#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:25:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179663 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/16/4511640.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_4511640
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl Ion Complexes with all-cis-1,3,5-Cyclohexanetricarboxylate:
 Unexpected Framework and Nanotubular Assemblies
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4214
_journal_paper_doi               10.1021/cg500828s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C27 H59 O40 Tb U3'
_chemical_formula_weight         1896.75
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0331(13)
_cell_length_b                   10.0992(3)
_cell_length_c                   16.5477(7)
_cell_measurement_reflns_used    101677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.08
_cell_volume                     5186.2(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (389 frames)'
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101677
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.794
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.389
_refine_diff_density_min         -2.825
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0385
_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)+(0.0482P)²+34.5768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                5923
_reflns_number_total             7051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500828s_si_003.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4511635--4511642.cif.'
_cod_database_code               4511640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
U1 U 0.389552(12) -0.2500 0.312428(19) 0.02447(9) Uani 1 2 d S
U2 U 0.431819(10) 0.2500 0.813849(18) 0.02012(8) Uani 1 2 d S
U3 U 0.223458(10) 0.2500 0.554617(18) 0.01965(8) Uani 1 2 d S
Tb Tb 0.337072(14) 0.7500 0.69208(2) 0.02262(10) Uani 1 2 d S
O1 O 0.4433(2) -0.2500 0.3501(4) 0.0380(17) Uani 1 2 d S
O2 O 0.3355(2) -0.2500 0.2780(4) 0.0363(16) Uani 1 2 d S
O3 O 0.4844(2) 0.2500 0.7720(4) 0.0331(15) Uani 1 2 d S
O4 O 0.3792(2) 0.2500 0.8552(4) 0.0343(16) Uani 1 2 d S
O5 O 0.1694(2) 0.2500 0.5850(4) 0.0258(13) Uani 1 2 d S
O6 O 0.2772(2) 0.2500 0.5208(4) 0.0345(16) Uani 1 2 d S
O7 O 0.36700(18) -0.1098(4) 0.4264(3) 0.0345(11) Uani 1 1 d .
O8 O 0.39078(18) -0.0042(5) 0.3214(3) 0.0380(12) Uani 1 1 d .
O9 O 0.40370(19) 0.1430(5) 0.6894(3) 0.0367(12) Uani 1 1 d .
O10 O 0.41314(17) -0.1418(4) 0.1868(2) 0.0298(10) Uani 1 1 d .
O11 O 0.45776(16) 0.1120(4) -0.0739(3) 0.0319(11) Uani 1 1 d .
O12 O 0.42793(15) 0.0052(5) -0.1737(3) 0.0278(10) Uani 1 1 d .
O13 O 0.23029(19) 0.4931(5) 0.5418(3) 0.0438(14) Uani 1 1 d .
O14 O 0.20207(16) 0.3907(4) 0.4383(2) 0.0276(10) Uani 1 1 d .
O15 O 0.25362(16) 0.6424(4) 0.1810(2) 0.0287(10) Uani 1 1 d .
O16 O 0.2734(2) 0.7500 0.7773(5) 0.0383(18) Uani 1 2 d S
H16A H 0.2710 0.7500 0.8366 0.046 Uiso 1 2 d SR
H16B H 0.2467 0.7500 0.7690 0.046 Uiso 1 2 d SR
O17 O 0.3334(2) 0.7500 0.5466(4) 0.0287(14) Uani 1 2 d S
O18 O 0.29598(18) 0.9304(5) 0.6443(3) 0.0433(13) Uani 1 1 d .
H18A H 0.2780 0.9193 0.5983 0.052 Uiso 1 1 d R
H18B H 0.2900 1.0051 0.6722 0.052 Uiso 1 1 d R
O19 O 0.34813(16) 0.9008(5) 0.8011(3) 0.0342(11) Uani 1 1 d .
O20 O 0.39665(15) 0.8853(5) 0.6616(3) 0.0316(10) Uani 1 1 d .
O21 O 0.1959(4) 0.7500 0.7137(7) 0.092(4) Uani 1 2 d S
O22 O 0.4809(3) 0.8722(14) 0.6393(10) 0.074(4) Uani 0.50 1 d PU
O23 O 0.4186(4) 0.2500 1.0827(6) 0.076(3) Uani 1 2 d S
O24 O 0.1454(2) -0.0651(8) 0.6328(6) 0.094(3) Uani 1 1 d .
O25 O 0.4995(6) 1.0818(19) 0.5595(11) 0.107(6) Uani 0.50 1 d P
O26 O 0.5336(5) 0.8957(19) 0.7943(10) 0.087(5) Uani 0.50 1 d PU
O27 O 0.5202(5) 0.957(2) 0.7333(12) 0.093(5) Uani 0.50 1 d PU
C1 C 0.3812(4) 0.2500 0.3889(5) 0.034(2) Uani 1 2 d S
H1A H 0.4128 0.2500 0.3801 0.041 Uiso 1 2 calc SR
H1B H 0.3669 0.2500 0.3355 0.041 Uiso 1 2 calc SR
C2 C 0.3683(3) 0.1274(7) 0.4356(4) 0.0337(16) Uani 1 1 d .
H2 H 0.3364 0.1331 0.4431 0.040 Uiso 1 1 calc R
C3 C 0.3878(3) 0.1242(7) 0.5204(4) 0.0388(18) Uani 1 1 d .
H3A H 0.3759 0.0475 0.5503 0.047 Uiso 1 1 calc R
H3B H 0.4194 0.1122 0.5162 0.047 Uiso 1 1 calc R
C4 C 0.3784(5) 0.2500 0.5672(6) 0.043(3) Uani 1 2 d S
H4 H 0.3464 0.2500 0.5749 0.051 Uiso 1 2 calc SR
C5 C 0.3766(2) -0.0013(6) 0.3922(4) 0.0286(14) Uani 1 1 d .
C6 C 0.3967(3) 0.2500 0.6517(6) 0.032(2) Uani 1 2 d S
C7 C 0.4419(3) -0.2500 0.0666(5) 0.0229(18) Uani 1 2 d S
H7 H 0.4738 -0.2500 0.0752 0.028 Uiso 1 2 calc SR
C8 C 0.4315(2) -0.1244(6) 0.0206(4) 0.0254(13) Uani 1 1 d .
H8A H 0.4406 -0.0464 0.0525 0.031 Uiso 1 1 calc R
H8B H 0.4001 -0.1183 0.0113 0.031 Uiso 1 1 calc R
C9 C 0.4557(2) -0.1259(6) -0.0619(3) 0.0228(12) Uani 1 1 d .
H9 H 0.4873 -0.1286 -0.0501 0.027 Uiso 1 1 calc R
C10 C 0.4447(3) -0.2500 -0.1102(5) 0.0227(17) Uani 1 2 d S
H10A H 0.4611 -0.2500 -0.1615 0.027 Uiso 1 2 calc SR
H10B H 0.4136 -0.2500 -0.1235 0.027 Uiso 1 2 calc SR
C11 C 0.4212(3) -0.2500 0.1510(5) 0.0257(19) Uani 1 2 d S
C12 C 0.4466(2) 0.0024(6) -0.1056(3) 0.0228(12) Uani 1 1 d .
C13 C 0.2178(3) 0.7500 0.4778(5) 0.0252(19) Uani 1 2 d S
H13A H 0.2480 0.7500 0.4967 0.030 Uiso 1 2 calc SR
H13B H 0.1987 0.7500 0.5259 0.030 Uiso 1 2 calc SR
C14 C 0.2091(2) 0.6264(6) 0.4266(4) 0.0297(14) Uani 1 1 d .
H14 H 0.1781 0.6309 0.4104 0.036 Uiso 1 1 calc R
C15 C 0.2352(2) 0.6251(7) 0.3476(4) 0.0288(14) Uani 1 1 d .
H15A H 0.2663 0.6196 0.3602 0.035 Uiso 1 1 calc R
H15B H 0.2273 0.5461 0.3154 0.035 Uiso 1 1 calc R
C16 C 0.2263(3) 0.7500 0.2985(6) 0.030(2) Uani 1 2 d S
H16 H 0.1946 0.7500 0.2881 0.036 Uiso 1 2 calc SR
C17 C 0.2144(2) 0.4993(6) 0.4719(4) 0.0267(13) Uani 1 1 d .
C18 C 0.2468(3) 0.7500 0.2181(5) 0.0228(18) Uani 1 2 d S
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'
Tb Tb -0.1723 4.1537 '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
O2 U1 O1 178.3(3) . .
O2 U1 O7 88.7(2) . .
O1 U1 O7 89.9(2) . .
O2 U1 O7 88.7(2) . 7
O1 U1 O7 89.9(2) . 7
O7 U1 O7 70.3(2) . 7
O2 U1 O10 90.6(2) . .
O1 U1 O10 91.0(2) . .
O7 U1 O10 118.48(15) . .
O7 U1 O10 171.17(14) 7 .
O2 U1 O10 90.6(2) . 7
O1 U1 O10 91.0(2) . 7
O7 U1 O10 171.16(14) . 7
O7 U1 O10 118.48(15) 7 7
O10 U1 O10 52.7(2) . 7
O2 U1 O8 91.94(13) . .
O1 U1 O8 87.98(13) . .
O7 U1 O8 51.96(14) . .
O7 U1 O8 122.22(15) 7 .
O10 U1 O8 66.61(14) . .
O10 U1 O8 119.29(15) 7 .
O2 U1 O8 91.93(13) . 7
O1 U1 O8 87.98(13) . 7
O7 U1 O8 122.22(15) . 7
O7 U1 O8 51.96(14) 7 7
O10 U1 O8 119.29(15) . 7
O10 U1 O8 66.61(14) 7 7
O8 U1 O8 172.9(2) . 7
O4 U2 O3 179.7(3) . .
O4 U2 O11 90.6(2) . 7_566
O3 U2 O11 89.6(2) . 7_566
O4 U2 O11 90.6(2) . 1_556
O3 U2 O11 89.6(2) . 1_556
O11 U2 O11 69.1(2) 7_566 1_556
O4 U2 O12 85.59(11) . 7_566
O3 U2 O12 94.42(11) . 7_566
O11 U2 O12 52.32(14) 7_566 7_566
O11 U2 O12 121.19(14) 1_556 7_566
O4 U2 O12 85.59(11) . 1_556
O3 U2 O12 94.42(11) . 1_556
O11 U2 O12 121.19(14) 7_566 1_556
O11 U2 O12 52.32(14) 1_556 1_556
O12 U2 O12 169.0(2) 7_566 1_556
O4 U2 O9 89.8(3) . .
O3 U2 O9 90.0(3) . .
O11 U2 O9 171.23(15) 7_566 .
O11 U2 O9 119.66(15) 1_556 .
O12 U2 O9 118.99(14) 7_566 .
O12 U2 O9 67.58(14) 1_556 .
O4 U2 O9 89.8(3) . 7_565
O3 U2 O9 90.0(3) . 7_565
O11 U2 O9 119.66(15) 7_566 7_565
O11 U2 O9 171.23(15) 1_556 7_565
O12 U2 O9 67.58(14) 7_566 7_565
O12 U2 O9 118.99(14) 1_556 7_565
O9 U2 O9 51.6(2) . 7_565
O5 U3 O6 178.1(3) . .
O5 U3 O15 91.9(2) . 2_565
O6 U3 O15 89.8(2) . 2_565
O5 U3 O15 91.9(2) . 8_656
O6 U3 O15 89.8(2) . 8_656
O15 U3 O15 52.4(2) 2_565 8_656
O5 U3 O13 96.13(14) . 7_565
O6 U3 O13 83.77(14) . 7_565
O15 U3 O13 119.10(15) 2_565 7_565
O15 U3 O13 67.04(15) 8_656 7_565
O5 U3 O13 96.13(14) . .
O6 U3 O13 83.77(14) . .
O15 U3 O13 67.04(15) 2_565 .
O15 U3 O13 119.10(15) 8_656 .
O13 U3 O13 166.1(3) 7_565 .
O5 U3 O14 88.1(2) . 7_565
O6 U3 O14 90.4(2) . 7_565
O15 U3 O14 171.29(14) 2_565 7_565
O15 U3 O14 118.89(14) 8_656 7_565
O13 U3 O14 52.29(14) 7_565 7_565
O13 U3 O14 121.63(15) . 7_565
O5 U3 O14 88.1(2) . .
O6 U3 O14 90.4(2) . .
O15 U3 O14 118.89(14) 2_565 .
O15 U3 O14 171.29(14) 8_656 .
O13 U3 O14 121.63(15) 7_565 .
O13 U3 O14 52.29(14) . .
O14 U3 O14 69.83(19) 7_565 .
O20 Tb O20 71.0(2) . 7_575
O20 Tb O18 84.53(19) . .
O20 Tb O18 143.20(18) 7_575 .
O20 Tb O18 143.19(18) . 7_575
O20 Tb O18 84.53(19) 7_575 7_575
O18 Tb O18 101.0(3) . 7_575
O20 Tb O19 71.24(17) . .
O20 Tb O19 114.80(17) 7_575 .
O18 Tb O19 80.71(17) . .
O18 Tb O19 145.48(18) 7_575 .
O20 Tb O19 114.80(17) . 7_575
O20 Tb O19 71.24(17) 7_575 7_575
O18 Tb O19 145.48(18) . 7_575
O18 Tb O19 80.71(17) 7_575 7_575
O19 Tb O19 79.3(2) . 7_575
O20 Tb O17 79.82(17) . .
O20 Tb O17 79.82(17) 7_575 .
O18 Tb O17 68.87(15) . .
O18 Tb O17 68.87(15) 7_575 .
O19 Tb O17 139.65(12) . .
O19 Tb O17 139.65(12) 7_575 .
O20 Tb O16 139.81(14) . .
O20 Tb O16 139.81(14) 7_575 .
O18 Tb O16 75.81(18) . .
O18 Tb O16 75.81(18) 7_575 .
O19 Tb O16 71.21(18) . .
O19 Tb O16 71.21(18) 7_575 .
O17 Tb O16 122.8(2) . .
C5 O7 U1 95.1(4) . .
C5 O8 U1 94.3(4) . .
C6 O9 U2 95.5(4) . .
C11 O10 U1 94.1(4) . .
C12 O11 U2 95.3(3) . 1_554
C12 O12 U2 94.2(4) . 1_554
C17 O13 U3 95.4(4) . .
C17 O14 U3 94.2(3) . .
C18 O15 U3 94.7(4) . 2_564
Tb O16 H16A 129.8 . .
Tb O16 H16B 135.0 . .
H16A O16 H16B 95.1 . .
Tb O18 H18A 119.7 . .
Tb O18 H18B 125.7 . .
H18A O18 H18B 112.8 . .
C2 C1 C2 109.8(8) 7_565 .
C2 C1 H1A 109.7 7_565 .
C2 C1 H1A 109.7 . .
C2 C1 H1B 109.7 7_565 .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C5 C2 C1 114.7(5) . .
C5 C2 C3 110.6(6) . .
C1 C2 C3 112.4(7) . .
C5 C2 H2 106.2 . .
C1 C2 H2 106.2 . .
C3 C2 H2 106.2 . .
C4 C3 C2 112.0(7) . .
C4 C3 H3A 109.2 . .
C2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C6 C4 C3 113.6(6) . 7_565
C6 C4 C3 113.6(6) . .
C3 C4 C3 113.9(9) 7_565 .
C6 C4 H4 104.8 . .
C3 C4 H4 104.8 7_565 .
C3 C4 H4 104.8 . .
O8 C5 O7 118.6(6) . .
O8 C5 C2 121.8(6) . .
O7 C5 C2 119.6(5) . .
O9 C6 O9 117.2(8) . 7_565
O9 C6 C4 121.3(4) . .
O9 C6 C4 121.3(4) 7_565 .
C8 C7 C8 113.9(7) 7 .
C8 C7 C11 111.7(5) 7 .
C8 C7 C11 111.7(5) . .
C8 C7 H7 106.4 7 .
C8 C7 H7 106.4 . .
C11 C7 H7 106.4 . .
C7 C8 C9 109.3(5) . .
C7 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
C7 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
C12 C9 C10 114.4(5) . .
C12 C9 C8 108.8(5) . .
C10 C9 C8 111.1(5) . .
C12 C9 H9 107.4 . .
C10 C9 H9 107.4 . .
C8 C9 H9 107.4 . .
C9 C10 C9 110.6(7) . 7
C9 C10 H10A 109.5 . .
C9 C10 H10A 109.5 7 .
C9 C10 H10B 109.5 . .
C9 C10 H10B 109.5 7 .
H10A C10 H10B 108.1 . .
O10 C11 O10 119.0(7) 7 .
O10 C11 C7 120.5(4) 7 .
O10 C11 C7 120.5(4) . .
O12 C12 O11 118.1(5) . .
O12 C12 C9 122.0(5) . .
O11 C12 C9 119.9(5) . .
C14 C13 C14 109.1(7) . 7_575
C14 C13 H13A 109.9 . .
C14 C13 H13A 109.9 7_575 .
C14 C13 H13B 109.9 . .
C14 C13 H13B 109.9 7_575 .
H13A C13 H13B 108.3 . .
C17 C14 C13 113.8(5) . .
C17 C14 C15 111.1(6) . .
C13 C14 C15 112.7(6) . .
C17 C14 H14 106.2 . .
C13 C14 H14 106.2 . .
C15 C14 H14 106.2 . .
C16 C15 C14 110.5(6) . .
C16 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C18 C16 C15 113.7(5) . 7_575
C18 C16 C15 113.7(5) . .
C15 C16 C15 111.6(8) 7_575 .
C18 C16 H16 105.6 . .
C15 C16 H16 105.6 7_575 .
C15 C16 H16 105.6 . .
O13 C17 O14 118.1(6) . .
O13 C17 C14 123.1(6) . .
O14 C17 C14 118.8(5) . .
O15 C18 O15 118.3(7) . 7_575
O15 C18 C16 120.6(4) . .
O15 C18 C16 120.6(4) 7_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.770(7) .
U1 O1 1.782(8) .
U1 O7 2.460(4) .
U1 O7 2.460(4) 7
U1 O10 2.461(4) .
U1 O10 2.461(4) 7
U1 O8 2.487(5) .
U1 O8 2.487(5) 7
U2 O4 1.772(7) .
U2 O3 1.772(7) .
U2 O11 2.457(4) 7_566
U2 O11 2.457(4) 1_556
U2 O12 2.483(5) 7_566
U2 O12 2.483(5) 1_556
U2 O9 2.485(4) .
U2 O9 2.485(4) 7_565
U3 O5 1.752(6) .
U3 O6 1.759(7) .
U3 O15 2.462(4) 2_565
U3 O15 2.462(4) 8_656
U3 O13 2.473(5) 7_565
U3 O13 2.473(5) .
U3 O14 2.483(4) 7_565
U3 O14 2.483(4) .
Tb O20 2.354(5) .
Tb O20 2.354(5) 7_575
Tb O18 2.360(5) .
Tb O18 2.360(5) 7_575
Tb O19 2.385(5) .
Tb O19 2.385(5) 7_575
Tb O17 2.410(6) .
Tb O16 2.429(7) .
O7 C5 1.268(8) .
O8 C5 1.252(8) .
O9 C6 1.266(7) .
O10 C11 1.268(6) .
O11 C12 1.272(7) .
O11 U2 2.457(4) 1_554
O12 C12 1.268(7) .
O12 U2 2.483(5) 1_554
O13 C17 1.259(7) .
O14 C17 1.288(8) .
O15 C18 1.266(6) .
O15 U3 2.462(4) 2_564
O16 H16A 0.9843 .
O16 H16B 0.8378 .
O18 H18A 0.9501 .
O18 H18B 0.9040 .
C1 C2 1.513(8) 7_565
C1 C2 1.513(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C5 1.506(9) .
C2 C3 1.529(9) .
C2 H2 1.0000 .
C3 C4 1.516(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C6 1.510(14) .
C4 C3 1.516(9) 7_565
C4 H4 1.0000 .
C6 O9 1.266(7) 7_565
C7 C8 1.513(8) 7
C7 C8 1.513(8) .
C7 C11 1.536(11) .
C7 H7 1.0000 .
C8 C9 1.557(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C12 1.511(8) .
C9 C10 1.525(7) .
C9 H9 1.0000 .
C10 C9 1.525(7) 7
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O10 1.268(6) 7
C13 C14 1.532(8) .
C13 C14 1.532(8) 7_575
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C17 1.496(9) .
C14 C15 1.538(9) .
C14 H14 1.0000 .
C15 C16 1.526(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.474(12) .
C16 C15 1.526(8) 7_575
C16 H16 1.0000 .
C18 O15 1.266(6) 7_575
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16A O14 0.98 2.36 3.114(8) 133.2 8_666
O16 H16A O14 0.98 2.36 3.114(8) 133.2 2_565
O16 H16B O21 0.84 1.82 2.623(13) 159.3 .
O18 H18A O13 0.95 1.96 2.762(7) 140.6 7_575
O18 H18B O15 0.90 1.94 2.706(7) 140.9 8_666
