# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tetrai41a
_database_code_depnum_ccdc_archive 'CCDC 1916502'
loop_
_audit_author_name
_audit_author_address
'Sylvain Duval'
;University of Lille
France
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.125(C144 H64 O96 U8), 0.125(C8 N4)'
_chemical_formula_sum            'C19 H8 N0.50 O12 U'
_chemical_formula_weight         673.29
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.7099(16)
_cell_length_b                   11.7099(16)
_cell_length_c                   27.227(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3733.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8387
_cell_measurement_temperature    299.92
_cell_measurement_theta_max      26.146
_cell_measurement_theta_min      2.837
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    8.769
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction. wR2(int) was 0.1266 before and  0.0849 after correction. The Ratio of minimum to maximum transmission is 0.8675. TheΙ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40345
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      299.92
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1660
_reflns_number_total             2335
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+10.1412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: C10(0.25) C11(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 0.7500 0.04122(2) 0.01871(6) Uani 1 2 d S T P . .
O1 O 0.6688(2) 0.6961(2) -0.00603(10) 0.0303(7) Uani 1 1 d . . . . .
O5 O 0.7263(4) 0.5638(3) -0.05728(11) 0.0544(10) Uani 1 1 d . . . . .
H5 H 0.7304 0.5272 -0.0317 0.082 Uiso 1 1 calc GR . . . .
C2 C 0.6700(3) 0.7373(3) -0.09221(14) 0.0254(9) Uani 1 1 d . . . . .
C1 C 0.6898(4) 0.6638(3) -0.04807(15) 0.0285(9) Uani 1 1 d . . . . .
C3 C 0.6762(4) 0.6897(4) -0.13875(15) 0.0350(11) Uani 1 1 d . . . . .
H3 H 0.6984 0.6139 -0.1426 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6494(4) 0.7547(4) -0.17950(16) 0.0389(11) Uani 1 1 d . . . . .
H4 H 0.6530 0.7226 -0.2107 0.047 Uiso 1 1 calc R . . . .
N1 N 1.0000 0.7500 -0.1250 0.209(10) Uiso 1 4 d S T P . .
C9 C 0.6174(4) 0.8670(4) -0.17388(14) 0.0306(10) Uani 1 1 d . . . . .
H9 H 0.5979 0.9095 -0.2015 0.037 Uiso 1 1 calc R . . . .
C8 C 0.6134(3) 0.9183(3) -0.12793(14) 0.0215(7) Uani 1 1 d . . . . .
C7 C 0.6418(3) 0.8536(3) -0.08672(13) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.6438(4) 0.9060(3) -0.03591(14) 0.0258(9) Uani 1 1 d . . . . .
O4 O 0.5543(3) 0.8935(2) -0.01044(10) 0.0316(7) Uani 1 1 d . . . . .
O6 O 0.7329(3) 0.9532(2) -0.02275(10) 0.0333(7) Uani 1 1 d . . . . .
O2 O 0.5658(2) 1.0819(2) -0.08149(9) 0.0288(7) Uani 1 1 d . . . . .
C5 C 0.5765(3) 1.0404(3) -0.12333(14) 0.0200(7) Uani 1 1 d . . . . .
O3 O 0.5586(2) 1.0967(2) -0.16194(10) 0.0314(7) Uani 1 1 d . . . . .
C10 C 1.0000 0.7500 -0.0848(11) 0.107(8) Uiso 0.5 2 d S T P . .
C11 C 1.0000 0.7500 -0.0498(13) 0.151(12) Uiso 0.5 2 d S T P . .


_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 O1 2.442(3) . ?
U1 O1 2.442(3) 6_564 ?
U1 O4 2.282(3) . ?
U1 O4 2.282(3) 6_564 ?
U1 O2 2.381(3) 9_675 ?
U1 O2 2.381(3) 14_545 ?
U1 O3 2.306(3) 3_655 ?
U1 O3 2.306(3) 8_354 ?
O1 C1 1.230(5) . ?
O5 C1 1.272(5) . ?
C2 C1 1.496(5) . ?
C2 C3 1.386(6) . ?
C2 C7 1.409(5) . ?
C3 C4 1.382(6) . ?
C4 C9 1.376(6) . ?
N1 C10 1.09(3) 11_675 ?
N1 C10 1.09(3) . ?
C9 C8 1.389(5) . ?
C8 C7 1.394(5) . ?
C8 C5 1.499(5) . ?
C7 C6 1.513(5) . ?
C6 O4 1.264(5) . ?
C6 O6 1.235(5) . ?
O2 U1 2.381(3) 9_675 ?
O2 C5 1.245(4) . ?
C5 O3 1.259(4) . ?
O3 U1 2.306(3) 7_554 ?
C10 C11 0.95(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 116.41(13) 6_564 . ?
O4 U1 O1 68.90(10) 6_564 6_564 ?
O4 U1 O1 73.17(11) 6_564 . ?
O4 U1 O1 73.17(11) . 6_564 ?
O4 U1 O1 68.90(10) . . ?
O4 U1 O4 103.89(14) 6_564 . ?
O4 U1 O2 76.42(9) 6_564 14_545 ?
O4 U1 O2 143.36(10) 6_564 9_675 ?
O4 U1 O2 76.42(9) . 9_675 ?
O4 U1 O2 143.36(10) . 14_545 ?
O4 U1 O3 84.54(11) . 3_655 ?
O4 U1 O3 140.98(10) 6_564 3_655 ?
O4 U1 O3 84.54(11) 6_564 8_354 ?
O4 U1 O3 140.98(10) . 8_354 ?
O2 U1 O1 135.91(10) 9_675 . ?
O2 U1 O1 135.91(10) 14_545 6_564 ?
O2 U1 O1 76.52(9) 14_545 . ?
O2 U1 O1 76.52(9) 9_675 6_564 ?
O2 U1 O2 125.17(13) 9_675 14_545 ?
O3 U1 O1 147.62(10) 8_354 . ?
O3 U1 O1 74.83(10) 8_354 6_564 ?
O3 U1 O1 147.61(10) 3_655 6_564 ?
O3 U1 O1 74.83(10) 3_655 . ?
O3 U1 O2 74.91(11) 3_655 14_545 ?
O3 U1 O2 75.59(11) 3_655 9_675 ?
O3 U1 O2 75.59(11) 8_354 14_545 ?
O3 U1 O2 74.91(11) 8_354 9_675 ?
O3 U1 O3 112.85(14) 3_655 8_354 ?
C1 O1 U1 137.0(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 C7 119.9(4) . . ?
C7 C2 C1 120.5(3) . . ?
O1 C1 O5 122.2(4) . . ?
O1 C1 C2 122.7(4) . . ?
O5 C1 C2 115.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C9 C4 C3 120.0(4) . . ?
C10 N1 C10 180.0 11_675 . ?
C4 C9 C8 121.5(4) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C5 119.8(4) . . ?
C7 C8 C5 121.3(3) . . ?
C2 C7 C6 119.0(3) . . ?
C8 C7 C2 119.7(3) . . ?
C8 C7 C6 121.3(3) . . ?
O4 C6 C7 116.2(4) . . ?
O6 C6 C7 117.4(4) . . ?
O6 C6 O4 126.4(4) . . ?
C6 O4 U1 130.8(2) . . ?
C5 O2 U1 140.9(2) . 9_675 ?
O2 C5 C8 118.5(3) . . ?
O2 C5 O3 122.9(3) . . ?
O3 C5 C8 118.6(3) . . ?
C5 O3 U1 156.8(3) . 7_554 ?
C11 C10 N1 180.0 . . ?

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 O1 C1 O5 -112.8(5) . . . . ?
U1 O1 C1 C2 64.6(6) . . . . ?
U1 O2 C5 C8 -172.9(3) 9_675 . . . ?
U1 O2 C5 O3 7.7(6) 9_675 . . . ?
C2 C3 C4 C9 0.5(7) . . . . ?
C2 C7 C6 O4 -84.6(5) . . . . ?
C2 C7 C6 O6 93.1(4) . . . . ?
C1 C2 C3 C4 175.0(4) . . . . ?
C1 C2 C7 C8 -174.2(4) . . . . ?
C1 C2 C7 C6 6.2(6) . . . . ?
C3 C2 C1 O1 -168.7(4) . . . . ?
C3 C2 C1 O5 8.9(6) . . . . ?
C3 C2 C7 C8 4.0(6) . . . . ?
C3 C2 C7 C6 -175.7(4) . . . . ?
C3 C4 C9 C8 1.4(7) . . . . ?
C4 C9 C8 C7 -0.5(6) . . . . ?
C4 C9 C8 C5 -179.2(4) . . . . ?
C9 C8 C7 C2 -2.1(6) . . . . ?
C9 C8 C7 C6 177.5(4) . . . . ?
C9 C8 C5 O2 174.9(4) . . . . ?
C9 C8 C5 O3 -5.7(5) . . . . ?
C8 C7 C6 O4 95.8(4) . . . . ?
C8 C7 C6 O6 -86.5(5) . . . . ?
C8 C5 O3 U1 172.1(5) . . . 7_554 ?
C7 C2 C1 O1 9.4(6) . . . . ?
C7 C2 C1 O5 -173.0(4) . . . . ?
C7 C2 C3 C4 -3.1(7) . . . . ?
C7 C8 C5 O2 -3.7(5) . . . . ?
C7 C8 C5 O3 175.7(3) . . . . ?
C7 C6 O4 U1 87.6(4) . . . . ?
O6 C6 O4 U1 -89.9(5) . . . . ?
O2 C5 O3 U1 -8.5(9) . . . 7_554 ?
C5 C8 C7 C2 176.5(3) . . . . ?
C5 C8 C7 C6 -3.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_md200d125
_database_code_depnum_ccdc_archive 'CCDC 1916503'
loop_
_audit_author_name
_audit_author_address
'Sylvain Duval'
;University of Lille
France
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_vrf_THETM01_md200d125           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite several measurements attempts performed at 100K,
we can see on the 0kl precession frame on Figure S3
that no intensities are observed above the 1.25 \%A resolution and
the integration of the data considering this limit only give a relatively 
bad Rint of 12.73%. It would have been useless to integrate further this point.
The examination of the intensities from the precession frames shows that
the crystal appears to be well crystallized. 
;
_vrf_PLAT201_md200d125           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         47 Report
RESPONSE: This alert is due to the quality of the bad data
generating numerous NPD atoms if we refined them anisotropically.
;
_vrf_PLAT234_md200d125           
;
PROBLEM: Large Hirshfeld Difference U4       --Cl2      .       0.35 Ang.
RESPONSE: This problem could not be resolved using a DELU or SIMU restraint.
It might be due to the high thermal agitation of the chloride atom.
;
_vrf_PLAT430_md200d125           
;
PROBLEM: Short Inter D...A Contact  O3W      ..O10W     .       2.41 Ang.
RESPONSE: These shorts contacts take place between water molecules
that appears to be present with an occupancy factor generally below 0.5
indicating a disorder between them. This disorder is also the reason of
the presence of the non modelled solvent accessible void.
;
_vrf_PLAT431_md200d125           
;
PROBLEM: Short Inter HL..A Contact  Cl2      ..O4W      .       2.60 Ang.
RESPONSE: These shorts contacts take place between water molecules
that appears to be present with an occupancy factor generally
below 0.5 indicating a disorder between them. This disorder is also the reason
of the presence of the non modelled solvent accessible void.
;
_vrf_PLAT602_md200d125           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Due to the low resolution of the data, a SQUEEZE procedure to remove
this alert was not performed. Doing it results in a model that did not converge.
;
_vrf_PLAT090_md200d125           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.33 Note
RESPONSE: This is due to the low resolution of the collected data.
;
_vrf_PLAT241_md200d125           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Cl2 Check
RESPONSE: This alert is also probably due to the high thermal parameter
of the Cl2 atom in comparison of the uranium centers bonded to it.
;
_vrf_PLAT306_md200d125           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check
RESPONSE: Generally, in cluster or polyoxoanion chemistry,
the hydrogen of the water solvent molecule is never added.
In absence of a clear hydrogen bond network in the lattice,
these hydrogen atoms could not converge on calculated positions.
;
_vrf_PLAT315_md200d125           
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C20 Check
RESPONSE: See the remark on the supplementary informations
on the converging of the structural model.
;
_vrf_PLAT342_md200d125           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0935 Ang.
RESPONSE: This is due to the low resolution of the collected data.
;
_vrf_PLAT420_md200d125           
;
PROBLEM: D-H Without Acceptor       O8       --H8       .     Please Check
RESPONSE: This alert is due to the absence of modeled water molecule
in the lattice of this compound due to their probable high disorder,
combined with the low resolution of the measurement.
;
_vrf_PLAT927_md200d125           
;
PROBLEM: Reported and Calculated  wR2 Differ by .........     0.0086 Check
RESPONSE: We have no explanation for this difference.
;
_vrf_PLAT987_md200d125           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: A BASF/TWIN refinement did not give any information
on a possible twinning in this crystal.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H28 Cl8 O100 U14, 6(O4)'
_chemical_formula_sum            'C88 H28 Cl8 O124 U14'
_chemical_formula_weight         6685.12
_chemical_absolute_configuration ?
_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 0.0033 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'
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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   18.247(2)
_cell_length_b                   18.247(2)
_cell_length_c                   29.034(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9667(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      16.39
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    11.890
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1250 before and 0.0792 after correction. The Ratio of minimum to maximum transmission is 0.6909. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5944
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        16.588
_diffrn_reflns_theta_max         16.588
_diffrn_reflns_theta_min         1.318
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2091
_reflns_number_total             2633
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 
;
 Flack x determined using 891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.552(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+783.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C16-O17
 1.22 with sigma of 0.02
 C16-O16
 1.28 with sigma of 0.02
 C15-C16
 1.5 with sigma of 0.02
 C18-C17
 1.5 with sigma of 0.02
 C7-C9
 1.5 with sigma of 0.02
 C22-C21
 1.5 with sigma of 0.02
 C10-O14
 1.25 with sigma of 0.02
 C19-O23
 1.22 with sigma of 0.02
 O22-C19
 1.28 with sigma of 0.02
 C20-C19
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: O7W(0.5) O4W(0.5) O5W(0.5) O9W(0.5) O1W(0.5) O2W(0.5) O8W(0.5)
 O11W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C5(H5), C4(H4), C3(H3)
4.b Fitted hexagon refined as free rotating group:
 C12(C13,C14,C15,C17,C11), C7(C6,C5,C4,C3,C2)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
U2 U 0.07742(15) 0.12794(15) 0.50022(10) 0.0497(10) Uani 1 1 d . . . . .
U1 U 0.0000 0.0000 0.59233(14) 0.0497(13) Uani 1 2 d S T P . .
U3 U 0.09394(19) 0.34648(17) 0.48184(10) 0.0641(12) Uani 1 1 d . . . . .
U4 U 0.26189(17) 0.24742(18) 0.51662(11) 0.0701(12) Uani 1 1 d . . . . .
O11 O 0.148(2) 0.242(2) 0.4972(18) 0.065(14) Uiso 1 1 d . . . . .
O1 O 0.082(3) 0.022(3) 0.4611(17) 0.066(16) Uiso 1 1 d . . . . .
O13 O 0.252(3) 0.235(3) 0.4320(15) 0.053(14) Uiso 1 1 d . . . . .
Cl1 Cl 0.0023(19) 0.2933(18) 0.4079(10) 0.142(12) Uani 1 1 d . . . . .
Cl2 Cl 0.229(2) 0.389(2) 0.4987(13) 0.186(16) Uani 1 1 d . . . . .
O14 O 0.117(3) 0.164(3) 0.4218(16) 0.053(15) Uiso 1 1 d D . . . .
O19 O -0.036(2) 0.385(2) 0.4986(17) 0.065(14) Uiso 1 1 d . . . . .
O5 O 0.202(3) 0.291(3) 0.5835(19) 0.083(19) Uiso 1 1 d . . . . .
O18 O -0.001(3) 0.247(3) 0.505(2) 0.076(15) Uiso 1 1 d . . . . .
O6 O 0.091(3) 0.341(3) 0.5634(14) 0.051(13) Uiso 1 1 d . . . . .
C10 C 0.114(5) 0.139(4) 0.382(2) 0.07(3) Uiso 1 1 d D . . . .
O12 O 0.370(4) 0.307(4) 0.474(3) 0.13(3) Uiso 1 1 d . . . . .
O9 O 0.351(4) 0.301(4) 0.570(3) 0.14(3) Uiso 1 1 d . . . . .
O21 O 0.090(3) 0.471(3) 0.524(2) 0.091(18) Uiso 1 1 d . . . . .
O24 O -0.115(3) 0.218(3) 0.503(2) 0.073(15) Uiso 1 1 d . . . . .
O15 O 0.059(3) 0.100(3) 0.3688(15) 0.054(15) Uiso 1 1 d . . . . .
O10W O 0.5000 0.5000 0.304(2) 0.07(2) Uiso 1 2 d S T P . .
O3W O 0.0000 0.0000 0.279(3) 0.11(3) Uiso 1 2 d S T P . .
O7 O 0.172(4) 0.438(4) 0.629(3) 0.14(3) Uiso 1 1 d . . . . .
O25 O 0.165(3) 0.314(3) 0.4159(19) 0.083(19) Uiso 1 1 d . . . . .
O2 O 0.119(3) 0.027(3) 0.5512(17) 0.076(17) Uiso 1 1 d . . . . .
O20 O -0.149(3) 0.355(2) 0.4968(18) 0.065(15) Uiso 1 1 d . . . . .
O6W O 0.420(3) 0.430(3) 0.3529(17) 0.063(16) Uiso 1 1 d . . . . .
O10 O 0.267(3) 0.153(3) 0.5871(17) 0.065(15) Uiso 1 1 d . . . . .
O7W O 0.397(5) 0.476(6) 0.334(4) 0.05(3) Uiso 0.5 1 d . . . . .
C18 C 0.208(5) 0.267(4) 0.4061(19) 0.05(2) Uiso 1 1 d D . . . .
C12 C 0.163(3) 0.141(3) 0.306(2) 0.11(3) Uiso 1 1 d . . . . .
H12 H 0.1317 0.1011 0.2988 0.127 Uiso 1 1 calc R . . . .
C13 C 0.210(4) 0.169(4) 0.2718(16) 0.10(3) Uiso 1 1 d G . . . .
H13 H 0.2094 0.1479 0.2418 0.125 Uiso 1 1 calc R . . . .
C14 C 0.256(3) 0.227(4) 0.282(2) 0.14(4) Uiso 1 1 d G . . . .
H14 H 0.2875 0.2460 0.2587 0.170 Uiso 1 1 calc R . . . .
C15 C 0.256(3) 0.257(3) 0.326(2) 0.11(3) Uiso 1 1 d DG . . . .
C17 C 0.210(3) 0.230(3) 0.3596(16) 0.06(2) Uiso 1 1 d DG . . . .
C11 C 0.164(3) 0.171(4) 0.350(2) 0.10(3) Uiso 1 1 d G . . . .
C7 C 0.103(3) 0.294(4) 0.6406(15) 0.11(3) Uiso 1 1 d D . . . .
C6 C 0.099(3) 0.350(3) 0.673(2) 0.08(3) Uiso 1 1 d G . . . .
C5 C 0.073(3) 0.336(3) 0.7170(18) 0.07(3) Uiso 1 1 d G . . . .
H5 H 0.0702 0.3746 0.7390 0.090 Uiso 1 1 calc R . . . .
C4 C 0.052(3) 0.266(4) 0.7291(16) 0.12(4) Uiso 1 1 d G . . . .
H4 H 0.0343 0.2558 0.7593 0.148 Uiso 1 1 calc R . . . .
C3 C 0.056(3) 0.209(3) 0.697(2) 0.14(4) Uiso 1 1 d G . . . .
H3 H 0.0413 0.1611 0.7051 0.162 Uiso 1 1 calc R . . . .
C2 C 0.081(3) 0.224(3) 0.653(2) 0.06(2) Uiso 1 1 d G . . . .
C21 C -0.085(4) 0.339(3) 0.499(3) 0.07(2) Uiso 1 1 d D . . . .
C22 C -0.065(4) 0.260(3) 0.507(3) 0.06(2) Uiso 1 1 d D . . . .
C9 C 0.136(5) 0.313(5) 0.595(2) 0.08(3) Uiso 1 1 d D . . . .
O8 O 0.114(4) 0.478(5) 0.692(3) 0.15(3) Uiso 1 1 d . . . . .
H8 H 0.0686 0.4869 0.6920 0.222 Uiso 1 1 calc GR . . . .
C8 C 0.128(6) 0.425(6) 0.661(4) 0.10(3) Uiso 1 1 d . . . . .
O4W O 0.296(11) 0.466(11) 0.438(6) 0.19(7) Uiso 0.5 1 d . . . . .
O5W O 0.366(14) 0.506(12) 0.432(8) 0.23(9) Uiso 0.5 1 d . . . . .
O9W O 0.501(10) 0.425(9) 0.299(6) 0.17(7) Uiso 0.5 1 d . . . . .
O22 O 0.092(3) 0.447(3) 0.431(2) 0.09(2) Uiso 1 1 d D . . . .
O17 O 0.314(3) 0.352(3) 0.374(2) 0.10(2) Uiso 1 1 d D . . . .
O16 O 0.356(5) 0.330(6) 0.305(3) 0.21(4) Uiso 1 1 d D . . . .
C16 C 0.308(5) 0.319(5) 0.337(3) 0.14(5) Uiso 1 1 d D . . . .
O23 O 0.094(8) 0.554(6) 0.385(5) 0.28(6) Uiso 1 1 d D . . . .
C19 C 0.112(8) 0.494(6) 0.400(4) 0.18(6) Uiso 1 1 d D . . . .
C20 C 0.187(7) 0.471(8) 0.384(5) 0.18(6) Uiso 1 1 d D . . . .
O1W O 0.394(8) 0.123(8) 0.348(5) 0.13(5) Uiso 0.5 1 d . . . . .
O2W O 0.331(7) 0.085(7) 0.386(4) 0.11(4) Uiso 0.5 1 d . . . . .
O8W O 0.366(8) 0.502(7) 0.302(5) 0.12(5) Uiso 0.5 1 d . . . . .
O11W O -0.061(8) 0.188(8) 0.295(5) 0.12(5) Uiso 0.5 1 d . . . . .
O3 O 0.058(3) 0.099(3) 0.6327(14) 0.050(15) Uiso 1 1 d . . . . .
O4 O 0.092(3) 0.178(3) 0.5786(17) 0.064(16) Uiso 1 1 d . . . . .
C1 C 0.081(4) 0.166(4) 0.621(3) 0.05(2) Uiso 1 1 d . . . . .


_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
U2 U2 3.859(4) 2_556 ?
U2 U1 3.821(4) . ?
U2 U1 3.830(4) 2_556 ?
U2 O11 2.45(4) . ?
U2 O1 2.24(5) . ?
U2 O1 2.30(5) 4_556 ?
U2 O14 2.48(5) . ?
U2 O18 2.61(5) . ?
U2 O24 2.58(5) 2_556 ?
U2 O2 2.42(5) 4_556 ?
U2 O2 2.49(5) . ?
U2 O4 2.47(5) . ?
U1 U2 3.830(4) 4_556 ?
U1 U2 3.821(4) 3 ?
U1 U2 3.830(4) 2_556 ?
U1 O1 2.20(5) 4_556 ?
U1 O1 2.20(5) 2_556 ?
U1 O15 2.39(5) 2_556 ?
U1 O15 2.39(5) 4_556 ?
U1 O2 2.53(5) 3 ?
U1 O2 2.53(5) . ?
U1 O3 2.40(5) . ?
U1 O3 2.40(5) 3 ?
U3 U4 3.698(5) . ?
U3 O11 2.20(4) . ?
U3 Cl1 2.89(3) . ?
U3 Cl2 2.63(4) . ?
U3 O19 2.52(4) . ?
U3 O18 2.59(5) . ?
U3 O6 2.37(4) . ?
U3 O21 2.58(5) . ?
U3 O25 2.38(6) . ?
U3 O22 2.35(6) . ?
U4 O11 2.15(4) . ?
U4 O13 2.47(4) . ?
U4 Cl2 2.71(4) . ?
U4 O5 2.36(6) . ?
U4 O12 2.57(7) . ?
U4 O9 2.45(8) . ?
U4 O24 2.61(5) 2_556 ?
U4 O20 2.50(4) 2_556 ?
U4 O10 2.68(5) . ?
O1 U2 2.30(5) 2_556 ?
O1 U1 2.20(5) 2_556 ?
O13 C18 1.25(8) . ?
O14 C10 1.24(3) . ?
O19 C21 1.22(7) . ?
O5 C9 1.31(9) . ?
O18 C22 1.20(7) . ?
O6 C9 1.33(9) . ?
C10 O15 1.28(8) . ?
C10 C11 1.45(9) . ?
O24 U2 2.58(5) 4_556 ?
O24 U4 2.61(5) 4_556 ?
O24 C22 1.19(7) . ?
O15 U1 2.39(5) 2_556 ?
O10W O9W 1.38(17) 3_665 ?
O10W O9W 1.38(17) . ?
O7 C8 1.23(10) . ?
O25 C18 1.20(8) . ?
O2 U2 2.42(5) 2_556 ?
O20 U4 2.50(4) 4_556 ?
O20 C21 1.20(7) . ?
O6W O7W 1.07(10) . ?
O7W O8W 1.21(14) . ?
C18 C17 1.51(3) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C17 1.3900 . ?
C15 C16 1.51(3) . ?
C17 C11 1.3900 . ?
C7 C6 1.3900 . ?
C7 C2 1.3900 . ?
C7 C9 1.50(3) . ?
C6 C5 1.3900 . ?
C6 C8 1.51(11) . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.40(8) . ?
C21 C22 1.51(3) . ?
O8 C8 1.35(11) . ?
O4W O5W 1.5(2) . ?
O22 C19 1.29(3) . ?
O17 C16 1.22(3) . ?
O16 C16 1.29(3) . ?
O23 C19 1.23(3) . ?
C19 C20 1.50(3) . ?
O1W O2W 1.75(18) . ?
O3 C1 1.33(8) . ?
O4 C1 1.25(7) . ?

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
U1 U2 U2 59.59(6) 2_556 2_556 ?
U1 U2 U2 59.83(6) . 2_556 ?
U1 U2 U1 88.99(10) . 2_556 ?
O11 U2 U2 134.3(10) . 2_556 ?
O11 U2 U1 133.4(12) . 2_556 ?
O11 U2 U1 137.6(12) . . ?
O11 U2 O14 65.8(17) . . ?
O11 U2 O18 65.3(14) . . ?
O11 U2 O24 63.4(14) . 2_556 ?
O11 U2 O2 119.3(16) . . ?
O11 U2 O4 70.3(18) . . ?
O1 U2 U2 32.1(12) . 2_556 ?
O1 U2 U2 80.8(13) 4_556 2_556 ?
O1 U2 U1 81.1(13) . . ?
O1 U2 U1 30.1(13) . 2_556 ?
O1 U2 U1 80.2(13) 4_556 2_556 ?
O1 U2 U1 31.1(12) 4_556 . ?
O1 U2 O11 133.7(17) . . ?
O1 U2 O11 138.0(17) 4_556 . ?
O1 U2 O1 88(3) . 4_556 ?
O1 U2 O14 75.4(17) . . ?
O1 U2 O14 140.9(17) 4_556 . ?
O1 U2 O18 140.2(17) . . ?
O1 U2 O18 80.9(17) 4_556 . ?
O1 U2 O24 82.1(18) . 2_556 ?
O1 U2 O24 140.7(17) 4_556 2_556 ?
O1 U2 O2 71.7(18) 4_556 . ?
O1 U2 O2 70.4(18) . 4_556 ?
O1 U2 O2 69.5(17) . . ?
O1 U2 O2 69.9(16) 4_556 4_556 ?
O1 U2 O4 76.5(18) 4_556 . ?
O1 U2 O4 141.6(17) . . ?
O14 U2 U2 100.5(12) . 2_556 ?
O14 U2 U1 67.8(11) . 2_556 ?
O14 U2 U1 155.8(12) . . ?
O14 U2 O18 89.3(17) . . ?
O14 U2 O24 72.7(17) . 2_556 ?
O14 U2 O2 130.7(16) . . ?
O18 U2 U2 160.4(11) . 2_556 ?
O18 U2 U1 110.1(12) . 2_556 ?
O18 U2 U1 105.8(12) . . ?
O24 U2 U2 70.9(11) 2_556 2_556 ?
O24 U2 U1 109.6(12) 2_556 . ?
O24 U2 U1 106.7(12) 2_556 2_556 ?
O24 U2 O18 128.5(15) 2_556 . ?
O2 U2 U2 97.1(13) 4_556 2_556 ?
O2 U2 U2 37.5(12) . 2_556 ?
O2 U2 U1 40.4(12) 4_556 2_556 ?
O2 U2 U1 95.9(13) 4_556 . ?
O2 U2 U1 40.9(12) . . ?
O2 U2 U1 94.5(12) . 2_556 ?
O2 U2 O11 116.5(17) 4_556 . ?
O2 U2 O14 71.2(17) 4_556 . ?
O2 U2 O18 69.9(17) 4_556 . ?
O2 U2 O18 139.3(18) . . ?
O2 U2 O24 69.2(16) . 2_556 ?
O2 U2 O24 138.9(17) 4_556 2_556 ?
O2 U2 O2 124(2) 4_556 . ?
O2 U2 O4 132.5(17) 4_556 . ?
O4 U2 U2 109.8(12) . 2_556 ?
O4 U2 U1 155.8(13) . 2_556 ?
O4 U2 U1 67.7(12) . . ?
O4 U2 O14 136.1(14) . . ?
O4 U2 O18 72.5(17) . . ?
O4 U2 O24 87.8(18) . 2_556 ?
O4 U2 O2 72.3(17) . . ?
U2 U1 U2 60.58(6) . 4_556 ?
U2 U1 U2 91.15(12) 3 . ?
U2 U1 U2 60.58(6) 3 4_556 ?
U2 U1 U2 90.87(12) 4_556 2_556 ?
U2 U1 U2 60.58(6) . 2_556 ?
U2 U1 U2 60.58(6) 3 2_556 ?
O1 U1 U2 30.6(13) 4_556 4_556 ?
O1 U1 U2 82.6(13) 2_556 4_556 ?
O1 U1 U2 30.6(13) 2_556 2_556 ?
O1 U1 U2 32.6(13) 2_556 3 ?
O1 U1 U2 82.6(13) 4_556 2_556 ?
O1 U1 U2 81.7(13) 2_556 . ?
O1 U1 U2 32.6(13) 4_556 . ?
O1 U1 U2 81.7(13) 4_556 3 ?
O1 U1 O1 90(3) 2_556 4_556 ?
O1 U1 O15 141.4(17) 2_556 4_556 ?
O1 U1 O15 141.4(17) 4_556 2_556 ?
O1 U1 O15 83.3(18) 4_556 4_556 ?
O1 U1 O15 83.3(18) 2_556 2_556 ?
O1 U1 O2 72.4(19) 2_556 3 ?
O1 U1 O2 68.8(19) 2_556 . ?
O1 U1 O2 68.8(19) 4_556 3 ?
O1 U1 O2 72.4(19) 4_556 . ?
O1 U1 O3 141.1(17) 2_556 . ?
O1 U1 O3 84.8(18) 4_556 . ?
O1 U1 O3 84.8(18) 2_556 3 ?
O1 U1 O3 141.1(17) 4_556 3 ?
O15 U1 U2 72.7(11) 4_556 4_556 ?
O15 U1 U2 163.5(11) 2_556 4_556 ?
O15 U1 U2 163.5(11) 4_556 2_556 ?
O15 U1 U2 109.6(12) 2_556 3 ?
O15 U1 U2 72.7(11) 2_556 2_556 ?
O15 U1 U2 108.9(12) 4_556 3 ?
O15 U1 U2 109.6(12) 4_556 . ?
O15 U1 U2 108.9(12) 2_556 . ?
O15 U1 O15 124(2) 2_556 4_556 ?
O15 U1 O2 69.8(16) 2_556 . ?
O15 U1 O2 142.2(18) 2_556 3 ?
O15 U1 O2 69.8(16) 4_556 3 ?
O15 U1 O2 142.2(18) 4_556 . ?
O15 U1 O3 77.1(19) 2_556 . ?
O15 U1 O3 77.1(19) 4_556 3 ?
O15 U1 O3 76.4(19) 4_556 . ?
O15 U1 O3 76.4(19) 2_556 3 ?
O2 U1 U2 97.1(12) . 4_556 ?
O2 U1 U2 96.0(12) . 3 ?
O2 U1 U2 40.1(12) . . ?
O2 U1 U2 38.3(12) 3 4_556 ?
O2 U1 U2 40.1(12) 3 3 ?
O2 U1 U2 38.3(12) . 2_556 ?
O2 U1 U2 97.1(12) 3 2_556 ?
O2 U1 U2 96.0(12) 3 . ?
O2 U1 O2 124(2) . 3 ?
O3 U1 U2 164.7(11) 3 . ?
O3 U1 U2 110.6(12) 3 4_556 ?
O3 U1 U2 73.6(11) . . ?
O3 U1 U2 109.3(11) 3 2_556 ?
O3 U1 U2 73.6(11) 3 3 ?
O3 U1 U2 109.3(11) . 4_556 ?
O3 U1 U2 164.7(11) . 3 ?
O3 U1 U2 110.6(12) . 2_556 ?
O3 U1 O2 138.8(17) 3 . ?
O3 U1 O2 73.0(17) 3 3 ?
O3 U1 O2 138.8(17) . 3 ?
O3 U1 O2 73.0(17) . . ?
O3 U1 O3 122(2) 3 . ?
U4 U3 U2 62.79(8) . . ?
O11 U3 U2 31.5(11) . . ?
O11 U3 U4 31.4(11) . . ?
O11 U3 Cl1 96.9(14) . . ?
O11 U3 Cl2 78.4(13) . . ?
O11 U3 O19 128.7(16) . . ?
O11 U3 O18 69.0(16) . . ?
O11 U3 O6 76.9(18) . . ?
O11 U3 O21 133.0(18) . . ?
O11 U3 O25 73(2) . . ?
O11 U3 O22 144.1(19) . . ?
Cl1 U3 U2 73.9(6) . . ?
Cl1 U3 U4 121.2(7) . . ?
Cl2 U3 U2 109.8(8) . . ?
Cl2 U3 U4 47.1(8) . . ?
Cl2 U3 Cl1 141.3(11) . . ?
O19 U3 U2 100.2(11) . . ?
O19 U3 U4 149.6(11) . . ?
O19 U3 Cl1 72.0(13) . . ?
O19 U3 Cl2 139.8(13) . . ?
O19 U3 O18 61.0(15) . . ?
O19 U3 O21 68.6(16) . . ?
O18 U3 U2 39.3(11) . . ?
O18 U3 U4 98.1(12) . . ?
O18 U3 Cl1 64.6(14) . . ?
O18 U3 Cl2 141.7(14) . . ?
O6 U3 U2 80.1(11) . . ?
O6 U3 U4 74.1(12) . . ?
O6 U3 Cl1 135.8(13) . . ?
O6 U3 Cl2 81.2(14) . . ?
O6 U3 O19 78.3(16) . . ?
O6 U3 O18 72.5(17) . . ?
O6 U3 O21 63.9(17) . . ?
O6 U3 O25 144(2) . . ?
O21 U3 U2 143.5(13) . . ?
O21 U3 U4 109.0(12) . . ?
O21 U3 Cl1 129.1(14) . . ?
O21 U3 Cl2 71.3(14) . . ?
O21 U3 O18 118.0(18) . . ?
O25 U3 U2 84.5(14) . . ?
O25 U3 U4 69.5(15) . . ?
O25 U3 Cl1 68.5(16) . . ?
O25 U3 Cl2 73.5(16) . . ?
O25 U3 O19 137.1(19) . . ?
O25 U3 O18 113.5(19) . . ?
O25 U3 O21 127.9(19) . . ?
O22 U3 U2 148.1(14) . . ?
O22 U3 U4 124.3(15) . . ?
O22 U3 Cl1 77.4(16) . . ?
O22 U3 Cl2 84.3(17) . . ?
O22 U3 O19 83.8(19) . . ?
O22 U3 O18 134.0(19) . . ?
O22 U3 O6 131.3(18) . . ?
O22 U3 O21 67(2) . . ?
O22 U3 O25 72(2) . . ?
U3 U4 U2 62.68(8) . . ?
O11 U4 U2 30.7(11) . . ?
O11 U4 U3 32.1(11) . . ?
O11 U4 O13 70.5(18) . . ?
O11 U4 Cl2 77.4(14) . . ?
O11 U4 O5 78(2) . . ?
O11 U4 O12 129(2) . . ?
O11 U4 O9 145(2) . . ?
O11 U4 O24 66.6(16) . 2_556 ?
O11 U4 O20 125.4(16) . 2_556 ?
O11 U4 O10 101.6(17) . . ?
O13 U4 U2 76.8(11) . . ?
O13 U4 U3 73.4(12) . . ?
O13 U4 Cl2 83.2(14) . . ?
O13 U4 O12 67(2) . . ?
O13 U4 O24 71.1(17) . 2_556 ?
O13 U4 O20 80.1(17) . 2_556 ?
O13 U4 O10 134.4(16) . . ?
Cl2 U4 U2 108.0(8) . . ?
Cl2 U4 U3 45.3(8) . . ?
O5 U4 U2 84.1(15) . . ?
O5 U4 U3 71.3(15) . . ?
O5 U4 O13 144.5(19) . . ?
O5 U4 Cl2 74.5(16) . . ?
O5 U4 O12 127(2) . . ?
O5 U4 O9 69(2) . . ?
O5 U4 O24 110.5(19) . 2_556 ?
O5 U4 O20 133.0(19) . 2_556 ?
O5 U4 O10 66.9(18) . . ?
O12 U4 U2 144.1(17) . . ?
O12 U4 U3 107.2(15) . . ?
O12 U4 Cl2 70.8(17) . . ?
O12 U4 O24 122(2) . 2_556 ?
O12 U4 O10 128.1(19) . . ?
O9 U4 U2 147.4(18) . . ?
O9 U4 U3 121.8(19) . . ?
O9 U4 O13 136(2) . . ?
O9 U4 Cl2 84(2) . . ?
O9 U4 O12 68(2) . . ?
O9 U4 O24 135(2) . 2_556 ?
O9 U4 O20 86(2) . 2_556 ?
O9 U4 O10 76(2) . . ?
O24 U4 U2 38.6(11) 2_556 . ?
O24 U4 U3 98.0(11) 2_556 . ?
O24 U4 Cl2 141.0(14) 2_556 . ?
O24 U4 O10 65.0(17) 2_556 . ?
O20 U4 U2 99.2(11) 2_556 . ?
O20 U4 U3 150.5(12) 2_556 . ?
O20 U4 Cl2 143.7(14) 2_556 . ?
O20 U4 O12 73.0(19) 2_556 . ?
O20 U4 O24 60.7(15) 2_556 2_556 ?
O20 U4 O10 68.4(16) 2_556 . ?
O10 U4 U2 76.7(10) . . ?
O10 U4 U3 123.5(10) . . ?
O10 U4 Cl2 140.5(13) . . ?
U3 O11 U2 120.5(18) . . ?
U4 O11 U2 122.7(19) . . ?
U4 O11 U3 116.4(19) . . ?
U2 O1 U2 117(2) . 2_556 ?
U1 O1 U2 119(2) 2_556 . ?
U1 O1 U2 116(2) 2_556 2_556 ?
C18 O13 U4 127(4) . . ?
U3 Cl2 U4 87.6(12) . . ?
C10 O14 U2 138(5) . . ?
C21 O19 U3 120(4) . . ?
C9 O5 U4 137(5) . . ?
U3 O18 U2 101.8(18) . . ?
C22 O18 U2 134(5) . . ?
C22 O18 U3 123(5) . . ?
C9 O6 U3 133(4) . . ?
O14 C10 O15 122(7) . . ?
O14 C10 C11 115(7) . . ?
O15 C10 C11 122(6) . . ?
U2 O24 U4 102.3(18) 4_556 4_556 ?
C22 O24 U2 135(5) . 4_556 ?
C22 O24 U4 122(5) . 4_556 ?
C10 O15 U1 129(5) . 2_556 ?
O9W O10W O9W 168(10) 3_665 . ?
C18 O25 U3 136(5) . . ?
U2 O2 U2 103.6(18) 2_556 . ?
U2 O2 U1 99.0(19) . . ?
U2 O2 U1 101.3(19) 2_556 . ?
C21 O20 U4 123(4) . 4_556 ?
O6W O7W O8W 151(10) . . ?
O13 C18 C17 108(6) . . ?
O25 C18 O13 128(5) . . ?
O25 C18 C17 124(7) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C17 120.0 . . ?
C14 C15 C16 120(6) . . ?
C17 C15 C16 120(6) . . ?
C15 C17 C18 119(6) . . ?
C11 C17 C18 121(6) . . ?
C11 C17 C15 120.0 . . ?
C12 C11 C10 116(6) . . ?
C17 C11 C10 124(6) . . ?
C17 C11 C12 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C9 117(5) . . ?
C2 C7 C9 123(5) . . ?
C7 C6 C8 119(6) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 120(6) . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C7 C2 C1 122(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118(6) . . ?
O19 C21 C22 118(7) . . ?
O20 C21 O19 123(6) . . ?
O20 C21 C22 118(7) . . ?
O18 C22 O24 129(7) . . ?
O18 C22 C21 114(7) . . ?
O24 C22 C21 114(7) . . ?
O5 C9 O6 121(5) . . ?
O5 C9 C7 122(7) . . ?
O6 C9 C7 116(7) . . ?
O7 C8 C6 125(10) . . ?
O7 C8 O8 119(10) . . ?
O8 C8 C6 115(9) . . ?
C19 O22 U3 162(8) . . ?
O17 C16 C15 128(8) . . ?
O17 C16 O16 119(7) . . ?
O16 C16 C15 112(7) . . ?
O22 C19 C20 106(10) . . ?
O23 C19 O22 141(10) . . ?
O23 C19 C20 112(10) . . ?
C1 O3 U1 134(4) . . ?
C1 O4 U2 145(5) . . ?
O3 C1 C2 121(7) . . ?
O4 C1 C2 121(7) . . ?
O4 C1 O3 118(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
