#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515592.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_1515592
loop_
_publ_author_name
'Lam, Oanh P.'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Activation of elemental S, Se and Te with uranium(iii): bridging U--E--U
 (E = S, Se) and diamond-core complexes U--(E)2--U (E = O, S, Se, Te)
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1538
_journal_paper_doi               10.1039/c1sc00151e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C102 H156 N6 O6 S U2, 3(C6 H6), 2(C6 H14)'
_chemical_formula_sum            'C132 H202 N6 O6 S U2'
_chemical_formula_weight         2477.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.249(2)
_cell_length_b                   17.249(2)
_cell_length_c                   81.989(16)
_cell_measurement_reflns_used    8097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     21126(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1414
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_limit_l_min       -105
_diffrn_reflns_number            55998
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7704
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.413
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²+36.7880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2967
_reflns_number_total             5180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00151e.txt
_cod_data_source_block           plf15
_cod_original_cell_volume        21127(6)
_cod_original_sg_symbol_Hall     -R32"c
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               1515592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.6667 0.3333 0.364943(4) 0.01766(12) Uani 1 3 d S
S1 S 0.6667 0.3333 0.3333 0.0222(7) Uani 1 6 d S
O1 O 0.7426(4) 0.2622(4) 0.36295(5) 0.0269(9) Uani 1 1 d .
N1 N 0.7758(4) 0.4039(3) 0.39033(7) 0.0189(14) Uani 1 1 d .
C1 C 0.7868(5) 0.3300(5) 0.39759(9) 0.0274(18) Uani 1 1 d .
H1A H 0.8284 0.3537 0.4070 0.033 Uiso 1 1 calc R
H1B H 0.8134 0.3082 0.3894 0.033 Uiso 1 1 calc R
C2 C 0.6981(4) 0.2527(5) 0.40323(8) 0.0253(18) Uani 1 1 d .
H2A H 0.7061 0.2015 0.4062 0.030 Uiso 1 1 calc R
H2B H 0.6781 0.2708 0.4131 0.030 Uiso 1 1 calc R
C3 C 0.6052(5) 0.1373(5) 0.38273(9) 0.0298(17) Uani 1 1 d .
H3A H 0.5692 0.0892 0.3906 0.036 Uiso 1 1 calc R
H3B H 0.5666 0.1283 0.3732 0.036 Uiso 1 1 calc R
C4 C 0.6809(5) 0.1260(5) 0.37734(8) 0.0264(17) Uani 1 1 d .
C5 C 0.7449(5) 0.1869(5) 0.36653(8) 0.0244(16) Uani 1 1 d .
C6 C 0.8094(6) 0.1679(6) 0.35969(8) 0.033(2) Uani 1 1 d .
C7 C 0.8070(6) 0.0900(6) 0.36447(10) 0.042(2) Uani 1 1 d .
H7 H 0.8493 0.0766 0.3598 0.050 Uiso 1 1 calc R
C8 C 0.7472(7) 0.0306(6) 0.37557(10) 0.045(2) Uani 1 1 d .
C9 C 0.6837(6) 0.0495(5) 0.38195(9) 0.039(2) Uani 1 1 d .
H9 H 0.6413 0.0094 0.3896 0.046 Uiso 1 1 calc R
C10 C 0.8803(5) 0.2323(6) 0.34755(9) 0.0341(19) Uani 1 1 d .
C11 C 0.9443(5) 0.3210(6) 0.35632(9) 0.041(2) Uani 1 1 d .
H11A H 0.9923 0.3604 0.3489 0.061 Uiso 1 1 calc R
H11B H 0.9701 0.3085 0.3659 0.061 Uiso 1 1 calc R
H11C H 0.9109 0.3504 0.3598 0.061 Uiso 1 1 calc R
C12 C 0.8374(5) 0.2518(5) 0.33280(9) 0.0337(19) Uani 1 1 d .
H12A H 0.8845 0.2969 0.3258 0.051 Uiso 1 1 calc R
H12B H 0.7985 0.2743 0.3366 0.051 Uiso 1 1 calc R
H12C H 0.8019 0.1966 0.3266 0.051 Uiso 1 1 calc R
C13 C 0.9399(6) 0.1967(7) 0.34072(10) 0.053(3) Uani 1 1 d .
H13A H 0.9818 0.2393 0.3327 0.079 Uiso 1 1 calc R
H13B H 0.9023 0.1387 0.3354 0.079 Uiso 1 1 calc R
H13C H 0.9736 0.1896 0.3497 0.079 Uiso 1 1 calc R
C14 C 0.7475(8) -0.0562(7) 0.38045(12) 0.059(3) Uani 1 1 d .
C15 C 0.7060(8) -0.0892(7) 0.39716(13) 0.076(3) Uani 1 1 d U
H15A H 0.7312 -0.0390 0.4049 0.114 Uiso 1 1 calc R
H15B H 0.7189 -0.1354 0.4009 0.114 Uiso 1 1 calc R
H15C H 0.6410 -0.1143 0.3965 0.114 Uiso 1 1 calc R
C16 C 0.6996(10) -0.1239(8) 0.36765(15) 0.099(4) Uani 1 1 d U
H16A H 0.7225 -0.0974 0.3569 0.148 Uiso 1 1 calc R
H16B H 0.6355 -0.1445 0.3683 0.148 Uiso 1 1 calc R
H16C H 0.7091 -0.1748 0.3693 0.148 Uiso 1 1 calc R
C17 C 0.8405(9) -0.0396(9) 0.38191(16) 0.099(4) Uani 1 1 d U
H17A H 0.8763 0.0145 0.3884 0.149 Uiso 1 1 calc R
H17B H 0.8669 -0.0314 0.3710 0.149 Uiso 1 1 calc R
H17C H 0.8396 -0.0908 0.3873 0.149 Uiso 1 1 calc R
C101 C 0.8547(8) 0.1880(8) 0.4167 0.082(6) Uani 1 2 d S
H101 H 0.7996 0.1329 0.4167 0.098 Uiso 1 2 calc SR
C102 C 0.9068(10) 0.2195(9) 0.40252(12) 0.071(4) Uani 1 1 d .
H102 H 0.8868 0.1853 0.3928 0.085 Uiso 1 1 calc R
C103 C 0.9849(7) 0.2977(8) 0.40255(12) 0.063(3) Uani 1 1 d .
H103 H 1.0199 0.3189 0.3929 0.076 Uiso 1 1 calc R
C104 C 1.0127(9) 0.3460(9) 0.4167 0.053(4) Uani 1 2 d S
H104 H 1.0678 0.4011 0.4167 0.063 Uiso 1 2 calc SR
C201 C 0.3333 0.6667 0.3267 0.104(6) Uani 1 3 d SU
C202 C 0.2900 0.5988 0.3402 0.099(7) Uani 0.33 1 d PU
C203 C 0.2548 0.6332 0.3548 0.102(7) Uani 0.33 1 d PU
C204 C 0.2099 0.5759 0.3671 0.101(7) Uani 0.33 1 d PU
C205 C 0.1697 0.6236 0.3787 0.109(8) Uani 0.33 1 d PU
C206 C 0.1389 0.5691 0.3946 0.090(8) Uani 0.33 1 d PU
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'
N N 0.0061 0.0033 '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'
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
O1 U1 O1 119.46(3) 3_665 .
O1 U1 O1 119.46(3) 3_665 2_655
O1 U1 O1 119.46(3) . 2_655
O1 U1 S1 85.75(10) 3_665 .
O1 U1 S1 85.75(10) . .
O1 U1 S1 85.75(10) 2_655 .
O1 U1 N1 132.18(16) 3_665 .
O1 U1 N1 80.25(16) . .
O1 U1 N1 70.85(16) 2_655 .
S1 U1 N1 141.54(13) . .
O1 U1 N1 70.85(16) 3_665 2_655
O1 U1 N1 132.18(16) . 2_655
O1 U1 N1 80.24(16) 2_655 2_655
S1 U1 N1 141.54(12) . 2_655
N1 U1 N1 65.2(2) . 2_655
O1 U1 N1 80.24(16) 3_665 3_665
O1 U1 N1 70.85(16) . 3_665
O1 U1 N1 132.18(16) 2_655 3_665
S1 U1 N1 141.54(12) . 3_665
N1 U1 N1 65.2(2) . 3_665
N1 U1 N1 65.2(2) 2_655 3_665
U1 S1 U1 180.0 . 31_655
C5 O1 U1 146.1(5) . .
C3 N1 C2 113.2(5) 2_655 2_655
C3 N1 C1 106.8(5) 2_655 .
C2 N1 C1 109.8(5) 2_655 .
C3 N1 U1 103.5(4) 2_655 .
C2 N1 U1 116.5(4) 2_655 .
C1 N1 U1 106.4(4) . .
N1 C1 C2 111.6(6) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N1 C2 C1 111.7(6) 3_665 .
N1 C2 H2A 109.3 3_665 .
C1 C2 H2A 109.3 . .
N1 C2 H2B 109.3 3_665 .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C4 C3 N1 116.9(6) . 3_665
C4 C3 H3A 108.1 . .
N1 C3 H3A 108.1 3_665 .
C4 C3 H3B 108.1 . .
N1 C3 H3B 108.1 3_665 .
H3A C3 H3B 107.3 . .
C5 C4 C9 119.6(7) . .
C5 C4 C3 120.6(7) . .
C9 C4 C3 119.5(7) . .
O1 C5 C4 117.9(7) . .
O1 C5 C6 122.6(7) . .
C4 C5 C6 119.5(7) . .
C7 C6 C5 117.8(8) . .
C7 C6 C10 120.8(7) . .
C5 C6 C10 121.4(7) . .
C8 C7 C6 124.0(8) . .
C8 C7 H7 118.0 . .
C6 C7 H7 118.0 . .
C7 C8 C9 117.4(8) . .
C7 C8 C14 121.7(8) . .
C9 C8 C14 120.8(9) . .
C8 C9 C4 121.5(8) . .
C8 C9 H9 119.2 . .
C4 C9 H9 119.2 . .
C6 C10 C12 111.8(6) . .
C6 C10 C13 113.3(7) . .
C12 C10 C13 106.9(6) . .
C6 C10 C11 109.3(7) . .
C12 C10 C11 109.4(7) . .
C13 C10 C11 105.9(7) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C14 C17 109.4(10) . .
C16 C14 C15 111.8(10) . .
C17 C14 C15 105.2(9) . .
C16 C14 C8 108.0(8) . .
C17 C14 C8 111.0(9) . .
C15 C14 C8 111.4(8) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C102 C101 C102 118.0(15) . 10_545
C102 C101 H101 121.0 . .
C102 C101 H101 121.0 10_545 .
C103 C102 C101 120.9(11) . .
C103 C102 H102 119.6 . .
C101 C102 H102 119.6 . .
C102 C103 C104 118.9(11) . .
C102 C103 H103 120.6 . .
C104 C103 H103 120.6 . .
C103 C104 C103 122.5(15) . 10_545
C103 C104 H104 118.8 . .
C103 C104 H104 118.8 10_545 .
C202 C201 C202 72.202(11) . 2_665
C202 C201 C202 72.204(11) . 3_565
C202 C201 C202 72.199(11) 2_665 3_565
C201 C202 C203 113.426(10) . .
C201 C202 C203 108.283(11) . 2_665
C203 C202 C203 77.204(13) . 2_665
C201 C202 C202 53.900(5) . 2_665
C203 C202 C202 96.208(1) . 2_665
C203 C202 C202 54.479(5) 2_665 2_665
C201 C202 C202 53.902(5) . 3_565
C203 C202 C202 59.630(5) . 3_565
C203 C202 C202 92.9 2_665 3_565
C202 C202 C202 60.0 2_665 3_565
C204 C203 C202 118.552(10) . .
C204 C203 C202 175.5 . 3_565
C202 C203 C202 65.898(10) . 3_565
C204 C203 C203 98.845(1) . 2_665
C202 C203 C203 53.497(6) . 2_665
C202 C203 C203 84.163(1) 3_565 2_665
C204 C203 C203 129.595(7) . 3_565
C202 C203 C203 86.6 . 3_565
C202 C203 C203 49.307(7) 3_565 3_565
C203 C203 C203 60.0 2_665 3_565
C203 C204 C205 107.540(9) . .
C206 C205 C204 106.933(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.203(4) 3_665
U1 O1 2.203(4) .
U1 O1 2.203(4) 2_655
U1 S1 2.5917(6) .
U1 N1 2.659(5) .
U1 N1 2.659(5) 2_655
U1 N1 2.659(5) 3_665
S1 U1 2.5918(6) 31_655
O1 C5 1.352(8) .
N1 C3 1.483(9) 2_655
N1 C2 1.492(8) 2_655
N1 C1 1.501(8) .
C1 C2 1.514(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.491(8) 3_665
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.480(10) .
C3 N1 1.483(9) 3_665
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.396(10) .
C4 C9 1.397(10) .
C5 C6 1.422(10) .
C6 C7 1.381(11) .
C6 C10 1.536(11) .
C7 C8 1.373(12) .
C7 H7 0.9500 .
C8 C9 1.391(11) .
C8 C14 1.553(11) .
C9 H9 0.9500 .
C10 C12 1.540(10) .
C10 C13 1.543(10) .
C10 C11 1.546(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.478(14) .
C14 C17 1.486(14) .
C14 C15 1.519(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C101 C102 1.400(14) .
C101 C102 1.400(14) 10_545
C101 H101 0.9500 .
C102 C103 1.349(15) .
C102 H102 0.9500 .
C103 C104 1.366(12) .
C103 H103 0.9500 .
C104 C103 1.366(12) 10_545
C104 H104 0.9500 .
C201 C202 1.50807(18) .
C201 C202 1.50811(19) 2_665
C201 C202 1.50821(18) 3_565
C202 C203 1.5845(2) .
C202 C203 1.6801(2) 2_665
C203 C204 1.35354(18) .
C203 C202 1.6798(2) 3_565
C204 C205 1.62242(18) .
C205 C206 1.5382(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_4
O1 U1 O1 C5 -37.4(9) 3_665 .
O1 U1 O1 C5 157.2(7) 2_655 .
S1 U1 O1 C5 -120.1(8) . .
N1 U1 O1 C5 95.9(8) . .
N1 U1 O1 C5 52.8(9) 2_655 .
N1 U1 O1 C5 28.9(7) 3_665 .
O1 U1 N1 C3 -163.2(4) 3_665 2_655
O1 U1 N1 C3 75.6(4) . 2_655
O1 U1 N1 C3 -50.4(4) 2_655 2_655
S1 U1 N1 C3 5.3(4) . 2_655
N1 U1 N1 C3 -138.2(5) 2_655 2_655
N1 U1 N1 C3 148.9(4) 3_665 2_655
O1 U1 N1 C2 -38.3(5) 3_665 2_655
O1 U1 N1 C2 -159.5(5) . 2_655
O1 U1 N1 C2 74.5(4) 2_655 2_655
S1 U1 N1 C2 130.2(4) . 2_655
N1 U1 N1 C2 -13.4(4) 2_655 2_655
N1 U1 N1 C2 -86.2(4) 3_665 2_655
O1 U1 N1 C1 84.4(5) 3_665 .
O1 U1 N1 C1 -36.8(4) . .
O1 U1 N1 C1 -162.8(4) 2_655 .
S1 U1 N1 C1 -107.0(4) . .
N1 U1 N1 C1 109.4(4) 2_655 .
N1 U1 N1 C1 36.6(4) 3_665 .
C3 N1 C1 C2 -170.5(5) 2_655 .
C2 N1 C1 C2 66.5(7) 2_655 .
U1 N1 C1 C2 -60.4(6) . .
N1 C1 C2 N1 49.5(7) . 3_665
N1 C3 C4 C5 -55.5(9) 3_665 .
N1 C3 C4 C9 130.2(7) 3_665 .
U1 O1 C5 C4 -10.3(11) . .
U1 O1 C5 C6 169.5(5) . .
C9 C4 C5 O1 -176.9(6) . .
C3 C4 C5 O1 8.8(10) . .
C9 C4 C5 C6 3.3(10) . .
C3 C4 C5 C6 -171.0(7) . .
O1 C5 C6 C7 178.5(7) . .
C4 C5 C6 C7 -1.7(11) . .
O1 C5 C6 C10 -0.7(11) . .
C4 C5 C6 C10 179.1(7) . .
C5 C6 C7 C8 -1.0(12) . .
C10 C6 C7 C8 178.2(8) . .
C6 C7 C8 C9 2.0(13) . .
C6 C7 C8 C14 179.9(8) . .
C7 C8 C9 C4 -0.3(12) . .
C14 C8 C9 C4 -178.1(8) . .
C5 C4 C9 C8 -2.4(11) . .
C3 C4 C9 C8 172.0(7) . .
C7 C6 C10 C12 125.4(8) . .
C5 C6 C10 C12 -55.4(10) . .
C7 C6 C10 C13 4.5(11) . .
C5 C6 C10 C13 -176.3(7) . .
C7 C6 C10 C11 -113.4(8) . .
C5 C6 C10 C11 65.8(9) . .
C7 C8 C14 C16 -80.8(12) . .
C9 C8 C14 C16 97.0(11) . .
C7 C8 C14 C17 39.2(13) . .
C9 C8 C14 C17 -143.0(10) . .
C7 C8 C14 C15 156.0(9) . .
C9 C8 C14 C15 -26.2(13) . .
C102 C101 C102 C103 -0.1(7) 10_545 .
C101 C102 C103 C104 0.2(13) . .
C102 C103 C104 C103 -0.1(7) . 10_545
C202 C201 C202 C203 80.207(6) 2_665 .
C202 C201 C202 C203 3.7 3_565 .
C202 C201 C202 C203 -3.4 2_665 2_665
C202 C201 C202 C203 -79.875(6) 3_565 2_665
C202 C201 C202 C202 -76.457(6) 3_565 2_665
C202 C201 C202 C202 76.458(6) 2_665 3_565
C201 C202 C203 C204 176.0 . .
C203 C202 C203 C204 -79.345(6) 2_665 .
C202 C202 C203 C204 -130.735(4) 2_665 .
C202 C202 C203 C204 179.6 3_565 .
C201 C202 C203 C202 -3.5 . 3_565
C203 C202 C203 C202 101.096(6) 2_665 3_565
C202 C202 C203 C202 49.706(4) 2_665 3_565
C201 C202 C203 C203 -104.607(6) . 2_665
C202 C202 C203 C203 -51.390(2) 2_665 2_665
C202 C202 C203 C203 -101.096(6) 3_565 2_665
C201 C202 C203 C203 -49.977(3) . 3_565
C203 C202 C203 C203 54.631(3) 2_665 3_565
C202 C202 C203 C203 3.2 2_665 3_565
C202 C202 C203 C203 -46.466(4) 3_565 3_565
C202 C203 C204 C205 -171.7 . .
C203 C203 C204 C205 135.249(4) 2_665 .
C203 C203 C204 C205 77.116(5) 3_565 .
C203 C204 C205 C206 -166.721(1) . .
