# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_src23
_database_code_depnum_ccdc_archive 'CCDC 2109157'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Laboratory 
United States of America
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H36 F9 N2 O15 S3 U'
_chemical_formula_weight         1061.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   17.8696(18)
_cell_length_b                   19.2980(19)
_cell_length_c                   19.609(2)
_cell_angle_alpha                64.1427(14)
_cell_angle_beta                 64.8810(14)
_cell_angle_gamma                62.8442(14)
_cell_volume                     5195.3(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.16

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_F_000             3102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    4.983
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2010
_exptl_absorpt_correction_T_max  0.2638
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
77601 Corrected reflections written to file src23s.hkl 
Estimated minimum and maximum transmission:  0.2010  0.2638 
The ratio (0.7619) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  1.0000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77586
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28023
_reflns_number_gt                22896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A green crystal of approximate dimensions 0.152 x 0.197 x 0.265 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (30 sec/frame scan time).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program package.  There were no systematic absences nor any 
diffraction symmetry other than the Friedel condition.  The centrosymmetric 
triclinic space group P-1 was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors5 for neutral 
atoms were used throughout the analysis.  Hydrogen atoms were included using 
a riding model.  There were three molecules of the formula-unit present in the 
asymmetric unit (Z = 6).  Several atoms were disordered and included using
multiple components with partial site-occupancy-factors.  It was necessary to 
impose geometric restraints (DFIX) and displacement constraints (EADP) for 
fluorine atoms F(25), F(26) and F(27).

Least-squares analysis yielded wR2 = 0.1194 and Goof = 1.039 for 1388 
variables refined against 28023 data (0.73 Å), R1 = 0.0440 for those 
22896 data with I > 2.0sigma(I).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+20.1987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28023
_refine_ls_number_parameters     1388
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_src23               
;
PROBLEM: Check Calcd Resid. Dens. 1.17A From F8 4.39 eA-3
RESPONSE: ...Residual density was observed near several atoms.  Neither  
disorder nor alternative absorption corrections improved the model.
;
_vrf_PLAT973_src23               
;
PROBLEM: Check Calcd Positive Resid. Density on U3 1.95 eA-3
RESPONSE: ...Residual density was observed near several atoms.  Neither  
disorder nor alternative absorption corrections improved the model.
;
# end Validation Reply Form 

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 0.22889(2) 0.08603(2) 0.76362(2) 0.01906(5) Uani 1 1 d . . . . .
S1 S 0.08225(10) 0.21731(9) 0.62140(9) 0.0314(3) Uani 1 1 d . . . . .
S2 S 0.18310(10) 0.02743(9) 0.99152(8) 0.0280(3) Uani 1 1 d . . . . .
F1 F 0.0974(3) 0.3620(3) 0.5664(3) 0.0604(12) Uani 1 1 d . . . . .
F2 F -0.0266(3) 0.3625(3) 0.5744(3) 0.0592(12) Uani 1 1 d . . . . .
F3 F 0.0025(3) 0.3399(3) 0.6796(3) 0.0529(11) Uani 1 1 d . . . . .
F4 F 0.2493(3) 0.0332(3) 1.0842(2) 0.0569(12) Uani 1 1 d . . . . .
F5 F 0.3401(3) 0.0196(3) 0.9726(3) 0.0532(11) Uani 1 1 d . . . . .
F6 F 0.2412(3) 0.1347(3) 0.9803(3) 0.0511(10) Uani 1 1 d . . . . .
O1 O 0.1157(3) 0.2189(2) 0.8050(3) 0.0357(10) Uani 1 1 d . . . . .
O2 O 0.0634(3) 0.0941(3) 0.8485(3) 0.0338(9) Uani 1 1 d . . . . .
O3 O 0.3696(3) 0.0642(3) 0.7931(3) 0.0342(9) Uani 1 1 d . . . . .
O4 O 0.3345(3) -0.0647(2) 0.8079(3) 0.0353(9) Uani 1 1 d . . . . .
O5 O 0.3542(3) 0.1050(3) 0.6340(3) 0.0367(10) Uani 1 1 d . . . . .
O6 O 0.2564(3) 0.0241(3) 0.6536(2) 0.0329(9) Uani 1 1 d . . . . .
O7 O 0.1453(3) 0.1879(3) 0.6652(2) 0.0334(9) Uani 1 1 d . . . . .
O8 O 0.1222(4) 0.2137(3) 0.5420(3) 0.0493(12) Uani 1 1 d . . . . .
O9 O 0.0079(3) 0.1905(3) 0.6658(3) 0.0513(13) Uani 1 1 d . . . . .
O10 O 0.2074(3) 0.0531(3) 0.9052(2) 0.0322(9) Uani 1 1 d . . . . .
O11 O 0.0979(3) 0.0752(3) 1.0274(3) 0.0438(11) Uani 1 1 d . . . . .
O12 O 0.2069(4) -0.0592(3) 1.0261(3) 0.0552(14) Uani 1 1 d . . . . .
N1 N 0.2839(3) 0.2202(3) 0.7120(3) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.1697(4) -0.0403(3) 0.7998(3) 0.0318(11) Uani 1 1 d . . . . .
C1 C 0.2083(5) 0.2958(4) 0.7091(4) 0.0378(14) Uani 1 1 d . . . . .
H1A H 0.1856 0.3080 0.6655 0.045 Uiso 1 1 calc R U . . .
H1B H 0.2274 0.3414 0.6976 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1353(5) 0.2901(4) 0.7857(4) 0.0409(15) Uani 1 1 d . . . . .
H2A H 0.1540 0.2864 0.8283 0.049 Uiso 1 1 calc R U . . .
H2B H 0.0827 0.3392 0.7795 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0361(4) 0.2179(4) 0.8672(4) 0.0417(15) Uani 1 1 d . . . . .
H3A H -0.0050 0.2742 0.8648 0.050 Uiso 1 1 calc R U . . .
H3B H 0.0481 0.1912 0.9192 0.050 Uiso 1 1 calc R U . . .
C4 C -0.0027(4) 0.1703(4) 0.8551(4) 0.0400(15) Uani 1 1 d . . . . .
H4A H -0.0540 0.1614 0.9005 0.048 Uiso 1 1 calc R U . . .
H4B H -0.0221 0.2010 0.8065 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0274(4) 0.0316(4) 0.8772(4) 0.0402(15) Uani 1 1 d . . . . .
H5A H -0.0086 0.0436 0.8441 0.048 Uiso 1 1 calc R U . . .
H5B H -0.0106 0.0281 0.9321 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1018(4) -0.0479(4) 0.8749(4) 0.0360(14) Uani 1 1 d . . . . .
H6A H 0.1277 -0.0664 0.9181 0.043 Uiso 1 1 calc R U . . .
H6B H 0.0787 -0.0899 0.8837 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3239(5) 0.2063(4) 0.7712(4) 0.0412(15) Uani 1 1 d . . . . .
H7A H 0.2788 0.2059 0.8228 0.049 Uiso 1 1 calc R U . . .
H7B H 0.3454 0.2518 0.7550 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3987(5) 0.1270(5) 0.7802(5) 0.0479(18) Uani 1 1 d . . . . .
H8A H 0.4487 0.1303 0.7319 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4184 0.1153 0.8255 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4401(4) -0.0143(4) 0.7959(4) 0.0397(15) Uani 1 1 d . . . . .
H9A H 0.4811 -0.0202 0.8212 0.048 Uiso 1 1 calc R U . . .
H9B H 0.4732 -0.0186 0.7418 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3981(4) -0.0793(4) 0.8431(4) 0.0412(15) Uani 1 1 d . . . . .
H10A H 0.4430 -0.1338 0.8435 0.049 Uiso 1 1 calc R U . . .
H10B H 0.3693 -0.0777 0.8984 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3000(5) -0.1315(4) 0.8478(4) 0.0384(14) Uani 1 1 d . . . . .
H11A H 0.2658 -0.1318 0.9030 0.046 Uiso 1 1 calc R U . . .
H11B H 0.3485 -0.1843 0.8487 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2421(5) -0.1193(4) 0.8029(4) 0.0379(14) Uani 1 1 d . . . . .
H12A H 0.2776 -0.1210 0.7485 0.046 Uiso 1 1 calc R U . . .
H12B H 0.2175 -0.1643 0.8288 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3491(5) 0.2296(4) 0.6331(4) 0.0390(14) Uani 1 1 d . . . . .
H13A H 0.4087 0.2056 0.6396 0.047 Uiso 1 1 calc R U . . .
H13B H 0.3383 0.2884 0.6039 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3442(4) 0.1884(4) 0.5858(4) 0.0392(15) Uani 1 1 d . . . . .
H14A H 0.2870 0.2154 0.5739 0.047 Uiso 1 1 calc R U . . .
H14B H 0.3915 0.1909 0.5354 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3893(5) 0.0475(5) 0.5914(5) 0.0480(17) Uani 1 1 d . . . . .
H15A H 0.4215 -0.0066 0.6221 0.058 Uiso 1 1 calc R U . . .
H15B H 0.4311 0.0652 0.5402 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3188(5) 0.0407(5) 0.5775(4) 0.0423(15) Uani 1 1 d . . . . .
H16A H 0.2912 0.0923 0.5408 0.051 Uiso 1 1 calc R U . . .
H16B H 0.3419 -0.0042 0.5545 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1991(5) -0.0103(4) 0.6552(4) 0.0380(14) Uani 1 1 d . . . . .
H17A H 0.2329 -0.0647 0.6469 0.046 Uiso 1 1 calc R U . . .
H17B H 0.1697 0.0255 0.6129 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1317(5) -0.0177(4) 0.7355(4) 0.0366(14) Uani 1 1 d . . . . .
H18A H 0.0830 0.0350 0.7343 0.044 Uiso 1 1 calc R U . . .
H18B H 0.1071 -0.0597 0.7469 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0338(4) 0.3260(4) 0.6069(4) 0.0417(16) Uani 1 1 d . . . . .
C20 C 0.2574(4) 0.0553(4) 1.0082(4) 0.0348(13) Uani 1 1 d . . . . .
U2 U 0.04328(2) 0.25128(2) 0.29186(2) 0.01866(5) Uani 1 1 d . . . . .
S3 S 0.03945(12) 0.03526(9) 0.34516(10) 0.0370(3) Uani 1 1 d . . . . .
S4 S -0.10351(10) 0.47097(8) 0.22199(9) 0.0316(3) Uani 1 1 d . . . . .
F7 F 0.1891(3) -0.0219(3) 0.2496(3) 0.0565(12) Uani 1 1 d . . . . .
F8 F 0.0928(3) -0.0830(3) 0.2892(3) 0.0610(13) Uani 1 1 d . . . . .
F9 F 0.0770(3) 0.0358(3) 0.2019(2) 0.0562(11) Uani 1 1 d . . . . .
F10 F -0.1708(3) 0.5914(3) 0.1125(3) 0.0702(15) Uani 1 1 d . . . . .
F11 F -0.0301(3) 0.5330(3) 0.0723(3) 0.0560(11) Uani 1 1 d . . . . .
F12 F -0.1180(3) 0.4752(3) 0.0929(2) 0.0500(10) Uani 1 1 d . . . . .
O13 O 0.1398(3) 0.3315(3) 0.2671(3) 0.0430(12) Uani 1 1 d . . . . .
O14 O -0.0147(3) 0.3544(3) 0.3721(2) 0.0316(9) Uani 1 1 d . . . . .
O15 O 0.2054(3) 0.1475(2) 0.2789(2) 0.0282(8) Uani 1 1 d . . . . .
O16 O 0.0970(3) 0.1704(3) 0.4160(3) 0.0433(12) Uani 1 1 d . . . . .
O17 O 0.0159(3) 0.2620(2) 0.1632(2) 0.0274(8) Uani 1 1 d . . . . .
O18 O -0.1047(3) 0.2431(2) 0.3011(2) 0.0295(8) Uani 1 1 d . . . . .
O19 O 0.0564(3) 0.1125(2) 0.3101(3) 0.0350(9) Uani 1 1 d . . . . .
O20 O 0.0806(5) -0.0206(3) 0.4080(3) 0.0609(16) Uani 1 1 d . . . . .
O21 O -0.0476(3) 0.0417(3) 0.3573(3) 0.0438(11) Uani 1 1 d . . . . .
O22 O -0.0307(3) 0.3953(2) 0.2176(2) 0.0284(8) Uani 1 1 d . . . . .
O23 O -0.1868(3) 0.4587(3) 0.2630(3) 0.0508(13) Uani 1 1 d . . . . .
O24 O -0.0881(4) 0.5264(3) 0.2395(4) 0.0586(15) Uani 1 1 d . . . . .
N3 N 0.1717(3) 0.2679(3) 0.1487(2) 0.0224(9) Uani 1 1 d . . . . .
N4 N -0.0858(3) 0.2380(3) 0.4336(3) 0.0323(11) Uani 1 1 d . . . . .
C21 C 0.2272(4) 0.3088(4) 0.1450(4) 0.0361(14) Uani 1 1 d . . . . .
H21A H 0.2750 0.2672 0.1689 0.043 Uiso 1 1 calc R U . . .
H21B H 0.2542 0.3347 0.0890 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1762(4) 0.3719(4) 0.1869(4) 0.0402(15) Uani 1 1 d . . . . .
H22A H 0.2149 0.3977 0.1836 0.048 Uiso 1 1 calc R U . . .
H22B H 0.1290 0.4148 0.1629 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1296(8) 0.3500(8) 0.3376(6) 0.033(2) Uani 0.53 1 d . . P A 1
H23A H 0.1506 0.2988 0.3782 0.039 Uiso 0.53 1 calc R U P A 1
H23B H 0.1646 0.3848 0.3224 0.039 Uiso 0.53 1 calc R U P A 1
C23B C 0.1020(9) 0.4064(8) 0.2941(8) 0.033(3) Uani 0.47 1 d . . P A 2
H23C H 0.1490 0.4167 0.2984 0.039 Uiso 0.47 1 calc R U P A 2
H23D H 0.0732 0.4550 0.2559 0.039 Uiso 0.47 1 calc R U P A 2
C24 C 0.0411(6) 0.3906(6) 0.3676(5) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.0256 0.4480 0.3336 0.071 Uiso 0.53 1 calc R U P A 1
H24B H 0.0311 0.3912 0.4211 0.071 Uiso 0.53 1 calc R U P A 1
H24C H 0.0047 0.4426 0.3806 0.071 Uiso 0.47 1 calc R U P A 2
H24D H 0.0730 0.3540 0.4080 0.071 Uiso 0.47 1 calc R U P A 2
C25 C -0.1001(4) 0.3744(5) 0.4270(4) 0.0405(15) Uani 1 1 d . . . . .
H25A H -0.1340 0.4328 0.4076 0.049 Uiso 1 1 calc R U . . .
H25B H -0.0948 0.3639 0.4792 0.049 Uiso 1 1 calc R U . . .
C26 C -0.1455(4) 0.3212(4) 0.4338(4) 0.0400(15) Uani 1 1 d . . . . .
H26A H -0.1941 0.3186 0.4833 0.048 Uiso 1 1 calc R U . . .
H26B H -0.1712 0.3463 0.3891 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2236(4) 0.1840(4) 0.1433(3) 0.0333(13) Uani 1 1 d . . . . .
H27A H 0.2691 0.1865 0.0917 0.040 Uiso 1 1 calc R U . . .
H27B H 0.1847 0.1591 0.1455 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2672(4) 0.1306(4) 0.2087(4) 0.0332(13) Uani 1 1 d . . . . .
H28A H 0.2850 0.0723 0.2139 0.040 Uiso 1 1 calc R U . . .
H28B H 0.3201 0.1431 0.1973 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2353(5) 0.0967(6) 0.3477(4) 0.056(2) Uani 1 1 d . . . . .
H29A H 0.2234 0.0448 0.3685 0.067 Uiso 0.68 1 calc R U P B 1
H29B H 0.2994 0.0836 0.3335 0.067 Uiso 0.68 1 calc R U P B 1
H29C H 0.2679 0.0406 0.3434 0.067 Uiso 0.32 1 calc R U P C 2
H29D H 0.2772 0.1167 0.3481 0.067 Uiso 0.32 1 calc R U P C 2
C30 C 0.1930(6) 0.1361(7) 0.4062(6) 0.038(2) Uani 0.68 1 d . . P D 1
H30A H 0.2157 0.1806 0.3908 0.045 Uiso 0.68 1 calc R U P D 1
H30B H 0.2048 0.0968 0.4568 0.045 Uiso 0.68 1 calc R U P D 1
C30B C 0.1704(14) 0.0928(13) 0.4196(13) 0.041(5) Uani 0.32 1 d . . P D 2
H30C H 0.1955 0.0804 0.4616 0.049 Uiso 0.32 1 calc R U P D 2
H30D H 0.1487 0.0482 0.4333 0.049 Uiso 0.32 1 calc R U P D 2
C31 C 0.0385(5) 0.1331(4) 0.4862(3) 0.0396(15) Uani 1 1 d . . . . .
H31A H 0.0626 0.1087 0.5318 0.048 Uiso 1 1 calc R U . . .
H31B H 0.0317 0.0895 0.4778 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0479(5) 0.1985(4) 0.5016(3) 0.0395(15) Uani 1 1 d . . . . .
H32A H -0.0405 0.2404 0.5120 0.047 Uiso 1 1 calc R U . . .
H32B H -0.0891 0.1746 0.5493 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1314(5) 0.3170(4) 0.0831(4) 0.0380(14) Uani 1 1 d . . . . .
H33A H 0.1782 0.3194 0.0323 0.046 Uiso 1 1 calc R U . . .
H33B H 0.0984 0.3734 0.0863 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0703(4) 0.2818(4) 0.0848(3) 0.0335(13) Uani 1 1 d . . . . .
H34A H 0.0339 0.3222 0.0486 0.040 Uiso 1 1 calc R U . . .
H34B H 0.1045 0.2322 0.0674 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0536(4) 0.2376(4) 0.1707(4) 0.0321(12) Uani 1 1 d . . . . .
H35A H -0.0354 0.1773 0.1863 0.039 Uiso 1 1 calc R U . . .
H35B H -0.0676 0.2607 0.1198 0.039 Uiso 1 1 calc R U . . .
C36 C -0.1311(4) 0.2692(4) 0.2321(4) 0.0336(13) Uani 1 1 d . . . . .
H36A H -0.1542 0.3296 0.2130 0.040 Uiso 1 1 calc R U . . .
H36B H -0.1778 0.2480 0.2444 0.040 Uiso 1 1 calc R U . . .
C37 C -0.1713(4) 0.2230(4) 0.3730(4) 0.0355(13) Uani 1 1 d . . . . .
H37A H -0.1893 0.1820 0.3722 0.043 Uiso 1 1 calc R U . . .
H37B H -0.2234 0.2725 0.3781 0.043 Uiso 1 1 calc R U . . .
C38 C -0.1340(4) 0.1890(4) 0.4422(4) 0.0377(14) Uani 1 1 d . . . . .
H38A H -0.1825 0.1884 0.4918 0.045 Uiso 1 1 calc R U . . .
H38B H -0.0943 0.1320 0.4457 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1027(4) -0.0103(4) 0.2667(4) 0.0410(15) Uani 1 1 d . . . . .
C40 C -0.1049(5) 0.5194(4) 0.1195(4) 0.0396(15) Uani 1 1 d . . . . .
U3 U 0.43854(2) 0.60757(2) 0.20970(2) 0.02026(5) Uani 1 1 d . . . . .
S5 S 0.33483(13) 0.51985(12) 0.42615(10) 0.0539(5) Uani 1 1 d . . . . .
S6 S 0.57365(10) 0.75292(9) 0.08682(9) 0.0297(3) Uani 1 1 d . . . . .
F13 F 0.2289(4) 0.4665(4) 0.4226(4) 0.100(2) Uani 1 1 d . . . . .
F14 F 0.3423(4) 0.3740(3) 0.4553(3) 0.0803(17) Uani 1 1 d . . . . .
F15 F 0.2404(4) 0.4346(3) 0.5394(3) 0.093(2) Uani 1 1 d . . . . .
F16 F 0.5758(3) 0.9000(3) 0.0009(3) 0.0673(14) Uani 1 1 d . . . . .
F17 F 0.4772(4) 0.8691(3) -0.0029(3) 0.0732(16) Uani 1 1 d . . . . .
F18 F 0.4616(3) 0.8946(3) 0.0988(4) 0.0753(16) Uani 1 1 d . . . . .
O25 O 0.4623(3) 0.4735(2) 0.1915(3) 0.0330(9) Uani 1 1 d . . . . .
O26 O 0.3029(3) 0.5735(2) 0.2248(3) 0.0329(9) Uani 1 1 d . . . . .
O27 O 0.5733(3) 0.5746(2) 0.0899(2) 0.0293(8) Uani 1 1 d . . . . .
O28 O 0.4170(3) 0.6679(2) 0.0671(2) 0.0291(8) Uani 1 1 d . . . . .
O29 O 0.5127(3) 0.6020(3) 0.3049(3) 0.0362(10) Uani 1 1 d . . . . .
O30 O 0.3679(3) 0.7213(3) 0.2814(2) 0.0319(9) Uani 1 1 d . . . . .
O31 O 0.3831(3) 0.5240(3) 0.3460(2) 0.0399(11) Uani 1 1 d . . . . .
O32 O 0.2621(4) 0.5921(4) 0.4346(3) 0.078(2) Uani 1 1 d . . . . .
O33 O 0.3922(5) 0.4881(5) 0.4767(4) 0.085(2) Uani 1 1 d . . . . .
O34 O 0.4998(3) 0.7223(2) 0.1309(2) 0.0295(8) Uani 1 1 d . . . . .
O35 O 0.6307(3) 0.7246(3) 0.0191(3) 0.0513(13) Uani 1 1 d . . . . .
O36 O 0.6157(3) 0.7501(3) 0.1352(3) 0.0511(13) Uani 1 1 d . . . . .
N5 N 0.5861(3) 0.4784(3) 0.2388(3) 0.0328(11) Uani 1 1 d . . . . .
N6 N 0.2815(3) 0.7260(3) 0.1919(3) 0.0295(10) Uani 1 1 d . . . . .
C41 C 0.5894(4) 0.4005(4) 0.2365(4) 0.0409(15) Uani 1 1 d . . . . .
H41A H 0.5611 0.3708 0.2903 0.049 Uiso 1 1 calc R U . . .
H41B H 0.6516 0.3661 0.2219 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5458(4) 0.4105(4) 0.1799(5) 0.0441(16) Uani 1 1 d . . . . .
H42A H 0.5822 0.4260 0.1248 0.053 Uiso 1 1 calc R U . . .
H42B H 0.5382 0.3587 0.1907 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4011(5) 0.4738(4) 0.1619(4) 0.0390(14) Uani 1 1 d . . . . .
H43A H 0.4156 0.4188 0.1593 0.047 Uiso 1 1 calc R U . . .
H43B H 0.4024 0.5130 0.1083 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3129(4) 0.4984(4) 0.2181(4) 0.0400(15) Uani 1 1 d . . . . .
H44A H 0.2665 0.5065 0.1977 0.048 Uiso 1 1 calc R U . . .
H44B H 0.3093 0.4560 0.2702 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2141(4) 0.6182(4) 0.2568(4) 0.0397(15) Uani 1 1 d . . . . .
H45A H 0.1897 0.5851 0.3103 0.048 Uiso 1 1 calc R U . . .
H45B H 0.1781 0.6321 0.2228 0.048 Uiso 1 1 calc R U . . .
C46 C 0.2133(4) 0.6951(4) 0.2604(4) 0.0357(14) Uani 1 1 d . . . . .
H46A H 0.1548 0.7373 0.2599 0.043 Uiso 1 1 calc R U . . .
H46B H 0.2244 0.6836 0.3103 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6610(4) 0.5050(4) 0.1781(4) 0.0374(14) Uani 1 1 d . . . . .
H47A H 0.7165 0.4613 0.1869 0.045 Uiso 1 1 calc R U . . .
H47B H 0.6586 0.5542 0.1845 0.045 Uiso 1 1 calc R U . . .
C48 C 0.6609(4) 0.5242(4) 0.0955(4) 0.0359(13) Uani 1 1 d . . . . .
H48A H 0.7028 0.5534 0.0573 0.043 Uiso 1 1 calc R U . . .
H48B H 0.6784 0.4731 0.0835 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5637(5) 0.5870(4) 0.0162(4) 0.0407(15) Uani 1 1 d . . . . .
H49A H 0.5493 0.5415 0.0197 0.049 Uiso 1 1 calc R U . . .
H49B H 0.6191 0.5892 -0.0262 0.049 Uiso 1 1 calc R U . . .
C50 C 0.4918(5) 0.6655(4) -0.0015(3) 0.0375(14) Uani 1 1 d . . . . .
H50A H 0.5118 0.7117 -0.0166 0.045 Uiso 1 1 calc R U . . .
H50B H 0.4756 0.6707 -0.0463 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3466(4) 0.7444(4) 0.0496(4) 0.0350(13) Uani 1 1 d . . . . .
H51A H 0.3356 0.7527 0.0008 0.042 Uiso 1 1 calc R U . . .
H51B H 0.3634 0.7904 0.0412 0.042 Uiso 1 1 calc R U . . .
C52 C 0.2674(4) 0.7419(4) 0.1158(4) 0.0358(14) Uani 1 1 d . . . . .
H52A H 0.2485 0.6985 0.1210 0.043 Uiso 1 1 calc R U . . .
H52B H 0.2198 0.7947 0.1046 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5922(4) 0.4621(5) 0.3185(4) 0.0452(17) Uani 1 1 d . . . . .
H53A H 0.5448 0.4410 0.3595 0.054 Uiso 1 1 calc R U . . .
H53B H 0.6488 0.4193 0.3250 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5852(5) 0.5348(5) 0.3307(4) 0.0483(18) Uani 1 1 d . . . . .
H54A H 0.5758 0.5246 0.3873 0.058 Uiso 1 1 calc R U . . .
H54B H 0.6401 0.5480 0.3001 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4918(5) 0.6745(5) 0.3238(4) 0.0432(16) Uani 1 1 d . . . . .
H55A H 0.5194 0.7128 0.2778 0.052 Uiso 1 1 calc R U . . .
H55B H 0.5138 0.6598 0.3686 0.052 Uiso 1 1 calc R U . . .
C56 C 0.3950(5) 0.7128(4) 0.3452(4) 0.0387(14) Uani 1 1 d . . . . .
H56A H 0.3676 0.6779 0.3956 0.046 Uiso 1 1 calc R U . . .
H56B H 0.3778 0.7669 0.3512 0.046 Uiso 1 1 calc R U . . .
C57 C 0.2927(4) 0.7921(4) 0.2693(4) 0.0415(15) Uani 1 1 d . . . . .
H57A H 0.3022 0.8407 0.2648 0.050 Uiso 1 1 calc R U . . .
H57B H 0.2406 0.7849 0.3144 0.050 Uiso 1 1 calc R U . . .
C58 C 0.2785(4) 0.8032(4) 0.1937(4) 0.0357(13) Uani 1 1 d . . . . .
H58A H 0.2209 0.8453 0.1891 0.043 Uiso 1 1 calc R U . . .
H58B H 0.3244 0.8226 0.1479 0.043 Uiso 1 1 calc R U . . .
C59 C 0.2855(6) 0.4444(5) 0.4598(5) 0.055(2) Uani 1 1 d . . . . .
C60 C 0.5194(5) 0.8599(4) 0.0435(5) 0.0456(17) Uani 1 1 d . . . . .
S7 S 0.61553(11) 0.12646(11) 0.54222(10) 0.0401(4) Uani 1 1 d . . . . .
O37 O 0.5639(4) 0.0947(4) 0.5322(4) 0.0640(16) Uani 1 1 d . . . . .
O38 O 0.7079(3) 0.0900(3) 0.5118(4) 0.0596(15) Uani 1 1 d . . . . .
O39 O 0.5830(4) 0.1406(4) 0.6172(3) 0.0649(16) Uani 1 1 d . . . . .
C61 C 0.5924(5) 0.2271(5) 0.4799(6) 0.057(2) Uani 1 1 d . . . . .
F19 F 0.5086(3) 0.2708(3) 0.4866(4) 0.0856(19) Uani 1 1 d . . . . .
F20 F 0.6308(3) 0.2713(3) 0.4806(3) 0.0631(13) Uani 1 1 d . . . . .
F21 F 0.6262(4) 0.2284(4) 0.3996(3) 0.0761(16) Uani 1 1 d . . . . .
S8 S 0.21902(9) 0.66787(8) -0.01583(9) 0.0279(3) Uani 1 1 d . . . . .
O40 O 0.2986(3) 0.6149(3) 0.0070(3) 0.0413(11) Uani 1 1 d . . . . .
O41 O 0.1746(3) 0.7420(3) 0.0059(3) 0.0414(11) Uani 1 1 d . . . . .
O42 O 0.2237(3) 0.6766(3) -0.0943(2) 0.0342(9) Uani 1 1 d . . . . .
C62 C 0.1448(4) 0.6096(4) 0.0463(4) 0.0335(13) Uani 1 1 d . . . . .
F22 F 0.1742(3) 0.5370(2) 0.0345(3) 0.0578(12) Uani 1 1 d . . . . .
F23 F 0.0656(3) 0.6489(3) 0.0340(2) 0.0445(9) Uani 1 1 d . . . . .
F24 F 0.1317(3) 0.5949(3) 0.1241(2) 0.0481(10) Uani 1 1 d . . . . .
S9 S 0.40653(10) 0.24475(9) 0.25288(9) 0.0319(3) Uani 1 1 d . . . . .
O43 O 0.3299(4) 0.3146(4) 0.2550(6) 0.087(2) Uani 1 1 d . . . . .
O44 O 0.3969(4) 0.1722(3) 0.2579(4) 0.0556(14) Uani 1 1 d . . . . .
O45 O 0.4814(4) 0.2635(3) 0.1945(3) 0.0583(15) Uani 1 1 d . . . . .
C63 C 0.4321(4) 0.2163(3) 0.3433(3) 0.082(3) Uani 1 1 d D . . . .
F25 F 0.3528(4) 0.2179(7) 0.3916(7) 0.0952(16) Uiso 0.5 1 d D . P E 1
F26 F 0.4527(7) 0.2722(5) 0.3464(8) 0.0952(16) Uiso 0.5 1 d D . P E 1
F27 F 0.4888(6) 0.1437(4) 0.3662(7) 0.0952(16) Uiso 0.5 1 d D . P E 1
F25B F 0.3885(7) 0.1770(6) 0.4116(5) 0.0952(16) Uiso 0.5 1 d D . P E 2
F26B F 0.4277(7) 0.2837(5) 0.3494(7) 0.0952(16) Uiso 0.5 1 d D . P E 2
F27B F 0.5155(4) 0.1691(6) 0.3277(7) 0.0952(16) Uiso 0.5 1 d D . P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O10 2.458(4) . ?
U1 O7 2.505(4) . ?
U1 O5 2.592(4) . ?
U1 O3 2.625(4) . ?
U1 O4 2.637(4) . ?
U1 O1 2.648(4) . ?
U1 O6 2.671(4) . ?
U1 O2 2.677(4) . ?
U1 N2 2.788(5) . ?
U1 N1 2.809(5) . ?
S1 O9 1.429(5) . ?
S1 O8 1.430(5) . ?
S1 O7 1.464(4) . ?
S1 C19 1.807(6) . ?
S2 O11 1.427(5) . ?
S2 O12 1.429(5) . ?
S2 O10 1.462(4) . ?
S2 C20 1.827(6) . ?
F1 C19 1.370(8) . ?
F2 C19 1.253(8) . ?
F3 C19 1.391(8) . ?
F4 C20 1.319(7) . ?
F5 C20 1.327(7) . ?
F6 C20 1.314(8) . ?
O1 C2 1.423(8) . ?
O1 C3 1.429(8) . ?
O2 C5 1.411(7) . ?
O2 C4 1.424(8) . ?
O3 C8 1.413(8) . ?
O3 C9 1.459(7) . ?
O4 C10 1.432(8) . ?
O4 C11 1.446(7) . ?
O5 C15 1.432(8) . ?
O5 C14 1.438(8) . ?
O6 C17 1.438(7) . ?
O6 C16 1.439(7) . ?
N1 C1 1.466(8) . ?
N1 C7 1.480(8) . ?
N1 C13 1.484(8) . ?
N2 C6 1.455(8) . ?
N2 C12 1.479(8) . ?
N2 C18 1.491(8) . ?
C1 C2 1.515(9) . ?
C3 C4 1.511(10) . ?
C5 C6 1.508(10) . ?
C7 C8 1.503(10) . ?
C9 C10 1.500(10) . ?
C11 C12 1.506(9) . ?
C13 C14 1.508(10) . ?
C15 C16 1.467(10) . ?
C17 C18 1.517(9) . ?
U2 O19 2.454(4) . ?
U2 O22 2.518(4) . ?
U2 O16 2.566(4) . ?
U2 O13 2.585(4) . ?
U2 O14 2.642(4) . ?
U2 O15 2.644(4) . ?
U2 O18 2.645(4) . ?
U2 O17 2.673(4) . ?
U2 N4 2.754(5) . ?
U2 N3 2.769(4) . ?
S3 O21 1.423(5) . ?
S3 O20 1.452(5) . ?
S3 O19 1.458(4) . ?
S3 C39 1.792(7) . ?
S4 O24 1.417(5) . ?
S4 O23 1.434(5) . ?
S4 O22 1.454(4) . ?
S4 C40 1.815(7) . ?
F7 C39 1.362(8) . ?
F8 C39 1.347(8) . ?
F9 C39 1.325(8) . ?
F10 C40 1.346(8) . ?
F11 C40 1.331(8) . ?
F12 C40 1.315(8) . ?
O13 C22 1.424(8) . ?
O13 C23 1.493(11) . ?
O13 C23B 1.515(13) . ?
O14 C24 1.412(8) . ?
O14 C25 1.437(7) . ?
O15 C28 1.411(7) . ?
O15 C29 1.432(7) . ?
O16 C31 1.451(8) . ?
O16 C30B 1.470(19) . ?
O16 C30 1.487(10) . ?
O17 C34 1.418(7) . ?
O17 C35 1.452(7) . ?
O18 C36 1.428(7) . ?
O18 C37 1.440(7) . ?
N3 C33 1.473(7) . ?
N3 C27 1.479(8) . ?
N3 C21 1.488(7) . ?
N4 C38 1.465(8) . ?
N4 C26 1.469(9) . ?
N4 C32 1.492(8) . ?
C21 C22 1.488(10) . ?
C23 C24 1.394(14) . ?
C23B C24 1.394(15) . ?
C25 C26 1.511(10) . ?
C27 C28 1.509(9) . ?
C29 C30B 1.39(2) . ?
C29 C30 1.402(13) . ?
C31 C32 1.491(10) . ?
C33 C34 1.511(9) . ?
C35 C36 1.481(9) . ?
C37 C38 1.520(9) . ?
U3 O31 2.486(4) . ?
U3 O34 2.507(4) . ?
U3 O25 2.585(4) . ?
U3 O27 2.613(4) . ?
U3 O28 2.644(4) . ?
U3 O29 2.654(4) . ?
U3 O30 2.654(4) . ?
U3 O26 2.659(4) . ?
U3 N6 2.738(5) . ?
U3 N5 2.744(5) . ?
S5 O31 1.422(4) . ?
S5 O32 1.422(6) . ?
S5 O33 1.472(7) . ?
S5 C59 1.781(8) . ?
S6 O36 1.411(5) . ?
S6 O35 1.441(5) . ?
S6 O34 1.460(4) . ?
S6 C60 1.807(7) . ?
F13 C59 1.305(10) . ?
F14 C59 1.286(9) . ?
F15 C59 1.392(10) . ?
F16 C60 1.321(8) . ?
F17 C60 1.322(9) . ?
F18 C60 1.320(9) . ?
O25 C42 1.433(8) . ?
O25 C43 1.437(8) . ?
O26 C45 1.426(7) . ?
O26 C44 1.435(8) . ?
O27 C49 1.430(7) . ?
O27 C48 1.439(7) . ?
O28 C50 1.439(7) . ?
O28 C51 1.451(7) . ?
O29 C54 1.437(8) . ?
O29 C55 1.447(8) . ?
O30 C57 1.429(7) . ?
O30 C56 1.446(7) . ?
N5 C47 1.489(8) . ?
N5 C53 1.496(8) . ?
N5 C41 1.497(9) . ?
N6 C58 1.481(8) . ?
N6 C46 1.491(8) . ?
N6 C52 1.496(8) . ?
C41 C42 1.509(10) . ?
C43 C44 1.491(10) . ?
C45 C46 1.509(9) . ?
C47 C48 1.498(9) . ?
C49 C50 1.486(10) . ?
C51 C52 1.462(9) . ?
C53 C54 1.466(11) . ?
C55 C56 1.483(10) . ?
C57 C58 1.516(9) . ?
S7 O37 1.427(6) . ?
S7 O38 1.430(6) . ?
S7 O39 1.432(6) . ?
S7 C61 1.749(9) . ?
C61 F19 1.322(8) . ?
C61 F20 1.324(9) . ?
C61 F21 1.420(11) . ?
S8 O41 1.437(4) . ?
S8 O42 1.442(4) . ?
S8 O40 1.443(4) . ?
S8 C62 1.818(7) . ?
C62 F23 1.336(7) . ?
C62 F22 1.342(7) . ?
C62 F24 1.358(7) . ?
S9 O43 1.417(6) . ?
S9 O45 1.419(5) . ?
S9 O44 1.443(5) . ?
S9 C63 1.807(5) . ?
C63 F27 1.316(2) . ?
C63 F26 1.320(2) . ?
C63 F25B 1.320(2) . ?
C63 F26B 1.322(2) . ?
C63 F25 1.324(2) . ?
C63 F27B 1.327(2) . ?

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
O10 U1 O7 136.63(14) . . ?
O10 U1 O5 137.06(14) . . ?
O7 U1 O5 78.18(14) . . ?
O10 U1 O3 67.67(14) . . ?
O7 U1 O3 136.01(14) . . ?
O5 U1 O3 69.39(14) . . ?
O10 U1 O4 73.74(14) . . ?
O7 U1 O4 145.42(14) . . ?
O5 U1 O4 86.23(14) . . ?
O3 U1 O4 61.83(13) . . ?
O10 U1 O1 72.99(14) . . ?
O7 U1 O1 66.82(14) . . ?
O5 U1 O1 117.14(13) . . ?
O3 U1 O1 102.45(14) . . ?
O4 U1 O1 146.63(13) . . ?
O10 U1 O6 143.43(14) . . ?
O7 U1 O6 68.45(14) . . ?
O5 U1 O6 60.51(13) . . ?
O3 U1 O6 115.87(14) . . ?
O4 U1 O6 76.99(13) . . ?
O1 U1 O6 134.35(14) . . ?
O10 U1 O2 68.05(13) . . ?
O7 U1 O2 77.83(14) . . ?
O5 U1 O2 154.58(14) . . ?
O3 U1 O2 135.46(13) . . ?
O4 U1 O2 109.34(14) . . ?
O1 U1 O2 59.51(13) . . ?
O6 U1 O2 102.46(13) . . ?
O10 U1 N2 88.76(14) . . ?
O7 U1 N2 96.52(14) . . ?
O5 U1 N2 115.44(15) . . ?
O3 U1 N2 123.74(14) . . ?
O4 U1 N2 62.71(15) . . ?
O1 U1 N2 118.87(15) . . ?
O6 U1 N2 58.15(14) . . ?
O2 U1 N2 59.52(15) . . ?
O10 U1 N1 96.92(15) . . ?
O7 U1 N1 77.85(14) . . ?
O5 U1 N1 61.44(14) . . ?
O3 U1 N1 60.96(14) . . ?
O4 U1 N1 121.00(15) . . ?
O1 U1 N1 61.22(14) . . ?
O6 U1 N1 116.96(14) . . ?
O2 U1 N1 120.69(14) . . ?
N2 U1 N1 173.91(14) . . ?
O9 S1 O8 117.0(3) . . ?
O9 S1 O7 114.1(3) . . ?
O8 S1 O7 113.7(3) . . ?
O9 S1 C19 102.3(3) . . ?
O8 S1 C19 102.1(3) . . ?
O7 S1 C19 105.4(3) . . ?
O11 S2 O12 116.9(3) . . ?
O11 S2 O10 114.4(3) . . ?
O12 S2 O10 113.3(3) . . ?
O11 S2 C20 103.9(3) . . ?
O12 S2 C20 104.7(3) . . ?
O10 S2 C20 101.3(3) . . ?
C2 O1 C3 111.3(5) . . ?
C2 O1 U1 124.9(4) . . ?
C3 O1 U1 121.7(4) . . ?
C5 O2 C4 111.9(5) . . ?
C5 O2 U1 126.3(4) . . ?
C4 O2 U1 120.7(4) . . ?
C8 O3 C9 112.4(5) . . ?
C8 O3 U1 125.5(4) . . ?
C9 O3 U1 118.5(3) . . ?
C10 O4 C11 108.9(5) . . ?
C10 O4 U1 118.5(4) . . ?
C11 O4 U1 119.8(4) . . ?
C15 O5 C14 115.2(5) . . ?
C15 O5 U1 117.5(4) . . ?
C14 O5 U1 114.8(4) . . ?
C17 O6 C16 112.4(5) . . ?
C17 O6 U1 124.7(4) . . ?
C16 O6 U1 121.3(4) . . ?
S1 O7 U1 154.6(3) . . ?
S2 O10 U1 169.7(3) . . ?
C1 N1 C7 109.4(5) . . ?
C1 N1 C13 108.4(5) . . ?
C7 N1 C13 109.1(5) . . ?
C1 N1 U1 110.0(4) . . ?
C7 N1 U1 106.3(4) . . ?
C13 N1 U1 113.5(4) . . ?
C6 N2 C12 109.1(5) . . ?
C6 N2 C18 109.0(5) . . ?
C12 N2 C18 109.9(5) . . ?
C6 N2 U1 111.3(4) . . ?
C12 N2 U1 111.5(4) . . ?
C18 N2 U1 106.0(3) . . ?
N1 C1 C2 112.4(5) . . ?
O1 C2 C1 107.8(5) . . ?
O1 C3 C4 106.6(5) . . ?
O2 C4 C3 107.8(5) . . ?
O2 C5 C6 108.2(5) . . ?
N2 C6 C5 112.0(5) . . ?
N1 C7 C8 111.7(6) . . ?
O3 C8 C7 108.4(5) . . ?
O3 C9 C10 107.0(5) . . ?
O4 C10 C9 108.4(5) . . ?
O4 C11 C12 107.3(5) . . ?
N2 C12 C11 111.4(5) . . ?
N1 C13 C14 111.5(5) . . ?
O5 C14 C13 106.2(5) . . ?
O5 C15 C16 110.6(6) . . ?
O6 C16 C15 105.7(5) . . ?
O6 C17 C18 107.4(5) . . ?
N2 C18 C17 112.3(5) . . ?
F2 C19 F1 110.1(5) . . ?
F2 C19 F3 109.1(5) . . ?
F1 C19 F3 102.3(6) . . ?
F2 C19 S1 115.5(6) . . ?
F1 C19 S1 110.2(4) . . ?
F3 C19 S1 108.9(4) . . ?
F6 C20 F4 107.7(5) . . ?
F6 C20 F5 108.0(6) . . ?
F4 C20 F5 108.1(5) . . ?
F6 C20 S2 111.0(4) . . ?
F4 C20 S2 111.3(5) . . ?
F5 C20 S2 110.7(4) . . ?
O19 U2 O22 137.71(13) . . ?
O19 U2 O16 78.66(16) . . ?
O22 U2 O16 140.85(15) . . ?
O19 U2 O13 139.70(15) . . ?
O22 U2 O13 75.62(16) . . ?
O16 U2 O13 80.76(17) . . ?
O19 U2 O14 141.36(14) . . ?
O22 U2 O14 67.99(13) . . ?
O16 U2 O14 73.27(15) . . ?
O13 U2 O14 60.38(13) . . ?
O19 U2 O15 66.39(14) . . ?
O22 U2 O15 136.45(12) . . ?
O16 U2 O15 61.07(13) . . ?
O13 U2 O15 73.35(14) . . ?
O14 U2 O15 118.74(13) . . ?
O19 U2 O18 67.72(14) . . ?
O22 U2 O18 77.97(13) . . ?
O16 U2 O18 116.08(14) . . ?
O13 U2 O18 152.27(15) . . ?
O14 U2 O18 101.67(13) . . ?
O15 U2 O18 133.49(13) . . ?
O19 U2 O17 74.95(13) . . ?
O22 U2 O17 66.53(13) . . ?
O16 U2 O17 152.60(15) . . ?
O13 U2 O17 115.50(14) . . ?
O14 U2 O17 133.49(13) . . ?
O15 U2 O17 100.89(12) . . ?
O18 U2 O17 59.68(12) . . ?
O19 U2 N4 85.15(15) . . ?
O22 U2 N4 99.01(14) . . ?
O16 U2 N4 64.28(15) . . ?
O13 U2 N4 115.96(14) . . ?
O14 U2 N4 58.97(14) . . ?
O15 U2 N4 121.81(14) . . ?
O18 U2 N4 60.28(14) . . ?
O17 U2 N4 119.92(13) . . ?
O19 U2 N3 95.85(14) . . ?
O22 U2 N3 79.98(13) . . ?
O16 U2 N3 116.30(14) . . ?
O13 U2 N3 63.47(13) . . ?
O14 U2 N3 120.16(13) . . ?
O15 U2 N3 59.07(12) . . ?
O18 U2 N3 119.73(13) . . ?
O17 U2 N3 60.06(12) . . ?
N4 U2 N3 178.91(15) . . ?
O21 S3 O20 117.7(3) . . ?
O21 S3 O19 115.3(3) . . ?
O20 S3 O19 112.6(3) . . ?
O21 S3 C39 103.4(3) . . ?
O20 S3 C39 103.5(4) . . ?
O19 S3 C39 101.6(3) . . ?
O24 S4 O23 117.1(4) . . ?
O24 S4 O22 114.7(3) . . ?
O23 S4 O22 113.0(3) . . ?
O24 S4 C40 104.1(3) . . ?
O23 S4 C40 104.1(3) . . ?
O22 S4 C40 101.3(3) . . ?
C22 O13 C23 125.9(6) . . ?
C22 O13 C23B 94.6(6) . . ?
C22 O13 U2 116.6(4) . . ?
C23 O13 U2 114.9(5) . . ?
C23B O13 U2 121.6(6) . . ?
C24 O14 C25 114.2(5) . . ?
C24 O14 U2 120.6(4) . . ?
C25 O14 U2 125.0(4) . . ?
C28 O15 C29 113.4(5) . . ?
C28 O15 U2 126.0(3) . . ?
C29 O15 U2 120.4(4) . . ?
C31 O16 C30B 92.6(10) . . ?
C31 O16 C30 120.0(6) . . ?
C31 O16 U2 116.8(4) . . ?
C30B O16 U2 120.7(9) . . ?
C30 O16 U2 118.5(4) . . ?
C34 O17 C35 113.7(4) . . ?
C34 O17 U2 125.7(3) . . ?
C35 O17 U2 120.3(3) . . ?
C36 O18 C37 112.6(4) . . ?
C36 O18 U2 121.3(3) . . ?
C37 O18 U2 125.6(3) . . ?
S3 O19 U2 160.0(3) . . ?
S4 O22 U2 146.5(2) . . ?
C33 N3 C27 109.9(5) . . ?
C33 N3 C21 108.5(5) . . ?
C27 N3 C21 111.5(5) . . ?
C33 N3 U2 110.3(3) . . ?
C27 N3 U2 105.7(3) . . ?
C21 N3 U2 110.9(3) . . ?
C38 N4 C26 109.8(5) . . ?
C38 N4 C32 108.0(5) . . ?
C26 N4 C32 109.9(5) . . ?
C38 N4 U2 111.1(4) . . ?
C26 N4 U2 106.9(3) . . ?
C32 N4 U2 111.2(4) . . ?
C22 C21 N3 112.3(5) . . ?
O13 C22 C21 107.0(5) . . ?
C24 C23 O13 108.2(8) . . ?
C24 C23B O13 106.9(9) . . ?
C23 C24 O14 113.1(7) . . ?
C23B C24 O14 114.3(7) . . ?
O14 C25 C26 107.2(5) . . ?
N4 C26 C25 112.5(6) . . ?
N3 C27 C28 112.5(5) . . ?
O15 C28 C27 107.0(5) . . ?
C30B C29 O15 115.8(10) . . ?
C30 C29 O15 110.6(7) . . ?
C29 C30 O16 109.4(7) . . ?
C29 C30B O16 111.0(14) . . ?
O16 C31 C32 107.6(5) . . ?
C31 C32 N4 111.9(5) . . ?
N3 C33 C34 111.9(5) . . ?
O17 C34 C33 108.4(5) . . ?
O17 C35 C36 107.1(5) . . ?
O18 C36 C35 108.2(5) . . ?
O18 C37 C38 108.5(5) . . ?
N4 C38 C37 111.3(5) . . ?
F9 C39 F8 107.8(6) . . ?
F9 C39 F7 108.8(6) . . ?
F8 C39 F7 109.1(6) . . ?
F9 C39 S3 111.7(5) . . ?
F8 C39 S3 109.4(5) . . ?
F7 C39 S3 110.0(5) . . ?
F12 C40 F11 107.3(6) . . ?
F12 C40 F10 107.1(6) . . ?
F11 C40 F10 108.5(5) . . ?
F12 C40 S4 112.3(4) . . ?
F11 C40 S4 111.9(5) . . ?
F10 C40 S4 109.6(5) . . ?
O31 U3 O34 143.88(15) . . ?
O31 U3 O25 76.29(15) . . ?
O34 U3 O25 135.55(13) . . ?
O31 U3 O27 133.80(14) . . ?
O34 U3 O27 67.90(13) . . ?
O25 U3 O27 68.27(13) . . ?
O31 U3 O28 141.62(14) . . ?
O34 U3 O28 71.19(13) . . ?
O25 U3 O28 81.32(13) . . ?
O27 U3 O28 60.50(13) . . ?
O31 U3 O29 70.47(15) . . ?
O34 U3 O29 77.09(14) . . ?
O25 U3 O29 119.37(14) . . ?
O27 U3 O29 102.07(13) . . ?
O28 U3 O29 147.71(13) . . ?
O31 U3 O30 81.69(15) . . ?
O34 U3 O30 68.05(13) . . ?
O25 U3 O30 156.39(14) . . ?
O27 U3 O30 134.99(13) . . ?
O28 U3 O30 112.12(13) . . ?
O29 U3 O30 59.10(13) . . ?
O31 U3 O26 67.92(14) . . ?
O34 U3 O26 137.19(13) . . ?
O25 U3 O26 59.46(13) . . ?
O27 U3 O26 113.97(13) . . ?
O28 U3 O26 73.90(13) . . ?
O29 U3 O26 137.09(13) . . ?
O30 U3 O26 104.29(13) . . ?
O31 U3 N6 97.88(15) . . ?
O34 U3 N6 84.70(14) . . ?
O25 U3 N6 113.51(14) . . ?
O27 U3 N6 122.72(14) . . ?
O28 U3 N6 63.34(14) . . ?
O29 U3 N6 120.03(14) . . ?
O30 U3 N6 61.04(14) . . ?
O26 U3 N6 57.52(14) . . ?
O31 U3 N5 76.73(15) . . ?
O34 U3 N5 101.16(14) . . ?
O25 U3 N5 63.00(15) . . ?
O27 U3 N5 61.34(14) . . ?
O28 U3 N5 119.46(14) . . ?
O29 U3 N5 60.90(15) . . ?
O30 U3 N5 119.95(14) . . ?
O26 U3 N5 117.38(14) . . ?
N6 U3 N5 174.03(15) . . ?
O31 S5 O32 113.0(3) . . ?
O31 S5 O33 112.2(4) . . ?
O32 S5 O33 116.1(5) . . ?
O31 S5 C59 105.3(4) . . ?
O32 S5 C59 103.7(4) . . ?
O33 S5 C59 105.0(4) . . ?
O36 S6 O35 115.8(3) . . ?
O36 S6 O34 113.7(3) . . ?
O35 S6 O34 114.1(3) . . ?
O36 S6 C60 106.0(3) . . ?
O35 S6 C60 103.3(4) . . ?
O34 S6 C60 101.8(3) . . ?
C42 O25 C43 114.5(5) . . ?
C42 O25 U3 123.4(4) . . ?
C43 O25 U3 117.9(3) . . ?
C45 O26 C44 113.2(5) . . ?
C45 O26 U3 123.2(4) . . ?
C44 O26 U3 122.3(3) . . ?
C49 O27 C48 111.5(5) . . ?
C49 O27 U3 122.2(4) . . ?
C48 O27 U3 124.4(3) . . ?
C50 O28 C51 109.5(4) . . ?
C50 O28 U3 120.2(3) . . ?
C51 O28 U3 118.1(3) . . ?
C54 O29 C55 113.7(5) . . ?
C54 O29 U3 125.0(4) . . ?
C55 O29 U3 120.5(4) . . ?
C57 O30 C56 111.9(5) . . ?
C57 O30 U3 124.7(4) . . ?
C56 O30 U3 122.9(4) . . ?
S5 O31 U3 148.6(3) . . ?
S6 O34 U3 151.5(3) . . ?
C47 N5 C53 108.2(5) . . ?
C47 N5 C41 111.9(5) . . ?
C53 N5 C41 107.1(5) . . ?
C47 N5 U3 105.3(3) . . ?
C53 N5 U3 110.8(4) . . ?
C41 N5 U3 113.6(4) . . ?
C58 N6 C46 110.6(5) . . ?
C58 N6 C52 108.3(5) . . ?
C46 N6 C52 110.6(5) . . ?
C58 N6 U3 109.5(3) . . ?
C46 N6 U3 105.5(3) . . ?
C52 N6 U3 112.3(3) . . ?
N5 C41 C42 115.2(5) . . ?
O25 C42 C41 107.3(6) . . ?
O25 C43 C44 106.3(5) . . ?
O26 C44 C43 106.0(5) . . ?
O26 C45 C46 107.5(5) . . ?
N6 C46 C45 110.5(5) . . ?
N5 C47 C48 112.8(5) . . ?
O27 C48 C47 107.5(5) . . ?
O27 C49 C50 107.7(5) . . ?
O28 C50 C49 109.5(5) . . ?
O28 C51 C52 109.1(5) . . ?
C51 C52 N6 112.1(5) . . ?
C54 C53 N5 113.1(6) . . ?
O29 C54 C53 108.7(5) . . ?
O29 C55 C56 107.4(5) . . ?
O30 C56 C55 106.2(5) . . ?
O30 C57 C58 107.8(5) . . ?
N6 C58 C57 111.6(5) . . ?
F14 C59 F13 110.0(9) . . ?
F14 C59 F15 106.3(6) . . ?
F13 C59 F15 107.5(7) . . ?
F14 C59 S5 112.6(6) . . ?
F13 C59 S5 111.9(5) . . ?
F15 C59 S5 108.2(6) . . ?
F18 C60 F16 107.8(6) . . ?
F18 C60 F17 107.8(6) . . ?
F16 C60 F17 108.0(7) . . ?
F18 C60 S6 110.8(6) . . ?
F16 C60 S6 111.6(5) . . ?
F17 C60 S6 110.7(5) . . ?
O37 S7 O38 113.8(4) . . ?
O37 S7 O39 113.4(4) . . ?
O38 S7 O39 118.7(4) . . ?
O37 S7 C61 103.8(4) . . ?
O38 S7 C61 104.1(4) . . ?
O39 S7 C61 100.4(4) . . ?
F19 C61 F20 108.0(7) . . ?
F19 C61 F21 102.9(7) . . ?
F20 C61 F21 101.7(7) . . ?
F19 C61 S7 116.4(6) . . ?
F20 C61 S7 115.6(6) . . ?
F21 C61 S7 110.6(6) . . ?
O41 S8 O42 115.2(3) . . ?
O41 S8 O40 115.9(3) . . ?
O42 S8 O40 114.6(3) . . ?
O41 S8 C62 103.1(3) . . ?
O42 S8 C62 102.5(3) . . ?
O40 S8 C62 102.8(3) . . ?
F23 C62 F22 106.4(5) . . ?
F23 C62 F24 106.2(5) . . ?
F22 C62 F24 107.1(5) . . ?
F23 C62 S8 112.4(4) . . ?
F22 C62 S8 112.8(4) . . ?
F24 C62 S8 111.5(5) . . ?
O43 S9 O45 112.5(4) . . ?
O43 S9 O44 116.3(3) . . ?
O45 S9 O44 115.4(3) . . ?
O43 S9 C63 104.9(4) . . ?
O45 S9 C63 102.1(3) . . ?
O44 S9 C63 103.4(3) . . ?
F27 C63 F26 109.4(2) . . ?
F25B C63 F26B 108.9(2) . . ?
F27 C63 F25 109.0(2) . . ?
F26 C63 F25 108.9(2) . . ?
F25B C63 F27B 108.4(2) . . ?
F26B C63 F27B 108.5(2) . . ?
F27 C63 S9 118.7(6) . . ?
F26 C63 S9 112.9(7) . . ?
F25B C63 S9 121.2(6) . . ?
F26B C63 S9 106.9(7) . . ?
F25 C63 S9 96.9(6) . . ?
F27B C63 S9 102.2(6) . . ?

_refine_diff_density_max         4.569
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_ms0608
_database_code_depnum_ccdc_archive 'CCDC 2109159'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Laboratory 
United States of America
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_LANL_internal_coll_name         ms0608
_LANL_internal_coll_client       CAPG
_LANL_internal_coll_type         custom
_LANL_internal_coll_frame_time   3s
_LANL_internal_coll_frame_width  0.5
_LANL_internal_coll_frame_method '\w scans'
_LANL_internal_coll_user         CAPG
_LANL_internal_coll_date         04/22/21
_LANL_internal_process_user      CAPG
_LANL_internal_process_date      04/22/21
_LANL_internal_solution_user     CAPG
_LANL_internal_solution_date     04/27/21
_LANL_internal_refinement_user   CAPG
_LANL_internal_refinement_date   04/27/21
_LANL_internal_validation_user   ?
_LANL_internal_validation_date   ?
_LANL_internal_archive_date      ?
_LANL_internal_LA-UR             ?

_refine_special_details          
;
Similarity (SIMU) and enhanced rigid bond (RIGU) restraints were applied 
globally. 

All C-F and F...F distances were refined to be approximately the same (SADI). 
OTf O40-42, C62, F22-F24; and CF3 group C42, F16-F18 both presented with 
positional disorder. These were modelled over two positions and refined 
competetively (though the two are separate, FVAR2 and FVAR3), converging at 
values of 0.602(8) and 0.60(1) respectively.
;

# start Validation Reply Form
_vrf_CHEMW01_ms0608              
;
PROBLEM: The difference between the given and expected weight for
RESPONSE: Weapons grade Pu, 239Pu, was used for the synthesis of this complex,
the reported formula mass is correct.
;
_vrf_PLAT043_ms0608              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       2.94 Check 
RESPONSE: 
Weapons grade Pu, 239Pu, was used for the synthesis of this complex,
the reported formula mass is correct.
;
_vrf_PLAT973_ms0608              
;
PROBLEM: Check Calcd Positive Resid. Density on       Pu3       2.87 eA-3  
RESPONSE: 
The crystals repeatedly grew as extremely thin plates. Inspection of the raw 
reflection data suggests there might be a small degree of non-merohedral 
twinning, though neither the EwaldExplorer in CrysAlisPro, nor the TwinRotMat
tool in PLATON were able to generate satisfactory reflection files where this
twinning was accounted for.

It is also possible that the extreme anisotropy of the crystals results in an
unsatisfactory absorption correction here.
;

_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cgoodwin@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 F6 N2 O12 Pu S2, C F3 O3 S'
_chemical_formula_sum            'C21 H36 F9 N2 O15 Pu S3'
_chemical_formula_weight         1062.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H36F9N2O15PuS3
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   18.231(3)
_cell_length_b                   19.555(3)
_cell_length_c                   19.607(3)
_cell_angle_alpha                64.334(16)
_cell_angle_beta                 64.496(16)
_cell_angle_gamma                62.224(17)
_cell_volume                     5340.4(19)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.1100
_cell_measurement_theta_min      1.9370
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3114
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From THF layered with Et2O at -35C.'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43582
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.26 122.26   0.50    3.00    --   28.00  73.75 -25.74  240
  2  ω      2.26 122.26   0.50    3.00    --   28.00  73.75  64.26  240
  3  ω    -53.74  65.76   0.50    3.00    --  -28.00  73.75 154.26  239
  4  ω    -53.74  65.76   0.50    3.00    --  -28.00  73.75-115.74  239
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206720000
_diffrn_orient_matrix_UB_12      0.0279070000
_diffrn_orient_matrix_UB_13      -0.0114295000
_diffrn_orient_matrix_UB_21      0.0026073000
_diffrn_orient_matrix_UB_22      -0.0130148000
_diffrn_orient_matrix_UB_23      0.0389968000
_diffrn_orient_matrix_UB_31      0.0408968000
_diffrn_orient_matrix_UB_32      -0.0297986000
_diffrn_orient_matrix_UB_33      -0.0101910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13617
_reflns_number_total             20091
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.317
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         20091
_refine_ls_number_restraints     3824
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1960
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 F1-F2 \\sim F2-F3 \\sim F1-F3 \\sim F4-F5 \\sim F5-F6 \\sim F4-F6 \\sim F7-F8
\\sim F8-F9 \\sim F7-F9 \\sim F10-
 F11 \\sim F11-F12 \\sim F10-F12 \\sim F13-F14 \\sim F14-F15 \\sim F13-F15
\\sim F16A-F17A \\sim F17A-F18A
 \\sim F16A-F18A \\sim F16B-F17B \\sim F17B-F18B \\sim F16B-F18B \\sim F19-F20
\\sim F20-F21 \\sim F19-F21
 \\sim F22A-F23A \\sim F23A-F24A \\sim F22A-F24A \\sim F22B-F23B \\sim
F23B-F24B \\sim F22B-F24B \\sim F25-
 F26 \\sim F26-F27 \\sim F25-F27
 with sigma of 0.005
 F1-C19 \\sim F2-C19 \\sim F3-C19 \\sim F4-C20 \\sim F5-C20 \\sim F6-C20 \\sim
F7-C21 \\sim F8-C21 \\sim F9-
 C21 \\sim F10-C40 \\sim F11-C40 \\sim F12-C40 \\sim F13-C41 \\sim F14-C41
\\sim F15-C41 \\sim F16A-C42A ~
 F17A-C42A \\sim F18A-C42A \\sim F16B-C42B \\sim F17B-C42B \\sim F18B-C42B
\\sim F19-C61 \\sim F20-C61
 \\sim F21-C61 \\sim F22A-C62A \\sim F23A-C62A \\sim F24A-C62A \\sim F22B-C62B
\\sim F23B-C62B \\sim F24B-
 C62B \\sim F25-C63 \\sim F26-C63 \\sim F27-C63
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
5. Others
 Sof(S8B)=Sof(O42B)=Sof(C62B)=Sof(F24B)=Sof(F23B)=Sof(F22B)=Sof(O41B)=1-FVAR(1)
 Sof(S8A)=Sof(F23A)=Sof(F24A)=Sof(O42A)=Sof(F22A)=Sof(C62A)=Sof(O41A)=FVAR(1)
 Sof(F18B)=Sof(F17B)=Sof(F16B)=Sof(C42B)=1-FVAR(2)
 Sof(C42A)=Sof(F16A)=Sof(F18A)=Sof(F17A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C36(H36A,H36B), C37(H37A,H37B), C44(H44A,H44B), C33(H33A,
 H33B), C23(H23A,H23B), C45(H45A,H45B), C46(H46A,H46B), C35(H35A,H35B),
 C57(H57A,H57B), C2(H2A,H2B), C43(H43A,H43B), C16(H16A,H16B), C27(H27A,H27B),
 C34(H34A,H34B), C10(H10A,H10B), C3(H3A,H3B), C58(H58A,H58B), C29(H29A,H29B),
 C50(H50A,H50B), C51(H51A,H51B), C56(H56A,H56B), C49(H49A,H49B), C5(H5A,H5B),
 C18(H18A,H18B), C39(H39A,H39B), C17(H17A,H17B), C32(H32A,H32B), C31(H31A,H31B),
  C15(H15A,H15B), C7(H7A,H7B), C9(H9A,H9B), C47(H47A,H47B), C12(H12A,H12B),
 C55(H55A,H55B), C30(H30A,H30B), C13(H13A,H13B), C1(H1A,H1B), C22(H22A,H22B),
 C8(H8A,H8B), C11(H11A,H11B), C48(H48A,H48B), C38(H38A,H38B), C54(H54A,H54B),
 C28(H28A,H28B), C4(H4A,H4B), C6(H6A,H6B), C25(H25A,H25B), C14(H14A,H14B),
 C52(H52A,H52B), C24(H24A,H24B), C59(H59A,H59B), C60(H60A,H60B), C53(H53A,H53B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pu2 Pu 0.04266(2) 0.75214(2) 0.79141(2) 0.03824(12) Uani 1 1 d . . . . .
Pu1 Pu 0.22486(3) 0.59092(2) 0.26073(2) 0.04125(12) Uani 1 1 d . . . . .
Pu3 Pu 0.55895(2) 0.88692(2) 0.29279(2) 0.04150(12) Uani 1 1 d . . . . .
S9 S 0.7779(2) 0.8318(2) 0.5180(2) 0.0686(9) Uani 1 1 d . U . . .
S6 S 0.5942(2) 0.2482(2) 0.2581(2) 0.0650(8) Uani 1 1 d . U . . .
S1 S 0.1833(3) 0.5277(2) 0.4863(2) 0.0689(9) Uani 1 1 d . U . . .
S5 S -0.1030(2) 0.9705(2) 0.7254(2) 0.0698(9) Uani 1 1 d . U . . .
S2 S 0.0822(3) 0.7249(3) 0.1198(2) 0.0779(10) Uani 1 1 d . U . . .
S4 S 0.0372(3) 0.5417(2) 0.8398(3) 0.0873(11) Uani 1 1 d . U . . .
S7 S 0.4288(3) 0.7423(3) 0.4118(3) 0.0845(11) Uani 1 1 d . U . . .
S3 S 0.6209(4) 0.6258(3) 0.0427(3) 0.1149(16) Uani 1 1 d . U . . .
S8A S 0.6609(9) 0.9667(8) 0.0752(7) 0.106(3) Uani 0.602(8) 1 d . U P A 1
F25 F 0.8603(6) 0.9034(5) 0.3789(4) 0.116(3) Uani 1 1 d D U . . .
F14 F -0.0298(4) 1.0335(5) 0.5759(5) 0.106(3) Uani 1 1 d D U . . .
F26 F 0.9284(5) 0.8516(5) 0.4658(5) 0.102(3) Uani 1 1 d D U . . .
F15 F -0.1167(5) 0.9771(4) 0.5954(5) 0.098(2) Uani 1 1 d D U . . .
F10 F 0.1867(5) 0.4819(5) 0.7535(6) 0.121(3) Uani 1 1 d D U . . .
O17 O 0.2032(6) 0.6488(5) 0.7746(5) 0.064(2) Uani 1 1 d . U . . .
F1 F 0.3366(5) 0.5209(5) 0.4691(4) 0.112(3) Uani 1 1 d D U . . .
O31 O 0.5806(7) 0.8316(6) 0.4337(5) 0.074(2) Uani 1 1 d . U . . .
O1 O 0.2483(7) 0.5338(6) 0.1515(5) 0.080(2) Uani 1 1 d . U . . .
F2 F 0.2449(6) 0.5321(5) 0.5820(3) 0.106(3) Uani 1 1 d D U . . .
F12 F 0.0793(6) 0.5389(5) 0.7047(6) 0.132(3) Uani 1 1 d D U . . .
O32 O 0.4255(6) 0.9212(5) 0.4096(5) 0.072(2) Uani 1 1 d . U . . .
F11 F 0.0970(6) 0.4212(4) 0.7903(6) 0.118(3) Uani 1 1 d D U . . .
O21 O 0.0132(6) 0.7625(5) 0.6655(5) 0.0647(19) Uani 1 1 d . U . . .
O18 O -0.0089(6) 0.8514(6) 0.8737(5) 0.069(2) Uani 1 1 d . U . . .
O45 O 0.7733(7) 0.8226(6) 0.5971(6) 0.083(3) Uani 1 1 d . U . . .
F27 F 0.8196(6) 0.9625(5) 0.4661(5) 0.124(3) Uani 1 1 d D U . . .
O7 O 0.2075(6) 0.5547(6) 0.4011(5) 0.065(2) Uani 1 1 d . U . . .
O35 O 0.6288(6) 0.7745(6) 0.2226(6) 0.077(2) Uani 1 1 d . U . . .
F5 F 0.1018(5) 0.8665(7) 0.0665(6) 0.138(4) Uani 1 1 d D U . . .
O20 O -0.1050(5) 0.7473(5) 0.8045(5) 0.0623(19) Uani 1 1 d . U . . .
O43 O 0.8226(7) 0.7566(6) 0.4995(7) 0.094(3) Uani 1 1 d . U . . .
F3 F 0.2360(6) 0.6350(4) 0.4787(5) 0.111(3) Uani 1 1 d D U . . .
O16 O 0.0967(6) 0.6666(6) 0.9147(5) 0.077(2) Uani 1 1 d . U . . .
O22 O 0.0535(6) 0.6158(5) 0.8101(6) 0.072(2) Uani 1 1 d . U . . .
O4 O 0.3674(6) 0.5635(6) 0.2865(6) 0.082(2) Uani 1 1 d . U . . .
O6 O 0.1189(7) 0.7213(6) 0.3059(6) 0.083(2) Uani 1 1 d . U . . .
O3 O 0.3288(7) 0.4398(6) 0.3036(6) 0.086(2) Uani 1 1 d . U . . .
O37 O 0.4999(6) 0.7732(5) 0.3712(5) 0.070(2) Uani 1 1 d . U . . .
O44 O 0.7005(7) 0.8832(7) 0.4974(6) 0.092(3) Uani 1 1 d . U . . .
O5 O 0.0635(6) 0.6012(6) 0.3453(5) 0.076(2) Uani 1 1 d . U . . .
F4 F 0.0057(6) 0.8465(6) 0.1785(4) 0.131(3) Uani 1 1 d D U . . .
O11 O 0.0060(7) 0.7018(7) 0.1621(7) 0.103(3) Uani 1 1 d . U . . .
O34 O 0.5380(6) 1.0177(5) 0.3105(6) 0.075(2) Uani 1 1 d . U . . .
O25 O -0.0327(5) 0.8939(4) 0.7214(5) 0.0580(19) Uani 1 1 d . U . . .
F19 F 0.4253(6) 0.5976(6) 0.4956(6) 0.145(4) Uani 1 1 d D U . . .
O10 O 0.1417(6) 0.6934(6) 0.1663(5) 0.069(2) Uani 1 1 d . U . . .
O33 O 0.6931(6) 0.9220(5) 0.2742(6) 0.072(2) Uani 1 1 d . U . . .
F6 F -0.0207(6) 0.8714(7) 0.0716(5) 0.133(4) Uani 1 1 d D U . . .
O26 O -0.1871(7) 0.9606(6) 0.7654(6) 0.098(3) Uani 1 1 d . U . . .
O19 O 0.1384(6) 0.8288(6) 0.7659(5) 0.070(2) Uani 1 1 d . U . . .
F13 F -0.1674(5) 1.0928(4) 0.6155(6) 0.119(3) Uani 1 1 d D U . . .
O2 O 0.3459(6) 0.6088(6) 0.1308(5) 0.079(2) Uani 1 1 d . U . . .
O29 O 0.5137(7) 0.2365(6) 0.3046(6) 0.083(2) Uani 1 1 d . U . . .
O9 O 0.1001(7) 0.5729(7) 0.5237(6) 0.097(3) Uani 1 1 d . U . . .
F8 F 0.6276(7) 0.7659(8) -0.0297(8) 0.175(4) Uani 1 1 d D U . . .
O36 O 0.4855(7) 0.8901(6) 0.2003(6) 0.082(2) Uani 1 1 d . U . . .
O24 O -0.0482(7) 0.5452(6) 0.8540(7) 0.091(3) Uani 1 1 d . U . . .
F21 F 0.5235(7) 0.6259(7) 0.5003(6) 0.157(4) Uani 1 1 d D U . . .
O8 O 0.2057(8) 0.4424(6) 0.5190(6) 0.097(3) Uani 1 1 d . U . . .
O12 O 0.1204(7) 0.7214(7) 0.0411(6) 0.095(3) Uani 1 1 d . U . . .
O27 O -0.0826(7) 1.0232(6) 0.7418(7) 0.092(3) Uani 1 1 d . U . . .
O39 O 0.3851(8) 0.7506(7) 0.3636(8) 0.108(3) Uani 1 1 d . U . . .
F20 F 0.5361(7) 0.6079(7) 0.3945(6) 0.165(4) Uani 1 1 d D U . . .
F7 F 0.5131(5) 0.7552(8) -0.0247(8) 0.189(5) Uani 1 1 d D U . . .
O13 O 0.5713(10) 0.5829(9) 0.0412(8) 0.138(4) Uani 1 1 d . U . . .
O38 O 0.3742(8) 0.7639(8) 0.4850(7) 0.126(4) Uani 1 1 d . U . . .
F9 F 0.6357(7) 0.7061(8) -0.1037(7) 0.179(5) Uani 1 1 d D U . . .
N1 N 0.1684(9) 0.4641(8) 0.2989(7) 0.079(2) Uani 1 1 d . U . . .
N3 N -0.0835(7) 0.7397(7) 0.9364(6) 0.070(2) Uani 1 1 d . U . . .
N4 N 0.1675(6) 0.7701(6) 0.6479(5) 0.0471(18) Uani 1 1 d . U . . .
O23 O 0.0799(8) 0.4796(6) 0.9058(7) 0.101(3) Uani 1 1 d . U . . .
O30 O 0.6029(6) 0.3151(6) 0.2622(6) 0.082(2) Uani 1 1 d . U . . .
N6 N 0.4143(8) 1.0182(7) 0.2604(8) 0.079(3) Uani 1 1 d . U . . .
O40 O 0.6133(6) 0.9642(6) 0.1572(5) 0.074(2) Uani 1 1 d . U . . .
O15 O 0.5797(10) 0.6487(9) 0.1106(8) 0.136(4) Uani 1 1 d . U . . .
O14 O 0.7088(9) 0.5861(9) 0.0137(8) 0.143(5) Uani 1 1 d . U . . .
F23A F 0.7465(10) 1.0641(10) -0.0385(6) 0.134(5) Uani 0.602(8) 1 d D U P A 1
N5 N 0.7136(7) 0.7701(7) 0.3112(7) 0.074(2) Uani 1 1 d . U . . .
N2 N 0.2851(9) 0.7202(8) 0.2089(8) 0.083(2) Uani 1 1 d . U . . .
O28 O 0.6655(7) 0.1758(6) 0.2625(7) 0.095(3) Uani 1 1 d . U . . .
F24A F 0.6402(8) 1.1178(9) 0.0495(8) 0.120(5) Uani 0.602(8) 1 d D U P A 1
C26 C 0.2647(8) 0.6334(6) 0.7030(7) 0.064(3) Uani 1 1 d . U . . .
H26A H 0.283037 0.576062 0.706091 0.077 Uiso 1 1 calc R U . . .
H26B H 0.316358 0.645703 0.691588 0.077 Uiso 1 1 calc R U . . .
C36 C -0.1340(9) 0.7726(9) 0.7377(8) 0.075(3) Uani 1 1 d . U . . .
H36A H -0.157096 0.832294 0.718617 0.090 Uiso 1 1 calc R U . . .
H36B H -0.180659 0.751886 0.752281 0.090 Uiso 1 1 calc R U . . .
O42A O 0.7322(15) 0.9054(14) 0.0600(12) 0.111(5) Uani 0.602(8) 1 d . U P A 1
C37 C -0.0599(9) 0.7404(9) 0.6752(8) 0.068(3) Uani 1 1 d . U . . .
H37A H -0.075190 0.764273 0.625073 0.082 Uiso 1 1 calc R U . . .
H37B H -0.043152 0.681026 0.690386 0.082 Uiso 1 1 calc R U . . .
C44 C 0.6463(10) 0.7582(9) 0.4520(9) 0.080(3) Uani 1 1 d . U . . .
H44A H 0.627783 0.713321 0.463114 0.096 Uiso 1 1 calc R U . . .
H44B H 0.656914 0.752002 0.500198 0.096 Uiso 1 1 calc R U . . .
F22A F 0.7594(10) 1.0323(10) 0.0764(8) 0.129(5) Uani 0.602(8) 1 d D U P A 1
C33 C 0.2218(8) 0.8124(6) 0.6403(7) 0.063(3) Uani 1 1 d . U . . .
H33A H 0.243775 0.840228 0.583855 0.076 Uiso 1 1 calc R U . . .
H33B H 0.272179 0.772291 0.659933 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0408(9) 0.6315(9) 0.9861(8) 0.076(3) Uani 1 1 d . U . . .
H23A H 0.066036 0.608169 1.030444 0.091 Uiso 1 1 calc R U . . .
H23B H 0.033095 0.588038 0.979638 0.091 Uiso 1 1 calc R U . . .
C45 C 0.5044(11) 0.8379(10) 0.5020(8) 0.088(3) Uani 1 1 d . U . . .
H45A H 0.487716 0.789792 0.520941 0.105 Uiso 1 1 calc R U . . .
H45B H 0.518518 0.838491 0.545053 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4332(11) 0.9087(9) 0.4839(9) 0.087(3) Uani 1 1 d . U . . .
H46A H 0.441606 0.956054 0.482178 0.105 Uiso 1 1 calc R U . . .
H46B H 0.379256 0.903539 0.525900 0.105 Uiso 1 1 calc R U . . .
C35 C -0.1694(8) 0.7261(9) 0.8759(7) 0.071(3) Uani 1 1 d . U . . .
H35A H -0.185906 0.685440 0.874084 0.085 Uiso 1 1 calc R U . . .
H35B H -0.221673 0.774377 0.882709 0.085 Uiso 1 1 calc R U . . .
C57 C 0.6037(10) 0.7868(10) 0.1553(10) 0.085(3) Uani 1 1 d . U . . .
H57A H 0.628756 0.824464 0.107356 0.102 Uiso 1 1 calc R U . . .
H57B H 0.624195 0.734815 0.144611 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2527(5) 0.5549(4) 0.5048(4) 0.091(3) Uani 1 1 d D U . . .
C2 C 0.1933(11) 0.4986(9) 0.1547(8) 0.087(3) Uani 1 1 d . U . . .
H2A H 0.228256 0.444838 0.145762 0.104 Uiso 1 1 calc R U . . .
H2B H 0.164186 0.533152 0.112544 0.104 Uiso 1 1 calc R U . . .
C43 C 0.7262(10) 0.7539(9) 0.3872(9) 0.081(3) Uani 1 1 d . U . . .
H43A H 0.769782 0.699458 0.400150 0.097 Uiso 1 1 calc R U . . .
H43B H 0.749053 0.793721 0.381517 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0380(11) 0.7237(10) 0.3650(10) 0.097(4) Uani 1 1 d . U . . .
H16A H -0.002416 0.780144 0.359202 0.117 Uiso 1 1 calc R U . . .
H16B H 0.046180 0.700661 0.418238 0.117 Uiso 1 1 calc R U . . .
C27 C 0.2176(8) 0.6898(7) 0.6384(7) 0.057(2) Uani 1 1 d . U . . .
H27A H 0.260935 0.693780 0.585747 0.068 Uiso 1 1 calc R U . . .
H27B H 0.178697 0.666069 0.640746 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1309(8) 0.6915(9) 0.9441(7) 0.070(3) Uani 1 1 d . U . . .
H34A H -0.177985 0.689924 0.994401 0.083 Uiso 1 1 calc R U . . .
H34B H -0.090964 0.635347 0.945885 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4335(10) 0.4886(9) 0.2856(10) 0.090(3) Uani 1 1 d . U . . .
H10A H 0.476553 0.481112 0.308539 0.108 Uiso 1 1 calc R U . . .
H10B H 0.463197 0.485406 0.230745 0.108 Uiso 1 1 calc R U . . .
C3 C 0.3124(11) 0.5416(10) 0.0782(8) 0.088(3) Uani 1 1 d . U . . .
H3A H 0.335854 0.492377 0.061773 0.106 Uiso 1 1 calc R U . . .
H3B H 0.287016 0.588348 0.037461 0.106 Uiso 1 1 calc R U . . .
C58 C 0.5096(10) 0.8206(10) 0.1776(10) 0.086(3) Uani 1 1 d . U . . .
H58A H 0.488365 0.835967 0.132456 0.103 Uiso 1 1 calc R U . . .
H58B H 0.484635 0.780602 0.222139 0.103 Uiso 1 1 calc R U . . .
C29 C -0.0902(9) 0.8736(7) 0.9284(8) 0.080(3) Uani 1 1 d . U . . .
H29A H -0.122392 0.932016 0.909923 0.096 Uiso 1 1 calc R U . . .
H29B H -0.083835 0.861433 0.980490 0.096 Uiso 1 1 calc R U . . .
C50 C 0.7812(9) 0.8764(9) 0.2433(10) 0.086(3) Uani 1 1 d . U . . .
H50A H 0.815877 0.864145 0.277136 0.103 Uiso 1 1 calc R U . . .
H50B H 0.805676 0.907721 0.189363 0.103 Uiso 1 1 calc R U . . .
C51 C 0.6831(9) 0.9949(8) 0.2826(9) 0.076(3) Uani 1 1 d . U . . .
H51A H 0.687039 1.037119 0.230954 0.091 Uiso 1 1 calc R U . . .
H51B H 0.728623 0.985758 0.303488 0.091 Uiso 1 1 calc R U . . .
C56 C 0.7037(10) 0.7017(9) 0.2386(10) 0.092(4) Uani 1 1 d . U . . .
H56A H 0.694360 0.653810 0.242910 0.110 Uiso 1 1 calc R U . . .
H56B H 0.756435 0.706848 0.194636 0.110 Uiso 1 1 calc R U . . .
C49 C 0.7835(9) 0.7997(9) 0.2414(10) 0.086(3) Uani 1 1 d . U . . .
H49A H 0.841013 0.757800 0.243397 0.103 Uiso 1 1 calc R U . . .
H49B H 0.774305 0.809030 0.191434 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3401(12) 0.6900(10) 0.0826(9) 0.099(4) Uani 1 1 d . U . . .
H5A H 0.286230 0.717680 0.066535 0.119 Uiso 1 1 calc R U . . .
H5B H 0.389838 0.689523 0.034260 0.119 Uiso 1 1 calc R U . . .
C18 C 0.2117(11) 0.7975(9) 0.2113(10) 0.092(3) Uani 1 1 d . U . . .
H18A H 0.188154 0.815835 0.166885 0.110 Uiso 1 1 calc R U . . .
H18B H 0.233204 0.839008 0.204051 0.110 Uiso 1 1 calc R U . . .
C39 C 0.1238(9) 0.8198(9) 0.5826(7) 0.070(3) Uani 1 1 d . U . . .
H39A H 0.168468 0.822105 0.530819 0.084 Uiso 1 1 calc R U . . .
H39B H 0.091123 0.875657 0.586433 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1394(11) 0.7906(9) 0.2884(10) 0.094(3) Uani 1 1 d . U . . .
H17A H 0.158008 0.784957 0.331644 0.112 Uiso 1 1 calc R U . . .
H17B H 0.087591 0.839896 0.283428 0.112 Uiso 1 1 calc R U . . .
C32 C 0.1702(9) 0.8743(9) 0.6870(8) 0.073(3) Uani 1 1 d . U . . .
H32A H 0.207797 0.899334 0.684782 0.087 Uiso 1 1 calc R U . . .
H32B H 0.121787 0.917413 0.665786 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1317(10) 0.8522(11) 0.8298(10) 0.092(3) Uani 1 1 d . U . . .
H31A H 0.156731 0.803759 0.869695 0.110 Uiso 1 1 calc R U . . .
H31B H 0.164587 0.889020 0.809007 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0026(10) 0.6756(10) 0.3546(10) 0.091(4) Uani 1 1 d . U . . .
H15A H -0.046971 0.666768 0.401231 0.109 Uiso 1 1 calc R U . . .
H15B H -0.019170 0.706660 0.307657 0.109 Uiso 1 1 calc R U . . .
C7 C 0.2380(11) 0.3880(9) 0.3012(9) 0.090(3) Uani 1 1 d . U . . .
H7A H 0.213538 0.343965 0.327781 0.108 Uiso 1 1 calc R U . . .
H7B H 0.271791 0.385716 0.246455 0.108 Uiso 1 1 calc R U . . .
C9 C 0.3923(11) 0.4245(9) 0.3340(11) 0.090(3) Uani 1 1 d . U . . .
H9A H 0.436472 0.370517 0.332111 0.108 Uiso 1 1 calc R U . . .
H9B H 0.366661 0.425062 0.389794 0.108 Uiso 1 1 calc R U . . .
C47 C 0.3402(9) 0.9695(9) 0.4070(9) 0.089(4) Uani 1 1 d . U . . .
H47A H 0.321277 1.017701 0.423690 0.107 Uiso 1 1 calc R U . . .
H47B H 0.300728 0.938680 0.443142 0.107 Uiso 1 1 calc R U . . .
C12 C 0.3286(11) 0.7035(10) 0.2663(10) 0.090(3) Uani 1 1 d . U . . .
H12A H 0.285981 0.701971 0.319170 0.108 Uiso 1 1 calc R U . . .
H12B H 0.350141 0.747804 0.250276 0.108 Uiso 1 1 calc R U . . .
C55 C 0.7147(10) 0.6915(9) 0.3108(9) 0.080(3) Uani 1 1 d . U . . .
H55A H 0.770451 0.648178 0.317029 0.096 Uiso 1 1 calc R U . . .
H55B H 0.667663 0.675040 0.355902 0.096 Uiso 1 1 calc R U . . .
C30 C 0.0436(9) 0.8916(10) 0.8653(9) 0.079(3) Uani 1 1 d . U . . .
H30A H 0.024524 0.948222 0.832300 0.095 Uiso 1 1 calc R U . . .
H30B H 0.036861 0.892288 0.917880 0.095 Uiso 1 1 calc R U . . .
C13 C 0.1010(10) 0.4585(10) 0.3734(10) 0.087(3) Uani 1 1 d . U . . .
H13A H 0.126633 0.438099 0.416868 0.104 Uiso 1 1 calc R U . . .
H13B H 0.076314 0.419126 0.381258 0.104 Uiso 1 1 calc R U . . .
C1 C 0.1262(11) 0.4899(10) 0.2343(9) 0.086(3) Uani 1 1 d . U . . .
H1A H 0.102684 0.448839 0.244241 0.103 Uiso 1 1 calc R U . . .
H1B H 0.077843 0.541978 0.235212 0.103 Uiso 1 1 calc R U . . .
C22 C -0.0427(9) 0.6964(7) 1.0021(8) 0.080(3) Uani 1 1 d . U . . .
H22A H -0.034228 0.736112 1.013880 0.096 Uiso 1 1 calc R U . . .
H22B H -0.083184 0.672930 1.049837 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2940(12) 0.3750(10) 0.3411(10) 0.093(3) Uani 1 1 d . U . . .
H8A H 0.341752 0.322627 0.339592 0.111 Uiso 1 1 calc R U . . .
H8B H 0.261833 0.372973 0.397105 0.111 Uiso 1 1 calc R U . . .
C63 C 0.8490(5) 0.8898(5) 0.4555(5) 0.097(3) Uani 1 1 d D U . . .
C11 C 0.4028(10) 0.6248(9) 0.2710(10) 0.092(3) Uani 1 1 d . U . . .
H11A H 0.449825 0.627699 0.220687 0.111 Uiso 1 1 calc R U . . .
H11B H 0.426038 0.611302 0.314210 0.111 Uiso 1 1 calc R U . . .
C48 C 0.3381(9) 0.9952(9) 0.3226(7) 0.086(4) Uani 1 1 d . U . . .
H48A H 0.335447 0.950323 0.313755 0.103 Uiso 1 1 calc R U . . .
H48B H 0.284420 1.041855 0.316017 0.103 Uiso 1 1 calc R U . . .
C38 C 0.0623(9) 0.7847(9) 0.5872(7) 0.069(3) Uani 1 1 d . U . . .
H38A H 0.023633 0.825367 0.553923 0.083 Uiso 1 1 calc R U . . .
H38B H 0.095745 0.736905 0.567231 0.083 Uiso 1 1 calc R U . . .
C54 C 0.4156(11) 1.0936(9) 0.2585(10) 0.093(3) Uani 1 1 d . U . . .
H54A H 0.442431 1.120748 0.203321 0.112 Uiso 1 1 calc R U . . .
H54B H 0.355061 1.129601 0.274387 0.112 Uiso 1 1 calc R U . . .
C28 C -0.1369(9) 0.8233(9) 0.9336(9) 0.082(3) Uani 1 1 d . U . . .
H28A H -0.187107 0.824386 0.981605 0.098 Uiso 1 1 calc R U . . .
H28B H -0.159542 0.848788 0.887393 0.098 Uiso 1 1 calc R U . . .
C4 C 0.3784(11) 0.5527(10) 0.0854(9) 0.092(3) Uani 1 1 d . U . . .
H4A H 0.414393 0.573542 0.032039 0.111 Uiso 1 1 calc R U . . .
H4B H 0.415783 0.499875 0.111533 0.111 Uiso 1 1 calc R U . . .
C6 C 0.3403(11) 0.7332(9) 0.1275(8) 0.098(4) Uani 1 1 d . U . . .
H6A H 0.400391 0.716526 0.127903 0.117 Uiso 1 1 calc R U . . .
H6B H 0.321394 0.791781 0.099725 0.117 Uiso 1 1 calc R U . . .
C25 C 0.2372(9) 0.6005(9) 0.8405(8) 0.086(3) Uani 1 1 d . U . . .
H25A H 0.242626 0.543970 0.852649 0.104 Uiso 1 1 calc R U . . .
H25B H 0.296068 0.601454 0.825539 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0298(10) 0.5379(10) 0.3772(9) 0.088(3) Uani 1 1 d . U . . .
H14A H -0.008759 0.549511 0.347382 0.106 Uiso 1 1 calc R U . . .
H14B H -0.004896 0.534919 0.432902 0.106 Uiso 1 1 calc R U . . .
C41 C -0.1041(5) 1.0205(4) 0.6242(5) 0.089(3) Uani 1 1 d D U . . .
C52 C 0.5989(10) 1.0192(9) 0.3370(9) 0.079(3) Uani 1 1 d . U . . .
H52A H 0.598396 0.981666 0.390851 0.094 Uiso 1 1 calc R U . . .
H52B H 0.583811 1.074287 0.338436 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0414(6) 0.8311(6) 0.1084(5) 0.115(3) Uani 1 1 d D U . . .
C21 C 0.5977(6) 0.7153(7) -0.0308(6) 0.157(4) Uani 1 1 d D U . . .
C24 C 0.1871(10) 0.6254(11) 0.9091(9) 0.113(4) Uani 1 1 d . U . . .
H24A H 0.209964 0.661565 0.910684 0.136 Uiso 1 1 calc R U . . .
H24B H 0.193678 0.577286 0.955776 0.136 Uiso 1 1 calc R U . . .
C40 C 0.1022(6) 0.4939(5) 0.7719(6) 0.115(3) Uani 1 1 d D U . . .
C59 C 0.4160(11) 0.9566(10) 0.1724(8) 0.097(4) Uani 1 1 d . U . . .
H59A H 0.361492 0.944539 0.200952 0.117 Uiso 1 1 calc R U . . .
H59B H 0.428020 0.966083 0.115322 0.117 Uiso 1 1 calc R U . . .
C61 C 0.4786(6) 0.6406(6) 0.4532(6) 0.131(4) Uani 1 1 d D U . . .
C60 C 0.4074(11) 1.0270(10) 0.1855(10) 0.091(3) Uani 1 1 d . U . . .
H60A H 0.350483 1.068117 0.179948 0.109 Uiso 1 1 calc R U . . .
H60B H 0.452234 1.048915 0.142615 0.109 Uiso 1 1 calc R U . . .
C53 C 0.4608(10) 1.0842(9) 0.3080(10) 0.096(3) Uani 1 1 d . U . . .
H53A H 0.474373 1.133959 0.289713 0.116 Uiso 1 1 calc R U . . .
H53B H 0.421503 1.079706 0.362414 0.116 Uiso 1 1 calc R U . . .
F18B F 0.6802(9) 0.2764(10) 0.1114(10) 0.113(4) Uani 0.600(14) 1 d D U P B 2
C62A C 0.7040(9) 1.0483(8) 0.0389(7) 0.116(4) Uani 0.602(8) 1 d D U P A 1
F17B F 0.5431(10) 0.3407(8) 0.1315(10) 0.116(4) Uani 0.600(14) 1 d D U P B 2
C42A C 0.5714(12) 0.2905(11) 0.1616(10) 0.103(3) Uani 0.400(14) 1 d D U P B 1
F16A F 0.5647(15) 0.2414(12) 0.1352(16) 0.106(4) Uani 0.400(14) 1 d D U P B 1
F18A F 0.6341(14) 0.3190(15) 0.1054(14) 0.114(4) Uani 0.400(14) 1 d D U P B 1
F17A F 0.4972(13) 0.3540(12) 0.1637(15) 0.116(5) Uani 0.400(14) 1 d D U P B 1
F16B F 0.5935(10) 0.2120(8) 0.1517(10) 0.100(3) Uani 0.600(14) 1 d D U P B 2
C42B C 0.6024(9) 0.2721(8) 0.1601(7) 0.100(3) Uani 0.600(14) 1 d D U P B 2
S8B S 0.6764(13) 0.9851(11) 0.0834(11) 0.094(3) Uani 0.398(8) 1 d . U P A 2
O42B O 0.757(2) 0.911(2) 0.0831(18) 0.103(6) Uani 0.398(8) 1 d . U P A 2
O41A O 0.5960(15) 0.9980(14) 0.0306(12) 0.119(4) Uani 0.602(8) 1 d . U P A 1
C62B C 0.6408(12) 1.0156(11) 0.0070(9) 0.113(4) Uani 0.398(8) 1 d D U P A 2
F24B F 0.6934(12) 1.0406(13) -0.0644(13) 0.129(6) Uani 0.398(8) 1 d D U P A 2
F23B F 0.5614(12) 1.0713(12) 0.0086(13) 0.127(6) Uani 0.398(8) 1 d D U P A 2
F22B F 0.6370(15) 0.9477(10) 0.0090(13) 0.115(4) Uani 0.398(8) 1 d D U P A 2
O41B O 0.692(2) 1.070(2) 0.0762(18) 0.114(4) Uani 0.398(8) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pu2 O17 2.644(9) . ?
Pu2 O21 2.652(8) . ?
Pu2 O18 2.638(8) . ?
Pu2 O20 2.634(8) . ?
Pu2 O16 2.574(9) . ?
Pu2 O22 2.452(8) . ?
Pu2 O25 2.497(7) . ?
Pu2 O19 2.566(8) . ?
Pu2 N3 2.778(10) . ?
Pu2 N4 2.756(8) . ?
Pu1 O1 2.617(8) . ?
Pu1 O7 2.439(8) . ?
Pu1 O4 2.625(9) . ?
Pu1 O6 2.628(8) . ?
Pu1 O3 2.652(10) . ?
Pu1 O5 2.643(9) . ?
Pu1 O10 2.472(9) . ?
Pu1 O2 2.567(8) . ?
Pu1 N1 2.807(11) . ?
Pu1 N2 2.834(11) . ?
Pu3 O31 2.630(9) . ?
Pu3 O32 2.575(8) . ?
Pu3 O35 2.617(9) . ?
Pu3 O37 2.512(8) . ?
Pu3 O34 2.560(8) . ?
Pu3 O33 2.677(9) . ?
Pu3 O36 2.647(9) . ?
Pu3 N6 2.769(12) . ?
Pu3 O40 2.445(8) . ?
Pu3 N5 2.731(11) . ?
S9 O45 1.451(10) . ?
S9 O43 1.431(10) . ?
S9 O44 1.408(10) . ?
S9 C63 1.808(11) . ?
S6 O29 1.420(10) . ?
S6 O30 1.430(9) . ?
S6 O28 1.406(10) . ?
S6 C42A 1.853(18) . ?
S6 C42B 1.723(13) . ?
S1 O7 1.443(8) . ?
S1 O9 1.405(10) . ?
S1 O8 1.423(11) . ?
S1 C19 1.789(10) . ?
S5 O25 1.455(8) . ?
S5 O26 1.453(11) . ?
S5 O27 1.431(11) . ?
S5 C41 1.797(10) . ?
S2 O11 1.446(11) . ?
S2 O10 1.459(9) . ?
S2 O12 1.412(10) . ?
S2 C20 1.793(11) . ?
S4 O22 1.432(8) . ?
S4 O24 1.430(10) . ?
S4 O23 1.544(12) . ?
S4 C40 1.654(11) . ?
S7 O37 1.451(9) . ?
S7 O39 1.396(12) . ?
S7 O38 1.462(12) . ?
S7 C61 1.729(11) . ?
S3 O13 1.508(15) . ?
S3 O15 1.371(13) . ?
S3 O14 1.389(14) . ?
S3 C21 1.723(12) . ?
S8A O40 1.453(14) . ?
S8A O42A 1.32(2) . ?
S8A C62A 1.838(19) . ?
S8A O41A 1.51(3) . ?
F25 C63 1.345(5) . ?
F14 C41 1.344(5) . ?
F26 C63 1.344(5) . ?
F15 C41 1.343(5) . ?
F10 C40 1.347(5) . ?
O17 C26 1.419(14) . ?
O17 C25 1.427(14) . ?
F1 C19 1.343(5) . ?
O31 C44 1.394(17) . ?
O31 C45 1.456(17) . ?
O1 C2 1.429(17) . ?
O1 C3 1.409(16) . ?
F2 C19 1.341(5) . ?
F12 C40 1.347(5) . ?
O32 C46 1.428(17) . ?
O32 C47 1.403(17) . ?
F11 C40 1.345(5) . ?
O21 C37 1.497(15) . ?
O21 C38 1.397(14) . ?
O18 C29 1.404(14) . ?
O18 C30 1.419(15) . ?
F27 C63 1.342(5) . ?
O35 C57 1.467(17) . ?
O35 C56 1.470(17) . ?
F5 C20 1.345(5) . ?
O20 C36 1.426(16) . ?
O20 C35 1.430(13) . ?
F3 C19 1.343(5) . ?
O16 C23 1.435(16) . ?
O16 C24 1.436(17) . ?
O4 C10 1.398(17) . ?
O4 C11 1.477(17) . ?
O6 C16 1.426(17) . ?
O6 C17 1.432(17) . ?
O3 C9 1.378(18) . ?
O3 C8 1.447(18) . ?
O5 C15 1.390(17) . ?
O5 C14 1.417(16) . ?
F4 C20 1.345(5) . ?
O34 C52 1.430(16) . ?
O34 C53 1.404(17) . ?
F19 C61 1.343(5) . ?
O33 C50 1.427(16) . ?
O33 C51 1.423(14) . ?
F6 C20 1.343(5) . ?
O19 C32 1.428(15) . ?
O19 C31 1.452(16) . ?
F13 C41 1.341(5) . ?
O2 C5 1.435(18) . ?
O2 C4 1.459(16) . ?
F8 C21 1.346(5) . ?
O36 C58 1.426(16) . ?
O36 C59 1.429(17) . ?
F21 C61 1.344(5) . ?
F20 C61 1.344(5) . ?
F7 C21 1.343(5) . ?
F9 C21 1.346(5) . ?
N1 C7 1.435(18) . ?
N1 C13 1.448(18) . ?
N1 C1 1.542(19) . ?
N3 C34 1.479(16) . ?
N3 C22 1.490(17) . ?
N3 C28 1.453(18) . ?
N4 C33 1.490(14) . ?
N4 C27 1.451(14) . ?
N4 C39 1.515(15) . ?
N6 C48 1.506(17) . ?
N6 C54 1.469(18) . ?
N6 C60 1.457(19) . ?
O40 S8B 1.44(2) . ?
F23A C62A 1.343(5) . ?
N5 C43 1.481(17) . ?
N5 C49 1.526(18) . ?
N5 C55 1.530(17) . ?
N2 C18 1.484(19) . ?
N2 C12 1.486(19) . ?
N2 C6 1.459(19) . ?
F24A C62A 1.344(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.550(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.473(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.459(19) . ?
F22A C62A 1.343(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.531(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.469(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.42(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.523(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.45(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.51(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.48(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.39(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.522(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.50(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.438(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.43(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.46(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.52(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.519(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.416(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.41(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.520(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.50(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.50(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.43(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.405(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.44(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
F18B C42B 1.343(5) . ?
F17B C42B 1.343(5) . ?
C42A F16A 1.343(5) . ?
C42A F18A 1.343(5) . ?
C42A F17A 1.344(5) . ?
F16B C42B 1.343(5) . ?
S8B O42B 1.51(4) . ?
S8B C62B 1.65(3) . ?
S8B O41B 1.75(4) . ?
C62B F24B 1.343(5) . ?
C62B F23B 1.344(5) . ?
C62B F22B 1.343(5) . ?

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
O17 Pu2 O21 100.6(3) . . ?
O17 Pu2 N3 122.0(3) . . ?
O17 Pu2 N4 58.9(3) . . ?
O21 Pu2 N3 120.1(3) . . ?
O21 Pu2 N4 61.1(3) . . ?
O18 Pu2 O17 117.3(3) . . ?
O18 Pu2 O21 135.2(3) . . ?
O18 Pu2 N3 59.0(3) . . ?
O18 Pu2 N4 118.7(3) . . ?
O20 Pu2 O17 134.3(3) . . ?
O20 Pu2 O21 60.0(3) . . ?
O20 Pu2 O18 102.1(3) . . ?
O20 Pu2 N3 60.1(3) . . ?
O20 Pu2 N4 121.1(3) . . ?
O16 Pu2 O17 61.2(3) . . ?
O16 Pu2 O21 150.3(3) . . ?
O16 Pu2 O18 73.6(3) . . ?
O16 Pu2 O20 114.4(3) . . ?
O16 Pu2 N3 63.5(3) . . ?
O16 Pu2 N4 116.6(3) . . ?
O22 Pu2 O17 67.1(3) . . ?
O22 Pu2 O21 74.6(3) . . ?
O22 Pu2 O18 140.5(3) . . ?
O22 Pu2 O20 67.8(3) . . ?
O22 Pu2 O16 76.6(3) . . ?
O22 Pu2 O25 137.5(3) . . ?
O22 Pu2 O19 140.0(3) . . ?
O22 Pu2 N3 84.7(3) . . ?
O22 Pu2 N4 97.5(3) . . ?
O25 Pu2 O17 136.9(3) . . ?
O25 Pu2 O21 67.3(3) . . ?
O25 Pu2 O18 68.7(3) . . ?
O25 Pu2 O20 77.1(3) . . ?
O25 Pu2 O16 142.2(3) . . ?
O25 Pu2 O19 76.3(3) . . ?
O25 Pu2 N3 98.2(3) . . ?
O25 Pu2 N4 80.3(3) . . ?
O19 Pu2 O17 72.9(3) . . ?
O19 Pu2 O21 116.2(3) . . ?
O19 Pu2 O18 59.6(3) . . ?
O19 Pu2 O20 152.0(3) . . ?
O19 Pu2 O16 82.4(3) . . ?
O19 Pu2 N3 115.5(3) . . ?
O19 Pu2 N4 62.4(3) . . ?
N4 Pu2 N3 177.7(3) . . ?
O1 Pu1 O4 114.8(3) . . ?
O1 Pu1 O6 135.5(3) . . ?
O1 Pu1 O3 77.7(3) . . ?
O1 Pu1 O5 102.0(3) . . ?
O1 Pu1 N1 58.9(3) . . ?
O1 Pu1 N2 116.4(3) . . ?
O7 Pu1 O1 142.9(3) . . ?
O7 Pu1 O4 68.1(3) . . ?
O7 Pu1 O6 73.1(3) . . ?
O7 Pu1 O3 72.3(3) . . ?
O7 Pu1 O5 69.0(3) . . ?
O7 Pu1 O10 137.1(3) . . ?
O7 Pu1 O2 137.0(3) . . ?
O7 Pu1 N1 87.2(3) . . ?
O7 Pu1 N2 97.5(3) . . ?
O4 Pu1 O6 102.1(3) . . ?
O4 Pu1 O3 60.8(3) . . ?
O4 Pu1 O5 136.9(3) . . ?
O4 Pu1 N1 121.2(4) . . ?
O4 Pu1 N2 60.5(4) . . ?
O6 Pu1 O3 145.2(3) . . ?
O6 Pu1 O5 60.7(3) . . ?
O6 Pu1 N1 121.0(4) . . ?
O6 Pu1 N2 61.4(4) . . ?
O3 Pu1 N1 61.0(4) . . ?
O3 Pu1 N2 119.8(4) . . ?
O5 Pu1 O3 109.2(3) . . ?
O5 Pu1 N1 60.3(3) . . ?
O5 Pu1 N2 122.0(4) . . ?
O10 Pu1 O1 68.6(3) . . ?
O10 Pu1 O4 136.1(3) . . ?
O10 Pu1 O6 67.5(3) . . ?
O10 Pu1 O3 146.3(3) . . ?
O10 Pu1 O5 77.2(3) . . ?
O10 Pu1 O2 78.2(3) . . ?
O10 Pu1 N1 98.6(4) . . ?
O10 Pu1 N2 78.5(4) . . ?
O2 Pu1 O1 60.2(3) . . ?
O2 Pu1 O4 68.9(3) . . ?
O2 Pu1 O6 116.8(3) . . ?
O2 Pu1 O3 86.8(3) . . ?
O2 Pu1 O5 153.8(3) . . ?
O2 Pu1 N1 115.2(3) . . ?
O2 Pu1 N2 60.7(3) . . ?
N1 Pu1 N2 175.3(4) . . ?
O31 Pu3 O33 73.9(3) . . ?
O31 Pu3 O36 148.0(3) . . ?
O31 Pu3 N6 120.1(4) . . ?
O31 Pu3 N5 63.1(3) . . ?
O32 Pu3 O31 61.6(3) . . ?
O32 Pu3 O35 134.4(3) . . ?
O32 Pu3 O33 115.5(3) . . ?
O32 Pu3 O36 100.4(3) . . ?
O32 Pu3 N6 61.7(3) . . ?
O32 Pu3 N5 123.2(3) . . ?
O35 Pu3 O31 112.9(3) . . ?
O35 Pu3 O33 104.1(3) . . ?
O35 Pu3 O36 59.1(3) . . ?
O35 Pu3 N6 119.9(4) . . ?
O35 Pu3 N5 61.4(3) . . ?
O37 Pu3 O31 72.7(3) . . ?
O37 Pu3 O32 68.2(3) . . ?
O37 Pu3 O35 67.4(3) . . ?
O37 Pu3 O34 136.6(3) . . ?
O37 Pu3 O33 138.1(3) . . ?
O37 Pu3 O36 75.9(3) . . ?
O37 Pu3 N6 102.7(3) . . ?
O37 Pu3 N5 84.5(3) . . ?
O34 Pu3 O31 79.7(3) . . ?
O34 Pu3 O32 69.4(3) . . ?
O34 Pu3 O35 155.9(3) . . ?
O34 Pu3 O33 58.2(3) . . ?
O34 Pu3 O36 120.8(3) . . ?
O34 Pu3 N6 63.7(4) . . ?
O34 Pu3 N5 111.9(3) . . ?
O33 Pu3 N6 115.8(3) . . ?
O33 Pu3 N5 57.8(3) . . ?
O36 Pu3 O33 137.0(3) . . ?
O36 Pu3 N6 61.0(3) . . ?
O36 Pu3 N5 120.5(3) . . ?
O40 Pu3 O31 141.4(3) . . ?
O40 Pu3 O32 134.4(3) . . ?
O40 Pu3 O35 80.4(3) . . ?
O40 Pu3 O37 142.1(3) . . ?
O40 Pu3 O34 77.6(3) . . ?
O40 Pu3 O33 67.7(3) . . ?
O40 Pu3 O36 70.4(3) . . ?
O40 Pu3 N6 75.8(4) . . ?
O40 Pu3 N5 97.7(4) . . ?
N5 Pu3 N6 172.6(4) . . ?
O45 S9 C63 103.2(5) . . ?
O43 S9 O45 112.0(7) . . ?
O43 S9 C63 104.7(6) . . ?
O44 S9 O45 114.0(6) . . ?
O44 S9 O43 118.2(7) . . ?
O44 S9 C63 102.4(6) . . ?
O29 S6 O30 114.8(6) . . ?
O29 S6 C42A 96.1(8) . . ?
O29 S6 C42B 108.3(7) . . ?
O30 S6 C42A 101.2(8) . . ?
O30 S6 C42B 103.9(7) . . ?
O28 S6 O29 113.2(7) . . ?
O28 S6 O30 116.6(7) . . ?
O28 S6 C42A 112.1(8) . . ?
O28 S6 C42B 97.6(7) . . ?
O7 S1 C19 100.9(5) . . ?
O9 S1 O7 115.1(6) . . ?
O9 S1 O8 115.2(7) . . ?
O9 S1 C19 103.0(6) . . ?
O8 S1 O7 113.9(6) . . ?
O8 S1 C19 106.5(6) . . ?
O25 S5 C41 102.8(4) . . ?
O26 S5 O25 112.2(6) . . ?
O26 S5 C41 103.5(5) . . ?
O27 S5 O25 113.0(6) . . ?
O27 S5 O26 120.3(7) . . ?
O27 S5 C41 102.3(5) . . ?
O11 S2 O10 114.1(6) . . ?
O11 S2 C20 103.8(6) . . ?
O10 S2 C20 102.0(5) . . ?
O12 S2 O11 115.1(8) . . ?
O12 S2 O10 116.1(7) . . ?
O12 S2 C20 103.1(6) . . ?
O22 S4 O23 112.2(6) . . ?
O22 S4 C40 105.2(6) . . ?
O24 S4 O22 118.7(7) . . ?
O24 S4 O23 114.4(7) . . ?
O24 S4 C40 106.9(6) . . ?
O23 S4 C40 96.4(6) . . ?
O37 S7 O38 113.1(7) . . ?
O37 S7 C61 103.3(5) . . ?
O39 S7 O37 115.3(7) . . ?
O39 S7 O38 115.7(9) . . ?
O39 S7 C61 109.0(6) . . ?
O38 S7 C61 98.0(7) . . ?
O13 S3 C21 102.2(8) . . ?
O15 S3 O13 107.7(9) . . ?
O15 S3 O14 127.4(11) . . ?
O15 S3 C21 103.8(8) . . ?
O14 S3 O13 108.5(9) . . ?
O14 S3 C21 104.4(8) . . ?
O40 S8A C62A 103.6(9) . . ?
O40 S8A O41A 107.9(12) . . ?
O42A S8A O40 118.4(14) . . ?
O42A S8A C62A 101.7(14) . . ?
O42A S8A O41A 118.2(16) . . ?
O41A S8A C62A 104.8(12) . . ?
C26 O17 Pu2 126.5(7) . . ?
C26 O17 C25 112.0(10) . . ?
C25 O17 Pu2 121.5(7) . . ?
C44 O31 Pu3 118.5(8) . . ?
C44 O31 C45 110.2(11) . . ?
C45 O31 Pu3 118.6(9) . . ?
C2 O1 Pu1 124.9(8) . . ?
C3 O1 Pu1 123.7(9) . . ?
C3 O1 C2 111.2(11) . . ?
C46 O32 Pu3 121.9(9) . . ?
C47 O32 Pu3 127.2(9) . . ?
C47 O32 C46 109.3(11) . . ?
C37 O21 Pu2 120.1(7) . . ?
C38 O21 Pu2 126.0(8) . . ?
C38 O21 C37 113.9(10) . . ?
C29 O18 Pu2 126.0(8) . . ?
C29 O18 C30 111.2(9) . . ?
C30 O18 Pu2 122.7(7) . . ?
S1 O7 Pu1 168.0(6) . . ?
C57 O35 Pu3 121.0(8) . . ?
C57 O35 C56 115.1(10) . . ?
C56 O35 Pu3 123.2(9) . . ?
C36 O20 Pu2 122.4(8) . . ?
C36 O20 C35 110.3(10) . . ?
C35 O20 Pu2 127.1(7) . . ?
C23 O16 Pu2 119.3(8) . . ?
C23 O16 C24 114.0(12) . . ?
C24 O16 Pu2 121.9(8) . . ?
S4 O22 Pu2 163.0(7) . . ?
C10 O4 Pu1 118.7(9) . . ?
C10 O4 C11 110.3(11) . . ?
C11 O4 Pu1 126.4(8) . . ?
C16 O6 Pu1 121.7(9) . . ?
C16 O6 C17 111.0(11) . . ?
C17 O6 Pu1 126.2(9) . . ?
C9 O3 Pu1 118.7(8) . . ?
C9 O3 C8 111.5(12) . . ?
C8 O3 Pu1 119.4(9) . . ?
S7 O37 Pu3 151.9(6) . . ?
C15 O5 Pu1 119.3(9) . . ?
C15 O5 C14 115.0(11) . . ?
C14 O5 Pu1 125.4(8) . . ?
C52 O34 Pu3 119.6(8) . . ?
C53 O34 Pu3 121.5(8) . . ?
C53 O34 C52 118.0(11) . . ?
S5 O25 Pu2 148.7(5) . . ?
S2 O10 Pu1 155.8(6) . . ?
C50 O33 Pu3 123.4(8) . . ?
C51 O33 Pu3 122.8(8) . . ?
C51 O33 C50 113.2(10) . . ?
C32 O19 Pu2 118.7(8) . . ?
C32 O19 C31 117.6(10) . . ?
C31 O19 Pu2 119.2(8) . . ?
C5 O2 Pu1 116.9(8) . . ?
C5 O2 C4 113.5(11) . . ?
C4 O2 Pu1 117.7(8) . . ?
C58 O36 Pu3 121.3(9) . . ?
C58 O36 C59 113.1(11) . . ?
C59 O36 Pu3 125.4(8) . . ?
C7 N1 Pu1 112.3(10) . . ?
C7 N1 C13 110.1(13) . . ?
C7 N1 C1 112.1(11) . . ?
C13 N1 Pu1 111.0(9) . . ?
C13 N1 C1 106.7(13) . . ?
C1 N1 Pu1 104.4(8) . . ?
C34 N3 Pu2 109.5(8) . . ?
C34 N3 C22 107.1(11) . . ?
C22 N3 Pu2 110.3(8) . . ?
C28 N3 Pu2 103.3(8) . . ?
C28 N3 C34 113.4(11) . . ?
C28 N3 C22 113.2(11) . . ?
C33 N4 Pu2 113.3(6) . . ?
C33 N4 C39 107.2(9) . . ?
C27 N4 Pu2 106.5(6) . . ?
C27 N4 C33 112.9(9) . . ?
C27 N4 C39 107.7(9) . . ?
C39 N4 Pu2 109.0(7) . . ?
C48 N6 Pu3 105.3(8) . . ?
C54 N6 Pu3 112.4(9) . . ?
C54 N6 C48 113.4(12) . . ?
C60 N6 Pu3 109.8(9) . . ?
C60 N6 C48 105.6(12) . . ?
C60 N6 C54 110.0(13) . . ?
S8A O40 Pu3 149.2(8) . . ?
S8B O40 Pu3 157.3(11) . . ?
C43 N5 Pu3 112.8(8) . . ?
C43 N5 C49 111.1(11) . . ?
C43 N5 C55 107.1(12) . . ?
C49 N5 Pu3 106.2(8) . . ?
C49 N5 C55 111.8(11) . . ?
C55 N5 Pu3 107.9(8) . . ?
C18 N2 Pu1 110.8(9) . . ?
C18 N2 C12 106.9(12) . . ?
C12 N2 Pu1 107.0(9) . . ?
C6 N2 Pu1 113.2(9) . . ?
C6 N2 C18 105.7(13) . . ?
C6 N2 C12 113.1(13) . . ?
O17 C26 H26A 110.7 . . ?
O17 C26 H26B 110.7 . . ?
O17 C26 C27 105.3(9) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
O20 C36 H36A 110.1 . . ?
O20 C36 H36B 110.1 . . ?
O20 C36 C37 108.2(11) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O21 C37 H37A 110.3 . . ?
O21 C37 H37B 110.3 . . ?
C36 C37 O21 107.2(11) . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
O31 C44 H44A 109.4 . . ?
O31 C44 H44B 109.4 . . ?
O31 C44 C43 111.2(12) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
N4 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
N4 C33 C32 111.4(9) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
O16 C23 H23A 110.3 . . ?
O16 C23 H23B 110.3 . . ?
O16 C23 C22 107.2(12) . . ?
H23A C23 H23B 108.5 . . ?
C22 C23 H23A 110.3 . . ?
C22 C23 H23B 110.3 . . ?
O31 C45 H45A 109.2 . . ?
O31 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 O31 112.0(13) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
O32 C46 H46A 109.5 . . ?
O32 C46 H46B 109.5 . . ?
C45 C46 O32 110.8(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O20 C35 H35A 110.2 . . ?
O20 C35 H35B 110.2 . . ?
O20 C35 C34 107.6(10) . . ?
H35A C35 H35B 108.5 . . ?
C34 C35 H35A 110.2 . . ?
C34 C35 H35B 110.2 . . ?
O35 C57 H57A 110.5 . . ?
O35 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 O35 106.1(12) . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
F1 C19 S1 112.1(7) . . ?
F2 C19 S1 112.3(7) . . ?
F2 C19 F1 106.6(5) . . ?
F2 C19 F3 106.6(5) . . ?
F3 C19 S1 112.3(6) . . ?
F3 C19 F1 106.5(5) . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
O1 C2 C1 109.9(11) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
C44 C43 N5 112.6(12) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O6 C16 H16A 110.2 . . ?
O6 C16 H16B 110.2 . . ?
O6 C16 C15 107.6(12) . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
N4 C27 C26 111.9(10) . . ?
N4 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N3 C34 C35 112.1(11) . . ?
N3 C34 H34A 109.2 . . ?
N3 C34 H34B 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O4 C10 H10A 110.2 . . ?
O4 C10 H10B 110.2 . . ?
O4 C10 C9 107.4(14) . . ?
H10A C10 H10B 108.5 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 O1 109.1(12) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
O36 C58 C57 106.8(12) . . ?
O36 C58 H58A 110.4 . . ?
O36 C58 H58B 110.4 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O18 C29 H29A 110.7 . . ?
O18 C29 H29B 110.7 . . ?
O18 C29 C28 105.1(10) . . ?
H29A C29 H29B 108.8 . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
O33 C50 H50A 110.1 . . ?
O33 C50 H50B 110.1 . . ?
O33 C50 C49 108.0(12) . . ?
H50A C50 H50B 108.4 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
O33 C51 H51A 110.5 . . ?
O33 C51 H51B 110.5 . . ?
O33 C51 C52 106.2(11) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
O35 C56 H56A 109.8 . . ?
O35 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C55 C56 O35 109.5(12) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
C50 C49 N5 110.8(12) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O2 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
O2 C5 C6 109.2(13) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
N2 C18 C17 112.8(14) . . ?
H18A C18 H18B 107.8 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
N4 C39 H39A 109.2 . . ?
N4 C39 H39B 109.2 . . ?
N4 C39 C38 112.0(10) . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
O6 C17 C18 108.9(12) . . ?
O6 C17 H17A 109.9 . . ?
O6 C17 H17B 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
O19 C32 C33 104.6(10) . . ?
O19 C32 H32A 110.8 . . ?
O19 C32 H32B 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O19 C31 H31A 109.8 . . ?
O19 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 O19 109.5(13) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
O5 C15 C16 112.8(14) . . ?
O5 C15 H15A 109.0 . . ?
O5 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 N1 112.9(13) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O3 C9 C10 108.7(14) . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O32 C47 H47A 110.1 . . ?
O32 C47 H47B 110.1 . . ?
O32 C47 C48 108.0(11) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
N2 C12 C11 111.8(13) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
C56 C55 N5 110.8(13) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O18 C30 H30A 109.5 . . ?
O18 C30 H30B 109.5 . . ?
C31 C30 O18 110.7(12) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
N1 C13 C14 112.7(13) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 N1 109.2(13) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N3 C22 H22A 108.6 . . ?
N3 C22 H22B 108.6 . . ?
C23 C22 N3 114.7(12) . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 O3 109.4(14) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
F25 C63 S9 110.5(7) . . ?
F26 C63 S9 112.8(6) . . ?
F26 C63 F25 106.2(5) . . ?
F27 C63 S9 114.0(7) . . ?
F27 C63 F25 106.5(5) . . ?
F27 C63 F26 106.4(5) . . ?
O4 C11 C12 105.9(12) . . ?
O4 C11 H11A 110.5 . . ?
O4 C11 H11B 110.5 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N6 C48 C47 114.5(12) . . ?
N6 C48 H48A 108.6 . . ?
N6 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O21 C38 C39 109.4(11) . . ?
O21 C38 H38A 109.8 . . ?
O21 C38 H38B 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
N6 C54 H54A 108.5 . . ?
N6 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C53 C54 N6 115.2(14) . . ?
C53 C54 H54A 108.5 . . ?
C53 C54 H54B 108.5 . . ?
N3 C28 C29 114.4(12) . . ?
N3 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O2 C4 H4A 109.1 . . ?
O2 C4 H4B 109.1 . . ?
C3 C4 O2 112.6(13) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N2 C6 C5 114.9(13) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O17 C25 H25A 108.7 . . ?
O17 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C24 C25 O17 114.4(11) . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
O5 C14 C13 111.1(12) . . ?
O5 C14 H14A 109.4 . . ?
O5 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
F14 C41 S5 113.1(6) . . ?
F15 C41 S5 111.7(6) . . ?
F15 C41 F14 106.2(5) . . ?
F13 C41 S5 112.1(6) . . ?
F13 C41 F14 106.5(5) . . ?
F13 C41 F15 106.8(5) . . ?
O34 C52 C51 107.6(12) . . ?
O34 C52 H52A 110.2 . . ?
O34 C52 H52B 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
F5 C20 S2 113.9(7) . . ?
F5 C20 F4 106.3(5) . . ?
F4 C20 S2 111.9(7) . . ?
F6 C20 S2 111.6(7) . . ?
F6 C20 F5 106.3(5) . . ?
F6 C20 F4 106.3(5) . . ?
F8 C21 S3 109.6(9) . . ?
F7 C21 S3 114.9(9) . . ?
F7 C21 F8 106.3(5) . . ?
F7 C21 F9 106.2(5) . . ?
F9 C21 S3 113.2(9) . . ?
F9 C21 F8 106.1(5) . . ?
O16 C24 H24A 108.7 . . ?
O16 C24 H24B 108.7 . . ?
C25 C24 O16 114.1(12) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
F10 C40 S4 115.0(7) . . ?
F10 C40 F12 106.3(5) . . ?
F12 C40 S4 108.2(7) . . ?
F11 C40 S4 113.9(7) . . ?
F11 C40 F10 106.5(5) . . ?
F11 C40 F12 106.4(5) . . ?
O36 C59 H59A 110.0 . . ?
O36 C59 H59B 110.0 . . ?
O36 C59 C60 108.6(13) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
F19 C61 S7 115.1(7) . . ?
F19 C61 F21 106.4(5) . . ?
F19 C61 F20 106.5(5) . . ?
F21 C61 S7 113.7(8) . . ?
F20 C61 S7 108.3(7) . . ?
F20 C61 F21 106.3(5) . . ?
N6 C60 H60A 107.8 . . ?
N6 C60 H60B 107.8 . . ?
C59 C60 N6 118.2(14) . . ?
C59 C60 H60A 107.8 . . ?
C59 C60 H60B 107.8 . . ?
H60A C60 H60B 107.1 . . ?
O34 C53 C54 116.0(14) . . ?
O34 C53 H53A 108.3 . . ?
O34 C53 H53B 108.3 . . ?
C54 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
F23A C62A S8A 113.2(11) . . ?
F23A C62A F24A 106.4(5) . . ?
F24A C62A S8A 111.1(11) . . ?
F22A C62A S8A 112.6(12) . . ?
F22A C62A F23A 106.4(5) . . ?
F22A C62A F24A 106.5(5) . . ?
F16A C42A S6 118.0(15) . . ?
F16A C42A F18A 106.4(5) . . ?
F16A C42A F17A 106.4(5) . . ?
F18A C42A S6 109.3(14) . . ?
F18A C42A F17A 106.5(5) . . ?
F17A C42A S6 109.7(14) . . ?
F18B C42B S6 113.0(10) . . ?
F17B C42B S6 116.4(10) . . ?
F17B C42B F18B 106.5(5) . . ?
F17B C42B F16B 106.5(5) . . ?
F16B C42B S6 107.4(10) . . ?
F16B C42B F18B 106.4(5) . . ?
O40 S8B O42B 105.8(17) . . ?
O40 S8B C62B 111.9(15) . . ?
O40 S8B O41B 109.4(14) . . ?
O42B S8B C62B 112.7(16) . . ?
O42B S8B O41B 114(2) . . ?
C62B S8B O41B 103.2(17) . . ?
F24B C62B S8B 116.2(17) . . ?
F24B C62B F23B 106.4(5) . . ?
F24B C62B F22B 106.5(5) . . ?
F23B C62B S8B 117.8(17) . . ?
F22B C62B S8B 102.5(17) . . ?
F22B C62B F23B 106.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pu2 O17 C26 C27 0.2(13) . . . . ?
Pu2 O17 C25 C24 -14(2) . . . . ?
Pu2 O21 C37 C36 40.7(13) . . . . ?
Pu2 O21 C38 C39 -12.2(16) . . . . ?
Pu2 O18 C29 C28 4.3(15) . . . . ?
Pu2 O18 C30 C31 -19.3(18) . . . . ?
Pu2 O20 C36 C37 43.3(14) . . . . ?
Pu2 O20 C35 C34 -10.3(16) . . . . ?
Pu2 O16 C23 C22 -50.7(14) . . . . ?
Pu2 O16 C24 C25 -31(2) . . . . ?
Pu2 O19 C32 C33 -58.5(12) . . . . ?
Pu2 O19 C31 C30 -49.7(17) . . . . ?
Pu2 N3 C34 C35 -55.6(12) . . . . ?
Pu2 N3 C22 C23 -35.1(14) . . . . ?
Pu2 N3 C28 C29 -63.5(13) . . . . ?
Pu2 N4 C33 C32 -31.7(12) . . . . ?
Pu2 N4 C27 C26 -62.7(10) . . . . ?
Pu2 N4 C39 C38 -53.8(12) . . . . ?
Pu1 O1 C2 C1 -6.9(17) . . . . ?
Pu1 O1 C3 C4 23.5(19) . . . . ?
Pu1 O4 C10 C9 -46.2(15) . . . . ?
Pu1 O4 C11 C12 19.8(17) . . . . ?
Pu1 O6 C16 C15 -36.6(17) . . . . ?
Pu1 O6 C17 C18 27.2(19) . . . . ?
Pu1 O3 C9 C10 -42.3(16) . . . . ?
Pu1 O3 C8 C7 43.2(16) . . . . ?
Pu1 O5 C15 C16 -38.8(17) . . . . ?
Pu1 O5 C14 C13 13.1(18) . . . . ?
Pu1 O2 C5 C6 59.6(16) . . . . ?
Pu1 O2 C4 C3 46.0(17) . . . . ?
Pu1 N1 C7 C8 44.4(17) . . . . ?
Pu1 N1 C13 C14 50.2(16) . . . . ?
Pu1 N1 C1 C2 61.2(13) . . . . ?
Pu1 N2 C18 C17 46.8(16) . . . . ?
Pu1 N2 C12 C11 59.4(15) . . . . ?
Pu1 N2 C6 C5 12.1(17) . . . . ?
Pu3 O31 C44 C43 44.5(16) . . . . ?
Pu3 O31 C45 C46 -33.8(17) . . . . ?
Pu3 O32 C46 C45 -36.1(17) . . . . ?
Pu3 O32 C47 C48 3.4(15) . . . . ?
Pu3 O35 C57 C58 -45.8(15) . . . . ?
Pu3 O35 C56 C55 16.3(18) . . . . ?
Pu3 O34 C52 C51 57.1(14) . . . . ?
Pu3 O34 C53 C54 -30.5(17) . . . . ?
Pu3 O33 C50 C49 -12.2(17) . . . . ?
Pu3 O33 C51 C52 28.1(16) . . . . ?
Pu3 O36 C58 C57 -44.7(17) . . . . ?
Pu3 O36 C59 C60 14.5(19) . . . . ?
Pu3 N6 C48 C47 54.4(13) . . . . ?
Pu3 N6 C54 C53 -29.3(18) . . . . ?
Pu3 N6 C60 C59 48.3(17) . . . . ?
Pu3 O40 S8B O42B 17(3) . . . . ?
Pu3 O40 S8B C62B 140(2) . . . . ?
Pu3 O40 S8B O41B -106(3) . . . . ?
Pu3 N5 C43 C44 37.2(15) . . . . ?
Pu3 N5 C49 C50 62.7(13) . . . . ?
Pu3 N5 C55 C56 58.8(13) . . . . ?
O17 C26 C27 N4 42.8(13) . . . . ?
O17 C25 C24 O16 27(2) . . . . ?
O31 C44 C43 N5 -53.9(18) . . . . ?
O31 C45 C46 O32 43.4(19) . . . . ?
O1 C2 C1 N1 -38.9(17) . . . . ?
O1 C3 C4 O2 -42.7(19) . . . . ?
O32 C47 C48 N6 -41.0(17) . . . . ?
O18 C29 C28 N3 42.5(16) . . . . ?
O45 S9 C63 F25 179.7(6) . . . . ?
O45 S9 C63 F26 61.0(6) . . . . ?
O45 S9 C63 F27 -60.4(6) . . . . ?
O7 S1 C19 F1 -57.1(6) . . . . ?
O7 S1 C19 F2 -177.1(6) . . . . ?
O7 S1 C19 F3 62.8(6) . . . . ?
O35 C57 C58 O36 53.9(17) . . . . ?
O35 C56 C55 N5 -49.7(17) . . . . ?
O20 C36 C37 O21 -50.4(14) . . . . ?
O20 C35 C34 N3 43.9(15) . . . . ?
O43 S9 C63 F25 62.4(7) . . . . ?
O43 S9 C63 F26 -56.3(7) . . . . ?
O43 S9 C63 F27 -177.8(7) . . . . ?
O16 C23 C22 N3 55.8(16) . . . . ?
O22 S4 C40 F10 55.7(7) . . . . ?
O22 S4 C40 F12 -62.9(7) . . . . ?
O22 S4 C40 F11 179.0(6) . . . . ?
O4 C10 C9 O3 56.0(17) . . . . ?
O6 C16 C15 O5 47.0(19) . . . . ?
O37 S7 C61 F19 179.3(6) . . . . ?
O37 S7 C61 F21 56.3(7) . . . . ?
O37 S7 C61 F20 -61.6(7) . . . . ?
O44 S9 C63 F25 -61.6(6) . . . . ?
O44 S9 C63 F26 179.7(6) . . . . ?
O44 S9 C63 F27 58.3(7) . . . . ?
O11 S2 O10 Pu1 41.9(16) . . . . ?
O11 S2 C20 F5 -176.8(7) . . . . ?
O11 S2 C20 F4 62.6(7) . . . . ?
O11 S2 C20 F6 -56.4(7) . . . . ?
O25 S5 C41 F14 -61.3(6) . . . . ?
O25 S5 C41 F15 58.5(6) . . . . ?
O25 S5 C41 F13 178.3(5) . . . . ?
O10 S2 C20 F5 64.4(7) . . . . ?
O10 S2 C20 F4 -56.2(7) . . . . ?
O10 S2 C20 F6 -175.2(6) . . . . ?
O33 C50 C49 N5 -34.4(18) . . . . ?
O33 C51 C52 O34 -50.2(16) . . . . ?
O26 S5 O25 Pu2 -53.4(12) . . . . ?
O26 S5 C41 F14 -178.2(6) . . . . ?
O26 S5 C41 F15 -58.4(7) . . . . ?
O26 S5 C41 F13 61.3(7) . . . . ?
O19 C31 C30 O18 41.6(19) . . . . ?
O2 C5 C6 N2 -44(2) . . . . ?
O29 S6 C42A F16A -67.4(11) . . . . ?
O29 S6 C42A F18A 171.0(10) . . . . ?
O29 S6 C42A F17A 54.6(10) . . . . ?
O29 S6 C42B F18B -173.7(8) . . . . ?
O29 S6 C42B F17B 62.5(9) . . . . ?
O29 S6 C42B F16B -56.7(8) . . . . ?
O9 S1 O7 Pu1 -67(3) . . . . ?
O9 S1 C19 F1 -176.4(6) . . . . ?
O9 S1 C19 F2 63.7(7) . . . . ?
O9 S1 C19 F3 -56.5(7) . . . . ?
O36 C59 C60 N6 -42(2) . . . . ?
O24 S4 O22 Pu2 49(2) . . . . ?
O24 S4 C40 F10 -177.3(7) . . . . ?
O24 S4 C40 F12 64.1(7) . . . . ?
O24 S4 C40 F11 -54.0(8) . . . . ?
O8 S1 O7 Pu1 69(3) . . . . ?
O8 S1 C19 F1 62.1(7) . . . . ?
O8 S1 C19 F2 -57.9(7) . . . . ?
O8 S1 C19 F3 -178.0(6) . . . . ?
O12 S2 O10 Pu1 -95.7(14) . . . . ?
O12 S2 C20 F5 -56.4(8) . . . . ?
O12 S2 C20 F4 -177.0(7) . . . . ?
O12 S2 C20 F6 64.0(7) . . . . ?
O27 S5 O25 Pu2 86.6(11) . . . . ?
O27 S5 C41 F14 56.1(7) . . . . ?
O27 S5 C41 F15 175.9(6) . . . . ?
O27 S5 C41 F13 -64.4(7) . . . . ?
O39 S7 O37 Pu3 66.0(14) . . . . ?
O39 S7 C61 F19 -57.6(8) . . . . ?
O39 S7 C61 F21 179.4(8) . . . . ?
O39 S7 C61 F20 61.5(8) . . . . ?
O13 S3 C21 F8 171.3(8) . . . . ?
O13 S3 C21 F7 51.7(9) . . . . ?
O13 S3 C21 F9 -70.5(8) . . . . ?
O38 S7 O37 Pu3 -70.4(14) . . . . ?
O38 S7 C61 F19 63.2(8) . . . . ?
O38 S7 C61 F21 -59.8(8) . . . . ?
O38 S7 C61 F20 -177.7(8) . . . . ?
N1 C7 C8 O3 -57.6(19) . . . . ?
N1 C13 C14 O5 -42.6(19) . . . . ?
N4 C33 C32 O19 56.4(14) . . . . ?
N4 C39 C38 O21 44.2(15) . . . . ?
O23 S4 O22 Pu2 -88(2) . . . . ?
O23 S4 C40 F10 -59.4(7) . . . . ?
O23 S4 C40 F12 -178.0(6) . . . . ?
O23 S4 C40 F11 63.9(7) . . . . ?
O30 S6 C42A F16A 175.8(11) . . . . ?
O30 S6 C42A F18A 54.1(11) . . . . ?
O30 S6 C42A F17A -62.2(10) . . . . ?
O30 S6 C42B F18B 63.8(8) . . . . ?
O30 S6 C42B F17B -59.9(8) . . . . ?
O30 S6 C42B F16B -179.1(7) . . . . ?
N6 C54 C53 O34 40(2) . . . . ?
O40 S8A C62A F23A -176.1(9) . . . . ?
O40 S8A C62A F24A -56.4(12) . . . . ?
O40 S8A C62A F22A 63.1(12) . . . . ?
O40 S8B C62B F24B 176.4(12) . . . . ?
O40 S8B C62B F23B 48.5(18) . . . . ?
O40 S8B C62B F22B -67.9(16) . . . . ?
O15 S3 C21 F8 59.4(10) . . . . ?
O15 S3 C21 F7 -60.2(10) . . . . ?
O15 S3 C21 F9 177.6(9) . . . . ?
O14 S3 C21 F8 -75.7(10) . . . . ?
O14 S3 C21 F7 164.7(10) . . . . ?
O14 S3 C21 F9 42.5(11) . . . . ?
N2 C18 C17 O6 -48.5(19) . . . . ?
N2 C12 C11 O4 -52.9(17) . . . . ?
O28 S6 C42A F16A 50.8(13) . . . . ?
O28 S6 C42A F18A -70.8(12) . . . . ?
O28 S6 C42A F17A 172.8(10) . . . . ?
O28 S6 C42B F18B -56.1(9) . . . . ?
O28 S6 C42B F17B -179.9(8) . . . . ?
O28 S6 C42B F16B 61.0(8) . . . . ?
C26 O17 C25 C24 166.5(15) . . . . ?
C36 O20 C35 C34 174.2(11) . . . . ?
O42A S8A O40 Pu3 -40(3) . . . . ?
O42A S8A C62A F23A 60.5(14) . . . . ?
O42A S8A C62A F24A -179.8(13) . . . . ?
O42A S8A C62A F22A -60.3(14) . . . . ?
C37 O21 C38 C39 170.0(11) . . . . ?
C44 O31 C45 C46 -174.9(14) . . . . ?
C33 N4 C27 C26 62.3(12) . . . . ?
C33 N4 C39 C38 -176.8(10) . . . . ?
C23 O16 C24 C25 124.8(16) . . . . ?
C45 O31 C44 C43 -174.4(13) . . . . ?
C46 O32 C47 C48 169.1(12) . . . . ?
C35 O20 C36 C37 -140.8(12) . . . . ?
C57 O35 C56 C55 -172.9(13) . . . . ?
C19 S1 O7 Pu1 -177(3) . . . . ?
C2 O1 C3 C4 -162.4(14) . . . . ?
C43 N5 C49 C50 -60.3(16) . . . . ?
C43 N5 C55 C56 -179.5(12) . . . . ?
C16 O6 C17 C18 -164.7(14) . . . . ?
C27 N4 C33 C32 -152.9(10) . . . . ?
C27 N4 C39 C38 61.4(13) . . . . ?
C34 N3 C22 C23 83.9(14) . . . . ?
C34 N3 C28 C29 178.1(11) . . . . ?
C10 O4 C11 C12 175.3(13) . . . . ?
C3 O1 C2 C1 179.1(13) . . . . ?
C58 O36 C59 C60 -169.5(14) . . . . ?
C29 O18 C30 C31 162.4(13) . . . . ?
C50 O33 C51 C52 -161.1(13) . . . . ?
C51 O33 C50 C49 177.0(13) . . . . ?
C56 O35 C57 C58 143.2(13) . . . . ?
C49 N5 C43 C44 156.3(12) . . . . ?
C49 N5 C55 C56 -57.6(16) . . . . ?
C5 O2 C4 C3 -95.8(17) . . . . ?
C18 N2 C12 C11 178.2(13) . . . . ?
C18 N2 C6 C5 -109.4(15) . . . . ?
C39 N4 C33 C32 88.7(12) . . . . ?
C39 N4 C27 C26 -179.5(10) . . . . ?
C17 O6 C16 C15 154.7(14) . . . . ?
C32 O19 C31 C30 106.2(15) . . . . ?
C31 O19 C32 C33 145.4(12) . . . . ?
C15 O5 C14 C13 -173.0(14) . . . . ?
C7 N1 C13 C14 175.2(13) . . . . ?
C7 N1 C1 C2 -60.6(16) . . . . ?
C9 O3 C8 C7 -172.2(14) . . . . ?
C47 O32 C46 C45 157.3(13) . . . . ?
C12 N2 C18 C17 -69.4(17) . . . . ?
C12 N2 C6 C5 134.0(15) . . . . ?
C55 N5 C43 C44 -81.4(15) . . . . ?
C55 N5 C49 C50 -179.9(12) . . . . ?
C30 O18 C29 C28 -177.5(12) . . . . ?
C13 N1 C7 C8 -79.8(18) . . . . ?
C13 N1 C1 C2 178.7(12) . . . . ?
C1 N1 C7 C8 161.5(14) . . . . ?
C1 N1 C13 C14 -62.9(16) . . . . ?
C22 N3 C34 C35 -175.2(11) . . . . ?
C22 N3 C28 C29 55.9(15) . . . . ?
C8 O3 C9 C10 172.8(12) . . . . ?
C11 O4 C10 C9 156.2(13) . . . . ?
C48 N6 C54 C53 90.1(17) . . . . ?
C48 N6 C60 C59 -64.8(18) . . . . ?
C38 O21 C37 C36 -141.4(12) . . . . ?
C54 N6 C48 C47 -69.0(17) . . . . ?
C54 N6 C60 C59 172.5(15) . . . . ?
C28 N3 C34 C35 59.2(15) . . . . ?
C28 N3 C22 C23 -150.4(12) . . . . ?
C4 O2 C5 C6 -158.2(14) . . . . ?
C6 N2 C18 C17 169.9(14) . . . . ?
C6 N2 C12 C11 -65.9(16) . . . . ?
C25 O17 C26 C27 179.8(11) . . . . ?
C14 O5 C15 C16 146.8(14) . . . . ?
C41 S5 O25 Pu2 -164.0(9) . . . . ?
C52 O34 C53 C54 160.4(13) . . . . ?
C20 S2 O10 Pu1 153.1(13) . . . . ?
C24 O16 C23 C22 153.2(13) . . . . ?
C40 S4 O22 Pu2 168(2) . . . . ?
C59 O36 C58 C57 139.1(14) . . . . ?
C61 S7 O37 Pu3 -175.2(11) . . . . ?
C60 N6 C48 C47 170.5(13) . . . . ?
C60 N6 C54 C53 -151.9(14) . . . . ?
C53 O34 C52 C51 -133.6(13) . . . . ?
C62A S8A O40 Pu3 -151.2(13) . . . . ?
O42B S8B C62B F24B -64(2) . . . . ?
O42B S8B C62B F23B 167.6(19) . . . . ?
O42B S8B C62B F22B 51(2) . . . . ?
O41A S8A O40 Pu3 98.1(19) . . . . ?
O41A S8A C62A F23A -63.1(13) . . . . ?
O41A S8A C62A F24A 56.6(13) . . . . ?
O41A S8A C62A F22A 176.1(11) . . . . ?
O41B S8B C62B F24B 58.9(18) . . . . ?
O41B S8B C62B F23B -69.0(19) . . . . ?
O41B S8B C62B F22B 174.6(16) . . . . ?

_olex2_exptl_crystal_mounting_method 
'From NVH oil into a quartz capillary which was sealed at both ends with capilllary wax. The outside was then coated in Tough As Nails clear nail varnish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.882
_oxdiff_exptl_absorpt_empirical_full_min 0.449
####################################################################### 
# 
# 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_ms0602
_database_code_depnum_ccdc_archive 'CCDC 2109158'
loop_
_audit_author_name
_audit_author_address
'Goodwin C.A.'
;Los Alamos National Laboratory 
United States of America
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_LANL_internal_coll_name         ms0602
_LANL_internal_coll_client       CAPG
_LANL_internal_coll_type         custom
_LANL_internal_coll_frame_time   1s
_LANL_internal_coll_frame_width  0.5
_LANL_internal_coll_frame_method '\w scans'
_LANL_internal_coll_user         CAPG
_LANL_internal_coll_date         04/20/21
_LANL_internal_process_user      CAPG
_LANL_internal_process_date      04/20/21
_LANL_internal_solution_user     CAPG
_LANL_internal_solution_date     04/27/21
_LANL_internal_refinement_user   CAPG
_LANL_internal_refinement_date   04/27/21
_LANL_internal_validation_user   ?
_LANL_internal_validation_date   ?
_LANL_internal_archive_date      ?
_LANL_internal_LA-UR             ?

_refine_special_details          
;
Similarity (SIMU) and enhanced rigid bond (RIGU) restraints were applied 
globally. 

All C-F and F...F distances were refined to be approximately the same (SADI). 
OTf O40-42, C62, F22-F24; and CF3 group C42, F16-F18 both presented with 
positional disorder. These were modelled over two positions and refined 
competetively (though the two are separate, FVAR2 and FVAR3), converging at 
values of 0.604(8) and 0.52(1) respectively.
;

# start Validation Reply Form
_vrf_PLAT973_ms0602              
;
PROBLEM: Check Calcd Positive Resid. Density on       Np1       2.96 eA-3  
RESPONSE: 
The crystals repeatedly grew as extremely thin plates. Inspection of the raw 
reflection data suggests there might be a small degree of non-merohedral 
twinning, though neither the EwaldExplorer in CrysAlisPro, nor the TwinRotMat
tool in PLATON were able to generate satisfactory reflection files where this
twinning was accounted for.

It is also possible that the extreme anisotropy of the crystals results in an
unsatisfactory absorption correction here.
;


_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cgoodwin@lanl.gov
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 F6 N2 Np O12 S2, C F3 O3 S'
_chemical_formula_sum            'C21 H36 F9 N2 Np O15 S3'
_chemical_formula_weight         1060.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H36 F9 N2 Np O15 S3'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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                   18.1717(6)
_cell_length_b                   19.5134(6)
_cell_length_c                   19.6504(6)
_cell_angle_alpha                63.878(3)
_cell_angle_beta                 64.737(3)
_cell_angle_gamma                62.556(3)
_cell_volume                     5328.5(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.7440
_cell_measurement_theta_min      1.9700
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3108
_exptl_crystal_preparation       'By CAPG.'
_exptl_crystal_recrystallization_method 'From THF layered with Et2O at -35C.'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49245
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.26 122.26   0.50    1.00    --   28.00  73.75 -25.74  240
  2  ω      2.26 122.26   0.50    1.00    --   28.00  73.75  64.26  240
  3  ω    -53.74  65.76   0.50    1.00    --  -28.00  73.75 154.26  239
  4  ω    -53.74  65.76   0.50    1.00    --  -28.00  73.75-115.74  239
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336066000
_diffrn_orient_matrix_UB_12      -0.0252701000
_diffrn_orient_matrix_UB_13      -0.0229785000
_diffrn_orient_matrix_UB_21      0.0223163000
_diffrn_orient_matrix_UB_22      -0.0196064000
_diffrn_orient_matrix_UB_23      0.0292331000
_diffrn_orient_matrix_UB_31      -0.0217449000
_diffrn_orient_matrix_UB_32      -0.0287198000
_diffrn_orient_matrix_UB_33      0.0192910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12491
_reflns_number_total             20128
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         20128
_refine_ls_number_restraints     3844
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+0.5527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1888

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 F1-F2 \\sim F2-F3 \\sim F1-F3 \\sim F4-F5 \\sim F5-F6 \\sim F4-F6 \\sim F7-F8
\\sim F8-F9 \\sim F7-F9 \\sim F10-
 F11 \\sim F11-F12 \\sim F10-F12 \\sim F13-F14 \\sim F14-F15 \\sim F13-F15
\\sim F16A-F17A \\sim F17A-F18A
 \\sim F16A-F18A \\sim F16B-F17B \\sim F17B-F18B \\sim F16B-F18B \\sim F19-F20
\\sim F20-F21 \\sim F19-F21
 \\sim F22A-F23A \\sim F23A-F24A \\sim F22A-F24A \\sim F22B-F23B \\sim
F23B-F24B \\sim F22B-F24B \\sim F25-
 F26 \\sim F26-F27 \\sim F25-F27
 with sigma of 0.005
 F1-C19 \\sim F2-C19 \\sim F3-C19 \\sim F4-C20 \\sim F5-C20 \\sim F6-C20 \\sim
F7-C21 \\sim F8-C21 \\sim F9-
 C21 \\sim F10-C40 \\sim F11-C40 \\sim F12-C40 \\sim F13-C41 \\sim F14-C41
\\sim F15-C41 \\sim F16A-C42A ~
 F17A-C42A \\sim F18A-C42A \\sim F16B-C42B \\sim F17B-C42B \\sim F18B-C42B
\\sim F19-C61 \\sim F20-C61
 \\sim F21-C61 \\sim F22A-C62A \\sim F23A-C62A \\sim F24A-C62A \\sim F22B-C62B
\\sim F23B-C62B \\sim F24B-
 C62B \\sim F25-C63 \\sim F26-C63 \\sim F27-C63
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
5. Others
 Sof(S8B)=Sof(O42B)=Sof(C62B)=Sof(F24B)=Sof(F23B)=Sof(F22B)=Sof(O41B)=1-FVAR(1)
 Sof(S8A)=Sof(F23A)=Sof(F24A)=Sof(O42A)=Sof(F22A)=Sof(C62A)=Sof(O41A)=FVAR(1)
 Sof(F18B)=Sof(F17B)=Sof(F16B)=Sof(C42B)=1-FVAR(2)
 Sof(C42A)=Sof(F16A)=Sof(F18A)=Sof(F17A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C36(H36A,H36B), C37(H37A,H37B), C44(H44A,H44B), C33(H33A,
 H33B), C23(H23A,H23B), C45(H45A,H45B), C46(H46A,H46B), C35(H35A,H35B),
 C57(H57A,H57B), C2(H2A,H2B), C43(H43A,H43B), C16(H16A,H16B), C27(H27A,H27B),
 C34(H34A,H34B), C10(H10A,H10B), C3(H3A,H3B), C58(H58A,H58B), C29(H29A,H29B),
 C50(H50A,H50B), C51(H51A,H51B), C56(H56A,H56B), C49(H49A,H49B), C5(H5A,H5B),
 C18(H18A,H18B), C39(H39A,H39B), C17(H17A,H17B), C32(H32A,H32B), C31(H31A,H31B),
  C15(H15A,H15B), C7(H7A,H7B), C9(H9A,H9B), C47(H47A,H47B), C12(H12A,H12B),
 C55(H55A,H55B), C30(H30A,H30B), C13(H13A,H13B), C1(H1A,H1B), C22(H22A,H22B),
 C8(H8A,H8B), C11(H11A,H11B), C48(H48A,H48B), C38(H38A,H38B), C54(H54A,H54B),
 C28(H28A,H28B), C4(H4A,H4B), C6(H6A,H6B), C25(H25A,H25B), C14(H14A,H14B),
 C52(H52A,H52B), C24(H24A,H24B), C59(H59A,H59B), C60(H60A,H60B), C53(H53A,H53B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Np2 Np 0.04241(3) 0.75291(3) 0.79145(2) 0.03733(13) Uani 1 1 d . . . . .
Np1 Np 0.22497(3) 0.59067(3) 0.26117(3) 0.04043(13) Uani 1 1 d . . . . .
Np3 Np 0.55934(3) 0.88736(3) 0.29225(3) 0.04169(14) Uani 1 1 d . . . . .
S9 S 0.7785(3) 0.8311(2) 0.5183(2) 0.0718(10) Uani 1 1 d . U . . .
S6 S 0.5937(2) 0.2477(2) 0.2582(2) 0.0694(9) Uani 1 1 d . U . . .
S1 S 0.1841(3) 0.5267(3) 0.4873(2) 0.0700(10) Uani 1 1 d . U . . .
S5 S -0.1035(3) 0.9716(2) 0.7252(2) 0.0690(10) Uani 1 1 d . U . . .
S2 S 0.0797(3) 0.7270(3) 0.1207(2) 0.0759(11) Uani 1 1 d . U . . .
S4 S 0.0353(3) 0.5428(3) 0.8398(3) 0.0859(11) Uani 1 1 d . U . . .
S7 S 0.4276(3) 0.7434(3) 0.4107(3) 0.0853(12) Uani 1 1 d . U . . .
S3 S 0.6229(4) 0.6244(4) 0.0422(3) 0.1165(16) Uani 1 1 d . U . . .
S8A S 0.6579(9) 0.9697(10) 0.0756(9) 0.108(3) Uani 0.604(8) 1 d . U P A 1
F25 F 0.8619(6) 0.9020(6) 0.3801(5) 0.117(3) Uani 1 1 d D U . . .
F14 F -0.0284(4) 1.0327(5) 0.5778(6) 0.115(3) Uani 1 1 d D U . . .
F26 F 0.9289(5) 0.8497(5) 0.4679(5) 0.108(3) Uani 1 1 d D U . . .
F15 F -0.1176(5) 0.9792(5) 0.5955(5) 0.104(3) Uani 1 1 d D U . . .
F10 F 0.1858(5) 0.4813(5) 0.7554(6) 0.110(3) Uani 1 1 d D U . . .
O17 O 0.2017(5) 0.6496(5) 0.7758(5) 0.059(2) Uani 1 1 d . U . . .
F1 F 0.3358(5) 0.5209(5) 0.4699(4) 0.112(3) Uani 1 1 d D U . . .
O31 O 0.5822(6) 0.8286(6) 0.4335(5) 0.070(2) Uani 1 1 d . U . . .
O1 O 0.2492(7) 0.5322(6) 0.1514(5) 0.074(2) Uani 1 1 d . U . . .
F2 F 0.2462(6) 0.5297(5) 0.5830(3) 0.111(3) Uani 1 1 d D U . . .
F12 F 0.0786(6) 0.5386(5) 0.7060(5) 0.125(3) Uani 1 1 d D U . . .
O32 O 0.4261(6) 0.9211(6) 0.4110(5) 0.070(2) Uani 1 1 d . U . . .
F11 F 0.0967(6) 0.4199(4) 0.7910(6) 0.117(3) Uani 1 1 d D U . . .
O21 O 0.0119(6) 0.7645(6) 0.6661(5) 0.063(2) Uani 1 1 d . U . . .
O18 O -0.0097(6) 0.8519(6) 0.8738(5) 0.067(2) Uani 1 1 d . U . . .
O45 O 0.7742(6) 0.8222(7) 0.5958(6) 0.084(3) Uani 1 1 d . U . . .
F27 F 0.8211(6) 0.9605(5) 0.4669(5) 0.124(3) Uani 1 1 d D U . . .
O7 O 0.2083(5) 0.5533(6) 0.4024(4) 0.062(2) Uani 1 1 d . U . . .
O35 O 0.6286(6) 0.7763(6) 0.2215(5) 0.072(2) Uani 1 1 d . U . . .
F5 F 0.1021(5) 0.8651(7) 0.0672(5) 0.138(4) Uani 1 1 d D U . . .
O20 O -0.1055(5) 0.7477(6) 0.8047(5) 0.064(2) Uani 1 1 d . U . . .
O43 O 0.8219(7) 0.7584(7) 0.4966(7) 0.098(3) Uani 1 1 d . U . . .
F3 F 0.2359(6) 0.6340(4) 0.4802(5) 0.116(3) Uani 1 1 d D U . . .
O16 O 0.0965(6) 0.6662(6) 0.9154(5) 0.074(2) Uani 1 1 d . U . . .
O22 O 0.0542(6) 0.6168(5) 0.8086(6) 0.069(2) Uani 1 1 d . U . . .
O4 O 0.3704(6) 0.5597(6) 0.2863(6) 0.082(2) Uani 1 1 d . U . . .
O6 O 0.1213(7) 0.7201(6) 0.3053(6) 0.083(3) Uani 1 1 d . U . . .
O3 O 0.3291(7) 0.4397(6) 0.3011(6) 0.079(2) Uani 1 1 d . U . . .
O37 O 0.4975(6) 0.7761(6) 0.3699(5) 0.070(2) Uani 1 1 d . U . . .
O44 O 0.7001(7) 0.8803(7) 0.5000(6) 0.098(3) Uani 1 1 d . U . . .
O5 O 0.0639(6) 0.6013(6) 0.3462(6) 0.074(2) Uani 1 1 d . U . . .
F4 F 0.0053(6) 0.8468(6) 0.1784(4) 0.129(3) Uani 1 1 d D U . . .
O11 O 0.0046(7) 0.7049(8) 0.1614(7) 0.103(3) Uani 1 1 d . U . . .
O34 O 0.5362(6) 1.0200(6) 0.3088(6) 0.074(2) Uani 1 1 d . U . . .
O25 O -0.0339(6) 0.8964(5) 0.7215(5) 0.062(2) Uani 1 1 d . U . . .
F19 F 0.4244(6) 0.5987(7) 0.4969(7) 0.157(4) Uani 1 1 d D U . . .
O10 O 0.1407(6) 0.6930(6) 0.1662(5) 0.069(2) Uani 1 1 d . U . . .
O33 O 0.6935(6) 0.9211(6) 0.2750(6) 0.074(2) Uani 1 1 d . U . . .
F6 F -0.0214(6) 0.8726(7) 0.0715(5) 0.135(4) Uani 1 1 d D U . . .
O26 O -0.1873(7) 0.9626(7) 0.7673(6) 0.100(3) Uani 1 1 d . U . . .
O19 O 0.1403(6) 0.8291(6) 0.7657(6) 0.069(2) Uani 1 1 d . U . . .
F13 F -0.1652(5) 1.0946(4) 0.6139(5) 0.126(4) Uani 1 1 d D U . . .
O2 O 0.3481(7) 0.6072(7) 0.1297(6) 0.088(3) Uani 1 1 d . U . . .
O29 O 0.5137(7) 0.2352(6) 0.3050(6) 0.087(3) Uani 1 1 d . U . . .
O9 O 0.0978(7) 0.5742(7) 0.5239(6) 0.097(3) Uani 1 1 d . U . . .
F8 F 0.6292(7) 0.7642(8) -0.0306(8) 0.192(5) Uani 1 1 d D U . . .
O36 O 0.4867(6) 0.8923(6) 0.1993(6) 0.077(2) Uani 1 1 d . U . . .
O24 O -0.0498(6) 0.5479(6) 0.8520(6) 0.083(3) Uani 1 1 d . U . . .
F21 F 0.5227(7) 0.6291(7) 0.4989(7) 0.162(4) Uani 1 1 d D U . . .
O8 O 0.2072(8) 0.4420(7) 0.5200(6) 0.103(3) Uani 1 1 d . U . . .
O12 O 0.1181(7) 0.7233(7) 0.0417(6) 0.092(3) Uani 1 1 d . U . . .
O27 O -0.0860(7) 1.0235(6) 0.7444(6) 0.095(3) Uani 1 1 d . U . . .
O39 O 0.3862(7) 0.7485(8) 0.3643(7) 0.107(3) Uani 1 1 d . U . . .
F20 F 0.5348(7) 0.6076(7) 0.3958(6) 0.168(4) Uani 1 1 d D U . . .
F7 F 0.5152(5) 0.7534(9) -0.0271(8) 0.193(5) Uani 1 1 d D U . . .
O13 O 0.5746(10) 0.5822(9) 0.0413(9) 0.149(4) Uani 1 1 d . U . . .
O38 O 0.3717(8) 0.7642(8) 0.4824(7) 0.123(4) Uani 1 1 d . U . . .
F9 F 0.6374(7) 0.7065(8) -0.1059(7) 0.189(5) Uani 1 1 d D U . . .
N1 N 0.1656(9) 0.4670(8) 0.2988(7) 0.079(3) Uani 1 1 d . U . . .
N3 N -0.0800(7) 0.7397(8) 0.9349(6) 0.066(2) Uani 1 1 d . U . . .
N4 N 0.1672(6) 0.7699(6) 0.6483(5) 0.0452(19) Uani 1 1 d . U . . .
O23 O 0.0799(8) 0.4799(7) 0.9058(7) 0.106(3) Uani 1 1 d . U . . .
O30 O 0.6034(6) 0.3151(6) 0.2617(6) 0.084(3) Uani 1 1 d . U . . .
N6 N 0.4135(7) 1.0185(7) 0.2618(7) 0.076(3) Uani 1 1 d . U . . .
O40 O 0.6145(6) 0.9638(6) 0.1573(5) 0.076(2) Uani 1 1 d . U . . .
O15 O 0.5789(9) 0.6492(9) 0.1094(8) 0.138(4) Uani 1 1 d . U . . .
O14 O 0.7101(9) 0.5841(10) 0.0149(9) 0.157(5) Uani 1 1 d . U . . .
F23A F 0.7467(10) 1.0651(10) -0.0400(6) 0.132(5) Uani 0.604(8) 1 d D U P A 1
N5 N 0.7145(7) 0.7701(7) 0.3090(7) 0.073(3) Uani 1 1 d . U . . .
N2 N 0.2849(9) 0.7178(8) 0.2095(8) 0.084(3) Uani 1 1 d . U . . .
O28 O 0.6665(7) 0.1747(7) 0.2649(7) 0.096(3) Uani 1 1 d . U . . .
F24A F 0.6428(9) 1.1162(10) 0.0492(8) 0.128(5) Uani 0.604(8) 1 d D U P A 1
C26 C 0.2641(8) 0.6343(6) 0.7034(7) 0.063(3) Uani 1 1 d . U . . .
H26A H 0.282953 0.576684 0.707289 0.076 Uiso 1 1 calc R U . . .
H26B H 0.315427 0.647714 0.691758 0.076 Uiso 1 1 calc R U . . .
C36 C -0.1345(8) 0.7726(9) 0.7372(7) 0.068(3) Uani 1 1 d . U . . .
H36A H -0.160163 0.832428 0.718931 0.082 Uiso 1 1 calc R U . . .
H36B H -0.179148 0.749221 0.751379 0.082 Uiso 1 1 calc R U . . .
O42A O 0.7277(15) 0.9038(16) 0.0635(14) 0.116(5) Uani 0.604(8) 1 d . U P A 1
C37 C -0.0605(9) 0.7443(10) 0.6748(8) 0.068(3) Uani 1 1 d . U . . .
H37A H -0.075900 0.770198 0.624467 0.081 Uiso 1 1 calc R U . . .
H37B H -0.043621 0.684899 0.688149 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6473(10) 0.7548(9) 0.4529(9) 0.082(3) Uani 1 1 d . U . . .
H44A H 0.628727 0.709621 0.463899 0.098 Uiso 1 1 calc R U . . .
H44B H 0.658067 0.748153 0.501144 0.098 Uiso 1 1 calc R U . . .
F22A F 0.7616(10) 1.0283(11) 0.0749(8) 0.136(5) Uani 0.604(8) 1 d D U P A 1
C33 C 0.2210(8) 0.8137(6) 0.6388(8) 0.062(3) Uani 1 1 d . U . . .
H33A H 0.239553 0.843976 0.582347 0.074 Uiso 1 1 calc R U . . .
H33B H 0.273409 0.774138 0.655637 0.074 Uiso 1 1 calc R U . . .
C23 C 0.0403(7) 0.6317(10) 0.9856(7) 0.075(3) Uani 1 1 d . U . . .
H23A H 0.065390 0.607322 1.030275 0.090 Uiso 1 1 calc R U . . .
H23B H 0.031686 0.588693 0.978936 0.090 Uiso 1 1 calc R U . . .
C45 C 0.5068(10) 0.8348(10) 0.5022(9) 0.091(4) Uani 1 1 d . U . . .
H45A H 0.488796 0.787127 0.521838 0.110 Uiso 1 1 calc R U . . .
H45B H 0.522190 0.834915 0.544789 0.110 Uiso 1 1 calc R U . . .
C46 C 0.4383(10) 0.9055(10) 0.4834(9) 0.086(4) Uani 1 1 d . U . . .
H46A H 0.449000 0.951978 0.480948 0.103 Uiso 1 1 calc R U . . .
H46B H 0.384566 0.901015 0.526097 0.103 Uiso 1 1 calc R U . . .
C35 C -0.1704(9) 0.7289(10) 0.8761(7) 0.071(3) Uani 1 1 d . U . . .
H35A H -0.190162 0.689668 0.875373 0.085 Uiso 1 1 calc R U . . .
H35B H -0.220707 0.778584 0.881779 0.085 Uiso 1 1 calc R U . . .
C57 C 0.6023(10) 0.7848(10) 0.1576(9) 0.081(3) Uani 1 1 d . U . . .
H57A H 0.630492 0.818528 0.107191 0.097 Uiso 1 1 calc R U . . .
H57B H 0.619167 0.730971 0.152323 0.097 Uiso 1 1 calc R U . . .
C19 C 0.2534(5) 0.5541(5) 0.5064(4) 0.094(3) Uani 1 1 d D U . . .
C2 C 0.1913(10) 0.4997(9) 0.1542(8) 0.082(3) Uani 1 1 d . U . . .
H2A H 0.223734 0.445766 0.145854 0.098 Uiso 1 1 calc R U . . .
H2B H 0.162194 0.535882 0.111996 0.098 Uiso 1 1 calc R U . . .
C43 C 0.7274(9) 0.7524(9) 0.3869(9) 0.079(3) Uani 1 1 d . U . . .
H43A H 0.771353 0.698109 0.399506 0.094 Uiso 1 1 calc R U . . .
H43B H 0.749864 0.792593 0.381598 0.094 Uiso 1 1 calc R U . . .
C16 C 0.0403(9) 0.7199(9) 0.3647(9) 0.091(4) Uani 1 1 d . U . . .
H16A H 0.001054 0.776531 0.360932 0.109 Uiso 1 1 calc R U . . .
H16B H 0.050090 0.694340 0.417616 0.109 Uiso 1 1 calc R U . . .
C27 C 0.2188(7) 0.6879(7) 0.6405(7) 0.058(3) Uani 1 1 d . U . . .
H27A H 0.262184 0.691958 0.588141 0.070 Uiso 1 1 calc R U . . .
H27B H 0.180384 0.663075 0.643361 0.070 Uiso 1 1 calc R U . . .
C34 C -0.1328(9) 0.6934(10) 0.9429(8) 0.076(3) Uani 1 1 d . U . . .
H34A H -0.095362 0.636474 0.945888 0.091 Uiso 1 1 calc R U . . .
H34B H -0.179995 0.693177 0.992857 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4373(10) 0.4842(10) 0.2873(10) 0.095(4) Uani 1 1 d . U . . .
H10A H 0.479243 0.476561 0.311717 0.114 Uiso 1 1 calc R U . . .
H10B H 0.468256 0.480291 0.232950 0.114 Uiso 1 1 calc R U . . .
C3 C 0.3108(11) 0.5447(11) 0.0760(9) 0.089(3) Uani 1 1 d . U . . .
H3A H 0.284209 0.594499 0.037545 0.107 Uiso 1 1 calc R U . . .
H3B H 0.332642 0.498161 0.056100 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5099(10) 0.8229(10) 0.1759(10) 0.084(3) Uani 1 1 d . U . . .
H58A H 0.481574 0.784106 0.219267 0.101 Uiso 1 1 calc R U . . .
H58B H 0.490540 0.840120 0.128994 0.101 Uiso 1 1 calc R U . . .
C29 C -0.0913(8) 0.8722(7) 0.9295(8) 0.075(3) Uani 1 1 d . U . . .
H29A H -0.124111 0.930599 0.911257 0.090 Uiso 1 1 calc R U . . .
H29B H -0.083974 0.859822 0.981266 0.090 Uiso 1 1 calc R U . . .
C50 C 0.7820(9) 0.8741(9) 0.2420(10) 0.087(4) Uani 1 1 d . U . . .
H50A H 0.818790 0.861197 0.274307 0.104 Uiso 1 1 calc R U . . .
H50B H 0.805336 0.905741 0.187552 0.104 Uiso 1 1 calc R U . . .
C51 C 0.6850(9) 0.9934(9) 0.2825(10) 0.078(3) Uani 1 1 d . U . . .
H51A H 0.690219 1.035635 0.230497 0.093 Uiso 1 1 calc R U . . .
H51B H 0.730115 0.983623 0.304453 0.093 Uiso 1 1 calc R U . . .
C56 C 0.7028(10) 0.7035(9) 0.2357(9) 0.083(3) Uani 1 1 d . U . . .
H56A H 0.754800 0.708682 0.190771 0.100 Uiso 1 1 calc R U . . .
H56B H 0.691868 0.655639 0.241627 0.100 Uiso 1 1 calc R U . . .
C49 C 0.7823(9) 0.7985(9) 0.2416(10) 0.088(4) Uani 1 1 d . U . . .
H49A H 0.772840 0.807998 0.191694 0.106 Uiso 1 1 calc R U . . .
H49B H 0.839407 0.756105 0.244132 0.106 Uiso 1 1 calc R U . . .
C5 C 0.3431(12) 0.6868(9) 0.0853(10) 0.101(4) Uani 1 1 d . U . . .
H5A H 0.289700 0.714879 0.068195 0.121 Uiso 1 1 calc R U . . .
H5B H 0.392892 0.687087 0.037274 0.121 Uiso 1 1 calc R U . . .
C18 C 0.2122(11) 0.7946(9) 0.2118(10) 0.089(3) Uani 1 1 d . U . . .
H18A H 0.186926 0.812473 0.168499 0.107 Uiso 1 1 calc R U . . .
H18B H 0.234115 0.836704 0.202835 0.107 Uiso 1 1 calc R U . . .
C39 C 0.1236(8) 0.8181(9) 0.5831(7) 0.065(3) Uani 1 1 d . U . . .
H39A H 0.091207 0.874348 0.585494 0.078 Uiso 1 1 calc R U . . .
H39B H 0.168256 0.820150 0.531478 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1430(8) 0.7862(8) 0.2894(9) 0.093(4) Uani 1 1 d . U . . .
H17A H 0.164476 0.777904 0.331973 0.111 Uiso 1 1 calc R U . . .
H17B H 0.091606 0.836045 0.286284 0.111 Uiso 1 1 calc R U . . .
C32 C 0.1723(9) 0.8718(9) 0.6866(9) 0.071(3) Uani 1 1 d . U . . .
H32A H 0.211133 0.896486 0.683335 0.085 Uiso 1 1 calc R U . . .
H32B H 0.123883 0.915746 0.665788 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1270(9) 0.8547(10) 0.8264(10) 0.093(3) Uani 1 1 d . U . . .
H31A H 0.154359 0.807102 0.865875 0.112 Uiso 1 1 calc R U . . .
H31B H 0.158303 0.893324 0.804790 0.112 Uiso 1 1 calc R U . . .
C15 C -0.0008(10) 0.6761(10) 0.3561(10) 0.090(4) Uani 1 1 d . U . . .
H15A H -0.049212 0.666173 0.403684 0.108 Uiso 1 1 calc R U . . .
H15B H -0.023698 0.707824 0.309615 0.108 Uiso 1 1 calc R U . . .
C7 C 0.2337(11) 0.3892(9) 0.3019(9) 0.089(3) Uani 1 1 d . U . . .
H7A H 0.266397 0.386367 0.247494 0.107 Uiso 1 1 calc R U . . .
H7B H 0.207648 0.345794 0.329858 0.107 Uiso 1 1 calc R U . . .
C9 C 0.3933(10) 0.4223(10) 0.3352(10) 0.089(3) Uani 1 1 d . U . . .
H9A H 0.435829 0.367378 0.335532 0.106 Uiso 1 1 calc R U . . .
H9B H 0.366139 0.423979 0.390352 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3410(9) 0.9686(9) 0.4087(9) 0.089(4) Uani 1 1 d . U . . .
H47A H 0.322261 1.016741 0.425090 0.106 Uiso 1 1 calc R U . . .
H47B H 0.301943 0.936930 0.445334 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3328(9) 0.6983(9) 0.2649(10) 0.090(3) Uani 1 1 d . U . . .
H12A H 0.356365 0.742025 0.247126 0.109 Uiso 1 1 calc R U . . .
H12B H 0.291466 0.697820 0.317965 0.109 Uiso 1 1 calc R U . . .
C55 C 0.7158(9) 0.6942(9) 0.3090(9) 0.079(3) Uani 1 1 d . U . . .
H55A H 0.669762 0.676591 0.354875 0.095 Uiso 1 1 calc R U . . .
H55B H 0.771973 0.651590 0.314751 0.095 Uiso 1 1 calc R U . . .
C30 C 0.0438(8) 0.8908(9) 0.8656(9) 0.078(3) Uani 1 1 d . U . . .
H30A H 0.023160 0.948883 0.835749 0.093 Uiso 1 1 calc R U . . .
H30B H 0.041553 0.886863 0.918405 0.093 Uiso 1 1 calc R U . . .
C13 C 0.0980(10) 0.4582(10) 0.3741(9) 0.084(3) Uani 1 1 d . U . . .
H13A H 0.123455 0.436628 0.418141 0.101 Uiso 1 1 calc R U . . .
H13B H 0.073044 0.419296 0.380788 0.101 Uiso 1 1 calc R U . . .
C1 C 0.1248(9) 0.4925(10) 0.2344(7) 0.083(3) Uani 1 1 d . U . . .
H1A H 0.099493 0.452001 0.245592 0.100 Uiso 1 1 calc R U . . .
H1B H 0.077714 0.545283 0.233859 0.100 Uiso 1 1 calc R U . . .
C22 C -0.0404(8) 0.6949(7) 1.0009(7) 0.067(3) Uani 1 1 d . U . . .
H22A H -0.031480 0.733801 1.013621 0.081 Uiso 1 1 calc R U . . .
H22B H -0.081389 0.671003 1.048022 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2945(11) 0.3748(10) 0.3432(10) 0.091(3) Uani 1 1 d . U . . .
H8A H 0.263516 0.374505 0.398723 0.109 Uiso 1 1 calc R U . . .
H8B H 0.341468 0.322058 0.342836 0.109 Uiso 1 1 calc R U . . .
C63 C 0.8508(6) 0.8886(5) 0.4559(5) 0.095(3) Uani 1 1 d D U . . .
C11 C 0.4044(11) 0.6201(9) 0.2718(9) 0.094(3) Uani 1 1 d . U . . .
H11A H 0.452355 0.622857 0.222366 0.113 Uiso 1 1 calc R U . . .
H11B H 0.426517 0.606613 0.315857 0.113 Uiso 1 1 calc R U . . .
C48 C 0.3375(9) 0.9945(10) 0.3256(7) 0.083(4) Uani 1 1 d . U . . .
H48A H 0.283823 1.041034 0.319318 0.099 Uiso 1 1 calc R U . . .
H48B H 0.334215 0.949489 0.317557 0.099 Uiso 1 1 calc R U . . .
C38 C 0.0629(8) 0.7828(9) 0.5885(7) 0.067(3) Uani 1 1 d . U . . .
H38A H 0.025978 0.822234 0.552959 0.080 Uiso 1 1 calc R U . . .
H38B H 0.096004 0.733120 0.571995 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4135(10) 1.0930(9) 0.2621(9) 0.090(4) Uani 1 1 d . U . . .
H54A H 0.436346 1.123471 0.206780 0.108 Uiso 1 1 calc R U . . .
H54B H 0.352762 1.126244 0.281022 0.108 Uiso 1 1 calc R U . . .
C28 C -0.1389(9) 0.8209(9) 0.9365(9) 0.075(3) Uani 1 1 d . U . . .
H28A H -0.185977 0.817797 0.986560 0.090 Uiso 1 1 calc R U . . .
H28B H -0.165051 0.846984 0.892320 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3806(11) 0.5523(9) 0.0868(10) 0.099(4) Uani 1 1 d . U . . .
H4A H 0.414690 0.498563 0.115428 0.119 Uiso 1 1 calc R U . . .
H4B H 0.419463 0.571579 0.034510 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3428(11) 0.7305(10) 0.1280(9) 0.099(4) Uani 1 1 d . U . . .
H6A H 0.324833 0.789084 0.098911 0.119 Uiso 1 1 calc R U . . .
H6B H 0.402371 0.713747 0.130047 0.119 Uiso 1 1 calc R U . . .
C25 C 0.2374(9) 0.5973(9) 0.8420(7) 0.083(4) Uani 1 1 d . U . . .
H25A H 0.240636 0.541183 0.854573 0.100 Uiso 1 1 calc R U . . .
H25B H 0.296641 0.597146 0.828161 0.100 Uiso 1 1 calc R U . . .
C14 C 0.0283(9) 0.5387(10) 0.3763(8) 0.088(3) Uani 1 1 d . U . . .
H14A H -0.009153 0.551793 0.344509 0.105 Uiso 1 1 calc R U . . .
H14B H -0.007978 0.535489 0.431446 0.105 Uiso 1 1 calc R U . . .
C41 C -0.1037(5) 1.0219(5) 0.6234(6) 0.096(3) Uani 1 1 d D U . . .
C52 C 0.5986(10) 1.0186(9) 0.3365(10) 0.081(3) Uani 1 1 d . U . . .
H52A H 0.596932 0.980226 0.390478 0.097 Uiso 1 1 calc R U . . .
H52B H 0.584968 1.073189 0.338456 0.097 Uiso 1 1 calc R U . . .
C20 C 0.0397(6) 0.8325(6) 0.1090(5) 0.115(4) Uani 1 1 d D U . . .
C21 C 0.5993(6) 0.7150(7) -0.0338(7) 0.173(5) Uani 1 1 d D U . . .
C24 C 0.1853(8) 0.6249(10) 0.9079(8) 0.105(4) Uani 1 1 d . U . . .
H24A H 0.209184 0.661246 0.908193 0.125 Uiso 1 1 calc R U . . .
H24B H 0.191398 0.577442 0.955659 0.125 Uiso 1 1 calc R U . . .
C40 C 0.1026(5) 0.4921(5) 0.7721(6) 0.114(3) Uani 1 1 d D U . . .
C59 C 0.4143(10) 0.9574(10) 0.1737(8) 0.089(3) Uani 1 1 d . U . . .
H59A H 0.360861 0.943630 0.205371 0.106 Uiso 1 1 calc R U . . .
H59B H 0.423051 0.966493 0.117551 0.106 Uiso 1 1 calc R U . . .
C61 C 0.4784(6) 0.6407(6) 0.4531(6) 0.137(4) Uani 1 1 d D U . . .
C60 C 0.4059(10) 1.0327(9) 0.1841(9) 0.089(4) Uani 1 1 d . U . . .
H60A H 0.451221 1.054523 0.141665 0.107 Uiso 1 1 calc R U . . .
H60B H 0.349066 1.074065 0.178367 0.107 Uiso 1 1 calc R U . . .
C53 C 0.4610(10) 1.0855(9) 0.3079(10) 0.099(4) Uani 1 1 d . U . . .
H53A H 0.475344 1.135481 0.287153 0.119 Uiso 1 1 calc R U . . .
H53B H 0.423811 1.081120 0.362877 0.119 Uiso 1 1 calc R U . . .
F18B F 0.6819(10) 0.2746(11) 0.1122(12) 0.114(4) Uani 0.522(14) 1 d D U P B 2
C62A C 0.7056(9) 1.0480(8) 0.0369(7) 0.121(4) Uani 0.604(8) 1 d D U P A 1
F17B F 0.5456(11) 0.3367(9) 0.1279(12) 0.113(4) Uani 0.522(14) 1 d D U P B 2
C42A C 0.5742(11) 0.2898(10) 0.1612(9) 0.103(3) Uani 0.478(14) 1 d D U P B 1
F16A F 0.5640(13) 0.2382(10) 0.1415(13) 0.100(3) Uani 0.478(14) 1 d D U P B 1
F18A F 0.6377(12) 0.3150(13) 0.1034(12) 0.120(4) Uani 0.478(14) 1 d D U P B 1
F17A F 0.5019(12) 0.3539(10) 0.1619(12) 0.112(4) Uani 0.478(14) 1 d D U P B 1
F16B F 0.5977(12) 0.2076(9) 0.1506(12) 0.100(4) Uani 0.522(14) 1 d D U P B 2
C42B C 0.6043(10) 0.2692(9) 0.1579(8) 0.102(3) Uani 0.522(14) 1 d D U P B 2
S8B S 0.6782(14) 0.9835(15) 0.0813(14) 0.104(4) Uani 0.396(8) 1 d . U P A 2
O42B O 0.760(2) 0.914(2) 0.074(2) 0.106(6) Uani 0.396(8) 1 d . U P A 2
O41A O 0.5907(15) 1.0013(15) 0.0313(12) 0.124(4) Uani 0.604(8) 1 d . U P A 1
C62B C 0.6396(12) 1.0189(11) 0.0077(10) 0.119(4) Uani 0.396(8) 1 d D U P A 2
F24B F 0.6911(12) 1.0453(13) -0.0630(13) 0.127(6) Uani 0.396(8) 1 d D U P A 2
F23B F 0.5609(13) 1.0743(12) 0.0117(14) 0.135(6) Uani 0.396(8) 1 d D U P A 2
F22B F 0.6352(15) 0.9513(11) 0.0107(13) 0.118(4) Uani 0.396(8) 1 d D U P A 2
O41B O 0.696(2) 1.071(2) 0.0669(19) 0.124(4) Uani 0.396(8) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Np2 O17 2.635(8) . ?
Np2 O21 2.643(8) . ?
Np2 O18 2.646(8) . ?
Np2 O20 2.633(8) . ?
Np2 O16 2.578(8) . ?
Np2 O22 2.442(8) . ?
Np2 O25 2.512(8) . ?
Np2 O19 2.576(9) . ?
Np2 N3 2.738(10) . ?
Np2 N4 2.755(9) . ?
Np1 O1 2.653(8) . ?
Np1 O7 2.456(7) . ?
Np1 O4 2.641(9) . ?
Np1 O6 2.614(9) . ?
Np1 O3 2.640(10) . ?
Np1 O5 2.640(9) . ?
Np1 O10 2.481(8) . ?
Np1 O2 2.605(10) . ?
Np1 N1 2.772(12) . ?
Np1 N2 2.774(12) . ?
Np3 O31 2.633(9) . ?
Np3 O32 2.608(9) . ?
Np3 O35 2.619(9) . ?
Np3 O37 2.484(9) . ?
Np3 O34 2.570(9) . ?
Np3 O33 2.660(9) . ?
Np3 O36 2.622(9) . ?
Np3 N6 2.772(11) . ?
Np3 O40 2.426(9) . ?
Np3 N5 2.734(11) . ?
S9 O45 1.425(10) . ?
S9 O43 1.426(11) . ?
S9 O44 1.398(10) . ?
S9 C63 1.806(11) . ?
S6 O29 1.418(11) . ?
S6 O30 1.438(10) . ?
S6 O28 1.429(11) . ?
S6 C42A 1.833(16) . ?
S6 C42B 1.767(15) . ?
S1 O7 1.438(8) . ?
S1 O9 1.456(11) . ?
S1 O8 1.406(12) . ?
S1 C19 1.792(10) . ?
S5 O25 1.437(8) . ?
S5 O26 1.442(11) . ?
S5 O27 1.416(11) . ?
S5 C41 1.799(10) . ?
S2 O11 1.413(11) . ?
S2 O10 1.454(9) . ?
S2 O12 1.424(10) . ?
S2 C20 1.780(11) . ?
S4 O22 1.442(9) . ?
S4 O24 1.421(10) . ?
S4 O23 1.557(11) . ?
S4 C40 1.702(11) . ?
S7 O37 1.446(9) . ?
S7 O39 1.359(12) . ?
S7 O38 1.442(12) . ?
S7 C61 1.745(12) . ?
S3 O13 1.464(16) . ?
S3 O15 1.387(13) . ?
S3 O14 1.383(14) . ?
S3 C21 1.751(13) . ?
S8A O40 1.433(17) . ?
S8A O42A 1.35(3) . ?
S8A C62A 1.82(2) . ?
S8A O41A 1.54(3) . ?
F25 C63 1.333(5) . ?
F14 C41 1.332(5) . ?
F26 C63 1.334(5) . ?
F15 C41 1.333(5) . ?
F10 C40 1.333(5) . ?
O17 C26 1.444(14) . ?
O17 C25 1.448(14) . ?
F1 C19 1.332(5) . ?
O31 C44 1.397(16) . ?
O31 C45 1.458(16) . ?
O1 C2 1.431(16) . ?
O1 C3 1.424(17) . ?
F2 C19 1.330(5) . ?
F12 C40 1.336(5) . ?
O32 C46 1.410(16) . ?
O32 C47 1.398(16) . ?
F11 C40 1.333(5) . ?
O21 C37 1.463(14) . ?
O21 C38 1.390(14) . ?
O18 C29 1.417(14) . ?
O18 C30 1.411(15) . ?
F27 C63 1.332(5) . ?
O35 C57 1.445(15) . ?
O35 C56 1.455(15) . ?
F5 C20 1.332(5) . ?
O20 C36 1.438(14) . ?
O20 C35 1.424(14) . ?
F3 C19 1.332(5) . ?
O16 C23 1.418(15) . ?
O16 C24 1.406(14) . ?
O4 C10 1.413(17) . ?
O4 C11 1.440(18) . ?
O6 C16 1.437(15) . ?
O6 C17 1.388(16) . ?
O3 C9 1.422(17) . ?
O3 C8 1.432(18) . ?
O5 C15 1.422(17) . ?
O5 C14 1.425(17) . ?
F4 C20 1.332(5) . ?
O34 C52 1.439(16) . ?
O34 C53 1.375(17) . ?
F19 C61 1.333(5) . ?
O33 C50 1.456(17) . ?
O33 C51 1.413(16) . ?
F6 C20 1.332(5) . ?
O19 C32 1.408(15) . ?
O19 C31 1.379(16) . ?
F13 C41 1.333(5) . ?
O2 C5 1.388(17) . ?
O2 C4 1.412(16) . ?
F8 C21 1.335(5) . ?
O36 C58 1.443(17) . ?
O36 C59 1.435(16) . ?
F21 C61 1.333(5) . ?
F20 C61 1.333(5) . ?
F7 C21 1.331(5) . ?
F9 C21 1.334(5) . ?
N1 C7 1.446(18) . ?
N1 C13 1.465(18) . ?
N1 C1 1.518(17) . ?
N3 C34 1.517(17) . ?
N3 C22 1.478(16) . ?
N3 C28 1.452(17) . ?
N4 C33 1.481(14) . ?
N4 C27 1.475(15) . ?
N4 C39 1.508(14) . ?
N6 C48 1.517(17) . ?
N6 C54 1.455(17) . ?
N6 C60 1.483(17) . ?
O40 S8B 1.46(2) . ?
F23A C62A 1.332(5) . ?
N5 C43 1.512(17) . ?
N5 C49 1.473(18) . ?
N5 C55 1.469(18) . ?
N2 C18 1.475(19) . ?
N2 C12 1.492(18) . ?
N2 C6 1.479(19) . ?
F24A C62A 1.333(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.494(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.457(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.478(19) . ?
F22A C62A 1.332(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.502(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.431(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.40(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.485(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.439(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.46(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.49(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.45(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.530(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.48(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.469(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.48(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.43(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.506(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.495(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.370(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.50(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.502(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.475(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.50(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.42(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.399(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.50(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
F18B C42B 1.333(5) . ?
F17B C42B 1.333(5) . ?
C42A F16A 1.333(5) . ?
C42A F18A 1.333(5) . ?
C42A F17A 1.333(5) . ?
F16B C42B 1.333(5) . ?
S8B O42B 1.49(4) . ?
S8B C62B 1.61(3) . ?
S8B O41B 1.77(4) . ?
C62B F24B 1.332(5) . ?
C62B F23B 1.332(5) . ?
C62B F22B 1.332(5) . ?

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
O17 Np2 O21 100.8(3) . . ?
O17 Np2 O18 117.8(3) . . ?
O17 Np2 N3 121.4(3) . . ?
O17 Np2 N4 58.7(3) . . ?
O21 Np2 O18 134.9(3) . . ?
O21 Np2 N3 120.8(3) . . ?
O21 Np2 N4 60.9(3) . . ?
O18 Np2 N3 58.0(3) . . ?
O18 Np2 N4 119.9(3) . . ?
O20 Np2 O17 134.2(3) . . ?
O20 Np2 O21 60.1(3) . . ?
O20 Np2 O18 101.5(3) . . ?
O20 Np2 N3 60.7(3) . . ?
O20 Np2 N4 121.0(3) . . ?
O16 Np2 O17 61.1(3) . . ?
O16 Np2 O21 150.4(3) . . ?
O16 Np2 O18 73.7(3) . . ?
O16 Np2 O20 114.1(3) . . ?
O16 Np2 N3 62.8(3) . . ?
O16 Np2 N4 116.5(3) . . ?
O22 Np2 O17 66.4(3) . . ?
O22 Np2 O21 74.2(3) . . ?
O22 Np2 O18 141.1(3) . . ?
O22 Np2 O20 68.3(3) . . ?
O22 Np2 O16 77.0(3) . . ?
O22 Np2 O25 137.5(3) . . ?
O22 Np2 O19 139.0(3) . . ?
O22 Np2 N3 86.1(4) . . ?
O22 Np2 N4 95.8(3) . . ?
O25 Np2 O17 137.6(3) . . ?
O25 Np2 O21 67.5(3) . . ?
O25 Np2 O18 68.2(3) . . ?
O25 Np2 O20 77.0(3) . . ?
O25 Np2 O16 141.8(3) . . ?
O25 Np2 O19 76.9(3) . . ?
O25 Np2 N3 97.9(3) . . ?
O25 Np2 N4 81.4(3) . . ?
O19 Np2 O17 72.6(3) . . ?
O19 Np2 O21 116.2(3) . . ?
O19 Np2 O18 60.5(3) . . ?
O19 Np2 O20 152.5(3) . . ?
O19 Np2 O16 82.2(3) . . ?
O19 Np2 N3 115.0(3) . . ?
O19 Np2 N4 62.9(3) . . ?
N3 Np2 N4 177.8(3) . . ?
O1 Np1 N1 58.8(3) . . ?
O1 Np1 N2 116.4(3) . . ?
O7 Np1 O1 142.6(3) . . ?
O7 Np1 O4 68.5(3) . . ?
O7 Np1 O6 73.0(3) . . ?
O7 Np1 O3 73.7(3) . . ?
O7 Np1 O5 68.6(3) . . ?
O7 Np1 O10 137.2(3) . . ?
O7 Np1 O2 136.9(3) . . ?
O7 Np1 N1 87.7(3) . . ?
O7 Np1 N2 97.5(3) . . ?
O4 Np1 O1 113.0(3) . . ?
O4 Np1 N1 121.1(4) . . ?
O4 Np1 N2 61.5(4) . . ?
O6 Np1 O1 136.3(3) . . ?
O6 Np1 O4 103.2(3) . . ?
O6 Np1 O3 146.4(3) . . ?
O6 Np1 O5 60.4(3) . . ?
O6 Np1 N1 120.5(4) . . ?
O6 Np1 N2 61.3(4) . . ?
O3 Np1 O1 75.8(3) . . ?
O3 Np1 O4 60.0(3) . . ?
O3 Np1 N1 61.9(4) . . ?
O3 Np1 N2 119.8(4) . . ?
O5 Np1 O1 103.0(3) . . ?
O5 Np1 O4 137.0(3) . . ?
O5 Np1 O3 110.2(3) . . ?
O5 Np1 N1 60.1(4) . . ?
O5 Np1 N2 121.6(4) . . ?
O10 Np1 O1 68.8(3) . . ?
O10 Np1 O4 137.3(3) . . ?
O10 Np1 O6 68.1(3) . . ?
O10 Np1 O3 144.6(3) . . ?
O10 Np1 O5 77.0(3) . . ?
O10 Np1 O2 78.9(3) . . ?
O10 Np1 N1 96.9(3) . . ?
O10 Np1 N2 79.1(3) . . ?
O2 Np1 O1 59.3(3) . . ?
O2 Np1 O4 68.5(3) . . ?
O2 Np1 O6 117.7(3) . . ?
O2 Np1 O3 84.8(4) . . ?
O2 Np1 O5 154.3(3) . . ?
O2 Np1 N1 114.6(4) . . ?
O2 Np1 N2 61.5(4) . . ?
N1 Np1 N2 174.8(4) . . ?
O31 Np3 O33 73.8(3) . . ?
O31 Np3 N6 119.7(3) . . ?
O31 Np3 N5 63.5(3) . . ?
O32 Np3 O31 61.3(3) . . ?
O32 Np3 O35 135.3(3) . . ?
O32 Np3 O33 114.7(3) . . ?
O32 Np3 O36 101.6(3) . . ?
O32 Np3 N6 61.2(3) . . ?
O32 Np3 N5 123.6(3) . . ?
O35 Np3 O31 112.4(3) . . ?
O35 Np3 O33 103.7(3) . . ?
O35 Np3 O36 59.1(3) . . ?
O35 Np3 N6 120.3(3) . . ?
O35 Np3 N5 60.7(3) . . ?
O37 Np3 O31 72.6(3) . . ?
O37 Np3 O32 67.8(3) . . ?
O37 Np3 O35 68.4(3) . . ?
O37 Np3 O34 135.7(3) . . ?
O37 Np3 O33 138.5(3) . . ?
O37 Np3 O36 75.9(3) . . ?
O37 Np3 N6 101.0(3) . . ?
O37 Np3 N5 85.8(3) . . ?
O34 Np3 O31 81.2(3) . . ?
O34 Np3 O32 68.4(3) . . ?
O34 Np3 O35 155.8(3) . . ?
O34 Np3 O33 59.6(3) . . ?
O34 Np3 O36 119.4(3) . . ?
O34 Np3 N6 62.3(4) . . ?
O34 Np3 N5 113.6(3) . . ?
O33 Np3 N6 116.6(3) . . ?
O33 Np3 N5 57.5(3) . . ?
O36 Np3 O31 148.1(3) . . ?
O36 Np3 O33 136.8(3) . . ?
O36 Np3 N6 61.4(3) . . ?
O36 Np3 N5 119.7(3) . . ?
O40 Np3 O31 141.8(3) . . ?
O40 Np3 O32 135.2(3) . . ?
O40 Np3 O35 79.3(3) . . ?
O40 Np3 O37 141.6(3) . . ?
O40 Np3 O34 78.1(3) . . ?
O40 Np3 O33 68.1(3) . . ?
O40 Np3 O36 69.8(3) . . ?
O40 Np3 N6 77.4(3) . . ?
O40 Np3 N5 96.4(4) . . ?
N5 Np3 N6 173.0(4) . . ?
O45 S9 O43 115.3(7) . . ?
O45 S9 C63 102.8(5) . . ?
O43 S9 C63 103.1(6) . . ?
O44 S9 O45 112.7(7) . . ?
O44 S9 O43 115.8(7) . . ?
O44 S9 C63 105.2(6) . . ?
O29 S6 O30 115.1(6) . . ?
O29 S6 O28 113.3(7) . . ?
O29 S6 C42A 98.1(7) . . ?
O29 S6 C42B 109.1(7) . . ?
O30 S6 C42A 100.8(7) . . ?
O30 S6 C42B 105.3(7) . . ?
O28 S6 O30 114.9(7) . . ?
O28 S6 C42A 112.7(7) . . ?
O28 S6 C42B 97.2(7) . . ?
O7 S1 O9 114.3(6) . . ?
O7 S1 C19 101.5(5) . . ?
O9 S1 C19 103.3(6) . . ?
O8 S1 O7 113.2(6) . . ?
O8 S1 O9 116.6(7) . . ?
O8 S1 C19 105.6(6) . . ?
O25 S5 O26 113.8(6) . . ?
O25 S5 C41 102.2(5) . . ?
O26 S5 C41 105.7(5) . . ?
O27 S5 O25 113.7(6) . . ?
O27 S5 O26 115.6(8) . . ?
O27 S5 C41 104.1(6) . . ?
O11 S2 O10 114.8(6) . . ?
O11 S2 O12 114.8(7) . . ?
O11 S2 C20 103.2(6) . . ?
O10 S2 C20 103.7(5) . . ?
O12 S2 O10 114.6(6) . . ?
O12 S2 C20 103.7(6) . . ?
O22 S4 O23 111.2(6) . . ?
O22 S4 C40 104.8(5) . . ?
O24 S4 O22 118.6(6) . . ?
O24 S4 O23 116.8(7) . . ?
O24 S4 C40 107.1(5) . . ?
O23 S4 C40 94.6(6) . . ?
O37 S7 C61 103.7(5) . . ?
O39 S7 O37 115.7(7) . . ?
O39 S7 O38 115.0(8) . . ?
O39 S7 C61 107.1(7) . . ?
O38 S7 O37 114.3(7) . . ?
O38 S7 C61 98.4(7) . . ?
O13 S3 C21 101.6(8) . . ?
O15 S3 O13 106.8(9) . . ?
O15 S3 C21 102.9(8) . . ?
O14 S3 O13 108.1(11) . . ?
O14 S3 O15 129.0(11) . . ?
O14 S3 C21 105.2(8) . . ?
O40 S8A C62A 106.0(10) . . ?
O40 S8A O41A 109.2(12) . . ?
O42A S8A O40 113.8(15) . . ?
O42A S8A C62A 102.6(13) . . ?
O42A S8A O41A 117.8(17) . . ?
O41A S8A C62A 106.4(13) . . ?
C26 O17 Np2 126.6(6) . . ?
C26 O17 C25 110.4(9) . . ?
C25 O17 Np2 123.0(7) . . ?
C44 O31 Np3 119.6(8) . . ?
C44 O31 C45 109.5(11) . . ?
C45 O31 Np3 119.1(8) . . ?
C2 O1 Np1 123.9(8) . . ?
C3 O1 Np1 123.4(9) . . ?
C3 O1 C2 111.5(10) . . ?
C46 O32 Np3 120.0(9) . . ?
C47 O32 Np3 126.9(8) . . ?
C47 O32 C46 111.9(11) . . ?
C37 O21 Np2 120.6(7) . . ?
C38 O21 Np2 126.3(7) . . ?
C38 O21 C37 112.9(9) . . ?
C29 O18 Np2 125.9(8) . . ?
C30 O18 Np2 121.7(7) . . ?
C30 O18 C29 112.4(9) . . ?
S1 O7 Np1 168.1(6) . . ?
C57 O35 Np3 123.0(8) . . ?
C57 O35 C56 112.0(11) . . ?
C56 O35 Np3 124.7(8) . . ?
C36 O20 Np2 122.3(7) . . ?
C35 O20 Np2 126.7(7) . . ?
C35 O20 C36 110.7(9) . . ?
C23 O16 Np2 118.6(7) . . ?
C24 O16 Np2 120.2(8) . . ?
C24 O16 C23 115.7(10) . . ?
S4 O22 Np2 160.7(6) . . ?
C10 O4 Np1 121.1(10) . . ?
C10 O4 C11 110.1(12) . . ?
C11 O4 Np1 125.0(8) . . ?
C16 O6 Np1 120.0(8) . . ?
C17 O6 Np1 125.9(8) . . ?
C17 O6 C16 112.7(10) . . ?
C9 O3 Np1 118.6(9) . . ?
C9 O3 C8 107.0(12) . . ?
C8 O3 Np1 119.9(9) . . ?
S7 O37 Np3 154.0(6) . . ?
C15 O5 Np1 122.2(9) . . ?
C15 O5 C14 111.8(11) . . ?
C14 O5 Np1 125.3(8) . . ?
C52 O34 Np3 116.8(8) . . ?
C53 O34 Np3 123.9(9) . . ?
C53 O34 C52 118.0(12) . . ?
S5 O25 Np2 149.0(6) . . ?
S2 O10 Np1 157.7(6) . . ?
C50 O33 Np3 121.6(9) . . ?
C51 O33 Np3 123.0(8) . . ?
C51 O33 C50 114.3(11) . . ?
C32 O19 Np2 116.8(8) . . ?
C31 O19 Np2 116.4(9) . . ?
C31 O19 C32 120.5(12) . . ?
C5 O2 Np1 114.8(9) . . ?
C5 O2 C4 116.2(11) . . ?
C4 O2 Np1 118.9(9) . . ?
C58 O36 Np3 121.9(8) . . ?
C59 O36 Np3 125.9(8) . . ?
C59 O36 C58 111.8(11) . . ?
C7 N1 Np1 112.8(10) . . ?
C7 N1 C13 107.9(13) . . ?
C7 N1 C1 110.7(12) . . ?
C13 N1 Np1 113.0(9) . . ?
C13 N1 C1 107.2(12) . . ?
C1 N1 Np1 105.1(9) . . ?
C34 N3 Np2 109.8(7) . . ?
C22 N3 Np2 111.7(7) . . ?
C22 N3 C34 107.3(10) . . ?
C28 N3 Np2 107.7(8) . . ?
C28 N3 C34 107.0(11) . . ?
C28 N3 C22 113.2(11) . . ?
C33 N4 Np2 113.5(7) . . ?
C33 N4 C39 106.9(9) . . ?
C27 N4 Np2 106.9(7) . . ?
C27 N4 C33 112.6(9) . . ?
C27 N4 C39 107.9(9) . . ?
C39 N4 Np2 108.8(7) . . ?
C48 N6 Np3 105.5(8) . . ?
C54 N6 Np3 112.7(9) . . ?
C54 N6 C48 111.3(12) . . ?
C54 N6 C60 108.3(11) . . ?
C60 N6 Np3 110.8(8) . . ?
C60 N6 C48 108.3(12) . . ?
S8A O40 Np3 151.2(9) . . ?
S8B O40 Np3 157.7(12) . . ?
C43 N5 Np3 111.9(8) . . ?
C49 N5 Np3 107.1(8) . . ?
C49 N5 C43 111.6(12) . . ?
C55 N5 Np3 108.8(8) . . ?
C55 N5 C43 106.4(12) . . ?
C55 N5 C49 111.0(12) . . ?
C18 N2 Np1 110.7(9) . . ?
C18 N2 C12 109.2(12) . . ?
C18 N2 C6 107.1(13) . . ?
C12 N2 Np1 106.7(9) . . ?
C6 N2 Np1 113.8(10) . . ?
C6 N2 C12 109.2(12) . . ?
O17 C26 H26A 110.6 . . ?
O17 C26 H26B 110.6 . . ?
O17 C26 C27 105.6(9) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
O20 C36 H36A 110.0 . . ?
O20 C36 H36B 110.0 . . ?
O20 C36 C37 108.3(11) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O21 C37 H37A 109.7 . . ?
O21 C37 H37B 109.7 . . ?
C36 C37 O21 109.6(11) . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O31 C44 H44A 109.7 . . ?
O31 C44 H44B 109.7 . . ?
O31 C44 C43 109.8(12) . . ?
H44A C44 H44B 108.2 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
N4 C33 H33A 109.3 . . ?
N4 C33 H33B 109.3 . . ?
N4 C33 C32 111.5(10) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
O16 C23 H23A 110.1 . . ?
O16 C23 H23B 110.1 . . ?
O16 C23 C22 107.9(12) . . ?
H23A C23 H23B 108.4 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
O31 C45 H45A 109.4 . . ?
O31 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 O31 111.1(13) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
O32 C46 H46A 108.9 . . ?
O32 C46 H46B 108.9 . . ?
C45 C46 O32 113.5(13) . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
O20 C35 H35A 110.1 . . ?
O20 C35 H35B 110.1 . . ?
O20 C35 C34 108.1(10) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
O35 C57 H57A 110.2 . . ?
O35 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 O35 107.5(12) . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
F1 C19 S1 110.7(6) . . ?
F2 C19 S1 112.2(6) . . ?
F2 C19 F1 107.4(5) . . ?
F2 C19 F3 107.4(5) . . ?
F3 C19 S1 111.6(7) . . ?
F3 C19 F1 107.1(5) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
O1 C2 C1 108.5(11) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
N5 C43 H43A 108.9 . . ?
N5 C43 H43B 108.9 . . ?
C44 C43 N5 113.2(12) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
O6 C16 H16A 109.3 . . ?
O6 C16 H16B 109.3 . . ?
O6 C16 C15 111.8(13) . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
N4 C27 C26 112.3(10) . . ?
N4 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
N3 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C35 C34 N3 112.6(12) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
O4 C10 H10A 110.7 . . ?
O4 C10 H10B 110.7 . . ?
O4 C10 C9 105.2(13) . . ?
H10A C10 H10B 108.8 . . ?
C9 C10 H10A 110.7 . . ?
C9 C10 H10B 110.7 . . ?
O1 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
O1 C3 C4 106.4(12) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
O36 C58 H58A 110.0 . . ?
O36 C58 H58B 110.0 . . ?
C57 C58 O36 108.4(13) . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O18 C29 H29A 110.5 . . ?
O18 C29 H29B 110.5 . . ?
O18 C29 C28 106.4(10) . . ?
H29A C29 H29B 108.6 . . ?
C28 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
O33 C50 H50A 109.9 . . ?
O33 C50 H50B 109.9 . . ?
O33 C50 C49 108.8(12) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
O33 C51 H51A 110.6 . . ?
O33 C51 H51B 110.6 . . ?
O33 C51 C52 105.7(12) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.6 . . ?
C52 C51 H51B 110.6 . . ?
O35 C56 H56A 110.2 . . ?
O35 C56 H56B 110.2 . . ?
O35 C56 C55 107.4(11) . . ?
H56A C56 H56B 108.5 . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
N5 C49 C50 111.2(14) . . ?
N5 C49 H49A 109.4 . . ?
N5 C49 H49B 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
O2 C5 H5A 109.0 . . ?
O2 C5 H5B 109.0 . . ?
O2 C5 C6 112.7(14) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
N2 C18 C17 112.1(13) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
N4 C39 H39A 109.1 . . ?
N4 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C38 C39 N4 112.5(10) . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
O6 C17 C18 108.0(12) . . ?
O6 C17 H17A 110.1 . . ?
O6 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O19 C32 C33 108.6(11) . . ?
O19 C32 H32A 110.0 . . ?
O19 C32 H32B 110.0 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
O19 C31 H31A 107.7 . . ?
O19 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C30 C31 O19 118.5(15) . . ?
C30 C31 H31A 107.7 . . ?
C30 C31 H31B 107.7 . . ?
O5 C15 C16 106.7(13) . . ?
O5 C15 H15A 110.4 . . ?
O5 C15 H15B 110.4 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 112.2(13) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
O3 C9 C10 108.4(13) . . ?
O3 C9 H9A 110.0 . . ?
O3 C9 H9B 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O32 C47 H47A 110.1 . . ?
O32 C47 H47B 110.1 . . ?
O32 C47 C48 108.2(11) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.1 . . ?
C48 C47 H47B 110.1 . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C11 C12 N2 114.7(13) . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
N5 C55 C56 112.0(13) . . ?
N5 C55 H55A 109.2 . . ?
N5 C55 H55B 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O18 C30 H30A 109.8 . . ?
O18 C30 H30B 109.8 . . ?
C31 C30 O18 109.4(11) . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.2(13) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 N1 110.9(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
N3 C22 H22A 108.7 . . ?
N3 C22 H22B 108.7 . . ?
C23 C22 N3 114.4(11) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O3 C8 C7 106.7(13) . . ?
O3 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
F25 C63 S9 110.1(7) . . ?
F25 C63 F26 107.0(5) . . ?
F26 C63 S9 112.2(7) . . ?
F27 C63 S9 112.5(7) . . ?
F27 C63 F25 107.5(5) . . ?
F27 C63 F26 107.2(5) . . ?
O4 C11 C12 107.0(12) . . ?
O4 C11 H11A 110.3 . . ?
O4 C11 H11B 110.3 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N6 C48 H48A 108.5 . . ?
N6 C48 H48B 108.5 . . ?
C47 C48 N6 115.0(12) . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
O21 C38 C39 108.7(10) . . ?
O21 C38 H38A 109.9 . . ?
O21 C38 H38B 109.9 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N6 C54 H54A 108.0 . . ?
N6 C54 H54B 108.0 . . ?
H54A C54 H54B 107.2 . . ?
C53 C54 N6 117.4(14) . . ?
C53 C54 H54A 108.0 . . ?
C53 C54 H54B 108.0 . . ?
N3 C28 C29 110.8(11) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O2 C4 C3 111.0(14) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C5 C6 N2 113.8(14) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O17 C25 H25A 109.7 . . ?
O17 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 O17 109.8(10) . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
O5 C14 C13 111.2(12) . . ?
O5 C14 H14A 109.4 . . ?
O5 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
F14 C41 S5 111.4(7) . . ?
F14 C41 F15 107.1(5) . . ?
F14 C41 F13 107.5(5) . . ?
F15 C41 S5 111.6(6) . . ?
F15 C41 F13 107.3(5) . . ?
F13 C41 S5 111.7(7) . . ?
O34 C52 C51 108.9(13) . . ?
O34 C52 H52A 109.9 . . ?
O34 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
F5 C20 S2 111.6(7) . . ?
F4 C20 S2 111.6(7) . . ?
F4 C20 F5 107.3(5) . . ?
F4 C20 F6 107.4(5) . . ?
F6 C20 S2 111.3(7) . . ?
F6 C20 F5 107.4(5) . . ?
F8 C21 S3 107.0(9) . . ?
F7 C21 S3 114.0(9) . . ?
F7 C21 F8 107.2(5) . . ?
F7 C21 F9 107.3(5) . . ?
F9 C21 S3 113.9(9) . . ?
F9 C21 F8 107.0(5) . . ?
O16 C24 H24A 107.6 . . ?
O16 C24 H24B 107.6 . . ?
C25 C24 O16 118.7(12) . . ?
C25 C24 H24A 107.6 . . ?
C25 C24 H24B 107.6 . . ?
H24A C24 H24B 107.1 . . ?
F10 C40 S4 114.0(7) . . ?
F10 C40 F12 107.5(5) . . ?
F10 C40 F11 107.5(5) . . ?
F12 C40 S4 105.6(7) . . ?
F11 C40 S4 114.5(7) . . ?
F11 C40 F12 107.3(5) . . ?
O36 C59 H59A 109.9 . . ?
O36 C59 H59B 109.9 . . ?
O36 C59 C60 108.8(12) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
F19 C61 S7 113.9(8) . . ?
F19 C61 F21 107.1(5) . . ?
F19 C61 F20 107.3(5) . . ?
F21 C61 S7 111.9(8) . . ?
F20 C61 S7 109.1(8) . . ?
F20 C61 F21 107.2(5) . . ?
N6 C60 C59 113.0(13) . . ?
N6 C60 H60A 109.0 . . ?
N6 C60 H60B 109.0 . . ?
C59 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
O34 C53 C54 114.4(15) . . ?
O34 C53 H53A 108.7 . . ?
O34 C53 H53B 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
F23A C62A S8A 115.3(12) . . ?
F23A C62A F24A 107.3(5) . . ?
F24A C62A S8A 108.4(12) . . ?
F22A C62A S8A 110.9(12) . . ?
F22A C62A F23A 107.3(5) . . ?
F22A C62A F24A 107.4(5) . . ?
F16A C42A S6 113.8(12) . . ?
F18A C42A S6 112.2(12) . . ?
F18A C42A F16A 107.3(5) . . ?
F18A C42A F17A 107.3(5) . . ?
F17A C42A S6 108.9(12) . . ?
F17A C42A F16A 107.1(5) . . ?
F18B C42B S6 111.1(12) . . ?
F18B C42B F17B 107.2(5) . . ?
F18B C42B F16B 107.3(5) . . ?
F17B C42B S6 115.5(12) . . ?
F17B C42B F16B 107.3(5) . . ?
F16B C42B S6 108.0(11) . . ?
O40 S8B O42B 111(2) . . ?
O40 S8B C62B 112.2(15) . . ?
O40 S8B O41B 110.6(18) . . ?
O42B S8B C62B 113(2) . . ?
O42B S8B O41B 112(2) . . ?
C62B S8B O41B 97.7(19) . . ?
F24B C62B S8B 115.7(18) . . ?
F24B C62B F22B 107.4(5) . . ?
F23B C62B S8B 118.5(19) . . ?
F23B C62B F24B 107.3(5) . . ?
F23B C62B F22B 107.4(5) . . ?
F22B C62B S8B 99.3(19) . . ?

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
Np2 O17 C26 C27 -1.1(13) . . . . ?
Np2 O17 C25 C24 -15.6(17) . . . . ?
Np2 O21 C37 C36 38.7(15) . . . . ?
Np2 O21 C38 C39 -16.1(15) . . . . ?
Np2 O18 C29 C28 4.2(15) . . . . ?
Np2 O18 C30 C31 -14.3(18) . . . . ?
Np2 O20 C36 C37 40.1(15) . . . . ?
Np2 O20 C35 C34 -13.4(17) . . . . ?
Np2 O16 C23 C22 -51.1(14) . . . . ?
Np2 O16 C24 C25 -31(2) . . . . ?
Np2 O19 C32 C33 -57.0(12) . . . . ?
Np2 O19 C31 C30 -44.5(19) . . . . ?
Np2 N3 C34 C35 -53.8(14) . . . . ?
Np2 N3 C22 C23 -34.0(13) . . . . ?
Np2 N3 C28 C29 -62.5(12) . . . . ?
Np2 N4 C33 C32 -27.7(12) . . . . ?
Np2 N4 C27 C26 -62.3(11) . . . . ?
Np2 N4 C39 C38 -53.7(12) . . . . ?
Np1 O1 C2 C1 -8.9(16) . . . . ?
Np1 O1 C3 C4 29.6(17) . . . . ?
Np1 O4 C10 C9 -44.5(16) . . . . ?
Np1 O4 C11 C12 17.1(17) . . . . ?
Np1 O6 C16 C15 -38.9(17) . . . . ?
Np1 O6 C17 C18 30.4(17) . . . . ?
Np1 O3 C9 C10 -46.4(15) . . . . ?
Np1 O3 C8 C7 46.7(15) . . . . ?
Np1 O5 C15 C16 -39.0(16) . . . . ?
Np1 O5 C14 C13 16.2(16) . . . . ?
Np1 O2 C5 C6 57.6(18) . . . . ?
Np1 O2 C4 C3 49.7(17) . . . . ?
Np1 N1 C7 C8 42.8(16) . . . . ?
Np1 N1 C13 C14 50.7(15) . . . . ?
Np1 N1 C1 C2 61.9(14) . . . . ?
Np1 N2 C18 C17 48.4(15) . . . . ?
Np1 N2 C12 C11 56.9(15) . . . . ?
Np1 N2 C6 C5 12.2(17) . . . . ?
Np3 O31 C44 C43 44.3(16) . . . . ?
Np3 O31 C45 C46 -32.9(19) . . . . ?
Np3 O32 C46 C45 -36.7(18) . . . . ?
Np3 O32 C47 C48 2.7(16) . . . . ?
Np3 O35 C57 C58 -39.1(17) . . . . ?
Np3 O35 C56 C55 14.3(17) . . . . ?
Np3 O34 C52 C51 57.1(14) . . . . ?
Np3 O34 C53 C54 -28.6(18) . . . . ?
Np3 O33 C50 C49 -14.4(17) . . . . ?
Np3 O33 C51 C52 27.7(16) . . . . ?
Np3 O36 C58 C57 -42.0(17) . . . . ?
Np3 O36 C59 C60 19.6(17) . . . . ?
Np3 N6 C48 C47 54.6(14) . . . . ?
Np3 N6 C54 C53 -26.2(18) . . . . ?
Np3 N6 C60 C59 50.1(15) . . . . ?
Np3 O40 S8B O42B 12(4) . . . . ?
Np3 O40 S8B C62B 140(2) . . . . ?
Np3 O40 S8B O41B -112(3) . . . . ?
Np3 N5 C43 C44 37.8(15) . . . . ?
Np3 N5 C49 C50 62.1(14) . . . . ?
Np3 N5 C55 C56 58.6(14) . . . . ?
O17 C26 C27 N4 42.9(13) . . . . ?
O17 C25 C24 O16 29(2) . . . . ?
O31 C44 C43 N5 -53.8(18) . . . . ?
O31 C45 C46 O32 44(2) . . . . ?
O1 C2 C1 N1 -37.2(17) . . . . ?
O1 C3 C4 O2 -48.2(18) . . . . ?
O32 C47 C48 N6 -40.6(17) . . . . ?
O18 C29 C28 N3 39.5(15) . . . . ?
O45 S9 C63 F25 179.8(6) . . . . ?
O45 S9 C63 F26 60.7(7) . . . . ?
O45 S9 C63 F27 -60.4(7) . . . . ?
O7 S1 C19 F1 -55.6(6) . . . . ?
O7 S1 C19 F2 -175.7(6) . . . . ?
O7 S1 C19 F3 63.6(6) . . . . ?
O35 C57 C58 O36 48.0(17) . . . . ?
O35 C56 C55 N5 -48.2(17) . . . . ?
O20 C36 C37 O21 -47.6(15) . . . . ?
O20 C35 C34 N3 44.2(17) . . . . ?
O43 S9 C63 F25 59.6(7) . . . . ?
O43 S9 C63 F26 -59.5(7) . . . . ?
O43 S9 C63 F27 179.5(7) . . . . ?
O16 C23 C22 N3 55.2(15) . . . . ?
O22 S4 C40 F10 54.2(7) . . . . ?
O22 S4 C40 F12 -63.6(6) . . . . ?
O22 S4 C40 F11 178.5(6) . . . . ?
O4 C10 C9 O3 55.8(17) . . . . ?
O6 C16 C15 O5 47.6(18) . . . . ?
O37 S7 C61 F19 177.5(6) . . . . ?
O37 S7 C61 F21 55.9(7) . . . . ?
O37 S7 C61 F20 -62.6(7) . . . . ?
O44 S9 C63 F25 -62.1(7) . . . . ?
O44 S9 C63 F26 178.8(6) . . . . ?
O44 S9 C63 F27 57.8(7) . . . . ?
O11 S2 O10 Np1 37.9(18) . . . . ?
O11 S2 C20 F5 -176.5(7) . . . . ?
O11 S2 C20 F4 63.5(7) . . . . ?
O11 S2 C20 F6 -56.6(7) . . . . ?
O25 S5 C41 F14 -59.7(6) . . . . ?
O25 S5 C41 F15 60.0(7) . . . . ?
O25 S5 C41 F13 -179.9(6) . . . . ?
O10 S2 C20 F5 63.5(7) . . . . ?
O10 S2 C20 F4 -56.5(7) . . . . ?
O10 S2 C20 F6 -176.6(6) . . . . ?
O33 C50 C49 N5 -32.6(19) . . . . ?
O33 C51 C52 O34 -51.4(16) . . . . ?
O26 S5 O25 Np2 -50.0(13) . . . . ?
O26 S5 C41 F14 -179.0(7) . . . . ?
O26 S5 C41 F15 -59.3(7) . . . . ?
O26 S5 C41 F13 60.8(7) . . . . ?
O19 C31 C30 O18 38(2) . . . . ?
O2 C5 C6 N2 -45(2) . . . . ?
O29 S6 C42A F16A -63.5(10) . . . . ?
O29 S6 C42A F18A 174.5(9) . . . . ?
O29 S6 C42A F17A 55.9(9) . . . . ?
O29 S6 C42B F18B -174.7(8) . . . . ?
O29 S6 C42B F17B 62.9(9) . . . . ?
O29 S6 C42B F16B -57.3(9) . . . . ?
O9 S1 O7 Np1 -64(3) . . . . ?
O9 S1 C19 F1 -174.3(6) . . . . ?
O9 S1 C19 F2 65.6(7) . . . . ?
O9 S1 C19 F3 -55.0(7) . . . . ?
O36 C59 C60 N6 -45.8(18) . . . . ?
O24 S4 O22 Np2 50(2) . . . . ?
O24 S4 C40 F10 -179.0(6) . . . . ?
O24 S4 C40 F12 63.2(7) . . . . ?
O24 S4 C40 F11 -54.6(7) . . . . ?
O8 S1 O7 Np1 73(3) . . . . ?
O8 S1 C19 F1 62.8(7) . . . . ?
O8 S1 C19 F2 -57.3(7) . . . . ?
O8 S1 C19 F3 -178.0(6) . . . . ?
O12 S2 O10 Np1 -98.0(16) . . . . ?
O12 S2 C20 F5 -56.5(7) . . . . ?
O12 S2 C20 F4 -176.5(6) . . . . ?
O12 S2 C20 F6 63.4(7) . . . . ?
O27 S5 O25 Np2 85.1(12) . . . . ?
O27 S5 C41 F14 58.9(7) . . . . ?
O27 S5 C41 F15 178.5(7) . . . . ?
O27 S5 C41 F13 -61.4(7) . . . . ?
O39 S7 O37 Np3 68.4(15) . . . . ?
O39 S7 C61 F19 -59.6(8) . . . . ?
O39 S7 C61 F21 178.7(8) . . . . ?
O39 S7 C61 F20 60.2(8) . . . . ?
O13 S3 C21 F8 170.5(8) . . . . ?
O13 S3 C21 F7 52.2(9) . . . . ?
O13 S3 C21 F9 -71.4(9) . . . . ?
O38 S7 O37 Np3 -68.7(15) . . . . ?
O38 S7 C61 F19 59.9(8) . . . . ?
O38 S7 C61 F21 -61.8(8) . . . . ?
O38 S7 C61 F20 179.7(8) . . . . ?
N1 C7 C8 O3 -58.1(18) . . . . ?
N1 C13 C14 O5 -43.6(17) . . . . ?
N4 C33 C32 O19 54.3(14) . . . . ?
N4 C39 C38 O21 46.5(14) . . . . ?
O23 S4 O22 Np2 -89.8(18) . . . . ?
O23 S4 C40 F10 -59.1(7) . . . . ?
O23 S4 C40 F12 -177.0(6) . . . . ?
O23 S4 C40 F11 65.2(7) . . . . ?
O30 S6 C42A F16A 178.9(9) . . . . ?
O30 S6 C42A F18A 56.9(10) . . . . ?
O30 S6 C42A F17A -61.7(9) . . . . ?
O30 S6 C42B F18B 61.3(9) . . . . ?
O30 S6 C42B F17B -61.2(9) . . . . ?
O30 S6 C42B F16B 178.7(8) . . . . ?
N6 C54 C53 O34 36(2) . . . . ?
O40 S8A C62A F23A -177.6(10) . . . . ?
O40 S8A C62A F24A -57.3(13) . . . . ?
O40 S8A C62A F22A 60.3(13) . . . . ?
O40 S8B C62B F24B 174.1(14) . . . . ?
O40 S8B C62B F23B 44(2) . . . . ?
O40 S8B C62B F22B -71(2) . . . . ?
O15 S3 C21 F8 60.1(9) . . . . ?
O15 S3 C21 F7 -58.2(10) . . . . ?
O15 S3 C21 F9 178.2(9) . . . . ?
O14 S3 C21 F8 -76.9(11) . . . . ?
O14 S3 C21 F7 164.8(10) . . . . ?
O14 S3 C21 F9 41.2(12) . . . . ?
N2 C18 C17 O6 -51.4(17) . . . . ?
N2 C12 C11 O4 -50.1(18) . . . . ?
O28 S6 C42A F16A 56.0(11) . . . . ?
O28 S6 C42A F18A -66.1(11) . . . . ?
O28 S6 C42A F17A 175.3(9) . . . . ?
O28 S6 C42B F18B -57.0(9) . . . . ?
O28 S6 C42B F17B -179.4(9) . . . . ?
O28 S6 C42B F16B 60.4(9) . . . . ?
C26 O17 C25 C24 166.3(13) . . . . ?
C36 O20 C35 C34 172.7(12) . . . . ?
O42A S8A O40 Np3 -41(3) . . . . ?
O42A S8A C62A F23A 62.9(15) . . . . ?
O42A S8A C62A F24A -176.9(14) . . . . ?
O42A S8A C62A F22A -59.3(15) . . . . ?
C37 O21 C38 C39 169.0(11) . . . . ?
C44 O31 C45 C46 -175.9(15) . . . . ?
C33 N4 C27 C26 63.1(13) . . . . ?
C33 N4 C39 C38 -176.7(11) . . . . ?
C23 O16 C24 C25 122.3(16) . . . . ?
C45 O31 C44 C43 -173.0(14) . . . . ?
C46 O32 C47 C48 170.0(12) . . . . ?
C35 O20 C36 C37 -145.7(12) . . . . ?
C57 O35 C56 C55 -171.6(13) . . . . ?
C19 S1 O7 Np1 -175(3) . . . . ?
C2 O1 C3 C4 -162.3(13) . . . . ?
C43 N5 C49 C50 -60.7(16) . . . . ?
C43 N5 C55 C56 179.3(12) . . . . ?
C16 O6 C17 C18 -163.1(13) . . . . ?
C27 N4 C33 C32 -149.5(10) . . . . ?
C27 N4 C39 C38 61.9(13) . . . . ?
C34 N3 C22 C23 86.4(14) . . . . ?
C34 N3 C28 C29 179.5(11) . . . . ?
C10 O4 C11 C12 175.3(13) . . . . ?
C3 O1 C2 C1 -176.9(13) . . . . ?
C58 O36 C59 C60 -167.8(13) . . . . ?
C29 O18 C30 C31 165.7(14) . . . . ?
C50 O33 C51 C52 -163.8(13) . . . . ?
C51 O33 C50 C49 176.9(13) . . . . ?
C56 O35 C57 C58 146.7(14) . . . . ?
C49 N5 C43 C44 157.8(13) . . . . ?
C49 N5 C55 C56 -59.1(16) . . . . ?
C5 O2 C4 C3 -94.1(18) . . . . ?
C18 N2 C12 C11 176.6(13) . . . . ?
C18 N2 C6 C5 -110.4(16) . . . . ?
C39 N4 C33 C32 92.2(12) . . . . ?
C39 N4 C27 C26 -179.2(10) . . . . ?
C17 O6 C16 C15 153.8(14) . . . . ?
C32 O19 C31 C30 106.7(17) . . . . ?
C31 O19 C32 C33 151.9(12) . . . . ?
C15 O5 C14 C13 -173.4(13) . . . . ?
C7 N1 C13 C14 176.2(13) . . . . ?
C7 N1 C1 C2 -60.2(17) . . . . ?
C9 O3 C8 C7 -174.4(13) . . . . ?
C47 O32 C46 C45 155.0(14) . . . . ?
C12 N2 C18 C17 -68.9(16) . . . . ?
C12 N2 C6 C5 131.4(14) . . . . ?
C55 N5 C43 C44 -81.0(15) . . . . ?
C55 N5 C49 C50 -179.2(12) . . . . ?
C30 O18 C29 C28 -175.8(12) . . . . ?
C13 N1 C7 C8 -82.7(17) . . . . ?
C13 N1 C1 C2 -177.7(13) . . . . ?
C1 N1 C7 C8 160.3(13) . . . . ?
C1 N1 C13 C14 -64.6(16) . . . . ?
C22 N3 C34 C35 -175.4(11) . . . . ?
C22 N3 C28 C29 61.4(14) . . . . ?
C8 O3 C9 C10 174.1(13) . . . . ?
C11 O4 C10 C9 156.2(13) . . . . ?
C48 N6 C54 C53 92.0(16) . . . . ?
C48 N6 C60 C59 -65.1(16) . . . . ?
C38 O21 C37 C36 -146.0(12) . . . . ?
C54 N6 C48 C47 -67.9(17) . . . . ?
C54 N6 C60 C59 174.1(13) . . . . ?
C28 N3 C34 C35 62.8(15) . . . . ?
C28 N3 C22 C23 -155.8(12) . . . . ?
C4 O2 C5 C6 -157.2(15) . . . . ?
C6 N2 C18 C17 173.0(13) . . . . ?
C6 N2 C12 C11 -66.6(17) . . . . ?
C25 O17 C26 C27 177.0(11) . . . . ?
C14 O5 C15 C16 150.2(12) . . . . ?
C41 S5 O25 Np2 -163.4(10) . . . . ?
C52 O34 C53 C54 164.7(13) . . . . ?
C20 S2 O10 Np1 149.8(14) . . . . ?
C24 O16 C23 C22 154.9(12) . . . . ?
C40 S4 O22 Np2 169.2(16) . . . . ?
C59 O36 C58 C57 145.1(13) . . . . ?
C61 S7 O37 Np3 -174.7(12) . . . . ?
C60 N6 C48 C47 173.2(12) . . . . ?
C60 N6 C54 C53 -149.1(14) . . . . ?
C53 O34 C52 C51 -135.3(13) . . . . ?
C62A S8A O40 Np3 -152.9(13) . . . . ?
O42B S8B C62B F24B -59(2) . . . . ?
O42B S8B C62B F23B 171.2(19) . . . . ?
O42B S8B C62B F22B 55(2) . . . . ?
O41A S8A O40 Np3 93(2) . . . . ?
O41A S8A C62A F23A -61.4(14) . . . . ?
O41A S8A C62A F24A 58.8(13) . . . . ?
O41A S8A C62A F22A 176.5(12) . . . . ?
O41B S8B C62B F24B 58.1(19) . . . . ?
O41B S8B C62B F23B -71.5(19) . . . . ?
O41B S8B C62B F22B 172.7(16) . . . . ?

_olex2_exptl_crystal_mounting_method 
'From NVH oil into a quartz capillary which was sealed at both ends with capilllary wax. The outside was then coated in Tough As Nails clear nail varnish to provide shatter resistance.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.129
_oxdiff_exptl_absorpt_empirical_full_min 0.620
