#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301121.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
'Thérèse Arliguie'
'Lotfi Belkhiri'
'Salah-Eddine Bouaoud'
'Pierre Thuéry'
'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_paper_doi               10.1021/ic801685v
_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       'φ 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/[σ²(Fo²)+(0.0527P)²] where P=(Fo²+2Fc²)/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)
_cod_data_source_file            ic801685v_si_002_6.cif
_cod_data_source_block           7.C~4~H~8~S
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301121
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_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_
_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_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_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) . . . . ?
