#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321306.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_4321306
loop_
_publ_author_name
'Evelyn M. Bond'
'Eileen N. Duesler'
'Robert T. Paine'
'Mary P. Neu'
'John H. Matonic'
'Brian L. Scott'
_publ_section_title
;
 Synthesis and Molecular Structure of a Plutonium(IV) Coordination
 Complex: [Pu(NO3)2{2,6-[(C6H5)2P(O)CH2]2C5H3NO}2](NO3)2.1.5H2O.0.5MeOH
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4152
_journal_page_last               4155
_journal_paper_doi               10.1021/ic000146z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C62.5 H58.5 N6 O20 P4 Pu'
_chemical_formula_weight         1579.53
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.640(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1011(9)
_cell_length_b                   18.2873(9)
_cell_length_c                   21.507(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     7118.5(6)
_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 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Bruker-P4/CCD
_diffrn_measurement_method       'ω and 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25691
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   'empirical (SADABS, Sheldrick, 1996)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3158
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.172
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         -0.483
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 'calc w=1/[σ²(Fo²)+(0.0476P)²+12.5164P] where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1039
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          8274
_reflns_number_total             9880
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000146z.cif
_cod_data_source_block           punopopo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7118.6(6)
_cod_original_formula_sum        'C62.50 H58.50 N6 O20 P4 Pu'
_cod_database_code               4321306
loop_
_publ_contact_author
;
Mary P. Neu
mneu@lanl.gov
;
;
Robert Paine
rtpaine@unm.edu
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pu1 Pu 0.481667(12) 0.217036(10) 0.201533(10) 0.03678(9) Uani 1 d . .
P1 P 0.44164(9) 0.02503(8) 0.21640(9) 0.0462(4) Uani 1 d . .
P2 P 0.61335(8) 0.24950(8) 0.11123(8) 0.0404(4) Uani 1 d . .
P3 P 0.54379(9) 0.40382(8) 0.24830(8) 0.0428(4) Uani 1 d . .
P4 P 0.28556(9) 0.20452(9) 0.09838(9) 0.0469(4) Uani 1 d . .
N1 N 0.5051(3) 0.0954(2) 0.0928(2) 0.0398(11) Uani 1 d . .
N2 N 0.3925(3) 0.3594(2) 0.1100(2) 0.0419(12) Uani 1 d . .
N3 N 0.6230(3) 0.1350(3) 0.2784(3) 0.0587(15) Uani 1 d . .
N4 N 0.4017(3) 0.2804(3) 0.2884(3) 0.062(2) Uani 1 d . .
O1 O 0.4632(2) 0.1021(2) 0.2382(2) 0.0490(10) Uani 1 d . .
O2 O 0.5824(2) 0.2512(2) 0.1671(2) 0.0438(9) Uani 1 d . .
O3 O 0.5319(2) 0.3239(2) 0.2581(2) 0.0490(10) Uani 1 d . .
O4 O 0.3537(2) 0.1894(2) 0.1545(2) 0.0499(10) Uani 1 d . .
O5 O 0.4631(2) 0.1477(2) 0.1058(2) 0.0428(9) Uani 1 d . .
O6 O 0.4410(2) 0.3042(2) 0.1182(2) 0.0436(10) Uani 1 d . .
O3A O 0.5964(3) 0.1135(3) 0.2213(3) 0.0667(13) Uani 1 d . .
O3B O 0.6776(3) 0.1094(3) 0.3181(3) 0.089(2) Uani 1 d . .
O3C O 0.5888(2) 0.1894(2) 0.2958(2) 0.0575(11) Uani 1 d . .
O4A O 0.3882(3) 0.3104(3) 0.2332(3) 0.0671(13) Uani 1 d . .
O4B O 0.3770(4) 0.3015(3) 0.3300(3) 0.098(2) Uani 1 d . .
O4C O 0.4425(3) 0.2239(2) 0.2981(2) 0.0625(13) Uani 1 d . .
C1 C 0.4270(3) 0.0108(3) 0.1302(3) 0.049(2) Uani 1 d . .
H1A H 0.4108(3) -0.0393(3) 0.1197(3) 0.059 Uiso 1 calc R .
H1B H 0.3868(3) 0.0423(3) 0.1057(3) 0.059 Uiso 1 calc R .
C2 C 0.5593(4) 0.1915(3) 0.0450(3) 0.0465(15) Uani 1 d . .
H2A H 0.5095(4) 0.2108(3) 0.0286(3) 0.056 Uiso 1 calc R .
H2B H 0.5803(4) 0.1937(3) 0.0095(3) 0.056 Uiso 1 calc R .
C3 C 0.5004(3) 0.4352(3) 0.1650(3) 0.048(2) Uani 1 d . .
H3A H 0.5115(3) 0.4868(3) 0.1636(3) 0.057 Uiso 1 calc R .
H3B H 0.5240(3) 0.4100(3) 0.1372(3) 0.057 Uiso 1 calc R .
C4 C 0.2999(4) 0.2728(3) 0.0438(3) 0.051(2) Uani 1 d . .
H4A H 0.3385(4) 0.2561(3) 0.0269(3) 0.061 Uiso 1 calc R .
H4B H 0.2549(4) 0.2777(3) 0.0069(3) 0.061 Uiso 1 calc R .
C5 C 0.4915(3) 0.0242(3) 0.1061(3) 0.0445(14) Uani 1 d . .
C6 C 0.5347(4) -0.0301(3) 0.0922(3) 0.051(2) Uani 1 d . .
H6A H 0.5265(4) -0.0787(3) 0.1006(3) 0.061 Uiso 1 calc R .
C7 C 0.5895(3) -0.0128(4) 0.0661(3) 0.052(2) Uani 1 d . .
H7A H 0.6198(3) -0.0492(4) 0.0586(3) 0.063 Uiso 1 calc R .
C8 C 0.5991(4) 0.0592(4) 0.0512(3) 0.053(2) Uani 1 d . .
H8A H 0.6354(4) 0.0709(4) 0.0325(3) 0.064 Uiso 1 calc R .
C9 C 0.5556(3) 0.1140(3) 0.0637(3) 0.0439(14) Uani 1 d . .
C10 C 0.3210(3) 0.3468(3) 0.0746(3) 0.050(2) Uani 1 d . .
C11 C 0.2718(4) 0.4036(4) 0.0663(4) 0.069(2) Uani 1 d . .
H11A H 0.2223(4) 0.3960(4) 0.0427(4) 0.083 Uiso 1 calc R .
C12 C 0.2951(4) 0.4725(4) 0.0926(4) 0.074(2) Uani 1 d . .
H12A H 0.2616(4) 0.5107(4) 0.0877(4) 0.089 Uiso 1 calc R .
C13 C 0.3681(4) 0.4823(4) 0.1257(3) 0.061(2) Uani 1 d . .
H13A H 0.3845(4) 0.5282(4) 0.1427(3) 0.073 Uiso 1 calc R .
C14 C 0.4188(3) 0.4259(3) 0.1348(3) 0.0454(15) Uani 1 d . .
C15 C 0.3553(4) 0.0032(3) 0.2273(3) 0.052(2) Uani 1 d . .
C16 C 0.3228(4) 0.0529(4) 0.2583(4) 0.070(2) Uani 1 d . .
H16A H 0.3463(4) 0.0967(4) 0.2744(4) 0.083 Uiso 1 calc R .
C17 C 0.2544(5) 0.0362(5) 0.2647(5) 0.091(3) Uani 1 d . .
H17A H 0.2318(5) 0.0699(5) 0.2845(5) 0.109 Uiso 1 calc R .
C18 C 0.2202(5) -0.0279(6) 0.2429(5) 0.097(3) Uani 1 d . .
H18A H 0.1747(5) -0.0383(6) 0.2481(5) 0.116 Uiso 1 calc R .
C19 C 0.2527(5) -0.0773(5) 0.2131(5) 0.091(3) Uani 1 d . .
H19A H 0.2290(5) -0.1213(5) 0.1980(5) 0.110 Uiso 1 calc R .
C20 C 0.3200(4) -0.0629(4) 0.2053(4) 0.073(2) Uani 1 d . .
H20A H 0.3418(4) -0.0971(4) 0.1853(4) 0.088 Uiso 1 calc R .
C21 C 0.5105(4) -0.0376(3) 0.2632(4) 0.055(2) Uani 1 d . .
C22 C 0.5181(4) -0.1073(4) 0.2406(4) 0.068(2) Uani 1 d . .
H22A H 0.4876(4) -0.1220(4) 0.1995(4) 0.081 Uiso 1 calc R .
C23 C 0.5704(5) -0.1545(5) 0.2783(6) 0.090(3) Uani 1 d . .
H23A H 0.5751(5) -0.2012(5) 0.2629(6) 0.108 Uiso 1 calc R .
C24 C 0.6151(6) -0.1329(6) 0.3379(6) 0.102(3) Uani 1 d . .
H24A H 0.6505(6) -0.1651(6) 0.3632(6) 0.122 Uiso 1 calc R .
C25 C 0.6092(5) -0.0640(6) 0.3619(5) 0.106(3) Uani 1 d . .
H25A H 0.6402(5) -0.0500(6) 0.4031(5) 0.127 Uiso 1 calc R .
C26 C 0.5557(5) -0.0151(5) 0.3235(4) 0.081(2) Uani 1 d . .
H26A H 0.5512(5) 0.0317(5) 0.3387(4) 0.097 Uiso 1 calc R .
C27 C 0.7067(3) 0.2158(3) 0.1383(3) 0.049(2) Uani 1 d . .
C28 C 0.7422(4) 0.2062(3) 0.2051(4) 0.058(2) Uani 1 d . .
H28A H 0.7173(4) 0.2148(3) 0.2351(4) 0.069 Uiso 1 calc R .
C29 C 0.8153(4) 0.1835(4) 0.2264(5) 0.081(3) Uani 1 d . .
H29A H 0.8397(4) 0.1770(4) 0.2710(5) 0.098 Uiso 1 calc R .
C30 C 0.8519(5) 0.1704(4) 0.1816(6) 0.091(3) Uani 1 d . .
H30A H 0.9008(5) 0.1549(4) 0.1964(6) 0.110 Uiso 1 calc R .
C31 C 0.8179(5) 0.1799(4) 0.1170(6) 0.080(3) Uani 1 d . .
H31A H 0.8437(5) 0.1710(4) 0.0877(6) 0.096 Uiso 1 calc R .
C32 C 0.7442(4) 0.2029(4) 0.0931(4) 0.068(2) Uani 1 d . .
H32A H 0.7208(4) 0.2095(4) 0.0484(4) 0.081 Uiso 1 calc R .
C33 C 0.6173(3) 0.3392(3) 0.0781(3) 0.0479(15) Uani 1 d . .
C34 C 0.6733(4) 0.3864(4) 0.1117(3) 0.058(2) Uani 1 d . .
H34A H 0.7105(4) 0.3699(4) 0.1486(3) 0.069 Uiso 1 calc R .
C35 C 0.6744(5) 0.4574(4) 0.0909(4) 0.074(2) Uani 1 d . .
H35A H 0.7116(5) 0.4892(4) 0.1142(4) 0.088 Uiso 1 calc R .
C36 C 0.6211(6) 0.4809(5) 0.0364(4) 0.091(3) Uani 1 d . .
H36A H 0.6225(6) 0.5288(5) 0.0223(4) 0.109 Uiso 1 calc R .
C37 C 0.5656(6) 0.4357(5) 0.0018(4) 0.092(3) Uani 1 d . .
H37A H 0.5297(6) 0.4530(5) -0.0357(4) 0.110 Uiso 1 calc R .
C38 C 0.5624(4) 0.3641(4) 0.0221(3) 0.067(2) Uani 1 d . .
H38A H 0.5243(4) 0.3332(4) -0.0011(3) 0.080 Uiso 1 calc R .
C39 C 0.5104(4) 0.4588(4) 0.3025(3) 0.053(2) Uani 1 d . .
C40 C 0.4911(4) 0.5316(4) 0.2900(4) 0.064(2) Uani 1 d . .
H40A H 0.4936(4) 0.5532(4) 0.2516(4) 0.076 Uiso 1 calc R .
C41 C 0.4683(5) 0.5721(5) 0.3336(5) 0.089(3) Uani 1 d . .
H41A H 0.4546(5) 0.6208(5) 0.3245(5) 0.107 Uiso 1 calc R .
C42 C 0.4657(6) 0.5411(6) 0.3893(6) 0.109(4) Uani 1 d . .
H42A H 0.4513(6) 0.5689(6) 0.4193(6) 0.131 Uiso 1 calc R .
C43 C 0.4841(6) 0.4690(7) 0.4027(5) 0.111(4) Uani 1 d . .
H43A H 0.4812(6) 0.4482(7) 0.4413(5) 0.134 Uiso 1 calc R .
C44 C 0.5069(5) 0.4267(4) 0.3593(4) 0.076(2) Uani 1 d . .
H44A H 0.5196(5) 0.3778(4) 0.3683(4) 0.091 Uiso 1 calc R .
C45 C 0.6401(4) 0.4210(3) 0.2648(3) 0.048(2) Uani 1 d . .
C46 C 0.6902(4) 0.3645(4) 0.2864(3) 0.057(2) Uani 1 d . .
H46A H 0.6739(4) 0.3186(4) 0.2942(3) 0.068 Uiso 1 calc R .
C47 C 0.7642(4) 0.3765(5) 0.2964(4) 0.078(2) Uani 1 d . .
H47A H 0.7980(4) 0.3387(5) 0.3117(4) 0.093 Uiso 1 calc R .
C48 C 0.7884(4) 0.4438(5) 0.2838(4) 0.076(2) Uani 1 d . .
H48A H 0.8382(4) 0.4512(5) 0.2896(4) 0.091 Uiso 1 calc R .
C49 C 0.7395(4) 0.4998(4) 0.2630(4) 0.076(2) Uani 1 d . .
H49A H 0.7563(4) 0.5455(4) 0.2552(4) 0.091 Uiso 1 calc R .
C50 C 0.6658(4) 0.4896(4) 0.2533(4) 0.062(2) Uani 1 d . .
H50A H 0.6329(4) 0.5282(4) 0.2392(4) 0.074 Uiso 1 calc R .
C51 C 0.2118(4) 0.2329(4) 0.1279(4) 0.062(2) Uani 1 d . .
C52 C 0.2208(5) 0.2311(5) 0.1936(5) 0.090(3) Uani 1 d . .
H52A H 0.2658(5) 0.2158(5) 0.2228(5) 0.108 Uiso 1 calc R .
C53 C 0.1647(8) 0.2512(7) 0.2174(7) 0.126(5) Uani 1 d . .
H53A H 0.1719(8) 0.2500(7) 0.2623(7) 0.152 Uiso 1 calc R .
C54 C 0.1003(9) 0.2723(7) 0.1757(10) 0.138(6) Uani 1 d . .
H54A H 0.0625(9) 0.2854(7) 0.1920(10) 0.165 Uiso 1 calc R .
C55 C 0.0875(7) 0.2755(7) 0.1090(10) 0.150(6) Uani 1 d . .
H55A H 0.0421(7) 0.2908(7) 0.0806(10) 0.180 Uiso 1 calc R .
C56 C 0.1456(5) 0.2546(6) 0.0853(6) 0.111(4) Uani 1 d . .
H56A H 0.1386(5) 0.2558(6) 0.0405(6) 0.133 Uiso 1 calc R .
C57 C 0.2516(3) 0.1247(3) 0.0490(3) 0.048(2) Uani 1 d . .
C58 C 0.2559(4) 0.1155(4) -0.0135(3) 0.061(2) Uani 1 d . .
H58A H 0.2763(4) 0.1521(4) -0.0324(3) 0.073 Uiso 1 calc R .
C59 C 0.2300(4) 0.0520(4) -0.0481(4) 0.074(2) Uani 1 d . .
H59A H 0.2325(4) 0.0462(4) -0.0903(4) 0.089 Uiso 1 calc R .
C60 C 0.2009(5) -0.0016(4) -0.0207(4) 0.084(2) Uani 1 d . .
H60A H 0.1825(5) -0.0437(4) -0.0445(4) 0.100 Uiso 1 calc R .
C61 C 0.1982(5) 0.0057(4) 0.0419(5) 0.086(3) Uani 1 d . .
H61A H 0.1800(5) -0.0323(4) 0.0611(5) 0.104 Uiso 1 calc R .
C62 C 0.2225(4) 0.0694(4) 0.0764(4) 0.070(2) Uani 1 d . .
H62A H 0.2191(4) 0.0749(4) 0.1183(4) 0.084 Uiso 1 calc R .
N2 N 0.9048(5) 0.2571(5) 0.4101(4) 0.089(2) Uani 1 d . .
O6N O 0.8888(4) 0.3026(4) 0.4443(4) 0.111(2) Uani 1 d . .
O3N O 0.3782(5) -0.1538(4) 0.0794(4) 0.134(3) Uani 1 d . .
N1 N 0.3738(6) -0.2132(6) 0.0994(5) 0.121(3) Uani 1 d . .
O5N O 0.9397(6) 0.2787(5) 0.3736(5) 0.154(4) Uani 1 d . .
O2N O 0.3593(6) -0.2670(5) 0.0610(5) 0.166(4) Uani 1 d . .
O4N O 0.8953(5) 0.1932(5) 0.4132(5) 0.162(4) Uani 1 d . .
O1N O 0.3912(7) -0.2305(7) 0.1573(5) 0.201(5) Uani 1 d . .
O1W O 0.9977(5) 0.1323(5) 0.3379(4) 0.131(3) Uiso 1 d . .
H2W H 1.0398(61) 0.1620(64) 0.3235(51) 0.157 Uiso 1 d . .
H1W H 0.9610(62) 0.1082(62) 0.3549(54) 0.157 Uiso 1 d . .
O1M O 0.2567(10) 0.6444(10) 0.0958(9) 0.147(6) Uiso 0.50 d P .
O2W O 0.1197(11) 0.3296(11) -0.0606(9) 0.170(7) Uiso 0.50 d P .
C1M C 0.1846(20) 0.6776(20) 0.0571(17) 0.184(12) Uiso 0.50 d P .
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'
P P 0.1023 0.0942 '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
O1 Pu1 O6 146.29(14) . . ?
O1 Pu1 O3 131.62(14) . . ?
O6 Pu1 O3 79.05(14) . . ?
O1 Pu1 O5 79.13(14) . . ?
O6 Pu1 O5 77.02(13) . . ?
O3 Pu1 O5 146.04(13) . . ?
O1 Pu1 O2 125.26(14) . . ?
O6 Pu1 O2 71.52(13) . . ?
O3 Pu1 O2 72.65(14) . . ?
O5 Pu1 O2 77.11(13) . . ?
O1 Pu1 O4 72.83(14) . . ?
O6 Pu1 O4 76.93(14) . . ?
O3 Pu1 O4 126.34(14) . . ?
O5 Pu1 O4 70.47(14) . . ?
O2 Pu1 O4 138.82(14) . . ?
O1 Pu1 O4C 68.45(14) . . ?
O6 Pu1 O4C 120.21(14) . . ?
O3 Pu1 O4C 72.48(14) . . ?
O5 Pu1 O4C 141.07(15) . . ?
O2 Pu1 O4C 139.6(2) . . ?
O4 Pu1 O4C 79.6(2) . . ?
O1 Pu1 O3C 72.87(15) . . ?
O6 Pu1 O3C 140.07(14) . . ?
O3 Pu1 O3C 69.14(15) . . ?
O5 Pu1 O3C 118.08(14) . . ?
O2 Pu1 O3C 76.29(14) . . ?
O4 Pu1 O3C 141.90(15) . . ?
O4C Pu1 O3C 72.8(2) . . ?
O1 Pu1 O4A 107.60(14) . . ?
O6 Pu1 O4A 71.30(14) . . ?
O3 Pu1 O4A 62.41(14) . . ?
O5 Pu1 O4A 129.34(14) . . ?
O2 Pu1 O4A 125.59(14) . . ?
O4 Pu1 O4A 64.60(14) . . ?
O4C Pu1 O4A 49.0(2) . . ?
O3C Pu1 O4A 111.6(2) . . ?
O1 Pu1 O3A 62.27(14) . . ?
O6 Pu1 O3A 128.61(14) . . ?
O3 Pu1 O3A 108.19(14) . . ?
O5 Pu1 O3A 70.25(14) . . ?
O2 Pu1 O3A 63.40(14) . . ?
O4 Pu1 O3A 124.32(14) . . ?
O4C Pu1 O3A 110.1(2) . . ?
O3C Pu1 O3A 47.83(15) . . ?
O4A Pu1 O3A 157.9(2) . . ?
O1 Pu1 N4 88.59(15) . . ?
O6 Pu1 N4 95.9(2) . . ?
O3 Pu1 N4 63.83(15) . . ?
O5 Pu1 N4 142.3(2) . . ?
O2 Pu1 N4 136.32(15) . . ?
O4 Pu1 N4 71.9(2) . . ?
O4C Pu1 N4 24.26(15) . . ?
O3C Pu1 N4 91.2(2) . . ?
O4A Pu1 N4 24.78(15) . . ?
O3A Pu1 N4 133.7(2) . . ?
O1 P1 C15 110.0(3) . . ?
O1 P1 C21 110.3(3) . . ?
C15 P1 C21 109.0(3) . . ?
O1 P1 C1 113.2(3) . . ?
C15 P1 C1 104.9(3) . . ?
C21 P1 C1 109.3(3) . . ?
O2 P2 C27 110.6(3) . . ?
O2 P2 C33 112.1(3) . . ?
C27 P2 C33 106.1(3) . . ?
O2 P2 C2 111.8(3) . . ?
C27 P2 C2 108.1(3) . . ?
C33 P2 C2 107.9(3) . . ?
O3 P3 C45 109.6(3) . . ?
O3 P3 C39 110.5(3) . . ?
C45 P3 C39 109.1(3) . . ?
O3 P3 C3 113.9(3) . . ?
C45 P3 C3 104.9(3) . . ?
C39 P3 C3 108.6(3) . . ?
O4 P4 C4 112.4(3) . . ?
O4 P4 C51 110.4(3) . . ?
C4 P4 C51 109.3(3) . . ?
O4 P4 C57 112.6(3) . . ?
C4 P4 C57 106.3(3) . . ?
C51 P4 C57 105.5(3) . . ?
O5 N1 C9 118.9(5) . . ?
O5 N1 C5 118.0(4) . . ?
C9 N1 C5 123.0(5) . . ?
O6 N2 C10 118.4(5) . . ?
O6 N2 C14 118.0(5) . . ?
C10 N2 C14 123.6(5) . . ?
O3B N3 O3A 124.5(6) . . ?
O3B N3 O3C 119.1(6) . . ?
O3A N3 O3C 116.3(6) . . ?
O4B N4 O4A 123.5(6) . . ?
O4B N4 O4C 120.4(6) . . ?
O4A N4 O4C 116.1(6) . . ?
O4B N4 Pu1 171.2(5) . . ?
O4A N4 Pu1 64.7(3) . . ?
O4C N4 Pu1 51.7(3) . . ?
P1 O1 Pu1 143.5(3) . . ?
P2 O2 Pu1 144.8(2) . . ?
P3 O3 Pu1 142.6(2) . . ?
P4 O4 Pu1 144.8(2) . . ?
N1 O5 Pu1 129.7(3) . . ?
N2 O6 Pu1 131.3(3) . . ?
N3 O3A Pu1 89.3(4) . . ?
N3 O3C Pu1 106.5(4) . . ?
N4 O4A Pu1 90.5(4) . . ?
N4 O4C Pu1 104.0(4) . . ?
C5 C1 P1 117.1(4) . . ?
C9 C2 P2 114.3(4) . . ?
C14 C3 P3 118.5(4) . . ?
C10 C4 P4 114.4(5) . . ?
N1 C5 C6 118.0(5) . . ?
N1 C5 C1 117.1(5) . . ?
C6 C5 C1 124.7(5) . . ?
C7 C6 C5 120.5(6) . . ?
C6 C7 C8 119.4(6) . . ?
C7 C8 C9 120.8(6) . . ?
N1 C9 C8 118.1(6) . . ?
N1 C9 C2 118.0(5) . . ?
C8 C9 C2 123.9(6) . . ?
N2 C10 C11 118.0(6) . . ?
N2 C10 C4 118.7(5) . . ?
C11 C10 C4 123.2(6) . . ?
C10 C11 C12 120.9(7) . . ?
C13 C12 C11 118.2(7) . . ?
C12 C13 C14 122.0(6) . . ?
N2 C14 C13 117.2(6) . . ?
N2 C14 C3 118.4(5) . . ?
C13 C14 C3 124.2(5) . . ?
C16 C15 C20 119.4(6) . . ?
C16 C15 P1 119.5(5) . . ?
C20 C15 P1 121.1(5) . . ?
C15 C16 C17 118.9(7) . . ?
C18 C17 C16 121.4(8) . . ?
C17 C18 C19 119.7(8) . . ?
C18 C19 C20 120.9(8) . . ?
C19 C20 C15 119.7(8) . . ?
C26 C21 C22 120.1(7) . . ?
C26 C21 P1 117.8(5) . . ?
C22 C21 P1 122.1(6) . . ?
C23 C22 C21 120.6(9) . . ?
C24 C23 C22 119.7(9) . . ?
C23 C24 C25 121.3(9) . . ?
C24 C25 C26 119.3(10) . . ?
C21 C26 C25 118.9(8) . . ?
C28 C27 C32 120.4(6) . . ?
C28 C27 P2 119.0(5) . . ?
C32 C27 P2 120.5(6) . . ?
C29 C28 C27 119.2(8) . . ?
C30 C29 C28 120.2(9) . . ?
C31 C30 C29 120.9(8) . . ?
C30 C31 C32 121.0(8) . . ?
C31 C32 C27 118.3(8) . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 P2 118.9(5) . . ?
C38 C33 P2 121.6(5) . . ?
C35 C34 C33 120.5(7) . . ?
C36 C35 C34 119.7(7) . . ?
C35 C36 C37 121.2(7) . . ?
C36 C37 C38 120.3(8) . . ?
C37 C38 C33 118.8(7) . . ?
C44 C39 C40 120.0(6) . . ?
C44 C39 P3 117.5(5) . . ?
C40 C39 P3 122.5(5) . . ?
C41 C40 C39 120.6(8) . . ?
C42 C41 C40 119.5(9) . . ?
C41 C42 C43 121.0(9) . . ?
C42 C43 C44 120.6(9) . . ?
C39 C44 C43 118.3(8) . . ?
C46 C45 C50 119.0(6) . . ?
C46 C45 P3 119.5(5) . . ?
C50 C45 P3 121.4(5) . . ?
C47 C46 C45 120.0(7) . . ?
C48 C47 C46 120.3(7) . . ?
C49 C48 C47 120.1(7) . . ?
C48 C49 C50 120.8(7) . . ?
C49 C50 C45 119.9(7) . . ?
C56 C51 C52 119.0(8) . . ?
C56 C51 P4 120.7(7) . . ?
C52 C51 P4 120.2(6) . . ?
C51 C52 C53 121.5(11) . . ?
C54 C53 C52 119.2(13) . . ?
C53 C54 C55 122.4(12) . . ?
C54 C55 C56 117.7(12) . . ?
C51 C56 C55 120.2(11) . . ?
C62 C57 C58 119.0(6) . . ?
C62 C57 P4 117.6(5) . . ?
C58 C57 P4 123.4(5) . . ?
C59 C58 C57 120.2(7) . . ?
C60 C59 C58 120.1(7) . . ?
C59 C60 C61 120.5(7) . . ?
C60 C61 C62 119.9(8) . . ?
C57 C62 C61 120.2(7) . . ?
O4N N2 O6N 124.6(11) . . ?
O4N N2 O5N 118.1(10) . . ?
O6N N2 O5N 117.0(10) . . ?
O3N N1 O1N 125.5(11) . . ?
O3N N1 O2N 120.5(10) . . ?
O1N N1 O2N 113.4(11) . . ?
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 O1 2.310(4) . ?
Pu1 O6 2.338(4) . ?
Pu1 O3 2.339(4) . ?
Pu1 O5 2.346(4) . ?
Pu1 O2 2.357(4) . ?
Pu1 O4 2.382(4) . ?
Pu1 O4C 2.425(4) . ?
Pu1 O3C 2.429(4) . ?
Pu1 O4A 2.710(5) . ?
Pu1 O3A 2.824(5) . ?
Pu1 N4 2.998(6) . ?
P1 O1 1.502(4) . ?
P1 C15 1.784(6) . ?
P1 C21 1.791(7) . ?
P1 C1 1.803(6) . ?
P2 O2 1.499(4) . ?
P2 C27 1.798(6) . ?
P2 C33 1.801(6) . ?
P2 C2 1.810(6) . ?
P3 O3 1.504(4) . ?
P3 C45 1.787(7) . ?
P3 C39 1.805(6) . ?
P3 C3 1.810(6) . ?
P4 O4 1.490(4) . ?
P4 C4 1.794(7) . ?
P4 C51 1.797(7) . ?
P4 C57 1.800(6) . ?
N1 O5 1.334(6) . ?
N1 C9 1.351(7) . ?
N1 C5 1.376(7) . ?
N2 O6 1.343(6) . ?
N2 C10 1.354(8) . ?
N2 C14 1.358(7) . ?
N3 O3B 1.212(7) . ?
N3 O3A 1.233(7) . ?
N3 O3C 1.308(7) . ?
N4 O4B 1.202(7) . ?
N4 O4A 1.256(7) . ?
N4 O4C 1.270(7) . ?
C1 C5 1.502(8) . ?
C2 C9 1.482(8) . ?
C3 C14 1.495(8) . ?
C4 C10 1.504(8) . ?
C5 C6 1.382(8) . ?
C6 C7 1.374(9) . ?
C7 C8 1.382(9) . ?
C8 C9 1.382(8) . ?
C10 C11 1.372(9) . ?
C11 C12 1.395(10) . ?
C12 C13 1.359(10) . ?
C13 C14 1.384(9) . ?
C15 C16 1.385(9) . ?
C15 C20 1.391(9) . ?
C16 C17 1.391(10) . ?
C17 C18 1.351(12) . ?
C18 C19 1.366(12) . ?
C19 C20 1.375(10) . ?
C21 C26 1.372(11) . ?
C21 C22 1.387(9) . ?
C22 C23 1.373(11) . ?
C23 C24 1.352(13) . ?
C24 C25 1.380(14) . ?
C25 C26 1.410(11) . ?
C27 C28 1.391(9) . ?
C27 C32 1.399(10) . ?
C28 C29 1.386(10) . ?
C29 C30 1.380(13) . ?
C30 C31 1.344(13) . ?
C31 C32 1.400(11) . ?
C33 C34 1.385(9) . ?
C33 C38 1.395(9) . ?
C34 C35 1.377(9) . ?
C35 C36 1.353(11) . ?
C36 C37 1.363(12) . ?
C37 C38 1.389(10) . ?
C39 C44 1.376(10) . ?
C39 C40 1.384(9) . ?
C40 C41 1.371(10) . ?
C41 C42 1.341(13) . ?
C42 C43 1.371(14) . ?
C43 C44 1.386(11) . ?
C45 C46 1.383(9) . ?
C45 C50 1.397(9) . ?
C46 C47 1.378(10) . ?
C47 C48 1.372(11) . ?
C48 C49 1.362(11) . ?
C49 C50 1.367(10) . ?
C51 C56 1.361(11) . ?
C51 C52 1.368(11) . ?
C52 C53 1.378(13) . ?
C53 C54 1.33(2) . ?
C54 C55 1.38(2) . ?
C55 C56 1.415(15) . ?
C57 C62 1.374(9) . ?
C57 C58 1.384(9) . ?
C58 C59 1.382(9) . ?
C59 C60 1.352(11) . ?
C60 C61 1.370(11) . ?
C61 C62 1.379(10) . ?
N2 O4N 1.187(10) . ?
N2 O6N 1.213(9) . ?
N2 O5N 1.245(11) . ?
O3N N1 1.182(10) . ?
N1 O1N 1.224(12) . ?
N1 O2N 1.257(10) . ?
O1M C1M 1.49(3) . ?
