#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329944.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_4329944
loop_
_publ_author_name
'David D. Schnaars'
'Andrew J. Gaunt'
'Trevor W. Hayton'
'Matthew B. Jones'
'Ian Kirker'
'Nikolas Kaltsoyannis'
'Iain May'
'Sean D. Reilly'
'Brian L. Scott'
'Guang Wu'
_publ_section_title
;
 Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis,
 Structural, and Computational Analysis of AnIV(Aracnac)4 Complexes (An =
 Th, U, Np, Pu; Aracnac = ArNC(Ph)CHC(Ph)O; Ar = 3,5-tBu2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8557
_journal_page_last               8566
_journal_paper_doi               10.1021/ic301109f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C132 H160 N4 O8 Pu'
_chemical_formula_weight         2169.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.581(3)
_cell_length_b                   31.216(7)
_cell_length_c                   23.872(5)
_cell_measurement_temperature    141(2)
_cell_volume                     11223(4)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       'φ 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  0.1875
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       needle
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         3.398
_refine_diff_density_min         -6.407
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.0296(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.569
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                7916
_reflns_number_total             12028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301109f_si_002_3.cif
_cod_data_source_block           xpl100as
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4329944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pu1 Pu 0.5000 0.323037(19) 0.7500 0.0357(3) Uani 1 2 d S
N1 N 0.3904(6) 0.2591(3) 0.7391(4) 0.038(2) Uani 1 1 d .
N2 N 0.5145(6) 0.3857(3) 0.6841(3) 0.037(2) Uani 1 1 d .
O1 O 0.4784(5) 0.2974(2) 0.6617(3) 0.0402(18) Uani 1 1 d .
O2 O 0.6350(6) 0.3479(3) 0.7746(3) 0.052(2) Uani 1 1 d .
C1 C 0.4283(7) 0.2706(4) 0.6239(4) 0.037(2) Uani 1 1 d .
C2 C 0.3716(8) 0.2424(4) 0.6374(5) 0.043(3) Uani 1 1 d .
H2 H 0.3388 0.2257 0.6072 0.052 Uiso 1 1 calc R
C3 C 0.3561(9) 0.2355(4) 0.6935(5) 0.048(3) Uani 1 1 d .
C4 C 0.4423(8) 0.2727(4) 0.5648(4) 0.041(3) Uani 1 1 d .
C5 C 0.5199(8) 0.2906(4) 0.5558(5) 0.048(3) Uani 1 1 d .
H5 H 0.5637 0.3008 0.5871 0.057 Uiso 1 1 calc R
C6 C 0.5317(9) 0.2934(4) 0.5012(5) 0.050(3) Uani 1 1 d .
H6 H 0.5843 0.3050 0.4963 0.060 Uiso 1 1 calc R
C7 C 0.4682(9) 0.2795(5) 0.4530(5) 0.057(3) Uani 1 1 d .
H7 H 0.4774 0.2818 0.4161 0.068 Uiso 1 1 calc R
C8 C 0.3907(10) 0.2621(4) 0.4609(5) 0.055(3) Uani 1 1 d .
H8 H 0.3467 0.2529 0.4290 0.066 Uiso 1 1 calc R
C9 C 0.3781(8) 0.2583(4) 0.5159(5) 0.043(3) Uani 1 1 d .
H9 H 0.3260 0.2460 0.5205 0.051 Uiso 1 1 calc R
C10 C 0.2900(10) 0.2008(5) 0.6951(5) 0.058(4) Uani 1 1 d .
C11 C 0.3166(11) 0.1580(5) 0.6958(6) 0.063(4) Uani 1 1 d .
H11 H 0.3739 0.1512 0.6941 0.075 Uiso 1 1 calc R
C12 C 0.2581(14) 0.1265(5) 0.6992(6) 0.083(6) Uani 1 1 d .
H12 H 0.2766 0.0982 0.6998 0.099 Uiso 1 1 calc R
C13 C 0.1737(15) 0.1349(7) 0.7016(6) 0.094(7) Uani 1 1 d .
H13 H 0.1359 0.1125 0.7049 0.113 Uiso 1 1 calc R
C14 C 0.1433(12) 0.1775(6) 0.6991(6) 0.074(5) Uani 1 1 d .
H14 H 0.0849 0.1834 0.6995 0.088 Uiso 1 1 calc R
C15 C 0.2014(10) 0.2105(5) 0.6959(5) 0.063(4) Uani 1 1 d .
H15 H 0.1824 0.2388 0.6944 0.076 Uiso 1 1 calc R
C16 C 0.3643(8) 0.2469(4) 0.7918(5) 0.041(3) Uani 1 1 d .
C17 C 0.4035(8) 0.2117(4) 0.8236(5) 0.045(3) Uani 1 1 d .
H17 H 0.4496 0.1974 0.8133 0.054 Uiso 1 1 calc R
C18 C 0.3740(8) 0.1975(4) 0.8710(5) 0.041(3) Uani 1 1 d .
C19 C 0.3057(8) 0.2206(4) 0.8829(5) 0.048(3) Uani 1 1 d .
H19 H 0.2846 0.2118 0.9141 0.058 Uiso 1 1 calc R
C20 C 0.2653(9) 0.2564(4) 0.8518(6) 0.056(3) Uani 1 1 d .
C21 C 0.2978(8) 0.2695(4) 0.8051(5) 0.043(3) Uani 1 1 d .
H21 H 0.2741 0.2935 0.7835 0.052 Uiso 1 1 calc R
C22 C 0.4101(9) 0.1576(4) 0.9033(5) 0.048(3) Uani 1 1 d .
C23 C 0.4418(12) 0.1687(5) 0.9680(6) 0.076(5) Uani 1 1 d .
H23A H 0.3927 0.1793 0.9814 0.115 Uiso 1 1 calc R
H23B H 0.4872 0.1902 0.9736 0.115 Uiso 1 1 calc R
H23C H 0.4653 0.1435 0.9895 0.115 Uiso 1 1 calc R
C24 C 0.3361(12) 0.1251(5) 0.8951(7) 0.081(5) Uani 1 1 d .
H24A H 0.2941 0.1341 0.9160 0.122 Uiso 1 1 calc R
H24B H 0.3603 0.0978 0.9096 0.122 Uiso 1 1 calc R
H24C H 0.3068 0.1226 0.8547 0.122 Uiso 1 1 calc R
C25 C 0.4885(12) 0.1385(5) 0.8847(8) 0.081(5) Uani 1 1 d .
H25A H 0.4697 0.1300 0.8447 0.122 Uiso 1 1 calc R
H25B H 0.5104 0.1139 0.9082 0.122 Uiso 1 1 calc R
H25C H 0.5348 0.1595 0.8894 0.122 Uiso 1 1 calc R
C26 C 0.1876(9) 0.2808(5) 0.8650(6) 0.054(3) Uani 1 1 d .
C27 C 0.1106(10) 0.2811(6) 0.8118(6) 0.075(5) Uani 1 1 d .
H27A H 0.1041 0.2531 0.7944 0.113 Uiso 1 1 calc R
H27B H 0.1215 0.3016 0.7845 0.113 Uiso 1 1 calc R
H27C H 0.0572 0.2886 0.8225 0.113 Uiso 1 1 calc R
C28 C 0.2171(11) 0.3260(5) 0.8839(7) 0.070(4) Uani 1 1 d .
H28A H 0.1675 0.3420 0.8897 0.105 Uiso 1 1 calc R
H28B H 0.2396 0.3396 0.8545 0.105 Uiso 1 1 calc R
H28C H 0.2630 0.3250 0.9195 0.105 Uiso 1 1 calc R
C29 C 0.1548(11) 0.2603(6) 0.9136(7) 0.081(5) Uani 1 1 d .
H29A H 0.1336 0.2319 0.9024 0.121 Uiso 1 1 calc R
H29B H 0.1074 0.2771 0.9211 0.121 Uiso 1 1 calc R
H29C H 0.2027 0.2588 0.9481 0.121 Uiso 1 1 calc R
C30 C 0.6949(8) 0.3701(3) 0.7579(5) 0.041(3) Uani 1 1 d .
C31 C 0.6762(9) 0.3935(4) 0.7082(5) 0.054(3) Uani 1 1 d .
H31 H 0.7232 0.4044 0.6952 0.065 Uiso 1 1 calc R
C32 C 0.5862(9) 0.4023(3) 0.6743(5) 0.044(3) Uani 1 1 d .
C33 C 0.7874(8) 0.3674(4) 0.7957(5) 0.042(3) Uani 1 1 d .
C34 C 0.8590(10) 0.3887(5) 0.7834(6) 0.071(4) Uani 1 1 d .
H34 H 0.8499 0.4053 0.7500 0.085 Uiso 1 1 calc R
C35 C 0.9429(10) 0.3857(6) 0.8197(7) 0.080(5) Uani 1 1 d .
H35 H 0.9896 0.4004 0.8107 0.095 Uiso 1 1 calc R
C36 C 0.9585(9) 0.3614(5) 0.8690(6) 0.062(4) Uani 1 1 d .
H36 H 1.0150 0.3597 0.8940 0.074 Uiso 1 1 calc R
C37 C 0.8895(9) 0.3400(5) 0.8805(6) 0.059(4) Uani 1 1 d .
H37 H 0.8997 0.3228 0.9134 0.071 Uiso 1 1 calc R
C38 C 0.8040(9) 0.3428(5) 0.8447(5) 0.058(3) Uani 1 1 d .
H38 H 0.7579 0.3280 0.8542 0.069 Uiso 1 1 calc R
C39 C 0.5886(9) 0.4318(4) 0.6245(5) 0.050(3) Uani 1 1 d .
C40 C 0.5830(10) 0.4755(4) 0.6278(6) 0.063(4) Uani 1 1 d .
H40 H 0.5762 0.4873 0.6622 0.075 Uiso 1 1 calc R
C41 C 0.5869(10) 0.5029(5) 0.5836(6) 0.070(4) Uani 1 1 d .
H41 H 0.5811 0.5323 0.5871 0.084 Uiso 1 1 calc R
C42 C 0.6000(10) 0.4847(6) 0.5332(7) 0.077(5) Uani 1 1 d .
H42 H 0.6078 0.5025 0.5036 0.093 Uiso 1 1 calc R
C43 C 0.6016(10) 0.4408(5) 0.5263(6) 0.071(4) Uani 1 1 d .
H43 H 0.6046 0.4291 0.4911 0.085 Uiso 1 1 calc R
C44 C 0.5987(10) 0.4145(4) 0.5726(6) 0.064(4) Uani 1 1 d .
H44 H 0.6036 0.3850 0.5690 0.077 Uiso 1 1 calc R
C45 C 0.4352(8) 0.4034(4) 0.6476(5) 0.043(3) Uani 1 1 d .
C46 C 0.3978(8) 0.4391(4) 0.6682(5) 0.049(3) Uani 1 1 d .
H46 H 0.4216 0.4484 0.7060 0.059 Uiso 1 1 calc R
C47 C 0.3263(8) 0.4606(4) 0.6334(5) 0.047(3) Uani 1 1 d .
C48 C 0.2895(8) 0.4443(4) 0.5795(5) 0.045(3) Uani 1 1 d .
H48 H 0.2407 0.4584 0.5562 0.054 Uiso 1 1 calc R
C49 C 0.3196(9) 0.4093(4) 0.5582(5) 0.048(3) Uani 1 1 d .
C50 C 0.3962(8) 0.3884(4) 0.5944(5) 0.045(3) Uani 1 1 d .
H50 H 0.4191 0.3642 0.5808 0.054 Uiso 1 1 calc R
C51 C 0.2919(10) 0.5025(5) 0.6538(6) 0.061(4) Uani 1 1 d .
C52 C 0.3287(12) 0.5111(5) 0.7169(6) 0.080(5) Uani 1 1 d .
H52A H 0.3184 0.4867 0.7388 0.120 Uiso 1 1 calc R
H52B H 0.2999 0.5357 0.7279 0.120 Uiso 1 1 calc R
H52C H 0.3913 0.5163 0.7247 0.120 Uiso 1 1 calc R
C53 C 0.3187(11) 0.5397(5) 0.6182(7) 0.072(4) Uani 1 1 d .
H53A H 0.3049 0.5667 0.6331 0.108 Uiso 1 1 calc R
H53B H 0.2865 0.5371 0.5782 0.108 Uiso 1 1 calc R
H53C H 0.3813 0.5382 0.6212 0.108 Uiso 1 1 calc R
C54 C 0.1872(10) 0.5007(6) 0.6412(7) 0.079(5) Uani 1 1 d .
H54A H 0.1702 0.4756 0.6589 0.119 Uiso 1 1 calc R
H54B H 0.1617 0.4996 0.6001 0.119 Uiso 1 1 calc R
H54C H 0.1663 0.5258 0.6568 0.119 Uiso 1 1 calc R
C55 C 0.2804(9) 0.3912(4) 0.4975(5) 0.054(3) Uani 1 1 d .
C56 C 0.2166(10) 0.4226(4) 0.4597(6) 0.063(4) Uani 1 1 d .
H56A H 0.2018 0.4128 0.4203 0.094 Uiso 1 1 calc R
H56B H 0.2441 0.4503 0.4620 0.094 Uiso 1 1 calc R
H56C H 0.1635 0.4246 0.4730 0.094 Uiso 1 1 calc R
C57 C 0.2313(10) 0.3491(4) 0.5020(6) 0.064(4) Uani 1 1 d .
H57A H 0.2708 0.3296 0.5273 0.097 Uiso 1 1 calc R
H57B H 0.2113 0.3364 0.4642 0.097 Uiso 1 1 calc R
H57C H 0.1811 0.3548 0.5173 0.097 Uiso 1 1 calc R
C58 C 0.3550(9) 0.3805(4) 0.4673(5) 0.057(3) Uani 1 1 d .
H58A H 0.3903 0.3573 0.4873 0.086 Uiso 1 1 calc R
H58B H 0.3918 0.4053 0.4680 0.086 Uiso 1 1 calc R
H58C H 0.3288 0.3724 0.4278 0.086 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'
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'
N N 0.0061 0.0033 '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
O2 Pu1 O2 138.2(4) . 2_656
O2 Pu1 O1 106.8(3) . .
O2 Pu1 O1 88.4(3) 2_656 .
O2 Pu1 O1 88.3(3) . 2_656
O2 Pu1 O1 106.8(3) 2_656 2_656
O1 Pu1 O1 137.3(4) . 2_656
O2 Pu1 N2 78.0(3) . 2_656
O2 Pu1 N2 70.2(3) 2_656 2_656
O1 Pu1 N2 148.5(3) . 2_656
O1 Pu1 N2 72.8(3) 2_656 2_656
O2 Pu1 N2 70.2(3) . .
O2 Pu1 N2 78.0(3) 2_656 .
O1 Pu1 N2 72.8(3) . .
O1 Pu1 N2 148.5(3) 2_656 .
N2 Pu1 N2 80.1(4) 2_656 .
O2 Pu1 N1 71.4(3) . 2_656
O2 Pu1 N1 150.0(3) 2_656 2_656
O1 Pu1 N1 75.6(3) . 2_656
O1 Pu1 N1 71.9(3) 2_656 2_656
N2 Pu1 N1 133.3(3) 2_656 2_656
N2 Pu1 N1 119.4(3) . 2_656
O2 Pu1 N1 150.0(3) . .
O2 Pu1 N1 71.4(3) 2_656 .
O1 Pu1 N1 71.9(3) . .
O1 Pu1 N1 75.6(3) 2_656 .
N2 Pu1 N1 119.4(3) 2_656 .
N2 Pu1 N1 133.3(3) . .
N1 Pu1 N1 79.5(4) 2_656 .
C3 N1 C16 115.0(9) . .
C3 N1 Pu1 129.3(7) . .
C16 N1 Pu1 115.7(6) . .
C32 N2 C45 112.7(9) . .
C32 N2 Pu1 128.9(7) . .
C45 N2 Pu1 118.1(7) . .
C1 O1 Pu1 143.1(7) . .
C30 O2 Pu1 145.6(7) . .
O1 C1 C2 123.9(10) . .
O1 C1 C4 114.5(10) . .
C2 C1 C4 121.6(10) . .
C1 C2 C3 127.0(11) . .
N1 C3 C2 124.0(11) . .
N1 C3 C10 121.4(10) . .
C2 C3 C10 114.4(10) . .
C5 C4 C9 117.3(10) . .
C5 C4 C1 120.6(10) . .
C9 C4 C1 122.1(10) . .
C6 C5 C4 120.5(12) . .
C5 C6 C7 122.2(12) . .
C8 C7 C6 118.3(12) . .
C7 C8 C9 120.5(13) . .
C8 C9 C4 121.3(12) . .
C11 C10 C15 119.4(13) . .
C11 C10 C3 119.2(13) . .
C15 C10 C3 121.4(14) . .
C12 C11 C10 119.5(16) . .
C11 C12 C13 122.4(17) . .
C12 C13 C14 120.0(15) . .
C15 C14 C13 119.2(17) . .
C14 C15 C10 119.5(16) . .
C21 C16 C17 122.6(10) . .
C21 C16 N1 117.5(10) . .
C17 C16 N1 119.7(10) . .
C16 C17 C18 120.3(11) . .
C19 C18 C17 115.7(11) . .
C19 C18 C22 122.6(11) . .
C17 C18 C22 121.5(11) . .
C18 C19 C20 125.2(11) . .
C21 C20 C19 116.9(11) . .
C21 C20 C26 119.0(12) . .
C19 C20 C26 124.0(11) . .
C16 C21 C20 119.2(11) . .
C18 C22 C24 108.7(11) . .
C18 C22 C25 113.5(11) . .
C24 C22 C25 109.9(13) . .
C18 C22 C23 108.1(11) . .
C24 C22 C23 108.6(11) . .
C25 C22 C23 107.8(13) . .
C27 C26 C28 111.2(13) . .
C27 C26 C29 107.1(12) . .
C28 C26 C29 107.5(12) . .
C27 C26 C20 109.2(12) . .
C28 C26 C20 109.3(11) . .
C29 C26 C20 112.6(12) . .
O2 C30 C31 122.8(11) . .
O2 C30 C33 116.2(10) . .
C31 C30 C33 121.0(11) . .
C30 C31 C32 123.2(11) . .
N2 C32 C31 125.0(10) . .
N2 C32 C39 125.2(11) . .
C31 C32 C39 109.8(10) . .
C38 C33 C34 117.5(12) . .
C38 C33 C30 119.3(11) . .
C34 C33 C30 123.2(11) . .
C35 C34 C33 121.2(13) . .
C36 C35 C34 120.7(14) . .
C37 C36 C35 118.3(13) . .
C36 C37 C38 122.1(13) . .
C33 C38 C37 120.2(12) . .
C40 C39 C44 117.3(12) . .
C40 C39 C32 123.0(11) . .
C44 C39 C32 119.6(12) . .
C39 C40 C41 124.0(14) . .
C40 C41 C42 117.1(15) . .
C43 C42 C41 121.2(13) . .
C42 C43 C44 119.2(14) . .
C43 C44 C39 120.8(13) . .
C50 C45 C46 118.7(11) . .
C50 C45 N2 123.6(11) . .
C46 C45 N2 117.7(10) . .
C47 C46 C45 121.2(11) . .
C48 C47 C46 117.7(11) . .
C48 C47 C51 121.3(11) . .
C46 C47 C51 121.0(11) . .
C49 C48 C47 124.0(12) . .
C48 C49 C50 117.3(12) . .
C48 C49 C55 124.6(11) . .
C50 C49 C55 118.1(11) . .
C45 C50 C49 121.0(11) . .
C52 C51 C47 113.4(11) . .
C52 C51 C53 109.3(14) . .
C47 C51 C53 107.2(11) . .
C52 C51 C54 108.0(13) . .
C47 C51 C54 109.6(12) . .
C53 C51 C54 109.3(12) . .
C56 C55 C49 111.5(10) . .
C56 C55 C57 109.4(12) . .
C49 C55 C57 109.6(11) . .
C56 C55 C58 108.4(11) . .
C49 C55 C58 110.8(11) . .
C57 C55 C58 107.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pu1 O2 2.177(10) .
Pu1 O2 2.177(10) 2_656
Pu1 O1 2.197(8) .
Pu1 O1 2.197(8) 2_656
Pu1 N2 2.557(9) 2_656
Pu1 N2 2.557(9) .
Pu1 N1 2.597(9) 2_656
Pu1 N1 2.597(9) .
N1 C3 1.311(13) .
N1 C16 1.466(13) .
N2 C32 1.305(14) .
N2 C45 1.427(14) .
O1 C1 1.329(12) .
O2 C30 1.304(13) .
C1 C2 1.342(15) .
C1 C4 1.483(14) .
C2 C3 1.436(15) .
C3 C10 1.502(18) .
C4 C5 1.399(16) .
C4 C9 1.404(15) .
C5 C6 1.364(15) .
C6 C7 1.382(18) .
C7 C8 1.380(19) .
C8 C9 1.381(15) .
C10 C11 1.40(2) .
C10 C15 1.42(2) .
C11 C12 1.36(2) .
C12 C13 1.36(3) .
C13 C14 1.41(3) .
C14 C15 1.39(2) .
C16 C21 1.358(15) .
C16 C17 1.386(16) .
C17 C18 1.399(15) .
C18 C19 1.375(17) .
C18 C22 1.496(17) .
C19 C20 1.398(18) .
C20 C21 1.397(15) .
C20 C26 1.531(17) .
C22 C24 1.510(19) .
C22 C25 1.53(2) .
C22 C23 1.536(18) .
C26 C27 1.508(19) .
C26 C28 1.516(19) .
C26 C29 1.525(18) .
C30 C31 1.360(15) .
C30 C33 1.494(17) .
C31 C32 1.454(18) .
C32 C39 1.514(16) .
C33 C38 1.368(16) .
C33 C34 1.394(17) .
C34 C35 1.37(2) .
C35 C36 1.369(19) .
C36 C37 1.352(18) .
C37 C38 1.389(19) .
C39 C40 1.369(19) .
C39 C44 1.397(18) .
C40 C41 1.373(18) .
C41 C42 1.39(2) .
C42 C43 1.38(2) .
C43 C44 1.385(17) .
C45 C50 1.344(16) .
C45 C46 1.404(16) .
C46 C47 1.382(16) .
C47 C48 1.365(16) .
C47 C51 1.539(17) .
C48 C49 1.340(16) .
C49 C50 1.438(16) .
C49 C55 1.528(17) .
C51 C52 1.492(18) .
C51 C53 1.56(2) .
C51 C54 1.58(2) .
C55 C56 1.519(17) .
C55 C57 1.539(18) .
C55 C58 1.553(18) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.087 0.000 0.711 1228 352 '8 thf'
2 -0.004 0.500 0.246 1228 352 '8 thf'
