#------------------------------------------------------------------------------
#$Date: 2020-05-07 19:27:46 +0300 (Thu, 07 May 2020) $
#$Revision: 251864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134927.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_4134927
loop_
_publ_author_name
'Hastings, Ashley'
'Ray, Debmalya'
'Jeong, WooSeok'
'Gagliardi, Laura'
'Farha, Omar K.'
'Hixon, Amy E.'
_publ_section_title
;
 Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis
 of Pu-UiO-66.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01895
_journal_year                    2020
_chemical_formula_sum            'C84 H60 O24 Pu3'
_chemical_formula_weight         2179.32
_chemical_name_common            'Plutonium(IV) benzoate chain'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 116.2000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.596(3)
_cell_length_b                   15.3727(18)
_cell_length_c                   25.369(3)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      2.41
_cell_volume                     7906.8(17)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.650
_diffrn_reflns_theta_max         23.650
_diffrn_reflns_theta_min         1.004
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.6038
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0451
_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)+(0.0424P)²+19.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8526
_reflns_number_total             11898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01895_si_003.cif
_cod_data_source_block           p21c_a
_cod_original_cell_volume        7907.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134927
_shelx_shelxl_version_number     2018/1
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Pu1 Pu 0.42308(2) 0.09967(2) 0.49705(2) 0.03125(11) Uani 1 1 d . . . . .
Pu2 Pu 0.27363(2) 0.29391(2) 0.50285(2) 0.03763(12) Uani 1 1 d . . . . .
Pu3 Pu 0.09254(2) 0.43233(3) 0.50298(2) 0.04079(12) Uani 1 1 d . . . . .
O1 O 0.4077(3) -0.0458(5) 0.4762(3) 0.0513(19) Uani 1 1 d . . . . .
O2 O 0.4736(3) -0.1562(4) 0.4834(3) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.5682(4) -0.0777(5) 0.5901(3) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.4996(3) 0.0309(5) 0.5789(3) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.3994(3) 0.2328(4) 0.4488(3) 0.0452(18) Uani 1 1 d . . . . .
O6 O 0.3526(3) 0.3423(4) 0.4751(3) 0.0452(18) Uani 1 1 d . . . . .
O7 O 0.4351(3) 0.2055(5) 0.5643(3) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.3743(4) 0.2912(5) 0.5902(3) 0.057(2) Uani 1 1 d . . . . .
O9 O 0.3664(3) 0.0474(4) 0.5518(3) 0.0479(19) Uani 1 1 d . . . . .
O10 O 0.2928(4) 0.1532(5) 0.5324(3) 0.055(2) Uani 1 1 d . . . . .
O11 O 0.3122(3) 0.0920(4) 0.4299(3) 0.0419(17) Uani 1 1 d . . . . .
O12 O 0.2580(3) 0.2163(4) 0.4186(3) 0.0419(17) Uani 1 1 d . . . . .
O13 O 0.1689(3) 0.2231(5) 0.4646(3) 0.058(2) Uani 1 1 d . . . . .
O14 O 0.0943(4) 0.2898(5) 0.4847(4) 0.064(2) Uani 1 1 d . . . . .
O15 O 0.2054(3) 0.3807(4) 0.4303(3) 0.0511(19) Uani 1 1 d . . . . .
O16 O 0.1037(3) 0.4234(5) 0.4138(3) 0.061(2) Uani 1 1 d . . . . .
O17 O 0.2938(3) 0.4409(5) 0.5368(3) 0.0509(19) Uani 1 1 d . . . . .
O18 O 0.1942(3) 0.4824(4) 0.5244(3) 0.0502(19) Uani 1 1 d . . . . .
O19 O 0.2380(3) 0.3025(5) 0.5729(3) 0.054(2) Uani 1 1 d . . . . .
O20 O 0.1641(3) 0.3668(5) 0.5949(3) 0.058(2) Uani 1 1 d . . . . .
O21 O 0.1033(4) 0.5319(6) 0.5747(4) 0.078(3) Uani 1 1 d . . . . .
O22 O 0.0120(4) 0.5808(6) 0.5728(4) 0.078(3) Uani 1 1 d . . . . .
O23 O 0.0245(4) 0.3790(5) 0.5406(4) 0.076(3) Uani 1 1 d . . . . .
O24 O -0.0650(4) 0.4300(5) 0.5411(4) 0.066(2) Uani 1 1 d . . . . .
C1 C 0.4171(4) -0.1245(7) 0.4682(4) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.3581(5) -0.1826(7) 0.4422(4) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.2977(5) -0.1500(9) 0.4308(5) 0.069(4) Uani 1 1 d . . . . .
H3 H 0.293422 -0.091947 0.438917 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2431(7) -0.2025(13) 0.4072(8) 0.106(6) Uani 1 1 d . . . . .
H4 H 0.202016 -0.180519 0.400318 0.128 Uiso 1 1 calc R U . . .
C5 C 0.2491(8) -0.2870(13) 0.3940(7) 0.104(6) Uani 1 1 d . . . . .
H5 H 0.211766 -0.322161 0.378392 0.125 Uiso 1 1 calc R U . . .
C6 C 0.3081(9) -0.3208(9) 0.4031(7) 0.097(5) Uani 1 1 d . . . . .
H6 H 0.311348 -0.378273 0.393276 0.116 Uiso 1 1 calc R U . . .
C7 C 0.3648(7) -0.2673(8) 0.4277(6) 0.078(4) Uani 1 1 d . . . . .
H7 H 0.405840 -0.288934 0.434013 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5423(5) -0.0229(7) 0.6106(4) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.5583(7) -0.0275(10) 0.6739(4) 0.027(6) Uiso 0.5 1 d G . P A 1
C10 C 0.6187(6) -0.0572(9) 0.7163(6) 0.033(5) Uiso 0.5 1 d G . P A 1
H10 H 0.648447 -0.083288 0.705068 0.040 Uiso 0.5 1 calc R U P A 1
C11 C 0.6346(6) -0.0479(10) 0.7756(5) 0.056(6) Uiso 0.5 1 d G . P A 1
H11 H 0.675011 -0.067806 0.803968 0.067 Uiso 0.5 1 calc R U P A 1
C12 C 0.5901(7) -0.0089(10) 0.7925(4) 0.050(6) Uiso 0.5 1 d G . P A 1
H12 H 0.600767 -0.002718 0.832102 0.060 Uiso 0.5 1 calc R U P A 1
C13 C 0.5297(6) 0.0208(9) 0.7501(6) 0.048(6) Uiso 0.5 1 d G . P A 1
H13 H 0.499959 0.046889 0.761335 0.057 Uiso 0.5 1 calc R U P A 1
C14 C 0.5138(6) 0.0115(9) 0.6908(5) 0.037(5) Uiso 0.5 1 d G . P A 1
H14 H 0.473394 0.031408 0.662435 0.044 Uiso 0.5 1 calc R U P A 1
C9B C 0.5713(9) -0.0126(12) 0.6743(6) 0.039(7) Uiso 0.5 1 d G . P A 2
C10B C 0.6334(10) -0.0486(13) 0.7065(9) 0.095(11) Uiso 0.5 1 d G . P A 2
H10B H 0.655458 -0.074772 0.687279 0.114 Uiso 0.5 1 calc R U P A 2
C11B C 0.6625(8) -0.0454(14) 0.7676(9) 0.122(13) Uiso 0.5 1 d G . P A 2
H11B H 0.704105 -0.069513 0.789120 0.146 Uiso 0.5 1 calc R U P A 2
C12B C 0.6296(11) -0.0063(14) 0.7964(6) 0.100(10) Uiso 0.5 1 d G . P A 2
H12B H 0.649063 -0.004145 0.837180 0.120 Uiso 0.5 1 calc R U P A 2
C13B C 0.5674(11) 0.0298(13) 0.7641(8) 0.119(12) Uiso 0.5 1 d G . P A 2
H13B H 0.545373 0.055964 0.783399 0.142 Uiso 0.5 1 calc R U P A 2
C14B C 0.5383(8) 0.0266(12) 0.7031(8) 0.069(8) Uiso 0.5 1 d G . P A 2
H14B H 0.496724 0.050706 0.681557 0.083 Uiso 0.5 1 calc R U P A 2
C15 C 0.3886(4) 0.3123(7) 0.4518(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 0.4205(5) 0.3747(7) 0.4277(5) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.4550(5) 0.3455(7) 0.3990(5) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.460510 0.286058 0.396090 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4823(6) 0.4037(10) 0.3737(6) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.503942 0.383142 0.352375 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4772(9) 0.4912(10) 0.3806(9) 0.123(7) Uani 1 1 d . . . . .
H19 H 0.497596 0.530664 0.366109 0.148 Uiso 1 1 calc R U . . .
C20 C 0.4423(12) 0.5196(10) 0.4085(11) 0.177(11) Uani 1 1 d . . . . .
H20 H 0.436725 0.579176 0.411067 0.213 Uiso 1 1 calc R U . . .
C21 C 0.4145(9) 0.4630(9) 0.4335(7) 0.110(6) Uani 1 1 d . . . . .
H21 H 0.392087 0.484163 0.454007 0.133 Uiso 1 1 calc R U . . .
C22 C 0.4275(5) 0.2516(7) 0.6012(4) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.4852(8) 0.2501(14) 0.6625(6) 0.043(9) Uiso 0.5 1 d G . P B 1
C24 C 0.5449(9) 0.2174(14) 0.6678(6) 0.053(7) Uiso 0.5 1 d G . P B 1
H24 H 0.548723 0.198364 0.634648 0.063 Uiso 0.5 1 calc R U P B 1
C25 C 0.5990(7) 0.2132(14) 0.7227(8) 0.085(9) Uiso 0.5 1 d G . P B 1
H25 H 0.638933 0.191316 0.726221 0.102 Uiso 0.5 1 calc R U P B 1
C26 C 0.5933(7) 0.2417(13) 0.7722(6) 0.066(7) Uiso 0.5 1 d G . P B 1
H26 H 0.629457 0.238848 0.808958 0.079 Uiso 0.5 1 calc R U P B 1
C27 C 0.5336(9) 0.2744(12) 0.7670(6) 0.062(7) Uiso 0.5 1 d G . P B 1
H27 H 0.529771 0.293428 0.800123 0.074 Uiso 0.5 1 calc R U P B 1
C28 C 0.4795(7) 0.2786(12) 0.7121(8) 0.049(6) Uiso 0.5 1 d G . P B 1
H28 H 0.439560 0.300477 0.708550 0.058 Uiso 0.5 1 calc R U P B 1
C23B C 0.4772(10) 0.2655(16) 0.6596(7) 0.045(9) Uiso 0.5 1 d G . P B 2
C24B C 0.4594(9) 0.2973(16) 0.7019(10) 0.084(10) Uiso 0.5 1 d G . P B 2
H24B H 0.416211 0.314886 0.691102 0.101 Uiso 0.5 1 calc R U P B 2
C25B C 0.5062(12) 0.3030(16) 0.7602(9) 0.109(12) Uiso 0.5 1 d G . P B 2
H25B H 0.494227 0.324310 0.788436 0.131 Uiso 0.5 1 calc R U P B 2
C26B C 0.5707(10) 0.2768(16) 0.7762(8) 0.101(10) Uiso 0.5 1 d G . P B 2
H26B H 0.601993 0.280547 0.815258 0.121 Uiso 0.5 1 calc R U P B 2
C27B C 0.5885(9) 0.2449(16) 0.7340(11) 0.114(12) Uiso 0.5 1 d G . P B 2
H27B H 0.631744 0.227359 0.744746 0.137 Uiso 0.5 1 calc R U P B 2
C28B C 0.5418(12) 0.2393(16) 0.6757(9) 0.088(11) Uiso 0.5 1 d G . P B 2
H28B H 0.553729 0.217934 0.647411 0.105 Uiso 0.5 1 calc R U P B 2
C29 C 0.3185(5) 0.0819(7) 0.5562(5) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.2914(5) 0.0368(7) 0.5921(5) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.3277(7) -0.0243(8) 0.6335(6) 0.075(4) Uani 1 1 d . . . . .
H31 H 0.370240 -0.037926 0.639410 0.090 Uiso 1 1 calc R U . . .
C32 C 0.3001(9) -0.0661(10) 0.6670(7) 0.109(6) Uani 1 1 d . . . . .
H32 H 0.324218 -0.107705 0.694786 0.131 Uiso 1 1 calc R U . . .
C33 C 0.2376(10) -0.0448(10) 0.6581(9) 0.109(6) Uani 1 1 d . . . . .
H33 H 0.219081 -0.072863 0.679698 0.131 Uiso 1 1 calc R U . . .
C34 C 0.2025(7) 0.0164(11) 0.6185(8) 0.098(5) Uani 1 1 d . . . . .
H34 H 0.160282 0.030584 0.613425 0.118 Uiso 1 1 calc R U . . .
C35 C 0.2285(5) 0.0579(8) 0.5855(5) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.204038 0.100425 0.558665 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2637(4) 0.1407(7) 0.4027(4) 0.036(2) Uani 1 1 d . . . . .
C37 C 0.2081(4) 0.1041(7) 0.3496(4) 0.043(3) Uani 1 1 d . . . . .
C38 C 0.2153(6) 0.0260(8) 0.3267(5) 0.067(4) Uani 1 1 d . . . . .
H38 H 0.254547 -0.004723 0.345963 0.080 Uiso 1 1 calc R U . . .
C39 C 0.1662(7) -0.0082(10) 0.2758(6) 0.099(5) Uani 1 1 d . . . . .
H39 H 0.172629 -0.060254 0.260380 0.118 Uiso 1 1 calc R U . . .
C40 C 0.1084(7) 0.0354(11) 0.2489(7) 0.097(5) Uani 1 1 d . . . . .
H40 H 0.074535 0.011949 0.215372 0.116 Uiso 1 1 calc R U . . .
C41 C 0.0990(6) 0.1137(10) 0.2703(6) 0.076(4) Uani 1 1 d . . . . .
H41 H 0.059281 0.143195 0.250673 0.091 Uiso 1 1 calc R U . . .
C42 C 0.1486(5) 0.1491(8) 0.3211(5) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.142240 0.201864 0.335816 0.067 Uiso 1 1 calc R U . . .
C43 C 0.1146(5) 0.2248(7) 0.4659(5) 0.051(3) Uani 1 1 d . . . . .
C44 C 0.0721(5) 0.1465(7) 0.4495(4) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.0912(7) 0.0714(8) 0.4321(6) 0.077(4) Uani 1 1 d . . . . .
H45 H 0.131126 0.070265 0.429794 0.092 Uiso 1 1 calc R U . . .
C46 C 0.0525(8) -0.0026(9) 0.4181(6) 0.087(5) Uani 1 1 d . . . . .
H46 H 0.066000 -0.053207 0.406414 0.105 Uiso 1 1 calc R U . . .
C47 C -0.0071(9) 0.0002(11) 0.4217(6) 0.098(5) Uani 1 1 d . . . . .
H47 H -0.033852 -0.048828 0.412422 0.118 Uiso 1 1 calc R U . . .
C48 C -0.0265(7) 0.0757(12) 0.4389(7) 0.095(5) Uani 1 1 d . . . . .
H48 H -0.066539 0.077688 0.440988 0.114 Uiso 1 1 calc R U . . .
C49 C 0.0131(7) 0.1477(9) 0.4531(6) 0.077(4) Uani 1 1 d . . . . .
H49 H -0.000005 0.198147 0.465233 0.092 Uiso 1 1 calc R U . . .
C50 C 0.1505(5) 0.4167(6) 0.3992(5) 0.042(3) Uani 1 1 d . . . . .
C51 C 0.1397(5) 0.4517(6) 0.3412(5) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.1883(6) 0.4449(8) 0.3228(5) 0.061(3) Uani 1 1 d . . . . .
H52 H 0.228028 0.417731 0.346486 0.073 Uiso 1 1 calc R U . . .
C53 C 0.1781(7) 0.4784(9) 0.2692(6) 0.081(4) Uani 1 1 d . . . . .
H53 H 0.211078 0.472513 0.256958 0.097 Uiso 1 1 calc R U . . .
C54 C 0.1215(7) 0.5196(9) 0.2337(6) 0.076(4) Uani 1 1 d . . . . .
H54 H 0.116202 0.543348 0.198211 0.091 Uiso 1 1 calc R U . . .
C55 C 0.0716(6) 0.5258(8) 0.2511(6) 0.068(4) Uani 1 1 d . . . . .
H55 H 0.032128 0.552849 0.226675 0.081 Uiso 1 1 calc R U . . .
C56 C 0.0800(5) 0.4917(7) 0.3050(5) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.046323 0.495518 0.316528 0.068 Uiso 1 1 calc R U . . .
C57 C 0.2539(5) 0.4991(6) 0.5352(4) 0.037(2) Uani 1 1 d . . . . .
C58 C 0.2755(5) 0.5903(7) 0.5454(5) 0.044(3) Uani 1 1 d . . . . .
C59 C 0.3377(5) 0.6139(8) 0.5530(5) 0.058(3) Uani 1 1 d . . . . .
H59 H 0.366718 0.571829 0.551975 0.070 Uiso 1 1 calc R U . . .
C60 C 0.3570(7) 0.7013(9) 0.5621(6) 0.076(4) Uani 1 1 d . . . . .
H60 H 0.399372 0.716504 0.568268 0.091 Uiso 1 1 calc R U . . .
C61 C 0.3151(8) 0.7642(9) 0.5623(6) 0.081(4) Uani 1 1 d . . . . .
H61 H 0.328107 0.822198 0.567604 0.098 Uiso 1 1 calc R U . . .
C62 C 0.2528(8) 0.7410(9) 0.5544(6) 0.085(4) Uani 1 1 d . . . . .
H62 H 0.224107 0.783681 0.555370 0.102 Uiso 1 1 calc R U . . .
C63 C 0.2320(6) 0.6542(7) 0.5451(5) 0.063(3) Uani 1 1 d . . . . .
H63 H 0.189424 0.639520 0.538690 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2136(5) 0.3174(7) 0.6081(5) 0.044(3) Uani 1 1 d . . . . .
C65 C 0.2439(5) 0.2739(7) 0.6666(4) 0.043(3) Uani 1 1 d . . . . .
C66 C 0.2981(5) 0.2214(7) 0.6804(5) 0.054(3) Uani 1 1 d . . . . .
H66 H 0.315628 0.214124 0.653764 0.065 Uiso 1 1 calc R U . . .
C67 C 0.3262(5) 0.1796(8) 0.7340(5) 0.067(4) Uani 1 1 d . . . . .
H67 H 0.362388 0.143291 0.743318 0.080 Uiso 1 1 calc R U . . .
C68 C 0.3007(6) 0.1917(9) 0.7738(5) 0.068(4) Uani 1 1 d . . . . .
H68 H 0.320728 0.165115 0.810416 0.082 Uiso 1 1 calc R U . . .
C69 C 0.2460(6) 0.2427(10) 0.7597(5) 0.074(4) Uani 1 1 d . . . . .
H69 H 0.227902 0.249040 0.786086 0.089 Uiso 1 1 calc R U . . .
C70 C 0.2181(5) 0.2844(8) 0.7063(5) 0.059(3) Uani 1 1 d . . . . .
H70 H 0.181579 0.320092 0.696967 0.071 Uiso 1 1 calc R U . . .
C71 C 0.0734(5) 0.5814(7) 0.5938(5) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.1040(7) 0.6488(9) 0.6390(6) 0.036(7) Uiso 0.5 1 d G . P C 1
C73 C 0.1711(6) 0.6663(9) 0.6617(7) 0.047(6) Uiso 0.5 1 d G . P C 1
H73 H 0.196666 0.637636 0.646787 0.056 Uiso 0.5 1 calc R U P C 1
C74 C 0.2000(5) 0.7266(10) 0.7068(7) 0.068(7) Uiso 0.5 1 d G . P C 1
H74 H 0.244851 0.738284 0.721953 0.081 Uiso 0.5 1 calc R U P C 1
C75 C 0.1617(7) 0.7694(10) 0.7291(6) 0.077(9) Uiso 0.5 1 d G . P C 1
H75 H 0.181034 0.809727 0.759207 0.092 Uiso 0.5 1 calc R U P C 1
C76 C 0.0946(7) 0.7519(9) 0.7064(6) 0.049(6) Uiso 0.5 1 d G . P C 1
H76 H 0.069032 0.780523 0.721297 0.059 Uiso 0.5 1 calc R U P C 1
C77 C 0.0657(5) 0.6916(9) 0.6613(6) 0.033(5) Uiso 0.5 1 d G . P C 1
H77 H 0.020846 0.679875 0.646131 0.040 Uiso 0.5 1 calc R U P C 1
C72B C 0.1173(10) 0.6297(13) 0.6437(8) 0.050(8) Uiso 0.5 1 d G . P C 2
C73B C 0.1834(12) 0.6087(13) 0.6623(10) 0.100(10) Uiso 0.5 1 d G . P C 2
H73B H 0.195062 0.564065 0.644018 0.120 Uiso 0.5 1 calc R U P C 2
C74B C 0.2320(8) 0.6544(18) 0.7084(11) 0.22(2) Uiso 0.5 1 d G . P C 2
H74B H 0.276180 0.640294 0.720933 0.260 Uiso 0.5 1 calc R U P C 2
C75B C 0.2145(12) 0.7211(17) 0.7358(9) 0.154(17) Uiso 0.5 1 d G . P C 2
H75B H 0.247057 0.751644 0.766652 0.185 Uiso 0.5 1 calc R U P C 2
C76B C 0.1485(14) 0.7421(14) 0.7171(10) 0.124(14) Uiso 0.5 1 d G . P C 2
H76B H 0.136815 0.786765 0.735454 0.149 Uiso 0.5 1 calc R U P C 2
C77B C 0.0999(9) 0.6965(15) 0.6710(10) 0.102(11) Uiso 0.5 1 d G . P C 2
H77B H 0.055696 0.710537 0.658539 0.123 Uiso 0.5 1 calc R U P C 2
C78 C -0.0183(5) 0.3770(6) 0.5591(5) 0.040(3) Uani 1 1 d . . . . .
C79 C -0.0146(5) 0.3121(6) 0.6028(5) 0.041(3) Uani 1 1 d . . . . .
C80 C 0.0395(5) 0.2566(8) 0.6269(5) 0.064(3) Uani 1 1 d . . . . .
H80 H 0.072475 0.259053 0.614424 0.076 Uiso 1 1 calc R U . . .
C81 C 0.0438(8) 0.1978(9) 0.6696(6) 0.085(4) Uani 1 1 d . . . . .
H81 H 0.080337 0.161306 0.686039 0.102 Uiso 1 1 calc R U . . .
C82 C -0.0034(9) 0.1918(10) 0.6880(6) 0.092(5) Uani 1 1 d . . . . .
H82 H 0.000695 0.151532 0.716803 0.110 Uiso 1 1 calc R U . . .
C83 C -0.0577(7) 0.2449(10) 0.6646(6) 0.082(4) Uani 1 1 d . . . . .
H83 H -0.090598 0.240353 0.677045 0.099 Uiso 1 1 calc R U . . .
C84 C -0.0632(5) 0.3062(8) 0.6215(5) 0.057(3) Uani 1 1 d . . . . .
H84 H -0.099651 0.342871 0.605660 0.068 Uiso 1 1 calc R U . . .
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'
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
O7 Pu1 O1 145.4(3) . . ?
O7 Pu1 O4 81.8(3) . . ?
O1 Pu1 O4 74.6(3) . . ?
O7 Pu1 O5 72.0(3) . . ?
O1 Pu1 O5 139.7(3) . . ?
O4 Pu1 O5 142.2(3) . . ?
O7 Pu1 O11 108.5(2) . . ?
O1 Pu1 O11 77.1(2) . . ?
O4 Pu1 O11 141.0(3) . . ?
O5 Pu1 O11 74.7(2) . . ?
O7 Pu1 O3 141.3(3) . 3_656 ?
O1 Pu1 O3 73.0(2) . 3_656 ?
O4 Pu1 O3 116.6(3) . 3_656 ?
O5 Pu1 O3 74.0(2) . 3_656 ?
O11 Pu1 O3 79.2(3) . 3_656 ?
O7 Pu1 O2 78.4(2) . 3_656 ?
O1 Pu1 O2 116.7(2) . 3_656 ?
O4 Pu1 O2 72.3(3) . 3_656 ?
O5 Pu1 O2 76.1(2) . 3_656 ?
O11 Pu1 O2 145.9(2) . 3_656 ?
O3 Pu1 O2 76.1(3) 3_656 3_656 ?
O7 Pu1 O9 74.0(3) . . ?
O1 Pu1 O9 75.0(2) . . ?
O4 Pu1 O9 72.8(2) . . ?
O5 Pu1 O9 122.8(2) . . ?
O11 Pu1 O9 74.3(2) . . ?
O3 Pu1 O9 142.1(3) 3_656 . ?
O2 Pu1 O9 137.8(3) 3_656 . ?
O15 Pu2 O19 104.8(2) . . ?
O15 Pu2 O10 143.1(3) . . ?
O19 Pu2 O10 83.0(2) . . ?
O15 Pu2 O6 84.4(2) . . ?
O19 Pu2 O6 144.4(3) . . ?
O10 Pu2 O6 110.3(2) . . ?
O15 Pu2 O12 77.4(2) . . ?
O19 Pu2 O12 142.1(3) . . ?
O10 Pu2 O12 75.2(2) . . ?
O6 Pu2 O12 73.2(2) . . ?
O15 Pu2 O8 143.5(3) . . ?
O19 Pu2 O8 78.1(2) . . ?
O10 Pu2 O8 73.1(3) . . ?
O6 Pu2 O8 74.9(2) . . ?
O12 Pu2 O8 122.8(2) . . ?
O15 Pu2 O13 74.9(3) . . ?
O19 Pu2 O13 73.2(3) . . ?
O10 Pu2 O13 73.2(3) . . ?
O6 Pu2 O13 141.6(3) . . ?
O12 Pu2 O13 70.9(2) . . ?
O8 Pu2 O13 137.8(3) . . ?
O15 Pu2 O17 71.7(2) . . ?
O19 Pu2 O17 74.8(3) . . ?
O10 Pu2 O17 143.6(3) . . ?
O6 Pu2 O17 75.8(2) . . ?
O12 Pu2 O17 137.8(2) . . ?
O8 Pu2 O17 74.3(2) . . ?
O13 Pu2 O17 125.1(2) . . ?
O14 Pu3 O18 105.9(2) . . ?
O14 Pu3 O23 79.2(3) . . ?
O18 Pu3 O23 145.5(3) . . ?
O14 Pu3 O22 81.2(3) . 3_566 ?
O18 Pu3 O22 142.4(3) . 3_566 ?
O23 Pu3 O22 71.7(3) . 3_566 ?
O14 Pu3 O21 143.7(3) . . ?
O18 Pu3 O21 80.9(3) . . ?
O23 Pu3 O21 76.4(3) . . ?
O22 Pu3 O21 115.4(3) 3_566 . ?
O14 Pu3 O24 143.9(3) . 3_566 ?
O18 Pu3 O24 80.5(3) . 3_566 ?
O23 Pu3 O24 115.8(3) . 3_566 ?
O22 Pu3 O24 73.9(3) 3_566 3_566 ?
O21 Pu3 O24 72.0(3) . 3_566 ?
O14 Pu3 O16 74.2(3) . . ?
O18 Pu3 O16 74.0(3) . . ?
O23 Pu3 O16 138.2(3) . . ?
O22 Pu3 O16 72.7(3) 3_566 . ?
O21 Pu3 O16 140.0(3) . . ?
O24 Pu3 O16 73.6(3) 3_566 . ?
O14 Pu3 O20 74.0(3) . . ?
O18 Pu3 O20 74.4(2) . . ?
O23 Pu3 O20 74.5(3) . . ?
O22 Pu3 O20 141.1(3) 3_566 . ?
O21 Pu3 O20 73.7(3) . . ?
O24 Pu3 O20 140.0(3) 3_566 . ?
O16 Pu3 O20 126.1(2) . . ?
C1 O1 Pu1 162.9(6) . . ?
C1 O2 Pu1 135.0(7) . 3_656 ?
C8 O3 Pu1 137.5(7) . 3_656 ?
C8 O4 Pu1 160.6(7) . . ?
C15 O5 Pu1 146.3(7) . . ?
C15 O6 Pu2 139.2(6) . . ?
C22 O7 Pu1 163.0(7) . . ?
C22 O8 Pu2 129.9(6) . . ?
C29 O9 Pu1 127.6(6) . . ?
C29 O10 Pu2 165.2(7) . . ?
C36 O11 Pu1 140.3(7) . . ?
C36 O12 Pu2 140.4(6) . . ?
C43 O13 Pu2 142.6(7) . . ?
C43 O14 Pu3 152.2(7) . . ?
C50 O15 Pu2 154.1(7) . . ?
C50 O16 Pu3 136.9(7) . . ?
C57 O17 Pu2 129.8(7) . . ?
C57 O18 Pu3 171.4(6) . . ?
C64 O19 Pu2 171.5(7) . . ?
C64 O20 Pu3 130.2(6) . . ?
C71 O21 Pu3 145.5(8) . . ?
C71 O22 Pu3 153.5(8) . 3_566 ?
C78 O23 Pu3 160.1(7) . . ?
C78 O24 Pu3 140.0(7) . 3_566 ?
O2 C1 O1 122.9(9) . . ?
O2 C1 C2 119.4(10) . . ?
O1 C1 C2 117.6(8) . . ?
C3 C2 C7 120.6(11) . . ?
C3 C2 C1 119.3(11) . . ?
C7 C2 C1 120.0(10) . . ?
C2 C3 C4 120.0(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 121.4(14) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.0(15) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 118.8(13) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O4 C8 O3 122.8(10) . . ?
O4 C8 C9B 118.6(11) . . ?
O3 C8 C9B 117.8(11) . . ?
O4 C8 C9 118.3(9) . . ?
O3 C8 C9 118.6(10) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 122.7(9) . . ?
C14 C9 C8 116.7(9) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C10B C9B C14B 120.0 . . ?
C10B C9B C8 116.8(13) . . ?
C14B C9B C8 123.1(13) . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
O5 C15 O6 123.8(9) . . ?
O5 C15 C16 117.5(8) . . ?
O6 C15 C16 118.7(9) . . ?
C17 C16 C21 119.2(10) . . ?
C17 C16 C15 120.5(10) . . ?
C21 C16 C15 120.3(10) . . ?
C16 C17 C18 120.8(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.5(13) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 119.3(14) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.9(15) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 119.1(13) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
O7 C22 O8 122.7(9) . . ?
O7 C22 C23B 124.0(12) . . ?
O8 C22 C23B 113.2(12) . . ?
O7 C22 C23 114.8(10) . . ?
O8 C22 C23 122.3(11) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 117.4(12) . . ?
C28 C23 C22 122.6(12) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B C22 119.3(16) . . ?
C28B C23B C22 120.3(16) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
O9 C29 O10 123.9(9) . . ?
O9 C29 C30 117.7(9) . . ?
O10 C29 C30 118.4(8) . . ?
C31 C30 C35 118.8(11) . . ?
C31 C30 C29 121.6(10) . . ?
C35 C30 C29 119.7(10) . . ?
C30 C31 C32 119.9(13) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.3(14) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 121.0(14) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.5(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 120.5(13) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
O11 C36 O12 124.5(9) . . ?
O11 C36 C37 117.2(9) . . ?
O12 C36 C37 118.3(9) . . ?
C38 C37 C42 118.8(10) . . ?
C38 C37 C36 120.1(9) . . ?
C42 C37 C36 121.1(10) . . ?
C37 C38 C39 122.0(12) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.8(14) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 121.2(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 120.4(12) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 118.8(12) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
O13 C43 O14 123.2(11) . . ?
O13 C43 C44 120.2(10) . . ?
O14 C43 C44 116.5(9) . . ?
C45 C44 C49 119.0(12) . . ?
C45 C44 C43 121.1(11) . . ?
C49 C44 C43 119.9(10) . . ?
C44 C45 C46 121.5(14) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C47 118.5(14) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 120.1(15) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.1(15) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.8(14) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
O15 C50 O16 124.6(10) . . ?
O15 C50 C51 117.5(9) . . ?
O16 C50 C51 117.8(9) . . ?
C52 C51 C56 119.6(10) . . ?
C52 C51 C50 120.4(9) . . ?
C56 C51 C50 120.0(9) . . ?
C53 C52 C51 119.9(11) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 122.0(12) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 119.0(12) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 120.6(12) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 118.9(11) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
O17 C57 O18 122.6(9) . . ?
O17 C57 C58 119.6(9) . . ?
O18 C57 C58 117.8(8) . . ?
C59 C58 C63 119.3(11) . . ?
C59 C58 C57 121.0(9) . . ?
C63 C58 C57 119.6(10) . . ?
C58 C59 C60 119.9(11) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 121.2(14) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 119.0(13) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 121.1(13) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C58 C63 C62 119.3(12) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
O19 C64 O20 122.1(10) . . ?
O19 C64 C65 118.3(9) . . ?
O20 C64 C65 119.6(8) . . ?
C66 C65 C70 119.9(10) . . ?
C66 C65 C64 118.8(9) . . ?
C70 C65 C64 121.3(9) . . ?
C65 C66 C67 119.7(10) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 119.9(11) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 120.5(12) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.4(11) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C69 C70 C65 120.5(10) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
O22 C71 O21 121.3(11) . . ?
O22 C71 C72B 126.3(13) . . ?
O21 C71 C72B 112.2(13) . . ?
O22 C71 C72 112.9(10) . . ?
O21 C71 C72 125.7(10) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 120.7(9) . . ?
C77 C72 C71 119.2(9) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C73B C72B C77B 120.0 . . ?
C73B C72B C71 113.8(17) . . ?
C77B C72B C71 126.0(17) . . ?
C72B C73B C74B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B C72B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C72B C77B H77B 120.0 . . ?
O23 C78 O24 121.0(10) . . ?
O23 C78 C79 120.4(9) . . ?
O24 C78 C79 118.5(8) . . ?
C84 C79 C80 119.1(11) . . ?
C84 C79 C78 121.1(9) . . ?
C80 C79 C78 119.8(10) . . ?
C81 C80 C79 119.4(12) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C80 121.7(14) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C81 C82 C83 120.3(14) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C82 C83 C84 119.4(13) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C79 C84 C83 120.1(12) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
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 O7 2.286(7) . ?
Pu1 O1 2.289(7) . ?
Pu1 O4 2.292(7) . ?
Pu1 O5 2.323(7) . ?
Pu1 O11 2.328(6) . ?
Pu1 O3 2.328(7) 3_656 ?
Pu1 O2 2.330(6) 3_656 ?
Pu1 O9 2.406(6) . ?
Pu2 O15 2.245(7) . ?
Pu2 O19 2.256(7) . ?
Pu2 O10 2.267(7) . ?
Pu2 O6 2.311(6) . ?
Pu2 O12 2.335(6) . ?
Pu2 O8 2.374(7) . ?
Pu2 O13 2.388(7) . ?
Pu2 O17 2.390(7) . ?
Pu3 O14 2.244(8) . ?
Pu3 O18 2.251(6) . ?
Pu3 O23 2.289(8) . ?
Pu3 O22 2.303(8) 3_566 ?
Pu3 O21 2.306(8) . ?
Pu3 O24 2.346(7) 3_566 ?
Pu3 O16 2.390(7) . ?
Pu3 O20 2.396(7) . ?
O1 C1 1.260(12) . ?
O2 C1 1.258(10) . ?
O3 C8 1.262(11) . ?
O4 C8 1.255(11) . ?
O5 C15 1.255(11) . ?
O6 C15 1.285(10) . ?
O7 C22 1.245(11) . ?
O8 C22 1.265(11) . ?
O9 C29 1.254(10) . ?
O10 C29 1.262(11) . ?
O11 C36 1.253(10) . ?
O12 C36 1.255(11) . ?
O13 C43 1.241(11) . ?
O14 C43 1.276(12) . ?
O15 C50 1.266(11) . ?
O16 C50 1.267(11) . ?
O17 C57 1.258(10) . ?
O18 C57 1.277(11) . ?
O19 C64 1.260(11) . ?
O20 C64 1.270(11) . ?
O21 C71 1.251(11) . ?
O22 C71 1.248(11) . ?
O23 C78 1.248(11) . ?
O24 C78 1.248(11) . ?
C1 C2 1.494(14) . ?
C2 C3 1.359(14) . ?
C2 C7 1.381(15) . ?
C3 C4 1.372(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9B 1.461(17) . ?
C8 C9 1.486(14) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B H14B 0.9300 . ?
C15 C16 1.482(13) . ?
C16 C17 1.359(13) . ?
C16 C21 1.379(16) . ?
C17 C18 1.392(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.34(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(19) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23B 1.425(18) . ?
C22 C23 1.525(16) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9300 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C29 C30 1.476(14) . ?
C30 C31 1.377(15) . ?
C30 C35 1.395(13) . ?
C31 C32 1.409(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(17) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.490(13) . ?
C37 C38 1.375(14) . ?
C37 C42 1.396(13) . ?
C38 C39 1.382(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.353(18) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(18) . ?
C40 H40 0.9300 . ?
C41 C42 1.392(16) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.480(15) . ?
C44 C45 1.372(15) . ?
C44 C49 1.374(15) . ?
C45 C46 1.383(17) . ?
C45 H45 0.9300 . ?
C46 C47 1.39(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.38(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.368(17) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.483(14) . ?
C51 C52 1.374(13) . ?
C51 C56 1.397(14) . ?
C52 C53 1.374(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(17) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.397(15) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.470(14) . ?
C58 C59 1.380(14) . ?
C58 C63 1.387(14) . ?
C59 C60 1.400(16) . ?
C59 H59 0.9300 . ?
C60 C61 1.354(18) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(18) . ?
C61 H61 0.9300 . ?
C62 C63 1.399(17) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.490(14) . ?
C65 C66 1.377(13) . ?
C65 C70 1.378(14) . ?
C66 C67 1.379(14) . ?
C66 H66 0.9300 . ?
C67 C68 1.377(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.372(16) . ?
C68 H68 0.9300 . ?
C69 C70 1.374(15) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72B 1.424(18) . ?
C71 C72 1.471(15) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C72B C73B 1.3900 . ?
C72B C77B 1.3900 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9300 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9300 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9300 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9300 . ?
C77B H77B 0.9300 . ?
C78 C79 1.465(14) . ?
C79 C84 1.379(14) . ?
C79 C80 1.392(14) . ?
C80 C81 1.381(17) . ?
C80 H80 0.9300 . ?
C81 C82 1.345(19) . ?
C81 H81 0.9300 . ?
C82 C83 1.370(19) . ?
C82 H82 0.9300 . ?
C83 C84 1.407(16) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
