#------------------------------------------------------------------------------
#$Date: 2012-01-04 11:35:04 +0100 (Wed, 04 Jan 2012) $
#$Revision: 31985 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301121.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_4301121
loop_
_publ_author_name
'Th\'er\`ese Arliguie'
'Lotfi Belkhiri'
'Salah-Eddine Bouaoud'
'Pierre Thu\'ery'
'Claude Villiers'
'Abdou Boucekkine'
'Michel Ephritikhine'
_publ_section_title
;
Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and
[M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure,
and Density Functional Theory Investigation of the Covalent Contribution to
Metal-Borohydride Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              221
_journal_page_last               230
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H60 B3 S7 U'
_chemical_formula_weight         1035.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.465(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9685(12)
_cell_length_b                   12.0218(9)
_cell_length_c                   20.6526(14)
_cell_measurement_reflns_used    33742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.79
_cell_volume                     4453.1(5)
_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, 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_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33742
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark red'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0611
_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/[\s^2^(Fo^2^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5064
_reflns_number_total             8408
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    ic801685v_si_002_6.cif
_[local]_cod_data_source_block   7.C~4~H~8~S
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_database_code               4301121
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.34880(2) 0.76590(3) 1.019747(19) 0.03754(13) Uani 1 1 d . . .
B1 B 0.4219(8) 0.6473(14) 1.1087(7) 0.074(5) Uani 1 1 d . . .
H1 H 0.3821 0.7250 1.1315 0.088 Uiso 1 1 d R . .
H2 H 0.4635 0.7001 1.0755 0.088 Uiso 1 1 d R . .
H3 H 0.3801 0.6020 1.0657 0.088 Uiso 1 1 d R . .
H4 H 0.4614 0.6120 1.1464 0.088 Uiso 1 1 d R . .
B2 B 0.3530(8) 0.9580(12) 1.0783(7) 0.066(4) Uani 1 1 d . . .
H5 H 0.2989 0.9195 1.0923 0.079 Uiso 1 1 d R . .
H6 H 0.3570 0.9523 1.0358 0.079 Uiso 1 1 d R . .
H7 H 0.3996 0.9010 1.1107 0.079 Uiso 1 1 d R . .
H8 H 0.3569 1.0391 1.1023 0.079 Uiso 1 1 d R . .
S1 S 0.19251(15) 0.8654(2) 0.98878(14) 0.0458(7) Uani 1 1 d . . .
S2 S 0.31570(14) 0.8317(2) 0.87784(13) 0.0379(6) Uani 1 1 d . . .
S3 S 0.48167(14) 0.8700(2) 0.95587(13) 0.0402(6) Uani 1 1 d . . .
S4 S 0.44976(15) 0.6086(2) 0.94938(13) 0.0413(6) Uani 1 1 d . . .
S5 S 0.25941(15) 0.5906(2) 0.94542(14) 0.0434(6) Uani 1 1 d . . .
S6 S 0.22506(17) 0.6529(3) 1.09494(15) 0.0531(8) Uani 1 1 d . . .
C1 C 0.1695(6) 0.8648(9) 0.9022(5) 0.048(3) Uani 1 1 d . . .
H1A H 0.1617 0.7891 0.8872 0.057 Uiso 1 1 calc R . .
H1B H 0.1239 0.9064 0.8926 0.057 Uiso 1 1 calc R . .
C2 C 0.2325(5) 0.9169(9) 0.8681(5) 0.044(3) Uani 1 1 d . . .
H2A H 0.2428 0.9904 0.8859 0.053 Uiso 1 1 calc R . .
H2B H 0.2181 0.9251 0.8224 0.053 Uiso 1 1 calc R . .
C3 C 0.3859(6) 0.9244(8) 0.8471(5) 0.039(2) Uani 1 1 d . . .
H3A H 0.4146 0.8840 0.8165 0.047 Uiso 1 1 calc R . .
H3B H 0.3611 0.9856 0.8241 0.047 Uiso 1 1 calc R . .
C4 C 0.4385(6) 0.9706(8) 0.9006(5) 0.041(2) Uani 1 1 d . . .
H4A H 0.4111 1.0233 0.9256 0.050 Uiso 1 1 calc R . .
H4B H 0.4776 1.0116 0.8807 0.050 Uiso 1 1 calc R . .
C5 C 0.5260(5) 0.7768(8) 0.9005(5) 0.038(2) Uani 1 1 d . . .
H5A H 0.5393 0.8194 0.8631 0.046 Uiso 1 1 calc R . .
H5B H 0.5719 0.7494 0.9220 0.046 Uiso 1 1 calc R . .
C6 C 0.4794(5) 0.6766(8) 0.8766(5) 0.041(2) Uani 1 1 d . . .
H6A H 0.5090 0.6264 0.8519 0.050 Uiso 1 1 calc R . .
H6B H 0.4365 0.7007 0.8494 0.050 Uiso 1 1 calc R . .
C7 C 0.3954(6) 0.4921(8) 0.9187(5) 0.044(3) Uani 1 1 d . . .
H7A H 0.4226 0.4556 0.8856 0.053 Uiso 1 1 calc R . .
H7B H 0.3910 0.4393 0.9538 0.053 Uiso 1 1 calc R . .
C8 C 0.3191(5) 0.5186(8) 0.8908(5) 0.042(2) Uani 1 1 d . . .
H8A H 0.2949 0.4497 0.8770 0.050 Uiso 1 1 calc R . .
H8B H 0.3235 0.5642 0.8525 0.050 Uiso 1 1 calc R . .
C9 C 0.2428(8) 0.4827(10) 1.0044(6) 0.067(4) Uani 1 1 d . . .
H9A H 0.2205 0.4183 0.9826 0.080 Uiso 1 1 calc R . .
H9B H 0.2897 0.4599 1.0261 0.080 Uiso 1 1 calc R . .
C10 C 0.1906(7) 0.5275(10) 1.0541(6) 0.057(3) Uani 1 1 d . . .
H10A H 0.1834 0.4704 1.0863 0.069 Uiso 1 1 calc R . .
H10B H 0.1424 0.5432 1.0323 0.069 Uiso 1 1 calc R . .
C11 C 0.1421(6) 0.7376(10) 1.0857(6) 0.057(3) Uani 1 1 d . . .
H11A H 0.1008 0.6959 1.1017 0.068 Uiso 1 1 calc R . .
H11B H 0.1493 0.8031 1.1128 0.068 Uiso 1 1 calc R . .
C12 C 0.1205(6) 0.7755(11) 1.0164(6) 0.061(3) Uani 1 1 d . . .
H12A H 0.0734 0.8152 1.0153 0.073 Uiso 1 1 calc R . .
H12B H 0.1146 0.7114 0.9881 0.073 Uiso 1 1 calc R . .
B3 B 0.1009(7) 0.2462(9) 0.8636(6) 0.045(3) Uani 1 1 d . . .
C13 C 0.0777(5) 0.2500(8) 0.9408(5) 0.043(2) Uani 1 1 d . . .
C14 C 0.0835(7) 0.1506(9) 0.9778(6) 0.053(3) Uani 1 1 d . . .
H14 H 0.0969 0.0846 0.9581 0.064 Uiso 1 1 calc R . .
C15 C 0.0692(6) 0.1512(9) 1.0435(5) 0.051(3) Uani 1 1 d . . .
H15 H 0.0735 0.0853 1.0671 0.061 Uiso 1 1 calc R . .
C16 C 0.0489(6) 0.2472(9) 1.0743(5) 0.049(3) Uani 1 1 d . . .
H16 H 0.0397 0.2466 1.1181 0.058 Uiso 1 1 calc R . .
C17 C 0.0423(6) 0.3446(9) 1.0387(5) 0.047(3) Uani 1 1 d . . .
H17 H 0.0283 0.4099 1.0588 0.056 Uiso 1 1 calc R . .
C18 C 0.0564(5) 0.3460(9) 0.9738(5) 0.040(2) Uani 1 1 d . . .
H18 H 0.0517 0.4127 0.9511 0.048 Uiso 1 1 calc R . .
C19 C 0.0668(6) 0.1319(8) 0.8298(5) 0.042(3) Uani 1 1 d . . .
C20 C -0.0017(7) 0.0880(10) 0.8436(6) 0.058(3) Uani 1 1 d . . .
H20 H -0.0292 0.1244 0.8739 0.070 Uiso 1 1 calc R . .
C21 C -0.0318(7) -0.0087(10) 0.8144(6) 0.060(3) Uani 1 1 d . . .
H21 H -0.0785 -0.0336 0.8250 0.073 Uiso 1 1 calc R . .
C22 C 0.0061(9) -0.0653(10) 0.7713(6) 0.066(4) Uani 1 1 d . . .
H22 H -0.0138 -0.1303 0.7529 0.079 Uiso 1 1 calc R . .
C23 C 0.0728(8) -0.0281(10) 0.7546(6) 0.061(3) Uani 1 1 d . . .
H23 H 0.0989 -0.0663 0.7240 0.073 Uiso 1 1 calc R . .
C24 C 0.1031(6) 0.0698(9) 0.7842(5) 0.046(3) Uani 1 1 d . . .
H24 H 0.1497 0.0938 0.7725 0.055 Uiso 1 1 calc R . .
C25 C 0.0632(6) 0.3555(9) 0.8255(5) 0.041(3) Uani 1 1 d . . .
C26 C 0.0978(6) 0.4610(8) 0.8301(5) 0.042(3) Uani 1 1 d . . .
H26 H 0.1441 0.4674 0.8525 0.050 Uiso 1 1 calc R . .
C27 C 0.0648(7) 0.5559(9) 0.8021(6) 0.052(3) Uani 1 1 d . . .
H27 H 0.0889 0.6241 0.8066 0.062 Uiso 1 1 calc R . .
C28 C -0.0022(7) 0.5496(9) 0.7685(5) 0.051(3) Uani 1 1 d . . .
H28 H -0.0239 0.6135 0.7504 0.061 Uiso 1 1 calc R . .
C29 C -0.0392(6) 0.4462(10) 0.7608(6) 0.054(3) Uani 1 1 d . . .
H29 H -0.0849 0.4411 0.7374 0.065 Uiso 1 1 calc R . .
C30 C -0.0052(6) 0.3509(9) 0.7895(5) 0.045(3) Uani 1 1 d . . .
H30 H -0.0292 0.2827 0.7842 0.053 Uiso 1 1 calc R . .
C31 C 0.1929(6) 0.2472(8) 0.8620(5) 0.043(2) Uani 1 1 d . . .
C32 C 0.2424(6) 0.2230(8) 0.9149(5) 0.042(2) Uani 1 1 d . . .
H32 H 0.2230 0.2119 0.9551 0.050 Uiso 1 1 calc R . .
C33 C 0.3186(6) 0.2146(8) 0.9107(7) 0.054(3) Uani 1 1 d . . .
H33 H 0.3491 0.2001 0.9477 0.065 Uiso 1 1 calc R . .
C34 C 0.3496(6) 0.2277(9) 0.8515(6) 0.054(3) Uani 1 1 d . . .
H34 H 0.4007 0.2204 0.8477 0.065 Uiso 1 1 calc R . .
C35 C 0.3022(6) 0.2520(8) 0.7979(6) 0.050(3) Uani 1 1 d . . .
H35 H 0.3219 0.2617 0.7577 0.060 Uiso 1 1 calc R . .
C36 C 0.2263(6) 0.2619(9) 0.8034(5) 0.049(3) Uani 1 1 d . . .
H36 H 0.1963 0.2792 0.7665 0.058 Uiso 1 1 calc R . .
S7 S 0.1858(3) 0.8382(4) 0.3408(3) 0.1127(16) Uani 1 1 d U . .
C37 C 0.2147(9) 0.9136(14) 0.2716(9) 0.108(6) Uani 1 1 d DU . .
H37A H 0.1792 0.9036 0.2348 0.130 Uiso 1 1 calc R . .
H37B H 0.2191 0.9923 0.2812 0.130 Uiso 1 1 calc R . .
C38 C 0.2880(10) 0.8661(14) 0.2578(10) 0.138(7) Uani 1 1 d DU . .
H38A H 0.2942 0.8712 0.2116 0.165 Uiso 1 1 calc R . .
H38B H 0.3269 0.9106 0.2798 0.165 Uiso 1 1 calc R . .
C39 C 0.2977(11) 0.7496(13) 0.2782(8) 0.118(6) Uani 1 1 d DU . .
H39A H 0.3502 0.7341 0.2874 0.142 Uiso 1 1 calc R . .
H39B H 0.2794 0.7008 0.2434 0.142 Uiso 1 1 calc R . .
C40 C 0.2563(10) 0.7279(14) 0.3370(8) 0.108(6) Uani 1 1 d DU . .
H40A H 0.2900 0.7295 0.3754 0.130 Uiso 1 1 calc R . .
H40B H 0.2325 0.6555 0.3341 0.130 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U 0.03567(19) 0.0411(2) 0.0358(2) -0.0024(2) 0.00225(14) -0.0006(2)
B1 0.063(10) 0.113(14) 0.045(9) 0.014(9) 0.008(7) 0.041(10)
B2 0.077(10) 0.072(10) 0.051(9) -0.030(8) 0.022(8) -0.030(9)
S1 0.0421(15) 0.0481(17) 0.0471(17) -0.0057(13) 0.0017(13) 0.0035(13)
S2 0.0380(13) 0.0346(14) 0.0411(15) 0.0015(11) 0.0029(12) -0.0023(11)
S3 0.0372(13) 0.0407(15) 0.0426(16) -0.0052(12) 0.0015(12) -0.0034(12)
S4 0.0426(14) 0.0374(15) 0.0437(16) 0.0020(12) 0.0024(12) 0.0020(12)
S5 0.0416(14) 0.0377(15) 0.0518(17) -0.0062(12) 0.0101(13) -0.0043(12)
S6 0.0575(18) 0.0548(18) 0.0486(18) -0.0033(14) 0.0171(15) -0.0043(15)
C1 0.045(6) 0.046(7) 0.054(7) -0.002(5) 0.010(5) 0.011(5)
C2 0.042(6) 0.045(6) 0.044(6) 0.003(5) -0.004(5) 0.000(5)
C3 0.048(6) 0.039(6) 0.031(5) 0.007(4) 0.009(5) -0.006(5)
C4 0.053(6) 0.030(5) 0.041(6) -0.003(4) 0.003(5) -0.005(5)
C5 0.031(5) 0.041(6) 0.043(6) -0.009(5) 0.002(4) 0.001(5)
C6 0.032(5) 0.041(6) 0.052(7) -0.005(5) 0.008(5) 0.004(5)
C7 0.049(6) 0.032(6) 0.052(7) 0.004(5) 0.008(5) 0.007(5)
C8 0.041(6) 0.037(6) 0.048(7) 0.000(5) 0.008(5) 0.002(5)
C9 0.092(10) 0.049(7) 0.063(8) 0.002(6) 0.029(8) -0.021(7)
C10 0.064(8) 0.063(8) 0.048(7) -0.007(6) 0.016(6) -0.023(6)
C11 0.049(6) 0.060(8) 0.063(7) -0.010(6) 0.020(6) 0.002(6)
C12 0.043(6) 0.082(9) 0.060(7) -0.019(7) 0.019(6) 0.002(6)
B3 0.056(7) 0.031(7) 0.050(7) 0.002(6) 0.003(6) 0.004(6)
C13 0.041(5) 0.034(6) 0.055(6) -0.002(5) 0.004(5) 0.008(5)
C14 0.072(8) 0.035(6) 0.054(8) 0.005(5) 0.016(6) 0.026(6)
C15 0.061(7) 0.041(7) 0.051(7) 0.016(6) 0.004(6) 0.012(6)
C16 0.053(6) 0.048(7) 0.044(6) 0.004(6) 0.007(5) 0.005(6)
C17 0.042(6) 0.047(7) 0.052(7) -0.003(5) 0.009(5) 0.006(5)
C18 0.037(5) 0.045(6) 0.037(6) 0.003(5) 0.011(5) -0.005(5)
C19 0.049(6) 0.038(6) 0.040(6) 0.017(5) 0.003(5) 0.014(5)
C20 0.068(8) 0.050(7) 0.059(8) 0.008(6) 0.017(7) 0.005(6)
C21 0.064(8) 0.054(8) 0.062(9) 0.012(7) -0.006(7) -0.013(7)
C22 0.117(12) 0.040(7) 0.040(7) 0.008(5) 0.006(8) -0.009(8)
C23 0.075(9) 0.058(8) 0.047(8) -0.016(6) -0.013(7) -0.003(7)
C24 0.049(6) 0.055(7) 0.033(6) 0.004(5) -0.001(5) 0.011(5)
C25 0.044(6) 0.045(6) 0.036(6) 0.000(5) 0.014(5) 0.008(5)
C26 0.051(6) 0.034(6) 0.041(6) 0.004(5) 0.008(5) -0.002(5)
C27 0.066(8) 0.032(6) 0.060(8) 0.001(5) 0.023(7) 0.009(6)
C28 0.066(8) 0.040(7) 0.048(7) 0.007(5) 0.021(6) 0.024(6)
C29 0.043(6) 0.061(8) 0.059(8) 0.005(6) 0.001(6) 0.006(6)
C30 0.047(6) 0.044(6) 0.044(6) 0.001(5) 0.013(5) 0.009(5)
C31 0.048(6) 0.029(6) 0.055(6) -0.001(5) 0.015(5) 0.002(5)
C32 0.049(6) 0.031(5) 0.046(6) 0.002(5) 0.005(5) 0.012(5)
C33 0.047(6) 0.029(6) 0.087(9) -0.009(6) 0.000(6) 0.005(5)
C34 0.041(6) 0.044(6) 0.078(8) -0.001(6) 0.007(6) 0.007(5)
C35 0.054(6) 0.033(6) 0.065(7) -0.002(5) 0.020(6) 0.009(5)
C36 0.049(6) 0.046(6) 0.053(6) -0.001(5) 0.012(5) 0.004(5)
S7 0.085(3) 0.127(3) 0.130(3) -0.001(3) 0.036(3) -0.015(2)
C37 0.106(7) 0.106(7) 0.112(7) 0.007(5) -0.001(5) 0.001(5)
C38 0.141(9) 0.141(9) 0.132(9) 0.000(5) 0.019(5) -0.004(5)
C39 0.118(7) 0.122(7) 0.114(7) -0.008(5) 0.008(5) 0.004(5)
C40 0.107(7) 0.106(7) 0.111(7) 0.007(5) 0.004(5) -0.005(5)
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 H3 2.2441 . ?
U H6 2.2688 . ?
U H1 2.3992 . ?
U H2 2.4323 . ?
U H5 2.5730 . ?
U B2 2.605(13) . ?
U H7 2.6062 . ?
U B1 2.616(14) . ?
U S5 3.013(3) . ?
U S4 3.050(3) . ?
U S2 3.059(3) . ?
U S3 3.064(3) . ?
U S1 3.084(3) . ?
U S6 3.101(3) . ?
S1 C12 1.805(12) . ?
S1 C1 1.810(11) . ?
S2 C2 1.814(10) . ?
S2 C3 1.825(9) . ?
S3 C4 1.806(10) . ?
S3 C5 1.818(9) . ?
S4 C7 1.800(11) . ?
S4 C6 1.819(10) . ?
S5 C9 1.816(11) . ?
S5 C8 1.822(10) . ?
S6 C11 1.806(11) . ?
S6 C10 1.818(11) . ?
C1 C2 1.504(14) . ?
C3 C4 1.515(13) . ?
C5 C6 1.531(13) . ?
C7 C8 1.490(14) . ?
C9 C10 1.531(15) . ?
C11 C12 1.529(16) . ?
B3 C19 1.644(16) . ?
B3 C31 1.654(16) . ?
B3 C25 1.654(15) . ?
B3 C13 1.674(16) . ?
C13 C18 1.404(13) . ?
C13 C14 1.417(13) . ?
C14 C15 1.398(14) . ?
C15 C16 1.377(14) . ?
C16 C17 1.383(14) . ?
C17 C18 1.380(14) . ?
C19 C20 1.385(15) . ?
C19 C24 1.396(14) . ?
C20 C21 1.403(16) . ?
C21 C22 1.338(17) . ?
C22 C23 1.345(18) . ?
C23 C24 1.420(15) . ?
C25 C30 1.400(14) . ?
C25 C26 1.413(14) . ?
C26 C27 1.395(14) . ?
C27 C28 1.354(16) . ?
C28 C29 1.414(16) . ?
C29 C30 1.411(15) . ?
C31 C36 1.394(14) . ?
C31 C32 1.397(14) . ?
C32 C33 1.380(14) . ?
C33 C34 1.384(16) . ?
C34 C35 1.385(16) . ?
C35 C36 1.381(14) . ?
S7 C37 1.795(17) . ?
S7 C40 1.838(17) . ?
C37 C38 1.48(2) . ?
C38 C39 1.47(2) . ?
C39 C40 1.49(2) . ?
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
H3 U H1 51.1 . . ?
H3 U H2 48.0 . . ?
H1 U H2 47.4 . . ?
H6 U H5 39.5 . . ?
H6 U H7 42.5 . . ?
H5 U H7 41.6 . . ?
B2 U B1 99.1(5) . . ?
S5 U S4 68.75(7) . . ?
S5 U S2 68.04(7) . . ?
S4 U S2 77.91(7) . . ?
S5 U S3 118.14(7) . . ?
S4 U S3 63.05(7) . . ?
S2 U S3 66.00(7) . . ?
S5 U S1 73.44(7) . . ?
S4 U S1 134.61(7) . . ?
S2 U S1 65.11(7) . . ?
S3 U S1 118.41(7) . . ?
S5 U S6 64.69(8) . . ?
S4 U S6 115.60(8) . . ?
S2 U S6 119.29(8) . . ?
S3 U S6 174.52(8) . . ?
S1 U S6 66.56(8) . . ?
C12 S1 C1 100.7(5) . . ?
C2 S2 C3 101.5(5) . . ?
C4 S3 C5 101.7(5) . . ?
C7 S4 C6 103.8(5) . . ?
C9 S5 C8 101.7(5) . . ?
C11 S6 C10 99.4(6) . . ?
C2 C1 S1 109.1(8) . . ?
C1 C2 S2 110.5(7) . . ?
C4 C3 S2 112.6(7) . . ?
C3 C4 S3 116.1(7) . . ?
C6 C5 S3 115.9(6) . . ?
C5 C6 S4 105.6(7) . . ?
C8 C7 S4 115.9(7) . . ?
C7 C8 S5 115.1(8) . . ?
C10 C9 S5 109.3(9) . . ?
C9 C10 S6 113.4(8) . . ?
C12 C11 S6 115.4(7) . . ?
C11 C12 S1 109.1(8) . . ?
C19 B3 C31 110.2(8) . . ?
C19 B3 C25 109.3(9) . . ?
C31 B3 C25 111.5(9) . . ?
C19 B3 C13 108.6(8) . . ?
C31 B3 C13 109.0(9) . . ?
C25 B3 C13 108.3(8) . . ?
C18 C13 C14 116.4(10) . . ?
C18 C13 B3 125.1(9) . . ?
C14 C13 B3 118.4(9) . . ?
C15 C14 C13 120.5(10) . . ?
C16 C15 C14 121.4(10) . . ?
C15 C16 C17 118.8(10) . . ?
C18 C17 C16 120.7(10) . . ?
C17 C18 C13 122.2(10) . . ?
C20 C19 C24 113.1(11) . . ?
C20 C19 B3 123.1(10) . . ?
C24 C19 B3 123.8(10) . . ?
C19 C20 C21 123.5(12) . . ?
C22 C21 C20 120.6(13) . . ?
C21 C22 C23 119.9(13) . . ?
C22 C23 C24 119.4(12) . . ?
C19 C24 C23 123.4(11) . . ?
C30 C25 C26 116.1(10) . . ?
C30 C25 B3 122.9(10) . . ?
C26 C25 B3 121.0(10) . . ?
C27 C26 C25 122.1(11) . . ?
C28 C27 C26 120.7(11) . . ?
C27 C28 C29 120.2(10) . . ?
C30 C29 C28 118.6(11) . . ?
C25 C30 C29 122.3(11) . . ?
C36 C31 C32 114.7(9) . . ?
C36 C31 B3 120.1(10) . . ?
C32 C31 B3 124.9(9) . . ?
C33 C32 C31 123.6(10) . . ?
C32 C33 C34 120.1(11) . . ?
C33 C34 C35 117.9(10) . . ?
C36 C35 C34 121.0(10) . . ?
C35 C36 C31 122.6(11) . . ?
C37 S7 C40 95.6(7) . . ?
C38 C37 S7 105.2(12) . . ?
C39 C38 C37 113.8(15) . . ?
C38 C39 C40 110.2(14) . . ?
C39 C40 S7 106.8(12) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 S1 C1 C2 -168.7(8) . . . . ?
S1 C1 C2 S2 66.0(9) . . . . ?
C3 S2 C2 C1 -169.3(7) . . . . ?
C2 S2 C3 C4 107.4(8) . . . . ?
S2 C3 C4 S3 51.3(10) . . . . ?
C5 S3 C4 C3 55.6(8) . . . . ?
C4 S3 C5 C6 -91.8(8) . . . . ?
S3 C5 C6 S4 -53.1(9) . . . . ?
C7 S4 C6 C5 179.9(6) . . . . ?
C6 S4 C7 C8 -75.9(9) . . . . ?
S4 C7 C8 S5 -56.8(10) . . . . ?
C9 S5 C8 C7 -69.3(9) . . . . ?
C8 S5 C9 C10 -178.2(8) . . . . ?
S5 C9 C10 S6 -56.5(11) . . . . ?
C11 S6 C10 C9 131.4(10) . . . . ?
C10 S6 C11 C12 -69.2(10) . . . . ?
S6 C11 C12 S1 -64.1(10) . . . . ?
C1 S1 C12 C11 163.9(8) . . . . ?