# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1481p-1_a-copy
_database_code_depnum_ccdc_archive 'CCDC 1822435'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-05-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 Cl4 O12 U2, 0.5(C3 H8 O)'
_chemical_formula_sum            'C41.50 H56 Cl4 O12.50 U2'
_chemical_formula_weight         1372.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.683(2)
_cell_length_b                   11.322(2)
_cell_length_c                   11.736(2)
_cell_angle_alpha                67.493(9)
_cell_angle_beta                 86.541(10)
_cell_angle_gamma                76.417(10)
_cell_volume                     1273.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.963
_cell_measurement_theta_min      2.460
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    6.612
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1067 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.8742. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38899
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII 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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5011
_reflns_number_total             5575
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          5.384
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O5A-H5AA
 0.85 with sigma of 0.01
 O5B-H5BA
 0.85 with sigma of 0.01
 C2S-O1S
 1.4248 with sigma of 0.02
 C2-H1
 1.930116 with sigma of 0.02
 U1-H1
 2.98425 with sigma of 0.02
 C6A-H5AA
 1.884884 with sigma of 0.02
 U1-H5AA
 2.945822 with sigma of 0.02
 C6B-H5BA
 1.855728 with sigma of 0.02
 U1-H5BA
 2.686081 with sigma of 0.02
 O1S-C4S
 2.3732 with sigma of 0.04
 O1S-C3S
 2.4353 with sigma of 0.04
 C3S-C4S
 2.5114 with sigma of 0.04
 U1-O5A \\sim U1-O5B
 with sigma of 0.02
 O5A-C6A \\sim O5B-C6B
 with sigma of 0.02
 C6A-H6A \\sim C6B-H6B
 with sigma of 0.02
 C6A-C8A \\sim C6B-C7B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C8B
 with sigma of 0.02
 C8A-H8AA \\sim C7B-H7BC
 with sigma of 0.02
 C8A-H8AB \\sim C7B-H7BA
 with sigma of 0.02
 C8A-H8AC \\sim C7B-H7BB
 with sigma of 0.02
 C7A-H7AA \\sim C8B-H8BA
 with sigma of 0.02
 C7A-H7AB \\sim C8B-H8BB
 with sigma of 0.02
 C7A-H7AC \\sim C8B-H8BC
 with sigma of 0.02
 U1-C6A \\sim U1-C6B
 with sigma of 0.04
 O5A-H6A \\sim O5B-H6B
 with sigma of 0.04
 O5A-C8A \\sim O5B-C7B
 with sigma of 0.04
 O5A-C7A \\sim O5B-C8B
 with sigma of 0.04
 C6A-H8AA \\sim C6B-H7BC
 with sigma of 0.04
 C6A-H8AB \\sim C6B-H7BA
 with sigma of 0.04
 C6A-H8AC \\sim C6B-H7BB
 with sigma of 0.04
 C6A-H7AA \\sim C6B-H8BA
 with sigma of 0.04
 C6A-H7AB \\sim C6B-H8BB
 with sigma of 0.04
 C6A-H7AC \\sim C6B-H8BC
 with sigma of 0.04
 H6A-C8A \\sim H6B-C7B
 with sigma of 0.04
 H6A-C7A \\sim H6B-C8B
 with sigma of 0.04
 C8A-C7A \\sim C7B-C8B
 with sigma of 0.04
 H8AA-H8AB \\sim H7BC-H7BA
 with sigma of 0.04
 H8AA-H8AC \\sim H7BC-H7BB
 with sigma of 0.04
 H8AB-H8AC \\sim H7BA-H7BB
 with sigma of 0.04
 H7AA-H7AB \\sim H8BA-H8BB
 with sigma of 0.04
 H7AA-H7AC \\sim H8BA-H8BC
 with sigma of 0.04
 H7AB-H7AC \\sim H8BB-H8BC
 with sigma of 0.04
 C2S-C3S \\sim C2S-C4S
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) C6A(0.75) H6A(0.75) C8A(0.75) H8AA(0.75)
 H8AB(0.75) H8AC(0.75) C7A(0.75) H7AA(0.75) H7AB(0.75) H7AC(0.75) O5B(0.25)
 H5BA(0.25) C6B(0.25) H6B(0.25) C7B(0.25) H7BA(0.25) H7BB(0.25) H7BC(0.25)
 C8B(0.25) H8BA(0.25) H8BB(0.25) H8BC(0.25) O1S(0.25) H1S(0.25) C2S(0.25)
 H2S(0.25) C3S(0.25) H3SA(0.25) H3SB(0.25) H3SC(0.25) C4S(0.25) H4SA(0.25)
 H4SB(0.25) H4SC(0.25)
5.a Riding coordinates:
 C7B(H7BA,H7BB,H7BC), O1S(H1S)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C6A(H6A), C2S(H2S)
5.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C0AA(H0AA), C4A(H4A), C5A(H5A), C1AA(H1AA), C5B(H5B), C3A(H3A),
 C2B(H2B), C4B(H4B), C3B(H3BA)
5.d Idealised Me refined as rotating group:
 C3(H3B,H3C,H3D), C4(H4C,H4D,H4E), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC),
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.30277(2) 0.61302(2) 0.39525(2) 0.02627(6) Uani 1 1 d D . . . .
Cl1 Cl 0.11908(9) 0.49113(11) 0.37507(11) 0.0443(2) Uani 1 1 d . . . . .
Cl2 Cl 0.19917(11) 0.86629(10) 0.26620(12) 0.0535(3) Uani 1 1 d . . . . .
O72A O 0.6223(3) 0.3008(3) 0.4769(3) 0.0435(7) Uani 1 1 d . . . . .
O1 O 0.1122(3) 0.6721(3) 0.5110(3) 0.0425(7) Uani 1 1 d D . . . .
H1 H 0.066(3) 0.617(3) 0.542(4) 0.064 Uiso 1 1 d DR . . . .
O71B O 0.3317(3) 0.4478(3) 0.5892(3) 0.0484(7) Uani 1 1 d . . . . .
O71A O 0.4395(3) 0.4311(3) 0.3781(3) 0.0458(7) Uani 1 1 d . . . . .
O72B O 0.5116(3) 0.3197(3) 0.6951(3) 0.0523(8) Uani 1 1 d . . . . .
C3AA C 0.3917(4) 0.3505(4) 0.6788(4) 0.0324(8) Uani 1 1 d . . . . .
C2AA C 0.5242(3) 0.3242(4) 0.4091(4) 0.0321(8) Uani 1 1 d . . . . .
C1A C 0.5065(4) 0.2218(4) 0.3660(4) 0.0347(9) Uani 1 1 d . . . . .
C1B C 0.3145(3) 0.2677(4) 0.7710(4) 0.0339(8) Uani 1 1 d . . . . .
C2A C 0.3904(4) 0.2340(5) 0.3114(4) 0.0460(11) Uani 1 1 d . . . . .
H2A H 0.324808 0.308749 0.297638 0.055 Uiso 1 1 calc R . . . .
C0AA C 0.6056(4) 0.1111(4) 0.3838(5) 0.0480(11) Uani 1 1 d . . . . .
H0AA H 0.683922 0.102170 0.420438 0.058 Uiso 1 1 calc R . . . .
C4A C 0.4703(5) 0.0250(5) 0.2956(5) 0.0621(14) Uani 1 1 d . . . . .
H4A H 0.457560 -0.042030 0.273488 0.075 Uiso 1 1 calc R . . . .
C5A C 0.5864(5) 0.0139(5) 0.3462(6) 0.0602(14) Uani 1 1 d . . . . .
H5A H 0.653067 -0.059102 0.355519 0.072 Uiso 1 1 calc R . . . .
C1AA C 0.3705(4) 0.1762(4) 0.8845(4) 0.0461(10) Uani 1 1 d . . . . .
H1AA H 0.457127 0.165393 0.902170 0.055 Uiso 1 1 calc R . . . .
C5B C 0.2973(5) 0.1022(5) 0.9698(5) 0.0685(15) Uani 1 1 d . . . . .
H5B H 0.333228 0.044615 1.046940 0.082 Uiso 1 1 calc R . . . .
C2 C 0.0664(4) 0.7817(5) 0.5494(6) 0.0569(14) Uani 1 1 d D . . . .
H2 H 0.123755 0.842249 0.516336 0.068 Uiso 1 1 calc R . . . .
C3A C 0.3719(5) 0.1344(5) 0.2770(5) 0.0579(13) Uani 1 1 d . . . . .
H3A H 0.293424 0.141745 0.241650 0.069 Uiso 1 1 calc R . . . .
C2B C 0.1879(4) 0.2794(5) 0.7437(5) 0.0640(15) Uani 1 1 d . . . . .
H2B H 0.149935 0.341398 0.668903 0.077 Uiso 1 1 calc R . . . .
C3 C -0.0671(5) 0.8543(6) 0.4956(8) 0.086(2) Uani 1 1 d . . . . .
H3B H -0.064949 0.887577 0.407109 0.129 Uiso 1 1 calc GR . . . .
H3C H -0.097204 0.926098 0.522201 0.129 Uiso 1 1 calc GR . . . .
H3D H -0.124158 0.795507 0.523029 0.129 Uiso 1 1 calc GR . . . .
C4B C 0.1710(6) 0.1132(7) 0.9412(7) 0.104(3) Uani 1 1 d . . . . .
H4B H 0.121642 0.062594 0.998825 0.125 Uiso 1 1 calc R . . . .
C4 C 0.0724(8) 0.7362(8) 0.6843(7) 0.105(3) Uani 1 1 d . . . . .
H4C H 0.011244 0.682826 0.718531 0.158 Uiso 1 1 calc GR . . . .
H4D H 0.052466 0.810557 0.708130 0.158 Uiso 1 1 calc GR . . . .
H4E H 0.157579 0.685300 0.714601 0.158 Uiso 1 1 calc GR . . . .
C3B C 0.1173(5) 0.1999(7) 0.8263(7) 0.094(2) Uani 1 1 d . . . . .
H3BA H 0.033413 0.204055 0.805257 0.113 Uiso 1 1 calc R . . . .
O5A O 0.2797(8) 0.6372(8) 0.1749(5) 0.0662(18) Uani 0.75 1 d D . P A 1
H5AA H 0.287(7) 0.563(2) 0.1682(19) 0.099 Uiso 0.75 1 d DR . P B 1
C6A C 0.3140(9) 0.7234(10) 0.0558(8) 0.086(3) Uani 0.75 1 d D . P A 1
H6A H 0.344131 0.792005 0.070216 0.104 Uiso 0.75 1 calc DR . P A 1
C8A C 0.4189(12) 0.6585(15) 0.0029(13) 0.129(5) Uani 0.75 1 d D . P A 1
H8AA H 0.492459 0.622237 0.058914 0.193 Uiso 0.75 1 calc DGR . P A 1
H8AB H 0.440347 0.720663 -0.073637 0.193 Uiso 0.75 1 calc DGR . P A 1
H8AC H 0.394163 0.589280 -0.011830 0.193 Uiso 0.75 1 calc DGR . P A 1
C7A C 0.2036(13) 0.7909(15) -0.0323(11) 0.145(5) Uani 0.75 1 d D . P A 1
H7AA H 0.166539 0.726924 -0.044436 0.217 Uiso 0.75 1 calc DGR . P A 1
H7AB H 0.232039 0.845137 -0.109644 0.217 Uiso 0.75 1 calc DGR . P A 1
H7AC H 0.140127 0.844564 -0.000226 0.217 Uiso 0.75 1 calc DGR . P A 1
O5B O 0.310(4) 0.651(4) 0.1729(16) 0.096(4) Uani 0.25 1 d D U P A 2
H5BA H 0.366(13) 0.698(13) 0.157(4) 0.144 Uiso 0.25 1 d DR . P C 2
C6B C 0.303(3) 0.616(3) 0.0704(17) 0.099(3) Uani 0.25 1 d D U P A 2
H6B H 0.380(4) 0.544(5) 0.080(6) 0.17(16) Uiso 0.25 1 d D . P D 2
C7B C 0.201(3) 0.573(3) 0.041(2) 0.100(3) Uani 0.25 1 d D U P A 2
H7BA H 0.216989 0.562732 -0.036523 0.17(14) Uiso 0.25 1 d DR . P A 2
H7BB H 0.122699 0.640992 0.032687 0.16(15) Uiso 0.25 1 d DR . P A 2
H7BC H 0.187389 0.491902 0.102367 0.00(3) Uiso 0.25 1 d DR . P A 2
C8B C 0.332(5) 0.724(4) -0.044(2) 0.102(4) Uani 0.25 1 d D U P A 2
H8BA H 0.28(2) 0.805(5) -0.047(14) 2(6) Uiso 0.25 1 d D . P E 2
H8BB H 0.32(2) 0.706(14) -0.115(4) 0.11(9) Uiso 0.25 1 d D . P F 2
H8BC H 0.420(10) 0.73(2) -0.037(12) 2(6) Uiso 0.25 1 d D . P G 2
O1S O 0.1069(19) 0.520(2) 0.1135(19) 0.099(6) Uiso 0.25 1 d D . P H -1
H1S H 0.181258 0.475835 0.127835 0.148 Uiso 0.25 1 d R . P H -1
C2S C 0.054(3) 0.510(4) 0.009(3) 0.130(14) Uiso 0.25 1 d D . P H -1
H2S H 0.084263 0.586725 -0.046278 0.156 Uiso 0.25 1 calc R . P H -1
C3S C 0.139(3) 0.429(5) -0.041(4) 0.166(18) Uiso 0.25 1 d D . P H -1
H3SA H 0.220765 0.453387 -0.052718 0.249 Uiso 0.25 1 calc GR . P H -1
H3SB H 0.104472 0.440562 -0.119010 0.249 Uiso 0.25 1 calc GR . P H -1
H3SC H 0.150440 0.339313 0.014279 0.249 Uiso 0.25 1 calc GR . P H -1
C4S C -0.076(3) 0.578(4) -0.026(3) 0.125(12) Uiso 0.25 1 d D . P H -1
H4SA H -0.131985 0.536701 0.034600 0.188 Uiso 0.25 1 calc GR . P H -1
H4SB H -0.096100 0.577420 -0.104554 0.188 Uiso 0.25 1 calc GR . P H -1
H4SC H -0.086503 0.667647 -0.033618 0.188 Uiso 0.25 1 calc GR . P H -1


_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 2.7183(10) . ?
U1 Cl2 2.6698(12) . ?
U1 O72A 2.340(3) 2_666 ?
U1 O1 2.482(3) . ?
U1 O71B 2.309(3) . ?
U1 O71A 2.299(3) . ?
U1 O72B 2.340(3) 2_666 ?
U1 O5A 2.515(5) . ?
U1 O5B 2.475(13) . ?
O72A C2AA 1.269(4) . ?
O1 H1 0.848(9) . ?
O1 C2 1.449(5) . ?
O71B C3AA 1.262(5) . ?
O71A C2AA 1.266(5) . ?
O72B C3AA 1.252(4) . ?
C3AA C1B 1.486(5) . ?
C2AA C1A 1.483(5) . ?
C1A C2A 1.384(5) . ?
C1A C0AA 1.393(6) . ?
C1B C1AA 1.398(6) . ?
C1B C2B 1.372(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.391(6) . ?
C0AA H0AA 0.9300 . ?
C0AA C5A 1.392(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.366(7) . ?
C4A C3A 1.377(7) . ?
C5A H5A 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C5B 1.373(7) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.376(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.506(7) . ?
C2 C4 1.466(9) . ?
C3A H3A 0.9300 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.372(7) . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.388(9) . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C3B H3BA 0.9300 . ?
O5A H5AA 0.853(10) . ?
O5A C6A 1.451(10) . ?
C6A H6A 0.9800 . ?
C6A C8A 1.435(12) . ?
C6A C7A 1.470(13) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
O5B H5BA 0.850(10) . ?
O5B C6B 1.418(17) . ?
C6B H6B 0.995(19) . ?
C6B C7B 1.402(17) . ?
C6B C8B 1.50(2) . ?
C7B H7BA 0.9674 . ?
C7B H7BB 0.9697 . ?
C7B H7BC 0.9614 . ?
C8B H8BA 0.957(19) . ?
C8B H8BB 0.955(19) . ?
C8B H8BC 0.957(19) . ?
O1S H1S 0.8199 . ?
O1S C2S 1.430(18) . ?
C2S H2S 0.9800 . ?
C2S C3S 1.40(2) . ?
C2S C4S 1.42(2) . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?

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 103.18(4) . . ?
O72A U1 Cl1 142.56(8) 2_666 . ?
O72A U1 Cl2 82.33(8) 2_666 . ?
O72A U1 O1 75.09(10) 2_666 . ?
O72A U1 O5A 144.16(16) 2_666 . ?
O72A U1 O5B 136.0(6) 2_666 . ?
O1 U1 Cl1 71.04(7) . . ?
O1 U1 Cl2 74.53(8) . . ?
O1 U1 O5A 121.0(2) . . ?
O71B U1 Cl1 81.83(8) . . ?
O71B U1 Cl2 145.13(9) . . ?
O71B U1 O72A 74.22(11) . 2_666 ?
O71B U1 O1 74.72(11) . . ?
O71B U1 O72B 115.98(11) . 2_666 ?
O71B U1 O5A 138.34(19) . . ?
O71B U1 O5B 142.3(10) . . ?
O71A U1 Cl1 82.69(7) . . ?
O71A U1 Cl2 142.13(9) . . ?
O71A U1 O72A 115.68(10) . 2_666 ?
O71A U1 O1 140.28(10) . . ?
O71A U1 O71B 72.44(12) . . ?
O71A U1 O72B 73.77(10) . 2_666 ?
O71A U1 O5A 73.9(2) . . ?
O71A U1 O5B 73.2(11) . . ?
O72B U1 Cl1 143.26(9) 2_666 . ?
O72B U1 Cl2 80.63(8) 2_666 . ?
O72B U1 O72A 74.04(11) 2_666 2_666 ?
O72B U1 O1 142.44(10) 2_666 . ?
O72B U1 O5A 76.38(17) 2_666 . ?
O72B U1 O5B 67.5(7) 2_666 . ?
O5A U1 Cl1 70.14(14) . . ?
O5A U1 Cl2 73.2(2) . . ?
O5B U1 Cl1 79.0(6) . . ?
O5B U1 Cl2 71.4(10) . . ?
O5B U1 O1 127.3(10) . . ?
C2AA O72A U1 139.0(2) . 2_666 ?
U1 O1 H1 118.1(13) . . ?
C2 O1 U1 132.6(2) . . ?
C2 O1 H1 109.0(13) . . ?
C3AA O71B U1 157.2(3) . . ?
C2AA O71A U1 158.8(3) . . ?
C3AA O72B U1 141.0(3) . 2_666 ?
O71B C3AA C1B 117.6(3) . . ?
O72B C3AA O71B 124.3(4) . . ?
O72B C3AA C1B 118.1(4) . . ?
O72A C2AA C1A 118.9(3) . . ?
O71A C2AA O72A 122.6(3) . . ?
O71A C2AA C1A 118.5(3) . . ?
C2A C1A C2AA 120.2(3) . . ?
C2A C1A C0AA 119.8(4) . . ?
C0AA C1A C2AA 119.9(4) . . ?
C1AA C1B C3AA 120.5(3) . . ?
C2B C1B C3AA 119.8(4) . . ?
C2B C1B C1AA 119.7(4) . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.1(4) . . ?
C3A C2A H2A 120.0 . . ?
C1A C0AA H0AA 120.3 . . ?
C5A C0AA C1A 119.3(4) . . ?
C5A C0AA H0AA 120.3 . . ?
C5A C4A H4A 119.7 . . ?
C5A C4A C3A 120.7(4) . . ?
C3A C4A H4A 119.7 . . ?
C0AA C5A H5A 119.8 . . ?
C4A C5A C0AA 120.4(4) . . ?
C4A C5A H5A 119.8 . . ?
C1B C1AA H1AA 120.1 . . ?
C5B C1AA C1B 119.8(4) . . ?
C5B C1AA H1AA 120.1 . . ?
C1AA C5B H5B 119.9 . . ?
C1AA C5B C4B 120.1(5) . . ?
C4B C5B H5B 119.9 . . ?
O1 C2 H2 108.0 . . ?
O1 C2 C3 109.9(4) . . ?
O1 C2 C4 110.3(5) . . ?
C3 C2 H2 108.0 . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C3 112.6(5) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A C2A 119.7(4) . . ?
C4A C3A H3A 120.2 . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B C1B 120.2(5) . . ?
C3B C2B H2B 119.9 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C5B C4B H4B 120.1 . . ?
C5B C4B C3B 119.8(5) . . ?
C3B C4B H4B 120.1 . . ?
C2 C4 H4C 109.5 . . ?
C2 C4 H4D 109.5 . . ?
C2 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C2B C3B C4B 120.1(5) . . ?
C2B C3B H3BA 119.9 . . ?
C4B C3B H3BA 119.9 . . ?
U1 O5A H5AA 112.4(16) . . ?
C6A O5A U1 135.7(5) . . ?
C6A O5A H5AA 104.9(17) . . ?
O5A C6A H6A 106.5 . . ?
O5A C6A C7A 113.1(9) . . ?
C8A C6A O5A 112.9(10) . . ?
C8A C6A H6A 106.5 . . ?
C8A C6A C7A 111.0(10) . . ?
C7A C6A H6A 106.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C7A H7AA 109.4 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
U1 O5B H5BA 94.8(17) . . ?
C6B O5B U1 154(2) . . ?
C6B O5B H5BA 107(2) . . ?
O5B C6B H6B 105(3) . . ?
O5B C6B C8B 108.6(18) . . ?
C7B C6B O5B 126(2) . . ?
C7B C6B H6B 105(3) . . ?
C7B C6B C8B 108.0(18) . . ?
C8B C6B H6B 102(3) . . ?
C6B C7B H7BA 108.5 . . ?
C6B C7B H7BB 107.6 . . ?
C6B C7B H7BC 114.2 . . ?
H7BA C7B H7BB 109.2 . . ?
H7BA C7B H7BC 108.7 . . ?
H7BB C7B H7BC 108.6 . . ?
C6B C8B H8BA 108(4) . . ?
C6B C8B H8BB 109(4) . . ?
C6B C8B H8BC 108(4) . . ?
H8BA C8B H8BB 111(4) . . ?
H8BA C8B H8BC 111(4) . . ?
H8BB C8B H8BC 111(4) . . ?
C2S O1S H1S 109.7 . . ?
O1S C2S H2S 89.6 . . ?
C3S C2S O1S 114(2) . . ?
C3S C2S H2S 89.7 . . ?
C3S C2S C4S 129(3) . . ?
C4S C2S O1S 117(2) . . ?
C4S C2S H2S 89.2 . . ?
C2S C3S H3SA 108.9 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 110.1 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C4S H4SA 110.7 . . ?
C2S C4S H4SB 109.1 . . ?
C2S C4S H4SC 108.6 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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 O72A C2AA O71A 13.1(7) 2_666 . . . ?
U1 O72A C2AA C1A -166.0(3) 2_666 . . . ?
U1 O1 C2 C3 121.2(4) . . . . ?
U1 O1 C2 C4 -114.1(5) . . . . ?
U1 O71B C3AA O72B 20.5(9) . . . . ?
U1 O71B C3AA C1B -159.6(5) . . . . ?
U1 O71A C2AA O72A -38.4(10) . . . . ?
U1 O71A C2AA C1A 140.6(6) . . . . ?
U1 O72B C3AA O71B -0.3(7) 2_666 . . . ?
U1 O72B C3AA C1B 179.8(3) 2_666 . . . ?
U1 O5A C6A C8A 108.4(11) . . . . ?
U1 O5A C6A C7A -124.6(10) . . . . ?
U1 O5B C6B C7B 53(7) . . . . ?
U1 O5B C6B C8B -177(5) . . . . ?
O72A C2AA C1A C2A 168.3(4) . . . . ?
O72A C2AA C1A C0AA -9.8(6) . . . . ?
O71B C3AA C1B C1AA -166.7(4) . . . . ?
O71B C3AA C1B C2B 14.6(6) . . . . ?
O71A C2AA C1A C2A -10.8(6) . . . . ?
O71A C2AA C1A C0AA 171.1(4) . . . . ?
O72B C3AA C1B C1AA 13.2(6) . . . . ?
O72B C3AA C1B C2B -165.6(4) . . . . ?
C3AA C1B C1AA C5B 178.7(4) . . . . ?
C3AA C1B C2B C3B 177.5(6) . . . . ?
C2AA C1A C2A C3A -176.6(4) . . . . ?
C2AA C1A C0AA C5A 178.1(4) . . . . ?
C1A C2A C3A C4A -1.2(8) . . . . ?
C1A C0AA C5A C4A -1.9(8) . . . . ?
C1B C1AA C5B C4B 3.4(9) . . . . ?
C1B C2B C3B C4B 4.2(11) . . . . ?
C2A C1A C0AA C5A 0.0(7) . . . . ?
C0AA C1A C2A C3A 1.5(7) . . . . ?
C5A C4A C3A C2A -0.7(9) . . . . ?
C1AA C1B C2B C3B -1.2(9) . . . . ?
C1AA C5B C4B C3B -0.4(12) . . . . ?
C5B C4B C3B C2B -3.4(13) . . . . ?
C3A C4A C5A C0AA 2.3(9) . . . . ?
C2B C1B C1AA C5B -2.6(7) . . . . ?

_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_996tetrai4m_a
_database_code_depnum_ccdc_archive 'CCDC 1822436'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H148 Cl42 O76 U38'
_chemical_formula_sum            'C60 H148 Cl42 O76 U38'
_chemical_formula_weight         12619.81
_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           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   19.6962(7)
_cell_length_b                   19.6962(7)
_cell_length_c                   29.9535(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11620.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    299.43
_cell_measurement_theta_max      28.070
_cell_measurement_theta_min      2.287
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    26.904
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.5285.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             10652
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            47568
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      299.43
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3990
_reflns_number_total             7301
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         3.030
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.017
_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)+(0.0279P)²+91.8596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1SA-H1SA
 0.85 with sigma of 0.01
 O1SB-H1SB
 0.85 with sigma of 0.01
 C2SA-H1SA
 1.952929 with sigma of 0.02
 U2-H1SA
 2.922887 with sigma of 0.02
 C2SB-H1SB
 1.97052 with sigma of 0.02
 U3-H1SB
 2.896145 with sigma of 0.02
3. Others
 Fixed Sof: H2SC(0.5) C3SC(0.5) H3SG(0.5) H3SH(0.5) H3SI(0.5) C5SC(0.5)
 H5SA(0.5) H5SB(0.5) H5SC(0.5) C4SC(0.5) H4SD(0.5) H4SE(0.5) H4SF(0.5)
 C6SC(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
4.a Ternary CH refined with riding coordinates:
 C2SB(H2SB), C2SA(H2SA), C2SC(H2SC)
4.b Idealised Me refined as rotating group:
 C4SA(H4SA,H4SB,H4SC), C3SA(H3SA,H3SB,H3SC), C3SB(H3SD,H3SE,H3SF), C3SC(H3SG,
 H3SH,H3SI), C5SC(H5SA,H5SB,H5SC), C4SC(H4SD,H4SE,H4SF), C6SC(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   mixed
_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
U7 U 0.500000 0.500000 0.59195(2) 0.01537(17) Uani 1 4 d S T P . .
U6 U 0.46015(2) 0.63228(2) 0.500000 0.01501(12) Uani 1 2 d S T P . .
U4 U 0.59480(2) 0.67440(2) 0.59281(2) 0.01925(11) Uani 1 1 d . . . . .
U5 U 0.63704(2) 0.54017(2) 0.67960(2) 0.02332(11) Uani 1 1 d . . . . .
U1 U 0.72022(3) 0.71486(3) 0.500000 0.02323(14) Uani 1 2 d S T P . .
U2 U 0.75927(2) 0.57726(2) 0.59339(2) 0.02298(11) Uani 1 1 d D . . . .
U3 U 0.55864(3) 0.79957(3) 0.500000 0.02298(14) Uani 1 2 d DS T P . .
Cl1 Cl 0.80278(14) 0.71180(14) 0.57811(9) 0.0409(7) Uani 1 1 d . . . . .
O4 O 0.6382(3) 0.7539(3) 0.5429(2) 0.0243(16) Uani 1 1 d . . . . .
O1 O 0.6796(3) 0.6258(3) 0.54539(19) 0.0197(16) Uani 1 1 d . . . . .
O5 O 0.7158(3) 0.4958(3) 0.63472(19) 0.0245(16) Uani 1 1 d . . . . .
O2 O 0.6778(3) 0.6210(3) 0.6346(2) 0.0221(16) Uani 1 1 d . . . . .
O1SA O 0.8317(4) 0.5994(4) 0.6574(2) 0.046(2) Uani 1 1 d D . . . .
H1SA H 0.813(2) 0.594(6) 0.6830(4) 0.068 Uiso 1 1 d DR . . . .
C2SB C 0.6195(10) 0.9742(8) 0.500000 0.054(5) Uani 1 2 d DS T P . .
H2SB H 0.570543 0.983235 0.500000 0.064 Uiso 1 2 calc RS T P . .
Cl7 Cl 0.500000 0.500000 0.72186(16) 0.0350(13) Uani 1 4 d S T P . .
Cl4 Cl 0.51212(15) 0.87006(14) 0.57745(10) 0.0404(7) Uani 1 1 d . . . . .
Cl6 Cl 0.64906(16) 0.41760(15) 0.72836(9) 0.0457(8) Uani 1 1 d . . . . .
Cl5 Cl 0.74149(15) 0.56679(17) 0.73595(10) 0.0506(8) Uani 1 1 d . . . . .
Cl3 Cl 0.7722(2) 0.8417(2) 0.500000 0.0552(12) Uani 1 2 d S T P . .
O6 O 0.4135(3) 0.5464(3) 0.54590(18) 0.0162(14) Uani 1 1 d . . . . .
O3 O 0.5465(3) 0.5844(3) 0.6369(2) 0.0255(16) Uani 1 1 d . . . . .
O1AA O 0.5072(3) 0.7190(3) 0.45504(18) 0.0184(15) Uani 1 1 d . . . . .
O1SC O 0.6401(5) 0.7660(4) 0.6391(3) 0.077(3) Uani 1 1 d . . . . .
C2SA C 0.9029(6) 0.6214(8) 0.6635(5) 0.070(4) Uani 1 1 d D . . . .
H2SA H 0.923607 0.628603 0.634092 0.084 Uiso 1 1 calc R . . . .
C4SA C 0.9027(9) 0.6870(8) 0.6887(6) 0.108(6) Uani 1 1 d . . . . .
H4SA H 0.869579 0.717027 0.675943 0.161 Uiso 1 1 calc GR . . . .
H4SB H 0.946858 0.707537 0.686805 0.161 Uiso 1 1 calc GR . . . .
H4SC H 0.891721 0.678506 0.719366 0.161 Uiso 1 1 calc GR . . . .
C3SA C 0.9400(9) 0.5697(10) 0.6868(7) 0.142(9) Uani 1 1 d . . . . .
H3SA H 0.923784 0.566601 0.716972 0.212 Uiso 1 1 calc GR . . . .
H3SB H 0.987430 0.581002 0.687006 0.212 Uiso 1 1 calc GR . . . .
H3SC H 0.933694 0.526835 0.672107 0.212 Uiso 1 1 calc GR . . . .
O1SB O 0.6300(5) 0.8989(5) 0.500000 0.038(3) Uani 1 2 d DS T P . .
H1SB H 0.6728(6) 0.8906(11) 0.500000 0.057 Uiso 1 2 d DRS T P . .
Cl2 Cl 0.81981(18) 0.59527(19) 0.500000 0.0324(9) Uani 1 2 d S T P . .
C3SB C 0.6489(9) 1.0022(7) 0.4580(5) 0.103(6) Uani 1 1 d . . . . .
H3SD H 0.697092 0.994838 0.457767 0.154 Uiso 1 1 calc GR . . . .
H3SE H 0.639758 1.049997 0.456275 0.154 Uiso 1 1 calc GR . . . .
H3SF H 0.628823 0.979736 0.432761 0.154 Uiso 1 1 calc GR . . . .
C2SC C 0.6783(15) 0.8054(11) 0.6582(9) 0.199(15) Uani 1 1 d . . . . .
H2SC H 0.713939 0.822031 0.638098 0.239 Uiso 0.5 1 calc R . . A 1
C3SC C 0.713(2) 0.765(2) 0.7051(14) 0.134(17) Uiso 0.5 1 d . . . B 1
H3SG H 0.677483 0.756291 0.726408 0.201 Uiso 0.5 1 calc GR . . B 1
H3SH H 0.746636 0.793754 0.718373 0.201 Uiso 0.5 1 calc GR . . B 1
H3SI H 0.733274 0.722886 0.696229 0.201 Uiso 0.5 1 calc GR . . B 1
C5SC C 0.7354(16) 0.7849(16) 0.6866(11) 0.070(9) Uiso 0.5 1 d . . . B 2
H5SA H 0.735991 0.736307 0.689272 0.105 Uiso 0.5 1 calc GR . . B 2
H5SB H 0.730405 0.804860 0.715609 0.105 Uiso 0.5 1 calc GR . . B 2
H5SC H 0.777200 0.799976 0.673395 0.105 Uiso 0.5 1 calc GR . . B 2
C4SC C 0.6328(18) 0.8656(18) 0.6762(12) 0.099(12) Uiso 0.5 1 d . . . B 1
H4SD H 0.610650 0.887598 0.651616 0.149 Uiso 0.5 1 calc GR . . B 1
H4SE H 0.660862 0.897797 0.691667 0.149 Uiso 0.5 1 calc GR . . B 1
H4SF H 0.599253 0.847913 0.696360 0.149 Uiso 0.5 1 calc GR . . B 1
C6SC C 0.6777(19) 0.8793(18) 0.6529(12) 0.100(12) Uiso 0.5 1 d . . . B 2
H6SA H 0.721574 0.894441 0.643096 0.149 Uiso 0.5 1 calc GR . . B 2
H6SB H 0.666932 0.900240 0.680960 0.149 Uiso 0.5 1 calc GR . . B 2
H6SC H 0.644137 0.891792 0.631124 0.149 Uiso 0.5 1 calc GR . . B 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
U7 U5 3.8477(6) 2_665 ?
U7 U5 3.8477(6) 4_565 ?
U7 U5 3.8477(6) 3_655 ?
U7 U5 3.8477(6) . ?
U7 O6 2.376(5) 3_655 ?
U7 O6 2.376(5) . ?
U7 O6 2.376(5) 2_665 ?
U7 O6 2.376(5) 4_565 ?
U7 O3 2.328(6) . ?
U7 O3 2.328(6) 3_655 ?
U7 O3 2.328(6) 4_565 ?
U7 O3 2.328(6) 2_665 ?
U6 U6 3.8482(7) 3_655 ?
U6 U2 3.8241(5) 3_655 ?
U6 U2 3.8241(5) 12_656 ?
U6 U3 3.8235(7) . ?
U6 O1 2.362(6) 3_655 ?
U6 O1 2.362(6) 12_656 ?
U6 O6 2.365(6) 10_556 ?
U6 O6 2.364(5) 11_566 ?
U6 O6 2.365(6) . ?
U6 O6 2.364(5) 4_565 ?
U6 O1AA 2.364(6) . ?
U6 O1AA 2.363(6) 10_556 ?
U4 U5 3.7905(5) 3_655 ?
U4 U2 3.7787(5) 3_655 ?
U4 U2 3.7623(5) . ?
U4 U3 3.7832(5) . ?
U4 O4 2.328(6) . ?
U4 O1 2.392(6) . ?
U4 O5 2.330(6) 3_655 ?
U4 O2 2.312(6) . ?
U4 O6 2.424(6) 4_565 ?
U4 O3 2.407(6) . ?
U4 O1AA 2.409(6) 10_556 ?
U4 O1SC 2.445(8) . ?
U5 U2 3.6053(5) . ?
U5 O5 2.231(6) . ?
U5 O2 2.236(6) . ?
U5 Cl7 3.084(2) . ?
U5 Cl6 2.831(3) . ?
U5 Cl6 2.809(3) 3_655 ?
U5 Cl5 2.712(3) . ?
U5 O3 2.362(6) . ?
U5 O3 2.371(6) 4_565 ?
U1 U3 3.5932(8) . ?
U1 Cl1 2.850(3) . ?
U1 Cl1 2.850(3) 10_556 ?
U1 O4 2.202(6) 10_556 ?
U1 O4 2.202(6) . ?
U1 O1 2.360(6) 10_556 ?
U1 O1 2.360(6) . ?
U1 Cl3 2.699(4) . ?
U1 Cl2 3.065(4) . ?
U2 Cl1 2.823(3) . ?
U2 O1 2.333(6) . ?
U2 O5 2.199(6) . ?
U2 O2 2.200(6) . ?
U2 O1SA 2.430(7) . ?
U2 Cl4 2.844(3) 4_565 ?
U2 O1AA 2.345(6) 11_566 ?
U2 Cl2 3.0615(15) . ?
U3 O4 2.217(6) . ?
U3 O4 2.217(6) 10_556 ?
U3 Cl4 2.855(3) 10_556 ?
U3 Cl4 2.855(3) . ?
U3 O1AA 2.315(6) . ?
U3 O1AA 2.315(6) 10_556 ?
U3 O1SB 2.409(9) . ?
U3 Cl2 3.057(4) 3_655 ?
O1SA H1SA 0.855(9) . ?
O1SA C2SA 1.479(13) . ?
C2SB H2SB 0.9800 . ?
C2SB O1SB 1.498(17) . ?
C2SB C3SB 1.492(16) 10_556 ?
C2SB C3SB 1.492(16) . ?
O1SC C2SC 1.22(2) . ?
C2SA H2SA 0.9800 . ?
C2SA C4SA 1.496(19) . ?
C2SA C3SA 1.44(2) . ?
C4SA H4SA 0.9600 . ?
C4SA H4SB 0.9600 . ?
C4SA H4SC 0.9600 . ?
C3SA H3SA 0.9600 . ?
C3SA H3SB 0.9600 . ?
C3SA H3SC 0.9600 . ?
O1SB H1SB 0.858(10) . ?
C3SB H3SD 0.9600 . ?
C3SB H3SE 0.9600 . ?
C3SB H3SF 0.9600 . ?
C2SC H2SC 0.9800 . ?
C2SC C3SC 1.75(5) . ?
C2SC C5SC 1.47(3) . ?
C2SC C4SC 1.58(4) . ?
C2SC C6SC 1.46(4) . ?
C3SC H3SG 0.9600 . ?
C3SC H3SH 0.9600 . ?
C3SC H3SI 0.9600 . ?
C5SC H5SA 0.9600 . ?
C5SC H5SB 0.9600 . ?
C5SC H5SC 0.9600 . ?
C4SC H4SD 0.9600 . ?
C4SC H4SE 0.9600 . ?
C4SC H4SF 0.9600 . ?
C6SC H6SA 0.9600 . ?
C6SC H6SB 0.9600 . ?
C6SC H6SC 0.9600 . ?

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
U5 U7 U5 62.249(10) 4_565 2_665 ?
U5 U7 U5 62.249(10) 3_655 2_665 ?
U5 U7 U5 93.943(18) . 2_665 ?
U5 U7 U5 62.250(10) . 4_565 ?
U5 U7 U5 93.942(18) 3_655 4_565 ?
U5 U7 U5 62.249(10) . 3_655 ?
O6 U7 U5 145.12(13) . . ?
O6 U7 U5 145.12(13) 2_665 2_665 ?
O6 U7 U5 88.78(13) 2_665 4_565 ?
O6 U7 U5 144.46(13) 3_655 . ?
O6 U7 U5 88.40(13) 3_655 4_565 ?
O6 U7 U5 88.78(13) 4_565 . ?
O6 U7 U5 88.78(13) 3_655 2_665 ?
O6 U7 U5 88.40(13) 2_665 . ?
O6 U7 U5 144.46(13) . 4_565 ?
O6 U7 U5 88.78(13) . 3_655 ?
O6 U7 U5 144.46(13) 4_565 2_665 ?
O6 U7 U5 145.12(13) 3_655 3_655 ?
O6 U7 U5 88.40(13) . 2_665 ?
O6 U7 U5 88.40(13) 4_565 3_655 ?
O6 U7 U5 144.46(14) 2_665 3_655 ?
O6 U7 U5 145.12(13) 4_565 4_565 ?
O6 U7 O6 109.0(3) 3_655 4_565 ?
O6 U7 O6 70.30(13) . 3_655 ?
O6 U7 O6 70.30(13) . 4_565 ?
O6 U7 O6 109.0(3) . 2_665 ?
O6 U7 O6 70.30(13) 4_565 2_665 ?
O6 U7 O6 70.30(13) 3_655 2_665 ?
O3 U7 U5 91.46(15) 3_655 . ?
O3 U7 U5 91.46(15) 2_665 3_655 ?
O3 U7 U5 91.60(15) 2_665 . ?
O3 U7 U5 35.15(15) . . ?
O3 U7 U5 91.46(15) . 4_565 ?
O3 U7 U5 91.60(15) 4_565 3_655 ?
O3 U7 U5 91.60(15) . 2_665 ?
O3 U7 U5 35.15(15) 4_565 4_565 ?
O3 U7 U5 35.15(15) 3_655 3_655 ?
O3 U7 U5 91.46(15) 4_565 2_665 ?
O3 U7 U5 35.39(15) 4_565 . ?
O3 U7 U5 35.15(15) 2_665 2_665 ?
O3 U7 U5 35.39(15) 3_655 2_665 ?
O3 U7 U5 35.39(15) 2_665 4_565 ?
O3 U7 U5 91.60(15) 3_655 4_565 ?
O3 U7 U5 35.39(15) . 3_655 ?
O3 U7 O6 70.9(2) 4_565 2_665 ?
O3 U7 O6 109.2(2) 4_565 3_655 ?
O3 U7 O6 110.1(2) 4_565 4_565 ?
O3 U7 O6 110.1(2) 2_665 2_665 ?
O3 U7 O6 110.1(2) 3_655 3_655 ?
O3 U7 O6 179.5(2) 3_655 2_665 ?
O3 U7 O6 70.9(2) . 4_565 ?
O3 U7 O6 109.2(2) . 2_665 ?
O3 U7 O6 70.9(2) 2_665 3_655 ?
O3 U7 O6 179.5(2) 4_565 . ?
O3 U7 O6 179.5(2) . 3_655 ?
O3 U7 O6 109.2(2) 2_665 . ?
O3 U7 O6 109.2(2) 3_655 4_565 ?
O3 U7 O6 70.9(2) 3_655 . ?
O3 U7 O6 110.1(2) . . ?
O3 U7 O6 179.5(2) 2_665 4_565 ?
O3 U7 O3 70.44(15) 3_655 . ?
O3 U7 O3 109.3(3) 4_565 3_655 ?
O3 U7 O3 109.3(3) 2_665 . ?
O3 U7 O3 70.44(15) 2_665 3_655 ?
O3 U7 O3 70.43(15) 4_565 . ?
O3 U7 O3 70.44(15) 4_565 2_665 ?
U2 U6 U6 119.016(13) 3_655 3_655 ?
U2 U6 U6 119.015(13) 12_656 3_655 ?
U2 U6 U2 94.027(16) 3_655 12_656 ?
U3 U6 U6 177.748(18) . 3_655 ?
U3 U6 U2 62.235(10) . 12_656 ?
U3 U6 U2 62.235(10) . 3_655 ?
O1 U6 U6 90.48(14) 12_656 3_655 ?
O1 U6 U6 90.48(14) 3_655 3_655 ?
O1 U6 U2 35.22(14) 3_655 3_655 ?
O1 U6 U2 91.44(14) 3_655 12_656 ?
O1 U6 U2 35.22(14) 12_656 12_656 ?
O1 U6 U2 91.44(14) 12_656 3_655 ?
O1 U6 U3 91.36(14) 3_655 . ?
O1 U6 U3 91.36(14) 12_656 . ?
O1 U6 O1 70.3(3) 12_656 3_655 ?
O1 U6 O6 179.2(2) 12_656 4_565 ?
O1 U6 O6 109.74(19) 12_656 . ?
O1 U6 O6 70.66(19) 12_656 10_556 ?
O1 U6 O6 109.74(19) 3_655 10_556 ?
O1 U6 O6 109.31(19) 3_655 4_565 ?
O1 U6 O6 70.66(19) 3_655 . ?
O1 U6 O6 179.2(2) 3_655 11_566 ?
O1 U6 O6 109.31(19) 12_656 11_566 ?
O1 U6 O1AA 108.9(2) 12_656 10_556 ?
O1 U6 O1AA 108.9(2) 3_655 . ?
O1 U6 O1AA 70.6(2) 3_655 10_556 ?
O1 U6 O1AA 70.6(2) 12_656 . ?
O6 U6 U6 90.25(14) 4_565 3_655 ?
O6 U6 U6 35.54(13) 10_556 3_655 ?
O6 U6 U6 90.25(14) 11_566 3_655 ?
O6 U6 U6 35.54(13) . 3_655 ?
O6 U6 U2 87.85(13) 11_566 12_656 ?
O6 U6 U2 144.87(13) 10_556 3_655 ?
O6 U6 U2 144.40(14) 4_565 12_656 ?
O6 U6 U2 88.13(13) 10_556 12_656 ?
O6 U6 U2 88.13(13) . 3_655 ?
O6 U6 U2 144.40(14) 11_566 3_655 ?
O6 U6 U2 87.85(13) 4_565 3_655 ?
O6 U6 U2 144.87(13) . 12_656 ?
O6 U6 U3 144.42(13) . . ?
O6 U6 U3 87.92(14) 11_566 . ?
O6 U6 U3 144.42(13) 10_556 . ?
O6 U6 U3 87.92(14) 4_565 . ?
O6 U6 O6 110.2(3) 11_566 . ?
O6 U6 O6 71.1(3) 4_565 11_566 ?
O6 U6 O6 70.7(3) 4_565 . ?
O6 U6 O6 110.2(3) 4_565 10_556 ?
O6 U6 O6 70.7(3) 11_566 10_556 ?
O6 U6 O6 71.1(3) 10_556 . ?
O1AA U6 U6 145.27(14) 10_556 3_655 ?
O1AA U6 U6 145.27(14) . 3_655 ?
O1AA U6 U2 91.13(14) 10_556 12_656 ?
O1AA U6 U2 91.13(14) . 3_655 ?
O1AA U6 U2 35.53(14) . 12_656 ?
O1AA U6 U2 35.53(14) 10_556 3_655 ?
O1AA U6 U3 34.79(14) 10_556 . ?
O1AA U6 U3 34.78(14) . . ?
O1AA U6 O6 179.19(19) 10_556 10_556 ?
O1AA U6 O6 70.27(19) 10_556 4_565 ?
O1AA U6 O6 179.19(19) . . ?
O1AA U6 O6 109.73(19) . 10_556 ?
O1AA U6 O6 108.97(19) . 4_565 ?
O1AA U6 O6 109.73(19) 10_556 . ?
O1AA U6 O6 70.27(19) . 11_566 ?
O1AA U6 O6 108.97(19) 10_556 11_566 ?
O1AA U6 O1AA 69.5(3) 10_556 . ?
U2 U4 U5 120.127(13) . 3_655 ?
U2 U4 U5 56.890(10) 3_655 3_655 ?
U2 U4 U2 175.651(14) . 3_655 ?
U2 U4 U3 63.020(11) 3_655 . ?
U2 U4 U3 119.794(14) . . ?
U3 U4 U5 119.901(14) . 3_655 ?
O4 U4 U5 145.98(15) . 3_655 ?
O4 U4 U2 91.65(15) . . ?
O4 U4 U2 92.00(15) . 3_655 ?
O4 U4 U3 32.73(15) . . ?
O4 U4 O1 68.4(2) . . ?
O4 U4 O5 113.1(2) . 3_655 ?
O4 U4 O6 104.60(19) . 4_565 ?
O4 U4 O3 173.3(2) . . ?
O4 U4 O1AA 68.6(2) . 10_556 ?
O4 U4 O1SC 74.6(3) . . ?
O1 U4 U5 144.99(14) . 3_655 ?
O1 U4 U2 143.68(14) . 3_655 ?
O1 U4 U2 36.70(14) . . ?
O1 U4 U3 87.47(14) . . ?
O1 U4 O6 69.16(19) . 4_565 ?
O1 U4 O3 107.9(2) . . ?
O1 U4 O1AA 107.02(19) . 10_556 ?
O1 U4 O1SC 112.2(3) . . ?
O5 U4 U5 32.96(15) 3_655 3_655 ?
O5 U4 U2 32.38(14) 3_655 3_655 ?
O5 U4 U2 146.64(14) 3_655 . ?
O5 U4 U3 91.36(15) 3_655 . ?
O5 U4 O1 174.2(2) 3_655 . ?
O5 U4 O6 105.1(2) 3_655 4_565 ?
O5 U4 O3 70.0(2) 3_655 . ?
O5 U4 O1AA 69.1(2) 3_655 10_556 ?
O5 U4 O1SC 73.5(3) 3_655 . ?
O2 U4 U5 92.09(15) . 3_655 ?
O2 U4 U2 146.40(15) . 3_655 ?
O2 U4 U2 32.57(15) . . ?
O2 U4 U3 145.82(15) . . ?
O2 U4 O4 113.2(2) . . ?
O2 U4 O1 69.2(2) . . ?
O2 U4 O5 114.2(2) . 3_655 ?
O2 U4 O6 105.5(2) . 4_565 ?
O2 U4 O3 69.4(2) . . ?
O2 U4 O1AA 173.9(2) . 10_556 ?
O2 U4 O1SC 76.7(3) . . ?
O6 U4 U5 89.05(13) 4_565 3_655 ?
O6 U4 U2 88.74(13) 4_565 . ?
O6 U4 U2 88.05(13) 4_565 3_655 ?
O6 U4 U3 88.01(13) 4_565 . ?
O6 U4 O1SC 177.8(3) 4_565 . ?
O3 U4 U5 37.16(15) . 3_655 ?
O3 U4 U2 87.91(14) . . ?
O3 U4 U2 88.19(14) . 3_655 ?
O3 U4 U3 143.98(15) . . ?
O3 U4 O6 68.73(19) . 4_565 ?
O3 U4 O1AA 108.2(2) . 10_556 ?
O3 U4 O1SC 112.1(3) . . ?
O1AA U4 U5 88.64(14) 10_556 3_655 ?
O1AA U4 U2 143.61(13) 10_556 . ?
O1AA U4 U2 36.77(13) 10_556 3_655 ?
O1AA U4 U3 35.96(14) 10_556 . ?
O1AA U4 O6 68.52(19) 10_556 4_565 ?
O1AA U4 O1SC 109.3(3) 10_556 . ?
O1SC U4 U5 90.6(3) . 3_655 ?
O1SC U4 U2 89.9(2) . 3_655 ?
O1SC U4 U2 93.4(2) . . ?
O1SC U4 U3 90.3(2) . . ?
U4 U5 U7 61.574(9) 4_565 . ?
U4 U5 U7 61.488(9) . . ?
U4 U5 U4 93.510(12) 4_565 . ?
U2 U5 U7 91.221(12) . . ?
U2 U5 U4 61.391(10) . 4_565 ?
U2 U5 U4 60.999(10) . . ?
O5 U5 U7 89.77(15) . . ?
O5 U5 U4 90.70(16) . . ?
O5 U5 U4 34.62(15) . 4_565 ?
O5 U5 U2 35.24(16) . . ?
O5 U5 O2 70.5(2) . . ?
O5 U5 Cl7 139.07(16) . . ?
O5 U5 Cl6 85.36(17) . . ?
O5 U5 Cl6 151.47(17) . 3_655 ?
O5 U5 Cl5 85.60(17) . . ?
O5 U5 O3 110.1(2) . . ?
O5 U5 O3 72.4(2) . 4_565 ?
O2 U5 U7 89.24(15) . . ?
O2 U5 U4 90.92(16) . 4_565 ?
O2 U5 U4 33.95(16) . . ?
O2 U5 U2 35.30(16) . . ?
O2 U5 Cl7 138.11(16) . . ?
O2 U5 Cl6 84.69(17) . 3_655 ?
O2 U5 Cl6 152.66(17) . . ?
O2 U5 Cl5 88.01(17) . . ?
O2 U5 O3 110.1(2) . 4_565 ?
O2 U5 O3 71.4(2) . . ?
Cl7 U5 U7 67.25(8) . . ?
Cl7 U5 U4 105.52(5) . . ?
Cl7 U5 U4 105.75(5) . 4_565 ?
Cl7 U5 U2 158.47(8) . . ?
Cl6 U5 U7 103.61(6) . . ?
Cl6 U5 U7 104.06(6) 3_655 . ?
Cl6 U5 U4 74.97(6) 3_655 . ?
Cl6 U5 U4 165.11(6) 3_655 4_565 ?
Cl6 U5 U4 74.90(6) . 4_565 ?
Cl6 U5 U4 164.66(6) . . ?
Cl6 U5 U2 118.26(7) 3_655 . ?
Cl6 U5 U2 119.10(7) . . ?
Cl6 U5 Cl7 69.34(8) 3_655 . ?
Cl6 U5 Cl7 69.07(7) . . ?
Cl6 U5 Cl6 114.51(13) 3_655 . ?
Cl5 U5 U7 175.20(7) . . ?
Cl5 U5 U4 114.53(7) . 4_565 ?
Cl5 U5 U4 117.21(7) . . ?
Cl5 U5 U2 84.26(7) . . ?
Cl5 U5 Cl7 117.26(10) . . ?
Cl5 U5 Cl6 77.32(9) . . ?
Cl5 U5 Cl6 79.60(9) . 3_655 ?
O3 U5 U7 34.58(15) . . ?
O3 U5 U7 34.66(15) 4_565 . ?
O3 U5 U4 37.57(15) . . ?
O3 U5 U4 92.07(15) 4_565 . ?
O3 U5 U4 37.82(15) 4_565 4_565 ?
O3 U5 U4 91.97(15) . 4_565 ?
O3 U5 U2 92.94(15) 4_565 . ?
O3 U5 U2 92.40(15) . . ?
O3 U5 Cl7 69.87(17) . . ?
O3 U5 Cl7 69.77(16) 4_565 . ?
O3 U5 Cl6 72.60(16) 4_565 . ?
O3 U5 Cl6 131.09(16) . . ?
O3 U5 Cl6 73.15(16) . 3_655 ?
O3 U5 Cl6 131.50(16) 4_565 3_655 ?
O3 U5 Cl5 143.73(17) 4_565 . ?
O3 U5 Cl5 146.98(17) . . ?
O3 U5 O3 69.1(3) . 4_565 ?
U4 U1 U6 61.393(10) . 11_566 ?
U4 U1 U6 61.393(10) 10_556 11_566 ?
U4 U1 U4 93.930(16) 10_556 . ?
U3 U1 U6 90.989(15) . 11_566 ?
U3 U1 U4 61.448(11) . . ?
U3 U1 U4 61.449(11) . 10_556 ?
Cl1 U1 U6 103.73(6) . 11_566 ?
Cl1 U1 U6 103.73(6) 10_556 11_566 ?
Cl1 U1 U4 76.47(6) 10_556 10_556 ?
Cl1 U1 U4 165.07(6) 10_556 . ?
Cl1 U1 U4 76.48(6) . . ?
Cl1 U1 U4 165.07(6) . 10_556 ?
Cl1 U1 U3 121.01(6) 10_556 . ?
Cl1 U1 U3 121.01(6) . . ?
Cl1 U1 Cl1 110.36(12) 10_556 . ?
Cl1 U1 Cl2 67.58(7) . . ?
Cl1 U1 Cl2 67.58(7) 10_556 . ?
O4 U1 U6 89.00(16) . 11_566 ?
O4 U1 U6 89.00(16) 10_556 11_566 ?
O4 U1 U4 91.32(16) 10_556 . ?
O4 U1 U4 33.94(16) . . ?
O4 U1 U4 91.32(16) . 10_556 ?
O4 U1 U4 33.94(16) 10_556 10_556 ?
O4 U1 U3 35.74(16) . . ?
O4 U1 U3 35.74(16) 10_556 . ?
O4 U1 Cl1 154.79(17) 10_556 . ?
O4 U1 Cl1 86.97(17) . . ?
O4 U1 Cl1 86.97(17) 10_556 10_556 ?
O4 U1 Cl1 154.79(17) . 10_556 ?
O4 U1 O4 71.4(3) 10_556 . ?
O4 U1 O1 110.3(2) 10_556 . ?
O4 U1 O1 71.0(2) . . ?
O4 U1 O1 110.3(2) . 10_556 ?
O4 U1 O1 71.0(2) 10_556 10_556 ?
O4 U1 Cl3 87.43(18) 10_556 . ?
O4 U1 Cl3 87.43(18) . . ?
O4 U1 Cl2 137.52(16) . . ?
O4 U1 Cl2 137.53(16) 10_556 . ?
O1 U1 U6 35.24(14) . 11_566 ?
O1 U1 U6 35.24(14) 10_556 11_566 ?
O1 U1 U4 37.13(14) 10_556 10_556 ?
O1 U1 U4 92.58(14) 10_556 . ?
O1 U1 U4 92.58(14) . 10_556 ?
O1 U1 U4 37.13(14) . . ?
O1 U1 U3 92.56(14) . . ?
O1 U1 U3 92.57(14) 10_556 . ?
O1 U1 Cl1 130.61(16) 10_556 . ?
O1 U1 Cl1 130.61(16) . 10_556 ?
O1 U1 Cl1 72.84(15) . . ?
O1 U1 Cl1 72.84(15) 10_556 10_556 ?
O1 U1 O1 70.4(3) 10_556 . ?
O1 U1 Cl3 144.76(14) . . ?
O1 U1 Cl3 144.76(14) 10_556 . ?
O1 U1 Cl2 69.25(15) . . ?
O1 U1 Cl2 69.25(15) 10_556 . ?
Cl3 U1 U6 175.60(10) . 11_566 ?
Cl3 U1 U4 116.11(6) . . ?
Cl3 U1 U4 116.11(6) . 10_556 ?
Cl3 U1 U3 84.61(10) . . ?
Cl3 U1 Cl1 78.65(8) . . ?
Cl3 U1 Cl1 78.65(8) . 10_556 ?
Cl3 U1 Cl2 117.93(12) . . ?
Cl2 U1 U6 66.46(7) . 11_566 ?
Cl2 U1 U4 104.75(4) . 10_556 ?
Cl2 U1 U4 104.75(4) . . ?
Cl2 U1 U3 157.45(7) . . ?
U4 U2 U6 62.259(10) 4_565 11_566 ?
U4 U2 U6 62.062(10) . 11_566 ?
U4 U2 U4 94.315(14) . 4_565 ?
U5 U2 U6 92.763(12) . 11_566 ?
U5 U2 U4 61.719(10) . 4_565 ?
U5 U2 U4 62.059(10) . . ?
Cl1 U2 U6 105.12(6) . 11_566 ?
Cl1 U2 U4 77.48(6) . . ?
Cl1 U2 U4 167.32(6) . 4_565 ?
Cl1 U2 U5 120.61(6) . . ?
Cl1 U2 Cl4 108.72(9) . 4_565 ?
Cl1 U2 Cl2 67.96(9) . . ?
O1 U2 U6 35.73(14) . 11_566 ?
O1 U2 U4 93.84(14) . 4_565 ?
O1 U2 U4 37.78(14) . . ?
O1 U2 U5 94.31(14) . . ?
O1 U2 Cl1 73.73(15) . . ?
O1 U2 O1SA 143.9(2) . . ?
O1 U2 Cl4 131.78(16) . 4_565 ?
O1 U2 O1AA 71.4(2) . 11_566 ?
O1 U2 Cl2 69.61(16) . . ?
O5 U2 U6 90.95(15) . 11_566 ?
O5 U2 U4 34.56(15) . 4_565 ?
O5 U2 U4 92.19(17) . . ?
O5 U2 U5 35.81(17) . . ?
O5 U2 Cl1 153.38(17) . . ?
O5 U2 O1 112.6(2) . . ?
O5 U2 O2 71.7(2) . . ?
O5 U2 O1SA 85.1(2) . . ?
O5 U2 Cl4 86.67(18) . 4_565 ?
O5 U2 O1AA 72.5(2) . 11_566 ?
O5 U2 Cl2 138.63(17) . . ?
O2 U2 U6 90.50(16) . 11_566 ?
O2 U2 U4 34.45(16) . . ?
O2 U2 U4 91.80(16) . 4_565 ?
O2 U2 U5 35.97(16) . . ?
O2 U2 Cl1 86.82(17) . . ?
O2 U2 O1 72.2(2) . . ?
O2 U2 O1SA 85.1(2) . . ?
O2 U2 Cl4 153.67(17) . 4_565 ?
O2 U2 O1AA 112.2(2) . 11_566 ?
O2 U2 Cl2 138.69(17) . . ?
O1SA U2 U6 174.86(17) . 11_566 ?
O1SA U2 U4 114.67(19) . . ?
O1SA U2 U4 115.1(2) . 4_565 ?
O1SA U2 U5 82.11(17) . . ?
O1SA U2 Cl1 77.3(2) . . ?
O1SA U2 Cl4 78.1(2) . 4_565 ?
O1SA U2 Cl2 118.16(18) . . ?
Cl4 U2 U6 105.05(6) 4_565 11_566 ?
Cl4 U2 U4 77.50(6) 4_565 4_565 ?
Cl4 U2 U4 167.07(6) 4_565 . ?
Cl4 U2 U5 120.48(6) 4_565 . ?
Cl4 U2 Cl2 67.63(9) 4_565 . ?
O1AA U2 U6 35.85(14) 11_566 11_566 ?
O1AA U2 U4 37.96(14) 11_566 4_565 ?
O1AA U2 U4 93.80(14) 11_566 . ?
O1AA U2 U5 94.22(14) 11_566 . ?
O1AA U2 Cl1 131.92(15) 11_566 . ?
O1AA U2 O1SA 144.5(2) 11_566 . ?
O1AA U2 Cl4 73.55(15) 11_566 4_565 ?
O1AA U2 Cl2 69.43(15) 11_566 . ?
Cl2 U2 U6 66.96(6) . 11_566 ?
Cl2 U2 U4 105.80(7) . . ?
Cl2 U2 U4 105.78(7) . 4_565 ?
Cl2 U2 U5 159.72(6) . . ?
U4 U3 U6 62.224(10) . . ?
U4 U3 U6 62.225(10) 10_556 . ?
U4 U3 U4 94.583(16) . 10_556 ?
U1 U3 U6 92.822(16) . . ?
U1 U3 U4 62.012(11) . . ?
U1 U3 U4 62.012(11) . 10_556 ?
O4 U3 U6 90.51(16) 10_556 . ?
O4 U3 U6 90.51(16) . . ?
O4 U3 U4 91.62(16) 10_556 . ?
O4 U3 U4 34.59(16) 10_556 10_556 ?
O4 U3 U4 91.62(16) . 10_556 ?
O4 U3 U4 34.59(16) . . ?
O4 U3 U1 35.47(16) . . ?
O4 U3 U1 35.46(16) 10_556 . ?
O4 U3 O4 70.8(3) 10_556 . ?
O4 U3 Cl4 87.33(17) 10_556 10_556 ?
O4 U3 Cl4 153.52(17) 10_556 . ?
O4 U3 Cl4 153.52(17) . 10_556 ?
O4 U3 Cl4 87.33(17) . . ?
O4 U3 O1AA 72.2(2) . 10_556 ?
O4 U3 O1AA 72.2(2) 10_556 . ?
O4 U3 O1AA 111.6(2) 10_556 10_556 ?
O4 U3 O1AA 111.6(2) . . ?
O4 U3 O1SB 85.3(2) 10_556 . ?
O4 U3 O1SB 85.3(2) . . ?
O4 U3 Cl2 138.91(16) 10_556 3_655 ?
O4 U3 Cl2 138.91(16) . 3_655 ?
Cl4 U3 U6 104.85(6) . . ?
Cl4 U3 U6 104.85(6) 10_556 . ?
Cl4 U3 U4 167.04(6) 10_556 . ?
Cl4 U3 U4 167.04(6) . 10_556 ?
Cl4 U3 U4 77.31(6) . . ?
Cl4 U3 U4 77.30(6) 10_556 10_556 ?
Cl4 U3 U1 120.67(6) 10_556 . ?
Cl4 U3 U1 120.67(6) . . ?
Cl4 U3 Cl4 108.71(12) 10_556 . ?
Cl4 U3 Cl2 67.56(7) . 3_655 ?
Cl4 U3 Cl2 67.56(7) 10_556 3_655 ?
O1AA U3 U6 35.62(14) 10_556 . ?
O1AA U3 U6 35.62(14) . . ?
O1AA U3 U4 37.66(14) . 10_556 ?
O1AA U3 U4 37.66(14) 10_556 . ?
O1AA U3 U4 93.62(14) . . ?
O1AA U3 U4 93.62(14) 10_556 10_556 ?
O1AA U3 U1 93.99(14) 10_556 . ?
O1AA U3 U1 93.99(14) . . ?
O1AA U3 Cl4 131.72(15) . . ?
O1AA U3 Cl4 73.75(15) 10_556 . ?
O1AA U3 Cl4 73.75(15) . 10_556 ?
O1AA U3 Cl4 131.72(15) 10_556 10_556 ?
O1AA U3 O1AA 71.1(3) . 10_556 ?
O1AA U3 O1SB 144.32(14) . . ?
O1AA U3 O1SB 144.32(14) 10_556 . ?
O1AA U3 Cl2 69.83(15) 10_556 3_655 ?
O1AA U3 Cl2 69.83(15) . 3_655 ?
O1SB U3 U6 174.8(2) . . ?
O1SB U3 U4 114.80(13) . . ?
O1SB U3 U4 114.80(13) . 10_556 ?
O1SB U3 U1 82.0(2) . . ?
O1SB U3 Cl4 78.01(14) . 10_556 ?
O1SB U3 Cl4 78.01(14) . . ?
O1SB U3 Cl2 118.2(2) . 3_655 ?
Cl2 U3 U6 67.00(7) 3_655 . ?
Cl2 U3 U4 105.76(4) 3_655 . ?
Cl2 U3 U4 105.76(4) 3_655 10_556 ?
Cl2 U3 U1 159.83(7) 3_655 . ?
U2 Cl1 U1 88.84(8) . . ?
U1 O4 U4 114.2(3) . . ?
U1 O4 U3 108.8(3) . . ?
U3 O4 U4 112.7(3) . . ?
U6 O1 U4 110.7(2) 11_566 . ?
U1 O1 U6 109.6(2) . 11_566 ?
U1 O1 U4 106.3(2) . . ?
U2 O1 U6 109.0(2) . 11_566 ?
U2 O1 U4 105.5(2) . . ?
U2 O1 U1 115.6(2) . . ?
U5 O5 U4 112.4(3) . 4_565 ?
U2 O5 U4 113.1(2) . 4_565 ?
U2 O5 U5 108.9(3) . . ?
U5 O2 U4 113.4(3) . . ?
U2 O2 U4 113.0(3) . . ?
U2 O2 U5 108.7(3) . . ?
U2 O1SA H1SA 115.7(15) . . ?
C2SA O1SA U2 134.9(7) . . ?
C2SA O1SA H1SA 109.4(16) . . ?
O1SB C2SB H2SB 108.4 . . ?
C3SB C2SB H2SB 108.4 . . ?
C3SB C2SB H2SB 108.4 10_556 . ?
C3SB C2SB O1SB 108.2(9) 10_556 . ?
C3SB C2SB O1SB 108.2(9) . . ?
C3SB C2SB C3SB 115.2(18) 10_556 . ?
U5 Cl7 U5 131.55(16) 2_665 . ?
U5 Cl7 U5 80.31(6) 3_655 . ?
U5 Cl7 U5 131.55(16) 4_565 3_655 ?
U5 Cl7 U5 80.31(6) 2_665 4_565 ?
U5 Cl7 U5 80.31(6) 2_665 3_655 ?
U5 Cl7 U5 80.31(6) 4_565 . ?
U2 Cl4 U3 87.82(7) 3_655 . ?
U5 Cl6 U5 89.70(8) 4_565 . ?
U7 O6 U4 109.1(2) . 3_655 ?
U6 O6 U7 109.5(2) . . ?
U6 O6 U7 109.5(2) 3_655 . ?
U6 O6 U6 108.9(2) 3_655 . ?
U6 O6 U4 110.3(2) 3_655 3_655 ?
U6 O6 U4 109.5(2) . 3_655 ?
U7 O3 U4 111.3(2) . . ?
U7 O3 U5 110.0(2) . 3_655 ?
U7 O3 U5 110.3(2) . . ?
U5 O3 U4 105.7(2) . . ?
U5 O3 U4 105.0(2) 3_655 . ?
U5 O3 U5 114.4(3) . 3_655 ?
U6 O1AA U4 110.9(2) . 10_556 ?
U2 O1AA U6 108.6(2) 12_656 . ?
U2 O1AA U4 105.3(2) 12_656 10_556 ?
U3 O1AA U6 109.6(2) . . ?
U3 O1AA U4 106.4(2) . 10_556 ?
U3 O1AA U2 116.0(2) . 12_656 ?
C2SC O1SC U4 163.3(16) . . ?
O1SA C2SA H2SA 109.2 . . ?
O1SA C2SA C4SA 108.2(11) . . ?
C4SA C2SA H2SA 109.2 . . ?
C3SA C2SA O1SA 109.6(13) . . ?
C3SA C2SA H2SA 109.2 . . ?
C3SA C2SA C4SA 111.6(13) . . ?
C2SA C4SA H4SA 109.5 . . ?
C2SA C4SA H4SB 109.5 . . ?
C2SA C4SA H4SC 109.5 . . ?
H4SA C4SA H4SB 109.5 . . ?
H4SA C4SA H4SC 109.5 . . ?
H4SB C4SA H4SC 109.5 . . ?
C2SA C3SA H3SA 109.5 . . ?
C2SA C3SA H3SB 109.5 . . ?
C2SA C3SA H3SC 109.5 . . ?
H3SA C3SA H3SB 109.5 . . ?
H3SA C3SA H3SC 109.5 . . ?
H3SB C3SA H3SC 109.5 . . ?
U3 O1SB H1SB 114.7(16) . . ?
C2SB O1SB U3 136.4(9) . . ?
C2SB O1SB H1SB 108.9(17) . . ?
U2 Cl2 U1 80.78(7) . . ?
U2 Cl2 U1 80.78(7) 10_556 . ?
U2 Cl2 U2 132.05(12) . 10_556 ?
U3 Cl2 U1 132.72(12) 11_566 . ?
U3 Cl2 U2 80.46(7) 11_566 . ?
U3 Cl2 U2 80.46(7) 11_566 10_556 ?
C2SB C3SB H3SD 109.5 . . ?
C2SB C3SB H3SE 109.5 . . ?
C2SB C3SB H3SF 109.5 . . ?
H3SD C3SB H3SE 109.5 . . ?
H3SD C3SB H3SF 109.5 . . ?
H3SE C3SB H3SF 109.5 . . ?
O1SC C2SC H2SC 111.5 . . ?
O1SC C2SC C3SC 109(3) . . ?
O1SC C2SC C5SC 125(2) . . ?
O1SC C2SC C4SC 107(2) . . ?
O1SC C2SC C6SC 125(2) . . ?
C3SC C2SC H2SC 111.5 . . ?
C4SC C2SC H2SC 111.5 . . ?
C4SC C2SC C3SC 107(3) . . ?
C6SC C2SC C5SC 110(3) . . ?
C2SC C3SC H3SG 109.5 . . ?
C2SC C3SC H3SH 109.5 . . ?
C2SC C3SC H3SI 109.5 . . ?
H3SG C3SC H3SH 109.5 . . ?
H3SG C3SC H3SI 109.5 . . ?
H3SH C3SC H3SI 109.5 . . ?
C2SC C5SC H5SA 109.5 . . ?
C2SC C5SC H5SB 109.5 . . ?
C2SC C5SC H5SC 109.5 . . ?
H5SA C5SC H5SB 109.5 . . ?
H5SA C5SC H5SC 109.5 . . ?
H5SB C5SC H5SC 109.5 . . ?
C2SC C4SC H4SD 109.5 . . ?
C2SC C4SC H4SE 109.5 . . ?
C2SC C4SC H4SF 109.5 . . ?
H4SD C4SC H4SE 109.5 . . ?
H4SD C4SC H4SF 109.5 . . ?
H4SE C4SC H4SF 109.5 . . ?
C2SC C6SC H6SA 109.5 . . ?
C2SC C6SC H6SB 109.5 . . ?
C2SC C6SC H6SC 109.5 . . ?
H6SA C6SC H6SB 109.5 . . ?
H6SA C6SC H6SC 109.5 . . ?
H6SB C6SC H6SC 109.5 . . ?

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
U4 O1SC C2SC C3SC -79(7) . . . . ?
U4 O1SC C2SC C5SC -54(8) . . . . ?
U4 O1SC C2SC C4SC 166(4) . . . . ?
U4 O1SC C2SC C6SC 120(4) . . . . ?
U2 O1SA C2SA C4SA 119.6(12) . . . . ?
U2 O1SA C2SA C3SA -118.6(13) . . . . ?
C3SB C2SB O1SB U3 117.3(12) 10_556 . . . ?
C3SB C2SB O1SB U3 -117.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
