#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:51:12 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202850.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_7202850
loop_
_publ_author_name
'Bernardo Masci'
'Pierre Thuéry'
_publ_section_title
;
 Versatility of {M(30-crown-10)} (M = K+, Ba2+) as a guest in UO22+
 complexes of [3.1.3.1]- and [3.3.3]homooxacalixarenes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              582
_journal_paper_doi               10.1039/b703172f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C74 H80 Ba O18 U'
_chemical_formula_weight         1632.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.062(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3580(10)
_cell_length_b                   12.3410(9)
_cell_length_c                   23.8660(15)
_cell_measurement_reflns_used    252644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.92
_cell_volume                     6819.7(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(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       'one φ and thirteen ω scans with 2° steps'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            252644
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12899
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+64.3221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                10382
_reflns_number_total             12899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703172f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7202850
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.751375(11) 0.68041(2) 0.257296(13) 0.02216(10) Uani 1 1 d . . .
Ba Ba 0.74259(2) 1.05781(4) 0.26120(2) 0.03299(15) Uani 1 1 d . . .
O1 O 0.8462(2) 0.6810(5) 0.3227(2) 0.0267(12) Uani 1 1 d . . .
O2 O 0.7851(2) 0.6810(5) 0.1821(2) 0.0286(12) Uani 1 1 d . . .
O3 O 0.6792(2) 0.5445(5) 0.0956(3) 0.0306(13) Uani 1 1 d . . .
O4 O 0.6565(2) 0.6840(5) 0.1912(2) 0.0273(12) Uani 1 1 d . . .
O5 O 0.7192(2) 0.6841(4) 0.3337(2) 0.0274(12) Uani 1 1 d . . .
O6 O 0.8221(2) 0.5445(5) 0.4207(3) 0.0290(13) Uani 1 1 d . . .
O7 O 0.7531(2) 0.8254(5) 0.2576(2) 0.0305(13) Uani 1 1 d . . .
O8 O 0.7506(2) 0.5336(4) 0.2582(2) 0.0287(13) Uani 1 1 d . . .
O9 O 0.8483(3) 0.9937(6) 0.2566(3) 0.0452(17) Uani 1 1 d . . .
O10 O 0.8371(3) 0.9861(7) 0.3693(4) 0.064(2) Uani 1 1 d . . .
O11 O 0.7302(3) 0.9891(6) 0.3719(3) 0.0505(18) Uani 1 1 d . . .
O12 O 0.7335(3) 1.2099(6) 0.3485(4) 0.0566(19) Uani 1 1 d . . .
O13 O 0.8337(3) 1.2184(6) 0.3241(3) 0.0530(18) Uani 1 1 d . . .
O14 O 0.7692(3) 1.2344(6) 0.1982(4) 0.056(2) Uani 1 1 d . . .
O15 O 0.6581(3) 1.2216(6) 0.1976(3) 0.0504(18) Uani 1 1 d . . .
O16 O 0.6235(3) 1.0584(6) 0.2498(3) 0.0515(18) Uani 1 1 d . . .
O17 O 0.6498(3) 0.9478(6) 0.1650(3) 0.061(2) Uani 1 1 d . . .
O18 O 0.7433(4) 1.0109(6) 0.1432(3) 0.056(2) Uani 1 1 d . . .
C1 C 0.9054(3) 0.5589(7) 0.3995(4) 0.0270(18) Uani 1 1 d . . .
C2 C 0.8888(3) 0.6083(7) 0.3417(4) 0.0268(18) Uani 1 1 d . . .
C3 C 0.9196(3) 0.5823(7) 0.3057(3) 0.0255(17) Uani 1 1 d . . .
C4 C 0.9618(3) 0.5028(7) 0.3260(4) 0.0283(18) Uani 1 1 d . . .
H4 H 0.9819 0.4862 0.3020 0.034 Uiso 1 1 calc R . .
C5 C 0.9754(3) 0.4468(7) 0.3809(4) 0.0297(19) Uani 1 1 d . . .
C6 C 0.9478(3) 0.4794(7) 0.4177(4) 0.0274(18) Uani 1 1 d . . .
H6 H 0.9581 0.4469 0.4558 0.033 Uiso 1 1 calc R . .
C7 C 1.0173(4) 0.3565(8) 0.3987(4) 0.034(2) Uani 1 1 d . . .
C8 C 1.0671(4) 0.3595(9) 0.3870(4) 0.040(2) Uani 1 1 d . . .
H8 H 1.0737 0.4195 0.3672 0.048 Uiso 1 1 calc R . .
C9 C 1.1071(5) 0.2750(10) 0.4042(4) 0.049(3) Uani 1 1 d . . .
H9 H 1.1403 0.2797 0.3967 0.059 Uiso 1 1 calc R . .
C10 C 1.0973(5) 0.1848(9) 0.4322(5) 0.055(3) Uani 1 1 d . . .
H10 H 1.1235 0.1276 0.4435 0.065 Uiso 1 1 calc R . .
C11 C 1.0479(5) 0.1800(9) 0.4436(5) 0.055(3) Uani 1 1 d . . .
H11 H 1.0412 0.1190 0.4626 0.066 Uiso 1 1 calc R . .
C12 C 1.0087(4) 0.2638(8) 0.4274(4) 0.042(2) Uani 1 1 d . . .
H12 H 0.9759 0.2585 0.4357 0.050 Uiso 1 1 calc R . .
C13 C 0.9079(3) 0.6408(7) 0.2463(4) 0.0274(18) Uani 1 1 d . . .
H13A H 0.9443 0.6544 0.2433 0.033 Uiso 1 1 calc R . .
H13B H 0.8905 0.7104 0.2471 0.033 Uiso 1 1 calc R . .
C14 C 0.8683(3) 0.5789(7) 0.1893(4) 0.0260(17) Uani 1 1 d . . .
C15 C 0.8087(4) 0.6054(7) 0.1594(4) 0.0285(18) Uani 1 1 d . . .
C16 C 0.7761(3) 0.5521(7) 0.1036(4) 0.0281(18) Uani 1 1 d . . .
C17 C 0.8000(4) 0.4702(7) 0.0826(4) 0.0300(19) Uani 1 1 d . . .
H17 H 0.7769 0.4343 0.0467 0.036 Uiso 1 1 calc R . .
C18 C 0.8577(4) 0.4391(7) 0.1134(4) 0.0306(19) Uani 1 1 d . . .
C19 C 0.8909(3) 0.4973(7) 0.1660(4) 0.0289(18) Uani 1 1 d . . .
H19 H 0.9299 0.4806 0.1864 0.035 Uiso 1 1 calc R . .
C20 C 0.8827(4) 0.3477(8) 0.0913(4) 0.036(2) Uani 1 1 d . . .
C21 C 0.9410(4) 0.3498(8) 0.0994(4) 0.041(2) Uani 1 1 d . . .
H21 H 0.9636 0.4103 0.1169 0.049 Uiso 1 1 calc R . .
C22 C 0.9648(5) 0.2624(11) 0.0816(5) 0.059(3) Uani 1 1 d . . .
H22 H 1.0034 0.2648 0.0875 0.071 Uiso 1 1 calc R . .
C23 C 0.9326(5) 0.1724(9) 0.0553(5) 0.055(3) Uani 1 1 d . . .
H23 H 0.9490 0.1144 0.0432 0.065 Uiso 1 1 calc R . .
C24 C 0.8756(5) 0.1689(9) 0.0469(5) 0.056(3) Uani 1 1 d . . .
H24 H 0.8534 0.1082 0.0289 0.067 Uiso 1 1 calc R . .
C25 C 0.8508(5) 0.2553(8) 0.0651(4) 0.044(2) Uani 1 1 d . . .
H25 H 0.8124 0.2511 0.0597 0.053 Uiso 1 1 calc R . .
C26 C 0.7152(4) 0.5884(7) 0.0677(4) 0.0318(19) Uani 1 1 d . . .
H26A H 0.7133 0.6669 0.0674 0.038 Uiso 1 1 calc R . .
H26B H 0.7019 0.5634 0.0256 0.038 Uiso 1 1 calc R . .
C27 C 0.6244(3) 0.5966(8) 0.0733(4) 0.0316(19) Uani 1 1 d . . .
H27A H 0.6015 0.5745 0.0313 0.038 Uiso 1 1 calc R . .
H27B H 0.6294 0.6746 0.0739 0.038 Uiso 1 1 calc R . .
C28 C 0.5947(3) 0.5656(7) 0.1131(4) 0.0294(18) Uani 1 1 d . . .
C29 C 0.6137(3) 0.6143(7) 0.1722(4) 0.0281(18) Uani 1 1 d . . .
C30 C 0.5819(3) 0.5883(7) 0.2078(4) 0.0310(19) Uani 1 1 d . . .
C31 C 0.5378(3) 0.5137(7) 0.1872(4) 0.0307(19) Uani 1 1 d . . .
H31 H 0.5185 0.4969 0.2119 0.037 Uiso 1 1 calc R . .
C32 C 0.5209(4) 0.4623(8) 0.1306(4) 0.037(2) Uani 1 1 d . . .
C33 C 0.5500(3) 0.4920(7) 0.0939(4) 0.0302(19) Uani 1 1 d . . .
H33 H 0.5387 0.4609 0.0552 0.036 Uiso 1 1 calc R . .
C34 C 0.4742(4) 0.3800(7) 0.1091(4) 0.036(2) Uani 1 1 d . . .
C35 C 0.4241(4) 0.3909(9) 0.1200(4) 0.043(2) Uani 1 1 d . . .
H35 H 0.4202 0.4505 0.1419 0.051 Uiso 1 1 calc R . .
C36 C 0.3800(4) 0.3144(9) 0.0986(5) 0.050(3) Uani 1 1 d . . .
H36 H 0.3471 0.3233 0.1061 0.060 Uiso 1 1 calc R . .
C37 C 0.3851(5) 0.2270(10) 0.0669(4) 0.050(3) Uani 1 1 d . . .
H37 H 0.3552 0.1768 0.0522 0.060 Uiso 1 1 calc R . .
C38 C 0.4338(5) 0.2112(9) 0.0562(4) 0.050(3) Uani 1 1 d . . .
H38 H 0.4373 0.1499 0.0353 0.060 Uiso 1 1 calc R . .
C39 C 0.4785(4) 0.2890(8) 0.0771(4) 0.043(2) Uani 1 1 d . . .
H39 H 0.5113 0.2791 0.0694 0.052 Uiso 1 1 calc R . .
C40 C 0.5966(3) 0.6461(8) 0.2683(4) 0.0316(19) Uani 1 1 d . . .
H40A H 0.5610 0.6632 0.2723 0.038 Uiso 1 1 calc R . .
H40B H 0.6154 0.7141 0.2673 0.038 Uiso 1 1 calc R . .
C41 C 0.6356(3) 0.5830(7) 0.3251(4) 0.0291(18) Uani 1 1 d . . .
C42 C 0.6947(3) 0.6101(7) 0.3562(4) 0.0268(18) Uani 1 1 d . . .
C43 C 0.7264(3) 0.5603(7) 0.4131(4) 0.0257(17) Uani 1 1 d . . .
C44 C 0.7014(3) 0.4820(7) 0.4354(4) 0.0296(18) Uani 1 1 d . . .
H44 H 0.7232 0.4505 0.4732 0.036 Uiso 1 1 calc R . .
C45 C 0.6444(4) 0.4483(7) 0.4032(4) 0.033(2) Uani 1 1 d . . .
C46 C 0.6126(4) 0.5028(7) 0.3483(4) 0.032(2) Uani 1 1 d . . .
H46 H 0.5740 0.4839 0.3266 0.038 Uiso 1 1 calc R . .
C47 C 0.6172(3) 0.3595(6) 0.4262(4) 0.045(3) Uani 1 1 d G . .
C48 C 0.6453(4) 0.3171(9) 0.4849(4) 0.150(6) Uani 1 1 d GU . .
H48 H 0.6802 0.3467 0.5118 0.180 Uiso 1 1 calc R . .
C49 C 0.6213(5) 0.2304(10) 0.5035(4) 0.150(5) Uani 1 1 d GU . .
H49 H 0.6401 0.2020 0.5428 0.180 Uiso 1 1 calc R . .
C50 C 0.5691(5) 0.1861(8) 0.4633(5) 0.121(4) Uani 1 1 d GU . .
H50 H 0.5531 0.1281 0.4757 0.145 Uiso 1 1 calc R . .
C51 C 0.5410(4) 0.2286(8) 0.4046(5) 0.104(4) Uani 1 1 d GU . .
H51 H 0.5061 0.1989 0.3777 0.125 Uiso 1 1 calc R . .
C52 C 0.5650(4) 0.3152(8) 0.3860(3) 0.094(4) Uani 1 1 d GU . .
H52 H 0.5462 0.3436 0.3467 0.113 Uiso 1 1 calc R . .
C53 C 0.7881(3) 0.5948(7) 0.4486(4) 0.0276(18) Uani 1 1 d . . .
H53A H 0.7914 0.6730 0.4475 0.033 Uiso 1 1 calc R . .
H53B H 0.8014 0.5724 0.4911 0.033 Uiso 1 1 calc R . .
C54 C 0.8777(3) 0.5942(8) 0.4410(4) 0.0290(18) Uani 1 1 d . . .
H54A H 0.9013 0.5726 0.4829 0.035 Uiso 1 1 calc R . .
H54B H 0.8737 0.6724 0.4399 0.035 Uiso 1 1 calc R . .
C55 C 0.8881(4) 0.9329(9) 0.3085(5) 0.048(3) Uani 1 1 d . . .
H55A H 0.9260 0.9314 0.3075 0.058 Uiso 1 1 calc R . .
H55B H 0.8747 0.8589 0.3068 0.058 Uiso 1 1 calc R . .
C56 C 0.8916(4) 0.9857(11) 0.3653(5) 0.059(3) Uani 1 1 d . . .
H56A H 0.9195 0.9477 0.4005 0.071 Uiso 1 1 calc R . .
H56B H 0.9049 1.0597 0.3665 0.071 Uiso 1 1 calc R . .
C57 C 0.8297(6) 0.9224(16) 0.4062(8) 0.107(5) Uani 1 1 d DU . .
H57A H 0.8622 0.9311 0.4455 0.128 Uiso 1 1 calc R . .
H57B H 0.8317 0.8493 0.3922 0.128 Uiso 1 1 calc R . .
C58 C 0.7756(5) 0.9311(11) 0.4169(6) 0.073(4) Uani 1 1 d DU . .
H58A H 0.7620 0.8585 0.4193 0.087 Uiso 1 1 calc R . .
H58B H 0.7850 0.9657 0.4563 0.087 Uiso 1 1 calc R . .
C59 C 0.7035(6) 1.0670(10) 0.3952(6) 0.068(3) Uani 1 1 d U . .
H59A H 0.7034 1.0411 0.4336 0.081 Uiso 1 1 calc R . .
H59B H 0.6637 1.0767 0.3664 0.081 Uiso 1 1 calc R . .
C60 C 0.7347(6) 1.1756(12) 0.4060(6) 0.079(4) Uani 1 1 d U . .
H60A H 0.7155 1.2283 0.4213 0.094 Uiso 1 1 calc R . .
H60B H 0.7743 1.1677 0.4359 0.094 Uiso 1 1 calc R . .
C61 C 0.7652(5) 1.3061(11) 0.3541(7) 0.078(4) Uani 1 1 d DU . .
H61A H 0.7628 1.3493 0.3869 0.094 Uiso 1 1 calc R . .
H61B H 0.7472 1.3472 0.3164 0.094 Uiso 1 1 calc R . .
C62 C 0.8276(5) 1.2895(13) 0.3669(7) 0.085(4) Uani 1 1 d DU . .
H62A H 0.8450 1.3587 0.3652 0.102 Uiso 1 1 calc R . .
H62B H 0.8476 1.2601 0.4079 0.102 Uiso 1 1 calc R . .
C63 C 0.8584(5) 1.2612(11) 0.2842(5) 0.061(3) Uani 1 1 d U . .
H63A H 0.8765 1.2031 0.2710 0.073 Uiso 1 1 calc R . .
H63B H 0.8879 1.3141 0.3063 0.073 Uiso 1 1 calc R . .
C64 C 0.8126(5) 1.3136(9) 0.2294(6) 0.060(3) Uani 1 1 d U . .
H64A H 0.7956 1.3739 0.2422 0.072 Uiso 1 1 calc R . .
H64B H 0.8293 1.3410 0.2021 0.072 Uiso 1 1 calc R . .
C65 C 0.7206(5) 1.2803(10) 0.1520(5) 0.059(3) Uani 1 1 d . . .
H65A H 0.7037 1.2280 0.1191 0.070 Uiso 1 1 calc R . .
H65B H 0.7324 1.3428 0.1353 0.070 Uiso 1 1 calc R . .
C66 C 0.6752(5) 1.3151(9) 0.1749(6) 0.059(3) Uani 1 1 d . . .
H66A H 0.6912 1.3687 0.2072 0.071 Uiso 1 1 calc R . .
H66B H 0.6422 1.3467 0.1416 0.071 Uiso 1 1 calc R . .
C67 C 0.6181(5) 1.2439(9) 0.2247(6) 0.056(3) Uani 1 1 d . . .
H67A H 0.5931 1.3039 0.2037 0.067 Uiso 1 1 calc R . .
H67B H 0.6387 1.2631 0.2676 0.067 Uiso 1 1 calc R . .
C68 C 0.5832(4) 1.1439(9) 0.2188(6) 0.058(3) Uani 1 1 d . . .
H68A H 0.5561 1.1546 0.2375 0.069 Uiso 1 1 calc R . .
H68B H 0.5617 1.1258 0.1759 0.069 Uiso 1 1 calc R . .
C69 C 0.6031(6) 0.9513(10) 0.2320(7) 0.071(4) Uani 1 1 d . . .
H69A H 0.5661 0.9425 0.2345 0.085 Uiso 1 1 calc R . .
H69B H 0.6300 0.9004 0.2603 0.085 Uiso 1 1 calc R . .
C70 C 0.5963(5) 0.9253(10) 0.1676(6) 0.064(3) Uani 1 1 d . . .
H70A H 0.5862 0.8496 0.1583 0.076 Uiso 1 1 calc R . .
H70B H 0.5660 0.9694 0.1381 0.076 Uiso 1 1 calc R . .
C71 C 0.6504(5) 0.9329(10) 0.1066(5) 0.062(3) Uani 1 1 d U . .
H71A H 0.6328 0.9950 0.0809 0.075 Uiso 1 1 calc R . .
H71B H 0.6279 0.8692 0.0873 0.075 Uiso 1 1 calc R . .
C72 C 0.7107(5) 0.9192(9) 0.1121(5) 0.059(3) Uani 1 1 d . . .
H72A H 0.7274 0.8537 0.1348 0.071 Uiso 1 1 calc R . .
H72B H 0.7109 0.9133 0.0716 0.071 Uiso 1 1 calc R . .
C73 C 0.8002(6) 1.0105(10) 0.1460(6) 0.066(4) Uani 1 1 d . . .
H73A H 0.8140 1.0846 0.1496 0.079 Uiso 1 1 calc R . .
H73B H 0.7993 0.9813 0.1079 0.079 Uiso 1 1 calc R . .
C74 C 0.8429(5) 0.9439(9) 0.1997(5) 0.058(3) Uani 1 1 d U . .
H74A H 0.8290 0.8701 0.1976 0.070 Uiso 1 1 calc R . .
H74B H 0.8802 0.9417 0.1976 0.070 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
O7 U O8 179.1(3) . . ?
O7 U O1 88.7(2) . . ?
O8 U O1 90.5(2) . . ?
O7 U O4 90.1(2) . . ?
O8 U O4 90.8(2) . . ?
O1 U O4 178.6(2) . . ?
O7 U O2 89.1(2) . . ?
O8 U O2 91.3(2) . . ?
O1 U O2 84.74(19) . . ?
O4 U O2 94.8(2) . . ?
O7 U O5 89.6(2) . . ?
O8 U O5 90.1(2) . . ?
O1 U O5 94.28(19) . . ?
O4 U O5 86.10(19) . . ?
O2 U O5 178.4(2) . . ?
O9 Ba O10 59.4(2) . . ?
O9 Ba O17 108.4(2) . . ?
O10 Ba O17 133.5(3) . . ?
O9 Ba O14 76.4(2) . . ?
O10 Ba O14 114.7(2) . . ?
O17 Ba O14 103.3(2) . . ?
O9 Ba O12 124.3(2) . . ?
O10 Ba O12 80.4(2) . . ?
O17 Ba O12 127.2(2) . . ?
O14 Ba O12 89.4(2) . . ?
O9 Ba O18 61.6(2) . . ?
O10 Ba O18 118.9(2) . . ?
O17 Ba O18 56.8(2) . . ?
O14 Ba O18 63.0(2) . . ?
O12 Ba O18 150.6(2) . . ?
O9 Ba O7 67.77(17) . . ?
O10 Ba O7 70.4(2) . . ?
O17 Ba O7 64.01(19) . . ?
O14 Ba O7 133.84(19) . . ?
O12 Ba O7 134.77(19) . . ?
O18 Ba O7 74.57(18) . . ?
O9 Ba O15 133.2(2) . . ?
O10 Ba O15 149.6(2) . . ?
O17 Ba O15 73.8(2) . . ?
O14 Ba O15 58.5(2) . . ?
O12 Ba O15 70.3(2) . . ?
O18 Ba O15 85.8(2) . . ?
O7 Ba O15 137.62(18) . . ?
O9 Ba O11 114.0(2) . . ?
O10 Ba O11 56.7(2) . . ?
O17 Ba O11 103.4(2) . . ?
O14 Ba O11 146.0(2) . . ?
O12 Ba O11 57.5(2) . . ?
O18 Ba O11 151.0(2) . . ?
O7 Ba O11 77.47(18) . . ?
O15 Ba O11 110.4(2) . . ?
O9 Ba O16 162.6(2) . . ?
O10 Ba O16 122.7(2) . . ?
O17 Ba O16 56.5(2) . . ?
O14 Ba O16 113.8(2) . . ?
O12 Ba O16 71.4(2) . . ?
O18 Ba O16 109.1(2) . . ?
O7 Ba O16 96.00(18) . . ?
O15 Ba O16 55.3(2) . . ?
O11 Ba O16 66.1(2) . . ?
O9 Ba O13 69.5(2) . . ?
O10 Ba O13 63.4(2) . . ?
O17 Ba O13 160.3(2) . . ?
O14 Ba O13 57.0(2) . . ?
O12 Ba O13 58.1(2) . . ?
O18 Ba O13 108.5(2) . . ?
O7 Ba O13 128.35(18) . . ?
O15 Ba O13 93.2(2) . . ?
O11 Ba O13 94.9(2) . . ?
O16 Ba O13 127.7(2) . . ?
C2 O1 U 135.7(5) . . ?
C15 O2 U 133.6(5) . . ?
C27 O3 C26 111.4(6) . . ?
C29 O4 U 135.9(5) . . ?
C42 O5 U 133.2(5) . . ?
C53 O6 C54 110.8(6) . . ?
U O7 Ba 172.6(3) . . ?
C74 O9 C55 110.5(8) . . ?
C74 O9 Ba 115.1(6) . . ?
C55 O9 Ba 116.8(5) . . ?
C57 O10 C56 118.2(10) . . ?
C57 O10 Ba 121.4(9) . . ?
C56 O10 Ba 114.9(6) . . ?
C59 O11 C58 114.9(9) . . ?
C59 O11 Ba 113.9(6) . . ?
C58 O11 Ba 118.8(6) . . ?
C61 O12 C60 111.8(10) . . ?
C61 O12 Ba 114.0(7) . . ?
C60 O12 Ba 121.8(7) . . ?
C62 O13 C63 117.4(10) . . ?
C62 O13 Ba 119.6(7) . . ?
C63 O13 Ba 111.9(6) . . ?
C65 O14 C64 112.2(8) . . ?
C65 O14 Ba 113.6(6) . . ?
C64 O14 Ba 122.6(6) . . ?
C66 O15 C67 113.6(8) . . ?
C66 O15 Ba 119.6(6) . . ?
C67 O15 Ba 114.0(6) . . ?
C69 O16 C68 115.6(8) . . ?
C69 O16 Ba 105.1(6) . . ?
C68 O16 Ba 122.5(6) . . ?
C70 O17 C71 114.5(9) . . ?
C70 O17 Ba 123.1(7) . . ?
C71 O17 Ba 121.1(7) . . ?
C73 O18 C72 112.7(9) . . ?
C73 O18 Ba 111.6(6) . . ?
C72 O18 Ba 115.9(6) . . ?
C6 C1 C2 119.9(7) . . ?
C6 C1 C54 120.8(7) . . ?
C2 C1 C54 119.3(7) . . ?
O1 C2 C1 120.3(7) . . ?
O1 C2 C3 121.2(7) . . ?
C1 C2 C3 118.5(7) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 C13 119.7(7) . . ?
C2 C3 C13 121.0(7) . . ?
C3 C4 C5 122.5(8) . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 C7 121.7(8) . . ?
C4 C5 C7 121.1(8) . . ?
C1 C6 C5 122.2(8) . . ?
C12 C7 C8 117.0(9) . . ?
C12 C7 C5 121.4(8) . . ?
C8 C7 C5 121.6(9) . . ?
C9 C8 C7 121.9(10) . . ?
C10 C9 C8 119.7(10) . . ?
C9 C10 C11 119.2(10) . . ?
C12 C11 C10 121.3(11) . . ?
C11 C12 C7 120.9(10) . . ?
C3 C13 C14 113.9(7) . . ?
C19 C14 C15 119.9(8) . . ?
C19 C14 C13 119.5(7) . . ?
C15 C14 C13 120.7(7) . . ?
O2 C15 C16 121.4(7) . . ?
O2 C15 C14 121.2(7) . . ?
C16 C15 C14 117.3(8) . . ?
C17 C16 C15 120.8(8) . . ?
C17 C16 C26 121.1(7) . . ?
C15 C16 C26 118.1(7) . . ?
C16 C17 C18 122.3(8) . . ?
C19 C18 C17 116.7(8) . . ?
C19 C18 C20 121.4(8) . . ?
C17 C18 C20 121.9(8) . . ?
C14 C19 C18 122.7(8) . . ?
C25 C20 C21 117.5(9) . . ?
C25 C20 C18 121.7(8) . . ?
C21 C20 C18 120.7(8) . . ?
C22 C21 C20 120.5(10) . . ?
C23 C22 C21 121.2(11) . . ?
C22 C23 C24 119.2(10) . . ?
C23 C24 C25 120.7(11) . . ?
C20 C25 C24 120.9(10) . . ?
O3 C26 C16 108.9(7) . . ?
O3 C27 C28 108.5(7) . . ?
C33 C28 C29 120.6(8) . . ?
C33 C28 C27 121.4(8) . . ?
C29 C28 C27 118.0(7) . . ?
O4 C29 C28 121.2(8) . . ?
O4 C29 C30 121.9(8) . . ?
C28 C29 C30 116.7(7) . . ?
C31 C30 C29 120.7(8) . . ?
C31 C30 C40 120.4(8) . . ?
C29 C30 C40 118.9(7) . . ?
C30 C31 C32 122.4(8) . . ?
C31 C32 C33 117.0(8) . . ?
C31 C32 C34 122.1(8) . . ?
C33 C32 C34 120.8(8) . . ?
C28 C33 C32 122.4(8) . . ?
C39 C34 C35 117.3(9) . . ?
C39 C34 C32 120.9(9) . . ?
C35 C34 C32 121.8(9) . . ?
C36 C35 C34 121.3(10) . . ?
C37 C36 C35 120.0(10) . . ?
C36 C37 C38 121.0(10) . . ?
C37 C38 C39 119.3(10) . . ?
C34 C39 C38 121.0(10) . . ?
C30 C40 C41 115.2(7) . . ?
C46 C41 C42 119.5(8) . . ?
C46 C41 C40 119.9(7) . . ?
C42 C41 C40 120.6(7) . . ?
O5 C42 C43 120.8(7) . . ?
O5 C42 C41 121.2(7) . . ?
C43 C42 C41 118.0(7) . . ?
C44 C43 C42 120.6(7) . . ?
C44 C43 C53 121.2(7) . . ?
C42 C43 C53 118.3(7) . . ?
C43 C44 C45 122.2(8) . . ?
C44 C45 C46 116.4(8) . . ?
C44 C45 C47 122.7(8) . . ?
C46 C45 C47 120.8(7) . . ?
C41 C46 C45 123.1(8) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C45 121.0(6) . . ?
C52 C47 C45 118.8(6) . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
O6 C53 C43 107.5(6) . . ?
O6 C54 C1 108.5(6) . . ?
O9 C55 C56 108.5(8) . . ?
O10 C56 C55 111.6(9) . . ?
O10 C57 C58 119.0(14) . . ?
O11 C58 C57 115.4(11) . . ?
O11 C59 C60 111.4(10) . . ?
O12 C60 C59 107.0(10) . . ?
O12 C61 C62 114.7(11) . . ?
O13 C62 C61 111.0(11) . . ?
O13 C63 C64 110.2(9) . . ?
O14 C64 C63 108.5(9) . . ?
O14 C65 C66 112.6(10) . . ?
O15 C66 C65 107.6(9) . . ?
O15 C67 C68 107.4(9) . . ?
O16 C68 C67 106.8(8) . . ?
O16 C69 C70 112.3(10) . . ?
O17 C70 C69 106.9(9) . . ?
O17 C71 C72 110.6(9) . . ?
O18 C72 C71 108.3(9) . . ?
O18 C73 C74 113.4(9) . . ?
O9 C74 C73 108.8(9) . . ?
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
U O7 1.789(6) . ?
U O8 1.813(5) . ?
U O1 2.271(5) . ?
U O4 2.277(5) . ?
U O2 2.282(5) . ?
U O5 2.283(5) . ?
Ba O9 2.840(6) . ?
Ba O10 2.854(7) . ?
Ba O17 2.872(7) . ?
Ba O14 2.879(7) . ?
Ba O12 2.882(8) . ?
Ba O18 2.882(7) . ?
Ba O7 2.886(6) . ?
Ba O15 2.886(7) . ?
Ba O11 2.913(7) . ?
Ba O16 2.920(7) . ?
Ba O13 2.949(7) . ?
O1 C2 1.333(9) . ?
O2 C15 1.336(10) . ?
O3 C27 1.423(9) . ?
O3 C26 1.436(10) . ?
O4 C29 1.312(10) . ?
O5 C42 1.333(9) . ?
O6 C53 1.428(9) . ?
O6 C54 1.428(9) . ?
O9 C74 1.444(12) . ?
O9 C55 1.447(12) . ?
O10 C57 1.249(17) . ?
O10 C56 1.422(12) . ?
O11 C59 1.413(13) . ?
O11 C58 1.407(13) . ?
O12 C61 1.410(14) . ?
O12 C60 1.424(15) . ?
O13 C62 1.403(14) . ?
O13 C63 1.436(13) . ?
O14 C65 1.395(12) . ?
O14 C64 1.432(13) . ?
O15 C66 1.416(12) . ?
O15 C67 1.435(13) . ?
O16 C69 1.420(14) . ?
O16 C68 1.444(12) . ?
O17 C70 1.411(14) . ?
O17 C71 1.410(13) . ?
O18 C73 1.417(14) . ?
O18 C72 1.420(13) . ?
C1 C6 1.387(11) . ?
C1 C2 1.406(11) . ?
C1 C54 1.496(11) . ?
C2 C3 1.414(11) . ?
C3 C4 1.385(12) . ?
C3 C13 1.510(11) . ?
C4 C5 1.394(12) . ?
C5 C6 1.387(11) . ?
C5 C7 1.478(12) . ?
C7 C12 1.396(14) . ?
C7 C8 1.401(13) . ?
C8 C9 1.395(13) . ?
C9 C10 1.372(16) . ?
C10 C11 1.387(16) . ?
C11 C12 1.377(14) . ?
C13 C14 1.526(11) . ?
C14 C19 1.383(11) . ?
C14 C15 1.420(11) . ?
C15 C16 1.412(11) . ?
C16 C17 1.373(12) . ?
C16 C26 1.497(11) . ?
C17 C18 1.398(11) . ?
C18 C19 1.394(12) . ?
C18 C20 1.491(12) . ?
C20 C25 1.390(13) . ?
C20 C21 1.410(13) . ?
C21 C22 1.385(14) . ?
C22 C23 1.370(16) . ?
C23 C24 1.375(16) . ?
C24 C25 1.395(14) . ?
C27 C28 1.484(12) . ?
C28 C33 1.376(12) . ?
C28 C29 1.424(12) . ?
C29 C30 1.429(12) . ?
C30 C31 1.375(12) . ?
C30 C40 1.514(12) . ?
C31 C32 1.394(13) . ?
C32 C33 1.404(12) . ?
C32 C34 1.483(12) . ?
C34 C39 1.387(14) . ?
C34 C35 1.404(13) . ?
C35 C36 1.392(14) . ?
C36 C37 1.353(16) . ?
C37 C38 1.374(15) . ?
C38 C39 1.412(14) . ?
C40 C41 1.525(12) . ?
C41 C46 1.375(12) . ?
C41 C42 1.415(11) . ?
C42 C43 1.406(11) . ?
C43 C44 1.377(11) . ?
C43 C53 1.507(11) . ?
C44 C45 1.394(11) . ?
C45 C46 1.400(13) . ?
C45 C47 1.512(10) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C55 C56 1.476(15) . ?
C57 C58 1.50(2) . ?
C59 C60 1.523(18) . ?
C61 C62 1.50(2) . ?
C63 C64 1.496(16) . ?
C65 C66 1.524(16) . ?
C67 C68 1.490(15) . ?
C69 C70 1.509(18) . ?
C71 C72 1.490(16) . ?
C73 C74 1.537(16) . ?
