H14), C25(H25), C26(H26), C21(H21), C30(H30), C41(H41), C17(H17), C45(H45),
  C34(H34), C1(H1), C20(H20), C29(H29), C16(H16), C40(H40), C33(H33), C42(H42),
 C46(H46), C15(H15), C9(H9), C22(H22), C23(H23), C44(H44), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44185(2) 0.46002(2) 0.77821(2) 0.01043(4) Uani 1 1 d . . . . .
Cl2 Cl 0.26592(7) 0.52224(7) 0.72230(4) 0.01744(18) Uani 1 1 d . . . . .
Cl1 Cl 0.50757(8) 0.39173(8) 0.87595(4) 0.01753(19) Uani 1 1 d . . . . .
O2 O 0.4290(2) 0.33538(19) 0.74698(10) 0.0161(6) Uani 1 1 d . . . . .
O1 O 0.4865(2) 0.5877(2) 0.79599(11) 0.0169(6) Uani 1 1 d . . . . .
C12 C 0.6876(3) 0.4165(3) 0.70662(14) 0.0109(7) Uani 1 1 d . . . . .
N2 N 0.5313(2) 0.5227(2) 0.68764(13) 0.0132(7) Uani 1 1 d . . . . .
N3 N 0.3058(2) 0.5467(3) 0.85838(12) 0.0123(6) Uani 1 1 d . . . . .
N1 N 0.6458(3) 0.4021(3) 0.75733(13) 0.0146(7) Uani 1 1 d . . . . .
N4 N 0.2679(3) 0.3511(2) 0.82333(12) 0.0112(6) Uani 1 1 d . . . . .
C35 C 0.2284(3) 0.4907(3) 0.88508(15) 0.0107(7) Uani 1 1 d . . . . .
C13 C 0.9486(3) 0.2525(3) 0.71071(13) 0.0146(7) Uani 1 1 d . . . . .
C10 C 0.4828(3) 0.5934(3) 0.65618(16) 0.0154(8) Uani 1 1 d . . . . .
H10 H 0.417515 0.624720 0.668937 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8457(3) 0.3059(3) 0.72683(17) 0.0153(7) Uani 1 1 d . . . . .
C18 C 1.0454(3) 0.3090(3) 0.70327(16) 0.0197(8) Uani 1 1 d . . . . .
H18 H 1.046528 0.382325 0.709565 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8283(3) 0.3946(3) 0.63709(15) 0.0132(7) Uani 1 1 d . . . . .
H5 H 0.894523 0.363502 0.625318 0.016 Uiso 1 1 calc R U . . .
C38 C -0.0387(3) 0.0834(3) 0.87068(15) 0.0134(8) Uani 1 1 d . . . . .
H38 H -0.049307 0.094835 0.832994 0.016 Uiso 1 1 calc R U . . .
C39 C -0.0954(3) 0.0039(3) 0.89655(17) 0.0155(8) Uani 1 1 d . . . . .
H39 H -0.145869 -0.037546 0.876782 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8009(3) 0.2915(3) 0.7773(2) 0.0226(8) Uani 1 1 d . . . . .
H2 H 0.836458 0.248247 0.803104 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6696(3) 0.7281(3) 0.52600(16) 0.0143(8) Uani 1 1 d . . . . .
H24 H 0.646613 0.774019 0.554014 0.017 Uiso 1 1 calc R U . . .
C6 C 0.7739(3) 0.4598(3) 0.60307(14) 0.0128(7) Uani 1 1 d . . . . .
H6 H 0.804101 0.475063 0.568500 0.015 Uiso 1 1 calc R U . . .
C4 C 0.7884(3) 0.3716(3) 0.69003(15) 0.0122(7) Uani 1 1 d . . . . .
C14 C 0.9485(4) 0.1444(3) 0.70238(16) 0.0213(8) Uani 1 1 d . . . . .
H14 H 0.883712 0.105179 0.707892 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2470(3) 0.2554(3) 0.80496(16) 0.0136(8) Uani 1 1 d . . . . .
H25 H 0.288505 0.229945 0.775254 0.016 Uiso 1 1 calc R U . . .
C36 C 0.2053(3) 0.3865(3) 0.86487(15) 0.0115(7) Uani 1 1 d . . . . .
C26 C 0.1667(3) 0.1898(3) 0.82719(15) 0.0133(7) Uani 1 1 d . . . . .
H26 H 0.154137 0.122732 0.811848 0.016 Uiso 1 1 calc R U . . .
C31 C 0.1715(3) 0.5290(3) 0.93101(14) 0.0129(7) Uani 1 1 d . . . . .
C11 C 0.6274(3) 0.4818(3) 0.66970(15) 0.0117(7) Uani 1 1 d . . . . .
C28 C 0.1229(3) 0.3263(3) 0.88997(15) 0.0111(7) Uani 1 1 d . . . . .
C21 C 0.7338(3) 0.5939(3) 0.44304(16) 0.0180(8) Uani 1 1 d . . . . .
H21 H 0.754742 0.548635 0.414334 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0830(3) 0.4681(3) 0.95236(15) 0.0142(7) Uani 1 1 d . . . . .
H30 H 0.040020 0.495924 0.980937 0.017 Uiso 1 1 calc R U . . .
C41 C -0.0089(3) 0.0489(3) 0.98072(15) 0.0157(7) Uani 1 1 d . . . . .
H41 H 0.001262 0.037449 1.018441 0.019 Uiso 1 1 calc R U . . .
C17 C 1.1393(3) 0.2580(3) 0.68675(17) 0.0206(9) Uani 1 1 d . . . . .
H17 H 1.204534 0.296659 0.681596 0.025 Uiso 1 1 calc R U . . .
C45 C 0.1266(3) 0.6458(3) 1.10140(16) 0.0173(8) Uani 1 1 d . . . . .
H45 H 0.126084 0.601889 1.132463 0.021 Uiso 1 1 calc R U . . .
C34 C 0.3282(3) 0.6413(3) 0.87763(16) 0.0142(8) Uani 1 1 d . . . . .
H34 H 0.379052 0.683190 0.858369 0.017 Uiso 1 1 calc R U . . .
C1 C 0.7022(3) 0.3411(3) 0.79057(16) 0.0224(9) Uani 1 1 d . . . . .
H1 H 0.673900 0.330179 0.825949 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6926(3) 0.5526(3) 0.49059(15) 0.0149(8) Uani 1 1 d . . . . .
H20 H 0.686212 0.478981 0.494744 0.018 Uiso 1 1 calc R U . . .
C29 C 0.0595(4) 0.3715(3) 0.93258(14) 0.0143(7) Uani 1 1 d . . . . .
H29 H -0.000003 0.333437 0.947278 0.017 Uiso 1 1 calc R U . . .
C7 C 0.6715(3) 0.5062(3) 0.61826(15) 0.0122(7) Uani 1 1 d . . . . .
C16 C 1.1386(4) 0.1508(4) 0.67767(18) 0.0250(10) Uani 1 1 d . . . . .
H16 H 1.202845 0.116341 0.665821 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0335(3) 0.1466(3) 0.89928(15) 0.0116(7) Uani 1 1 d . . . . .
C8 C 0.6164(3) 0.5807(3) 0.58523(15) 0.0119(7) Uani 1 1 d . . . . .
C27 C 0.1061(3) 0.2221(3) 0.87102(16) 0.0120(7) Uani 1 1 d . . . . .
C19 C 0.6602(3) 0.6197(3) 0.53283(15) 0.0129(7) Uani 1 1 d . . . . .
C40 C -0.0784(3) -0.0152(3) 0.95158(16) 0.0166(8) Uani 1 1 d . . . . .
H40 H -0.114402 -0.071766 0.968959 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2814(3) 0.6829(3) 0.92449(17) 0.0154(8) Uani 1 1 d . . . . .
H33 H 0.303944 0.749702 0.937125 0.019 Uiso 1 1 calc R U . . .
C42 C 0.0463(3) 0.1300(3) 0.95493(14) 0.0130(7) Uani 1 1 d . . . . .
H42 H 0.092995 0.174406 0.975285 0.016 Uiso 1 1 calc R U . . .
C46 C 0.0981(3) 0.7509(3) 1.10605(17) 0.0193(9) Uani 1 1 d . . . . .
H46 H 0.078469 0.779046 1.140327 0.023 Uiso 1 1 calc R U . . .
C32 C 0.2026(3) 0.6282(3) 0.95272(16) 0.0132(7) Uani 1 1 d . . . . .
C43 C 0.1594(3) 0.6690(3) 1.00495(16) 0.0140(8) Uani 1 1 d . . . . .
C15 C 1.0437(4) 0.0942(3) 0.68597(19) 0.0275(10) Uani 1 1 d . . . . .
H15 H 1.043538 0.020628 0.680418 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5221(3) 0.6241(3) 0.60584(15) 0.0153(8) Uani 1 1 d . . . . .
H9 H 0.483769 0.675295 0.585436 0.018 Uiso 1 1 calc R U . . .
C22 C 0.7448(3) 0.7018(3) 0.43710(16) 0.0175(8) Uani 1 1 d . . . . .
H22 H 0.774541 0.729676 0.404612 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7127(3) 0.7685(3) 0.47831(17) 0.0165(8) Uani 1 1 d . . . . .
H23 H 0.719991 0.842028 0.473968 0.020 Uiso 1 1 calc R U . . .
C44 C 0.1558(3) 0.6055(3) 1.05118(16) 0.0151(8) Uani 1 1 d . . . . .
H44 H 0.173594 0.533457 1.048125 0.018 Uiso 1 1 calc R U . . .
C47 C 0.0986(4) 0.8140(3) 1.06067(18) 0.0214(9) Uani 1 1 d . . . . .
H47 H 0.077563 0.885285 1.063637 0.026 Uiso 1 1 calc R U . . .
C48 C 0.1297(3) 0.7737(3) 1.01052(17) 0.0183(8) Uani 1 1 d . . . . .
H48 H 0.130769 0.818288 0.979694 0.022 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 Cl2 2.6837(9) . ?
U1 Cl1 2.6881(9) . ?
U1 O2 1.777(2) . ?
U1 O1 1.777(3) . ?
U1 N2 2.615(3) . ?
U1 N3 2.816(3) . ?
U1 N1 2.662(3) . ?
U1 N4 2.783(3) . ?
C12 N1 1.364(5) . ?
C12 C4 1.425(5) . ?
C12 C11 1.440(5) . ?
N2 C10 1.332(5) . ?
N2 C11 1.365(5) . ?
N3 C35 1.360(5) . ?
N3 C34 1.328(5) . ?
N1 C1 1.327(5) . ?
N4 C25 1.330(5) . ?
N4 C36 1.359(5) . ?
C35 C36 1.450(5) . ?
C35 C31 1.418(5) . ?
C13 C3 1.491(5) . ?
C13 C18 1.402(6) . ?
C13 C14 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(5) . ?
C3 C2 1.373(6) . ?
C3 C4 1.422(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(5) . ?
C5 C4 1.425(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C38 C37 1.391(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.406(6) . ?
C24 H24 0.9500 . ?
C24 C19 1.401(5) . ?
C24 C23 1.389(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.440(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(5) . ?
C36 C28 1.414(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C31 C30 1.437(5) . ?
C31 C32 1.428(5) . ?
C11 C7 1.414(5) . ?
C28 C29 1.430(5) . ?
C28 C27 1.426(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(5) . ?
C21 C22 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.358(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(6) . ?
C41 C42 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C45 C44 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(5) . ?
C1 H1 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.407(5) . ?
C29 H29 0.9500 . ?
C7 C8 1.425(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(6) . ?
C37 C27 1.488(5) . ?
C37 C42 1.398(5) . ?
C8 C19 1.486(5) . ?
C8 C9 1.381(5) . ?
C40 H40 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.382(6) . ?
C42 H42 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.379(6) . ?
C32 C43 1.488(5) . ?
C43 C44 1.400(5) . ?
C43 C48 1.394(5) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C23 H23 0.9500 . ?
C44 H44 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.393(6) . ?
C48 H48 0.9500 . ?

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
Cl2 U1 Cl1 143.02(3) . . ?
Cl2 U1 N3 76.51(6) . . ?
Cl2 U1 N4 74.68(7) . . ?
Cl1 U1 N3 71.10(6) . . ?
Cl1 U1 N4 73.09(7) . . ?
O2 U1 Cl2 88.35(10) . . ?
O2 U1 Cl1 97.15(9) . . ?
O2 U1 O1 163.39(12) . . ?
O2 U1 N2 86.64(11) . . ?
O2 U1 N3 127.21(11) . . ?
O2 U1 N1 75.55(12) . . ?
O2 U1 N4 69.90(11) . . ?
O1 U1 Cl2 95.90(10) . . ?
O1 U1 Cl1 89.11(9) . . ?
O1 U1 N2 78.47(11) . . ?
O1 U1 N3 69.39(11) . . ?
O1 U1 N1 90.75(12) . . ?
O1 U1 N4 126.71(11) . . ?
N2 U1 Cl2 78.94(7) . . ?
N2 U1 Cl1 137.70(7) . . ?
N2 U1 N3 136.77(9) . . ?
N2 U1 N1 61.63(9) . . ?
N2 U1 N4 144.82(9) . . ?
N1 U1 Cl2 137.76(7) . . ?
N1 U1 Cl1 78.51(7) . . ?
N1 U1 N3 143.46(9) . . ?
N1 U1 N4 131.35(9) . . ?
N4 U1 N3 57.36(9) . . ?
N1 C12 C4 122.4(3) . . ?
N1 C12 C11 117.7(3) . . ?
C4 C12 C11 119.8(3) . . ?
C10 N2 U1 121.2(2) . . ?
C10 N2 C11 117.2(3) . . ?
C11 N2 U1 121.5(2) . . ?
C35 N3 U1 123.2(2) . . ?
C34 N3 U1 119.1(2) . . ?
C34 N3 C35 116.8(3) . . ?
C12 N1 U1 119.6(2) . . ?
C1 N1 U1 122.4(3) . . ?
C1 N1 C12 116.7(3) . . ?
C25 N4 U1 118.2(2) . . ?
C25 N4 C36 117.1(3) . . ?
C36 N4 U1 124.7(2) . . ?
N3 C35 C36 117.0(3) . . ?
N3 C35 C31 123.4(3) . . ?
C31 C35 C36 119.7(3) . . ?
C18 C13 C3 121.2(3) . . ?
C14 C13 C3 119.4(4) . . ?
C14 C13 C18 119.4(4) . . ?
N2 C10 H10 118.0 . . ?
N2 C10 C9 123.9(4) . . ?
C9 C10 H10 118.0 . . ?
C2 C3 C13 121.3(3) . . ?
C2 C3 C4 117.4(3) . . ?
C4 C3 C13 121.3(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.7(4) . . ?
C1 C2 H2 120.1 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.1(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C12 C4 C5 118.6(3) . . ?
C3 C4 C12 118.9(3) . . ?
C3 C4 C5 122.4(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
N4 C25 H25 118.3 . . ?
N4 C25 C26 123.4(4) . . ?
C26 C25 H25 118.3 . . ?
N4 C36 C35 117.1(3) . . ?
N4 C36 C28 123.6(3) . . ?
C28 C36 C35 119.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C35 C31 C30 118.6(3) . . ?
C35 C31 C32 118.3(3) . . ?
C32 C31 C30 123.1(3) . . ?
N2 C11 C12 117.4(3) . . ?
N2 C11 C7 122.5(3) . . ?
C7 C11 C12 119.9(3) . . ?
C36 C28 C29 119.4(3) . . ?
C36 C28 C27 117.9(3) . . ?
C27 C28 C29 122.7(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(4) . . ?
N3 C34 H34 118.0 . . ?
N3 C34 C33 123.9(4) . . ?
C33 C34 H34 118.0 . . ?
N1 C1 C2 124.8(4) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C11 C7 C6 118.5(3) . . ?
C11 C7 C8 118.6(3) . . ?
C8 C7 C6 122.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C38 C37 C27 121.4(3) . . ?
C38 C37 C42 118.8(3) . . ?
C42 C37 C27 119.4(3) . . ?
C7 C8 C19 123.3(3) . . ?
C9 C8 C7 117.2(3) . . ?
C9 C8 C19 119.3(3) . . ?
C26 C27 C28 117.4(3) . . ?
C26 C27 C37 119.8(3) . . ?
C28 C27 C37 122.6(3) . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 C8 117.8(3) . . ?
C20 C19 C8 122.9(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C31 C32 C43 122.7(3) . . ?
C33 C32 C31 116.6(3) . . ?
C33 C32 C43 120.5(3) . . ?
C44 C43 C32 120.9(3) . . ?
C48 C43 C32 121.0(4) . . ?
C48 C43 C44 117.9(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.5 . . ?
C47 C48 C43 120.9(4) . . ?
C47 C48 H48 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N2 C10 C9 -175.1(3) . . . . ?
U1 N2 C11 C12 -10.5(4) . . . . ?
U1 N2 C11 C7 173.1(3) . . . . ?
U1 N3 C35 C36 -9.6(4) . . . . ?
U1 N3 C35 C31 169.9(3) . . . . ?
U1 N3 C34 C33 -166.2(3) . . . . ?
U1 N1 C1 C2 166.9(3) . . . . ?
U1 N4 C25 C26 175.2(3) . . . . ?
U1 N4 C36 C35 3.0(4) . . . . ?
U1 N4 C36 C28 -174.8(3) . . . . ?
C12 N1 C1 C2 0.3(6) . . . . ?
C12 C11 C7 C6 3.3(5) . . . . ?
C12 C11 C7 C8 -172.7(3) . . . . ?
N2 C10 C9 C8 0.3(6) . . . . ?
N2 C11 C7 C6 179.6(3) . . . . ?
N2 C11 C7 C8 3.6(5) . . . . ?
N3 C35 C36 N4 4.3(5) . . . . ?
N3 C35 C36 C28 -177.8(3) . . . . ?
N3 C35 C31 C30 173.1(3) . . . . ?
N3 C35 C31 C32 -4.7(5) . . . . ?
N3 C34 C33 C32 -3.4(6) . . . . ?
N1 C12 C4 C3 2.7(5) . . . . ?
N1 C12 C4 C5 -177.2(3) . . . . ?
N1 C12 C11 N2 -1.7(5) . . . . ?
N1 C12 C11 C7 174.8(3) . . . . ?
N4 C25 C26 C27 -1.5(6) . . . . ?
N4 C36 C28 C29 -178.5(3) . . . . ?
N4 C36 C28 C27 1.0(5) . . . . ?
C35 N3 C34 C33 3.4(6) . . . . ?
C35 C36 C28 C29 3.8(5) . . . . ?
C35 C36 C28 C27 -176.7(3) . . . . ?
C35 C31 C30 C29 5.9(5) . . . . ?
C35 C31 C32 C33 4.6(5) . . . . ?
C35 C31 C32 C43 -171.3(3) . . . . ?
C13 C3 C2 C1 -178.4(4) . . . . ?
C13 C3 C4 C12 176.8(3) . . . . ?
C13 C3 C4 C5 -3.3(6) . . . . ?
C13 C18 C17 C16 -0.3(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C10 N2 C11 C12 171.7(3) . . . . ?
C10 N2 C11 C7 -4.7(5) . . . . ?
C3 C13 C18 C17 -178.1(4) . . . . ?
C3 C13 C14 C15 178.4(4) . . . . ?
C3 C2 C1 N1 0.7(7) . . . . ?
C18 C13 C3 C2 -110.7(4) . . . . ?
C18 C13 C3 C4 71.0(5) . . . . ?
C18 C13 C14 C15 -1.0(6) . . . . ?
C18 C17 C16 C15 -0.9(7) . . . . ?
C5 C6 C7 C11 -0.5(6) . . . . ?
C5 C6 C7 C8 175.3(4) . . . . ?
C38 C39 C40 C41 3.2(6) . . . . ?
C38 C37 C27 C26 -48.9(5) . . . . ?
C38 C37 C27 C28 136.2(4) . . . . ?
C38 C37 C42 C41 2.7(5) . . . . ?
C39 C38 C37 C27 171.4(3) . . . . ?
C39 C38 C37 C42 -1.3(5) . . . . ?
C2 C3 C4 C12 -1.5(5) . . . . ?
C2 C3 C4 C5 178.3(4) . . . . ?
C6 C5 C4 C12 1.7(6) . . . . ?
C6 C5 C4 C3 -178.2(4) . . . . ?
C6 C7 C8 C19 -1.6(6) . . . . ?
C6 C7 C8 C9 -176.2(4) . . . . ?
C4 C12 N1 U1 -169.0(3) . . . . ?
C4 C12 N1 C1 -2.0(5) . . . . ?
C4 C12 C11 N2 179.9(3) . . . . ?
C4 C12 C11 C7 -3.6(5) . . . . ?
C4 C3 C2 C1 0.0(6) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C14 C13 C3 C2 70.0(5) . . . . ?
C14 C13 C3 C4 -108.4(4) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
C25 N4 C36 C35 179.7(3) . . . . ?
C25 N4 C36 C28 1.9(5) . . . . ?
C25 C26 C27 C28 4.4(6) . . . . ?
C25 C26 C27 C37 -170.8(3) . . . . ?
C36 N4 C25 C26 -1.8(5) . . . . ?
C36 C35 C31 C30 -7.4(5) . . . . ?
C36 C35 C31 C32 174.7(3) . . . . ?
C36 C28 C29 C30 -5.5(6) . . . . ?
C36 C28 C27 C26 -4.1(5) . . . . ?
C36 C28 C27 C37 170.9(3) . . . . ?
C31 C35 C36 N4 -175.2(3) . . . . ?
C31 C35 C36 C28 2.7(5) . . . . ?
C31 C30 C29 C28 0.6(6) . . . . ?
C31 C32 C43 C44 46.7(5) . . . . ?
C31 C32 C43 C48 -138.6(4) . . . . ?
C11 C12 N1 U1 12.6(4) . . . . ?
C11 C12 N1 C1 179.6(3) . . . . ?
C11 C12 C4 C3 -179.0(3) . . . . ?
C11 C12 C4 C5 1.1(5) . . . . ?
C11 N2 C10 C9 2.7(6) . . . . ?
C11 C7 C8 C19 174.2(3) . . . . ?
C11 C7 C8 C9 -0.4(5) . . . . ?
C21 C20 C19 C24 0.3(6) . . . . ?
C21 C20 C19 C8 -179.3(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C30 C31 C32 C33 -173.2(4) . . . . ?
C30 C31 C32 C43 10.9(6) . . . . ?
C17 C16 C15 C14 1.2(7) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C34 N3 C35 C36 -178.8(3) . . . . ?
C34 N3 C35 C31 0.7(5) . . . . ?
C34 C33 C32 C31 -0.8(6) . . . . ?
C34 C33 C32 C43 175.1(4) . . . . ?
C20 C21 C22 C23 -1.2(6) . . . . ?
C29 C28 C27 C26 175.4(4) . . . . ?
C29 C28 C27 C37 -9.6(6) . . . . ?
C7 C8 C19 C24 -126.0(4) . . . . ?
C7 C8 C19 C20 53.6(5) . . . . ?
C7 C8 C9 C10 -1.4(6) . . . . ?
C37 C38 C39 C40 -1.6(6) . . . . ?
C27 C28 C29 C30 175.0(4) . . . . ?
C27 C37 C42 C41 -170.3(3) . . . . ?
C19 C24 C23 C22 0.9(5) . . . . ?
C19 C8 C9 C10 -176.3(4) . . . . ?
C40 C41 C42 C37 -1.1(6) . . . . ?
C33 C32 C43 C44 -129.0(4) . . . . ?
C33 C32 C43 C48 45.7(6) . . . . ?
C42 C41 C40 C39 -1.9(6) . . . . ?
C42 C37 C27 C26 123.9(4) . . . . ?
C42 C37 C27 C28 -51.0(5) . . . . ?
C46 C45 C44 C43 1.3(6) . . . . ?
C46 C47 C48 C43 1.0(7) . . . . ?
C32 C31 C30 C29 -176.4(4) . . . . ?
C32 C43 C44 C45 173.0(4) . . . . ?
C32 C43 C48 C47 -174.2(4) . . . . ?
C9 C8 C19 C24 48.5(5) . . . . ?
C9 C8 C19 C20 -131.9(4) . . . . ?
C22 C21 C20 C19 0.9(6) . . . . ?
C23 C24 C19 C20 -1.2(5) . . . . ?
C23 C24 C19 C8 178.4(3) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C44 C43 C48 C47 0.7(6) . . . . ?
C48 C43 C44 C45 -1.8(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Mounted on a gioniometer loop with fomblin'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_pla21025refinalized
_database_code_depnum_ccdc_archive 'CCDC 2239856'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl2 N2 O3 U'
_chemical_formula_sum            'C28 H24 Cl2 N2 O3 U'
_chemical_formula_weight         745.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'U O3 Cl2 N2 C24 H20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.06020(10)
_cell_length_b                   18.1719(2)
_cell_length_c                   15.7262(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.1350(10)
_cell_angle_gamma                90
_cell_volume                     2569.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    70774
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.2450
_cell_measurement_theta_min      1.7180
_shelx_estimated_absorpt_T_max   0.622
_shelx_estimated_absorpt_T_min   0.270
_exptl_absorpt_coefficient_mu    6.559
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 20 -11 0.0969
0 2 -22 0.0380
0 -2 22 0.0380
-9 9 16 0.0828
-4 -9 21 0.0769
4 -20 11 0.0874
9 10 12 0.0839
10 15 -8 0.1023
-9 11 -11 0.0903
-10 -16 -2 0.1003
11 -1 -15 0.1121
-12 10 3 0.0908
1 -18 -16 0.1122

_exptl_crystal_recrystallization_method 
'Crystallized by vapor diffusion of hexanes to a THF solution'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8704 20.1381 -11.0058 -0.0011 -0.0089 1.0000
-0.2434 2.3403 -21.8541 0.2259 -0.7618 0.6072
0.2434 -2.3403 21.8541 -0.2259 0.7618 -0.6072
-8.7696 9.0307 15.8871 0.2308 0.9611 0.1519
-3.7281 -8.5307 20.5322 0.1772 0.7395 -0.6494
3.8334 -20.1211 11.0706 0.0025 0.0126 -0.9999
8.6592 10.3207 11.6656 -0.9199 0.3260 -0.2180
9.6701 15.2657 -7.9893 -0.8547 -0.3542 0.3795
-8.7239 10.6969 -11.2971 0.5125 -0.0140 0.8586
-9.5591 -16.3740 -1.8533 0.9835 -0.0257 -0.1792
10.5799 -1.0667 -14.5823 -0.5225 -0.8526 0.0088
-11.6549 10.4766 2.7016 0.5511 0.5802 0.5996
0.9450 -17.8791 -15.8797 0.4681 -0.8619 -0.1950

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            109761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  18.00   0.50    1.30    --    4.95 -50.00-109.00  168
  2  ω    -68.00  17.00   0.50    1.30    --    4.95 -37.00 -60.00  170
  3  ω    -68.00  17.00   0.50    1.30    --    4.95 -37.00  30.00  170
  4  ω    -68.00  17.00   0.50    1.30    --    4.95 -37.00 120.00  170
  5  ω     -8.00  77.00   0.50    1.30    --    4.95  50.00  37.00  170
  6  ω    -78.00   8.00   0.50    1.30    --   -5.34 -50.00-109.00  172
  7  ω    -59.00  10.00   0.50    1.30    --   -5.34 -57.00-150.00  138
  8  ω     12.00  37.00   0.50    1.30    --   -5.34-123.00-136.67   50
  9  ω     -7.00  28.00   0.50    1.30    --   -5.34 -99.00  60.00   70
 10  ω    -25.00  17.00   0.50    1.30    --   -5.34 -77.00 120.00   84
 11  ω    -18.00  70.00   0.50    1.30    --   -5.34  19.00  60.00  176
 12  ω    -18.00  70.00   0.50    1.30    --   -5.34  30.00 146.06  176
 13  ω    -19.00  67.00   0.50    1.30    --   -5.34  50.00  37.00  172
 14  ω    -18.00  70.00   0.50    1.30    --   -5.34  27.00 -28.94  176
 15  ω    -18.00  70.00   0.50    1.30    --   -5.34  19.00 -90.00  176
 16  ω    -18.00  70.00   0.50    1.30    --   -5.34  19.00-120.00  176
 17  ω    -18.00  68.00   0.50    1.30    --   -5.34  37.00-180.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0674163000
_diffrn_orient_matrix_UB_12      -0.0193864000
_diffrn_orient_matrix_UB_13      -0.0116632000
_diffrn_orient_matrix_UB_21      -0.0285978000
_diffrn_orient_matrix_UB_22      0.0141105000
_diffrn_orient_matrix_UB_23      0.0366866000
_diffrn_orient_matrix_UB_31      -0.0293532000
_diffrn_orient_matrix_UB_32      0.0308117000
_diffrn_orient_matrix_UB_33      -0.0241567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5391
_reflns_number_total             5903
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+4.1682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C27(H27a,H27b), C25(H25a,H25b), C26(H26a,H26b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C14(H14), C20(H20), C5(H5), C10(H10), C18(H18), C21(H21),
 C24(H24), C15(H15), C1(H1), C23(H23), C9(H9), C22(H22), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77191(2) 0.34181(2) 0.19320(2) 0.01271(3) Uani 1 1 d . . . . .
Cl1 Cl 0.81155(7) 0.20534(3) 0.13165(4) 0.02244(12) Uani 1 1 d . . . . .
Cl2 Cl 0.88250(6) 0.47973(3) 0.18677(4) 0.02430(13) Uani 1 1 d . . . . .
O3 O 0.99970(17) 0.33925(9) 0.12133(10) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.64959(18) 0.36055(9) 0.09956(11) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.88777(19) 0.32382(9) 0.28975(11) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.5636(2) 0.26576(10) 0.25738(13) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.5904(2) 0.41332(10) 0.28173(12) 0.0146(4) Uani 1 1 d . . . . .
C11 C 0.4772(2) 0.37800(12) 0.31553(14) 0.0129(4) Uani 1 1 d . . . . .
C6 C 0.2742(3) 0.37269(13) 0.40483(15) 0.0155(4) Uani 1 1 d . . . . .
H6 H 0.212990 0.396855 0.441008 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2112(3) 0.13882(12) 0.34892(14) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.4378(3) 0.15121(13) 0.27661(16) 0.0191(5) Uani 1 1 d . . . . .
H2 H 0.433098 0.099770 0.265816 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3860(3) 0.49347(12) 0.36989(15) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.4642(2) 0.29943(12) 0.30378(14) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.3762(2) 0.41522(12) 0.36234(14) 0.0130(4) Uani 1 1 d . . . . .
C4 C 0.3521(2) 0.26030(12) 0.33960(14) 0.0129(4) Uani 1 1 d . . . . .
C14 C 0.2404(3) 0.06805(13) 0.38261(16) 0.0190(5) Uani 1 1 d . . . . .
H14 H 0.338964 0.049245 0.388733 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1240(3) 0.52712(13) 0.39269(15) 0.0178(5) Uani 1 1 d . . . . .
H20 H 0.086991 0.489045 0.354441 0.021 Uiso 1 1 calc R U . . .
C5 C 0.2630(3) 0.29898(12) 0.39463(14) 0.0151(4) Uani 1 1 d . . . . .
H5 H 0.195201 0.272272 0.424320 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6018(3) 0.48577(13) 0.29513(16) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.682721 0.510807 0.275046 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3344(3) 0.18367(12) 0.32181(14) 0.0144(4) Uani 1 1 d . . . . .
C18 C 0.0648(3) 0.16427(13) 0.33817(15) 0.0175(5) Uani 1 1 d . . . . .
H18 H 0.043064 0.211795 0.314728 0.021 Uiso 1 1 calc R U . . .
C21 C 0.0256(3) 0.57203(14) 0.42977(17) 0.0228(5) Uani 1 1 d . . . . .
H21 H -0.078479 0.564928 0.416044 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2778(3) 0.53793(12) 0.41167(14) 0.0149(4) Uani 1 1 d . . . . .
C24 C 0.3296(3) 0.59423(13) 0.46828(16) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.433526 0.602799 0.480632 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1259(3) 0.02557(14) 0.40696(16) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.146853 -0.021903 0.430761 0.027 Uiso 1 1 calc R U . . .
C1 C 0.5495(3) 0.19307(13) 0.24654(17) 0.0203(5) Uani 1 1 d . . . . .
H1 H 0.619742 0.168426 0.216549 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2306(3) 0.63761(14) 0.50651(17) 0.0247(6) Uani 1 1 d . . . . .
H23 H 0.267029 0.674596 0.546382 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5023(3) 0.52719(13) 0.33679(15) 0.0184(5) Uani 1 1 d . . . . .
H9 H 0.515131 0.578928 0.342276 0.022 Uiso 1 1 calc R U . . .
C28 C 1.1496(3) 0.35346(17) 0.16166(18) 0.0287(6) Uani 1 1 d . . . . .
H28A H 1.168897 0.327445 0.217238 0.034 Uiso 1 1 calc R U . . .
H28B H 1.165620 0.406832 0.171533 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0780(3) 0.62717(14) 0.48668(18) 0.0267(6) Uani 1 1 d . . . . .
H22 H 0.010200 0.657619 0.511947 0.032 Uiso 1 1 calc R U . . .
C17 C -0.0495(3) 0.12056(14) 0.36155(16) 0.0210(5) Uani 1 1 d . . . . .
H17 H -0.149068 0.138052 0.353203 0.025 Uiso 1 1 calc R U . . .
C27 C 1.2495(3) 0.32454(15) 0.09904(18) 0.0254(6) Uani 1 1 d . . . . .
H27A H 1.267852 0.271124 0.106898 0.030 Uiso 1 1 calc R U . . .
H27B H 1.345925 0.350851 0.104897 0.030 Uiso 1 1 calc R U . . .
C25 C 1.0034(3) 0.3236(2) 0.03092(18) 0.0383(8) Uani 1 1 d . . . . .
H25A H 0.930287 0.354648 -0.004861 0.046 Uiso 1 1 calc R U . . .
H25B H 0.979392 0.271278 0.018475 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0188(3) 0.05163(14) 0.39694(16) 0.0224(5) Uani 1 1 d . . . . .
H16 H -0.096651 0.022368 0.414271 0.027 Uiso 1 1 calc R U . . .
C26 C 1.1582(3) 0.34076(16) 0.01285(17) 0.0263(6) Uani 1 1 d . . . . .
H26A H 1.167762 0.392908 -0.003832 0.032 Uiso 1 1 calc R U . . .
H26B H 1.188215 0.308706 -0.032920 0.032 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 Cl1 2.7023(6) . ?
U1 Cl2 2.7056(6) . ?
U1 O3 2.4736(16) . ?
U1 O2 1.7628(17) . ?
U1 O1 1.7658(17) . ?
U1 N1 2.6388(19) . ?
U1 N2 2.6269(19) . ?
O3 C28 1.449(3) . ?
O3 C25 1.454(3) . ?
N1 C12 1.372(3) . ?
N1 C1 1.336(3) . ?
N2 C11 1.372(3) . ?
N2 C10 1.335(3) . ?
C11 C12 1.443(3) . ?
C11 C7 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.432(3) . ?
C6 C5 1.351(3) . ?
C13 C14 1.403(3) . ?
C13 C3 1.486(3) . ?
C13 C18 1.395(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(3) . ?
C2 C1 1.394(3) . ?
C8 C7 1.429(3) . ?
C8 C19 1.485(3) . ?
C8 C9 1.376(3) . ?
C12 C4 1.413(3) . ?
C4 C5 1.438(3) . ?
C4 C3 1.425(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C20 C19 1.402(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C19 C24 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C1 H1 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.392(4) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.512(4) . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.527(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.498(4) . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
Cl1 U1 Cl2 140.387(18) . . ?
O3 U1 Cl1 70.34(4) . . ?
O3 U1 Cl2 70.52(4) . . ?
O3 U1 N1 147.33(6) . . ?
O3 U1 N2 149.80(6) . . ?
O2 U1 Cl1 88.61(6) . . ?
O2 U1 Cl2 89.27(6) . . ?
O2 U1 O3 95.48(7) . . ?
O2 U1 O1 177.41(8) . . ?
O2 U1 N1 90.88(7) . . ?
O2 U1 N2 88.69(7) . . ?
O1 U1 Cl1 92.69(6) . . ?
O1 U1 Cl2 91.16(6) . . ?
O1 U1 O3 87.07(7) . . ?
O1 U1 N1 87.20(7) . . ?
O1 U1 N2 88.87(7) . . ?
N1 U1 Cl1 77.85(4) . . ?
N1 U1 Cl2 141.74(4) . . ?
N2 U1 Cl1 139.79(4) . . ?
N2 U1 Cl2 79.67(4) . . ?
N2 U1 N1 62.08(6) . . ?
C28 O3 U1 125.91(14) . . ?
C28 O3 C25 109.19(19) . . ?
C25 O3 U1 124.90(15) . . ?
C12 N1 U1 121.18(14) . . ?
C1 N1 U1 122.05(15) . . ?
C1 N1 C12 116.8(2) . . ?
C11 N2 U1 121.42(14) . . ?
C10 N2 U1 122.03(15) . . ?
C10 N2 C11 116.5(2) . . ?
N2 C11 C12 117.8(2) . . ?
N2 C11 C7 122.7(2) . . ?
C7 C11 C12 119.5(2) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(2) . . ?
C14 C13 C3 119.8(2) . . ?
C18 C13 C14 118.8(2) . . ?
C18 C13 C3 121.3(2) . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.7(2) . . ?
C1 C2 H2 119.7 . . ?
C7 C8 C19 122.7(2) . . ?
C9 C8 C7 117.0(2) . . ?
C9 C8 C19 120.3(2) . . ?
N1 C12 C11 117.5(2) . . ?
N1 C12 C4 122.7(2) . . ?
C4 C12 C11 119.9(2) . . ?
C11 C7 C6 118.8(2) . . ?
C11 C7 C8 118.8(2) . . ?
C8 C7 C6 122.4(2) . . ?
C12 C4 C5 118.6(2) . . ?
C12 C4 C3 118.8(2) . . ?
C3 C4 C5 122.5(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C10 H10 117.9 . . ?
N2 C10 C9 124.3(2) . . ?
C9 C10 H10 117.9 . . ?
C2 C3 C13 119.8(2) . . ?
C2 C3 C4 116.9(2) . . ?
C4 C3 C13 123.3(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C19 C8 121.5(2) . . ?
C24 C19 C8 119.4(2) . . ?
C24 C19 C20 119.0(2) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O3 C28 H28A 110.8 . . ?
O3 C28 H28B 110.8 . . ?
O3 C28 C27 104.9(2) . . ?
H28A C28 H28B 108.8 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C28 C27 C26 102.0(2) . . ?
H27A C27 H27B 109.2 . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
O3 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
O3 C25 C26 106.3(2) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C25 C26 C27 102.0(2) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C28 C27 164.47(15) . . . . ?
U1 O3 C25 C26 170.43(16) . . . . ?
U1 N1 C12 C11 0.5(3) . . . . ?
U1 N1 C12 C4 -179.50(16) . . . . ?
U1 N1 C1 C2 -177.56(19) . . . . ?
U1 N2 C11 C12 2.3(3) . . . . ?
U1 N2 C11 C7 -178.97(16) . . . . ?
U1 N2 C10 C9 175.57(18) . . . . ?
O3 C28 C27 C26 34.0(3) . . . . ?
O3 C25 C26 C27 30.0(3) . . . . ?
N1 C12 C4 C5 173.6(2) . . . . ?
N1 C12 C4 C3 -4.6(3) . . . . ?
N2 C11 C12 N1 -1.8(3) . . . . ?
N2 C11 C12 C4 178.2(2) . . . . ?
N2 C11 C7 C6 -171.8(2) . . . . ?
N2 C11 C7 C8 4.3(3) . . . . ?
N2 C10 C9 C8 2.3(4) . . . . ?
C11 N2 C10 C9 -3.5(3) . . . . ?
C11 C12 C4 C5 -6.4(3) . . . . ?
C11 C12 C4 C3 175.4(2) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C8 C19 C24 C23 178.5(2) . . . . ?
C12 N1 C1 C2 2.5(4) . . . . ?
C12 C11 C7 C6 6.8(3) . . . . ?
C12 C11 C7 C8 -177.0(2) . . . . ?
C12 C4 C5 C6 7.2(3) . . . . ?
C12 C4 C3 C13 -173.8(2) . . . . ?
C12 C4 C3 C2 5.7(3) . . . . ?
C7 C11 C12 N1 179.4(2) . . . . ?
C7 C11 C12 C4 -0.6(3) . . . . ?
C7 C6 C5 C4 -0.8(3) . . . . ?
C7 C8 C19 C20 -46.9(3) . . . . ?
C7 C8 C19 C24 136.1(2) . . . . ?
C7 C8 C9 C10 2.3(3) . . . . ?
C14 C13 C3 C2 42.7(3) . . . . ?
C14 C13 C3 C4 -137.7(2) . . . . ?
C14 C13 C18 C17 0.8(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C5 C6 C7 C11 -6.3(3) . . . . ?
C5 C6 C7 C8 177.7(2) . . . . ?
C5 C4 C3 C13 8.0(3) . . . . ?
C5 C4 C3 C2 -172.4(2) . . . . ?
C10 N2 C11 C12 -178.6(2) . . . . ?
C10 N2 C11 C7 0.1(3) . . . . ?
C3 C13 C14 C15 -179.2(2) . . . . ?
C3 C13 C18 C17 178.0(2) . . . . ?
C3 C2 C1 N1 -1.1(4) . . . . ?
C3 C4 C5 C6 -174.6(2) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C18 C13 C3 C2 -134.4(2) . . . . ?
C18 C13 C3 C4 45.1(3) . . . . ?
C18 C17 C16 C15 -1.7(4) . . . . ?
C21 C20 C19 C8 -176.9(2) . . . . ?
C21 C20 C19 C24 0.1(3) . . . . ?
C19 C8 C7 C11 175.0(2) . . . . ?
C19 C8 C7 C6 -9.0(3) . . . . ?
C19 C8 C9 C10 -178.1(2) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C19 C24 C23 C22 -2.2(4) . . . . ?
C24 C23 C22 C21 1.4(4) . . . . ?
C1 N1 C12 C11 -179.5(2) . . . . ?
C1 N1 C12 C4 0.5(3) . . . . ?
C1 C2 C3 C13 176.5(2) . . . . ?
C1 C2 C3 C4 -3.1(3) . . . . ?
C9 C8 C7 C11 -5.3(3) . . . . ?
C9 C8 C7 C6 170.7(2) . . . . ?
C9 C8 C19 C20 133.4(2) . . . . ?
C9 C8 C19 C24 -43.6(3) . . . . ?
C28 O3 C25 C26 -9.1(3) . . . . ?
C28 C27 C26 C25 -38.8(3) . . . . ?
C25 O3 C28 C27 -16.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a goniometer loop with fomblin'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.764
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_pla21026refinalised
_database_code_depnum_ccdc_archive 'CCDC 2239854'
loop_
_audit_author_name
_audit_author_address
'Polly Arnold'
;University of California, Berkeley, and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Cl4 N4 O4 U2, 2(C6 H5 Cl)'
_chemical_formula_sum            'C60 H42 Cl6 N4 O4 U2'
_chemical_formula_weight         1571.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'U O2 Cl2 C20 H20 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   14.4589(2)
_cell_length_b                   26.3459(4)
_cell_length_c                   14.4152(2)
_cell_angle_alpha                90
_cell_angle_beta                 89.3990(10)
_cell_angle_gamma                90
_cell_volume                     5490.92(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51984
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      31.0260
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    6.235
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-20 5 1 0.0209
20 -5 -1 0.0209
1 37 0 0.0460
2 -4 20 0.1813
-2 4 -20 0.1813
-12 -30 1 0.0332
9 -33 -3 0.0401
4 33 -9 0.0895
15 26 -1 0.0307
-14 -27 -1 0.0340
17 14 -7 0.0570
19 12 -1 0.0194
17 -20 1 0.0231
20 -4 -5 0.0347
-13 27 -4 0.0594

_exptl_crystal_recrystallization_method 
'Crystallized by vapor diffusion of hexanes to a chlorobenzene solution'
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-20.1452 5.0848 1.0009 0.8526 -0.5225 -0.0088
20.1452 -5.0848 -1.0009 -0.8526 0.5225 0.0088
0.8974 37.1091 0.2859 0.5257 0.6855 -0.5038
2.0152 -4.2005 20.1192 -0.3555 -0.4626 -0.8121
-2.0152 4.2005 -20.1192 0.3555 0.4626 0.8121
-11.5767 -30.4906 1.1516 -0.0237 -0.9122 0.4090
9.0947 -32.5999 -3.4360 -0.8137 -0.2413 0.5289
4.0827 32.6007 -8.8199 0.4294 0.9002 -0.0725
14.6034 25.8625 -0.7677 -0.1687 0.9096 -0.3797
-14.2591 -26.5158 -0.8437 0.1624 -0.8754 0.4552
17.3300 14.4158 -7.0431 -0.3825 0.9236 0.0243
19.2246 12.0671 -1.1601 -0.5544 0.8066 -0.2050
17.1125 -20.1377 0.5515 -0.9794 0.1291 0.1554
19.6488 -4.3399 -4.6139 -0.7836 0.6015 0.1554
-13.3217 27.3538 -3.6586 0.9740 0.1806 -0.1366

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            115436
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  30.00   0.50    4.57    --    4.95 -83.00 -10.00  144
  2  ω    -31.00  21.00   0.50    4.57    --   -5.34  83.00 110.00  104
  3  ω    -42.00  20.00   0.50    4.57    --   -5.34 -83.00 -10.00  124
  4  ω     -7.00  38.00   0.50    4.57    --    4.95 -99.00 -60.00   90
  5  ω    -59.00  20.00   0.50    4.57    --    4.95 -57.00 120.00  158
  6  ω    -10.00  59.00   0.50    4.57    --    4.95  57.00-180.00  138
  7  ω    -68.00  17.00   0.50    4.57    --    4.95 -37.00-150.00  170
  8  ω     -7.00  38.00   0.50    4.57    --    4.95 -99.00  60.00   90
  9  ω    -18.00  68.00   0.50    4.57    --   -5.34  35.00 154.72  172
 10  ω    -18.00  68.00   0.50    4.57    --   -5.34  37.00  30.00  172
 11  ω     -7.00  28.00   0.50    4.57    --   -5.34 -99.00-180.00   70
 12  ω    -18.00  70.00   0.50    4.57    --   -5.34  19.00 -60.00  176
 13  ω    -18.00  70.00   0.50    4.57    --   -5.34  30.00 105.80  176
 14  ω     -7.00  28.00   0.50    4.57    --   -5.34 -99.00-150.00   70
 15  ω     -7.00  28.00   0.50    4.57    --   -5.34 -99.00  30.00   70
 16  ω    -18.00  68.00   0.50    4.57    --   -5.34  37.00-120.00  172
 17  ω    -18.00  70.00   0.50    4.57    --   -5.34  27.00 -38.33  176
 18  ω    -58.00  10.00   0.50    4.57    --   -5.34 -57.00 -60.00  136
 19  ω    -18.00  69.00   0.50    4.57    --   -5.34  34.00  10.10  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390143000
_diffrn_orient_matrix_UB_12      0.0151910000
_diffrn_orient_matrix_UB_13      -0.0105924000
_diffrn_orient_matrix_UB_21      0.0293607000
_diffrn_orient_matrix_UB_22      0.0179326000
_diffrn_orient_matrix_UB_23      -0.0221908000
_diffrn_orient_matrix_UB_31      -0.0049946000
_diffrn_orient_matrix_UB_32      -0.0131266000
_diffrn_orient_matrix_UB_33      -0.0426068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5250
_reflns_number_total             6560
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+37.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          
'DFIX, RIGU, DANG, FLAT, SADI and SIMU constraints were applied to model the chlorobenzene solvent. A tighter SIMU restraint was required for the model to make chemical sense.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl3-C25
 1.74 with sigma of 0.02
 C25-C26 = C25-C30 = C29-C30
 1.39 with sigma of 0.02
 C26-C27 = C28-C29
 1.4 with sigma of 0.02
 C27-C28
 1.36 with sigma of 0.02
 C27-C29
 2.39 with sigma of 0.04
 C25-C27 = C26-C28
 2.4 with sigma of 0.04
 Cl3-C30
 2.71 with sigma of 0.04
 C25-C29
 2.38 with sigma of 0.04
 C28-C30
 2.43 with sigma of 0.04
 Cl3-C26
 2.7 with sigma of 0.04
 C25-C26 \\sim C26-C27 \\sim C27-C28 \\sim C28-C29 \\sim C29-C30 \\sim C30-C25
 with sigma of 0.02
 C25-C27 \\sim C27-C29 \\sim C26-C30 \\sim C26-C28 \\sim C28-C30 \\sim C25-C29
 with sigma of 0.02
 Cl3-C26 \\sim Cl3-C30
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 Cl3-C25 \\sim Cl3A-C25A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 Cl3-C26 \\sim Cl3A-C26A
 with sigma of 0.04
 Cl3-C30 \\sim Cl3A-C30A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
3. Restrained planarity
 Cl3, C25, C26, C27, C28, C29, C30
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cl3 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim Cl3A
\\sim C25A \\sim C30A \\sim C29A \\sim C28A \\sim C27A \\sim C26A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 Cl3, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cl3A)=Sof(C25A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=
 Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(Cl3)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C6(H6), C2(H2), C14(H14), C1(H1), C20(H20), C9(H9),
 C21(H21), C15(H15), C16(H16), C18(H18), C24(H24), C17(H17), C23(H23), C22(H22),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C30A(H30A), C29A(H29A),
 C28A(H28A), C27A(H27A), C26A(H26A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.94132(2) 0.60813(2) 0.39365(2) 0.02557(5) Uani 1 1 d . . . . .
Cl2 Cl 0.89469(7) 0.61831(5) 0.20880(7) 0.0440(3) Uani 1 1 d . . . . .
Cl1 Cl 1.07231(7) 0.60508(7) 0.52010(8) 0.0658(5) Uani 1 1 d . . . . .
O2 O 0.94493(19) 0.54286(12) 0.3697(2) 0.0374(7) Uani 1 1 d . . . . .
N2 N 0.7623(2) 0.62381(12) 0.3985(2) 0.0224(6) Uani 1 1 d . . . . .
O1 O 0.9355(2) 0.67335(13) 0.4141(2) 0.0420(8) Uani 1 1 d . . . . .
N1 N 0.8508(2) 0.57466(13) 0.5346(2) 0.0278(7) Uani 1 1 d . . . . .
C12 C 0.7601(2) 0.58647(14) 0.5501(2) 0.0216(7) Uani 1 1 d . . . . .
C11 C 0.7135(2) 0.61419(13) 0.4779(2) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.7113(2) 0.57240(14) 0.6312(2) 0.0220(7) Uani 1 1 d . . . . .
C3 C 0.7579(3) 0.54100(15) 0.6964(3) 0.0261(8) Uani 1 1 d . . . . .
C5 C 0.6187(2) 0.59091(15) 0.6446(3) 0.0235(7) Uani 1 1 d . . . . .
H5 H 0.587265 0.584282 0.701468 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7187(3) 0.64962(16) 0.3324(3) 0.0276(8) Uani 1 1 d . . . . .
H10 H 0.752402 0.658048 0.277575 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6202(2) 0.62852(14) 0.4911(2) 0.0204(7) Uani 1 1 d . . . . .
C6 C 0.5754(2) 0.61753(14) 0.5778(3) 0.0239(8) Uani 1 1 d . . . . .
H6 H 0.514084 0.629197 0.588539 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5749(2) 0.65415(14) 0.4172(3) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.8472(3) 0.52685(18) 0.6765(3) 0.0368(10) Uani 1 1 d . . . . .
H2 H 0.879136 0.504926 0.717531 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7535(3) 0.53513(17) 0.8680(3) 0.0332(9) Uani 1 1 d . . . . .
H14 H 0.812344 0.551107 0.868900 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8915(3) 0.54456(18) 0.5960(3) 0.0368(10) Uani 1 1 d . . . . .
H1 H 0.953720 0.534592 0.584656 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7113(3) 0.52442(16) 0.7840(3) 0.0290(8) Uani 1 1 d . . . . .
C20 C 0.4065(3) 0.63217(17) 0.4326(3) 0.0326(9) Uani 1 1 d . . . . .
H20 H 0.423122 0.597608 0.441094 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6263(3) 0.66495(15) 0.3391(3) 0.0277(8) Uani 1 1 d . . . . .
H9 H 0.598973 0.682947 0.289264 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4750(3) 0.66896(15) 0.4220(3) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.3135(3) 0.64619(19) 0.4306(3) 0.0388(10) Uani 1 1 d . . . . .
H21 H 0.266633 0.621088 0.436361 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7084(3) 0.52217(18) 0.9513(3) 0.0401(11) Uani 1 1 d . . . . .
H15 H 0.736580 0.529789 1.008889 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6242(3) 0.49859(19) 0.9500(3) 0.0432(12) Uani 1 1 d . . . . .
H16 H 0.592938 0.490941 1.006574 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6273(3) 0.49877(19) 0.7840(3) 0.0397(11) Uani 1 1 d . . . . .
H18 H 0.599173 0.489998 0.726964 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4500(3) 0.71902(17) 0.4125(3) 0.0363(10) Uani 1 1 d . . . . .
H24 H 0.496148 0.744477 0.405770 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5848(3) 0.4860(2) 0.8671(4) 0.0477(13) Uani 1 1 d . . . . .
H17 H 0.527567 0.468326 0.866767 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3570(3) 0.7322(2) 0.4128(3) 0.0471(12) Uani 1 1 d . . . . .
H23 H 0.339862 0.766897 0.407651 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2900(3) 0.6960(2) 0.4203(3) 0.0437(12) Uani 1 1 d . . . . .
H22 H 0.226626 0.705492 0.418325 0.052 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6130(2) 0.70529(15) 0.8155(3) 0.0676(10) Uani 0.633(4) 1 d D U P A 1
C25 C 0.7160(5) 0.6932(2) 0.7563(5) 0.0465(16) Uani 0.633(4) 1 d D U P A 1
C26 C 0.7805(5) 0.6624(3) 0.7951(5) 0.0483(19) Uani 0.633(4) 1 d D U P A 1
H26 H 0.768444 0.646837 0.853424 0.058 Uiso 0.633(4) 1 calc R U P A 1
C27 C 0.8644(5) 0.6536(3) 0.7492(5) 0.0521(19) Uani 0.633(4) 1 d D U P A 1
H27 H 0.909886 0.632112 0.775696 0.063 Uiso 0.633(4) 1 calc R U P A 1
C28 C 0.8798(4) 0.6762(3) 0.6663(4) 0.0405(16) Uani 0.633(4) 1 d D U P A 1
H28 H 0.937889 0.671766 0.635974 0.049 Uiso 0.633(4) 1 calc R U P A 1
C29 C 0.8148(5) 0.7047(3) 0.6261(5) 0.0510(18) Uani 0.633(4) 1 d D U P A 1
H29 H 0.825924 0.717855 0.565625 0.061 Uiso 0.633(4) 1 calc R U P A 1
C30 C 0.7308(10) 0.7155(8) 0.6711(10) 0.047(2) Uani 0.633(4) 1 d D U P A 1
H30 H 0.686172 0.737333 0.644182 0.056 Uiso 0.633(4) 1 calc R U P A 1
Cl3A Cl 0.8054(4) 0.7188(2) 0.5699(4) 0.0786(18) Uani 0.367(4) 1 d D U P A 2
C25A C 0.7403(19) 0.7097(16) 0.6692(18) 0.048(4) Uani 0.367(4) 1 d D U P A 2
C30A C 0.6609(8) 0.7353(5) 0.6838(8) 0.044(3) Uani 0.367(4) 1 d D U P A 2
H30A H 0.638204 0.757208 0.636944 0.053 Uiso 0.367(4) 1 calc R U P A 2
C29A C 0.6126(10) 0.7300(6) 0.7653(10) 0.054(3) Uani 0.367(4) 1 d D U P A 2
H29A H 0.558780 0.749601 0.778095 0.065 Uiso 0.367(4) 1 calc R U P A 2
C28A C 0.6471(11) 0.6933(7) 0.8315(12) 0.065(5) Uani 0.367(4) 1 d D U P A 2
H28A H 0.611141 0.684869 0.884922 0.078 Uiso 0.367(4) 1 calc R U P A 2
C27A C 0.7285(10) 0.6714(5) 0.8176(8) 0.048(3) Uani 0.367(4) 1 d D U P A 2
H27A H 0.752886 0.649693 0.863873 0.057 Uiso 0.367(4) 1 calc R U P A 2
C26A C 0.7788(10) 0.6799(5) 0.7364(8) 0.047(3) Uani 0.367(4) 1 d D U P A 2
H26A H 0.838413 0.665301 0.727690 0.056 Uiso 0.367(4) 1 calc R U P A 2


_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 Cl2 2.7686(10) . ?
U1 Cl2 2.7931(10) 2_755 ?
U1 Cl1 2.6436(10) . ?
U1 O2 1.755(3) . ?
U1 N2 2.622(3) . ?
U1 O1 1.745(3) . ?
U1 N1 2.562(3) . ?
N2 C11 1.362(4) . ?
N2 C10 1.335(5) . ?
N1 C12 1.364(5) . ?
N1 C1 1.330(5) . ?
C12 C11 1.444(5) . ?
C12 C4 1.409(5) . ?
C11 C7 1.412(5) . ?
C4 C3 1.426(5) . ?
C4 C5 1.436(5) . ?
C3 C2 1.372(5) . ?
C3 C13 1.490(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.350(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.398(5) . ?
C7 C6 1.431(5) . ?
C7 C8 1.425(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.373(5) . ?
C8 C19 1.496(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.399(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(6) . ?
C14 C15 1.402(6) . ?
C1 H1 0.9500 . ?
C13 C18 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(6) . ?
C20 C21 1.396(6) . ?
C9 H9 0.9500 . ?
C19 C24 1.375(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(6) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.363(7) . ?
C22 H22 0.9500 . ?
Cl3 C25 1.738(7) . ?
C25 C26 1.361(8) . ?
C25 C30 1.377(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.340(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(9) . ?
C30 H30 0.9500 . ?
Cl3A C25A 1.721(14) . ?
C25A C30A 1.346(13) . ?
C25A C26A 1.370(12) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.369(12) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.451(13) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.323(13) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.390(12) . ?
C26A H26A 0.9500 . ?

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
Cl2 U1 Cl2 72.29(3) . 2_755 ?
Cl1 U1 Cl2 148.22(3) . . ?
Cl1 U1 Cl2 75.95(3) . 2_755 ?
O2 U1 Cl2 88.10(10) . 2_755 ?
O2 U1 Cl2 85.00(11) . . ?
O2 U1 Cl1 94.92(11) . . ?
O2 U1 N2 100.78(11) . . ?
O2 U1 N1 80.36(13) . . ?
N2 U1 Cl2 76.12(7) . . ?
N2 U1 Cl2 146.25(7) . 2_755 ?
N2 U1 Cl1 134.48(7) . . ?
O1 U1 Cl2 91.92(10) . 2_755 ?
O1 U1 Cl2 93.16(11) . . ?
O1 U1 Cl1 86.97(11) . . ?
O1 U1 O2 178.06(15) . . ?
O1 U1 N2 78.15(12) . . ?
O1 U1 N1 100.48(13) . . ?
N1 U1 Cl2 132.00(7) . . ?
N1 U1 Cl2 151.19(7) . 2_755 ?
N1 U1 Cl1 78.84(7) . . ?
N1 U1 N2 62.41(10) . . ?
U1 Cl2 U1 106.60(3) . 2_755 ?
C11 N2 U1 119.7(2) . . ?
C10 N2 U1 122.3(2) . . ?
C10 N2 C11 116.8(3) . . ?
C12 N1 U1 122.2(2) . . ?
C1 N1 U1 120.5(2) . . ?
C1 N1 C12 117.3(3) . . ?
N1 C12 C11 116.9(3) . . ?
N1 C12 C4 123.2(3) . . ?
C4 C12 C11 119.9(3) . . ?
N2 C11 C12 117.3(3) . . ?
N2 C11 C7 123.3(3) . . ?
C7 C11 C12 119.4(3) . . ?
C12 C4 C3 117.7(3) . . ?
C12 C4 C5 118.6(3) . . ?
C3 C4 C5 123.7(3) . . ?
C4 C3 C13 121.1(3) . . ?
C2 C3 C4 118.0(3) . . ?
C2 C3 C13 120.9(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(3) . . ?
C9 C10 H10 118.1 . . ?
C11 C7 C6 119.1(3) . . ?
C11 C7 C8 118.1(3) . . ?
C8 C7 C6 122.8(3) . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C8 C19 122.6(3) . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 C19 119.8(3) . . ?
C3 C2 H2 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C1 C2 H2 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C14 C13 C3 118.7(4) . . ?
C18 C13 C3 122.0(4) . . ?
C18 C13 C14 119.3(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C20 C19 C8 120.6(4) . . ?
C24 C19 C8 120.0(4) . . ?
C24 C19 C20 119.4(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C26 C25 Cl3 119.7(5) . . ?
C26 C25 C30 121.4(6) . . ?
C30 C25 Cl3 118.9(6) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.7(6) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(7) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 116.9(7) . . ?
C25 C30 H30 121.6 . . ?
C29 C30 H30 121.6 . . ?
C30A C25A Cl3A 121.2(11) . . ?
C30A C25A C26A 121.9(13) . . ?
C26A C25A Cl3A 116.4(11) . . ?
C25A C30A H30A 119.6 . . ?
C25A C30A C29A 120.7(12) . . ?
C29A C30A H30A 119.6 . . ?
C30A C29A H29A 121.4 . . ?
C30A C29A C28A 117.2(12) . . ?
C28A C29A H29A 121.4 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.1(13) . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 119.5 . . ?
C28A C27A C26A 121.0(13) . . ?
C26A C27A H27A 119.5 . . ?
C25A C26A C27A 118.3(13) . . ?
C25A C26A H26A 120.9 . . ?
C27A C26A H26A 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N2 C11 C12 -11.7(4) . . . . ?
U1 N2 C11 C7 170.3(3) . . . . ?
U1 N2 C10 C9 -170.4(3) . . . . ?
U1 N1 C12 C11 6.8(5) . . . . ?
U1 N1 C12 C4 -174.0(3) . . . . ?
U1 N1 C1 C2 177.1(4) . . . . ?
N2 C11 C7 C6 -178.8(3) . . . . ?
N2 C11 C7 C8 0.3(5) . . . . ?
N2 C10 C9 C8 0.7(6) . . . . ?
N1 C12 C11 N2 3.5(5) . . . . ?
N1 C12 C11 C7 -178.5(3) . . . . ?
N1 C12 C4 C3 -5.0(6) . . . . ?
N1 C12 C4 C5 174.1(4) . . . . ?
C12 N1 C1 C2 -3.1(7) . . . . ?
C12 C11 C7 C6 3.2(5) . . . . ?
C12 C11 C7 C8 -177.7(3) . . . . ?
C12 C4 C3 C2 0.6(6) . . . . ?
C12 C4 C3 C13 180.0(4) . . . . ?
C12 C4 C5 C6 5.8(6) . . . . ?
C11 N2 C10 C9 -2.8(6) . . . . ?
C11 C12 C4 C3 174.2(3) . . . . ?
C11 C12 C4 C5 -6.7(5) . . . . ?
C11 C7 C6 C5 -4.4(6) . . . . ?
C11 C7 C8 C9 -2.4(5) . . . . ?
C11 C7 C8 C19 177.1(3) . . . . ?
C4 C12 C11 N2 -175.8(3) . . . . ?
C4 C12 C11 C7 2.3(5) . . . . ?
C4 C3 C2 C1 2.3(7) . . . . ?
C4 C3 C13 C14 -124.2(4) . . . . ?
C4 C3 C13 C18 55.7(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C3 C4 C5 C6 -175.2(4) . . . . ?
C3 C2 C1 N1 -1.1(8) . . . . ?
C3 C13 C18 C17 -177.3(4) . . . . ?
C5 C4 C3 C2 -178.5(4) . . . . ?
C5 C4 C3 C13 1.0(6) . . . . ?
C10 N2 C11 C12 -179.8(3) . . . . ?
C10 N2 C11 C7 2.3(5) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C7 C8 C19 C20 -60.8(5) . . . . ?
C7 C8 C19 C24 121.6(4) . . . . ?
C6 C7 C8 C9 176.7(4) . . . . ?
C6 C7 C8 C19 -3.8(6) . . . . ?
C8 C7 C6 C5 176.6(4) . . . . ?
C8 C19 C24 C23 177.1(4) . . . . ?
C2 C3 C13 C14 55.2(6) . . . . ?
C2 C3 C13 C18 -124.9(5) . . . . ?
C14 C13 C18 C17 2.6(7) . . . . ?
C14 C15 C16 C17 2.2(7) . . . . ?
C1 N1 C12 C11 -173.0(4) . . . . ?
C1 N1 C12 C4 6.2(6) . . . . ?
C13 C3 C2 C1 -177.1(4) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C13 C18 C17 C16 0.3(7) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C9 C8 C19 C20 118.7(4) . . . . ?
C9 C8 C19 C24 -58.8(5) . . . . ?
C19 C8 C9 C10 -177.6(4) . . . . ?
C19 C20 C21 C22 -1.4(7) . . . . ?
C19 C24 C23 C22 -1.5(7) . . . . ?
C21 C20 C19 C8 -175.6(4) . . . . ?
C21 C20 C19 C24 1.9(6) . . . . ?
C15 C14 C13 C3 176.7(4) . . . . ?
C15 C14 C13 C18 -3.2(6) . . . . ?
C15 C16 C17 C18 -2.8(7) . . . . ?
C24 C23 C22 C21 2.0(7) . . . . ?
Cl3 C25 C26 C27 -178.2(6) . . . . ?
Cl3 C25 C30 C29 179.9(13) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C26 C25 C30 C29 1(3) . . . . ?
C26 C27 C28 C29 -3.1(11) . . . . ?
C27 C28 C29 C30 5.0(17) . . . . ?
C28 C29 C30 C25 -4(3) . . . . ?
C30 C25 C26 C27 1.1(16) . . . . ?
Cl3A C25A C30A C29A -176(2) . . . . ?
Cl3A C25A C26A C27A -180(2) . . . . ?
C25A C30A C29A C28A -4(3) . . . . ?
C30A C25A C26A C27A 8(5) . . . . ?
C30A C29A C28A C27A 9(2) . . . . ?
C29A C28A C27A C26A -5(2) . . . . ?
C28A C27A C26A C25A -3(3) . . . . ?
C26A C25A C30A C29A -4(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a goniometer loop with fomblin'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.539
_exptl_crystal_preparation       Luminescent
