# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_kathleen
_database_code_depnum_ccdc_archive 'CCDC 1851817'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_kathleen            
;
PROBLEM: Atom C9B             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Generated due to the prolate thermal ellipsoid of a minor occupancy disordered carbon atom. The anisotropic refinement of partial occupancy light atoms in a heavy-atom containing structure is prone to such artifacts.
;
_vrf_PLAT232_kathleen            
;
PROBLEM: Hirshfeld Test Diff (M-X) U1       --Se1       .       27.0 s.u.
RESPONSE: Generated because the component of the thermal tensors of the U and Se atoms along the U-Se bond axis are significantly different. This is usually unexpected but, in this case, is chemically realistic behavior. The U-Se bond is perpendicular to the Se-C bonds, so the Se atoms are prone to vibrate more in this direction while the U atoms are not due to their spherical coordination environment.
;
_vrf_PLAT331_kathleen            
;
PROBLEM: Small Average Phenyl C-C Dist C72      -C77            1.35 Ang.
RESPONSE: Generated due to the small average distances of the lattice toluene molecule. This is expected because the molecule is thermally disordered, and the C-C distances are averages for multiple closely overlapping positions of the molecule.
;
# Added during the CSD deposition process: Wednesday 22 August 2018 05:11 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H96 O6 Se2 U, 2(C7 H8)'
_chemical_formula_sum            'C78 H112 O6 Se2 U'
_chemical_formula_weight         1541.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.6644(11)
_cell_length_b                   20.483(2)
_cell_length_c                   17.7085(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.6490(10)
_cell_angle_gamma                90
_cell_volume                     3742.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.6

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.189
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43967
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16903
_reflns_number_gt                15009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6417 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16903
_refine_ls_number_parameters     864
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.81133(2) 0.09461(2) 0.63345(2) 0.02317(5) Uani 1 1 d . . . . .
Se1 Se 0.89996(5) 0.19566(3) 0.51438(3) 0.02552(12) Uani 1 1 d . . . . .
Se2 Se 0.60136(5) 0.07686(2) 0.73008(3) 0.02566(14) Uani 1 1 d . . . . .
O1 O 0.9243(4) 0.05340(18) 0.5575(2) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.6573(4) 0.1519(2) 0.5574(2) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.8051(4) 0.1748(2) 0.7163(2) 0.0323(10) Uani 1 1 d . . . . .
O4 O 0.8403(4) 0.0071(2) 0.7101(2) 0.0287(10) Uani 1 1 d . . . . .
O5 O 0.6551(4) 0.0133(2) 0.5525(2) 0.0385(11) Uani 1 1 d . . . . .
O6 O 1.0418(3) 0.1133(2) 0.7088(2) 0.0374(11) Uani 1 1 d . . . . .
C1 C 0.9644(5) 0.0629(3) 0.4919(3) 0.0253(13) Uani 1 1 d . . . . .
C2 C 0.9524(5) 0.1247(3) 0.4574(3) 0.0248(12) Uani 1 1 d . . . . .
C3 C 0.9873(5) 0.1363(3) 0.3879(3) 0.0270(12) Uani 1 1 d . . . . .
H3 H 0.977475 0.178843 0.365900 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0355(5) 0.0870(3) 0.3508(3) 0.0302(12) Uani 1 1 d . . . . .
C5 C 1.0533(6) 0.0261(3) 0.3879(3) 0.0317(13) Uani 1 1 d . . . . .
H5 H 1.089870 -0.007889 0.363940 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0209(5) 0.0121(3) 0.4575(3) 0.0286(12) Uani 1 1 d . . . . .
C7 C 1.0700(5) 0.0969(4) 0.2717(3) 0.0402(13) Uani 1 1 d . . . . .
C8A C 1.2186(9) 0.0851(7) 0.2836(5) 0.064(4) Uani 0.723(13) 1 d . . P A 1
H8AA H 1.267168 0.115121 0.323473 0.095 Uiso 0.723(13) 1 calc R U P A 1
H8AB H 1.239675 0.039968 0.300482 0.095 Uiso 0.723(13) 1 calc R U P A 1
H8AC H 1.242009 0.092808 0.234284 0.095 Uiso 0.723(13) 1 calc R U P A 1
C8B C 1.168(3) 0.1495(15) 0.2739(16) 0.058(10) Uani 0.277(13) 1 d . . P A 2
H8BA H 1.145724 0.187773 0.300934 0.087 Uiso 0.277(13) 1 calc R U P A 2
H8BB H 1.254098 0.133557 0.301716 0.087 Uiso 0.277(13) 1 calc R U P A 2
H8BC H 1.168989 0.161489 0.220460 0.087 Uiso 0.277(13) 1 calc R U P A 2
C9A C 0.9940(12) 0.0528(6) 0.2124(6) 0.054(3) Uani 0.723(13) 1 d . . P A 1
H9AA H 1.017151 0.059752 0.162853 0.082 Uiso 0.723(13) 1 calc R U P A 1
H9AB H 1.012607 0.007449 0.229242 0.082 Uiso 0.723(13) 1 calc R U P A 1
H9AC H 0.901459 0.061613 0.205388 0.082 Uiso 0.723(13) 1 calc R U P A 1
C9B C 1.090(4) 0.0342(13) 0.2320(15) 0.054(10) Uani 0.277(13) 1 d . . P A 2
H9BA H 1.020454 0.003442 0.233984 0.081 Uiso 0.277(13) 1 calc R U P A 2
H9BB H 1.088675 0.043105 0.177424 0.081 Uiso 0.277(13) 1 calc R U P A 2
H9BC H 1.173784 0.015173 0.258680 0.081 Uiso 0.277(13) 1 calc R U P A 2
C10A C 1.0459(13) 0.1685(5) 0.2431(6) 0.058(4) Uani 0.723(13) 1 d . . P A 1
H10A H 1.096752 0.197984 0.282779 0.087 Uiso 0.723(13) 1 calc R U P A 1
H10B H 1.072306 0.173817 0.194305 0.087 Uiso 0.723(13) 1 calc R U P A 1
H10C H 0.953627 0.178810 0.234129 0.087 Uiso 0.723(13) 1 calc R U P A 1
C10B C 0.931(3) 0.1217(16) 0.2069(13) 0.061(10) Uani 0.277(13) 1 d . . P A 2
H10D H 0.863317 0.088487 0.203568 0.092 Uiso 0.277(13) 1 calc R U P A 2
H10E H 0.901709 0.163053 0.224499 0.092 Uiso 0.277(13) 1 calc R U P A 2
H10F H 0.947160 0.127692 0.155312 0.092 Uiso 0.277(13) 1 calc R U P A 2
C11 C 1.0466(6) -0.0552(3) 0.4966(3) 0.0389(15) Uani 1 1 d . . . . .
C12 C 0.9214(7) -0.0877(3) 0.5037(4) 0.0490(18) Uani 1 1 d . . . . .
H12A H 0.862520 -0.092713 0.451701 0.074 Uiso 1 1 calc R U . . .
H12B H 0.880025 -0.060522 0.536076 0.074 Uiso 1 1 calc R U . . .
H12C H 0.941101 -0.130745 0.527976 0.074 Uiso 1 1 calc R U . . .
C13 C 1.1407(7) -0.0474(3) 0.5785(4) 0.0485(18) Uani 1 1 d . . . . .
H13A H 1.156733 -0.090217 0.603788 0.073 Uiso 1 1 calc R U . . .
H13B H 1.102042 -0.018226 0.610202 0.073 Uiso 1 1 calc R U . . .
H13C H 1.222763 -0.028873 0.573199 0.073 Uiso 1 1 calc R U . . .
C14 C 1.1108(8) -0.1024(3) 0.4505(4) 0.0531(19) Uani 1 1 d . . . . .
H14A H 1.054402 -0.108238 0.397857 0.080 Uiso 1 1 calc R U . . .
H14B H 1.124813 -0.144660 0.477203 0.080 Uiso 1 1 calc R U . . .
H14C H 1.194297 -0.084445 0.446837 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6264(5) 0.1909(3) 0.4954(3) 0.0261(12) Uani 1 1 d . . . . .
C16 C 0.7231(5) 0.2110(3) 0.4588(3) 0.0245(12) Uani 1 1 d . . . . .
C17 C 0.6931(5) 0.2449(3) 0.3898(3) 0.0265(12) Uani 1 1 d . . . . .
H17 H 0.760513 0.257805 0.366773 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5661(6) 0.2606(3) 0.3532(3) 0.0290(12) Uani 1 1 d . . . . .
C19 C 0.4718(5) 0.2461(3) 0.3929(3) 0.0271(12) Uani 1 1 d . . . . .
H19 H 0.385079 0.259057 0.369860 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4974(5) 0.2138(3) 0.4643(3) 0.0269(13) Uani 1 1 d . . . . .
C21 C 0.5289(6) 0.2942(3) 0.2726(3) 0.0324(13) Uani 1 1 d . . . . .
C22A C 0.6504(10) 0.3015(6) 0.2387(5) 0.047(3) Uani 0.710(11) 1 d . . P B 1
H22A H 0.689603 0.258518 0.236352 0.070 Uiso 0.710(11) 1 calc R U P B 1
H22B H 0.713716 0.330409 0.272499 0.070 Uiso 0.710(11) 1 calc R U P B 1
H22C H 0.623871 0.320148 0.186112 0.070 Uiso 0.710(11) 1 calc R U P B 1
C22B C 0.594(3) 0.3607(15) 0.2731(18) 0.069(10) Uani 0.290(11) 1 d . . P B 2
H22D H 0.688586 0.355434 0.290973 0.103 Uiso 0.290(11) 1 calc R U P B 2
H22E H 0.564500 0.390290 0.308329 0.103 Uiso 0.290(11) 1 calc R U P B 2
H22F H 0.571978 0.378906 0.220168 0.103 Uiso 0.290(11) 1 calc R U P B 2
C23A C 0.4309(11) 0.2545(5) 0.2165(5) 0.048(3) Uani 0.710(11) 1 d . . P B 1
H23A H 0.408700 0.276181 0.165473 0.072 Uiso 0.710(11) 1 calc R U P B 1
H23B H 0.352836 0.250111 0.235694 0.072 Uiso 0.710(11) 1 calc R U P B 1
H23C H 0.466604 0.211141 0.211292 0.072 Uiso 0.710(11) 1 calc R U P B 1
C23B C 0.544(5) 0.249(2) 0.2119(19) 0.105(18) Uani 0.290(11) 1 d . . P B 2
H23D H 0.512653 0.205568 0.222343 0.158 Uiso 0.290(11) 1 calc R U P B 2
H23E H 0.635161 0.246175 0.211574 0.158 Uiso 0.290(11) 1 calc R U P B 2
H23F H 0.492712 0.264427 0.161023 0.158 Uiso 0.290(11) 1 calc R U P B 2
C24A C 0.4809(10) 0.3617(5) 0.2807(5) 0.045(3) Uani 0.710(11) 1 d . . P B 1
H24A H 0.448778 0.381147 0.228891 0.067 Uiso 0.710(11) 1 calc R U P B 1
H24B H 0.551892 0.388276 0.311599 0.067 Uiso 0.710(11) 1 calc R U P B 1
H24C H 0.410425 0.359818 0.307067 0.067 Uiso 0.710(11) 1 calc R U P B 1
C24B C 0.369(2) 0.3120(14) 0.2459(13) 0.053(8) Uani 0.290(11) 1 d . . P B 2
H24D H 0.348439 0.334274 0.195246 0.079 Uiso 0.290(11) 1 calc R U P B 2
H24E H 0.347344 0.340577 0.285153 0.079 Uiso 0.290(11) 1 calc R U P B 2
H24F H 0.318628 0.271596 0.241785 0.079 Uiso 0.290(11) 1 calc R U P B 2
C25 C 0.3939(5) 0.2034(3) 0.5104(3) 0.0333(13) Uani 1 1 d . . . . .
C26 C 0.3630(6) 0.1303(3) 0.5153(4) 0.0461(17) Uani 1 1 d . . . . .
H26A H 0.333702 0.112333 0.462467 0.069 Uiso 1 1 calc R U . . .
H26B H 0.294561 0.124942 0.542727 0.069 Uiso 1 1 calc R U . . .
H26C H 0.441105 0.107158 0.543748 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4433(6) 0.2325(3) 0.5930(3) 0.0415(15) Uani 1 1 d . . . . .
H27A H 0.522892 0.210033 0.620409 0.062 Uiso 1 1 calc R U . . .
H27B H 0.377093 0.226950 0.622033 0.062 Uiso 1 1 calc R U . . .
H27C H 0.461312 0.279131 0.588859 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2668(6) 0.2388(3) 0.4707(4) 0.0443(16) Uani 1 1 d . . . . .
H28A H 0.284390 0.285377 0.465664 0.066 Uiso 1 1 calc R U . . .
H28B H 0.204292 0.233583 0.502453 0.066 Uiso 1 1 calc R U . . .
H28C H 0.230850 0.220118 0.418834 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7530(6) 0.1924(3) 0.7743(3) 0.0281(13) Uani 1 1 d . . . . .
C30 C 0.6606(5) 0.1518(3) 0.7947(3) 0.0249(12) Uani 1 1 d . . . . .
C31 C 0.6131(5) 0.1638(3) 0.8598(3) 0.0270(12) Uani 1 1 d . . . . .
H31 H 0.551200 0.135138 0.872192 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6561(6) 0.2173(3) 0.9061(3) 0.0323(13) Uani 1 1 d . . . . .
C33 C 0.7385(6) 0.2607(3) 0.8819(4) 0.0333(14) Uani 1 1 d . . . . .
H33 H 0.763846 0.299114 0.911975 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7861(6) 0.2513(3) 0.8163(3) 0.0325(13) Uani 1 1 d . . . . .
C35 C 0.6157(7) 0.2290(3) 0.9833(4) 0.0422(17) Uani 1 1 d . . . . .
C36 C 0.7113(11) 0.1947(5) 1.0478(5) 0.104(4) Uani 1 1 d . . . . .
H36A H 0.703811 0.211489 1.098314 0.156 Uiso 1 1 calc R U . . .
H36B H 0.799346 0.202388 1.042453 0.156 Uiso 1 1 calc R U . . .
H36C H 0.693313 0.147685 1.044920 0.156 Uiso 1 1 calc R U . . .
C37 C 0.4785(9) 0.2078(6) 0.9761(6) 0.121(5) Uani 1 1 d . . . . .
H37A H 0.474225 0.159972 0.975817 0.182 Uiso 1 1 calc R U . . .
H37B H 0.422823 0.224751 0.927300 0.182 Uiso 1 1 calc R U . . .
H37C H 0.448963 0.224718 1.020360 0.182 Uiso 1 1 calc R U . . .
C38 C 0.6193(9) 0.3010(4) 1.0042(5) 0.072(3) Uani 1 1 d . . . . .
H38A H 0.565714 0.325634 0.960370 0.107 Uiso 1 1 calc R U . . .
H38B H 0.708858 0.316789 1.015432 0.107 Uiso 1 1 calc R U . . .
H38C H 0.585666 0.306982 1.050393 0.107 Uiso 1 1 calc R U . . .
C39 C 0.8621(8) 0.3050(3) 0.7870(4) 0.0518(19) Uani 1 1 d . . . . .
C40 C 0.9946(9) 0.2819(4) 0.7815(6) 0.067(3) Uani 1 1 d . . . . .
H40A H 1.043016 0.318826 0.767828 0.101 Uiso 1 1 calc R U . . .
H40B H 0.984490 0.248097 0.741277 0.101 Uiso 1 1 calc R U . . .
H40C H 1.041976 0.263911 0.831949 0.101 Uiso 1 1 calc R U . . .
C41 C 0.7791(9) 0.3262(4) 0.7056(5) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.691680 0.337678 0.709403 0.107 Uiso 1 1 calc R U . . .
H41B H 0.773856 0.290087 0.668587 0.107 Uiso 1 1 calc R U . . .
H41C H 0.819202 0.364086 0.687431 0.107 Uiso 1 1 calc R U . . .
C42 C 0.8824(9) 0.3646(3) 0.8408(5) 0.071(3) Uani 1 1 d . . . . .
H42A H 0.929400 0.398360 0.819913 0.106 Uiso 1 1 calc R U . . .
H42B H 0.932659 0.351893 0.893034 0.106 Uiso 1 1 calc R U . . .
H42C H 0.797998 0.381732 0.843894 0.106 Uiso 1 1 calc R U . . .
C43 C 0.8066(5) -0.0164(3) 0.7734(3) 0.0245(12) Uani 1 1 d . . . . .
C44 C 0.7024(6) 0.0110(3) 0.7953(3) 0.0260(13) Uani 1 1 d . . . . .
C45 C 0.6675(6) -0.0069(3) 0.8639(3) 0.0298(13) Uani 1 1 d . . . . .
H45 H 0.594688 0.012901 0.876360 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7392(6) -0.0534(3) 0.9133(3) 0.0322(14) Uani 1 1 d . . . . .
C47 C 0.8392(6) -0.0836(3) 0.8882(3) 0.0359(14) Uani 1 1 d . . . . .
H47 H 0.886541 -0.117152 0.920118 0.043 Uiso 1 1 calc R U . . .
C48 C 0.8742(6) -0.0680(3) 0.8199(3) 0.0323(13) Uani 1 1 d . . . . .
C49 C 0.7127(7) -0.0696(3) 0.9924(3) 0.0411(16) Uani 1 1 d . . . . .
C50 C 0.8108(10) -0.0311(4) 1.0559(4) 0.080(3) Uani 1 1 d . . . . .
H50A H 0.898333 -0.037390 1.049012 0.120 Uiso 1 1 calc R U . . .
H50B H 0.807384 -0.046839 1.107544 0.120 Uiso 1 1 calc R U . . .
H50C H 0.788868 0.015479 1.051296 0.120 Uiso 1 1 calc R U . . .
C51 C 0.5756(9) -0.0510(5) 0.9948(5) 0.086(3) Uani 1 1 d . . . . .
H51A H 0.564535 -0.003633 0.988479 0.129 Uiso 1 1 calc R U . . .
H51B H 0.560727 -0.064180 1.044971 0.129 Uiso 1 1 calc R U . . .
H51C H 0.513235 -0.073179 0.952339 0.129 Uiso 1 1 calc R U . . .
C52 C 0.7330(8) -0.1418(4) 1.0132(4) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.674259 -0.168101 0.973188 0.090 Uiso 1 1 calc R U . . .
H52B H 0.714947 -0.149702 1.063954 0.090 Uiso 1 1 calc R U . . .
H52C H 0.822906 -0.153856 1.015688 0.090 Uiso 1 1 calc R U . . .
C53 C 0.9812(8) -0.1070(3) 0.7943(4) 0.0445(18) Uani 1 1 d . . . . .
C54 C 1.0348(8) -0.1626(4) 0.8508(4) 0.062(2) Uani 1 1 d . . . . .
H54A H 0.964110 -0.192019 0.854269 0.093 Uiso 1 1 calc R U . . .
H54B H 1.074851 -0.144510 0.902501 0.093 Uiso 1 1 calc R U . . .
H54C H 1.099963 -0.186814 0.831771 0.093 Uiso 1 1 calc R U . . .
C55 C 0.9248(8) -0.1368(3) 0.7137(4) 0.058(2) Uani 1 1 d . . . . .
H55A H 0.992522 -0.161062 0.697289 0.086 Uiso 1 1 calc R U . . .
H55B H 0.891746 -0.101889 0.676062 0.086 Uiso 1 1 calc R U . . .
H55C H 0.853789 -0.166468 0.716085 0.086 Uiso 1 1 calc R U . . .
C56 C 1.0950(7) -0.0619(4) 0.7910(4) 0.0525(19) Uani 1 1 d . . . . .
H56A H 1.130916 -0.042511 0.842546 0.079 Uiso 1 1 calc R U . . .
H56B H 1.064207 -0.027089 0.752774 0.079 Uiso 1 1 calc R U . . .
H56C H 1.162408 -0.087189 0.775512 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5964(7) -0.0437(4) 0.5786(4) 0.056(2) Uani 1 1 d . . . . .
H57A H 0.664284 -0.073297 0.608705 0.068 Uiso 1 1 calc R U . . .
H57B H 0.539630 -0.030415 0.612258 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5211(10) -0.0764(4) 0.5089(5) 0.080(3) Uani 1 1 d . . . . .
H58A H 0.557649 -0.120325 0.504960 0.096 Uiso 1 1 calc R U . . .
H58B H 0.430559 -0.081748 0.512440 0.096 Uiso 1 1 calc R U . . .
C59 C 0.5230(11) -0.0396(5) 0.4414(5) 0.094(4) Uani 1 1 d . . . . .
H59A H 0.435129 -0.023149 0.416091 0.113 Uiso 1 1 calc R U . . .
H59B H 0.553318 -0.066904 0.403407 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6146(7) 0.0165(4) 0.4681(3) 0.0454(18) Uani 1 1 d . . . . .
H60A H 0.690589 0.012783 0.445834 0.054 Uiso 1 1 calc R U . . .
H60B H 0.570581 0.058502 0.451150 0.054 Uiso 1 1 calc R U . . .
C61 C 1.1567(6) 0.1297(4) 0.6828(4) 0.0450(17) Uani 1 1 d . . . . .
H61A H 1.139151 0.166934 0.645952 0.054 Uiso 1 1 calc R U . . .
H61B H 1.185328 0.091946 0.656566 0.054 Uiso 1 1 calc R U . . .
C62 C 1.2577(7) 0.1475(5) 0.7551(5) 0.082(3) Uani 1 1 d . . . . .
H62A H 1.344032 0.131889 0.751813 0.099 Uiso 1 1 calc R U . . .
H62B H 1.261545 0.195488 0.762336 0.099 Uiso 1 1 calc R U . . .
C63 C 1.2197(7) 0.1162(5) 0.8186(4) 0.083(3) Uani 1 1 d . . . . .
H63A H 1.248041 0.142330 0.866941 0.099 Uiso 1 1 calc R U . . .
H63B H 1.258738 0.072189 0.828159 0.099 Uiso 1 1 calc R U . . .
C64 C 1.0745(5) 0.1116(4) 0.7941(3) 0.0448(19) Uani 1 1 d . . . . .
H64A H 1.044444 0.070430 0.812906 0.054 Uiso 1 1 calc R U . . .
H64B H 1.034482 0.148831 0.814990 0.054 Uiso 1 1 calc R U . . .
C65 C 1.1623(8) 0.0605(4) 1.0170(4) 0.059(2) Uani 1 1 d D . . . .
C66 C 1.0341(7) 0.0708(5) 0.9742(4) 0.058(2) Uani 1 1 d D . . . .
H66 H 0.983554 0.034901 0.949422 0.069 Uiso 1 1 calc R U . . .
C67 C 0.9815(8) 0.1315(5) 0.9678(4) 0.057(2) Uani 1 1 d D . . . .
H67 H 0.894313 0.137300 0.938548 0.069 Uiso 1 1 calc R U . . .
C68 C 1.0516(8) 0.1853(4) 1.0027(5) 0.065(2) Uani 1 1 d D . . . .
H68 H 1.014264 0.227728 0.997470 0.078 Uiso 1 1 calc R U . . .
C69 C 1.1755(9) 0.1753(5) 1.0446(5) 0.074(3) Uani 1 1 d D . . . .
H69 H 1.224878 0.211387 1.069841 0.089 Uiso 1 1 calc R U . . .
C70 C 1.2324(7) 0.1136(4) 1.0518(4) 0.055(2) Uani 1 1 d D . . . .
H70 H 1.319848 0.108181 1.080691 0.066 Uiso 1 1 calc R U . . .
C71 C 1.2208(11) -0.0047(5) 1.0241(6) 0.099(4) Uani 1 1 d D . . . .
H71A H 1.157057 -0.036344 0.995877 0.149 Uiso 1 1 calc R U . . .
H71B H 1.296139 -0.004346 1.001883 0.149 Uiso 1 1 calc R U . . .
H71C H 1.248370 -0.017013 1.079328 0.149 Uiso 1 1 calc R U . . .
C72 C 0.6119(14) 0.0021(6) 0.2561(6) 0.104(4) Uani 1 1 d D . . . .
C73 C 0.5013(11) -0.0338(8) 0.2207(6) 0.111(5) Uani 1 1 d D . . . .
H73 H 0.419030 -0.013551 0.202394 0.133 Uiso 1 1 calc R U . . .
C74 C 0.5174(15) -0.0995(9) 0.2137(7) 0.145(7) Uani 1 1 d D . . . .
H74 H 0.444095 -0.124936 0.188816 0.174 Uiso 1 1 calc R U . . .
C75 C 0.6362(17) -0.1313(8) 0.2413(9) 0.133(5) Uani 1 1 d D U . . .
H75 H 0.647278 -0.176926 0.235375 0.159 Uiso 1 1 calc R U . . .
C76 C 0.7306(16) -0.0926(9) 0.2759(9) 0.150(6) Uani 1 1 d D U . . .
H76 H 0.812496 -0.112297 0.297504 0.180 Uiso 1 1 calc R U . . .
C77 C 0.7231(9) -0.0288(8) 0.2837(5) 0.100(4) Uani 1 1 d D . . . .
H77 H 0.798128 -0.004886 0.309237 0.120 Uiso 1 1 calc R U . . .
C78 C 0.5963(16) 0.0704(7) 0.2652(8) 0.177(7) Uani 1 1 d D U . . .
H78A H 0.506587 0.082791 0.240457 0.265 Uiso 1 1 calc R U . . .
H78B H 0.616511 0.081137 0.320927 0.265 Uiso 1 1 calc R U . . .
H78C H 0.655090 0.094225 0.240591 0.265 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 2.185(4) . ?
U1 O1 2.189(3) . ?
U1 O3 2.214(4) . ?
U1 O4 2.223(4) . ?
U1 O6 2.512(4) . ?
U1 O5 2.530(4) . ?
U1 Se2 3.1642(6) . ?
U1 Se1 3.2606(6) . ?
Se1 C16 1.920(5) . ?
Se1 C2 1.931(5) . ?
Se2 C44 1.920(6) . ?
Se2 C30 1.923(6) . ?
O1 C1 1.350(6) . ?
O2 C15 1.329(6) . ?
O3 C29 1.335(7) . ?
O4 C43 1.349(6) . ?
O5 C60 1.448(7) . ?
O5 C57 1.454(7) . ?
O6 C61 1.453(6) . ?
O6 C64 1.463(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.415(8) . ?
C2 C3 1.393(7) . ?
C3 C4 1.373(8) . ?
C4 C5 1.400(9) . ?
C4 C7 1.549(6) . ?
C5 C6 1.392(7) . ?
C6 C11 1.534(8) . ?
C7 C9A 1.465(12) . ?
C7 C8B 1.50(3) . ?
C7 C9B 1.51(3) . ?
C7 C10A 1.551(13) . ?
C7 C8A 1.564(10) . ?
C7 C10B 1.71(3) . ?
C11 C12 1.526(9) . ?
C11 C14 1.534(8) . ?
C11 C13 1.549(9) . ?
C15 C16 1.411(7) . ?
C15 C20 1.425(8) . ?
C16 C17 1.371(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.397(8) . ?
C18 C21 1.544(7) . ?
C19 C20 1.391(7) . ?
C20 C25 1.545(7) . ?
C21 C23B 1.46(3) . ?
C21 C23A 1.488(11) . ?
C21 C24A 1.494(11) . ?
C21 C22B 1.53(3) . ?
C21 C22A 1.566(11) . ?
C21 C24B 1.69(2) . ?
C25 C26 1.539(9) . ?
C25 C28 1.542(8) . ?
C25 C27 1.543(8) . ?
C29 C30 1.404(8) . ?
C29 C34 1.416(8) . ?
C30 C31 1.394(7) . ?
C31 C32 1.376(8) . ?
C32 C33 1.391(8) . ?
C32 C35 1.553(8) . ?
C33 C34 1.393(8) . ?
C34 C39 1.532(8) . ?
C35 C36 1.500(11) . ?
C35 C37 1.500(10) . ?
C35 C38 1.519(10) . ?
C39 C40 1.516(11) . ?
C39 C42 1.531(9) . ?
C39 C41 1.550(11) . ?
C43 C44 1.386(8) . ?
C43 C48 1.419(8) . ?
C44 C45 1.405(7) . ?
C45 C46 1.385(9) . ?
C46 C47 1.399(9) . ?
C46 C49 1.534(8) . ?
C47 C48 1.390(8) . ?
C48 C53 1.552(9) . ?
C49 C51 1.522(10) . ?
C49 C52 1.526(9) . ?
C49 C50 1.544(10) . ?
C53 C54 1.527(9) . ?
C53 C55 1.529(10) . ?
C53 C56 1.539(10) . ?
C57 C58 1.454(9) . ?
C58 C59 1.418(11) . ?
C59 C60 1.504(10) . ?
C61 C62 1.494(9) . ?
C62 C63 1.439(10) . ?
C63 C64 1.501(8) . ?
C65 C70 1.373(10) . ?
C65 C66 1.402(10) . ?
C65 C71 1.466(11) . ?
C66 C67 1.358(10) . ?
C67 C68 1.387(11) . ?
C68 C69 1.358(11) . ?
C69 C70 1.395(11) . ?
C72 C77 1.325(13) . ?
C72 C73 1.397(14) . ?
C72 C78 1.422(15) . ?
C73 C74 1.367(16) . ?
C74 C75 1.398(17) . ?
C75 C76 1.306(17) . ?
C76 C77 1.318(15) . ?

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
O2 U1 O1 105.86(15) . . ?
O2 U1 O3 82.30(17) . . ?
O1 U1 O3 143.74(14) . . ?
O2 U1 O4 140.98(15) . . ?
O1 U1 O4 92.91(14) . . ?
O3 U1 O4 102.52(13) . . ?
O2 U1 O6 136.68(14) . . ?
O1 U1 O6 76.60(13) . . ?
O3 U1 O6 73.99(14) . . ?
O4 U1 O6 80.37(14) . . ?
O2 U1 O5 73.73(14) . . ?
O1 U1 O5 77.53(14) . . ?
O3 U1 O5 137.57(15) . . ?
O4 U1 O5 77.55(15) . . ?
O6 U1 O5 144.82(14) . . ?
O2 U1 Se2 82.58(10) . . ?
O1 U1 Se2 149.61(10) . . ?
O3 U1 Se2 65.36(10) . . ?
O4 U1 Se2 65.50(10) . . ?
O6 U1 Se2 117.49(8) . . ?
O5 U1 Se2 77.05(10) . . ?
O2 U1 Se1 63.62(10) . . ?
O1 U1 Se1 63.44(10) . . ?
O3 U1 Se1 91.13(10) . . ?
O4 U1 Se1 152.71(10) . . ?
O6 U1 Se1 80.90(9) . . ?
O5 U1 Se1 107.99(9) . . ?
Se2 U1 Se1 141.551(15) . . ?
C16 Se1 C2 103.5(2) . . ?
C16 Se1 U1 91.58(16) . . ?
C2 Se1 U1 91.67(17) . . ?
C44 Se2 C30 98.8(2) . . ?
C44 Se2 U1 92.31(18) . . ?
C30 Se2 U1 93.38(17) . . ?
C1 O1 U1 144.7(3) . . ?
C15 O2 U1 145.4(4) . . ?
C29 O3 U1 142.9(4) . . ?
C43 O4 U1 140.3(4) . . ?
C60 O5 C57 108.9(5) . . ?
C60 O5 U1 122.4(4) . . ?
C57 O5 U1 128.6(3) . . ?
C61 O6 C64 109.4(4) . . ?
C61 O6 U1 131.1(3) . . ?
C64 O6 U1 119.4(3) . . ?
O1 C1 C2 119.5(5) . . ?
O1 C1 C6 121.7(5) . . ?
C2 C1 C6 118.7(5) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 Se1 120.6(4) . . ?
C1 C2 Se1 117.4(4) . . ?
C4 C3 C2 120.9(5) . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C7 122.7(6) . . ?
C5 C4 C7 120.4(6) . . ?
C6 C5 C4 124.5(5) . . ?
C5 C6 C1 117.1(5) . . ?
C5 C6 C11 121.9(5) . . ?
C1 C6 C11 121.0(5) . . ?
C8B C7 C9B 116.4(17) . . ?
C9A C7 C4 110.7(7) . . ?
C8B C7 C4 113.3(11) . . ?
C9B C7 C4 113.9(11) . . ?
C9A C7 C10A 109.5(8) . . ?
C4 C7 C10A 111.2(6) . . ?
C9A C7 C8A 111.0(8) . . ?
C4 C7 C8A 108.8(5) . . ?
C10A C7 C8A 105.5(8) . . ?
C8B C7 C10B 106.7(17) . . ?
C9B C7 C10B 98.1(18) . . ?
C4 C7 C10B 106.4(9) . . ?
C12 C11 C14 106.7(5) . . ?
C12 C11 C6 111.6(5) . . ?
C14 C11 C6 112.3(5) . . ?
C12 C11 C13 109.9(5) . . ?
C14 C11 C13 107.0(5) . . ?
C6 C11 C13 109.2(5) . . ?
O2 C15 C16 119.7(5) . . ?
O2 C15 C20 122.0(5) . . ?
C16 C15 C20 118.2(5) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 Se1 121.2(4) . . ?
C15 C16 Se1 117.0(4) . . ?
C16 C17 C18 121.0(5) . . ?
C17 C18 C19 117.3(5) . . ?
C17 C18 C21 121.9(5) . . ?
C19 C18 C21 120.8(5) . . ?
C20 C19 C18 123.9(5) . . ?
C19 C20 C15 117.1(5) . . ?
C19 C20 C25 123.0(5) . . ?
C15 C20 C25 119.9(5) . . ?
C23A C21 C24A 111.7(7) . . ?
C23B C21 C22B 116(2) . . ?
C23B C21 C18 110.4(14) . . ?
C23A C21 C18 110.3(6) . . ?
C24A C21 C18 109.7(5) . . ?
C22B C21 C18 112.4(11) . . ?
C23A C21 C22A 107.8(7) . . ?
C24A C21 C22A 106.6(7) . . ?
C18 C21 C22A 110.7(5) . . ?
C23B C21 C24B 103(2) . . ?
C22B C21 C24B 103.6(15) . . ?
C18 C21 C24B 111.1(8) . . ?
C26 C25 C28 107.9(5) . . ?
C26 C25 C27 110.5(5) . . ?
C28 C25 C27 107.5(5) . . ?
C26 C25 C20 110.8(5) . . ?
C28 C25 C20 110.9(5) . . ?
C27 C25 C20 109.2(5) . . ?
O3 C29 C30 119.6(5) . . ?
O3 C29 C34 122.5(5) . . ?
C30 C29 C34 117.9(5) . . ?
C31 C30 C29 122.3(5) . . ?
C31 C30 Se2 120.0(4) . . ?
C29 C30 Se2 117.8(4) . . ?
C32 C31 C30 119.8(6) . . ?
C31 C32 C33 117.9(5) . . ?
C31 C32 C35 121.5(5) . . ?
C33 C32 C35 120.7(6) . . ?
C32 C33 C34 124.0(6) . . ?
C33 C34 C29 117.4(5) . . ?
C33 C34 C39 121.3(5) . . ?
C29 C34 C39 121.1(5) . . ?
C36 C35 C37 112.9(8) . . ?
C36 C35 C38 107.4(7) . . ?
C37 C35 C38 105.4(7) . . ?
C36 C35 C32 108.2(6) . . ?
C37 C35 C32 111.2(6) . . ?
C38 C35 C32 111.6(6) . . ?
C40 C39 C42 107.5(7) . . ?
C40 C39 C34 112.3(6) . . ?
C42 C39 C34 111.4(6) . . ?
C40 C39 C41 110.5(7) . . ?
C42 C39 C41 108.2(7) . . ?
C34 C39 C41 106.8(6) . . ?
O4 C43 C44 119.3(5) . . ?
O4 C43 C48 123.0(5) . . ?
C44 C43 C48 117.7(5) . . ?
C43 C44 C45 122.9(6) . . ?
C43 C44 Se2 118.9(4) . . ?
C45 C44 Se2 118.2(5) . . ?
C46 C45 C44 120.0(6) . . ?
C45 C46 C47 116.6(5) . . ?
C45 C46 C49 121.7(6) . . ?
C47 C46 C49 121.7(6) . . ?
C48 C47 C46 124.6(6) . . ?
C47 C48 C43 117.9(6) . . ?
C47 C48 C53 121.0(5) . . ?
C43 C48 C53 121.1(5) . . ?
C51 C49 C52 108.3(6) . . ?
C51 C49 C46 111.8(6) . . ?
C52 C49 C46 112.5(6) . . ?
C51 C49 C50 109.3(7) . . ?
C52 C49 C50 106.9(6) . . ?
C46 C49 C50 107.9(5) . . ?
C54 C53 C55 108.0(6) . . ?
C54 C53 C56 107.7(6) . . ?
C55 C53 C56 109.4(6) . . ?
C54 C53 C48 112.0(5) . . ?
C55 C53 C48 109.5(6) . . ?
C56 C53 C48 110.3(6) . . ?
C58 C57 O5 106.8(5) . . ?
C59 C58 C57 110.4(7) . . ?
C58 C59 C60 106.7(7) . . ?
O5 C60 C59 106.9(6) . . ?
O6 C61 C62 105.6(5) . . ?
C63 C62 C61 106.0(6) . . ?
C62 C63 C64 106.0(6) . . ?
O6 C64 C63 104.8(5) . . ?
C70 C65 C66 118.0(8) . . ?
C70 C65 C71 120.7(8) . . ?
C66 C65 C71 121.3(9) . . ?
C67 C66 C65 120.6(8) . . ?
C66 C67 C68 121.8(8) . . ?
C69 C68 C67 117.7(9) . . ?
C68 C69 C70 121.8(8) . . ?
C65 C70 C69 120.2(7) . . ?
C77 C72 C73 119.3(12) . . ?
C77 C72 C78 123.2(14) . . ?
C73 C72 C78 117.3(14) . . ?
C74 C73 C72 116.6(13) . . ?
C73 C74 C75 123.5(14) . . ?
C76 C75 C74 113.8(15) . . ?
C75 C76 C77 126.2(16) . . ?
C76 C77 C72 120.5(12) . . ?

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 C2 14.1(9) . . . . ?
U1 O1 C1 C6 -167.1(4) . . . . ?
O1 C1 C2 C3 -177.2(5) . . . . ?
C6 C1 C2 C3 3.9(9) . . . . ?
O1 C1 C2 Se1 8.1(7) . . . . ?
C6 C1 C2 Se1 -170.7(4) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
Se1 C2 C3 C4 174.2(4) . . . . ?
C2 C3 C4 C5 -2.8(8) . . . . ?
C2 C3 C4 C7 177.3(5) . . . . ?
C3 C4 C5 C6 2.5(9) . . . . ?
C7 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
C4 C5 C6 C11 -178.1(6) . . . . ?
O1 C1 C6 C5 177.0(5) . . . . ?
C2 C1 C6 C5 -4.2(8) . . . . ?
O1 C1 C6 C11 -3.8(8) . . . . ?
C2 C1 C6 C11 175.0(5) . . . . ?
C3 C4 C7 C9A -120.5(8) . . . . ?
C5 C4 C7 C9A 59.7(9) . . . . ?
C3 C4 C7 C8B 58.0(16) . . . . ?
C5 C4 C7 C8B -121.9(16) . . . . ?
C3 C4 C7 C9B -165.9(17) . . . . ?
C5 C4 C7 C9B 14.3(18) . . . . ?
C3 C4 C7 C10A 1.4(9) . . . . ?
C5 C4 C7 C10A -178.4(7) . . . . ?
C3 C4 C7 C8A 117.2(8) . . . . ?
C5 C4 C7 C8A -62.6(10) . . . . ?
C3 C4 C7 C10B -58.9(13) . . . . ?
C5 C4 C7 C10B 121.2(13) . . . . ?
C5 C6 C11 C12 -119.4(6) . . . . ?
C1 C6 C11 C12 61.5(7) . . . . ?
C5 C6 C11 C14 0.4(9) . . . . ?
C1 C6 C11 C14 -178.8(6) . . . . ?
C5 C6 C11 C13 118.9(6) . . . . ?
C1 C6 C11 C13 -60.2(7) . . . . ?
U1 O2 C15 C16 -4.9(10) . . . . ?
U1 O2 C15 C20 175.4(5) . . . . ?
O2 C15 C16 C17 172.4(5) . . . . ?
C20 C15 C16 C17 -7.9(8) . . . . ?
O2 C15 C16 Se1 -12.9(7) . . . . ?
C20 C15 C16 Se1 166.8(4) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
Se1 C16 C17 C18 -174.6(4) . . . . ?
C16 C17 C18 C19 6.0(8) . . . . ?
C16 C17 C18 C21 -175.4(5) . . . . ?
C17 C18 C19 C20 -3.8(9) . . . . ?
C21 C18 C19 C20 177.5(5) . . . . ?
C18 C19 C20 C15 -4.0(9) . . . . ?
C18 C19 C20 C25 174.7(5) . . . . ?
O2 C15 C20 C19 -170.7(5) . . . . ?
C16 C15 C20 C19 9.6(8) . . . . ?
O2 C15 C20 C25 10.6(8) . . . . ?
C16 C15 C20 C25 -169.1(5) . . . . ?
C17 C18 C21 C23B 71(2) . . . . ?
C19 C18 C21 C23B -111(2) . . . . ?
C17 C18 C21 C23A 123.7(7) . . . . ?
C19 C18 C21 C23A -57.7(8) . . . . ?
C17 C18 C21 C24A -112.8(7) . . . . ?
C19 C18 C21 C24A 65.7(8) . . . . ?
C17 C18 C21 C22B -60.3(15) . . . . ?
C19 C18 C21 C22B 118.3(14) . . . . ?
C17 C18 C21 C22A 4.5(9) . . . . ?
C19 C18 C21 C22A -176.9(7) . . . . ?
C17 C18 C21 C24B -175.9(12) . . . . ?
C19 C18 C21 C24B 2.7(13) . . . . ?
C19 C20 C25 C26 114.5(6) . . . . ?
C15 C20 C25 C26 -66.9(7) . . . . ?
C19 C20 C25 C28 -5.4(8) . . . . ?
C15 C20 C25 C28 173.3(5) . . . . ?
C19 C20 C25 C27 -123.6(6) . . . . ?
C15 C20 C25 C27 55.1(7) . . . . ?
U1 O3 C29 C30 -5.0(10) . . . . ?
U1 O3 C29 C34 175.6(4) . . . . ?
O3 C29 C30 C31 173.0(5) . . . . ?
C34 C29 C30 C31 -7.7(9) . . . . ?
O3 C29 C30 Se2 -6.3(7) . . . . ?
C34 C29 C30 Se2 173.1(4) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
Se2 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 5.2(8) . . . . ?
C30 C31 C32 C35 -174.2(6) . . . . ?
C31 C32 C33 C34 -3.9(9) . . . . ?
C35 C32 C33 C34 175.5(6) . . . . ?
C32 C33 C34 C29 -3.2(9) . . . . ?
C32 C33 C34 C39 172.0(6) . . . . ?
O3 C29 C34 C33 -172.0(5) . . . . ?
C30 C29 C34 C33 8.7(8) . . . . ?
O3 C29 C34 C39 12.8(9) . . . . ?
C30 C29 C34 C39 -166.5(6) . . . . ?
C31 C32 C35 C36 88.4(8) . . . . ?
C33 C32 C35 C36 -91.0(8) . . . . ?
C31 C32 C35 C37 -36.2(10) . . . . ?
C33 C32 C35 C37 144.4(8) . . . . ?
C31 C32 C35 C38 -153.7(6) . . . . ?
C33 C32 C35 C38 27.0(9) . . . . ?
C33 C34 C39 C40 123.9(7) . . . . ?
C29 C34 C39 C40 -61.1(9) . . . . ?
C33 C34 C39 C42 3.2(10) . . . . ?
C29 C34 C39 C42 178.2(7) . . . . ?
C33 C34 C39 C41 -114.8(7) . . . . ?
C29 C34 C39 C41 60.2(8) . . . . ?
U1 O4 C43 C44 17.8(9) . . . . ?
U1 O4 C43 C48 -161.4(4) . . . . ?
O4 C43 C44 C45 -174.7(5) . . . . ?
C48 C43 C44 C45 4.5(9) . . . . ?
O4 C43 C44 Se2 4.9(7) . . . . ?
C48 C43 C44 Se2 -175.9(4) . . . . ?
C43 C44 C45 C46 0.7(9) . . . . ?
Se2 C44 C45 C46 -178.9(4) . . . . ?
C44 C45 C46 C47 -4.4(8) . . . . ?
C44 C45 C46 C49 174.0(5) . . . . ?
C45 C46 C47 C48 3.1(9) . . . . ?
C49 C46 C47 C48 -175.3(6) . . . . ?
C46 C47 C48 C43 2.0(10) . . . . ?
C46 C47 C48 C53 -176.3(6) . . . . ?
O4 C43 C48 C47 173.5(5) . . . . ?
C44 C43 C48 C47 -5.7(8) . . . . ?
O4 C43 C48 C53 -8.2(9) . . . . ?
C44 C43 C48 C53 172.6(6) . . . . ?
C45 C46 C49 C51 22.3(9) . . . . ?
C47 C46 C49 C51 -159.4(7) . . . . ?
C45 C46 C49 C52 144.5(6) . . . . ?
C47 C46 C49 C52 -37.2(9) . . . . ?
C45 C46 C49 C50 -97.9(8) . . . . ?
C47 C46 C49 C50 80.4(8) . . . . ?
C47 C48 C53 C54 1.6(10) . . . . ?
C43 C48 C53 C54 -176.6(6) . . . . ?
C47 C48 C53 C55 121.3(7) . . . . ?
C43 C48 C53 C55 -56.9(8) . . . . ?
C47 C48 C53 C56 -118.3(7) . . . . ?
C43 C48 C53 C56 63.5(8) . . . . ?
C60 O5 C57 C58 1.1(9) . . . . ?
U1 O5 C57 C58 -176.3(6) . . . . ?
O5 C57 C58 C59 -4.3(12) . . . . ?
C57 C58 C59 C60 5.6(13) . . . . ?
C57 O5 C60 C59 2.2(9) . . . . ?
U1 O5 C60 C59 179.8(6) . . . . ?
C58 C59 C60 O5 -4.7(11) . . . . ?
C64 O6 C61 C62 -7.9(8) . . . . ?
U1 O6 C61 C62 168.8(5) . . . . ?
O6 C61 C62 C63 23.2(10) . . . . ?
C61 C62 C63 C64 -29.3(10) . . . . ?
C61 O6 C64 C63 -9.6(8) . . . . ?
U1 O6 C64 C63 173.2(5) . . . . ?
C62 C63 C64 O6 24.2(10) . . . . ?
C70 C65 C66 C67 -0.2(11) . . . . ?
C71 C65 C66 C67 -179.6(8) . . . . ?
C65 C66 C67 C68 0.2(12) . . . . ?
C66 C67 C68 C69 -0.6(12) . . . . ?
C67 C68 C69 C70 1.1(12) . . . . ?
C66 C65 C70 C69 0.7(11) . . . . ?
C71 C65 C70 C69 -179.9(8) . . . . ?
C68 C69 C70 C65 -1.2(12) . . . . ?
C77 C72 C73 C74 -2.9(16) . . . . ?
C78 C72 C73 C74 -178.8(12) . . . . ?
C72 C73 C74 C75 1(2) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C75 C76 C77 -3(2) . . . . ?
C75 C76 C77 C72 1(2) . . . . ?
C73 C72 C77 C76 1.9(17) . . . . ?
C78 C72 C77 C76 177.5(13) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_s2_b
_database_code_depnum_ccdc_archive 'CCDC 1851819'
_audit_update_record             
;
2018-06-26 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT215_s2_b                
;
PROBLEM: Disordered C40B      has ADP max/min Ratio .....        6.7 Note
RESPONSE: Generated for carbon atoms in certain tert-butyl groups. These are likely disordered, but multiple conformations could not be modeled due to a lack of information from the difference map and overall low data to parameter ratio. 
;
_vrf_PLAT971_s2_b                
;
PROBLEM: Check Calcd Resid. Dens.  0.23A   From Np2             5.51 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT973_s2_b                
;
PROBLEM: Check Calcd Positive Resid. Density on       Np1       5.13 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT971_s2_b_2              
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Np1             3.37 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT972_s2_b                
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Np2            -3.44 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
_vrf_PLAT975_s2_b                
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From O1B             1.91 eA-3
RESPONSE: Generated because of significant electron density outside the metal atom locations. These artifacts are caused by systematic errors in the data due to the pseudo-symmetric relationship between heavy atoms. It is also possible that they indicate contribution of misaligned domains to the diffraction pattern, perhaps caused by mild radiolytic damage not observed in the uranium structure.
;
# Added during the CSD deposition process: Tuesday 26 June 2018 07:30 PM
# end Validation Reply Form

_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Np O6 Se2, 2(C7 H8)'
_chemical_formula_sum            'C78 H112 Np O6 Se2'
_chemical_formula_weight         1540.59
_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'
Np Np -11.4937 4.1493 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.5780(12)
_cell_length_b                   20.5093(15)
_cell_length_c                   21.1111(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.9910(10)
_cell_angle_gamma                90
_cell_volume                     7351.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         0.998
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                21344
_reflns_number_total             29482
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.403
_refine_diff_density_min         -3.078
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.473(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         29482
_refine_ls_number_restraints     1636
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.118
_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)+(0.0173P)²+43.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.527(16)
 0.473(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O5B)
Uanis(O5B) = Uanis(O6A)
Uanis(O3B) = Uanis(O3A)
Uanis(O4B) = Uanis(O4A)
Uanis(C67B) = Uanis(C60A)
Uanis(C57A) = Uanis(C60B)
Uanis(C58A) = Uanis(C59B)
Uanis(C59A) = Uanis(C58B)
Uanis(C29B) = Uanis(C29A)
Uanis(C34B) = Uanis(C30A)
Uanis(C33B) = Uanis(C31A)
Uanis(C32B) = Uanis(C32A)
Uanis(C33A) = Uanis(C31B)
Uanis(C30B) = Uanis(C34A)
Uanis(C43A) = Uanis(C43B)
Uanis(C48A) = Uanis(C48B)
Uanis(C47A) = Uanis(C47B)
Uanis(C46B) = Uanis(C46A)
Uanis(C45B) = Uanis(C45A)
Uanis(C44B) = Uanis(C44A)
Uanis(O5A) = Uanis(O6B)
Uanis(O1B) = Uanis(O2A)
Uanis(O1A) = Uanis(O2B)
Uanis(C61B) = Uanis(C61A)
Uanis(C62A) = Uanis(C62B)
Uanis(C63B) = Uanis(C63A)
Uanis(C64B) = Uanis(C64A)
Uanis(C1B) = Uanis(C15A)
Uanis(C20A) = Uanis(C6B)
Uanis(C2B) = Uanis(C16A)
Uanis(C17A) = Uanis(C3B)
Uanis(C4B) = Uanis(C18A)
Uanis(C19A) = Uanis(C5B)
Uanis(C1A) = Uanis(C15B)
Uanis(C2A) = Uanis(C16B)
Uanis(C3A) = Uanis(C17B)
Uanis(C18B) = Uanis(C4A)
Uanis(C19B) = Uanis(C5A)
Uanis(C20B) = Uanis(C6A)
Uanis(C15B) = Uanis(C1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C42B(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C41B(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) C40B(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40'(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) C42'(0.5) H42D(0.5) H42E(0.5) H42F(0.5)
 C41'(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C57A(H57C,H57D), C64A(H64C,H64D), C63A(H63C,H63D), C57B(H57A,H57B), C64B(H64A,
 H64B), C61A(H61C,H61D), C63B(H63A,H63B), C60B(H60A,H60B), C60A(H60C,H60D),
 C61B(H61A,H61B), C58A(H58C,H58D), C59B(H59A,H59B), C59A(H59C,H59D), C58B(H58A,
 H58B), C62B(H62A,H62B), C62A(H62C,H62D)
6.b Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C31A(H31A), C33B(H33B), C31B(H31B), C3B(H3B), C5A(H5A),
 C19A(H19A), C45B(H45B), C47A(H47A), C45A(H45A), C74B(H74B), C3A(H3A),
 C76B(H76B), C5B(H5B), C73A(H73A), C47B(H47B), C19B(H19B), C17B(H17B),
 C77B(H77B), C77A(H77A), C33A(H33A), C70B(H70B), C66A(H66A), C73B(H73B),
 C74A(H74A), C75A(H75A), C66B(H66B), C75B(H75B), C67A(H67A), C76A(H76A),
 C68A(H68A), C69B(H69B), C70A(H70A), C68B(H68B), C69A(H69A), C67B(H67B)
6.c Idealised Me refined as rotating group:
 C14A(H14D,H14E,H14F), C22A(H22D,H22E,H22F), C54A(H54D,H54E,H54F), C36A(H36D,
 H36E,H36F), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C13A(H13D,H13E,H13F),
 C54B(H54A,H54B,H54C), C37A(H37D,H37E,H37F), C27A(H27D,H27E,H27F), C51A(H51D,
 H51E,H51F), C26A(H26D,H26E,H26F), C28B(H28A,H28B,H28C), C24A(H24D,H24E,H24F),
 C12B(H12A,H12B,H12C), C56B(H56A,H56B,H56C), C52B(H52A,H52B,H52C), C24B(H24A,
 H24B,H24C), C26B(H26A,H26B,H26C), C10B(H10A,H10B,H10C), C55A(H55D,H55E,H55F),
 C38A(H38D,H38E,H38F), C23A(H23D,H23E,H23F), C13B(H13A,H13B,H13C), C78A(H78D,
 H78E,H78F), C12A(H12D,H12E,H12F), C8B(H8BA,H8BB,H8BC), C56A(H56D,H56E,H56F),
 C52A(H52D,H52E,H52F), C50A(H50D,H50E,H50F), C51B(H51A,H51B,H51C), C71B(H71D,
 H71E,H71F), C28A(H28D,H28E,H28F), C42A(H42G,H42H,H42I), C55B(H55A,H55B,H55C),
 C78B(H78A,H78B,H78C), C38B(H38A,H38B,H38C), C23B(H23A,H23B,H23C), C22B(H22A,
 H22B,H22C), C8A(H8AA,H8AB,H8AC), C27B(H27A,H27B,H27C), C14B(H14A,H14B,H14C),
 C37B(H37A,H37B,H37C), C50B(H50A,H50B,H50C), C10A(H10D,H10E,H10F), C36B(H36A,
 H36B,H36C), C40A(H40G,H40H,H40I), C41A(H41G,H41H,H41I), C42B(H42A,H42B,H42C),
 C41B(H41A,H41B,H41C), C40B(H40A,H40B,H40C), C71A(H71A,H71B,H71C), C40'(H40D,
 H40E,H40F), C42'(H42D,H42E,H42F), C41'(H41D,H41E,H41F)
;
_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
Np1 Np 0.63875(3) 0.26613(2) 0.15773(3) 0.0174(2) Uani 1 1 d . U . . .
Np2 Np 0.36415(3) 0.75399(2) 0.33840(3) 0.0154(2) Uani 1 1 d . U . . .
Se1A Se 0.73184(8) 0.27599(8) 0.05023(7) 0.0161(4) Uani 1 1 d . U . . .
Se2A Se 0.52561(8) 0.16476(8) 0.20691(7) 0.0193(4) Uani 1 1 d . U . . .
Se2B Se 0.48635(8) 0.65687(7) 0.29508(7) 0.0172(3) Uani 1 1 d . U . . .
Se1B Se 0.27298(8) 0.76710(8) 0.44619(7) 0.0176(4) Uani 1 1 d . U . . .
O4A O 0.5639(6) 0.2038(5) 0.0807(5) 0.0217(15) Uani 1 1 d . U . . .
O2A O 0.7140(6) 0.3547(5) 0.1657(5) 0.0191(16) Uani 1 1 d . U . . .
O1B O 0.2859(6) 0.8408(5) 0.3264(5) 0.0191(16) Uani 1 1 d . U . . .
O4B O 0.4416(6) 0.6981(5) 0.4185(5) 0.0217(15) Uani 1 1 d . U . . .
C32A C 0.3573(8) 0.2715(8) 0.2718(7) 0.0180(18) Uani 1 1 d . U . . .
O3B O 0.4370(5) 0.7969(5) 0.2808(5) 0.0219(14) Uani 1 1 d . U . . .
O3A O 0.5636(5) 0.3075(5) 0.2143(5) 0.0219(14) Uani 1 1 d . U . . .
C15A C 0.7763(8) 0.3771(7) 0.1460(7) 0.0159(19) Uani 1 1 d . U . . .
C17A C 0.8638(8) 0.3643(8) 0.0739(7) 0.019(2) Uani 1 1 d . U . . .
H17A H 0.875127 0.343193 0.038413 0.023 Uiso 1 1 calc R . . . .
C31A C 0.3968(8) 0.2214(8) 0.2505(7) 0.020(2) Uani 1 1 d . U . . .
H31A H 0.377409 0.179034 0.248216 0.024 Uiso 1 1 calc R . . . .
C2A C 0.8003(8) 0.2044(8) 0.0862(7) 0.020(2) Uani 1 1 d . U . . .
O5B O 0.4438(6) 0.8356(5) 0.4168(6) 0.0249(16) Uani 1 1 d . U . . .
C4A C 0.9169(8) 0.1431(7) 0.0915(8) 0.022(2) Uani 1 1 d . U . . .
C33B C 0.6145(8) 0.7185(8) 0.2517(7) 0.020(2) Uani 1 1 d . U . . .
H33B H 0.637509 0.677313 0.256427 0.024 Uiso 1 1 calc R . . . .
C31B C 0.6095(8) 0.8288(7) 0.2185(8) 0.0216(19) Uani 1 1 d . U . . .
H31B H 0.631751 0.862657 0.200026 0.026 Uiso 1 1 calc R . . . .
C3B C 0.1377(8) 0.8511(8) 0.4202(8) 0.019(2) Uani 1 1 d . U . . .
H3B H 0.127435 0.830956 0.456605 0.023 Uiso 1 1 calc R . . . .
C30A C 0.4667(8) 0.2348(7) 0.2321(7) 0.0182(19) Uani 1 1 d . U . . .
O6A O 0.5553(6) 0.3420(5) 0.0769(5) 0.0249(16) Uani 1 1 d . U . . .
C5A C 0.8948(9) 0.1018(8) 0.1349(8) 0.023(2) Uani 1 1 d . U . . .
H5A H 0.926748 0.066008 0.150248 0.028 Uiso 1 1 calc R . . . .
O5A O 0.7159(5) 0.2545(6) 0.2740(4) 0.029(2) Uani 1 1 d . U . . .
C19A C 0.8877(8) 0.4465(7) 0.1542(8) 0.022(2) Uani 1 1 d . U . . .
H19A H 0.918165 0.481606 0.174019 0.027 Uiso 1 1 calc R . . . .
C45B C 0.6135(8) 0.6074(7) 0.4011(7) 0.0188(19) Uani 1 1 d . U . . .
H45B H 0.637518 0.596628 0.368064 0.023 Uiso 1 1 calc R . . . .
C32B C 0.6493(7) 0.7692(7) 0.2285(7) 0.0180(18) Uani 1 1 d . U . . .
C44A C 0.4673(8) 0.1468(7) 0.1180(7) 0.0175(18) Uani 1 1 d . U . . .
C47A C 0.3954(8) 0.1090(7) -0.0067(7) 0.0182(19) Uani 1 1 d . U . . .
H47A H 0.371115 0.095431 -0.049146 0.022 Uiso 1 1 calc R . . . .
C34B C 0.5419(8) 0.7294(7) 0.2688(7) 0.0182(19) Uani 1 1 d . U . . .
C45A C 0.3963(8) 0.1128(7) 0.1059(7) 0.0188(19) Uani 1 1 d . U . . .
H45A H 0.375061 0.101912 0.140509 0.023 Uiso 1 1 calc R . . . .
C29A C 0.4977(7) 0.2978(7) 0.2352(6) 0.0137(17) Uani 1 1 d . U . . .
C44B C 0.5419(8) 0.6410(7) 0.3855(7) 0.0175(18) Uani 1 1 d . U . . .
C74B C -0.0429(10) 0.6767(10) 0.1541(9) 0.039(4) Uani 1 1 d . U . . .
H74B H -0.065911 0.643060 0.126190 0.047 Uiso 1 1 calc R . . . .
C6A C 0.8278(9) 0.1102(7) 0.1573(8) 0.023(2) Uani 1 1 d . U . . .
O2B O 0.2834(6) 0.6717(6) 0.3408(5) 0.0222(17) Uani 1 1 d . U . . .
C16A C 0.7964(8) 0.3461(7) 0.0946(7) 0.0174(19) Uani 1 1 d . U . . .
C3A C 0.8672(8) 0.1930(7) 0.0643(8) 0.019(2) Uani 1 1 d . U . . .
H3A H 0.878059 0.218866 0.031543 0.023 Uiso 1 1 calc R . . . .
C48B C 0.5345(8) 0.6360(8) 0.4980(7) 0.0196(19) Uani 1 1 d . U . . .
C35A C 0.2771(8) 0.2618(8) 0.2887(8) 0.024(3) Uani 1 1 d . U . . .
C76B C 0.0319(10) 0.7142(10) 0.2579(9) 0.031(4) Uani 1 1 d . U . . .
H76B H 0.059936 0.705523 0.300858 0.037 Uiso 1 1 calc R . . . .
C18A C 0.9129(8) 0.4133(7) 0.1059(9) 0.023(2) Uani 1 1 d . U . . .
C46A C 0.3576(8) 0.0955(7) 0.0426(7) 0.0205(19) Uani 1 1 d . U . . .
C5B C 0.1094(8) 0.9286(7) 0.3347(8) 0.022(2) Uani 1 1 d . U . . .
H5B H 0.076265 0.960977 0.312063 0.027 Uiso 1 1 calc R . . . .
O6B O 0.2880(5) 0.7359(6) 0.2227(5) 0.029(2) Uani 1 1 d . U . . .
O1A O 0.7228(6) 0.1855(5) 0.1609(5) 0.0222(17) Uani 1 1 d . U . . .
C73A C 0.9804(10) 0.2445(12) 0.2571(9) 0.038(4) Uani 1 1 d . U . . .
H73A H 0.958704 0.218680 0.220623 0.045 Uiso 1 1 calc R . . . .
C47B C 0.6066(8) 0.6040(7) 0.5110(7) 0.0182(19) Uani 1 1 d . U . . .
H47B H 0.628781 0.590743 0.553962 0.022 Uiso 1 1 calc R . . . .
C19B C 0.1166(9) 0.5855(8) 0.3763(8) 0.023(2) Uani 1 1 d . U . . .
H19B H 0.086577 0.548067 0.363992 0.028 Uiso 1 1 calc R . . . .
C29B C 0.5046(7) 0.7889(7) 0.2614(6) 0.0137(17) Uani 1 1 d . U . . .
C43A C 0.5021(8) 0.1651(7) 0.0682(7) 0.0172(17) Uani 1 1 d . U . . .
C48A C 0.4676(8) 0.1415(7) 0.0040(7) 0.0196(19) Uani 1 1 d . U . . .
C17B C 0.1422(8) 0.6809(7) 0.4403(8) 0.019(2) Uani 1 1 d . U . . .
H17B H 0.131228 0.708455 0.471753 0.023 Uiso 1 1 calc R . . . .
C39B C 0.7295(8) 0.7611(9) 0.2121(8) 0.027(4) Uani 1 1 d . U . . .
C14A C 0.7953(12) 0.0861(10) 0.2648(10) 0.047(5) Uani 1 1 d . U . . .
H14D H 0.845204 0.104131 0.287857 0.070 Uiso 1 1 calc GR . . . .
H14E H 0.781507 0.051281 0.290059 0.070 Uiso 1 1 calc GR . . . .
H14F H 0.755694 0.119461 0.258120 0.070 Uiso 1 1 calc GR . . . .
C49A C 0.2768(8) 0.0617(7) 0.0255(8) 0.022(3) Uani 1 1 d . U . . .
C18B C 0.0943(8) 0.6278(7) 0.4185(8) 0.022(2) Uani 1 1 d . U . . .
C1B C 0.2231(8) 0.8627(7) 0.3455(7) 0.0159(19) Uani 1 1 d . U . . .
C77B C 0.0230(9) 0.7771(11) 0.2374(8) 0.030(3) Uani 1 1 d . U . . .
H77B H 0.045530 0.810457 0.265981 0.036 Uiso 1 1 calc R . . . .
C25A C 0.7962(9) 0.4727(9) 0.2279(9) 0.033(4) Uani 1 1 d . U . . .
C20B C 0.1812(9) 0.5949(8) 0.3507(8) 0.023(2) Uani 1 1 d . U . . .
C43B C 0.5044(7) 0.6595(7) 0.4330(7) 0.0172(17) Uani 1 1 d . U . . .
C57A C 0.4683(8) 0.3366(9) 0.0570(9) 0.033(2) Uani 1 1 d . U . . .
H57C H 0.446455 0.345236 0.093900 0.040 Uiso 1 1 calc R . . . .
H57D H 0.452318 0.293263 0.040312 0.040 Uiso 1 1 calc R . . . .
C2B C 0.2053(8) 0.8335(7) 0.3991(8) 0.0174(19) Uani 1 1 d . U . . .
C16B C 0.2064(8) 0.6932(8) 0.4156(8) 0.020(2) Uani 1 1 d . U . . .
C22A C 1.0168(9) 0.4989(8) 0.1041(9) 0.035(4) Uani 1 1 d . U . . .
H22D H 0.977653 0.527614 0.078306 0.052 Uiso 1 1 calc GR . . . .
H22E H 1.066167 0.506197 0.093752 0.052 Uiso 1 1 calc GR . . . .
H22F H 1.022586 0.507430 0.149819 0.052 Uiso 1 1 calc GR . . . .
C30B C 0.5378(8) 0.8408(7) 0.2346(7) 0.0195(18) Uani 1 1 d . U . . .
C7A C 0.9974(9) 0.1334(10) 0.0741(9) 0.039(4) Uani 1 1 d . U . . .
C54A C 0.5168(9) 0.2223(8) -0.0664(7) 0.024(3) Uani 1 1 d . U . . .
H54D H 0.464788 0.239951 -0.082464 0.036 Uiso 1 1 calc GR . . . .
H54E H 0.545204 0.226956 -0.099372 0.036 Uiso 1 1 calc GR . . . .
H54F H 0.543955 0.245302 -0.027560 0.036 Uiso 1 1 calc GR . . . .
C36A C 0.2149(9) 0.3032(10) 0.2456(11) 0.046(6) Uani 1 1 d . U . . .
H36D H 0.230088 0.348181 0.251368 0.069 Uiso 1 1 calc GR . . . .
H36E H 0.165971 0.296937 0.256961 0.069 Uiso 1 1 calc GR . . . .
H36F H 0.208711 0.290986 0.200599 0.069 Uiso 1 1 calc GR . . . .
C65A C 0.2575(11) 0.3527(12) 0.0580(11) 0.056(5) Uani 1 1 d . U . . .
C77A C 1.0532(10) 0.2547(12) 0.3707(9) 0.053(5) Uani 1 1 d . U . . .
H77A H 1.080507 0.237127 0.410763 0.064 Uiso 1 1 calc R . . . .
C9A C 1.0637(10) 0.1576(11) 0.1312(11) 0.048(5) Uani 1 1 d . U . . .
H9AA H 1.055890 0.202953 0.138756 0.072 Uiso 1 1 calc GR . . . .
H9AB H 1.113328 0.151871 0.120839 0.072 Uiso 1 1 calc GR . . . .
H9AC H 1.063515 0.133098 0.169914 0.072 Uiso 1 1 calc GR . . . .
C72A C 1.0238(11) 0.2159(11) 0.3186(10) 0.046(4) Uani 1 1 d . U . . .
C64A C 0.8022(8) 0.2603(10) 0.2901(8) 0.035(3) Uani 1 1 d . U . . .
H64C H 0.817827 0.299705 0.271433 0.042 Uiso 1 1 calc R . . . .
H64D H 0.825288 0.222986 0.273744 0.042 Uiso 1 1 calc R . . . .
C4B C 0.0874(8) 0.8982(7) 0.3864(9) 0.023(2) Uani 1 1 d . U . . .
C33A C 0.3921(8) 0.3336(8) 0.2785(7) 0.0216(19) Uani 1 1 d . U . . .
H33A H 0.366932 0.367004 0.294978 0.026 Uiso 1 1 calc R . . . .
C6B C 0.1761(8) 0.9146(7) 0.3143(8) 0.021(2) Uani 1 1 d . U . . .
C9B C -0.0572(9) 0.8767(10) 0.3523(10) 0.041(5) Uani 1 1 d . U . . .
H9BA H -0.057770 0.891359 0.309010 0.061 Uiso 1 1 calc GR . . . .
H9BB H -0.107201 0.885750 0.360845 0.061 Uiso 1 1 calc GR . . . .
H9BC H -0.047497 0.830554 0.355455 0.061 Uiso 1 1 calc GR . . . .
C46B C 0.6483(8) 0.5903(7) 0.4644(7) 0.0205(19) Uani 1 1 d . U . . .
C53A C 0.5112(8) 0.1504(7) -0.0505(7) 0.021(3) Uani 1 1 d . U . . .
C20A C 0.8203(8) 0.4318(7) 0.1757(8) 0.021(2) Uani 1 1 d . U . . .
C49B C 0.7288(8) 0.5554(8) 0.4851(8) 0.025(3) Uani 1 1 d . U . . .
C21A C 0.9911(9) 0.4278(8) 0.0887(9) 0.031(4) Uani 1 1 d . U . . .
C13A C 0.8561(11) 0.0004(9) 0.2126(11) 0.051(5) Uani 1 1 d . U . . .
H13D H 0.861739 -0.015950 0.171416 0.077 Uiso 1 1 calc GR . . . .
H13E H 0.833963 -0.032954 0.234298 0.077 Uiso 1 1 calc GR . . . .
H13F H 0.906797 0.012791 0.239612 0.077 Uiso 1 1 calc GR . . . .
C63A C 0.8272(9) 0.2626(12) 0.3643(8) 0.052(4) Uani 1 1 d . U . . .
H63C H 0.825798 0.306794 0.380312 0.063 Uiso 1 1 calc R . . . .
H63D H 0.879715 0.244893 0.381227 0.063 Uiso 1 1 calc R . . . .
C54B C 0.4052(8) 0.6151(8) 0.5238(8) 0.029(4) Uani 1 1 d . U . . .
H54A H 0.380603 0.633693 0.481813 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.373925 0.624294 0.553874 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.409617 0.568711 0.519438 0.043 Uiso 1 1 calc GR . . . .
C37A C 0.2853(10) 0.2807(12) 0.3605(9) 0.053(6) Uani 1 1 d . U . . .
H37D H 0.324625 0.253748 0.388595 0.079 Uiso 1 1 calc GR . . . .
H37E H 0.235799 0.274540 0.370919 0.079 Uiso 1 1 calc GR . . . .
H37F H 0.300766 0.325606 0.366946 0.079 Uiso 1 1 calc GR . . . .
C27A C 0.7124(9) 0.5007(9) 0.1993(9) 0.037(4) Uani 1 1 d . U . . .
H27D H 0.712033 0.527214 0.161777 0.056 Uiso 1 1 calc GR . . . .
H27E H 0.697584 0.526702 0.232006 0.056 Uiso 1 1 calc GR . . . .
H27F H 0.675632 0.465472 0.186484 0.056 Uiso 1 1 calc GR . . . .
C51A C 0.2183(9) 0.1013(9) -0.0257(9) 0.037(4) Uani 1 1 d . U . . .
H51D H 0.213166 0.144039 -0.008734 0.055 Uiso 1 1 calc GR . . . .
H51E H 0.167995 0.079929 -0.036216 0.055 Uiso 1 1 calc GR . . . .
H51F H 0.236733 0.104973 -0.064606 0.055 Uiso 1 1 calc GR . . . .
C1A C 0.7810(9) 0.1685(8) 0.1357(7) 0.019(2) Uani 1 1 d . U . . .
C26A C 0.8510(10) 0.5313(9) 0.2499(10) 0.045(5) Uani 1 1 d . U . . .
H26D H 0.903806 0.516104 0.268037 0.067 Uiso 1 1 calc GR . . . .
H26E H 0.833772 0.555548 0.282500 0.067 Uiso 1 1 calc GR . . . .
H26F H 0.849676 0.558841 0.212847 0.067 Uiso 1 1 calc GR . . . .
C34A C 0.4630(8) 0.3484(7) 0.2618(7) 0.0195(18) Uani 1 1 d . U . . .
C57B C 0.4194(9) 0.8911(8) 0.4472(8) 0.033(4) Uani 1 1 d . U . . .
H57A H 0.381283 0.878305 0.470842 0.039 Uiso 1 1 calc R . . . .
H57B H 0.395002 0.922959 0.414206 0.039 Uiso 1 1 calc R . . . .
C64B C 0.2014(8) 0.7370(10) 0.2073(8) 0.035(3) Uani 1 1 d . U . . .
H64A H 0.182951 0.776687 0.223524 0.042 Uiso 1 1 calc R . . . .
H64B H 0.181651 0.699784 0.226474 0.042 Uiso 1 1 calc R . . . .
C72B C -0.0200(9) 0.7921(9) 0.1733(8) 0.030(3) Uani 1 1 d . U . . .
C28B C 0.2164(12) 0.5648(9) 0.2447(10) 0.045(5) Uani 1 1 d . U . . .
H28A H 0.166950 0.582241 0.219911 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.231462 0.529117 0.221218 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.255935 0.598238 0.251340 0.068 Uiso 1 1 calc GR . . . .
C61A C 0.6908(8) 0.2391(10) 0.3327(7) 0.037(3) Uani 1 1 d . U . . .
H61C H 0.652278 0.204222 0.323995 0.044 Uiso 1 1 calc R . . . .
H61D H 0.667403 0.277082 0.347610 0.044 Uiso 1 1 calc R . . . .
C24A C 1.0544(10) 0.3832(10) 0.1323(13) 0.062(7) Uani 1 1 d . U . . .
H24D H 1.051946 0.386536 0.177045 0.093 Uiso 1 1 calc GR . . . .
H24E H 1.105624 0.396450 0.128961 0.093 Uiso 1 1 calc GR . . . .
H24F H 1.044989 0.338841 0.117789 0.093 Uiso 1 1 calc GR . . . .
C12B C 0.1422(10) 1.0110(8) 0.2359(10) 0.044(5) Uani 1 1 d . U . . .
H12A H 0.089813 0.994271 0.218920 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.158028 1.034082 0.201860 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.142974 1.040099 0.271648 0.067 Uiso 1 1 calc GR . . . .
C7B C 0.0084(9) 0.9125(8) 0.4031(9) 0.029(3) Uani 1 1 d . U . . .
C56B C 0.4818(9) 0.7170(8) 0.5657(8) 0.029(4) Uani 1 1 d . U . . .
H56A H 0.533712 0.735198 0.580522 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.454549 0.721694 0.599363 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.453348 0.739508 0.526897 0.044 Uiso 1 1 calc GR . . . .
C52B C 0.7867(10) 0.5981(11) 0.5353(11) 0.055(6) Uani 1 1 d . U . . .
H52A H 0.789282 0.640667 0.517077 0.082 Uiso 1 1 calc GR . . . .
H52B H 0.837982 0.578489 0.545764 0.082 Uiso 1 1 calc GR . . . .
H52C H 0.768794 0.601854 0.574478 0.082 Uiso 1 1 calc GR . . . .
C24B C -0.0473(10) 0.6588(11) 0.3979(11) 0.057(6) Uani 1 1 d . U . . .
H24A H -0.034298 0.704115 0.405161 0.086 Uiso 1 1 calc GR . . . .
H24B H -0.095987 0.650051 0.409015 0.086 Uiso 1 1 calc GR . . . .
H24C H -0.052897 0.648331 0.352643 0.086 Uiso 1 1 calc GR . . . .
C70B C 0.7788(11) 0.8858(13) 0.4981(10) 0.061(6) Uani 1 1 d . U . . .
H70B H 0.798016 0.865559 0.538540 0.073 Uiso 1 1 calc R . . . .
C26B C 0.1521(11) 0.4827(8) 0.2988(11) 0.047(5) Uani 1 1 d . U . . .
H26A H 0.148689 0.465227 0.340197 0.071 Uiso 1 1 calc GR . . . .
H26B H 0.171677 0.449726 0.274822 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.100853 0.496431 0.274082 0.071 Uiso 1 1 calc GR . . . .
C10B C -0.0098(9) 0.9858(8) 0.3973(9) 0.034(4) Uani 1 1 d . U . . .
H10A H 0.030274 1.009186 0.428560 0.050 Uiso 1 1 calc GR . . . .
H10B H -0.060046 0.993668 0.405983 0.050 Uiso 1 1 calc GR . . . .
H10C H -0.011189 1.000379 0.353835 0.050 Uiso 1 1 calc GR . . . .
C53B C 0.4880(8) 0.6447(8) 0.5501(7) 0.024(3) Uani 1 1 d . U . . .
C63B C 0.1755(10) 0.7343(12) 0.1329(8) 0.052(4) Uani 1 1 d . U . . .
H63A H 0.125021 0.712545 0.117819 0.063 Uiso 1 1 calc R . . . .
H63B H 0.171716 0.777657 0.114023 0.063 Uiso 1 1 calc R . . . .
C65B C 0.7434(9) 0.8495(10) 0.4435(9) 0.039(4) Uani 1 1 d . U . . .
C21B C 0.0175(9) 0.6177(8) 0.4405(9) 0.031(4) Uani 1 1 d . U . . .
C60B C 0.5307(8) 0.8326(9) 0.4384(9) 0.033(2) Uani 1 1 d . U . . .
H60A H 0.553022 0.834131 0.400921 0.040 Uiso 1 1 calc R . . . .
H60B H 0.547720 0.792648 0.462523 0.040 Uiso 1 1 calc R . . . .
C11B C 0.1989(10) 0.9545(9) 0.2600(10) 0.033(4) Uani 1 1 d . U . . .
C55A C 0.5951(8) 0.1207(8) -0.0271(8) 0.029(4) Uani 1 1 d . U . . .
H55D H 0.622949 0.141174 0.013092 0.044 Uiso 1 1 calc GR . . . .
H55E H 0.623086 0.127690 -0.059972 0.044 Uiso 1 1 calc GR . . . .
H55F H 0.591074 0.074693 -0.019957 0.044 Uiso 1 1 calc GR . . . .
C38A C 0.2504(10) 0.1908(9) 0.2800(11) 0.044(5) Uani 1 1 d . U . . .
H38D H 0.245099 0.177751 0.235372 0.066 Uiso 1 1 calc GR . . . .
H38E H 0.200614 0.186328 0.290325 0.066 Uiso 1 1 calc GR . . . .
H38F H 0.288774 0.163633 0.308749 0.066 Uiso 1 1 calc GR . . . .
C66A C 0.2169(11) 0.3782(12) -0.0017(11) 0.059(5) Uani 1 1 d . U . . .
H66A H 0.196113 0.349565 -0.035968 0.071 Uiso 1 1 calc R . . . .
C11A C 0.8008(10) 0.0606(9) 0.2003(10) 0.041(4) Uani 1 1 d . U . . .
C73B C -0.0517(9) 0.7412(10) 0.1330(8) 0.035(4) Uani 1 1 d . U . . .
H73B H -0.080035 0.749975 0.090199 0.042 Uiso 1 1 calc R . . . .
C74A C 0.9728(11) 0.3092(12) 0.2547(13) 0.054(5) Uani 1 1 d . U . . .
H74A H 0.945089 0.327836 0.215338 0.065 Uiso 1 1 calc R . . . .
C23A C 0.9857(11) 0.4129(11) 0.0176(11) 0.055(5) Uani 1 1 d . U . . .
H23D H 0.975847 0.367227 0.009701 0.082 Uiso 1 1 calc GR . . . .
H23E H 1.034333 0.424474 0.007860 0.082 Uiso 1 1 calc GR . . . .
H23F H 0.943412 0.437617 -0.009834 0.082 Uiso 1 1 calc GR . . . .
C75A C 1.0036(13) 0.3509(13) 0.3076(15) 0.071(6) Uani 1 1 d . U . . .
H75A H 0.997270 0.395780 0.302943 0.085 Uiso 1 1 calc R . . . .
C13B C 0.2808(9) 0.9843(8) 0.2867(9) 0.034(4) Uani 1 1 d . U . . .
H13A H 0.280471 1.012387 0.322949 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.294701 1.008986 0.252717 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.318614 0.950051 0.301068 0.051 Uiso 1 1 calc GR . . . .
C25B C 0.2082(10) 0.5411(8) 0.3106(9) 0.034(4) Uani 1 1 d . U . . .
C66B C 0.7151(10) 0.8815(11) 0.3860(9) 0.048(4) Uani 1 1 d . U . . .
H66B H 0.690703 0.857933 0.348617 0.058 Uiso 1 1 calc R . . . .
C60A C 0.5781(10) 0.3967(10) 0.0434(11) 0.058(4) Uani 1 1 d . U . . .
H60C H 0.603267 0.381919 0.010159 0.070 Uiso 1 1 calc R . . . .
H60D H 0.614674 0.424407 0.074152 0.070 Uiso 1 1 calc R . . . .
C78A C 1.0346(13) 0.1485(12) 0.3245(14) 0.074(7) Uani 1 1 d . U . . .
H78D H 1.008329 0.131891 0.355750 0.111 Uiso 1 1 calc GR . . . .
H78E H 1.089886 0.138926 0.339188 0.111 Uiso 1 1 calc GR . . . .
H78F H 1.013133 0.128244 0.282711 0.111 Uiso 1 1 calc GR . . . .
C75B C 0.0011(9) 0.6633(10) 0.2178(9) 0.038(4) Uani 1 1 d . U . . .
H75B H 0.009293 0.620571 0.232671 0.045 Uiso 1 1 calc R . . . .
C61B C 0.3127(9) 0.7213(10) 0.1641(7) 0.037(3) Uani 1 1 d . U . . .
H61A H 0.354398 0.688965 0.173128 0.044 Uiso 1 1 calc R . . . .
H61B H 0.331731 0.760318 0.147210 0.044 Uiso 1 1 calc R . . . .
C12A C 0.7190(10) 0.0351(9) 0.1606(12) 0.058(6) Uani 1 1 d . U . . .
H12D H 0.681161 0.069840 0.154758 0.087 Uiso 1 1 calc GR . . . .
H12E H 0.702626 -0.000009 0.184110 0.087 Uiso 1 1 calc GR . . . .
H12F H 0.722685 0.019828 0.118555 0.087 Uiso 1 1 calc GR . . . .
C8B C 0.0079(11) 0.8897(10) 0.4702(10) 0.048(5) Uani 1 1 d . U . . .
H8BA H 0.015670 0.843380 0.473087 0.072 Uiso 1 1 calc GR . . . .
H8BB H -0.041808 0.900295 0.478590 0.072 Uiso 1 1 calc GR . . . .
H8BC H 0.049501 0.910890 0.502108 0.072 Uiso 1 1 calc GR . . . .
C56A C 0.4699(9) 0.1136(8) -0.1128(7) 0.027(3) Uani 1 1 d . U . . .
H56D H 0.462222 0.069004 -0.102098 0.041 Uiso 1 1 calc GR . . . .
H56E H 0.501797 0.115230 -0.143418 0.041 Uiso 1 1 calc GR . . . .
H56F H 0.419771 0.133447 -0.131954 0.041 Uiso 1 1 calc GR . . . .
C58A C 0.4405(11) 0.3876(10) 0.0034(11) 0.054(3) Uani 1 1 d . U . . .
H58C H 0.429739 0.367887 -0.039740 0.064 Uiso 1 1 calc R . . . .
H58D H 0.393238 0.409328 0.008168 0.064 Uiso 1 1 calc R . . . .
C52A C 0.2840(9) -0.0060(8) 0.0004(9) 0.032(4) Uani 1 1 d . U . . .
H52D H 0.303356 -0.003724 -0.038089 0.048 Uiso 1 1 calc GR . . . .
H52E H 0.233301 -0.026681 -0.010259 0.048 Uiso 1 1 calc GR . . . .
H52F H 0.320001 -0.030860 0.033614 0.048 Uiso 1 1 calc GR . . . .
C50A C 0.2444(10) 0.0547(9) 0.0853(9) 0.035(4) Uani 1 1 d . U . . .
H50D H 0.278852 0.027537 0.117216 0.052 Uiso 1 1 calc GR . . . .
H50E H 0.192987 0.035282 0.072490 0.052 Uiso 1 1 calc GR . . . .
H50F H 0.240772 0.096970 0.103889 0.052 Uiso 1 1 calc GR . . . .
C67A C 0.2062(13) 0.4419(14) -0.0124(14) 0.074(7) Uani 1 1 d . U . . .
H67A H 0.178690 0.455614 -0.053954 0.089 Uiso 1 1 calc R . . . .
C51B C 0.7642(10) 0.5473(11) 0.4256(10) 0.047(5) Uani 1 1 d . U . . .
H51A H 0.730762 0.519499 0.393622 0.070 Uiso 1 1 calc GR . . . .
H51B H 0.815659 0.528260 0.439823 0.070 Uiso 1 1 calc GR . . . .
H51C H 0.768018 0.589261 0.406455 0.070 Uiso 1 1 calc GR . . . .
C39A C 0.4990(9) 0.4165(8) 0.2708(9) 0.034(4) Uani 1 1 d . U . . .
C15B C 0.2274(9) 0.6536(8) 0.3681(7) 0.019(2) Uani 1 1 d . U . . .
C35B C 0.4974(8) 0.9083(7) 0.2218(8) 0.026(3) Uani 1 1 d . U . . .
C71B C 0.7360(14) 0.7782(12) 0.4477(16) 0.098(9) Uani 1 1 d . U . . .
H71D H 0.786510 0.758295 0.452007 0.147 Uiso 1 1 calc GR . . . .
H71E H 0.699576 0.762412 0.408600 0.147 Uiso 1 1 calc GR . . . .
H71F H 0.717010 0.767382 0.485117 0.147 Uiso 1 1 calc GR . . . .
C76A C 1.0409(13) 0.3261(15) 0.3627(15) 0.078(7) Uani 1 1 d . U . . .
H76A H 1.060510 0.353399 0.398381 0.093 Uiso 1 1 calc R . . . .
C68A C 0.2336(13) 0.4881(13) 0.0346(14) 0.072(6) Uani 1 1 d . U . . .
H68A H 0.224792 0.532314 0.026059 0.087 Uiso 1 1 calc R . . . .
C28A C 0.7965(10) 0.4319(9) 0.2879(8) 0.039(4) Uani 1 1 d . U . . .
H28D H 0.757223 0.398371 0.276277 0.059 Uiso 1 1 calc GR . . . .
H28E H 0.785101 0.459217 0.321233 0.059 Uiso 1 1 calc GR . . . .
H28F H 0.847386 0.412241 0.304286 0.059 Uiso 1 1 calc GR . . . .
C59B C 0.5557(11) 0.8913(10) 0.4818(11) 0.054(3) Uani 1 1 d . U . . .
H59A H 0.591187 0.878209 0.523139 0.064 Uiso 1 1 calc R . . . .
H59B H 0.582949 0.922254 0.460665 0.064 Uiso 1 1 calc R . . . .
C42A C 0.5834(9) 0.4116(9) 0.3189(9) 0.039(4) Uani 1 1 d . U . . .
H42G H 0.579681 0.392967 0.359654 0.058 Uiso 1 1 calc GR . . . .
H42H H 0.606036 0.454439 0.326620 0.058 Uiso 1 1 calc GR . . . .
H42I H 0.616127 0.384583 0.299764 0.058 Uiso 1 1 calc GR . . . .
C69B C 0.7856(13) 0.9533(15) 0.4923(14) 0.079(7) Uani 1 1 d . U . . .
H69B H 0.811294 0.977456 0.528954 0.095 Uiso 1 1 calc R . . . .
C55B C 0.5275(9) 0.6090(9) 0.6145(8) 0.035(4) Uani 1 1 d . U . . .
H55A H 0.533535 0.563672 0.605594 0.052 Uiso 1 1 calc GR . . . .
H55B H 0.495326 0.613308 0.644742 0.052 Uiso 1 1 calc GR . . . .
H55C H 0.578357 0.627838 0.633381 0.052 Uiso 1 1 calc GR . . . .
C78B C -0.0315(11) 0.8589(10) 0.1512(10) 0.049(5) Uani 1 1 d . U . . .
H78A H -0.086654 0.869057 0.139816 0.074 Uiso 1 1 calc GR . . . .
H78B H -0.011240 0.864605 0.113437 0.074 Uiso 1 1 calc GR . . . .
H78C H -0.004091 0.887492 0.185595 0.074 Uiso 1 1 calc GR . . . .
C38B C 0.5426(10) 0.9565(8) 0.1911(10) 0.039(4) Uani 1 1 d . U . . .
H38A H 0.594151 0.962983 0.219796 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.514982 0.997375 0.184217 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.547317 0.939831 0.149797 0.058 Uiso 1 1 calc GR . . . .
C23B C 0.0287(10) 0.6379(10) 0.5120(9) 0.047(5) Uani 1 1 d . U . . .
H23A H 0.073245 0.615407 0.539055 0.071 Uiso 1 1 calc GR . . . .
H23B H -0.017674 0.627012 0.525773 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.037527 0.684116 0.516087 0.071 Uiso 1 1 calc GR . . . .
C22B C -0.0079(10) 0.5462(8) 0.4347(9) 0.035(4) Uani 1 1 d . U . . .
H22A H -0.018055 0.532600 0.389828 0.053 Uiso 1 1 calc GR . . . .
H22B H -0.054978 0.541386 0.449400 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.033185 0.519867 0.461385 0.053 Uiso 1 1 calc GR . . . .
C8A C 1.0017(13) 0.1699(16) 0.0132(13) 0.105(11) Uani 1 1 d . U . . .
H8AA H 0.958729 0.156859 -0.022788 0.157 Uiso 1 1 calc GR . . . .
H8AB H 1.050666 0.160186 0.003002 0.157 Uiso 1 1 calc GR . . . .
H8AC H 0.998479 0.215905 0.020437 0.157 Uiso 1 1 calc GR . . . .
C27B C 0.2901(10) 0.5176(9) 0.3525(10) 0.047(5) Uani 1 1 d . U . . .
H27A H 0.328799 0.550646 0.352565 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.304559 0.478145 0.334188 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.287345 0.509649 0.396706 0.071 Uiso 1 1 calc GR . . . .
C70A C 0.2867(10) 0.3994(11) 0.1071(10) 0.054(5) Uani 1 1 d . U . . .
H70A H 0.314551 0.385805 0.148661 0.065 Uiso 1 1 calc R . . . .
C14B C 0.2001(10) 0.9107(9) 0.2011(9) 0.036(4) Uani 1 1 d . U . . .
H14A H 0.237527 0.876144 0.215101 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.214820 0.936160 0.168006 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.148681 0.892423 0.183410 0.055 Uiso 1 1 calc GR . . . .
C37B C 0.4907(9) 0.9375(8) 0.2860(9) 0.033(4) Uani 1 1 d . U . . .
H37A H 0.465419 0.906952 0.308338 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.460117 0.976844 0.277435 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.542369 0.947358 0.312958 0.050 Uiso 1 1 calc GR . . . .
C59A C 0.5049(11) 0.4325(10) 0.0131(12) 0.056(3) Uani 1 1 d . U . . .
H59C H 0.497652 0.467836 0.041506 0.067 Uiso 1 1 calc R . . . .
H59D H 0.507696 0.450821 -0.028563 0.067 Uiso 1 1 calc R . . . .
C50B C 0.7195(10) 0.4882(8) 0.5109(10) 0.045(5) Uani 1 1 d . U . . .
H50A H 0.701927 0.491739 0.550180 0.068 Uiso 1 1 calc GR . . . .
H50B H 0.769215 0.465961 0.520422 0.068 Uiso 1 1 calc GR . . . .
H50C H 0.681472 0.464212 0.478481 0.068 Uiso 1 1 calc GR . . . .
C10A C 1.0095(10) 0.0613(10) 0.0639(10) 0.051(5) Uani 1 1 d . U . . .
H10D H 1.017530 0.038831 0.105038 0.077 Uiso 1 1 calc GR . . . .
H10E H 1.054848 0.055459 0.047102 0.077 Uiso 1 1 calc GR . . . .
H10F H 0.963862 0.043913 0.033257 0.077 Uiso 1 1 calc GR . . . .
C36B C 0.4147(8) 0.9001(8) 0.1746(9) 0.034(4) Uani 1 1 d . U . . .
H36A H 0.419507 0.882279 0.133815 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.389114 0.941773 0.166968 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.383977 0.871095 0.193835 0.051 Uiso 1 1 calc GR . . . .
C68B C 0.7563(15) 0.9839(15) 0.4358(18) 0.087(7) Uani 1 1 d . U . . .
H68B H 0.759284 1.029039 0.432693 0.105 Uiso 1 1 calc R . . . .
C69A C 0.2742(13) 0.4659(13) 0.0941(13) 0.072(6) Uani 1 1 d . U . . .
H69A H 0.294298 0.495834 0.127381 0.086 Uiso 1 1 calc R . . . .
C40A C 0.4523(10) 0.4634(9) 0.3021(10) 0.045(5) Uani 1 1 d . U . . .
H40G H 0.399747 0.467452 0.274510 0.068 Uiso 1 1 calc GR . . . .
H40H H 0.477379 0.505410 0.307219 0.068 Uiso 1 1 calc GR . . . .
H40I H 0.450446 0.447088 0.344252 0.068 Uiso 1 1 calc GR . . . .
C41A C 0.5047(10) 0.4453(9) 0.2069(10) 0.043(4) Uani 1 1 d . U . . .
H41G H 0.534489 0.416667 0.186496 0.065 Uiso 1 1 calc GR . . . .
H41H H 0.530549 0.486889 0.214806 0.065 Uiso 1 1 calc GR . . . .
H41I H 0.452803 0.450871 0.178575 0.065 Uiso 1 1 calc GR . . . .
C42B C 0.7915(18) 0.734(2) 0.2767(17) 0.040(9) Uani 0.5 1 d . U P A 1
H42A H 0.795812 0.765133 0.311811 0.060 Uiso 0.5 1 calc GR . P A 1
H42B H 0.841983 0.728985 0.267885 0.060 Uiso 0.5 1 calc GR . P A 1
H42C H 0.773641 0.693274 0.289070 0.060 Uiso 0.5 1 calc GR . P A 1
C41B C 0.7674(19) 0.8263(18) 0.203(2) 0.038(8) Uani 0.5 1 d . U P A 1
H41A H 0.738390 0.845924 0.162299 0.056 Uiso 0.5 1 calc GR . P A 1
H41B H 0.820806 0.819004 0.200937 0.056 Uiso 0.5 1 calc GR . P A 1
H41C H 0.766821 0.854720 0.238554 0.056 Uiso 0.5 1 calc GR . P A 1
C58B C 0.4889(10) 0.9194(10) 0.4925(12) 0.056(3) Uani 1 1 d . U . . .
H58A H 0.489935 0.966085 0.485666 0.067 Uiso 1 1 calc R . . . .
H58B H 0.486932 0.911611 0.537349 0.067 Uiso 1 1 calc R . . . .
C40B C 0.7258(19) 0.715(2) 0.1595(19) 0.043(9) Uani 0.5 1 d . U P A 1
H40A H 0.703217 0.675048 0.169216 0.064 Uiso 0.5 1 calc GR . P A 1
H40B H 0.778027 0.707216 0.155043 0.064 Uiso 0.5 1 calc GR . P A 1
H40C H 0.693887 0.732884 0.119239 0.064 Uiso 0.5 1 calc GR . P A 1
C62B C 0.2405(10) 0.6953(11) 0.1156(9) 0.055(4) Uani 1 1 d . U . . .
H62A H 0.233998 0.648912 0.121599 0.066 Uiso 1 1 calc R . . . .
H62B H 0.242486 0.703361 0.070790 0.066 Uiso 1 1 calc R . . . .
C62A C 0.7633(10) 0.2184(11) 0.3835(9) 0.055(4) Uani 1 1 d . U . . .
H62C H 0.774303 0.172426 0.379793 0.066 Uiso 1 1 calc R . . . .
H62D H 0.759169 0.227677 0.427498 0.066 Uiso 1 1 calc R . . . .
C71A C 0.2715(13) 0.2822(12) 0.0686(14) 0.084(7) Uani 1 1 d . U . . .
H71A H 0.223311 0.261057 0.070287 0.127 Uiso 1 1 calc GR . . . .
H71B H 0.310496 0.275243 0.109242 0.127 Uiso 1 1 calc GR . . . .
H71C H 0.289830 0.264241 0.033210 0.127 Uiso 1 1 calc GR . . . .
C67B C 0.7216(11) 0.9468(12) 0.3821(12) 0.058(4) Uani 1 1 d . U . . .
H67B H 0.701976 0.967274 0.341897 0.070 Uiso 1 1 calc R . . . .
C40' C 0.7144(18) 0.770(2) 0.1340(15) 0.036(9) Uani 0.5 1 d . U P A 2
H40D H 0.677867 0.737883 0.111680 0.055 Uiso 0.5 1 calc GR . P A 2
H40E H 0.763304 0.765691 0.122189 0.055 Uiso 0.5 1 calc GR . P A 2
H40F H 0.693064 0.812958 0.121691 0.055 Uiso 0.5 1 calc GR . P A 2
C42' C 0.7598(19) 0.6913(17) 0.2238(19) 0.035(8) Uani 0.5 1 d . U P A 2
H42D H 0.767447 0.680376 0.269198 0.053 Uiso 0.5 1 calc GR . P A 2
H42E H 0.808895 0.687535 0.212136 0.053 Uiso 0.5 1 calc GR . P A 2
H42F H 0.722005 0.662001 0.197284 0.053 Uiso 0.5 1 calc GR . P A 2
C41' C 0.786(2) 0.807(2) 0.250(2) 0.039(8) Uani 0.5 1 d . U P A 2
H41D H 0.768845 0.850361 0.238265 0.059 Uiso 0.5 1 calc GR . P A 2
H41E H 0.836375 0.799569 0.241441 0.059 Uiso 0.5 1 calc GR . P A 2
H41F H 0.790418 0.799928 0.295946 0.059 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np1 Se1A 3.1289(15) . ?
Np1 Se2A 3.2287(17) . ?
Np1 O4A 2.214(10) . ?
Np1 O2A 2.228(11) . ?
Np1 O3A 2.168(9) . ?
Np1 O6A 2.488(11) . ?
Np1 O5A 2.490(9) . ?
Np1 O1A 2.207(11) . ?
Np2 Se2B 3.2303(16) . ?
Np2 Se1B 3.1154(15) . ?
Np2 O1B 2.223(10) . ?
Np2 O4B 2.199(10) . ?
Np2 O3B 2.167(9) . ?
Np2 O5B 2.510(11) . ?
Np2 O2B 2.215(11) . ?
Np2 O6B 2.490(10) . ?
Se1A C2A 1.926(15) . ?
Se1A C16A 1.919(14) . ?
Se2A C30A 1.925(14) . ?
Se2A C44A 1.928(14) . ?
Se2B C34B 1.938(14) . ?
Se2B C44B 1.934(14) . ?
Se1B C2B 1.910(15) . ?
Se1B C16B 1.921(15) . ?
O4A C43A 1.315(16) . ?
O2A C15A 1.348(17) . ?
O1B C1B 1.347(16) . ?
O4B C43B 1.330(16) . ?
C32A C31A 1.380(19) . ?
C32A C35A 1.554(17) . ?
C32A C33A 1.40(2) . ?
O3B C29B 1.363(14) . ?
O3A C29A 1.358(15) . ?
C15A C16A 1.38(2) . ?
C15A C20A 1.41(2) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.415(19) . ?
C17A C18A 1.38(2) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.407(18) . ?
C2A C3A 1.390(19) . ?
C2A C1A 1.39(2) . ?
O5B C57B 1.426(18) . ?
O5B C60B 1.478(17) . ?
C4A C5A 1.38(2) . ?
C4A C3A 1.37(2) . ?
C4A C7A 1.56(2) . ?
C33B H33B 0.9300 . ?
C33B C32B 1.361(19) . ?
C33B C34B 1.430(18) . ?
C31B H31B 0.9300 . ?
C31B C32B 1.40(2) . ?
C31B C30B 1.411(19) . ?
C3B H3B 0.9300 . ?
C3B C2B 1.419(19) . ?
C3B C4B 1.38(2) . ?
C30A C29A 1.40(2) . ?
O6A C57A 1.481(16) . ?
O6A C60A 1.44(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.39(2) . ?
O5A C64A 1.470(15) . ?
O5A C61A 1.454(17) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.39(2) . ?
C19A C20A 1.408(19) . ?
C45B H45B 0.9300 . ?
C45B C44B 1.398(18) . ?
C45B C46B 1.36(2) . ?
C32B C39B 1.545(17) . ?
C44A C45A 1.394(18) . ?
C44A C43A 1.397(19) . ?
C47A H47A 0.9300 . ?
C47A C46A 1.40(2) . ?
C47A C48A 1.399(19) . ?
C34B C29B 1.38(2) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.38(2) . ?
C29A C34A 1.393(19) . ?
C44B C43B 1.386(19) . ?
C74B H74B 0.9300 . ?
C74B C73B 1.39(3) . ?
C74B C75B 1.39(2) . ?
C6A C1A 1.45(2) . ?
C6A C11A 1.52(2) . ?
O2B C15B 1.316(17) . ?
C3A H3A 0.9300 . ?
C48B C47B 1.389(19) . ?
C48B C43B 1.42(2) . ?
C48B C53B 1.54(2) . ?
C35A C36A 1.49(2) . ?
C35A C37A 1.53(2) . ?
C35A C38A 1.53(2) . ?
C76B H76B 0.9300 . ?
C76B C77B 1.36(3) . ?
C76B C75B 1.37(2) . ?
C18A C21A 1.54(2) . ?
C46A C49A 1.536(18) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.40(2) . ?
C5B C6B 1.379(19) . ?
O6B C64B 1.471(16) . ?
O6B C61B 1.445(17) . ?
O1A C1A 1.316(17) . ?
C73A H73A 0.9300 . ?
C73A C72A 1.45(3) . ?
C73A C74A 1.33(3) . ?
C47B H47B 0.9300 . ?
C47B C46B 1.399(19) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.37(2) . ?
C19B C20B 1.39(2) . ?
C29B C30B 1.402(19) . ?
C43A C48A 1.42(2) . ?
C48A C53A 1.55(2) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.38(2) . ?
C17B C16B 1.38(2) . ?
C39B C42B 1.61(4) . ?
C39B C41B 1.53(4) . ?
C39B C40B 1.44(4) . ?
C39B C40' 1.61(3) . ?
C39B C42' 1.53(4) . ?
C39B C41' 1.45(4) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C14A C11A 1.48(3) . ?
C49A C51A 1.52(2) . ?
C49A C52A 1.50(2) . ?
C49A C50A 1.52(2) . ?
C18B C21B 1.55(2) . ?
C1B C2B 1.39(2) . ?
C1B C6B 1.40(2) . ?
C77B H77B 0.9300 . ?
C77B C72B 1.40(2) . ?
C25A C20A 1.53(2) . ?
C25A C27A 1.55(2) . ?
C25A C26A 1.54(2) . ?
C25A C28A 1.52(3) . ?
C20B C25B 1.54(2) . ?
C20B C15B 1.44(2) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A C58A 1.53(3) . ?
C16B C15B 1.41(2) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C22A C21A 1.54(2) . ?
C30B C35B 1.55(2) . ?
C7A C9A 1.53(3) . ?
C7A C8A 1.51(3) . ?
C7A C10A 1.52(3) . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C54A C53A 1.52(2) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C65A C66A 1.38(3) . ?
C65A C70A 1.41(3) . ?
C65A C71A 1.48(3) . ?
C77A H77A 0.9300 . ?
C77A C72A 1.35(3) . ?
C77A C76A 1.48(3) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C72A C78A 1.40(3) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C64A C63A 1.51(2) . ?
C4B C7B 1.55(2) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.414(19) . ?
C6B C11B 1.54(2) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C7B 1.54(2) . ?
C46B C49B 1.546(19) . ?
C53A C55A 1.554(19) . ?
C53A C56A 1.53(2) . ?
C49B C52B 1.54(2) . ?
C49B C51B 1.55(2) . ?
C49B C50B 1.50(2) . ?
C21A C24A 1.55(2) . ?
C21A C23A 1.51(3) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A C11A 1.55(2) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C62A 1.58(3) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C54B C53B 1.541(19) . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C34A C39A 1.52(2) . ?
C57B H57A 0.9700 . ?
C57B H57B 0.9700 . ?
C57B C58B 1.46(2) . ?
C64B H64A 0.9700 . ?
C64B H64B 0.9700 . ?
C64B C63B 1.52(2) . ?
C72B C73B 1.37(2) . ?
C72B C78B 1.44(3) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
C28B C25B 1.52(2) . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.50(2) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12B C11B 1.53(2) . ?
C7B C10B 1.54(2) . ?
C7B C8B 1.49(2) . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C56B C53B 1.53(2) . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C24B C21B 1.51(2) . ?
C70B H70B 0.9300 . ?
C70B C65B 1.38(3) . ?
C70B C69B 1.40(3) . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C26B C25B 1.53(2) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C53B C55B 1.54(2) . ?
C63B H63A 0.9700 . ?
C63B H63B 0.9700 . ?
C63B C62B 1.51(3) . ?
C65B C66B 1.36(2) . ?
C65B C71B 1.47(3) . ?
C21B C23B 1.53(2) . ?
C21B C22B 1.53(2) . ?
C60B H60A 0.9700 . ?
C60B H60B 0.9700 . ?
C60B C59B 1.51(3) . ?
C11B C13B 1.53(2) . ?
C11B C14B 1.54(2) . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.33(3) . ?
C11A C12A 1.56(2) . ?
C73B H73B 0.9300 . ?
C74A H74A 0.9300 . ?
C74A C75A 1.40(3) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C75A H75A 0.9300 . ?
C75A C76A 1.28(3) . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C25B C27B 1.56(2) . ?
C66B H66B 0.9300 . ?
C66B C67B 1.35(3) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C59A 1.48(2) . ?
C78A H78D 0.9600 . ?
C78A H78E 0.9600 . ?
C78A H78F 0.9600 . ?
C75B H75B 0.9300 . ?
C61B H61A 0.9700 . ?
C61B H61B 0.9700 . ?
C61B C62B 1.51(2) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C58A C59A 1.43(3) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C67A H67A 0.9300 . ?
C67A C68A 1.37(3) . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C39A C42A 1.57(2) . ?
C39A C40A 1.52(2) . ?
C39A C41A 1.50(2) . ?
C35B C38B 1.52(2) . ?
C35B C37B 1.51(2) . ?
C35B C36B 1.54(2) . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
C76A H76A 0.9300 . ?
C68A H68A 0.9300 . ?
C68A C69A 1.35(3) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C59B H59A 0.9700 . ?
C59B H59B 0.9700 . ?
C59B C58B 1.38(3) . ?
C42A H42G 0.9600 . ?
C42A H42H 0.9600 . ?
C42A H42I 0.9600 . ?
C69B H69B 0.9300 . ?
C69B C68B 1.33(4) . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C78B H78A 0.9600 . ?
C78B H78B 0.9600 . ?
C78B H78C 0.9600 . ?
C38B H38A 0.9600 . ?
C38B H38B 0.9600 . ?
C38B H38C 0.9600 . ?
C23B H23A 0.9600 . ?
C23B H23B 0.9600 . ?
C23B H23C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C70A H70A 0.9300 . ?
C70A C69A 1.40(3) . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9600 . ?
C37B H37C 0.9600 . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C36B H36A 0.9600 . ?
C36B H36B 0.9600 . ?
C36B H36C 0.9600 . ?
C68B H68B 0.9300 . ?
C68B C67B 1.37(3) . ?
C69A H69A 0.9300 . ?
C40A H40G 0.9600 . ?
C40A H40H 0.9600 . ?
C40A H40I 0.9600 . ?
C41A H41G 0.9600 . ?
C41A H41H 0.9600 . ?
C41A H41I 0.9600 . ?
C42B H42A 0.9600 . ?
C42B H42B 0.9600 . ?
C42B H42C 0.9600 . ?
C41B H41A 0.9600 . ?
C41B H41B 0.9600 . ?
C41B H41C 0.9600 . ?
C58B H58A 0.9700 . ?
C58B H58B 0.9700 . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C62B H62A 0.9700 . ?
C62B H62B 0.9700 . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C67B H67B 0.9300 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 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
Se1A Np1 Se2A 139.12(5) . . ?
O4A Np1 Se1A 80.1(3) . . ?
O4A Np1 Se2A 64.3(3) . . ?
O4A Np1 O2A 139.0(4) . . ?
O4A Np1 O6A 74.0(4) . . ?
O4A Np1 O5A 137.5(4) . . ?
O2A Np1 Se1A 65.8(3) . . ?
O2A Np1 Se2A 154.7(3) . . ?
O2A Np1 O6A 77.0(4) . . ?
O2A Np1 O5A 80.9(4) . . ?
O3A Np1 Se1A 151.8(3) . . ?
O3A Np1 Se2A 64.0(3) . . ?
O3A Np1 O4A 107.4(4) . . ?
O3A Np1 O2A 94.3(4) . . ?
O3A Np1 O6A 78.4(4) . . ?
O3A Np1 O5A 75.4(3) . . ?
O3A Np1 O1A 140.7(4) . . ?
O6A Np1 Se1A 77.8(2) . . ?
O6A Np1 Se2A 108.7(2) . . ?
O6A Np1 O5A 144.1(4) . . ?
O5A Np1 Se1A 117.87(19) . . ?
O5A Np1 Se2A 81.1(2) . . ?
O1A Np1 Se1A 66.4(3) . . ?
O1A Np1 Se2A 88.3(2) . . ?
O1A Np1 O4A 81.7(4) . . ?
O1A Np1 O2A 103.2(4) . . ?
O1A Np1 O6A 139.5(4) . . ?
O1A Np1 O5A 73.1(4) . . ?
Se1B Np2 Se2B 139.94(4) . . ?
O1B Np2 Se2B 154.0(3) . . ?
O1B Np2 Se1B 66.0(3) . . ?
O1B Np2 O5B 76.4(4) . . ?
O1B Np2 O6B 81.3(4) . . ?
O4B Np2 Se2B 64.7(3) . . ?
O4B Np2 Se1B 79.4(3) . . ?
O4B Np2 O1B 138.2(4) . . ?
O4B Np2 O5B 73.2(4) . . ?
O4B Np2 O2B 81.8(4) . . ?
O4B Np2 O6B 138.2(4) . . ?
O3B Np2 Se2B 63.9(3) . . ?
O3B Np2 Se1B 149.8(3) . . ?
O3B Np2 O1B 92.8(4) . . ?
O3B Np2 O4B 107.8(4) . . ?
O3B Np2 O5B 77.8(4) . . ?
O3B Np2 O2B 143.0(4) . . ?
O3B Np2 O6B 75.9(3) . . ?
O5B Np2 Se2B 107.4(2) . . ?
O5B Np2 Se1B 76.4(2) . . ?
O2B Np2 Se2B 90.8(3) . . ?
O2B Np2 Se1B 66.1(3) . . ?
O2B Np2 O1B 103.4(4) . . ?
O2B Np2 O5B 138.1(4) . . ?
O2B Np2 O6B 74.0(4) . . ?
O6B Np2 Se2B 81.9(2) . . ?
O6B Np2 Se1B 118.8(2) . . ?
O6B Np2 O5B 144.3(4) . . ?
C2A Se1A Np1 93.2(4) . . ?
C16A Se1A Np1 92.8(4) . . ?
C16A Se1A C2A 98.5(6) . . ?
C30A Se2A Np1 91.6(4) . . ?
C30A Se2A C44A 102.9(6) . . ?
C44A Se2A Np1 91.5(4) . . ?
C34B Se2B Np2 91.7(4) . . ?
C44B Se2B Np2 91.5(4) . . ?
C44B Se2B C34B 104.4(6) . . ?
C2B Se1B Np2 92.9(5) . . ?
C2B Se1B C16B 98.3(6) . . ?
C16B Se1B Np2 94.0(4) . . ?
C43A O4A Np1 143.0(9) . . ?
C15A O2A Np1 140.2(9) . . ?
C1B O1B Np2 139.9(9) . . ?
C43B O4B Np2 143.1(9) . . ?
C31A C32A C35A 122.8(14) . . ?
C31A C32A C33A 117.8(12) . . ?
C33A C32A C35A 119.4(13) . . ?
C29B O3B Np2 143.8(9) . . ?
C29A O3A Np1 144.6(9) . . ?
O2A C15A C16A 118.6(13) . . ?
O2A C15A C20A 121.9(13) . . ?
C16A C15A C20A 119.5(13) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C18A C17A C16A 120.5(14) . . ?
C32A C31A H31A 120.2 . . ?
C32A C31A C30A 119.5(14) . . ?
C30A C31A H31A 120.2 . . ?
C3A C2A Se1A 119.5(12) . . ?
C3A C2A C1A 123.6(14) . . ?
C1A C2A Se1A 116.8(11) . . ?
C57B O5B Np2 130.4(8) . . ?
C57B O5B C60B 107.5(11) . . ?
C60B O5B Np2 122.0(9) . . ?
C5A C4A C7A 120.5(14) . . ?
C3A C4A C5A 118.6(13) . . ?
C3A C4A C7A 120.8(14) . . ?
C32B C33B H33B 120.5 . . ?
C32B C33B C34B 118.9(14) . . ?
C34B C33B H33B 120.5 . . ?
C32B C31B H31B 118.0 . . ?
C32B C31B C30B 124.0(14) . . ?
C30B C31B H31B 118.0 . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C4B C3B C2B 119.5(14) . . ?
C31A C30A Se2A 120.0(11) . . ?
C29A C30A Se2A 118.2(9) . . ?
C29A C30A C31A 121.7(13) . . ?
C57A O6A Np1 122.0(9) . . ?
C60A O6A Np1 129.4(9) . . ?
C60A O6A C57A 108.6(12) . . ?
C4A C5A H5A 117.9 . . ?
C4A C5A C6A 124.1(15) . . ?
C6A C5A H5A 117.9 . . ?
C64A O5A Np1 119.1(8) . . ?
C61A O5A Np1 130.8(7) . . ?
C61A O5A C64A 110.1(10) . . ?
C18A C19A H19A 117.0 . . ?
C18A C19A C20A 125.9(14) . . ?
C20A C19A H19A 117.0 . . ?
C44B C45B H45B 119.8 . . ?
C46B C45B H45B 119.8 . . ?
C46B C45B C44B 120.3(13) . . ?
C33B C32B C31B 118.0(12) . . ?
C33B C32B C39B 121.4(14) . . ?
C31B C32B C39B 120.6(13) . . ?
C45A C44A Se2A 119.9(11) . . ?
C45A C44A C43A 122.9(13) . . ?
C43A C44A Se2A 117.1(10) . . ?
C46A C47A H47A 118.0 . . ?
C48A C47A H47A 118.0 . . ?
C48A C47A C46A 124.0(14) . . ?
C33B C34B Se2B 120.0(11) . . ?
C29B C34B Se2B 116.9(9) . . ?
C29B C34B C33B 122.8(13) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0(13) . . ?
C46A C45A H45A 120.0 . . ?
O3A C29A C30A 118.4(12) . . ?
O3A C29A C34A 121.4(12) . . ?
C34A C29A C30A 120.1(11) . . ?
C45B C44B Se2B 120.5(11) . . ?
C43B C44B Se2B 117.1(10) . . ?
C43B C44B C45B 122.2(13) . . ?
C73B C74B H74B 120.5 . . ?
C73B C74B C75B 119.0(17) . . ?
C75B C74B H74B 120.5 . . ?
C5A C6A C1A 117.1(14) . . ?
C5A C6A C11A 122.9(14) . . ?
C1A C6A C11A 120.0(13) . . ?
C15B O2B Np2 141.5(10) . . ?
C15A C16A Se1A 119.3(10) . . ?
C15A C16A C17A 121.7(14) . . ?
C17A C16A Se1A 118.9(11) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A C2A 119.2(15) . . ?
C4A C3A H3A 120.4 . . ?
C47B C48B C43B 116.3(13) . . ?
C47B C48B C53B 122.6(13) . . ?
C43B C48B C53B 121.1(12) . . ?
C36A C35A C32A 110.6(13) . . ?
C36A C35A C37A 109.0(15) . . ?
C36A C35A C38A 108.4(15) . . ?
C37A C35A C32A 109.6(13) . . ?
C38A C35A C32A 111.3(13) . . ?
C38A C35A C37A 108.0(15) . . ?
C77B C76B H76B 118.9 . . ?
C77B C76B C75B 122.3(18) . . ?
C75B C76B H76B 118.9 . . ?
C17A C18A C19A 115.9(13) . . ?
C17A C18A C21A 120.5(14) . . ?
C19A C18A C21A 123.5(14) . . ?
C47A C46A C49A 120.1(13) . . ?
C45A C46A C47A 117.3(13) . . ?
C45A C46A C49A 122.6(13) . . ?
C4B C5B H5B 117.2 . . ?
C6B C5B H5B 117.2 . . ?
C6B C5B C4B 125.6(15) . . ?
C64B O6B Np2 118.5(8) . . ?
C61B O6B Np2 131.8(8) . . ?
C61B O6B C64B 109.7(11) . . ?
C1A O1A Np1 140.4(10) . . ?
C72A C73A H73A 121.3 . . ?
C74A C73A H73A 121.3 . . ?
C74A C73A C72A 117(2) . . ?
C48B C47B H47B 117.5 . . ?
C48B C47B C46B 124.9(13) . . ?
C46B C47B H47B 117.5 . . ?
C18B C19B H19B 117.8 . . ?
C18B C19B C20B 124.3(15) . . ?
C20B C19B H19B 117.8 . . ?
O3B C29B C34B 120.1(12) . . ?
O3B C29B C30B 121.0(12) . . ?
C34B C29B C30B 118.9(11) . . ?
O4A C43A C44A 120.7(13) . . ?
O4A C43A C48A 121.6(13) . . ?
C44A C43A C48A 117.6(12) . . ?
C47A C48A C43A 117.6(13) . . ?
C47A C48A C53A 122.6(13) . . ?
C43A C48A C53A 119.8(12) . . ?
C18B C17B H17B 119.8 . . ?
C18B C17B C16B 120.4(15) . . ?
C16B C17B H17B 119.8 . . ?
C32B C39B C42B 107.6(15) . . ?
C32B C39B C40' 107.4(16) . . ?
C41B C39B C32B 113.0(17) . . ?
C41B C39B C42B 101(2) . . ?
C40B C39B C32B 112.4(17) . . ?
C40B C39B C42B 108(2) . . ?
C40B C39B C41B 114(2) . . ?
C42' C39B C32B 111.4(17) . . ?
C42' C39B C40' 103(2) . . ?
C41' C39B C32B 110.0(19) . . ?
C41' C39B C40' 114(2) . . ?
C41' C39B C42' 111(2) . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
C51A C49A C46A 110.0(13) . . ?
C51A C49A C50A 108.1(13) . . ?
C52A C49A C46A 110.0(12) . . ?
C52A C49A C51A 110.3(14) . . ?
C52A C49A C50A 106.8(13) . . ?
C50A C49A C46A 111.6(13) . . ?
C19B C18B C17B 117.5(14) . . ?
C19B C18B C21B 121.8(14) . . ?
C17B C18B C21B 120.7(14) . . ?
O1B C1B C2B 118.4(13) . . ?
O1B C1B C6B 122.8(13) . . ?
C2B C1B C6B 118.8(13) . . ?
C76B C77B H77B 119.8 . . ?
C76B C77B C72B 120.4(18) . . ?
C72B C77B H77B 119.8 . . ?
C20A C25A C27A 109.6(14) . . ?
C20A C25A C26A 112.2(13) . . ?
C26A C25A C27A 106.6(14) . . ?
C28A C25A C20A 110.9(15) . . ?
C28A C25A C27A 109.1(14) . . ?
C28A C25A C26A 108.2(15) . . ?
C19B C20B C25B 120.8(14) . . ?
C19B C20B C15B 118.5(14) . . ?
C15B C20B C25B 120.3(13) . . ?
O4B C43B C44B 121.2(13) . . ?
O4B C43B C48B 120.2(12) . . ?
C44B C43B C48B 118.5(13) . . ?
O6A C57A H57C 110.6 . . ?
O6A C57A H57D 110.6 . . ?
O6A C57A C58A 105.5(13) . . ?
H57C C57A H57D 108.8 . . ?
C58A C57A H57C 110.6 . . ?
C58A C57A H57D 110.6 . . ?
C3B C2B Se1B 118.5(11) . . ?
C1B C2B Se1B 119.4(10) . . ?
C1B C2B C3B 122.1(14) . . ?
C17B C16B Se1B 120.2(12) . . ?
C17B C16B C15B 123.3(14) . . ?
C15B C16B Se1B 116.5(11) . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
C31B C30B C35B 120.9(13) . . ?
C29B C30B C31B 117.1(13) . . ?
C29B C30B C35B 122.0(12) . . ?
C9A C7A C4A 108.9(15) . . ?
C8A C7A C4A 112.7(14) . . ?
C8A C7A C9A 108.5(19) . . ?
C8A C7A C10A 108.9(19) . . ?
C10A C7A C4A 109.0(15) . . ?
C10A C7A C9A 108.7(15) . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C66A C65A C70A 115(2) . . ?
C66A C65A C71A 122(2) . . ?
C70A C65A C71A 123(2) . . ?
C72A C77A H77A 120.8 . . ?
C72A C77A C76A 118(2) . . ?
C76A C77A H77A 120.8 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C77A C72A C73A 120(2) . . ?
C77A C72A C78A 120(2) . . ?
C78A C72A C73A 121(2) . . ?
O5A C64A H64C 110.9 . . ?
O5A C64A H64D 110.9 . . ?
O5A C64A C63A 104.3(11) . . ?
H64C C64A H64D 108.9 . . ?
C63A C64A H64C 110.9 . . ?
C63A C64A H64D 110.9 . . ?
C3B C4B C5B 116.6(13) . . ?
C3B C4B C7B 120.6(15) . . ?
C5B C4B C7B 122.7(14) . . ?
C32A C33A H33A 118.0 . . ?
C32A C33A C34A 124.0(14) . . ?
C34A C33A H33A 118.0 . . ?
C5B C6B C1B 117.1(14) . . ?
C5B C6B C11B 121.8(14) . . ?
C1B C6B C11B 121.1(12) . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
C45B C46B C47B 117.0(13) . . ?
C45B C46B C49B 122.8(13) . . ?
C47B C46B C49B 120.1(13) . . ?
C48A C53A C55A 109.3(12) . . ?
C54A C53A C48A 110.6(12) . . ?
C54A C53A C55A 109.9(12) . . ?
C54A C53A C56A 109.4(12) . . ?
C56A C53A C48A 111.4(11) . . ?
C56A C53A C55A 106.2(12) . . ?
C15A C20A C25A 122.2(13) . . ?
C19A C20A C15A 115.9(14) . . ?
C19A C20A C25A 121.9(14) . . ?
C46B C49B C51B 110.5(13) . . ?
C52B C49B C46B 108.9(13) . . ?
C52B C49B C51B 106.7(15) . . ?
C50B C49B C46B 110.4(12) . . ?
C50B C49B C52B 112.8(16) . . ?
C50B C49B C51B 107.4(15) . . ?
C18A C21A C24A 107.1(14) . . ?
C22A C21A C18A 111.5(13) . . ?
C22A C21A C24A 108.0(15) . . ?
C23A C21A C18A 111.4(14) . . ?
C23A C21A C22A 110.0(15) . . ?
C23A C21A C24A 108.7(16) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
C64A C63A H63C 111.3 . . ?
C64A C63A H63D 111.3 . . ?
C64A C63A C62A 102.2(14) . . ?
H63C C63A H63D 109.2 . . ?
C62A C63A H63C 111.3 . . ?
C62A C63A H63D 111.3 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C2A C1A C6A 116.3(13) . . ?
O1A C1A C2A 122.0(14) . . ?
O1A C1A C6A 121.7(13) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C34A C33A 116.5(13) . . ?
C29A C34A C39A 121.4(12) . . ?
C33A C34A C39A 122.0(13) . . ?
O5B C57B H57A 110.0 . . ?
O5B C57B H57B 110.0 . . ?
O5B C57B C58B 108.3(13) . . ?
H57A C57B H57B 108.4 . . ?
C58B C57B H57A 110.0 . . ?
C58B C57B H57B 110.0 . . ?
O6B C64B H64A 110.9 . . ?
O6B C64B H64B 110.9 . . ?
O6B C64B C63B 104.1(12) . . ?
H64A C64B H64B 108.9 . . ?
C63B C64B H64A 110.9 . . ?
C63B C64B H64B 110.9 . . ?
C77B C72B C78B 121.0(18) . . ?
C73B C72B C77B 117.5(18) . . ?
C73B C72B C78B 121.5(17) . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C25B C28B H28A 109.5 . . ?
C25B C28B H28B 109.5 . . ?
C25B C28B H28C 109.5 . . ?
O5A C61A H61C 110.5 . . ?
O5A C61A H61D 110.5 . . ?
O5A C61A C62A 106.3(12) . . ?
H61C C61A H61D 108.7 . . ?
C62A C61A H61C 110.5 . . ?
C62A C61A H61D 110.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C9B C7B C4B 107.8(13) . . ?
C10B C7B C4B 110.4(13) . . ?
C10B C7B C9B 107.9(15) . . ?
C8B C7B C4B 112.5(14) . . ?
C8B C7B C9B 108.8(15) . . ?
C8B C7B C10B 109.2(14) . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C53B C56B H56A 109.5 . . ?
C53B C56B H56B 109.5 . . ?
C53B C56B H56C 109.5 . . ?
C49B C52B H52A 109.5 . . ?
C49B C52B H52B 109.5 . . ?
C49B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
C65B C70B H70B 120.3 . . ?
C65B C70B C69B 119(2) . . ?
C69B C70B H70B 120.3 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
C7B C10B H10A 109.5 . . ?
C7B C10B H10B 109.5 . . ?
C7B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C48B C53B C55B 111.9(12) . . ?
C54B C53B C48B 108.9(12) . . ?
C54B C53B C55B 107.4(13) . . ?
C56B C53B C48B 110.2(12) . . ?
C56B C53B C54B 110.3(12) . . ?
C56B C53B C55B 108.1(13) . . ?
C64B C63B H63A 111.2 . . ?
C64B C63B H63B 111.2 . . ?
H63A C63B H63B 109.1 . . ?
C62B C63B C64B 103.0(14) . . ?
C62B C63B H63A 111.2 . . ?
C62B C63B H63B 111.2 . . ?
C70B C65B C71B 121(2) . . ?
C66B C65B C70B 118(2) . . ?
C66B C65B C71B 121(2) . . ?
C24B C21B C18B 109.2(14) . . ?
C24B C21B C23B 108.6(16) . . ?
C24B C21B C22B 109.1(15) . . ?
C23B C21B C18B 111.0(14) . . ?
C22B C21B C18B 111.4(13) . . ?
C22B C21B C23B 107.4(14) . . ?
O5B C60B H60A 110.6 . . ?
O5B C60B H60B 110.6 . . ?
O5B C60B C59B 105.7(13) . . ?
H60A C60B H60B 108.7 . . ?
C59B C60B H60A 110.6 . . ?
C59B C60B H60B 110.6 . . ?
C12B C11B C6B 112.2(13) . . ?
C12B C11B C13B 106.9(15) . . ?
C12B C11B C14B 108.5(16) . . ?
C13B C11B C6B 109.8(15) . . ?
C13B C11B C14B 108.7(13) . . ?
C14B C11B C6B 110.6(14) . . ?
C53A C55A H55D 109.5 . . ?
C53A C55A H55E 109.5 . . ?
C53A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C65A C66A H66A 118.5 . . ?
C67A C66A C65A 123(2) . . ?
C67A C66A H66A 118.5 . . ?
C6A C11A C13A 110.8(14) . . ?
C6A C11A C12A 107.0(16) . . ?
C14A C11A C6A 114.6(16) . . ?
C14A C11A C13A 108.3(16) . . ?
C14A C11A C12A 110.0(16) . . ?
C13A C11A C12A 105.9(16) . . ?
C74B C73B H73B 118.9 . . ?
C72B C73B C74B 122.1(17) . . ?
C72B C73B H73B 118.9 . . ?
C73A C74A H74A 117.8 . . ?
C73A C74A C75A 124(3) . . ?
C75A C74A H74A 117.8 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C74A C75A H75A 120.6 . . ?
C76A C75A C74A 119(3) . . ?
C76A C75A H75A 120.6 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C20B C25B C27B 106.3(14) . . ?
C28B C25B C20B 112.9(14) . . ?
C28B C25B C26B 108.2(16) . . ?
C28B C25B C27B 109.1(14) . . ?
C26B C25B C20B 112.0(13) . . ?
C26B C25B C27B 108.2(15) . . ?
C65B C66B H66B 119.4 . . ?
C67B C66B C65B 121(2) . . ?
C67B C66B H66B 119.4 . . ?
O6A C60A H60C 110.5 . . ?
O6A C60A H60D 110.5 . . ?
O6A C60A C59A 106.1(14) . . ?
H60C C60A H60D 108.7 . . ?
C59A C60A H60C 110.5 . . ?
C59A C60A H60D 110.5 . . ?
C72A C78A H78D 109.5 . . ?
C72A C78A H78E 109.5 . . ?
C72A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C74B C75B H75B 120.7 . . ?
C76B C75B C74B 118.7(19) . . ?
C76B C75B H75B 120.7 . . ?
O6B C61B H61A 110.6 . . ?
O6B C61B H61B 110.6 . . ?
O6B C61B C62B 105.5(12) . . ?
H61A C61B H61B 108.8 . . ?
C62B C61B H61A 110.6 . . ?
C62B C61B H61B 110.6 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C53A C56A H56D 109.5 . . ?
C53A C56A H56E 109.5 . . ?
C53A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C57A C58A H58C 110.9 . . ?
C57A C58A H58D 110.9 . . ?
H58C C58A H58D 108.9 . . ?
C59A C58A C57A 104.2(16) . . ?
C59A C58A H58C 110.9 . . ?
C59A C58A H58D 110.9 . . ?
C49A C52A H52D 109.5 . . ?
C49A C52A H52E 109.5 . . ?
C49A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C66A C67A H67A 118.3 . . ?
C66A C67A C68A 123(3) . . ?
C68A C67A H67A 118.3 . . ?
C49B C51B H51A 109.5 . . ?
C49B C51B H51B 109.5 . . ?
C49B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C34A C39A C42A 108.4(14) . . ?
C40A C39A C34A 112.4(13) . . ?
C40A C39A C42A 106.5(14) . . ?
C41A C39A C34A 111.8(14) . . ?
C41A C39A C42A 109.6(13) . . ?
C41A C39A C40A 108.0(15) . . ?
O2B C15B C20B 124.0(14) . . ?
O2B C15B C16B 120.6(14) . . ?
C16B C15B C20B 115.4(13) . . ?
C38B C35B C30B 113.0(11) . . ?
C38B C35B C36B 107.8(14) . . ?
C37B C35B C30B 109.6(13) . . ?
C37B C35B C38B 107.1(14) . . ?
C37B C35B C36B 110.0(12) . . ?
C36B C35B C30B 109.2(13) . . ?
C65B C71B H71D 109.5 . . ?
C65B C71B H71E 109.5 . . ?
C65B C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C77A C76A H76A 119.3 . . ?
C75A C76A C77A 121(3) . . ?
C75A C76A H76A 119.3 . . ?
C67A C68A H68A 121.8 . . ?
C69A C68A C67A 116(3) . . ?
C69A C68A H68A 121.8 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C60B C59B H59A 110.2 . . ?
C60B C59B H59B 110.2 . . ?
H59A C59B H59B 108.5 . . ?
C58B C59B C60B 107.8(16) . . ?
C58B C59B H59A 110.2 . . ?
C58B C59B H59B 110.2 . . ?
C39A C42A H42G 109.5 . . ?
C39A C42A H42H 109.5 . . ?
C39A C42A H42I 109.5 . . ?
H42G C42A H42H 109.5 . . ?
H42G C42A H42I 109.5 . . ?
H42H C42A H42I 109.5 . . ?
C70B C69B H69B 119.2 . . ?
C68B C69B C70B 122(3) . . ?
C68B C69B H69B 119.2 . . ?
C53B C55B H55A 109.5 . . ?
C53B C55B H55B 109.5 . . ?
C53B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C72B C78B H78A 109.5 . . ?
C72B C78B H78B 109.5 . . ?
C72B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
C35B C38B H38A 109.5 . . ?
C35B C38B H38B 109.5 . . ?
C35B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
C21B C23B H23A 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C21B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C25B C27B H27A 109.5 . . ?
C25B C27B H27B 109.5 . . ?
C25B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C65A C70A H70A 119.6 . . ?
C69A C70A C65A 121(2) . . ?
C69A C70A H70A 119.6 . . ?
C11B C14B H14A 109.5 . . ?
C11B C14B H14B 109.5 . . ?
C11B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C35B C37B H37A 109.5 . . ?
C35B C37B H37B 109.5 . . ?
C35B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C60A C59A H59C 110.1 . . ?
C60A C59A H59D 110.1 . . ?
C58A C59A C60A 108.1(17) . . ?
C58A C59A H59C 110.1 . . ?
C58A C59A H59D 110.1 . . ?
H59C C59A H59D 108.4 . . ?
C49B C50B H50A 109.5 . . ?
C49B C50B H50B 109.5 . . ?
C49B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C69B C68B H68B 121.1 . . ?
C69B C68B C67B 118(3) . . ?
C67B C68B H68B 121.1 . . ?
C68A C69A C70A 122(3) . . ?
C68A C69A H69A 119.1 . . ?
C70A C69A H69A 119.1 . . ?
C39A C40A H40G 109.5 . . ?
C39A C40A H40H 109.5 . . ?
C39A C40A H40I 109.5 . . ?
H40G C40A H40H 109.5 . . ?
H40G C40A H40I 109.5 . . ?
H40H C40A H40I 109.5 . . ?
C39A C41A H41G 109.5 . . ?
C39A C41A H41H 109.5 . . ?
C39A C41A H41I 109.5 . . ?
H41G C41A H41H 109.5 . . ?
H41G C41A H41I 109.5 . . ?
H41H C41A H41I 109.5 . . ?
C39B C42B H42A 109.5 . . ?
C39B C42B H42B 109.5 . . ?
C39B C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C39B C41B H41A 109.5 . . ?
C39B C41B H41B 109.5 . . ?
C39B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C57B C58B H58A 109.8 . . ?
C57B C58B H58B 109.8 . . ?
C59B C58B C57B 109.3(17) . . ?
C59B C58B H58A 109.8 . . ?
C59B C58B H58B 109.8 . . ?
H58A C58B H58B 108.3 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C63B C62B H62A 111.4 . . ?
C63B C62B H62B 111.4 . . ?
C61B C62B C63B 101.8(15) . . ?
C61B C62B H62A 111.4 . . ?
C61B C62B H62B 111.4 . . ?
H62A C62B H62B 109.3 . . ?
C63A C62A H62C 111.6 . . ?
C63A C62A H62D 111.6 . . ?
C61A C62A C63A 100.6(15) . . ?
C61A C62A H62C 111.6 . . ?
C61A C62A H62D 111.6 . . ?
H62C C62A H62D 109.4 . . ?
C65A C71A H71A 109.5 . . ?
C65A C71A H71B 109.5 . . ?
C65A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C66B C67B C68B 122(2) . . ?
C66B C67B H67B 119.1 . . ?
C68B C67B H67B 119.1 . . ?
C39B C40' H40D 109.5 . . ?
C39B C40' H40E 109.5 . . ?
C39B C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39B C42' H42D 109.5 . . ?
C39B C42' H42E 109.5 . . ?
C39B C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C39B C41' H41D 109.5 . . ?
C39B C41' H41E 109.5 . . ?
C39B C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.527(16)
2 0.473(16)

####################################################################### 
# 
# 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_mel_sq
_database_code_depnum_ccdc_archive 'CCDC 1851820'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_mel_sq              
;
PROBLEM: Short Intra XH3 .. XHn     H60A     ..H41D             1.68 Ang.
RESPONSE: Generated for unrealistically close C-H...H-C distances. These are associated with disordered carbon atoms and are consequences of placing the hydrogen atoms in idealized staggered positions so that the refinement would converge. In the actual crystal the positions of these hydrogen atoms are likely correlated in a way so that these contacts don?t exist. 
;
_vrf_PLAT220_mel_sq              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio
RESPONSE: Generated for large variations in thermal parameters throughout the main moiety; these are caused by the disordered tert-butyl groups which are reasonably expected to have high thermal motion compared to the rest of the molecule.
;
_vrf_PLAT232_mel_sq              
;
PROBLEM: Hirshfeld Test Diff (M-X) U1       --Se2       .       19.0 s.u.
RESPONSE: Generated for the Se atom thermal ellipsoids. As discussed above this is chemically reasonable behavior caused by the Se atom vibrating perpindicular to the Se-C bonds, which happens to coincide with the U-Se bond axis.
;
_vrf_PLAT242_mel_sq              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check
RESPONSE: Generated for carbon atoms on the tert-butyl groups. These alerts indicate an unexpected difference in the magnitude of the thermal parameters for neighboring atoms, but this large difference is reasonable for a terminal methyl group bonded to a tertiary carbon atom.
;
_vrf_PLAT934_mel_sq              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          8 Check
RESPONSE: Generated due to reflections having |F2c-F2o| greater than 10\s. All of these reflections have F2o systematically greater than F2c. This is probably due to insufficient removal of lattice solvent contributions to the scattering, for instance because the solvent molecules may protrude into parts of the structure considered by the program to be too close to the main moiety to be part of the void. There is no indicator that the model could be improved by selectively removing the worst of these reflections.
;
# Added during the CSD deposition process: Wednesday 01 August 2018 06:56 PM
# end Validation Reply Form

_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H180 O12 Se4 U2, C6'
_chemical_formula_sum            'C154 H212 O12 Se4 U2'
_chemical_formula_weight         3047.12
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   14.3383(9)
_cell_length_b                   14.4734(9)
_cell_length_c                   21.5834(19)
_cell_angle_alpha                102.6420(10)
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                114.9460(10)
_cell_volume                     3812.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1021 before and 0.0422 after correction. The Ratio of minimum to maximum transmission is 0.6913. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41560
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12923
_reflns_number_total             15513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    ?
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         15513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.060
_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)+(0.0482P)²+3.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Fixed Sof: C3S(0.5) C1S(0.5) C6S(0.5) C2S(0.5) C5S(0.5) C4S(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C63(H63A,H63B), C61(H61A,H61B), C62(H62A,H62B)
3.b Me refined with riding coordinates:
 C37A(H37A,H37B,H37C), C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C), C38A(H38A,
 H38B,H38C), C36A(H36A,H36B,H36C), C41A(H41A,H41B,H41C), C42B(H42D,H42E,H42F),
 C36B(H36D,H36E,H36F), C41B(H41D,H41E,H41F), C38B(H38D,H38E,H38F), C37B(H37D,
 H37E,H37F), C40B(H40D,H40E,H40F)
3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C47(H47), C31(H31), C59(H59), C33(H33), C58(H58), C19(H19), C3(H3),
 C5(H5), C17(H17)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C83(H83A,H83B,
 H83C), C14(H14A,H14B,H14C), C56(H56A,H56B,H56C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C8A(H8AA,H8AB,
 H8AC), C10A(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C23(H23A,H23B,H23C)
;
_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 0.15130(2) 0.11365(2) 0.22855(2) 0.01886(6) Uani 1 1 d . . . . .
Se1 Se 0.00818(3) -0.02096(4) 0.30628(2) 0.02352(10) Uani 1 1 d . . . . .
Se2 Se 0.12300(3) 0.26174(3) 0.35015(2) 0.02157(10) Uani 1 1 d . . . . .
C1 C 0.0486(3) -0.1476(4) 0.2037(2) 0.0239(10) Uani 1 1 d . . . . .
O4 O 0.2111(2) 0.2785(2) 0.23350(15) 0.0247(7) Uani 1 1 d . . . . .
O5 O 0.1288(2) 0.0834(2) 0.12643(14) 0.0245(7) Uani 1 1 d . . . . .
O3 O 0.2542(2) 0.1520(2) 0.32350(13) 0.0207(6) Uani 1 1 d . . . . .
C16 C -0.1131(3) -0.0063(4) 0.2692(2) 0.0237(9) Uani 1 1 d . . . . .
C2 C -0.0193(3) -0.1535(4) 0.2445(2) 0.0240(10) Uani 1 1 d . . . . .
C48 C 0.2411(3) 0.4560(4) 0.2335(2) 0.0238(10) Uani 1 1 d . . . . .
C30 C 0.2443(3) 0.2750(3) 0.4104(2) 0.0210(9) Uani 1 1 d . . . . .
C29 C 0.2865(3) 0.2077(3) 0.3877(2) 0.0190(9) Uani 1 1 d . . . . .
C43 C 0.2129(3) 0.3724(3) 0.2624(2) 0.0214(9) Uani 1 1 d . . . . .
C45 C 0.1837(3) 0.4800(3) 0.3532(2) 0.0230(9) Uani 1 1 d . . . . .
H45 H 0.162434 0.486306 0.392873 0.028 Uiso 1 1 calc R . . . .
C57 C 0.0648(3) 0.0417(3) 0.0640(2) 0.0213(9) Uani 1 1 d . . . . .
C6 C 0.0361(4) -0.2445(4) 0.1615(2) 0.0273(10) Uani 1 1 d . . . . .
C15 C -0.1020(3) 0.0536(4) 0.2256(2) 0.0241(10) Uani 1 1 d . . . . .
C20 C -0.1846(3) 0.0771(4) 0.2038(2) 0.0269(10) Uani 1 1 d . . . . .
C46 C 0.2158(3) 0.5650(4) 0.3279(2) 0.0256(10) Uani 1 1 d . . . . .
C44 C 0.1826(3) 0.3853(3) 0.3205(2) 0.0233(9) Uani 1 1 d . . . . .
C11 C 0.1141(4) -0.2443(4) 0.1192(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.2423(3) 0.5490(4) 0.2682(2) 0.0256(10) Uani 1 1 d . . . . .
H47 H 0.262651 0.606432 0.249998 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3635(4) 0.3452(4) 0.5195(2) 0.0267(10) Uani 1 1 d . . . . .
C31 C 0.2810(4) 0.3427(4) 0.4752(2) 0.0252(10) Uani 1 1 d . . . . .
H31 H 0.249656 0.386996 0.489033 0.030 Uiso 1 1 calc R . . . .
C59 C 0.0996(3) 0.0896(3) 0.0166(2) 0.0203(9) Uani 1 1 d . . . . .
H59 H 0.168045 0.150466 0.028148 0.024 Uiso 1 1 calc R . . . .
C33 C 0.4008(3) 0.2728(4) 0.4976(2) 0.0261(10) Uani 1 1 d . . . . .
H33 H 0.455431 0.272292 0.528116 0.031 Uiso 1 1 calc R . . . .
C25 C -0.1727(4) 0.1528(4) 0.1618(2) 0.0306(11) Uani 1 1 d . . . . .
C58 C -0.0350(3) -0.0487(3) 0.0469(2) 0.0218(9) Uani 1 1 d . . . . .
H58 H -0.058211 -0.081947 0.079024 0.026 Uiso 1 1 calc R . . . .
C26 C -0.2717(4) 0.1695(4) 0.1465(3) 0.0382(12) Uani 1 1 d . . . . .
H26A H -0.334001 0.100604 0.120667 0.057 Uiso 1 1 calc GR . . . .
H26B H -0.259396 0.220078 0.121235 0.057 Uiso 1 1 calc GR . . . .
H26C H -0.284628 0.198328 0.187954 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.3631(3) 0.2008(3) 0.4337(2) 0.0225(9) Uani 1 1 d . . . . .
C18 C -0.2910(4) -0.0320(4) 0.2642(2) 0.0322(11) Uani 1 1 d . . . . .
C19 C -0.2769(3) 0.0313(4) 0.2234(2) 0.0284(10) Uani 1 1 d . . . . .
H19 H -0.334299 0.044370 0.207733 0.034 Uiso 1 1 calc R . . . .
C27 C -0.1557(4) 0.1083(5) 0.0951(2) 0.0377(13) Uani 1 1 d . . . . .
H27A H -0.091013 0.099917 0.102938 0.056 Uiso 1 1 calc GR . . . .
H27B H -0.147690 0.158295 0.069667 0.056 Uiso 1 1 calc GR . . . .
H27C H -0.217498 0.038451 0.070318 0.056 Uiso 1 1 calc GR . . . .
C49 C 0.2217(4) 0.6719(4) 0.3629(2) 0.0305(11) Uani 1 1 d . . . . .
C55 C 0.1558(4) 0.3532(4) 0.1135(2) 0.0348(12) Uani 1 1 d . . . . .
H55A H 0.167246 0.342198 0.069395 0.052 Uiso 1 1 calc GR . . . .
H55B H 0.100856 0.376569 0.114418 0.052 Uiso 1 1 calc GR . . . .
H55C H 0.132258 0.285833 0.124053 0.052 Uiso 1 1 calc GR . . . .
C3 C -0.1015(4) -0.2506(4) 0.2432(2) 0.0306(11) Uani 1 1 d . . . . .
H3 H -0.145333 -0.251422 0.272224 0.037 Uiso 1 1 calc R . . . .
C5 C -0.0483(4) -0.3393(4) 0.1603(3) 0.0336(11) Uani 1 1 d . . . . .
H5 H -0.059042 -0.404455 0.130883 0.040 Uiso 1 1 calc R . . . .
C53 C 0.2615(4) 0.4403(4) 0.1649(2) 0.0287(10) Uani 1 1 d . . . . .
C83 C 0.2952(5) 0.5425(4) 0.1454(3) 0.0405(13) Uani 1 1 d . . . . .
H83A H 0.361517 0.600018 0.177427 0.061 Uiso 1 1 calc GR . . . .
H83B H 0.238787 0.563969 0.144772 0.061 Uiso 1 1 calc GR . . . .
H83C H 0.306819 0.529176 0.101402 0.061 Uiso 1 1 calc GR . . . .
C37A C 0.5336(6) 0.4921(7) 0.6019(4) 0.051(2) Uani 0.755(8) 1 d . . P A 1
H37A H 0.565844 0.445014 0.590985 0.076 Uiso 0.755(8) 1 calc R . P A 1
H37B H 0.545885 0.538347 0.573690 0.076 Uiso 0.755(8) 1 calc R . P A 1
H37C H 0.566216 0.536615 0.648272 0.076 Uiso 0.755(8) 1 calc R . P A 1
C35 C 0.4121(4) 0.4231(4) 0.5904(2) 0.0353(12) Uani 1 1 d . . . . .
C14 C 0.2278(4) -0.1932(4) 0.1648(2) 0.0344(11) Uani 1 1 d . . . . .
H14A H 0.230166 -0.236466 0.193572 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.247700 -0.120379 0.191868 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.278013 -0.190112 0.138116 0.052 Uiso 1 1 calc GR . . . .
C4 C -0.1192(4) -0.3457(4) 0.1998(3) 0.0366(12) Uani 1 1 d . . . . .
C56 C 0.3492(4) 0.4061(5) 0.1623(3) 0.0396(13) Uani 1 1 d . . . . .
H56A H 0.414461 0.459100 0.196984 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.363818 0.401682 0.119080 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.325113 0.335770 0.169014 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.4048(4) 0.1192(4) 0.4179(2) 0.0373(12) Uani 1 1 d . . . . .
C12 C 0.0863(4) -0.3586(4) 0.0787(3) 0.0419(13) Uani 1 1 d . . . . .
H12A H 0.140055 -0.355240 0.054741 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.015738 -0.392098 0.047113 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.085553 -0.401173 0.108384 0.063 Uiso 1 1 calc GR . . . .
O1 O 0.1246(2) -0.0502(2) 0.20660(14) 0.0238(7) Uani 1 1 d . . . . .
O2 O -0.0108(2) 0.0874(2) 0.20608(14) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.1125(4) -0.1820(4) 0.0710(2) 0.0349(12) Uani 1 1 d . . . . .
H13A H 0.133818 -0.107555 0.095625 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.040161 -0.215057 0.041606 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.162458 -0.183346 0.044840 0.052 Uiso 1 1 calc GR . . . .
C28 C -0.0770(4) 0.2636(4) 0.1994(3) 0.0397(13) Uani 1 1 d . . . . .
H28A H -0.088905 0.293559 0.241037 0.060 Uiso 1 1 calc GR . . . .
H28B H -0.069329 0.311532 0.172559 0.060 Uiso 1 1 calc GR . . . .
H28C H -0.011816 0.256468 0.208766 0.060 Uiso 1 1 calc GR . . . .
O6 O 0.3318(2) 0.1546(2) 0.21092(14) 0.0244(7) Uani 1 1 d . . . . .
C60 C 0.4303(3) 0.2471(4) 0.2545(2) 0.0309(11) Uani 1 1 d . . . . .
H60A H 0.440577 0.243693 0.300194 0.037 Uiso 1 1 calc R . . . .
H60B H 0.428600 0.314798 0.254757 0.037 Uiso 1 1 calc R . . . .
C63 C 0.3536(4) 0.1084(4) 0.1512(3) 0.0378(12) Uani 1 1 d . . . . .
H63A H 0.307443 0.106772 0.111581 0.045 Uiso 1 1 calc R . . . .
H63B H 0.340579 0.034287 0.147399 0.045 Uiso 1 1 calc R . . . .
C61 C 0.5175(4) 0.2406(5) 0.2271(3) 0.0550(17) Uani 1 1 d . . . . .
H61A H 0.574234 0.313371 0.232437 0.066 Uiso 1 1 calc R . . . .
H61B H 0.549588 0.204409 0.250050 0.066 Uiso 1 1 calc R . . . .
C62 C 0.4683(5) 0.1794(7) 0.1581(3) 0.083(3) Uani 1 1 d . . . . .
H62A H 0.503337 0.135891 0.143027 0.100 Uiso 1 1 calc R . . . .
H62B H 0.474936 0.227988 0.131159 0.100 Uiso 1 1 calc R . . . .
C17 C -0.2059(4) -0.0484(4) 0.2888(2) 0.0283(10) Uani 1 1 d . . . . .
H17 H -0.211367 -0.088204 0.318993 0.034 Uiso 1 1 calc R . . . .
C22 C -0.3743(4) -0.0481(5) 0.3585(3) 0.0417(13) Uani 1 1 d . . . . .
H22A H -0.321209 -0.066403 0.378543 0.063 Uiso 1 1 calc GR . . . .
H22B H -0.440899 -0.084116 0.370387 0.063 Uiso 1 1 calc GR . . . .
H22C H -0.347128 0.029759 0.374607 0.063 Uiso 1 1 calc GR . . . .
C24 C -0.4804(4) -0.0576(6) 0.2525(3) 0.066(2) Uani 1 1 d . . . . .
H24A H -0.455254 0.019797 0.270080 0.099 Uiso 1 1 calc GR . . . .
H24B H -0.547339 -0.096658 0.263197 0.099 Uiso 1 1 calc GR . . . .
H24C H -0.492550 -0.078318 0.204484 0.099 Uiso 1 1 calc GR . . . .
C21 C -0.3959(4) -0.0849(4) 0.2834(3) 0.0365(12) Uani 1 1 d . . . . .
C50 C 0.1952(6) 0.6755(5) 0.4289(3) 0.0594(18) Uani 1 1 d . . . . .
H50A H 0.243810 0.660991 0.457392 0.089 Uiso 1 1 calc GR . . . .
H50B H 0.121301 0.621142 0.421625 0.089 Uiso 1 1 calc GR . . . .
H50C H 0.203573 0.746766 0.450128 0.089 Uiso 1 1 calc GR . . . .
C51 C 0.3357(4) 0.7616(4) 0.3751(3) 0.0545(16) Uani 1 1 d . . . . .
H51A H 0.342848 0.829840 0.401336 0.082 Uiso 1 1 calc GR . . . .
H51B H 0.350059 0.767268 0.332730 0.082 Uiso 1 1 calc GR . . . .
H51C H 0.387047 0.744769 0.399067 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.1427(4) 0.6930(4) 0.3187(3) 0.0453(14) Uani 1 1 d . . . . .
H52A H 0.147271 0.762073 0.341124 0.068 Uiso 1 1 calc GR . . . .
H52B H 0.069721 0.635590 0.310046 0.068 Uiso 1 1 calc GR . . . .
H52C H 0.160838 0.694855 0.276790 0.068 Uiso 1 1 calc GR . . . .
C8A C -0.3106(5) -0.4457(5) 0.2014(5) 0.092(3) Uani 1 1 d . . . . .
H8AA H -0.295774 -0.392410 0.243438 0.138 Uiso 1 1 calc GR . . . .
H8AB H -0.367217 -0.515585 0.199286 0.138 Uiso 1 1 calc GR . . . .
H8AC H -0.333646 -0.423471 0.164837 0.138 Uiso 1 1 calc GR . . . .
C10A C -0.1764(6) -0.4879(8) 0.2540(6) 0.143(5) Uani 1 1 d . . . . .
H10A H -0.173451 -0.440730 0.295243 0.215 Uiso 1 1 calc GR . . . .
H10B H -0.105494 -0.482489 0.255715 0.215 Uiso 1 1 calc GR . . . .
H10C H -0.227900 -0.562238 0.248042 0.215 Uiso 1 1 calc GR . . . .
C9A C -0.2411(9) -0.5396(7) 0.1324(6) 0.165(6) Uani 1 1 d . . . . .
H9AA H -0.298072 -0.607513 0.132733 0.248 Uiso 1 1 calc GR . . . .
H9AB H -0.178532 -0.548703 0.126801 0.248 Uiso 1 1 calc GR . . . .
H9AC H -0.266272 -0.518473 0.095905 0.248 Uiso 1 1 calc GR . . . .
C7 C -0.2109(4) -0.4543(4) 0.1965(3) 0.0529(16) Uani 1 1 d . . . . .
C40A C 0.3978(8) 0.0659(7) 0.4729(4) 0.0340(19) Uani 0.698(9) 1 d . . P B 1
H40A H 0.430679 0.121562 0.516131 0.051 Uiso 0.698(9) 1 calc R . P B 1
H40B H 0.322613 0.019262 0.469163 0.051 Uiso 0.698(9) 1 calc R . P B 1
H40C H 0.435620 0.023108 0.468402 0.051 Uiso 0.698(9) 1 calc R . P B 1
C23 C -0.4423(5) -0.2076(5) 0.2566(3) 0.065(2) Uani 1 1 d . . . . .
H23A H -0.449935 -0.229256 0.209092 0.098 Uiso 1 1 calc GR . . . .
H23B H -0.512446 -0.242333 0.264783 0.098 Uiso 1 1 calc GR . . . .
H23C H -0.394004 -0.229177 0.279050 0.098 Uiso 1 1 calc GR . . . .
C42A C 0.3551(6) 0.0352(6) 0.3523(3) 0.033(2) Uani 0.698(9) 1 d . . P B 1
H42A H 0.389279 -0.011026 0.348981 0.050 Uiso 0.698(9) 1 calc R . P B 1
H42B H 0.278611 -0.008030 0.347097 0.050 Uiso 0.698(9) 1 calc R . P B 1
H42C H 0.364541 0.069360 0.317565 0.050 Uiso 0.698(9) 1 calc R . P B 1
C38A C 0.3626(6) 0.4922(6) 0.6064(3) 0.043(2) Uani 0.755(8) 1 d . . P A 1
H38A H 0.397288 0.539473 0.652123 0.064 Uiso 0.755(8) 1 calc R . P A 1
H38B H 0.370863 0.535625 0.576619 0.064 Uiso 0.755(8) 1 calc R . P A 1
H38C H 0.286343 0.447582 0.601259 0.064 Uiso 0.755(8) 1 calc R . P A 1
C36A C 0.4028(7) 0.3558(7) 0.6394(3) 0.056(2) Uani 0.755(8) 1 d . . P A 1
H36A H 0.436140 0.309832 0.628272 0.083 Uiso 0.755(8) 1 calc R . P A 1
H36B H 0.439209 0.404451 0.684630 0.083 Uiso 0.755(8) 1 calc R . P A 1
H36C H 0.327213 0.310998 0.635711 0.083 Uiso 0.755(8) 1 calc R . P A 1
C41A C 0.5305(5) 0.1872(6) 0.4229(4) 0.038(2) Uani 0.698(9) 1 d . . P B 1
H41A H 0.566647 0.243887 0.465677 0.058 Uiso 0.698(9) 1 calc R . P B 1
H41B H 0.562774 0.139299 0.418768 0.058 Uiso 0.698(9) 1 calc R . P B 1
H41C H 0.537954 0.219654 0.387364 0.058 Uiso 0.698(9) 1 calc R . P B 1
C42B C 0.2817(16) -0.0021(16) 0.3848(10) 0.053(6) Uiso 0.302(9) 1 d . . P B 2
H42D H 0.238914 0.000943 0.346124 0.080 Uiso 0.302(9) 1 calc R . P B 2
H42E H 0.296108 -0.062958 0.371699 0.080 Uiso 0.302(9) 1 calc R . P B 2
H42F H 0.242207 -0.011103 0.418267 0.080 Uiso 0.302(9) 1 calc R . P B 2
C36B C 0.3144(16) 0.3965(17) 0.6228(10) 0.037(6) Uiso 0.245(8) 1 d . . P A 2
H36D H 0.253833 0.393291 0.592942 0.055 Uiso 0.245(8) 1 calc R . P A 2
H36E H 0.293276 0.327067 0.630612 0.055 Uiso 0.245(8) 1 calc R . P A 2
H36F H 0.336324 0.452645 0.664897 0.055 Uiso 0.245(8) 1 calc R . P A 2
C41B C 0.4492(17) 0.1169(17) 0.3593(10) 0.052(6) Uiso 0.302(9) 1 d . . P B 2
H41D H 0.411737 0.136378 0.326831 0.078 Uiso 0.302(9) 1 calc R . P B 2
H41E H 0.525617 0.168224 0.373339 0.078 Uiso 0.302(9) 1 calc R . P B 2
H41F H 0.439232 0.044556 0.339307 0.078 Uiso 0.302(9) 1 calc R . P B 2
C38B C 0.4373(17) 0.5394(16) 0.5794(10) 0.036(5) Uiso 0.245(8) 1 d . . P A 2
H38D H 0.372559 0.533166 0.552108 0.054 Uiso 0.245(8) 1 calc R . P A 2
H38E H 0.459831 0.593883 0.622348 0.054 Uiso 0.245(8) 1 calc R . P A 2
H38F H 0.494392 0.560362 0.557346 0.054 Uiso 0.245(8) 1 calc R . P A 2
C37B C 0.5010(18) 0.429(2) 0.6284(12) 0.044(6) Uiso 0.245(8) 1 d . . P A 2
H37D H 0.522740 0.481848 0.671966 0.066 Uiso 0.245(8) 1 calc R . P A 2
H37E H 0.484850 0.358853 0.633205 0.066 Uiso 0.245(8) 1 calc R . P A 2
H37F H 0.559122 0.451793 0.607144 0.066 Uiso 0.245(8) 1 calc R . P A 2
C40B C 0.4487(18) 0.0931(18) 0.4714(11) 0.042(6) Uiso 0.302(9) 1 d . . P B 2
H40D H 0.412213 0.097960 0.505991 0.063 Uiso 0.302(9) 1 calc R . P B 2
H40E H 0.438826 0.019896 0.455428 0.063 Uiso 0.302(9) 1 calc R . P B 2
H40F H 0.525211 0.143563 0.489460 0.063 Uiso 0.302(9) 1 calc R . P B 2
C3S C -0.1254(8) 0.2712(8) 0.3917(5) 0.031(2) Uiso 0.5 1 d . . P C -1
C1S C -0.0429(7) 0.4531(7) 0.4695(5) 0.029(2) Uiso 0.5 1 d . . P C -1
C6S C -0.1288(7) 0.4611(7) 0.4425(4) 0.0250(19) Uiso 0.5 1 d . . P C -1
C2S C -0.0387(7) 0.3616(7) 0.4431(5) 0.029(2) Uiso 0.5 1 d . . P C -1
C5S C -0.2055(9) 0.3798(9) 0.3914(5) 0.041(3) Uiso 0.5 1 d . . P C -1
C4S C -0.2088(8) 0.2856(8) 0.3626(5) 0.039(2) Uiso 0.5 1 d . . P C -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 Se1 3.1472(5) . ?
U1 Se2 3.1993(5) . ?
U1 O4 2.139(3) . ?
U1 O5 2.098(3) . ?
U1 O3 2.144(3) . ?
U1 O1 2.164(3) . ?
U1 O2 2.150(3) . ?
U1 O6 2.508(3) . ?
Se1 C16 1.918(4) . ?
Se1 C2 1.924(4) . ?
Se2 C30 1.920(4) . ?
Se2 C44 1.927(4) . ?
C1 C2 1.397(6) . ?
C1 C6 1.418(6) . ?
C1 O1 1.350(5) . ?
O4 C43 1.353(5) . ?
O5 C57 1.354(5) . ?
O3 C29 1.338(5) . ?
C16 C15 1.397(6) . ?
C16 C17 1.385(6) . ?
C2 C3 1.392(6) . ?
C48 C43 1.417(6) . ?
C48 C47 1.382(6) . ?
C48 C53 1.538(6) . ?
C30 C29 1.390(6) . ?
C30 C31 1.392(6) . ?
C29 C34 1.418(6) . ?
C43 C44 1.386(6) . ?
C45 C46 1.384(6) . ?
C45 C44 1.389(6) . ?
C57 C59 1.395(6) . ?
C57 C58 1.396(6) . ?
C6 C11 1.545(7) . ?
C6 C5 1.387(6) . ?
C15 C20 1.409(6) . ?
C15 O2 1.356(5) . ?
C20 C25 1.542(7) . ?
C20 C19 1.385(6) . ?
C46 C47 1.396(6) . ?
C46 C49 1.526(6) . ?
C11 C14 1.536(6) . ?
C11 C12 1.538(6) . ?
C11 C13 1.522(7) . ?
C32 C31 1.387(6) . ?
C32 C33 1.392(6) . ?
C32 C35 1.538(6) . ?
C59 C58 1.374(6) 2 ?
C33 C34 1.398(6) . ?
C25 C26 1.537(6) . ?
C25 C27 1.541(7) . ?
C25 C28 1.535(7) . ?
C34 C39 1.532(6) . ?
C18 C19 1.380(7) . ?
C18 C17 1.391(6) . ?
C18 C21 1.541(6) . ?
C49 C50 1.524(7) . ?
C49 C51 1.536(7) . ?
C49 C52 1.545(7) . ?
C55 C53 1.547(7) . ?
C3 C4 1.380(7) . ?
C5 C4 1.408(7) . ?
C53 C83 1.527(6) . ?
C53 C56 1.537(6) . ?
C37A C35 1.546(9) . ?
C35 C38A 1.464(8) . ?
C35 C36A 1.571(9) . ?
C35 C36B 1.60(2) . ?
C35 C38B 1.64(2) . ?
C35 C37B 1.37(2) . ?
C4 C7 1.543(7) . ?
C39 C40A 1.545(9) . ?
C39 C42A 1.485(8) . ?
C39 C41A 1.620(9) . ?
C39 C42B 1.78(2) . ?
C39 C41B 1.50(2) . ?
C39 C40B 1.43(2) . ?
O6 C60 1.460(5) . ?
O6 C63 1.458(5) . ?
C60 C61 1.488(7) . ?
C63 C62 1.489(8) . ?
C61 C62 1.445(8) . ?
C22 C21 1.530(7) . ?
C24 C21 1.532(7) . ?
C21 C23 1.539(8) . ?
C8A C7 1.503(8) . ?
C10A C7 1.519(10) . ?
C9A C7 1.499(11) . ?
C3S C2S 1.438(13) . ?
C3S C4S 1.384(14) . ?
C1S C6S 1.344(12) . ?
C1S C2S 1.353(13) . ?
C6S C5S 1.338(13) . ?
C5S C4S 1.346(14) . ?

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
Se1 U1 Se2 67.722(12) . . ?
O4 U1 Se1 131.61(8) . . ?
O4 U1 Se2 64.63(8) . . ?
O4 U1 O3 93.06(11) . . ?
O4 U1 O1 162.96(11) . . ?
O4 U1 O2 91.40(11) . . ?
O4 U1 O6 79.62(10) . . ?
O5 U1 Se1 129.50(8) . . ?
O5 U1 Se2 139.42(8) . . ?
O5 U1 O4 85.22(11) . . ?
O5 U1 O3 148.65(11) . . ?
O5 U1 O1 84.00(11) . . ?
O5 U1 O2 83.79(11) . . ?
O5 U1 O6 74.75(10) . . ?
O3 U1 Se1 73.21(8) . . ?
O3 U1 Se2 64.09(7) . . ?
O3 U1 O1 89.32(11) . . ?
O3 U1 O2 127.56(11) . . ?
O3 U1 O6 74.16(10) . . ?
O1 U1 Se1 65.12(8) . . ?
O1 U1 Se2 130.81(8) . . ?
O1 U1 O6 84.83(10) . . ?
O2 U1 Se1 65.34(8) . . ?
O2 U1 Se2 71.19(8) . . ?
O2 U1 O1 100.49(11) . . ?
O2 U1 O6 157.28(10) . . ?
O6 U1 Se1 135.27(7) . . ?
O6 U1 Se2 121.65(7) . . ?
C16 Se1 U1 93.22(13) . . ?
C16 Se1 C2 100.81(18) . . ?
C2 Se1 U1 91.46(13) . . ?
C30 Se2 U1 92.41(13) . . ?
C30 Se2 C44 103.52(18) . . ?
C44 Se2 U1 92.24(13) . . ?
C2 C1 C6 118.5(4) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 122.5(4) . . ?
C43 O4 U1 145.2(3) . . ?
C57 O5 U1 151.4(3) . . ?
C29 O3 U1 146.3(3) . . ?
C15 C16 Se1 117.9(3) . . ?
C17 C16 Se1 120.4(3) . . ?
C17 C16 C15 121.6(4) . . ?
C1 C2 Se1 117.1(3) . . ?
C3 C2 Se1 120.4(3) . . ?
C3 C2 C1 122.4(4) . . ?
C43 C48 C53 121.4(4) . . ?
C47 C48 C43 116.5(4) . . ?
C47 C48 C53 122.1(4) . . ?
C29 C30 Se2 116.8(3) . . ?
C29 C30 C31 122.4(4) . . ?
C31 C30 Se2 120.6(3) . . ?
O3 C29 C30 119.2(4) . . ?
O3 C29 C34 122.1(4) . . ?
C30 C29 C34 118.7(4) . . ?
O4 C43 C48 121.6(4) . . ?
O4 C43 C44 119.0(4) . . ?
C44 C43 C48 119.4(4) . . ?
C46 C45 C44 120.0(4) . . ?
O5 C57 C59 119.4(4) . . ?
O5 C57 C58 120.4(4) . . ?
C59 C57 C58 120.2(4) . . ?
C1 C6 C11 121.3(4) . . ?
C5 C6 C1 117.2(4) . . ?
C5 C6 C11 121.6(4) . . ?
C16 C15 C20 119.3(4) . . ?
O2 C15 C16 118.1(4) . . ?
O2 C15 C20 122.6(4) . . ?
C15 C20 C25 122.0(4) . . ?
C19 C20 C15 117.0(4) . . ?
C19 C20 C25 121.0(4) . . ?
C45 C46 C47 117.1(4) . . ?
C45 C46 C49 122.1(4) . . ?
C47 C46 C49 120.8(4) . . ?
C43 C44 Se2 117.7(3) . . ?
C43 C44 C45 122.0(4) . . ?
C45 C44 Se2 119.9(3) . . ?
C14 C11 C6 109.2(4) . . ?
C14 C11 C12 107.4(4) . . ?
C12 C11 C6 112.0(4) . . ?
C13 C11 C6 111.2(4) . . ?
C13 C11 C14 109.4(4) . . ?
C13 C11 C12 107.6(4) . . ?
C48 C47 C46 125.0(4) . . ?
C31 C32 C33 117.3(4) . . ?
C31 C32 C35 122.3(4) . . ?
C33 C32 C35 120.4(4) . . ?
C32 C31 C30 119.9(4) . . ?
C58 C59 C57 120.0(4) 2 . ?
C32 C33 C34 124.4(4) . . ?
C26 C25 C20 112.4(4) . . ?
C26 C25 C27 107.2(4) . . ?
C27 C25 C20 111.3(4) . . ?
C28 C25 C20 109.6(4) . . ?
C28 C25 C26 107.1(4) . . ?
C28 C25 C27 109.2(4) . . ?
C59 C58 C57 119.8(4) 2 . ?
C29 C34 C39 124.3(4) . . ?
C33 C34 C29 116.8(4) . . ?
C33 C34 C39 118.8(4) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C21 123.1(4) . . ?
C17 C18 C21 118.9(4) . . ?
C18 C19 C20 124.2(4) . . ?
C46 C49 C51 108.4(4) . . ?
C46 C49 C52 109.8(4) . . ?
C50 C49 C46 112.9(4) . . ?
C50 C49 C51 108.5(5) . . ?
C50 C49 C52 108.3(5) . . ?
C51 C49 C52 108.9(4) . . ?
C4 C3 C2 120.1(4) . . ?
C6 C5 C4 124.5(5) . . ?
C48 C53 C55 108.3(4) . . ?
C83 C53 C48 111.9(4) . . ?
C83 C53 C55 107.2(4) . . ?
C83 C53 C56 108.1(4) . . ?
C56 C53 C48 111.4(4) . . ?
C56 C53 C55 109.9(4) . . ?
C32 C35 C37A 109.2(4) . . ?
C32 C35 C36A 108.4(5) . . ?
C32 C35 C36B 105.2(9) . . ?
C32 C35 C38B 102.7(8) . . ?
C37A C35 C36A 104.7(6) . . ?
C38A C35 C32 113.9(5) . . ?
C38A C35 C37A 110.3(5) . . ?
C38A C35 C36A 110.0(5) . . ?
C36B C35 C38B 103.9(11) . . ?
C37B C35 C32 118.6(11) . . ?
C37B C35 C36B 114.1(14) . . ?
C37B C35 C38B 110.8(13) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 121.2(5) . . ?
C5 C4 C7 121.7(5) . . ?
C34 C39 C40A 108.0(5) . . ?
C34 C39 C41A 106.6(4) . . ?
C34 C39 C42B 100.2(7) . . ?
C40A C39 C41A 107.2(5) . . ?
C42A C39 C34 118.2(4) . . ?
C42A C39 C40A 109.7(5) . . ?
C42A C39 C41A 106.7(5) . . ?
C41B C39 C34 115.6(9) . . ?
C41B C39 C42B 100.1(11) . . ?
C40B C39 C34 118.3(10) . . ?
C40B C39 C42B 97.5(12) . . ?
C40B C39 C41B 118.5(12) . . ?
C1 O1 U1 139.3(3) . . ?
C15 O2 U1 144.2(3) . . ?
C60 O6 U1 122.9(3) . . ?
C63 O6 U1 126.6(2) . . ?
C63 O6 C60 109.2(3) . . ?
O6 C60 C61 105.4(4) . . ?
O6 C63 C62 105.6(4) . . ?
C62 C61 C60 106.0(5) . . ?
C61 C62 C63 106.9(5) . . ?
C16 C17 C18 119.6(4) . . ?
C22 C21 C18 109.9(4) . . ?
C22 C21 C24 109.0(4) . . ?
C22 C21 C23 110.4(5) . . ?
C24 C21 C18 111.9(4) . . ?
C24 C21 C23 107.0(5) . . ?
C23 C21 C18 108.6(4) . . ?
C8A C7 C4 111.3(5) . . ?
C8A C7 C10A 108.4(7) . . ?
C10A C7 C4 108.6(5) . . ?
C9A C7 C4 112.0(6) . . ?
C9A C7 C8A 106.2(7) . . ?
C9A C7 C10A 110.3(8) . . ?
C4S C3S C2S 117.5(9) . . ?
C6S C1S C2S 117.5(9) . . ?
C5S C6S C1S 119.4(9) . . ?
C1S C2S C3S 122.6(9) . . ?
C6S C5S C4S 127.2(10) . . ?
C5S C4S C3S 115.2(10) . . ?

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 O4 C43 C48 -160.3(3) . . . . ?
U1 O4 C43 C44 17.2(7) . . . . ?
U1 O5 C57 C59 150.9(4) . . . . ?
U1 O5 C57 C58 -29.3(8) . . . . ?
U1 O3 C29 C30 -2.0(7) . . . . ?
U1 O3 C29 C34 178.4(3) . . . . ?
U1 O6 C60 C61 179.3(3) . . . . ?
U1 O6 C63 C62 164.2(4) . . . . ?
Se1 C16 C15 C20 -172.2(3) . . . . ?
Se1 C16 C15 O2 7.4(5) . . . . ?
Se1 C16 C17 C18 176.5(3) . . . . ?
Se1 C2 C3 C4 -178.5(4) . . . . ?
Se2 C30 C29 O3 11.4(5) . . . . ?
Se2 C30 C29 C34 -168.9(3) . . . . ?
Se2 C30 C31 C32 175.1(3) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C6 C11 C14 59.8(5) . . . . ?
C1 C6 C11 C12 178.6(4) . . . . ?
C1 C6 C11 C13 -61.0(5) . . . . ?
C1 C6 C5 C4 -2.4(7) . . . . ?
O4 C43 C44 Se2 -7.5(5) . . . . ?
O4 C43 C44 C45 179.3(4) . . . . ?
O5 C57 C59 C58 -179.3(4) . . . 2 ?
O5 C57 C58 C59 179.3(4) . . . 2 ?
O3 C29 C34 C33 171.9(4) . . . . ?
O3 C29 C34 C39 -9.1(7) . . . . ?
C16 C15 C20 C25 173.2(4) . . . . ?
C16 C15 C20 C19 -5.0(6) . . . . ?
C16 C15 O2 U1 -17.1(7) . . . . ?
C2 C1 C6 C11 -175.0(4) . . . . ?
C2 C1 C6 C5 4.2(6) . . . . ?
C2 C1 O1 U1 -29.1(6) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C2 C3 C4 C7 -178.9(5) . . . . ?
C48 C43 C44 Se2 170.1(3) . . . . ?
C48 C43 C44 C45 -3.1(6) . . . . ?
C30 C29 C34 C33 -7.7(6) . . . . ?
C30 C29 C34 C39 171.2(4) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C29 C34 C39 C40A -131.0(5) . . . . ?
C29 C34 C39 C42A -5.9(8) . . . . ?
C29 C34 C39 C41A 114.1(5) . . . . ?
C29 C34 C39 C42B -52.7(9) . . . . ?
C29 C34 C39 C41B 53.8(11) . . . . ?
C29 C34 C39 C40B -157.0(11) . . . . ?
C43 C48 C47 C46 -1.4(7) . . . . ?
C43 C48 C53 C55 64.5(5) . . . . ?
C43 C48 C53 C83 -177.6(4) . . . . ?
C43 C48 C53 C56 -56.5(6) . . . . ?
C45 C46 C47 C48 -1.6(7) . . . . ?
C45 C46 C49 C50 3.4(7) . . . . ?
C45 C46 C49 C51 123.7(5) . . . . ?
C45 C46 C49 C52 -117.5(5) . . . . ?
C6 C1 C2 Se1 174.9(3) . . . . ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C6 C1 O1 U1 151.8(3) . . . . ?
C6 C5 C4 C3 -1.1(8) . . . . ?
C6 C5 C4 C7 -179.4(5) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C15 C20 C25 C26 -177.7(4) . . . . ?
C15 C20 C25 C27 62.1(6) . . . . ?
C15 C20 C25 C28 -58.7(6) . . . . ?
C15 C20 C19 C18 2.3(7) . . . . ?
C20 C15 O2 U1 162.5(3) . . . . ?
C46 C45 C44 Se2 -173.1(3) . . . . ?
C46 C45 C44 C43 0.0(7) . . . . ?
C44 C45 C46 C47 2.3(6) . . . . ?
C44 C45 C46 C49 -178.2(4) . . . . ?
C11 C6 C5 C4 176.8(5) . . . . ?
C47 C48 C43 O4 -178.7(4) . . . . ?
C47 C48 C43 C44 3.7(6) . . . . ?
C47 C48 C53 C55 -111.2(5) . . . . ?
C47 C48 C53 C83 6.7(6) . . . . ?
C47 C48 C53 C56 127.9(5) . . . . ?
C47 C46 C49 C50 -177.1(5) . . . . ?
C47 C46 C49 C51 -56.8(6) . . . . ?
C47 C46 C49 C52 62.0(6) . . . . ?
C32 C33 C34 C29 3.9(7) . . . . ?
C32 C33 C34 C39 -175.0(4) . . . . ?
C31 C30 C29 O3 -174.0(4) . . . . ?
C31 C30 C29 C34 5.7(6) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C31 C32 C35 C37A -123.0(6) . . . . ?
C31 C32 C35 C38A 0.7(7) . . . . ?
C31 C32 C35 C36A 123.5(6) . . . . ?
C31 C32 C35 C36B 58.5(10) . . . . ?
C31 C32 C35 C38B -50.0(9) . . . . ?
C31 C32 C35 C37B -172.5(13) . . . . ?
C59 C57 C58 C59 -0.9(7) . . . 2 ?
C33 C32 C31 C30 -4.6(7) . . . . ?
C33 C32 C35 C37A 57.8(7) . . . . ?
C33 C32 C35 C38A -178.5(5) . . . . ?
C33 C32 C35 C36A -55.7(6) . . . . ?
C33 C32 C35 C36B -120.7(9) . . . . ?
C33 C32 C35 C38B 130.9(9) . . . . ?
C33 C32 C35 C37B 8.3(14) . . . . ?
C33 C34 C39 C40A 47.9(7) . . . . ?
C33 C34 C39 C42A 173.0(5) . . . . ?
C33 C34 C39 C41A -67.0(6) . . . . ?
C33 C34 C39 C42B 126.2(8) . . . . ?
C33 C34 C39 C41B -127.3(10) . . . . ?
C33 C34 C39 C40B 21.9(12) . . . . ?
C25 C20 C19 C18 -176.0(4) . . . . ?
C58 C57 C59 C58 0.9(7) . . . 2 ?
C19 C20 C25 C26 0.5(6) . . . . ?
C19 C20 C25 C27 -119.7(5) . . . . ?
C19 C20 C25 C28 119.5(5) . . . . ?
C19 C18 C17 C16 -3.5(7) . . . . ?
C19 C18 C21 C22 -121.9(5) . . . . ?
C19 C18 C21 C24 -0.6(7) . . . . ?
C19 C18 C21 C23 117.3(6) . . . . ?
C49 C46 C47 C48 178.9(4) . . . . ?
C3 C4 C7 C8A 40.8(8) . . . . ?
C3 C4 C7 C10A -78.4(8) . . . . ?
C3 C4 C7 C9A 159.5(8) . . . . ?
C5 C6 C11 C14 -119.4(5) . . . . ?
C5 C6 C11 C12 -0.6(6) . . . . ?
C5 C6 C11 C13 119.8(5) . . . . ?
C5 C4 C7 C8A -141.0(6) . . . . ?
C5 C4 C7 C10A 99.8(8) . . . . ?
C5 C4 C7 C9A -22.3(9) . . . . ?
C53 C48 C43 O4 5.4(6) . . . . ?
C53 C48 C43 C44 -172.2(4) . . . . ?
C53 C48 C47 C46 174.4(4) . . . . ?
C35 C32 C31 C30 176.2(4) . . . . ?
C35 C32 C33 C34 -178.5(4) . . . . ?
O1 C1 C2 Se1 -4.2(5) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
O1 C1 C6 C11 4.1(6) . . . . ?
O1 C1 C6 C5 -176.7(4) . . . . ?
O2 C15 C20 C25 -6.3(7) . . . . ?
O2 C15 C20 C19 175.4(4) . . . . ?
O6 C60 C61 C62 24.2(7) . . . . ?
O6 C63 C62 C61 18.3(8) . . . . ?
C60 O6 C63 C62 -2.9(6) . . . . ?
C60 C61 C62 C63 -26.4(8) . . . . ?
C63 O6 C60 C61 -12.9(5) . . . . ?
C17 C16 C15 C20 3.7(7) . . . . ?
C17 C16 C15 O2 -176.7(4) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C17 C18 C21 C22 58.1(6) . . . . ?
C17 C18 C21 C24 179.4(5) . . . . ?
C17 C18 C21 C23 -62.8(6) . . . . ?
C21 C18 C19 C20 -178.0(4) . . . . ?
C21 C18 C17 C16 176.5(4) . . . . ?
C1S C6S C5S C4S 1.2(17) . . . . ?
C6S C1S C2S C3S -5.2(14) . . . . ?
C6S C5S C4S C3S 3.1(17) . . . . ?
C2S C3S C4S C5S -7.8(14) . . . . ?
C2S C1S C6S C5S -0.1(14) . . . . ?
C4S C3S C2S C1S 9.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 262.4 43.3 ?
2 -0.500 0.326 0.000 616.3 126.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
