#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304144
loop_
_publ_author_name
'Andrew J. Gaunt'
'Sean D. Reilly'
'Alejandro E. Enriquez'
'Brian L. Scott'
'James A. Ibers'
'Perumal Sekar'
'Kieran I. M. Ingram'
'Nikolas Kaltsoyannis'
'Mary P. Neu'
_publ_contact_author_address
;
Los Alamos National Laboratory
MS F629
Los Alamos, NM  87544
;
_publ_contact_author_email       gaunt@lanl.gov
_publ_contact_author_name        'Andrew J. Gaunt'
_publ_section_title
;
Experimental and Theoretical Comparison of Actinide and Lanthanide Bonding
in M[N(EPR2)2]3 Complexes (M = U, Pu, La, Ce; E = S, Se, Te; R = Ph,iPr, H)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1021/ic701618a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H84 N3 P6 Pu S6'
_chemical_formula_weight         1179.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.930(4)
_cell_angle_beta                 109.056(3)
_cell_angle_gamma                117.154(3)
_cell_formula_units_Z            2
_cell_length_a                   12.941(4)
_cell_length_b                   13.320(4)
_cell_length_c                   18.779(5)
_cell_measurement_temperature    141(2)
_cell_volume                     2669.3(14)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.90
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         12614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                8994
_reflns_number_total             12614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701618a_si_10.cif
_cod_data_source_block           apx263
_cod_original_cell_volume        2669.3(13)
_cod_database_code               4304144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pu1 Pu 0.858481(16) 0.751561(16) 0.748484(10) 0.01607(6) Uani 1 1 d . . .
S1 S 0.92200(11) 0.61565(10) 0.67226(7) 0.0229(3) Uani 1 1 d . . .
S2 S 1.11805(11) 0.89496(11) 0.82778(7) 0.0263(3) Uani 1 1 d . . .
S3 S 0.88157(12) 0.96763(11) 0.71810(7) 0.0296(3) Uani 1 1 d . . .
S4 S 0.64335(11) 0.65012(10) 0.61462(7) 0.0220(3) Uani 1 1 d . . .
S5 S 0.86969(11) 0.85021(10) 0.88517(7) 0.0212(3) Uani 1 1 d . . .
S6 S 0.70804(11) 0.53614(10) 0.77874(7) 0.0228(3) Uani 1 1 d . . .
P1 P 1.08898(11) 0.62427(11) 0.72840(7) 0.0200(3) Uani 1 1 d . . .
P2 P 1.24392(11) 0.87239(10) 0.79833(7) 0.0199(3) Uani 1 1 d . . .
P3 P 0.74233(12) 0.97100(11) 0.63087(7) 0.0224(3) Uani 1 1 d . . .
P4 P 0.63563(12) 0.74480(11) 0.53152(7) 0.0213(3) Uani 1 1 d . . .
P5 P 0.84963(11) 0.75230(10) 0.96644(7) 0.0188(3) Uani 1 1 d . . .
P6 P 0.64353(11) 0.53316(10) 0.86377(7) 0.0197(3) Uani 1 1 d . . .
N1 N 1.2110(4) 0.7482(3) 0.7618(2) 0.0234(9) Uani 1 1 d . . .
N2 N 0.6675(4) 0.8738(3) 0.5559(2) 0.0227(9) Uani 1 1 d . . .
N3 N 0.7328(3) 0.6267(3) 0.9417(2) 0.0197(9) Uani 1 1 d . . .
C1 C 1.0789(4) 0.5449(4) 0.8071(3) 0.0235(11) Uani 1 1 d . . .
H1 H 1.0888 0.5975 0.8490 0.028 Uiso 1 1 calc R . .
C2 C 1.1900(5) 0.5213(5) 0.8390(3) 0.0317(13) Uani 1 1 d . . .
H2A H 1.2668 0.5905 0.8471 0.048 Uiso 1 1 calc R . .
H2B H 1.1798 0.4625 0.8029 0.048 Uiso 1 1 calc R . .
H2C H 1.1925 0.4962 0.8869 0.048 Uiso 1 1 calc R . .
C3 C 0.9540(5) 0.4352(4) 0.7921(3) 0.0356(14) Uani 1 1 d . . .
H3A H 0.8863 0.4518 0.7721 0.053 Uiso 1 1 calc R . .
H3B H 0.9542 0.4087 0.8394 0.053 Uiso 1 1 calc R . .
H3C H 0.9435 0.3767 0.7556 0.053 Uiso 1 1 calc R . .
C4 C 1.1222(5) 0.5553(4) 0.6603(3) 0.0260(12) Uani 1 1 d . . .
H4 H 1.2012 0.5563 0.6888 0.031 Uiso 1 1 calc R . .
C5 C 1.1438(5) 0.6268(5) 0.5985(3) 0.0369(14) Uani 1 1 d . . .
H5A H 1.2097 0.7040 0.6224 0.055 Uiso 1 1 calc R . .
H5B H 1.0682 0.6278 0.5692 0.055 Uiso 1 1 calc R . .
H5C H 1.1673 0.5934 0.5650 0.055 Uiso 1 1 calc R . .
C6 C 1.0239(5) 0.4305(4) 0.6249(3) 0.0363(14) Uani 1 1 d . . .
H6A H 1.0248 0.3848 0.6638 0.054 Uiso 1 1 calc R . .
H6B H 1.0419 0.4031 0.5853 0.054 Uiso 1 1 calc R . .
H6C H 0.9427 0.4247 0.6031 0.054 Uiso 1 1 calc R . .
C7 C 1.3803(4) 0.9217(4) 0.8871(3) 0.0235(11) Uani 1 1 d . . .
H7 H 1.4031 0.9993 0.9095 0.028 Uiso 1 1 calc R . .
C8 C 1.4929(5) 0.9286(5) 0.8731(3) 0.0384(14) Uani 1 1 d . . .
H8A H 1.5157 0.9826 0.8404 0.058 Uiso 1 1 calc R . .
H8B H 1.4716 0.8541 0.8488 0.058 Uiso 1 1 calc R . .
H8C H 1.5622 0.9533 0.9212 0.058 Uiso 1 1 calc R . .
C9 C 1.3487(5) 0.8451(5) 0.9443(3) 0.0372(14) Uani 1 1 d . . .
H9A H 1.2767 0.8408 0.9514 0.056 Uiso 1 1 calc R . .
H9B H 1.4186 0.8766 0.9925 0.056 Uiso 1 1 calc R . .
H9C H 1.3307 0.7693 0.9250 0.056 Uiso 1 1 calc R . .
C10 C 1.2932(5) 0.9698(4) 0.7338(3) 0.0292(12) Uani 1 1 d . . .
H10 H 1.3533 0.9568 0.7196 0.035 Uiso 1 1 calc R . .
C11 C 1.3581(6) 1.0971(4) 0.7716(3) 0.0450(16) Uani 1 1 d . . .
H11A H 1.4316 1.1150 0.8158 0.068 Uiso 1 1 calc R . .
H11B H 1.3017 1.1116 0.7871 0.068 Uiso 1 1 calc R . .
H11C H 1.3817 1.1443 0.7355 0.068 Uiso 1 1 calc R . .
C12 C 1.1801(5) 0.9408(5) 0.6600(3) 0.0400(15) Uani 1 1 d . . .
H12A H 1.1382 0.8602 0.6384 0.060 Uiso 1 1 calc R . .
H12B H 1.2082 0.9848 0.6237 0.060 Uiso 1 1 calc R . .
H12C H 1.1232 0.9593 0.6718 0.060 Uiso 1 1 calc R . .
C13 C 0.6309(5) 0.9795(4) 0.6672(3) 0.0288(12) Uani 1 1 d . . .
H13 H 0.5632 0.9776 0.6230 0.035 Uiso 1 1 calc R . .
C14 C 0.5726(5) 0.8727(4) 0.7006(3) 0.0382(14) Uani 1 1 d . . .
H14A H 0.5457 0.8050 0.6651 0.057 Uiso 1 1 calc R . .
H14B H 0.5019 0.8686 0.7094 0.057 Uiso 1 1 calc R . .
H14C H 0.6337 0.8774 0.7483 0.057 Uiso 1 1 calc R . .
C15 C 0.6860(6) 1.0897(5) 0.7253(3) 0.0433(15) Uani 1 1 d . . .
H15A H 0.7097 1.1546 0.7005 0.065 Uiso 1 1 calc R . .
H15B H 0.7584 1.0985 0.7669 0.065 Uiso 1 1 calc R . .
H15C H 0.6245 1.0853 0.7448 0.065 Uiso 1 1 calc R . .
C16 C 0.8131(5) 1.1059(4) 0.6005(3) 0.0294(12) Uani 1 1 d . . .
H16 H 0.8499 1.1686 0.6443 0.035 Uiso 1 1 calc R . .
C17 C 0.9168(5) 1.1176(5) 0.5737(3) 0.0376(14) Uani 1 1 d . . .
H17A H 0.9790 1.1092 0.6142 0.056 Uiso 1 1 calc R . .
H17B H 0.9549 1.1919 0.5609 0.056 Uiso 1 1 calc R . .
H17C H 0.8819 1.0589 0.5293 0.056 Uiso 1 1 calc R . .
C18 C 0.7147(6) 1.1200(5) 0.5348(4) 0.0461(16) Uani 1 1 d . . .
H18A H 0.6519 1.1184 0.5521 0.069 Uiso 1 1 calc R . .
H18B H 0.6761 1.0583 0.4917 0.069 Uiso 1 1 calc R . .
H18C H 0.7547 1.1922 0.5198 0.069 Uiso 1 1 calc R . .
C19 C 0.4759(5) 0.6683(4) 0.4620(3) 0.0290(13) Uani 1 1 d . . .
H19 H 0.4560 0.5892 0.4456 0.035 Uiso 1 1 calc R . .
C20 C 0.4583(6) 0.7224(5) 0.3904(3) 0.0441(16) Uani 1 1 d . . .
H20A H 0.5086 0.7169 0.3643 0.066 Uiso 1 1 calc R . .
H20B H 0.4836 0.8018 0.4056 0.066 Uiso 1 1 calc R . .
H20C H 0.3717 0.6822 0.3567 0.066 Uiso 1 1 calc R . .
C21 C 0.3854(5) 0.6636(5) 0.4994(3) 0.0386(14) Uani 1 1 d . . .
H21A H 0.3969 0.6291 0.5438 0.058 Uiso 1 1 calc R . .
H21B H 0.3008 0.6185 0.4633 0.058 Uiso 1 1 calc R . .
H21C H 0.4018 0.7402 0.5147 0.058 Uiso 1 1 calc R . .
C22 C 0.7364(5) 0.7451(5) 0.4830(3) 0.0324(13) Uani 1 1 d . . .
H22 H 0.7229 0.7832 0.4393 0.039 Uiso 1 1 calc R . .
C23 C 0.7045(6) 0.6232(5) 0.4504(3) 0.0438(15) Uani 1 1 d . . .
H23A H 0.6180 0.5811 0.4167 0.066 Uiso 1 1 calc R . .
H23B H 0.7194 0.5841 0.4918 0.066 Uiso 1 1 calc R . .
H23C H 0.7563 0.6285 0.4223 0.066 Uiso 1 1 calc R . .
C24 C 0.8723(5) 0.8143(5) 0.5344(3) 0.0378(14) Uani 1 1 d . . .
H24A H 0.8893 0.8885 0.5561 0.057 Uiso 1 1 calc R . .
H24B H 0.9233 0.8237 0.5049 0.057 Uiso 1 1 calc R . .
H24C H 0.8912 0.7749 0.5749 0.057 Uiso 1 1 calc R . .
C25 C 0.9914(4) 0.7427(4) 1.0133(3) 0.0241(11) Uani 1 1 d . . .
H25 H 0.9797 0.7007 1.0549 0.029 Uiso 1 1 calc R . .
C26 C 1.0103(5) 0.6730(4) 0.9579(3) 0.0276(12) Uani 1 1 d . . .
H26A H 0.9345 0.6011 0.9339 0.041 Uiso 1 1 calc R . .
H26B H 1.0772 0.6585 0.9859 0.041 Uiso 1 1 calc R . .
H26C H 1.0310 0.7156 0.9193 0.041 Uiso 1 1 calc R . .
C27 C 1.1084(4) 0.8598(4) 1.0497(3) 0.0301(12) Uani 1 1 d . . .
H27A H 1.0957 0.9014 1.0851 0.045 Uiso 1 1 calc R . .
H27B H 1.1247 0.9025 1.0102 0.045 Uiso 1 1 calc R . .
H27C H 1.1787 0.8491 1.0765 0.045 Uiso 1 1 calc R . .
C28 C 0.8358(4) 0.8317(4) 1.0393(3) 0.0216(11) Uani 1 1 d . . .
H28 H 0.9081 0.9095 1.0554 0.026 Uiso 1 1 calc R . .
C29 C 0.7174(4) 0.8425(4) 1.0041(3) 0.0243(11) Uani 1 1 d . . .
H29A H 0.7186 0.8754 0.9591 0.037 Uiso 1 1 calc R . .
H29B H 0.7147 0.8912 1.0409 0.037 Uiso 1 1 calc R . .
H29C H 0.6448 0.7677 0.9903 0.037 Uiso 1 1 calc R . .
C30 C 0.8365(5) 0.7777(4) 1.1106(3) 0.0295(12) Uani 1 1 d . . .
H30A H 0.9156 0.7802 1.1349 0.044 Uiso 1 1 calc R . .
H30B H 0.7704 0.6991 1.0957 0.044 Uiso 1 1 calc R . .
H30C H 0.8239 0.8198 1.1458 0.044 Uiso 1 1 calc R . .
C31 C 0.4944(4) 0.5347(4) 0.8242(3) 0.0220(11) Uani 1 1 d . . .
H31 H 0.4674 0.5371 0.8669 0.026 Uiso 1 1 calc R . .
C32 C 0.5118(5) 0.6424(4) 0.7920(3) 0.0299(12) Uani 1 1 d . . .
H32A H 0.5790 0.7089 0.8301 0.045 Uiso 1 1 calc R . .
H32B H 0.4359 0.6468 0.7784 0.045 Uiso 1 1 calc R . .
H32C H 0.5316 0.6399 0.7472 0.045 Uiso 1 1 calc R . .
C33 C 0.3905(4) 0.4257(4) 0.7646(3) 0.0311(13) Uani 1 1 d . . .
H33A H 0.3671 0.3612 0.7896 0.047 Uiso 1 1 calc R . .
H33B H 0.4204 0.4122 0.7269 0.047 Uiso 1 1 calc R . .
H33C H 0.3190 0.4356 0.7398 0.047 Uiso 1 1 calc R . .
C34 C 0.6043(4) 0.3923(4) 0.8896(3) 0.0249(11) Uani 1 1 d . . .
H34 H 0.5442 0.3338 0.8429 0.030 Uiso 1 1 calc R . .
C35 C 0.5404(5) 0.3736(5) 0.9480(3) 0.0324(13) Uani 1 1 d . . .
H35A H 0.4656 0.3794 0.9265 0.049 Uiso 1 1 calc R . .
H35B H 0.5965 0.4310 0.9940 0.049 Uiso 1 1 calc R . .
H35C H 0.5193 0.2986 0.9600 0.049 Uiso 1 1 calc R . .
C36 C 0.7177(4) 0.3750(4) 0.9197(3) 0.0291(12) Uani 1 1 d . . .
H36A H 0.7571 0.3884 0.8829 0.044 Uiso 1 1 calc R . .
H36B H 0.6919 0.2977 0.9279 0.044 Uiso 1 1 calc R . .
H36C H 0.7761 0.4281 0.9673 0.044 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Pu1 S5 123.57(4) . . ?
S4 Pu1 S2 152.29(4) . . ?
S5 Pu1 S2 77.67(4) . . ?
S4 Pu1 S6 76.56(4) . . ?
S5 Pu1 S6 86.56(4) . . ?
S2 Pu1 S6 126.12(4) . . ?
S4 Pu1 S1 81.05(4) . . ?
S5 Pu1 S1 149.40(4) . . ?
S2 Pu1 S1 86.49(4) . . ?
S6 Pu1 S1 81.86(4) . . ?
S4 Pu1 S3 87.21(4) . . ?
S5 Pu1 S3 77.94(4) . . ?
S2 Pu1 S3 79.87(4) . . ?
S6 Pu1 S3 146.17(4) . . ?
S1 Pu1 S3 125.12(4) . . ?
P1 S1 Pu1 116.58(6) . . ?
P2 S2 Pu1 121.28(7) . . ?
P3 S3 Pu1 119.04(6) . . ?
P4 S4 Pu1 116.84(6) . . ?
P5 S5 Pu1 117.03(6) . . ?
P6 S6 Pu1 118.83(6) . . ?
N1 P1 C4 103.6(2) . . ?
N1 P1 C1 108.4(2) . . ?
C4 P1 C1 108.9(2) . . ?
N1 P1 S1 118.42(16) . . ?
C4 P1 S1 107.83(17) . . ?
C1 P1 S1 109.24(16) . . ?
N1 P2 C7 107.0(2) . . ?
N1 P2 C10 108.0(2) . . ?
C7 P2 C10 106.6(2) . . ?
N1 P2 S2 120.41(16) . . ?
C7 P2 S2 105.06(17) . . ?
C10 P2 S2 109.05(19) . . ?
N2 P3 C16 106.4(2) . . ?
N2 P3 C13 109.0(2) . . ?
C16 P3 C13 105.1(2) . . ?
N2 P3 S3 119.40(16) . . ?
C16 P3 S3 106.34(18) . . ?
C13 P3 S3 109.64(18) . . ?
N2 P4 C19 107.3(2) . . ?
N2 P4 C22 109.0(2) . . ?
C19 P4 C22 107.2(3) . . ?
N2 P4 S4 117.91(16) . . ?
C19 P4 S4 105.88(18) . . ?
C22 P4 S4 109.01(18) . . ?
N3 P5 C28 107.1(2) . . ?
N3 P5 C25 108.6(2) . . ?
C28 P5 C25 106.4(2) . . ?
N3 P5 S5 118.09(15) . . ?
C28 P5 S5 105.43(17) . . ?
C25 P5 S5 110.47(17) . . ?
N3 P6 C34 106.8(2) . . ?
N3 P6 C31 109.7(2) . . ?
C34 P6 C31 105.7(2) . . ?
N3 P6 S6 119.35(15) . . ?
C34 P6 S6 105.63(17) . . ?
C31 P6 S6 108.81(17) . . ?
P2 N1 P1 136.8(3) . . ?
P3 N2 P4 138.3(3) . . ?
P5 N3 P6 136.1(3) . . ?
C3 C1 C2 110.9(4) . . ?
C3 C1 P1 116.8(4) . . ?
C2 C1 P1 111.9(3) . . ?
C6 C4 C5 111.3(4) . . ?
C6 C4 P1 114.2(3) . . ?
C5 C4 P1 109.7(3) . . ?
C9 C7 C8 111.0(4) . . ?
C9 C7 P2 110.4(3) . . ?
C8 C7 P2 112.0(3) . . ?
C12 C10 C11 110.5(5) . . ?
C12 C10 P2 109.9(3) . . ?
C11 C10 P2 112.7(4) . . ?
C14 C13 C15 111.1(4) . . ?
C14 C13 P3 109.5(4) . . ?
C15 C13 P3 114.2(4) . . ?
C17 C16 C18 108.6(4) . . ?
C17 C16 P3 112.2(3) . . ?
C18 C16 P3 111.2(4) . . ?
C21 C19 C20 110.3(4) . . ?
C21 C19 P4 110.0(4) . . ?
C20 C19 P4 112.2(4) . . ?
C24 C22 C23 110.7(5) . . ?
C24 C22 P4 111.3(4) . . ?
C23 C22 P4 113.0(4) . . ?
C27 C25 C26 110.6(4) . . ?
C27 C25 P5 113.3(3) . . ?
C26 C25 P5 111.2(3) . . ?
C30 C28 C29 111.2(4) . . ?
C30 C28 P5 112.6(3) . . ?
C29 C28 P5 109.4(3) . . ?
C32 C31 C33 111.5(4) . . ?
C32 C31 P6 111.0(3) . . ?
C33 C31 P6 112.6(3) . . ?
C36 C34 C35 110.7(4) . . ?
C36 C34 P6 112.2(3) . . ?
C35 C34 P6 110.9(3) . . ?
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
Pu1 S4 2.7896(13) . ?
Pu1 S5 2.7946(14) . ?
Pu1 S2 2.8167(14) . ?
Pu1 S6 2.8324(14) . ?
Pu1 S1 2.8363(13) . ?
Pu1 S3 2.8422(15) . ?
S1 P1 2.0188(18) . ?
S2 P2 2.0197(18) . ?
S3 P3 2.0201(19) . ?
S4 P4 2.0279(18) . ?
S5 P5 2.0278(17) . ?
S6 P6 2.0226(18) . ?
P1 N1 1.598(4) . ?
P1 C4 1.830(5) . ?
P1 C1 1.835(5) . ?
P2 N1 1.586(4) . ?
P2 C7 1.820(5) . ?
P2 C10 1.833(5) . ?
P3 N2 1.582(4) . ?
P3 C16 1.807(5) . ?
P3 C13 1.829(5) . ?
P4 N2 1.593(4) . ?
P4 C19 1.813(5) . ?
P4 C22 1.817(5) . ?
P5 N3 1.584(4) . ?
P5 C28 1.820(5) . ?
P5 C25 1.822(5) . ?
P6 N3 1.597(4) . ?
P6 C34 1.827(5) . ?
P6 C31 1.837(5) . ?
C1 C3 1.536(7) . ?
C1 C2 1.543(6) . ?
C4 C6 1.519(7) . ?
C4 C5 1.528(7) . ?
C7 C9 1.517(7) . ?
C7 C8 1.526(6) . ?
C10 C12 1.534(7) . ?
C10 C11 1.536(7) . ?
C13 C14 1.532(7) . ?
C13 C15 1.529(7) . ?
C16 C17 1.528(7) . ?
C16 C18 1.542(7) . ?
C19 C21 1.530(7) . ?
C19 C20 1.536(7) . ?
C22 C24 1.503(7) . ?
C22 C23 1.540(7) . ?
C25 C27 1.525(7) . ?
C25 C26 1.531(6) . ?
C28 C30 1.529(6) . ?
C28 C29 1.531(6) . ?
C31 C32 1.516(6) . ?
C31 C33 1.533(6) . ?
C34 C36 1.516(6) . ?
C34 C35 1.536(7) . ?
