#------------------------------------------------------------------------------
#$Date: 2021-12-22 00:55:48 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129442.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_7129442
loop_
_publ_author_name
'Grödler, Dennis'
'Weidemann, Martin L.'
'Lichtenberg, Andreas'
'Greven, Tobias'
'Nickstadt, Robin'
'Haydo, Malek'
'Wickleder, Mathias'
'Klein, Axel'
'Johrendt, Dirk'
'Mathur, Sanjay'
'Zegke, Markus'
'Raauf, Aida'
_publ_section_title
;
 Heterobimetallic uranyl(vi) alkoxides of lanthanoids: formation through
 simple ligand exchange
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05444A
_journal_year                    2022
_chemical_formula_moiety         '2(C30 H66 Nd2 O11 U), 2(C6 H6)'
_chemical_formula_sum            'C72 H144 Nd4 O22 U2'
_chemical_formula_weight         2414.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-11-17 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.640(3)
_cell_angle_beta                 90.796(4)
_cell_angle_gamma                106.853(3)
_cell_formula_units_Z            2
_cell_length_a                   15.2728(7)
_cell_length_b                   16.2896(7)
_cell_length_c                   20.7284(9)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      1.63
_cell_volume                     4754.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1982
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            108865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.881
_diffrn_reflns_theta_min         1.627
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  0.4685
_exptl_absorpt_correction_T_min  0.4685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.431
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         20211
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10715
_reflns_number_total             20211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05444a2.cif
_cod_data_source_block           uo2nd
_cod_database_code               7129442
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
3.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C61(H61), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.c Fitted hexagon refined as free rotating group:
 C62(C63,C64,C65,C66,C61), C67(C68,C69,C70,C71,C72)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.82771(3) 0.71412(2) 0.48923(2) 0.03563(11) Uani 1 1 d . . . . .
Nd1 Nd 0.96080(4) 0.80047(3) 0.37153(3) 0.03491(13) Uani 1 1 d . . . . .
Nd2 Nd 0.76918(4) 0.88451(3) 0.44224(3) 0.03305(13) Uani 1 1 d . . . . .
O1 O 0.7555(5) 0.6026(4) 0.4770(4) 0.0444(18) Uani 1 1 d . . . . .
O2 O 0.8959(4) 0.8297(4) 0.4891(3) 0.0354(15) Uani 1 1 d . . . . .
O3 O 0.8795(5) 0.7230(5) 0.5862(4) 0.0479(18) Uani 1 1 d . . . . .
O4 O 0.9420(4) 0.6834(4) 0.4273(3) 0.0381(16) Uani 1 1 d . . . . .
O5 O 0.7181(4) 0.7825(4) 0.5117(3) 0.0353(15) Uani 1 1 d . . . . .
O6 O 0.7906(4) 0.7365(4) 0.3831(3) 0.0344(15) Uani 1 1 d . . . . .
O7 O 0.8956(4) 0.9154(4) 0.3811(3) 0.0375(16) Uani 1 1 d . . . . .
O8 O 0.9813(5) 0.7590(5) 0.2699(4) 0.0457(18) Uani 1 1 d . . . . .
O9 O 0.6600(5) 0.9003(5) 0.3894(3) 0.0413(17) Uani 1 1 d . . . . .
O10 O 1.1145(4) 0.8649(5) 0.4130(4) 0.0477(19) Uani 1 1 d . . . . .
O11 O 0.7881(5) 1.0070(4) 0.5351(4) 0.0441(17) Uani 1 1 d . . . . .
C1 C 0.8877(7) 0.6847(7) 0.6406(6) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.9826(8) 0.7339(10) 0.6768(7) 0.086(5) Uani 1 1 d . . . . .
H2A H 0.991240 0.709861 0.714419 0.130 Uiso 1 1 calc R . . . .
H2B H 1.029242 0.726274 0.645729 0.130 Uiso 1 1 calc R . . . .
H2C H 0.988764 0.797387 0.693638 0.130 Uiso 1 1 calc R . . . .
C3 C 0.8128(8) 0.6992(8) 0.6859(6) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.816360 0.673850 0.723669 0.087 Uiso 1 1 calc R . . . .
H3B H 0.821358 0.763139 0.702860 0.087 Uiso 1 1 calc R . . . .
H3C H 0.752458 0.669880 0.660409 0.087 Uiso 1 1 calc R . . . .
C4 C 0.8729(10) 0.5856(9) 0.6124(7) 0.073(4) Uani 1 1 d . . . . .
H4A H 0.878401 0.559076 0.649198 0.109 Uiso 1 1 calc R . . . .
H4B H 0.811451 0.557392 0.588476 0.109 Uiso 1 1 calc R . . . .
H4C H 0.919260 0.576484 0.581513 0.109 Uiso 1 1 calc R . . . .
C5 C 0.9962(7) 0.6219(7) 0.4210(6) 0.048(3) Uani 1 1 d . . . . .
C6 C 1.0654(8) 0.6556(9) 0.4815(6) 0.065(4) Uani 1 1 d . . . . .
H6A H 1.103046 0.615558 0.478811 0.098 Uiso 1 1 calc R . . . .
H6B H 1.104955 0.715511 0.482948 0.098 Uiso 1 1 calc R . . . .
H6C H 1.033176 0.657814 0.522201 0.098 Uiso 1 1 calc R . . . .
C7 C 0.9292(8) 0.5286(7) 0.4174(8) 0.073(4) Uani 1 1 d . . . . .
H7A H 0.963849 0.485712 0.413135 0.109 Uiso 1 1 calc R . . . .
H7B H 0.897449 0.531121 0.458228 0.109 Uiso 1 1 calc R . . . .
H7C H 0.884027 0.510010 0.378390 0.109 Uiso 1 1 calc R . . . .
C8 C 1.0422(9) 0.6212(9) 0.3566(6) 0.062(3) Uani 1 1 d . . . . .
H8A H 1.079436 0.580364 0.350744 0.093 Uiso 1 1 calc R . . . .
H8B H 0.995175 0.601379 0.318703 0.093 Uiso 1 1 calc R . . . .
H8C H 1.081758 0.681339 0.358876 0.093 Uiso 1 1 calc R . . . .
C9 C 0.6408(7) 0.7792(7) 0.5523(5) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.5721(7) 0.8094(8) 0.5198(6) 0.057(3) Uani 1 1 d . . . . .
H10A H 0.519440 0.807622 0.546559 0.085 Uiso 1 1 calc R . . . .
H10B H 0.600646 0.870420 0.517035 0.085 Uiso 1 1 calc R . . . .
H10C H 0.551110 0.769896 0.474680 0.085 Uiso 1 1 calc R . . . .
C11 C 0.6796(9) 0.8406(7) 0.6218(6) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.629710 0.840485 0.651029 0.084 Uiso 1 1 calc R . . . .
H11B H 0.725423 0.819511 0.640647 0.084 Uiso 1 1 calc R . . . .
H11C H 0.708558 0.901254 0.618307 0.084 Uiso 1 1 calc R . . . .
C12 C 0.5984(8) 0.6834(7) 0.5567(6) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.546264 0.680577 0.583966 0.074 Uiso 1 1 calc R . . . .
H12B H 0.577109 0.643891 0.511561 0.074 Uiso 1 1 calc R . . . .
H12C H 0.644661 0.664537 0.577273 0.074 Uiso 1 1 calc R . . . .
C13 C 0.7262(7) 0.6739(6) 0.3261(5) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.6302(7) 0.6493(8) 0.3488(6) 0.053(3) Uani 1 1 d . . . . .
H14A H 0.587118 0.607751 0.311148 0.079 Uiso 1 1 calc R . . . .
H14B H 0.630048 0.621075 0.385311 0.079 Uiso 1 1 calc R . . . .
H14C H 0.611617 0.703176 0.364483 0.079 Uiso 1 1 calc R . . . .
C15 C 0.7313(7) 0.7206(7) 0.2715(5) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.689350 0.681151 0.232511 0.068 Uiso 1 1 calc R . . . .
H15B H 0.713676 0.774979 0.287803 0.068 Uiso 1 1 calc R . . . .
H15C H 0.794273 0.736156 0.258552 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7589(8) 0.5900(7) 0.3033(6) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.717448 0.546995 0.265373 0.076 Uiso 1 1 calc R . . . .
H16B H 0.821382 0.607239 0.289663 0.076 Uiso 1 1 calc R . . . .
H16C H 0.758655 0.562844 0.340467 0.076 Uiso 1 1 calc R . . . .
C17 C 0.9283(6) 0.9935(6) 0.3581(5) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.8988(8) 1.0673(6) 0.4034(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.920676 1.121434 0.388258 0.073 Uiso 1 1 calc R . . . .
H18B H 0.831580 1.049353 0.401847 0.073 Uiso 1 1 calc R . . . .
H18C H 0.924968 1.078822 0.449399 0.073 Uiso 1 1 calc R . . . .
C19 C 0.8860(7) 0.9709(7) 0.2851(5) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.907369 1.023425 0.267936 0.066 Uiso 1 1 calc R . . . .
H19B H 0.905078 0.921989 0.257160 0.066 Uiso 1 1 calc R . . . .
H19C H 0.818856 0.952955 0.283965 0.066 Uiso 1 1 calc R . . . .
C20 C 1.0328(7) 1.0191(7) 0.3582(5) 0.043(3) Uani 1 1 d . . . . .
H20A H 1.054913 1.072609 0.342317 0.065 Uiso 1 1 calc R . . . .
H20B H 1.060583 1.030900 0.403782 0.065 Uiso 1 1 calc R . . . .
H20C H 1.049876 0.970069 0.328500 0.065 Uiso 1 1 calc R . . . .
C21 C 1.0107(8) 0.7333(7) 0.2051(5) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.9788(10) 0.7832(10) 0.1611(7) 0.077(4) Uani 1 1 d . . . . .
H22A H 0.998434 0.766328 0.116100 0.116 Uiso 1 1 calc R . . . .
H22B H 0.911642 0.767839 0.158244 0.116 Uiso 1 1 calc R . . . .
H22C H 1.005831 0.847421 0.180584 0.116 Uiso 1 1 calc R . . . .
C23 C 1.1126(9) 0.7553(11) 0.2095(7) 0.081(4) Uani 1 1 d . . . . .
H23A H 1.132168 0.737387 0.164606 0.121 Uiso 1 1 calc R . . . .
H23B H 1.140371 0.819636 0.228380 0.121 Uiso 1 1 calc R . . . .
H23C H 1.132464 0.723557 0.238338 0.121 Uiso 1 1 calc R . . . .
C24 C 0.9662(12) 0.6325(9) 0.1773(7) 0.092(5) Uani 1 1 d . . . . .
H24A H 0.985212 0.612803 0.132512 0.137 Uiso 1 1 calc R . . . .
H24B H 0.985660 0.601658 0.207030 0.137 Uiso 1 1 calc R . . . .
H24C H 0.899122 0.618765 0.174562 0.137 Uiso 1 1 calc R . . . .
C25 C 0.5884(7) 0.9258(8) 0.3642(5) 0.047(3) Uani 1 1 d . . . . .
C26 C 0.5770(9) 1.0040(9) 0.4165(7) 0.068(4) Uani 1 1 d . . . . .
H26A H 0.527654 1.023146 0.400329 0.102 Uiso 1 1 calc R . . . .
H26B H 0.561451 0.986705 0.457892 0.102 Uiso 1 1 calc R . . . .
H26C H 0.634575 1.053187 0.425424 0.102 Uiso 1 1 calc R . . . .
C27 C 0.5007(8) 0.8465(9) 0.3512(7) 0.067(4) Uani 1 1 d . . . . .
H27A H 0.449901 0.862615 0.333633 0.100 Uiso 1 1 calc R . . . .
H27B H 0.510328 0.795602 0.318378 0.100 Uiso 1 1 calc R . . . .
H27C H 0.485695 0.830647 0.393115 0.100 Uiso 1 1 calc R . . . .
C28 C 0.6144(8) 0.9491(9) 0.2983(6) 0.057(3) Uani 1 1 d . . . . .
H28A H 0.565450 0.966956 0.280134 0.086 Uiso 1 1 calc R . . . .
H28B H 0.671938 0.998240 0.306721 0.086 Uiso 1 1 calc R . . . .
H28C H 0.622501 0.896921 0.266059 0.086 Uiso 1 1 calc R . . . .
C29 C 1.1940(7) 0.9175(7) 0.4256(6) 0.047(3) Uani 1 1 d . . . . .
C30 C 1.2712(9) 0.8908(10) 0.3924(8) 0.084(5) Uani 1 1 d . . . . .
H30A H 1.247766 0.830209 0.362955 0.126 Uiso 1 1 calc R . . . .
H30B H 1.299405 0.931957 0.365985 0.126 Uiso 1 1 calc R . . . .
H30C H 1.317347 0.892699 0.426603 0.126 Uiso 1 1 calc R . . . .
U2 U 0.50342(3) 0.29260(2) 0.01933(2) 0.03381(10) Uani 1 1 d . . . . .
Nd3 Nd 0.58410(4) 0.19861(3) 0.13363(3) 0.03366(13) Uani 1 1 d . . . . .
Nd4 Nd 0.34108(4) 0.11365(3) 0.05649(3) 0.03364(13) Uani 1 1 d . . . . .
O12 O 0.4994(5) 0.4039(4) 0.0351(4) 0.0435(17) Uani 1 1 d . . . . .
O13 O 0.5020(4) 0.1766(4) 0.0151(3) 0.0348(15) Uani 1 1 d . . . . .
O14 O 0.5504(5) 0.2930(5) -0.0753(3) 0.0446(18) Uani 1 1 d . . . . .
O15 O 0.3512(4) 0.2228(4) -0.0059(3) 0.0362(16) Uani 1 1 d . . . . .
O16 O 0.6374(4) 0.3185(4) 0.0822(3) 0.0349(15) Uani 1 1 d . . . . .
O17 O 0.4528(4) 0.2630(4) 0.1229(3) 0.0308(14) Uani 1 1 d . . . . .
O18 O 0.4489(4) 0.0801(4) 0.1172(3) 0.0344(15) Uani 1 1 d . . . . .
O19 O 0.6298(5) 0.2384(5) 0.2365(3) 0.0447(18) Uani 1 1 d . . . . .
O20 O 0.2225(4) 0.0888(4) 0.1065(3) 0.0415(17) Uani 1 1 d . . . . .
O21 O 0.6951(5) 0.1325(5) 0.0914(4) 0.0455(18) Uani 1 1 d . . . . .
O22 O 0.2864(5) -0.0039(4) -0.0393(3) 0.0433(17) Uani 1 1 d . . . . .
C31 C 0.5799(7) 0.3366(7) -0.1276(5) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.6417(9) 0.2881(9) -0.1669(6) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.663811 0.314963 -0.203189 0.095 Uiso 1 1 calc R . . . .
H32B H 0.694220 0.292744 -0.136980 0.095 Uiso 1 1 calc R . . . .
H32C H 0.606928 0.225206 -0.185798 0.095 Uiso 1 1 calc R . . . .
C33 C 0.4965(8) 0.3277(10) -0.1702(6) 0.068(4) Uani 1 1 d . . . . .
H33A H 0.514769 0.356654 -0.206080 0.103 Uiso 1 1 calc R . . . .
H33B H 0.463738 0.264437 -0.189849 0.103 Uiso 1 1 calc R . . . .
H33C H 0.456144 0.356039 -0.142715 0.103 Uiso 1 1 calc R . . . .
C34 C 0.6294(9) 0.4334(7) -0.0958(6) 0.059(3) Uani 1 1 d . . . . .
H34A H 0.649693 0.463413 -0.130867 0.088 Uiso 1 1 calc R . . . .
H34B H 0.587810 0.461059 -0.069291 0.088 Uiso 1 1 calc R . . . .
H34C H 0.682939 0.438702 -0.066670 0.088 Uiso 1 1 calc R . . . .
C35 C 0.2766(7) 0.2280(7) -0.0476(6) 0.047(3) Uani 1 1 d . . . . .
C36 C 0.2881(8) 0.3245(8) -0.0443(6) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.237860 0.328049 -0.072340 0.088 Uiso 1 1 calc R . . . .
H36B H 0.286912 0.357546 0.002162 0.088 Uiso 1 1 calc R . . . .
H36C H 0.346975 0.350491 -0.060509 0.088 Uiso 1 1 calc R . . . .
C37 C 0.2789(8) 0.1747(8) -0.1183(6) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.229019 0.177373 -0.147247 0.089 Uiso 1 1 calc R . . . .
H37B H 0.338011 0.199596 -0.134626 0.089 Uiso 1 1 calc R . . . .
H37C H 0.270989 0.112621 -0.118972 0.089 Uiso 1 1 calc R . . . .
C38 C 0.1870(7) 0.1871(8) -0.0206(6) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.135350 0.189660 -0.047806 0.078 Uiso 1 1 calc R . . . .
H38B H 0.180855 0.124906 -0.022635 0.078 Uiso 1 1 calc R . . . .
H38C H 0.187072 0.220371 0.025928 0.078 Uiso 1 1 calc R . . . .
C39 C 0.7306(6) 0.3786(6) 0.0882(5) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.7750(8) 0.3419(8) 0.0278(6) 0.057(3) Uani 1 1 d . . . . .
H40A H 0.838138 0.380416 0.029830 0.085 Uiso 1 1 calc R . . . .
H40B H 0.775776 0.281752 0.027280 0.085 Uiso 1 1 calc R . . . .
H40C H 0.740013 0.339535 -0.012930 0.085 Uiso 1 1 calc R . . . .
C41 C 0.7258(8) 0.4723(7) 0.0906(6) 0.059(3) Uani 1 1 d . . . . .
H41A H 0.788227 0.513151 0.094609 0.088 Uiso 1 1 calc R . . . .
H41B H 0.692019 0.470249 0.049393 0.088 Uiso 1 1 calc R . . . .
H41C H 0.694188 0.493091 0.129273 0.088 Uiso 1 1 calc R . . . .
C42 C 0.7803(8) 0.3797(8) 0.1518(5) 0.052(3) Uani 1 1 d . . . . .
H42A H 0.843280 0.419824 0.156725 0.078 Uiso 1 1 calc R . . . .
H42B H 0.748149 0.400678 0.190099 0.078 Uiso 1 1 calc R . . . .
H42C H 0.781942 0.319476 0.149897 0.078 Uiso 1 1 calc R . . . .
C43 C 0.4258(7) 0.3220(6) 0.1791(5) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.5078(8) 0.4056(7) 0.2048(6) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.491480 0.446518 0.242765 0.074 Uiso 1 1 calc R . . . .
H44B H 0.560127 0.389140 0.219380 0.074 Uiso 1 1 calc R . . . .
H44C H 0.524387 0.434890 0.168926 0.074 Uiso 1 1 calc R . . . .
C45 C 0.4048(7) 0.2721(7) 0.2329(5) 0.044(3) Uani 1 1 d . . . . .
H45A H 0.386208 0.309158 0.272030 0.066 Uiso 1 1 calc R . . . .
H45B H 0.354834 0.216494 0.215224 0.066 Uiso 1 1 calc R . . . .
H45C H 0.459781 0.258552 0.246092 0.066 Uiso 1 1 calc R . . . .
C46 C 0.3424(8) 0.3434(8) 0.1574(5) 0.048(3) Uani 1 1 d . . . . .
H46A H 0.324868 0.383069 0.195541 0.072 Uiso 1 1 calc R . . . .
H46B H 0.356505 0.372941 0.121402 0.072 Uiso 1 1 calc R . . . .
H46C H 0.291427 0.288281 0.141209 0.072 Uiso 1 1 calc R . . . .
C47 C 0.4326(7) 0.0002(6) 0.1401(5) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.5216(8) -0.0244(7) 0.1385(5) 0.048(3) Uani 1 1 d . . . . .
H48A H 0.512282 -0.078302 0.153822 0.072 Uiso 1 1 calc R . . . .
H48B H 0.539581 -0.035398 0.092695 0.072 Uiso 1 1 calc R . . . .
H48C H 0.570168 0.024592 0.168135 0.072 Uiso 1 1 calc R . . . .
C49 C 0.4057(7) 0.0194(8) 0.2110(5) 0.050(3) Uani 1 1 d . . . . .
H49A H 0.394535 -0.034203 0.226835 0.075 Uiso 1 1 calc R . . . .
H49B H 0.455401 0.067670 0.240143 0.075 Uiso 1 1 calc R . . . .
H49C H 0.349589 0.037293 0.211995 0.075 Uiso 1 1 calc R . . . .
C50 C 0.3583(8) -0.0740(7) 0.0929(5) 0.049(3) Uani 1 1 d . . . . .
H50A H 0.346710 -0.128340 0.107850 0.073 Uiso 1 1 calc R . . . .
H50B H 0.301821 -0.057001 0.092638 0.073 Uiso 1 1 calc R . . . .
H50C H 0.378210 -0.084808 0.047591 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6713(7) 0.2629(8) 0.3029(5) 0.054(3) Uani 1 1 d . . . . .
C52 C 0.7634(10) 0.2477(15) 0.3006(9) 0.122(7) Uani 1 1 d . U . . .
H52A H 0.793007 0.264395 0.346211 0.183 Uiso 1 1 calc R . . . .
H52B H 0.755783 0.184692 0.279560 0.183 Uiso 1 1 calc R . . . .
H52C H 0.801851 0.284167 0.274390 0.183 Uiso 1 1 calc R . . . .
C53 C 0.6801(15) 0.3617(10) 0.3323(7) 0.128(8) Uani 1 1 d . . . . .
H53A H 0.708667 0.381549 0.378447 0.192 Uiso 1 1 calc R . . . .
H53B H 0.718304 0.396957 0.305295 0.192 Uiso 1 1 calc R . . . .
H53C H 0.618942 0.369694 0.331918 0.192 Uiso 1 1 calc R . . . .
C54 C 0.6109(9) 0.2087(8) 0.3435(6) 0.060(3) Uani 1 1 d . . . . .
H54A H 0.639912 0.225880 0.389310 0.090 Uiso 1 1 calc R . . . .
H54B H 0.551050 0.219639 0.344260 0.090 Uiso 1 1 calc R . . . .
H54C H 0.602308 0.145314 0.323225 0.090 Uiso 1 1 calc R . . . .
C55 C 0.1357(7) 0.0553(8) 0.1277(5) 0.048(3) Uani 1 1 d . . . . .
C56 C 0.0874(9) 0.1278(9) 0.1354(7) 0.068(4) Uani 1 1 d . . . . .
H56A H 0.026279 0.106643 0.150241 0.102 Uiso 1 1 calc R . . . .
H56B H 0.123915 0.181959 0.168592 0.102 Uiso 1 1 calc R . . . .
H56C H 0.081391 0.140826 0.092199 0.102 Uiso 1 1 calc R . . . .
C57 C 0.0809(9) -0.0279(10) 0.0741(7) 0.084(5) Uani 1 1 d . . . . .
H57A H 0.020073 -0.051924 0.088433 0.125 Uiso 1 1 calc R . . . .
H57B H 0.074038 -0.012507 0.031972 0.125 Uiso 1 1 calc R . . . .
H57C H 0.113471 -0.072710 0.067476 0.125 Uiso 1 1 calc R . . . .
C58 C 0.1460(8) 0.0328(9) 0.1937(6) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.085104 0.009467 0.208187 0.089 Uiso 1 1 calc R . . . .
H58B H 0.178304 -0.012167 0.187809 0.089 Uiso 1 1 calc R . . . .
H58C H 0.181370 0.086663 0.227762 0.089 Uiso 1 1 calc R . . . .
C59 C 0.7389(7) 0.0787(7) 0.0806(6) 0.041(3) Uani 1 1 d . . . . .
C60 C 0.8270(10) 0.1032(10) 0.1211(9) 0.103(6) Uani 1 1 d . . . . .
H60A H 0.855008 0.055078 0.107689 0.154 Uiso 1 1 calc R . . . .
H60B H 0.868353 0.158027 0.114010 0.154 Uiso 1 1 calc R . . . .
H60C H 0.816435 0.112644 0.168554 0.154 Uiso 1 1 calc R . . . .
C62 C 0.6095(7) 0.4706(7) 0.6296(9) 0.109(7) Uani 1 1 d . . . . .
H62 H 0.580366 0.515011 0.645923 0.131 Uiso 1 1 calc R . . . .
C63 C 0.6394(9) 0.4302(9) 0.6734(6) 0.113(7) Uani 1 1 d G . . . .
H63 H 0.630769 0.446949 0.719645 0.136 Uiso 1 1 calc R . . . .
C64 C 0.6820(8) 0.3652(9) 0.6496(7) 0.101(6) Uani 1 1 d G . . . .
H64 H 0.702451 0.337522 0.679493 0.121 Uiso 1 1 calc R . . . .
C65 C 0.6946(7) 0.3406(6) 0.5819(8) 0.097(6) Uani 1 1 d G . . . .
H65 H 0.723731 0.296156 0.565619 0.116 Uiso 1 1 calc R . . . .
C66 C 0.6647(9) 0.3810(9) 0.5381(5) 0.107(7) Uani 1 1 d G . . . .
H66 H 0.673328 0.364216 0.491896 0.129 Uiso 1 1 calc R . . . .
C61 C 0.6221(7) 0.4460(8) 0.5620(8) 0.103(6) Uani 1 1 d G . . . .
H61 H 0.601647 0.473644 0.532047 0.123 Uiso 1 1 calc R . . . .
C67 C 0.9119(11) 0.5798(13) 0.8241(6) 0.136(8) Uani 1 1 d . . . . .
H67 H 0.900717 0.570270 0.777239 0.163 Uiso 1 1 calc R . . . .
C68 C 0.9628(11) 0.6632(10) 0.8637(11) 0.142(9) Uani 1 1 d G . . . .
H68 H 0.986467 0.710763 0.843907 0.170 Uiso 1 1 calc R . . . .
C69 C 0.9792(10) 0.6771(11) 0.9324(10) 0.141(9) Uani 1 1 d G . . . .
H69 H 1.013976 0.734130 0.959446 0.169 Uiso 1 1 calc R . . . .
C70 C 0.9446(13) 0.6075(17) 0.9614(6) 0.167(13) Uani 1 1 d G . . . .
H70 H 0.955734 0.617005 1.008316 0.201 Uiso 1 1 calc R . . . .
C71 C 0.8936(11) 0.5241(14) 0.9218(11) 0.139(9) Uani 1 1 d G . . . .
H71 H 0.869983 0.476512 0.941649 0.167 Uiso 1 1 calc R . . . .
C72 C 0.8773(9) 0.5102(9) 0.8532(10) 0.123(7) Uani 1 1 d G . . . .
H72 H 0.842475 0.453143 0.826110 0.147 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'
Nd Nd -0.1943 3.0179 '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'
U U -9.6767 9.6646 '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 U1 O2 171.3(3) . . ?
O1 U1 O3 93.3(3) . . ?
O1 U1 O4 98.0(3) . . ?
O1 U1 O5 97.6(3) . . ?
O1 U1 O6 99.2(3) . . ?
O2 U1 O3 95.4(3) . . ?
O2 U1 O4 80.4(3) . . ?
O2 U1 O5 80.4(2) . . ?
O2 U1 O6 72.1(2) . . ?
O3 U1 O4 101.6(3) . . ?
O3 U1 O5 101.6(3) . . ?
O3 U1 O6 167.5(2) . . ?
O4 U1 O6 76.6(2) . . ?
O5 U1 O4 151.1(2) . . ?
O5 U1 O6 77.0(2) . . ?
O4 Nd1 O2 64.4(2) . . ?
O4 Nd1 O6 71.5(2) . . ?
O6 Nd1 O2 59.13(19) . . ?
O7 Nd1 O2 71.9(2) . . ?
O7 Nd1 O4 133.5(2) . . ?
O7 Nd1 O6 72.9(2) . . ?
O8 Nd1 O2 166.8(2) . . ?
O8 Nd1 O4 112.5(3) . . ?
O8 Nd1 O6 107.7(2) . . ?
O8 Nd1 O7 106.1(3) . . ?
O8 Nd1 O10 97.6(3) . . ?
O10 Nd1 O2 95.4(2) . . ?
O10 Nd1 O4 92.3(2) . . ?
O10 Nd1 O6 153.6(2) . . ?
O10 Nd1 O7 107.5(2) . . ?
O5 Nd2 O2 63.9(2) . . ?
O5 Nd2 O6 71.6(2) . . ?
O6 Nd2 O2 59.4(2) . . ?
O7 Nd2 O2 72.1(2) . . ?
O7 Nd2 O5 133.4(2) . . ?
O7 Nd2 O6 73.3(2) . . ?
O7 Nd2 O11 108.0(2) . . ?
O9 Nd2 O2 167.2(2) . . ?
O9 Nd2 O5 112.8(2) . . ?
O9 Nd2 O6 107.9(2) . . ?
O9 Nd2 O7 106.5(3) . . ?
O9 Nd2 O11 97.7(3) . . ?
O11 Nd2 O2 94.8(2) . . ?
O11 Nd2 O5 90.9(2) . . ?
O11 Nd2 O6 153.0(2) . . ?
U1 O2 Nd1 101.0(3) . . ?
U1 O2 Nd2 101.0(2) . . ?
Nd2 O2 Nd1 91.00(19) . . ?
C1 O3 U1 151.9(7) . . ?
U1 O4 Nd1 96.4(2) . . ?
C5 O4 U1 136.7(6) . . ?
C5 O4 Nd1 126.8(6) . . ?
U1 O5 Nd2 96.3(2) . . ?
C9 O5 U1 138.4(6) . . ?
C9 O5 Nd2 125.3(5) . . ?
U1 O6 Nd1 90.1(2) . . ?
U1 O6 Nd2 90.3(2) . . ?
Nd2 O6 Nd1 95.10(19) . . ?
C13 O6 U1 128.8(5) . . ?
C13 O6 Nd1 121.8(6) . . ?
C13 O6 Nd2 121.4(5) . . ?
Nd2 O7 Nd1 107.0(2) . . ?
C17 O7 Nd1 127.7(6) . . ?
C17 O7 Nd2 125.2(6) . . ?
C21 O8 Nd1 170.4(7) . . ?
C25 O9 Nd2 168.8(7) . . ?
C29 O10 Nd1 161.2(7) . . ?
C29 O11 Nd2 165.9(8) 2_776 . ?
O3 C1 C2 106.7(8) . . ?
O3 C1 C3 107.2(8) . . ?
O3 C1 C4 109.0(10) . . ?
C2 C1 C3 111.3(11) . . ?
C2 C1 C4 112.8(11) . . ?
C4 C1 C3 109.6(9) . . ?
O4 C5 C6 107.5(9) . . ?
O4 C5 C7 107.6(8) . . ?
O4 C5 C8 107.1(8) . . ?
C6 C5 C7 111.9(10) . . ?
C6 C5 C8 111.8(10) . . ?
C8 C5 C7 110.5(11) . . ?
O5 C9 C10 108.3(8) . . ?
O5 C9 C11 106.6(8) . . ?
O5 C9 C12 108.9(9) . . ?
C10 C9 C11 112.1(10) . . ?
C10 C9 C12 110.7(9) . . ?
C11 C9 C12 110.0(9) . . ?
O6 C13 C14 109.0(8) . . ?
O6 C13 C15 106.9(7) . . ?
O6 C13 C16 107.5(8) . . ?
C14 C13 C16 110.6(9) . . ?
C15 C13 C14 111.8(9) . . ?
C15 C13 C16 110.9(9) . . ?
O7 C17 C18 108.3(8) . . ?
O7 C17 C19 107.7(7) . . ?
O7 C17 C20 109.7(8) . . ?
C18 C17 C19 111.3(9) . . ?
C18 C17 C20 111.3(8) . . ?
C20 C17 C19 108.4(8) . . ?
O8 C21 C22 108.2(10) . . ?
O8 C21 C23 110.1(9) . . ?
O8 C21 C24 107.6(10) . . ?
C22 C21 C24 110.6(11) . . ?
C23 C21 C22 110.1(11) . . ?
C23 C21 C24 110.2(12) . . ?
O9 C25 C26 107.7(9) . . ?
O9 C25 C27 107.9(9) . . ?
O9 C25 C28 108.4(9) . . ?
C26 C25 C27 110.7(10) . . ?
C26 C25 C28 112.1(10) . . ?
C27 C25 C28 109.9(9) . . ?
O10 C29 C30 119.8(10) . . ?
O11 C29 O10 122.3(10) 2_776 . ?
O11 C29 C30 117.9(10) 2_776 . ?
O12 U2 O13 171.7(3) . . ?
O12 U2 O14 92.4(3) . . ?
O12 U2 O15 97.8(3) . . ?
O12 U2 O16 99.1(3) . . ?
O12 U2 O17 99.0(3) . . ?
O13 U2 O14 95.9(3) . . ?
O13 U2 O15 80.6(2) . . ?
O13 U2 O16 79.1(2) . . ?
O13 U2 O17 72.8(2) . . ?
O14 U2 O15 102.5(3) . . ?
O14 U2 O16 101.2(3) . . ?
O14 U2 O17 168.7(2) . . ?
O15 U2 O16 150.1(2) . . ?
O15 U2 O17 76.6(2) . . ?
O16 U2 O17 76.6(2) . . ?
O16 Nd3 O13 63.55(19) . . ?
O16 Nd3 O17 71.8(2) . . ?
O17 Nd3 O13 59.42(19) . . ?
O18 Nd3 O13 72.0(2) . . ?
O18 Nd3 O16 133.3(2) . . ?
O18 Nd3 O17 73.8(2) . . ?
O19 Nd3 O13 165.4(2) . . ?
O19 Nd3 O16 111.8(2) . . ?
O19 Nd3 O17 106.2(2) . . ?
O19 Nd3 O18 107.5(2) . . ?
O19 Nd3 O21 99.4(3) . . ?
O21 Nd3 O13 94.8(2) . . ?
O21 Nd3 O16 93.3(2) . . ?
O21 Nd3 O17 153.7(2) . . ?
O21 Nd3 O18 104.5(2) . . ?
O15 Nd4 O13 64.2(2) . . ?
O15 Nd4 O17 70.91(19) . . ?
O17 Nd4 O13 59.46(19) . . ?
O18 Nd4 O13 72.4(2) . . ?
O18 Nd4 O15 133.6(2) . . ?
O18 Nd4 O17 73.7(2) . . ?
O18 Nd4 O22 107.8(2) . . ?
O20 Nd4 O13 167.5(2) . . ?
O20 Nd4 O15 113.6(2) . . ?
O20 Nd4 O17 108.1(2) . . ?
O20 Nd4 O18 105.2(2) . . ?
O20 Nd4 O22 97.3(3) . . ?
O22 Nd4 O13 95.1(2) . . ?
O22 Nd4 O15 92.0(2) . . ?
O22 Nd4 O17 153.5(2) . . ?
U2 O13 Nd3 101.2(2) . . ?
U2 O13 Nd4 101.2(3) . . ?
Nd4 O13 Nd3 90.73(19) . . ?
C31 O14 U2 152.0(6) . . ?
U2 O15 Nd4 96.7(2) . . ?
C35 O15 U2 137.2(6) . . ?
C35 O15 Nd4 126.0(5) . . ?
U2 O16 Nd3 97.1(2) . . ?
C39 O16 U2 135.4(5) . . ?
C39 O16 Nd3 127.3(5) . . ?
U2 O17 Nd3 90.1(2) . . ?
U2 O17 Nd4 89.48(18) . . ?
Nd3 O17 Nd4 94.1(2) . . ?
C43 O17 U2 128.0(5) . . ?
C43 O17 Nd3 123.2(5) . . ?
C43 O17 Nd4 122.1(5) . . ?
Nd4 O18 Nd3 106.8(2) . . ?
C47 O18 Nd3 127.8(5) . . ?
C47 O18 Nd4 125.3(5) . . ?
C51 O19 Nd3 172.5(7) . . ?
C55 O20 Nd4 167.1(7) . . ?
C59 O21 Nd3 159.0(7) . . ?
C59 O22 Nd4 164.7(7) 2_655 . ?
O14 C31 C32 106.0(8) . . ?
O14 C31 C33 107.9(8) . . ?
O14 C31 C34 108.8(8) . . ?
C33 C31 C32 111.5(10) . . ?
C33 C31 C34 109.9(10) . . ?
C34 C31 C32 112.4(9) . . ?
O15 C35 C36 109.5(8) . . ?
O15 C35 C37 108.2(9) . . ?
O15 C35 C38 107.6(8) . . ?
C36 C35 C38 110.4(10) . . ?
C37 C35 C36 111.2(10) . . ?
C37 C35 C38 109.8(9) . . ?
O16 C39 C40 106.7(8) . . ?
O16 C39 C41 108.9(8) . . ?
O16 C39 C42 108.2(8) . . ?
C40 C39 C41 111.5(9) . . ?
C40 C39 C42 111.0(9) . . ?
C42 C39 C41 110.3(9) . . ?
O17 C43 C44 107.8(8) . . ?
O17 C43 C45 106.3(8) . . ?
O17 C43 C46 110.2(8) . . ?
C45 C43 C44 109.7(8) . . ?
C46 C43 C44 111.9(9) . . ?
C46 C43 C45 110.8(9) . . ?
O18 C47 C48 108.0(8) . . ?
O18 C47 C49 109.0(8) . . ?
O18 C47 C50 108.7(7) . . ?
C49 C47 C48 109.8(8) . . ?
C50 C47 C48 109.6(8) . . ?
C50 C47 C49 111.7(9) . . ?
O19 C51 C52 108.6(11) . . ?
O19 C51 C53 106.7(10) . . ?
O19 C51 C54 109.8(8) . . ?
C52 C51 C53 111.4(13) . . ?
C52 C51 C54 110.9(13) . . ?
C54 C51 C53 109.3(12) . . ?
O20 C55 C56 107.1(9) . . ?
O20 C55 C57 108.7(10) . . ?
O20 C55 C58 110.0(9) . . ?
C57 C55 C56 109.5(11) . . ?
C58 C55 C56 111.1(10) . . ?
C58 C55 C57 110.2(10) . . ?
O21 C59 O22 125.3(9) . 2_655 ?
O21 C59 C60 117.4(11) . . ?
O22 C59 C60 117.2(11) 2_655 . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C66 C61 C62 120.0 . . ?
C68 C67 C72 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 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
U1 O1 1.783(6) . ?
U1 O2 1.870(6) . ?
U1 O3 2.104(7) . ?
U1 O4 2.278(7) . ?
U1 O5 2.259(6) . ?
U1 O6 2.404(6) . ?
Nd1 O2 2.627(6) . ?
Nd1 O4 2.420(6) . ?
Nd1 O6 2.544(6) . ?
Nd1 O7 2.331(7) . ?
Nd1 O8 2.101(7) . ?
Nd1 O10 2.325(6) . ?
Nd2 O2 2.622(6) . ?
Nd2 O5 2.436(6) . ?
Nd2 O6 2.530(6) . ?
Nd2 O7 2.326(6) . ?
Nd2 O9 2.095(7) . ?
Nd2 O11 2.340(7) . ?
O3 C1 1.440(11) . ?
O4 C5 1.457(12) . ?
O5 C9 1.455(11) . ?
O6 C13 1.478(11) . ?
O7 C17 1.429(11) . ?
O8 C21 1.423(13) . ?
O9 C25 1.413(12) . ?
O10 C29 1.246(12) . ?
O11 C29 1.242(12) 2_776 ?
C1 C2 1.516(15) . ?
C1 C3 1.524(15) . ?
C1 C4 1.518(16) . ?
C5 C6 1.507(16) . ?
C5 C7 1.549(14) . ?
C5 C8 1.516(16) . ?
C9 C10 1.498(14) . ?
C9 C11 1.526(15) . ?
C9 C12 1.533(14) . ?
C13 C14 1.517(14) . ?
C13 C15 1.508(15) . ?
C13 C16 1.555(14) . ?
C17 C18 1.512(14) . ?
C17 C19 1.547(13) . ?
C17 C20 1.528(13) . ?
C21 C22 1.524(17) . ?
C21 C23 1.489(16) . ?
C21 C24 1.533(17) . ?
C25 C26 1.505(16) . ?
C25 C27 1.532(16) . ?
C25 C28 1.536(15) . ?
C29 C30 1.491(16) . ?
U2 O12 1.778(7) . ?
U2 O13 1.864(6) . ?
U2 O14 2.099(7) . ?
U2 O15 2.259(6) . ?
U2 O16 2.282(6) . ?
U2 O17 2.406(6) . ?
Nd3 O13 2.635(6) . ?
Nd3 O16 2.402(6) . ?
Nd3 O17 2.550(6) . ?
Nd3 O18 2.332(6) . ?
Nd3 O19 2.110(7) . ?
Nd3 O21 2.328(7) . ?
Nd4 O13 2.621(6) . ?
Nd4 O15 2.422(6) . ?
Nd4 O17 2.561(6) . ?
Nd4 O18 2.325(6) . ?
Nd4 O20 2.087(7) . ?
Nd4 O22 2.326(6) . ?
O14 C31 1.449(11) . ?
O15 C35 1.455(12) . ?
O16 C39 1.459(10) . ?
O17 C43 1.459(11) . ?
O18 C47 1.452(10) . ?
O19 C51 1.416(12) . ?
O20 C55 1.404(12) . ?
O21 C59 1.230(12) . ?
O22 C59 1.248(12) 2_655 ?
C31 C32 1.518(16) . ?
C31 C33 1.490(15) . ?
C31 C34 1.504(14) . ?
C35 C36 1.515(15) . ?
C35 C37 1.510(16) . ?
C35 C38 1.519(14) . ?
C39 C40 1.503(15) . ?
C39 C41 1.537(15) . ?
C39 C42 1.505(13) . ?
C43 C44 1.527(13) . ?
C43 C45 1.525(14) . ?
C43 C46 1.506(14) . ?
C47 C48 1.523(14) . ?
C47 C49 1.513(14) . ?
C47 C50 1.511(13) . ?
C51 C52 1.496(18) . ?
C51 C53 1.54(2) . ?
C51 C54 1.505(15) . ?
C55 C56 1.542(17) . ?
C55 C57 1.525(16) . ?
C55 C58 1.520(15) . ?
C59 C60 1.471(16) . ?
C62 C63 1.3900 . ?
C62 C61 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C61 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
