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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316375.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_4316375
loop_
_publ_author_name
'T. Stanley Cameron'
'Andreas Decken'
'Friedrich Grein'
'Carsten Knapp'
'Jack Passmore'
'J. Mikko Rautiainen'
'Konstantin V. Shuvaev'
'Robert C. Thompson'
'Dale J. Wood'
_publ_contact_author_address
;
 Department of Chemistry, University of New Brunswick, Fredericton, 
 New Brunswick, E3B 5A3, Canada
;
_publ_contact_author_email       passmore.at.unb.ca
_publ_contact_author_fax         1-506-453-4981
_publ_contact_author_name        'Jack Passmore'
_publ_contact_author_phone       1-506-453-4821
_publ_section_title
;
 Preparation and Characterization of (CNSSS)2(A)2 (A = AsF6-, SbF6-,
 Sb2F11-) Containing the O2-like 5,5'-Bis(1,2,3,4-trithiazolium) Dication:
 The Second Example of a Simple Nonsterically Hindered Main-Group
 Diradical That Retains Its Paramagnetism in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7861
_journal_page_last               7879
_journal_paper_doi               10.1021/ic100760t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C F11 N S3 Sb2 '
_chemical_formula_sum            'C F11 N S3 Sb2'
_chemical_formula_weight         574.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.31(3)
_cell_angle_beta                 101.40(3)
_cell_angle_gamma                118.68(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4380(14)
_cell_length_b                   8.9554(12)
_cell_length_c                   10.5349(8)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      4.1
_cell_volume                     633.8(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28552
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.0
_exptl_absorpt_coefficient_mu    4.863
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4382
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    17.0527    1.8450    15.0465
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                4382
_reflns_number_total             5455
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100760t_si_002_4.cif
_cod_data_source_block           dirad_sb2f11_296K
_cod_original_cell_volume        633.84(36)
_cod_original_formula_sum        'C F11 N S3 Sb2 '
_cod_database_code               4316375
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
Sb(1) Sb 0.45857(3) 0.31205(2) 0.75794(2) 0.03677(4) Uani 1.00 1 d . . .
Sb(2) Sb 0.25123(3) 0.62043(3) 0.73716(2) 0.04199(5) Uani 1.00 1 d . . .
S(1) S 0.14287(13) 0.17299(11) 0.33236(7) 0.04456(16) Uani 1.00 1 d . . .
S(2) S 0.17066(12) -0.04688(11) 0.31282(8) 0.04474(17) Uani 1.00 1 d . . .
S(3) S 0.08427(12) -0.14998(11) 0.10280(8) 0.04471(16) Uani 1.00 1 d . . .
F(1) F 0.3255(3) 0.1945(3) 0.8604(2) 0.0534(5) Uani 1.00 1 d . . .
F(2) F 0.5590(4) 0.4391(4) 0.6480(3) 0.0720(8) Uani 1.00 1 d . . .
F(3) F 0.2407(3) 0.1367(3) 0.5965(2) 0.0634(5) Uani 1.00 1 d . . .
F(4) F 0.6566(4) 0.5068(4) 0.9167(3) 0.0720(6) Uani 1.00 1 d . . .
F(5) F 0.5785(4) 0.1865(4) 0.7403(3) 0.0725(8) Uani 1.00 1 d . . .
F(6) F 0.3204(4) 0.4441(3) 0.7797(2) 0.0640(7) Uani 1.00 1 d . . .
F(7) F 0.1880(5) 0.7787(4) 0.6967(3) 0.0829(10) Uani 1.00 1 d . . .
F(8) F -0.0011(5) 0.4409(6) 0.7043(8) 0.1191(19) Uani 0.82 1 d P . .
F(9) F 0.5126(4) 0.7756(5) 0.7873(7) 0.1146(17) Uani 0.82 1 d P . .
F(10) F 0.2772(10) 0.7014(9) 0.9219(4) 0.115(2) Uani 0.82 1 d P . .
F(11) F 0.2274(11) 0.5132(9) 0.5619(3) 0.134(2) Uani 0.82 1 d P . .
F(12) F 0.417(4) 0.675(3) 0.645(3) 0.113(7) Uiso 0.18 1 d P . .
F(13) F 0.076(3) 0.511(3) 0.815(2) 0.099(6) Uiso 0.18 1 d P . .
F(14) F 0.418(3) 0.792(3) 0.902(2) 0.096(5) Uiso 0.18 1 d P . .
F(15) F 0.052(3) 0.401(3) 0.589(2) 0.097(6) Uiso 0.18 1 d P . .
N(1) N 0.0637(3) 0.1455(3) 0.1721(2) 0.0392(5) Uani 1.00 1 d . . .
C(1) C 0.0370(3) 0.0110(3) 0.0730(2) 0.0344(4) Uani 1.00 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.587 1.546
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F(1) Sb(1) F(2) 169.87(17) yes . . .
F(1) Sb(1) F(3) 88.36(10) yes . . .
F(1) Sb(1) F(4) 92.29(12) yes . . .
F(1) Sb(1) F(5) 94.57(16) yes . . .
F(1) Sb(1) F(6) 83.53(13) yes . . .
F(2) Sb(1) F(3) 87.35(11) yes . . .
F(2) Sb(1) F(4) 90.51(13) yes . . .
F(2) Sb(1) F(5) 94.88(18) yes . . .
F(2) Sb(1) F(6) 86.98(16) yes . . .
F(3) Sb(1) F(4) 170.91(17) yes . . .
F(3) Sb(1) F(5) 94.06(14) yes . . .
F(3) Sb(1) F(6) 85.48(13) yes . . .
F(4) Sb(1) F(5) 94.93(15) yes . . .
F(4) Sb(1) F(6) 85.58(14) yes . . .
F(5) Sb(1) F(6) 178.06(14) yes . . .
F(6) Sb(2) F(7) 179.39(14) yes . . .
F(6) Sb(2) F(8) 86.3(2) yes . . .
F(6) Sb(2) F(9) 83.7(2) yes . . .
F(6) Sb(2) F(10) 86.9(3) yes . . .
F(6) Sb(2) F(11) 84.5(3) yes . . .
F(6) Sb(2) F(12) 88.1(12) yes . . .
F(6) Sb(2) F(13) 80.1(12) yes . . .
F(6) Sb(2) F(14) 90.8(11) yes . . .
F(6) Sb(2) F(15) 80.1(11) yes . . .
F(7) Sb(2) F(8) 93.7(2) yes . . .
F(7) Sb(2) F(9) 96.3(2) yes . . .
F(7) Sb(2) F(10) 93.7(3) yes . . .
F(7) Sb(2) F(11) 94.9(3) yes . . .
F(7) Sb(2) F(12) 91.5(12) yes . . .
F(7) Sb(2) F(13) 100.2(12) yes . . .
F(7) Sb(2) F(14) 89.8(11) yes . . .
F(7) Sb(2) F(15) 99.4(11) yes . . .
F(8) Sb(2) F(9) 169.4(3) yes . . .
F(8) Sb(2) F(10) 86.3(3) yes . . .
F(8) Sb(2) F(11) 91.3(3) yes . . .
F(8) Sb(2) F(12) 138.3(7) yes . . .
F(8) Sb(2) F(13) 34.1(7) yes . . .
F(8) Sb(2) F(14) 124.3(10) yes . . .
F(8) Sb(2) F(15) 44.5(10) yes . . .
F(9) Sb(2) F(10) 89.6(3) yes . . .
F(9) Sb(2) F(11) 91.2(3) yes . . .
F(9) Sb(2) F(12) 45.0(7) yes . . .
F(9) Sb(2) F(13) 139.4(8) yes . . .
F(9) Sb(2) F(14) 52.5(10) yes . . .
F(9) Sb(2) F(15) 136.2(10) yes . . .
F(10) Sb(2) F(11) 171.2(4) yes . . .
F(10) Sb(2) F(12) 134.6(7) yes . . .
F(10) Sb(2) F(13) 52.7(7) yes . . .
F(10) Sb(2) F(14) 38.0(10) yes . . .
F(10) Sb(2) F(15) 129.4(9) yes . . .
F(11) Sb(2) F(12) 47.0(7) yes . . .
F(11) Sb(2) F(13) 123.6(7) yes . . .
F(11) Sb(2) F(14) 143.7(10) yes . . .
F(11) Sb(2) F(15) 47.0(10) yes . . .
F(12) Sb(2) F(13) 166.0(15) yes . . .
F(12) Sb(2) F(14) 97.0(12) yes . . .
F(12) Sb(2) F(15) 93.8(12) yes . . .
F(13) Sb(2) F(14) 90.7(11) yes . . .
F(13) Sb(2) F(15) 76.9(12) yes . . .
F(14) Sb(2) F(15) 165.6(13) yes . . .
S(2) S(1) N(1) 101.42(13) yes . . .
S(1) S(2) S(3) 97.53(5) yes . . .
S(2) S(3) C(1) 97.03(9) yes . . .
Sb(1) F(6) Sb(2) 151.33(17) yes . . .
Sb(2) F(8) F(13) 71.4(15) yes . . .
Sb(2) F(8) F(15) 68.8(8) yes . . .
F(13) F(8) F(15) 135(2) yes . . .
Sb(2) F(9) F(12) 66.6(13) yes . . .
Sb(2) F(9) F(14) 61.5(7) yes . . .
F(12) F(9) F(14) 127.2(16) yes . . .
Sb(2) F(10) F(13) 62.8(11) yes . . .
Sb(2) F(10) F(14) 67.0(11) yes . . .
F(13) F(10) F(14) 129.6(17) yes . . .
Sb(2) F(11) F(12) 66.7(14) yes . . .
Sb(2) F(11) F(15) 69.2(9) yes . . .
F(12) F(11) F(15) 135.5(17) yes . . .
Sb(2) F(12) F(9) 68.5(15) yes . . .
Sb(2) F(12) F(11) 66.3(12) yes . . .
F(9) F(12) F(11) 133(2) yes . . .
Sb(2) F(13) F(8) 74.4(17) yes . . .
Sb(2) F(13) F(10) 64.4(9) yes . . .
F(8) F(13) F(10) 137(2) yes . . .
Sb(2) F(14) F(9) 66.1(10) yes . . .
Sb(2) F(14) F(10) 75.0(9) yes . . .
F(9) F(14) F(10) 138.5(17) yes . . .
Sb(2) F(15) F(8) 66.8(9) yes . . .
Sb(2) F(15) F(11) 63.8(7) yes . . .
F(8) F(15) F(11) 130.1(13) yes . . .
S(1) N(1) C(1) 120.9(2) yes . . .
S(3) C(1) N(1) 123.1(2) yes . . .
S(3) C(1) C(1) 117.3(2) yes . . 2_555
N(1) C(1) C(1) 119.5(3) yes . . 2_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb(1) F(1) 1.845(2) yes . .
Sb(1) F(2) 1.850(3) yes . .
Sb(1) F(3) 1.8716(18) yes . .
Sb(1) F(4) 1.840(2) yes . .
Sb(1) F(5) 1.841(4) yes . .
Sb(1) F(6) 2.028(4) yes . .
Sb(2) F(6) 2.036(3) yes . .
Sb(2) F(7) 1.841(4) yes . .
Sb(2) F(8) 1.845(4) yes . .
Sb(2) F(9) 1.825(3) yes . .
Sb(2) F(10) 1.842(5) yes . .
Sb(2) F(11) 1.795(5) yes . .
Sb(2) F(12) 1.80(3) yes . .
Sb(2) F(13) 1.82(3) yes . .
Sb(2) F(14) 1.76(2) yes . .
Sb(2) F(15) 1.872(18) yes . .
S(1) S(2) 2.0616(16) yes . .
S(1) N(1) 1.600(2) yes . .
S(2) S(3) 2.0137(11) yes . .
S(3) C(1) 1.746(3) yes . .
F(8) F(13) 1.08(2) yes . .
F(8) F(15) 1.41(3) yes . .
F(9) F(12) 1.39(2) yes . .
F(9) F(14) 1.58(3) yes . .
F(10) F(13) 1.62(2) yes . .
F(10) F(14) 1.17(2) yes . .
F(11) F(12) 1.43(2) yes . .
F(11) F(15) 1.46(2) yes . .
N(1) C(1) 1.288(3) yes . .
C(1) C(1) 1.468(3) yes . 2_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) F(1) 3.4406(19) ? . 2_556
S(1) F(2) 3.573(2) ? . .
S(1) F(2) 3.085(3) ? . 2_666
S(1) F(3) 2.880(2) ? . .
S(1) F(3) 3.468(2) ? . 2_556
S(1) F(7) 2.993(5) ? . 2_566
S(1) F(9) 3.269(6) ? . 2_666
S(1) F(11) 3.079(7) ? . .
S(1) F(12) 3.22(3) ? . 2_666
S(1) F(15) 3.44(3) ? . .
S(2) F(3) 2.844(2) ? . .
S(2) F(3) 3.548(3) ? . 2_556
S(2) F(5) 3.008(4) ? . 2_656
S(2) F(8) 3.048(5) ? . 2_556
S(2) F(9) 3.197(6) ? . 2_666
S(2) F(12) 3.32(2) ? . 2_666
S(2) F(13) 3.38(2) ? . 2_556
S(2) F(15) 3.35(2) ? . 2_556
S(3) F(1) 3.397(3) ? . 2_556
S(3) F(4) 3.177(2) ? . 1_444
S(3) F(5) 3.197(4) ? . 2_656
S(3) F(8) 3.558(8) ? . 2_556
S(3) F(9) 3.141(3) ? . 2_666
S(3) F(10) 3.192(8) ? . 1_544
S(3) F(13) 3.25(3) ? . 2_556
F(1) S(1) 3.4406(19) ? . 2_556
F(1) S(3) 3.397(3) ? . 2_556
F(1) F(4) 3.045(4) ? . 2_667
F(1) F(7) 3.208(4) ? . 1_545
F(1) F(9) 3.591(8) ? . 2_667
F(1) F(10) 3.216(7) ? . 2_667
F(1) F(14) 2.91(3) ? . 2_667
F(1) N(1) 3.106(3) ? . 2_556
F(1) C(1) 3.045(3) ? . 2_556
F(2) S(1) 3.573(2) ? . .
F(2) S(1) 3.085(3) ? . 2_666
F(2) F(11) 3.097(8) ? . 2_666
F(2) F(12) 3.10(3) ? . 2_666
F(2) N(1) 3.251(3) ? . 2_666
F(3) S(1) 2.880(2) ? . .
F(3) S(1) 3.468(2) ? . 2_556
F(3) S(2) 2.844(2) ? . .
F(3) S(2) 3.548(3) ? . 2_556
F(3) F(3) 3.394(3) ? . 2_556
F(3) F(7) 3.460(5) ? . 1_545
F(4) S(3) 3.177(2) ? . 1_666
F(4) F(1) 3.045(4) ? . 2_667
F(4) F(4) 3.421(5) ? . 2_667
F(4) F(6) 3.080(4) ? . 2_667
F(4) F(10) 2.960(9) ? . 2_667
F(4) F(13) 3.34(3) ? . 2_667
F(4) F(14) 3.53(3) ? . 2_667
F(4) N(1) 3.362(4) ? . 2_666
F(5) S(2) 3.008(4) ? . 2_656
F(5) S(3) 3.197(4) ? . 2_656
F(5) F(7) 3.389(4) ? . 1_545
F(5) F(8) 3.330(6) ? . 1_655
F(5) F(10) 3.259(5) ? . 2_667
F(5) F(13) 3.55(2) ? . 1_655
F(6) F(4) 3.080(4) ? . 2_667
F(7) S(1) 2.993(5) ? . 2_566
F(7) F(1) 3.208(4) ? . 1_565
F(7) F(3) 3.460(5) ? . 1_565
F(7) F(5) 3.389(4) ? . 1_565
F(7) F(11) 3.270(6) ? . 2_566
F(7) F(15) 2.82(2) ? . 2_566
F(7) N(1) 2.999(5) ? . 2_566
F(8) S(2) 3.048(5) ? . 2_556
F(8) S(3) 3.558(8) ? . 2_556
F(8) F(5) 3.330(6) ? . 1_455
F(8) F(11) 3.294(10) ? . 2_566
F(9) S(1) 3.269(6) ? . 2_666
F(9) S(2) 3.197(6) ? . 2_666
F(9) S(3) 3.141(3) ? . 2_666
F(9) F(1) 3.591(8) ? . 2_667
F(9) N(1) 3.209(5) ? . 2_666
F(9) C(1) 3.128(4) ? . 2_666
F(10) S(3) 3.192(8) ? . 1_566
F(10) F(1) 3.216(7) ? . 2_667
F(10) F(4) 2.960(9) ? . 2_667
F(10) F(5) 3.259(5) ? . 2_667
F(11) S(1) 3.079(7) ? . .
F(11) F(2) 3.097(8) ? . 2_666
F(11) F(7) 3.270(6) ? . 2_566
F(11) F(8) 3.294(10) ? . 2_566
F(11) F(15) 3.08(3) ? . 2_566
F(12) S(1) 3.22(3) ? . 2_666
F(12) S(2) 3.32(2) ? . 2_666
F(12) F(2) 3.10(3) ? . 2_666
F(13) S(2) 3.38(2) ? . 2_556
F(13) S(3) 3.25(3) ? . 2_556
F(13) F(4) 3.34(3) ? . 2_667
F(13) F(5) 3.55(2) ? . 1_455
F(14) F(1) 2.91(3) ? . 2_667
F(14) F(4) 3.53(3) ? . 2_667
F(14) F(14) 3.23(3) ? . 2_677
F(15) S(1) 3.44(3) ? . .
F(15) S(2) 3.35(2) ? . 2_556
F(15) F(7) 2.82(2) ? . 2_566
F(15) F(11) 3.08(3) ? . 2_566
F(15) F(15) 3.12(4) ? . 2_566
N(1) F(1) 3.106(3) ? . 2_556
N(1) F(2) 3.251(3) ? . 2_666
N(1) F(4) 3.362(4) ? . 2_666
N(1) F(7) 2.999(5) ? . 2_566
N(1) F(9) 3.209(5) ? . 2_666
C(1) F(1) 3.045(3) ? . 2_556
C(1) F(9) 3.128(4) ? . 2_666
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
F(1) Sb(1) F(6) Sb(2) -174.3(2) ? . . . .
F(2) Sb(1) F(6) Sb(2) 2.1(2) ? . . . .
F(3) Sb(1) F(6) Sb(2) -85.5(2) ? . . . .
F(4) Sb(1) F(6) Sb(2) 92.8(2) ? . . . .
F(6) Sb(2) F(8) F(13) 78(2) ? . . . .
F(6) Sb(2) F(8) F(15) -79.7(15) ? . . . .
F(8) Sb(2) F(6) Sb(1) 133.0(3) ? . . . .
F(6) Sb(2) F(9) F(12) 93.6(17) ? . . . .
F(6) Sb(2) F(9) F(14) -95.8(14) ? . . . .
F(9) Sb(2) F(6) Sb(1) -50.5(3) ? . . . .
F(6) Sb(2) F(10) F(13) -79.9(16) ? . . . .
F(6) Sb(2) F(10) F(14) 95.3(19) ? . . . .
F(10) Sb(2) F(6) Sb(1) -140.5(3) ? . . . .
F(6) Sb(2) F(11) F(12) -92.6(17) ? . . . .
F(6) Sb(2) F(11) F(15) 81.6(15) ? . . . .
F(11) Sb(2) F(6) Sb(1) 41.3(3) ? . . . .
F(6) Sb(2) F(12) F(9) -83.0(12) ? . . . .
F(6) Sb(2) F(12) F(11) 84.2(12) ? . . . .
F(12) Sb(2) F(6) Sb(1) -5.7(7) ? . . . .
F(6) Sb(2) F(13) F(8) -98.1(18) ? . . . .
F(6) Sb(2) F(13) F(10) 93.6(10) ? . . . .
F(13) Sb(2) F(6) Sb(1) 166.8(7) ? . . . .
F(6) Sb(2) F(14) F(9) 81.5(9) ? . . . .
F(6) Sb(2) F(14) F(10) -83.9(15) ? . . . .
F(14) Sb(2) F(6) Sb(1) -102.6(10) ? . . . .
F(6) Sb(2) F(15) F(8) 94.7(11) ? . . . .
F(6) Sb(2) F(15) F(11) -91.7(11) ? . . . .
F(15) Sb(2) F(6) Sb(1) 88.6(10) ? . . . .
F(7) Sb(2) F(8) F(13) -103(2) ? . . . .
F(7) Sb(2) F(8) F(15) 99.7(15) ? . . . .
F(7) Sb(2) F(9) F(12) -85.8(17) ? . . . .
F(7) Sb(2) F(9) F(14) 84.8(14) ? . . . .
F(7) Sb(2) F(10) F(13) 100.0(16) ? . . . .
F(7) Sb(2) F(10) F(14) -84.8(19) ? . . . .
F(7) Sb(2) F(11) F(12) 87.5(17) ? . . . .
F(7) Sb(2) F(11) F(15) -98.3(15) ? . . . .
F(7) Sb(2) F(12) F(9) 97.5(12) ? . . . .
F(7) Sb(2) F(12) F(11) -95.3(12) ? . . . .
F(7) Sb(2) F(13) F(8) 81.4(18) ? . . . .
F(7) Sb(2) F(13) F(10) -86.9(10) ? . . . .
F(7) Sb(2) F(14) F(9) -98.2(9) ? . . . .
F(7) Sb(2) F(14) F(10) 96.4(15) ? . . . .
F(7) Sb(2) F(15) F(8) -85.7(11) ? . . . .
F(7) Sb(2) F(15) F(11) 87.9(11) ? . . . .
F(8) Sb(2) F(9) F(12) 113(2) ? . . . .
F(8) Sb(2) F(9) F(14) -76(2) ? . . . .
F(9) Sb(2) F(8) F(13) 58(2) ? . . . .
F(9) Sb(2) F(8) F(15) -99(2) ? . . . .
F(8) Sb(2) F(10) F(13) 6.5(16) ? . . . .
F(8) Sb(2) F(10) F(14) -178.3(19) ? . . . .
F(10) Sb(2) F(8) F(13) -9(2) ? . . . .
F(10) Sb(2) F(8) F(15) -166.8(16) ? . . . .
F(8) Sb(2) F(11) F(12) -178.7(17) ? . . . .
F(8) Sb(2) F(11) F(15) -4.5(15) ? . . . .
F(11) Sb(2) F(8) F(13) 162(2) ? . . . .
F(11) Sb(2) F(8) F(15) 4.7(16) ? . . . .
F(8) Sb(2) F(12) F(9) -165.3(4) ? . . . .
F(8) Sb(2) F(12) F(11) 2(2) ? . . . .
F(12) Sb(2) F(8) F(13) 161(2) ? . . . .
F(12) Sb(2) F(8) F(15) 3(2) ? . . . .
F(8) Sb(2) F(13) F(10) -168(2) ? . . . .
F(13) Sb(2) F(8) F(15) -157(2) ? . . . .
F(8) Sb(2) F(14) F(9) 167.5(3) ? . . . .
F(8) Sb(2) F(14) F(10) 2(2) ? . . . .
F(14) Sb(2) F(8) F(13) -11(2) ? . . . .
F(14) Sb(2) F(8) F(15) -168(2) ? . . . .
F(8) Sb(2) F(15) F(11) 174(2) ? . . . .
F(15) Sb(2) F(8) F(13) 157(2) ? . . . .
F(9) Sb(2) F(10) F(13) -163.7(16) ? . . . .
F(9) Sb(2) F(10) F(14) 11.5(19) ? . . . .
F(10) Sb(2) F(9) F(12) -179.5(16) ? . . . .
F(10) Sb(2) F(9) F(14) -8.9(14) ? . . . .
F(9) Sb(2) F(11) F(12) -9.0(17) ? . . . .
F(9) Sb(2) F(11) F(15) 165.2(15) ? . . . .
F(11) Sb(2) F(9) F(12) 9.3(18) ? . . . .
F(11) Sb(2) F(9) F(14) 179.9(12) ? . . . .
F(9) Sb(2) F(12) F(11) 167(2) ? . . . .
F(12) Sb(2) F(9) F(14) 171(2) ? . . . .
F(9) Sb(2) F(13) F(8) -166.1(6) ? . . . .
F(9) Sb(2) F(13) F(10) 26(2) ? . . . .
F(13) Sb(2) F(9) F(12) 160(2) ? . . . .
F(13) Sb(2) F(9) F(14) -29(2) ? . . . .
F(9) Sb(2) F(14) F(10) -165(2) ? . . . .
F(14) Sb(2) F(9) F(12) -171(2) ? . . . .
F(9) Sb(2) F(15) F(8) 164.8(5) ? . . . .
F(9) Sb(2) F(15) F(11) -22(2) ? . . . .
F(15) Sb(2) F(9) F(12) 25(2) ? . . . .
F(15) Sb(2) F(9) F(14) -164(2) ? . . . .
F(10) Sb(2) F(12) F(9) 1(2) ? . . . .
F(10) Sb(2) F(12) F(11) 168.0(6) ? . . . .
F(12) Sb(2) F(10) F(13) -164(2) ? . . . .
F(12) Sb(2) F(10) F(14) 11(2) ? . . . .
F(10) Sb(2) F(13) F(8) 168(2) ? . . . .
F(13) Sb(2) F(10) F(14) 175(2) ? . . . .
F(10) Sb(2) F(14) F(9) 165(2) ? . . . .
F(14) Sb(2) F(10) F(13) -175(2) ? . . . .
F(10) Sb(2) F(15) F(8) 17(2) ? . . . .
F(10) Sb(2) F(15) F(11) -169.3(6) ? . . . .
F(15) Sb(2) F(10) F(13) -5(2) ? . . . .
F(15) Sb(2) F(10) F(14) 170(2) ? . . . .
F(11) Sb(2) F(12) F(9) -167(2) ? . . . .
F(12) Sb(2) F(11) F(15) 174(2) ? . . . .
F(11) Sb(2) F(13) F(8) -22(2) ? . . . .
F(11) Sb(2) F(13) F(10) 170.2(5) ? . . . .
F(13) Sb(2) F(11) F(12) -167(2) ? . . . .
F(13) Sb(2) F(11) F(15) 7(2) ? . . . .
F(11) Sb(2) F(14) F(9) -0(2) ? . . . .
F(11) Sb(2) F(14) F(10) -165.7(7) ? . . . .
F(14) Sb(2) F(11) F(12) -9(2) ? . . . .
F(14) Sb(2) F(11) F(15) 165(2) ? . . . .
F(11) Sb(2) F(15) F(8) -174(2) ? . . . .
F(15) Sb(2) F(11) F(12) -174(2) ? . . . .
F(12) Sb(2) F(13) F(8) -65(6) ? . . . .
F(12) Sb(2) F(13) F(10) 126(4) ? . . . .
F(13) Sb(2) F(12) F(9) -115(4) ? . . . .
F(13) Sb(2) F(12) F(11) 52(6) ? . . . .
F(12) Sb(2) F(14) F(9) -6.7(16) ? . . . .
F(12) Sb(2) F(14) F(10) -172.1(19) ? . . . .
F(14) Sb(2) F(12) F(9) 7.5(18) ? . . . .
F(14) Sb(2) F(12) F(11) 174.8(16) ? . . . .
F(12) Sb(2) F(15) F(8) -177.8(16) ? . . . .
F(12) Sb(2) F(15) F(11) -4.3(17) ? . . . .
F(15) Sb(2) F(12) F(9) -163.0(16) ? . . . .
F(15) Sb(2) F(12) F(11) 4.3(17) ? . . . .
F(13) Sb(2) F(14) F(9) 161.6(15) ? . . . .
F(13) Sb(2) F(14) F(10) -4(2) ? . . . .
F(14) Sb(2) F(13) F(8) 171(2) ? . . . .
F(14) Sb(2) F(13) F(10) 3.0(15) ? . . . .
F(13) Sb(2) F(15) F(8) 12.7(15) ? . . . .
F(13) Sb(2) F(15) F(11) -173.7(18) ? . . . .
F(15) Sb(2) F(13) F(8) -16.0(19) ? . . . .
F(15) Sb(2) F(13) F(10) 175.7(17) ? . . . .
F(14) Sb(2) F(15) F(8) 43(7) ? . . . .
F(14) Sb(2) F(15) F(11) -143(6) ? . . . .
F(15) Sb(2) F(14) F(9) 132(6) ? . . . .
F(15) Sb(2) F(14) F(10) -34(7) ? . . . .
S(2) S(1) N(1) C(1) -0.7(2) ? . . . .
N(1) S(1) S(2) S(3) 1.13(11) ? . . . .
S(1) S(2) S(3) C(1) -1.15(9) ? . . . .
S(2) S(3) C(1) N(1) 1.1(2) ? . . . .
S(2) S(3) C(1) C(1) -178.83(18) ? . . . 2_555
Sb(2) F(8) F(13) F(10) 16(3) ? . . . .
Sb(2) F(8) F(15) F(11) -8(2) ? . . . .
F(13) F(8) F(15) Sb(2) -31(3) ? . . . .
F(13) F(8) F(15) F(11) -38(5) ? . . . .
F(15) F(8) F(13) Sb(2) 30(3) ? . . . .
F(15) F(8) F(13) F(10) 46(6) ? . . . .
Sb(2) F(9) F(12) F(11) -16(3) ? . . . .
Sb(2) F(9) F(14) F(10) 22(3) ? . . . .
F(12) F(9) F(14) Sb(2) 11(2) ? . . . .
F(12) F(9) F(14) F(10) 32(5) ? . . . .
F(14) F(9) F(12) Sb(2) -10(2) ? . . . .
F(14) F(9) F(12) F(11) -26(5) ? . . . .
Sb(2) F(10) F(13) F(8) -17(4) ? . . . .
Sb(2) F(10) F(14) F(9) -20(3) ? . . . .
F(13) F(10) F(14) Sb(2) 6(2) ? . . . .
F(13) F(10) F(14) F(9) -15(5) ? . . . .
F(14) F(10) F(13) Sb(2) -6(3) ? . . . .
F(14) F(10) F(13) F(8) -23(6) ? . . . .
Sb(2) F(11) F(12) F(9) 16(3) ? . . . .
Sb(2) F(11) F(15) F(8) 8(2) ? . . . .
F(12) F(11) F(15) Sb(2) 8(3) ? . . . .
F(12) F(11) F(15) F(8) 15(5) ? . . . .
F(15) F(11) F(12) Sb(2) -8(3) ? . . . .
F(15) F(11) F(12) F(9) 9(5) ? . . . .
S(1) N(1) C(1) S(3) -0.3(3) ? . . . .
S(1) N(1) C(1) C(1) 179.63(19) ? . . . 2_555
S(3) C(1) C(1) N(1) -0.1(2) ? . . 2_555 2_555
N(1) C(1) C(1) S(3) 0.1(2) ? . . 2_555 2_555
