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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/4/31/63/4316376.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_4316376
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                104.35(2)
_cell_angle_beta                 101.16(2)
_cell_angle_gamma                118.82(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3860(3)
_cell_length_b                   9.0658(10)
_cell_length_c                   10.6933(6)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    326.1
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      2.8
_cell_volume                     641.4(2)
_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    SIR2004
_diffrn_ambient_temperature      326.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.674
_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  0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27824
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         72.54
_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.180
_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    2.975
_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         0.86
_refine_diff_density_min         -1.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_number_parameters     179
_refine_ls_number_reflns         4043
_refine_ls_R_factor_gt           0.0432
_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)
    11.6971    3.0422    9.6414
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                4043
_reflns_number_total             5534
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100760t_si_002_5.cif
_cod_data_source_block           dirad_sb2f11_326K
_cod_original_formula_sum        'C F11 N S3 Sb2 '
_cod_database_code               4316376
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 0.45905(4) 0.30964(4) 0.75598(3) 0.04637(6) Uani 1.00 1 d . . .
Sb(2) Sb 0.24701(4) 0.61118(4) 0.73772(3) 0.05319(7) Uani 1.00 1 d . . .
S(1) S 0.14523(19) 0.17535(16) 0.33074(10) 0.0562(2) Uani 1.00 1 d . . .
S(2) S 0.17669(19) -0.04006(16) 0.30872(11) 0.0562(2) Uani 1.00 1 d . . .
S(3) S 0.08771(18) -0.14542(15) 0.09991(10) 0.0542(2) Uani 1.00 1 d . . .
F(1) F 0.3212(5) 0.1938(4) 0.8547(3) 0.0658(8) Uani 1.00 1 d . . .
F(2) F 0.5633(7) 0.4348(6) 0.6499(4) 0.0919(13) Uani 1.00 1 d . . .
F(3) F 0.2417(5) 0.1337(5) 0.5934(3) 0.0789(9) Uani 1.00 1 d . . .
F(4) F 0.6574(5) 0.5057(5) 0.9155(4) 0.0870(10) Uani 1.00 1 d . . .
F(5) F 0.5793(6) 0.1857(6) 0.7407(5) 0.0913(14) Uani 1.00 1 d . . .
F(6) F 0.3191(6) 0.4385(5) 0.7754(4) 0.0802(12) Uani 1.00 1 d . . .
F(7) F 0.1786(8) 0.7648(6) 0.7022(5) 0.1034(17) Uani 1.00 1 d . . .
F(8) F -0.0085(9) 0.4220(10) 0.6836(15) 0.148(3) Uani 0.70 1 d P . .
F(9) F 0.5135(8) 0.7765(8) 0.8065(11) 0.128(2) Uani 0.70 1 d P . .
F(10) F 0.2427(19) 0.6652(17) 0.9129(8) 0.149(4) Uani 0.70 1 d P . .
F(11) F 0.2537(19) 0.5280(15) 0.5683(6) 0.140(3) Uani 0.70 1 d P . .
F(12) F 0.402(3) 0.671(3) 0.642(3) 0.139(7) Uiso 0.30 1 d P . .
F(13) F 0.065(3) 0.484(3) 0.811(2) 0.128(7) Uiso 0.30 1 d P . .
F(14) F 0.420(3) 0.788(3) 0.906(2) 0.129(6) Uiso 0.30 1 d P . .
F(15) F 0.066(3) 0.402(2) 0.583(2) 0.119(6) Uiso 0.30 1 d P . .
N(1) N 0.0640(5) 0.1460(4) 0.1713(3) 0.0487(7) Uani 1.00 1 d . . .
C(1) C 0.0377(5) 0.0125(4) 0.0725(3) 0.0431(7) 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) 169.7(2) yes . . .
F(1) Sb(1) F(3) 88.59(15) yes . . .
F(1) Sb(1) F(4) 92.30(17) yes . . .
F(1) Sb(1) F(5) 94.5(2) yes . . .
F(1) Sb(1) F(6) 83.2(2) yes . . .
F(2) Sb(1) F(3) 87.12(17) yes . . .
F(2) Sb(1) F(4) 90.46(18) yes . . .
F(2) Sb(1) F(5) 95.2(2) yes . . .
F(2) Sb(1) F(6) 87.1(2) yes . . .
F(3) Sb(1) F(4) 170.8(2) yes . . .
F(3) Sb(1) F(5) 94.0(2) yes . . .
F(3) Sb(1) F(6) 85.41(19) yes . . .
F(4) Sb(1) F(5) 95.0(2) yes . . .
F(4) Sb(1) F(6) 85.7(2) yes . . .
F(5) Sb(1) F(6) 177.6(2) yes . . .
F(6) Sb(2) F(7) 179.27(14) yes . . .
F(6) Sb(2) F(8) 86.6(3) yes . . .
F(6) Sb(2) F(9) 83.4(3) yes . . .
F(6) Sb(2) F(10) 86.0(6) yes . . .
F(6) Sb(2) F(11) 84.9(5) yes . . .
F(6) Sb(2) F(12) 91.4(12) yes . . .
F(6) Sb(2) F(13) 77.3(12) yes . . .
F(6) Sb(2) F(14) 91.0(11) yes . . .
F(6) Sb(2) F(15) 80.0(10) yes . . .
F(7) Sb(2) F(8) 92.7(4) yes . . .
F(7) Sb(2) F(9) 97.3(3) yes . . .
F(7) Sb(2) F(10) 94.2(6) yes . . .
F(7) Sb(2) F(11) 94.9(5) yes . . .
F(7) Sb(2) F(12) 88.9(12) yes . . .
F(7) Sb(2) F(13) 102.3(12) yes . . .
F(7) Sb(2) F(14) 89.6(11) yes . . .
F(7) Sb(2) F(15) 99.4(10) yes . . .
F(8) Sb(2) F(9) 169.6(5) yes . . .
F(8) Sb(2) F(10) 85.4(6) yes . . .
F(8) Sb(2) F(11) 92.3(5) yes . . .
F(8) Sb(2) F(12) 131.0(8) yes . . .
F(8) Sb(2) F(13) 38.7(8) yes . . .
F(8) Sb(2) F(14) 130.5(10) yes . . .
F(8) Sb(2) F(15) 43.7(10) yes . . .
F(9) Sb(2) F(10) 91.1(5) yes . . .
F(9) Sb(2) F(11) 89.6(5) yes . . .
F(9) Sb(2) F(12) 52.4(8) yes . . .
F(9) Sb(2) F(13) 135.0(8) yes . . .
F(9) Sb(2) F(14) 47.1(10) yes . . .
F(9) Sb(2) F(15) 136.2(10) yes . . .
F(10) Sb(2) F(11) 170.7(7) yes . . .
F(10) Sb(2) F(12) 143.4(8) yes . . .
F(10) Sb(2) F(13) 47.8(7) yes . . .
F(10) Sb(2) F(14) 45.1(10) yes . . .
F(10) Sb(2) F(15) 127.4(9) yes . . .
F(11) Sb(2) F(12) 38.8(7) yes . . .
F(11) Sb(2) F(13) 127.9(8) yes . . .
F(11) Sb(2) F(14) 136.7(10) yes . . .
F(11) Sb(2) F(15) 48.9(9) yes . . .
F(12) Sb(2) F(13) 164.3(13) yes . . .
F(12) Sb(2) F(14) 98.5(11) yes . . .
F(12) Sb(2) F(15) 87.7(11) yes . . .
F(13) Sb(2) F(14) 92.6(11) yes . . .
F(13) Sb(2) F(15) 79.7(11) yes . . .
F(14) Sb(2) F(15) 169.2(13) yes . . .
S(2) S(1) N(1) 101.33(18) yes . . .
S(1) S(2) S(3) 97.72(8) yes . . .
S(2) S(3) C(1) 96.87(13) yes . . .
Sb(1) F(6) Sb(2) 153.0(2) yes . . .
Sb(2) F(8) F(13) 72.1(13) yes . . .
Sb(2) F(8) F(15) 67.9(8) yes . . .
F(13) F(8) F(15) 132.0(19) yes . . .
Sb(2) F(9) F(12) 61.8(11) yes . . .
Sb(2) F(9) F(14) 65.1(8) yes . . .
F(12) F(9) F(14) 125.2(15) yes . . .
Sb(2) F(10) F(13) 67.4(13) yes . . .
Sb(2) F(10) F(14) 66.4(11) yes . . .
F(13) F(10) F(14) 133.1(18) yes . . .
Sb(2) F(11) F(12) 69.3(17) yes . . .
Sb(2) F(11) F(15) 66.3(9) yes . . .
F(12) F(11) F(15) 136(2) yes . . .
Sb(2) F(12) F(9) 65.7(13) yes . . .
Sb(2) F(12) F(11) 71.9(15) yes . . .
F(9) F(12) F(11) 134(2) yes . . .
Sb(2) F(13) F(8) 69.1(15) yes . . .
Sb(2) F(13) F(10) 64.8(11) yes . . .
F(8) F(13) F(10) 131(2) yes . . .
Sb(2) F(14) F(9) 67.7(10) yes . . .
Sb(2) F(14) F(10) 68.5(8) yes . . .
F(9) F(14) F(10) 133.3(16) yes . . .
Sb(2) F(15) F(8) 68.4(9) yes . . .
Sb(2) F(15) F(11) 64.9(6) yes . . .
F(8) F(15) F(11) 132.7(13) yes . . .
S(1) N(1) C(1) 120.7(4) yes . . .
S(3) C(1) N(1) 123.4(3) yes . . .
S(3) C(1) C(1) 116.8(3) yes . . 2_555
N(1) C(1) C(1) 119.8(4) 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(4) yes . .
Sb(1) F(2) 1.845(5) yes . .
Sb(1) F(3) 1.867(2) yes . .
Sb(1) F(4) 1.840(3) yes . .
Sb(1) F(5) 1.836(6) yes . .
Sb(1) F(6) 2.020(6) yes . .
Sb(2) F(6) 2.027(5) yes . .
Sb(2) F(7) 1.833(7) yes . .
Sb(2) F(8) 1.831(6) yes . .
Sb(2) F(9) 1.836(5) yes . .
Sb(2) F(10) 1.828(10) yes . .
Sb(2) F(11) 1.805(9) yes . .
Sb(2) F(12) 1.78(3) yes . .
Sb(2) F(13) 1.86(3) yes . .
Sb(2) F(14) 1.800(19) yes . .
Sb(2) F(15) 1.825(16) yes . .
S(1) S(2) 2.057(2) yes . .
S(1) N(1) 1.610(3) yes . .
S(2) S(3) 2.0163(14) yes . .
S(3) C(1) 1.747(5) yes . .
F(8) F(13) 1.23(3) yes . .
F(8) F(15) 1.36(3) yes . .
F(9) F(12) 1.60(2) yes . .
F(9) F(14) 1.45(3) yes . .
F(10) F(13) 1.50(2) yes . .
F(10) F(14) 1.39(2) yes . .
F(11) F(12) 1.19(2) yes . .
F(11) F(15) 1.50(2) yes . .
N(1) C(1) 1.284(5) yes . .
C(1) C(1) 1.471(5) 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) 3.394(2) ? . 2_556
S(1) F(2) 3.593(4) ? . .
S(1) F(2) 3.102(4) ? . 2_666
S(1) F(3) 2.937(4) ? . .
S(1) F(3) 3.523(4) ? . 2_556
S(1) F(7) 2.990(8) ? . 2_566
S(1) F(9) 3.358(10) ? . 2_666
S(1) F(11) 3.127(11) ? . .
S(1) F(12) 3.27(3) ? . 2_666
S(1) F(15) 3.35(2) ? . .
S(2) F(1) 3.576(4) ? . 2_556
S(2) F(3) 2.863(3) ? . .
S(2) F(5) 2.981(6) ? . 2_656
S(2) F(8) 3.076(11) ? . 2_556
S(2) F(9) 3.269(10) ? . 2_666
S(2) F(12) 3.31(2) ? . 2_666
S(2) F(13) 3.24(2) ? . 2_556
S(2) F(15) 3.55(2) ? . 2_556
S(3) F(1) 3.389(4) ? . 2_556
S(3) F(4) 3.172(3) ? . 1_444
S(3) F(5) 3.207(6) ? . 2_656
S(3) F(9) 3.103(5) ? . 2_666
S(3) F(10) 3.176(16) ? . 1_544
S(3) F(13) 3.18(3) ? . 2_556
F(1) S(1) 3.394(2) ? . 2_556
F(1) S(2) 3.576(4) ? . 2_556
F(1) S(3) 3.389(4) ? . 2_556
F(1) F(4) 3.088(6) ? . 2_667
F(1) F(7) 3.291(7) ? . 1_545
F(1) F(9) 3.513(12) ? . 2_667
F(1) F(10) 3.404(14) ? . 2_667
F(1) F(14) 2.93(3) ? . 2_667
F(1) N(1) 3.104(4) ? . 2_556
F(1) C(1) 3.060(5) ? . 2_556
F(2) S(1) 3.593(4) ? . .
F(2) S(1) 3.102(4) ? . 2_666
F(2) F(8) 3.600(11) ? . 1_655
F(2) F(11) 3.031(13) ? . 2_666
F(2) F(12) 3.14(3) ? . 2_666
F(2) N(1) 3.241(4) ? . 2_666
F(3) S(1) 2.937(4) ? . .
F(3) S(1) 3.523(4) ? . 2_556
F(3) S(2) 2.863(3) ? . .
F(3) F(3) 3.360(5) ? . 2_556
F(4) S(3) 3.172(3) ? . 1_666
F(4) F(1) 3.088(6) ? . 2_667
F(4) F(4) 3.454(7) ? . 2_667
F(4) F(6) 3.169(6) ? . 2_667
F(4) F(10) 2.921(17) ? . 2_667
F(4) F(13) 3.32(3) ? . 2_667
F(4) F(14) 3.53(3) ? . 2_667
F(4) N(1) 3.387(6) ? . 2_666
F(5) S(2) 2.981(6) ? . 2_656
F(5) S(3) 3.207(6) ? . 2_656
F(5) F(7) 3.513(6) ? . 1_545
F(5) F(8) 3.352(11) ? . 1_655
F(5) F(10) 3.347(10) ? . 2_667
F(5) F(13) 3.42(2) ? . 1_655
F(6) F(4) 3.169(6) ? . 2_667
F(7) S(1) 2.990(8) ? . 2_566
F(7) F(1) 3.291(7) ? . 1_565
F(7) F(5) 3.513(6) ? . 1_565
F(7) F(11) 3.378(10) ? . 2_566
F(7) F(15) 2.85(2) ? . 2_566
F(7) N(1) 2.955(9) ? . 2_566
F(8) S(2) 3.076(11) ? . 2_556
F(8) F(2) 3.600(11) ? . 1_455
F(8) F(5) 3.352(11) ? . 1_455
F(8) F(11) 3.324(19) ? . 2_566
F(9) S(1) 3.358(10) ? . 2_666
F(9) S(2) 3.269(10) ? . 2_666
F(9) S(3) 3.103(5) ? . 2_666
F(9) F(1) 3.513(12) ? . 2_667
F(9) N(1) 3.209(8) ? . 2_666
F(9) C(1) 3.073(6) ? . 2_666
F(10) S(3) 3.176(16) ? . 1_566
F(10) F(1) 3.404(14) ? . 2_667
F(10) F(4) 2.921(17) ? . 2_667
F(10) F(5) 3.347(10) ? . 2_667
F(11) S(1) 3.127(11) ? . .
F(11) F(2) 3.031(13) ? . 2_666
F(11) F(7) 3.378(10) ? . 2_566
F(11) F(8) 3.324(19) ? . 2_566
F(11) F(15) 3.27(3) ? . 2_566
F(12) S(1) 3.27(3) ? . 2_666
F(12) S(2) 3.31(2) ? . 2_666
F(12) F(2) 3.14(3) ? . 2_666
F(13) S(2) 3.24(2) ? . 2_556
F(13) S(3) 3.18(3) ? . 2_556
F(13) F(4) 3.32(3) ? . 2_667
F(13) F(5) 3.42(2) ? . 1_455
F(14) F(1) 2.93(3) ? . 2_667
F(14) F(4) 3.53(3) ? . 2_667
F(14) F(14) 3.28(3) ? . 2_677
F(15) S(1) 3.35(2) ? . .
F(15) S(2) 3.55(2) ? . 2_556
F(15) F(7) 2.85(2) ? . 2_566
F(15) F(11) 3.27(3) ? . 2_566
F(15) F(15) 3.19(4) ? . 2_566
N(1) F(1) 3.104(4) ? . 2_556
N(1) F(2) 3.241(4) ? . 2_666
N(1) F(4) 3.387(6) ? . 2_666
N(1) F(7) 2.955(9) ? . 2_566
N(1) F(9) 3.209(8) ? . 2_666
C(1) F(1) 3.060(5) ? . 2_556
C(1) F(9) 3.073(6) ? . 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) -175.3(3) ? . . . .
F(2) Sb(1) F(6) Sb(2) 1.2(3) ? . . . .
F(3) Sb(1) F(6) Sb(2) -86.1(3) ? . . . .
F(4) Sb(1) F(6) Sb(2) 91.9(3) ? . . . .
F(6) Sb(2) F(8) F(13) 73.9(19) ? . . . .
F(6) Sb(2) F(8) F(15) -79.0(15) ? . . . .
F(8) Sb(2) F(6) Sb(1) 128.1(6) ? . . . .
F(6) Sb(2) F(9) F(12) 96.9(15) ? . . . .
F(6) Sb(2) F(9) F(14) -97.5(15) ? . . . .
F(9) Sb(2) F(6) Sb(1) -54.8(5) ? . . . .
F(6) Sb(2) F(10) F(13) -76.5(17) ? . . . .
F(6) Sb(2) F(10) F(14) 95.4(17) ? . . . .
F(10) Sb(2) F(6) Sb(1) -146.3(5) ? . . . .
F(6) Sb(2) F(11) F(12) -99(2) ? . . . .
F(6) Sb(2) F(11) F(15) 81.2(14) ? . . . .
F(11) Sb(2) F(6) Sb(1) 35.5(5) ? . . . .
F(6) Sb(2) F(12) F(9) -80.6(10) ? . . . .
F(6) Sb(2) F(12) F(11) 80.0(17) ? . . . .
F(12) Sb(2) F(6) Sb(1) -2.8(7) ? . . . .
F(6) Sb(2) F(13) F(8) -100.6(16) ? . . . .
F(6) Sb(2) F(13) F(10) 96.2(13) ? . . . .
F(13) Sb(2) F(6) Sb(1) 166.2(7) ? . . . .
F(6) Sb(2) F(14) F(9) 80.1(10) ? . . . .
F(6) Sb(2) F(14) F(10) -83.4(14) ? . . . .
F(14) Sb(2) F(6) Sb(1) -101.4(10) ? . . . .
F(6) Sb(2) F(15) F(8) 95.6(12) ? . . . .
F(6) Sb(2) F(15) F(11) -91.9(12) ? . . . .
F(15) Sb(2) F(6) Sb(1) 84.6(9) ? . . . .
F(7) Sb(2) F(8) F(13) -106.3(19) ? . . . .
F(7) Sb(2) F(8) F(15) 100.7(15) ? . . . .
F(7) Sb(2) F(9) F(12) -82.9(15) ? . . . .
F(7) Sb(2) F(9) F(14) 82.7(15) ? . . . .
F(7) Sb(2) F(10) F(13) 102.8(17) ? . . . .
F(7) Sb(2) F(10) F(14) -85.3(17) ? . . . .
F(7) Sb(2) F(11) F(12) 82(2) ? . . . .
F(7) Sb(2) F(11) F(15) -98.1(14) ? . . . .
F(7) Sb(2) F(12) F(9) 100.1(10) ? . . . .
F(7) Sb(2) F(12) F(11) -99.3(17) ? . . . .
F(7) Sb(2) F(13) F(8) 78.8(16) ? . . . .
F(7) Sb(2) F(13) F(10) -84.4(13) ? . . . .
F(7) Sb(2) F(14) F(9) -100.3(11) ? . . . .
F(7) Sb(2) F(14) F(10) 96.3(14) ? . . . .
F(7) Sb(2) F(15) F(8) -84.1(12) ? . . . .
F(7) Sb(2) F(15) F(11) 88.4(12) ? . . . .
F(8) Sb(2) F(9) F(12) 113(3) ? . . . .
F(8) Sb(2) F(9) F(14) -81(3) ? . . . .
F(9) Sb(2) F(8) F(13) 58(3) ? . . . .
F(9) Sb(2) F(8) F(15) -95(3) ? . . . .
F(8) Sb(2) F(10) F(13) 10.4(17) ? . . . .
F(8) Sb(2) F(10) F(14) -177.7(17) ? . . . .
F(10) Sb(2) F(8) F(13) -12(2) ? . . . .
F(10) Sb(2) F(8) F(15) -165.3(16) ? . . . .
F(8) Sb(2) F(11) F(12) 175(2) ? . . . .
F(8) Sb(2) F(11) F(15) -5.2(15) ? . . . .
F(11) Sb(2) F(8) F(13) 159(2) ? . . . .
F(11) Sb(2) F(8) F(15) 5.7(16) ? . . . .
F(8) Sb(2) F(12) F(9) -167.3(6) ? . . . .
F(8) Sb(2) F(12) F(11) -7(2) ? . . . .
F(12) Sb(2) F(8) F(13) 163(2) ? . . . .
F(12) Sb(2) F(8) F(15) 10(2) ? . . . .
F(8) Sb(2) F(13) F(10) -163(2) ? . . . .
F(13) Sb(2) F(8) F(15) -153(2) ? . . . .
F(8) Sb(2) F(14) F(9) 166.5(6) ? . . . .
F(8) Sb(2) F(14) F(10) 3(2) ? . . . .
F(14) Sb(2) F(8) F(13) -15(2) ? . . . .
F(14) Sb(2) F(8) F(15) -167(2) ? . . . .
F(8) Sb(2) F(15) F(11) 172(2) ? . . . .
F(15) Sb(2) F(8) F(13) 153(2) ? . . . .
F(9) Sb(2) F(10) F(13) -159.8(17) ? . . . .
F(9) Sb(2) F(10) F(14) 12.1(17) ? . . . .
F(10) Sb(2) F(9) F(12) -177.3(16) ? . . . .
F(10) Sb(2) F(9) F(14) -11.7(16) ? . . . .
F(9) Sb(2) F(11) F(12) -15(2) ? . . . .
F(9) Sb(2) F(11) F(15) 164.6(14) ? . . . .
F(11) Sb(2) F(9) F(12) 12.0(16) ? . . . .
F(11) Sb(2) F(9) F(14) 177.6(15) ? . . . .
F(9) Sb(2) F(12) F(11) 161(2) ? . . . .
F(12) Sb(2) F(9) F(14) 166(2) ? . . . .
F(9) Sb(2) F(13) F(8) -167.6(7) ? . . . .
F(9) Sb(2) F(13) F(10) 29(2) ? . . . .
F(13) Sb(2) F(9) F(12) 162(2) ? . . . .
F(13) Sb(2) F(9) F(14) -33(2) ? . . . .
F(9) Sb(2) F(14) F(10) -163(2) ? . . . .
F(14) Sb(2) F(9) F(12) -166(2) ? . . . .
F(9) Sb(2) F(15) F(8) 165.0(8) ? . . . .
F(9) Sb(2) F(15) F(11) -23(2) ? . . . .
F(15) Sb(2) F(9) F(12) 29(2) ? . . . .
F(15) Sb(2) F(9) F(14) -166(2) ? . . . .
F(10) Sb(2) F(12) F(9) 5(2) ? . . . .
F(10) Sb(2) F(12) F(11) 165.2(13) ? . . . .
F(12) Sb(2) F(10) F(13) -163(2) ? . . . .
F(12) Sb(2) F(10) F(14) 8(2) ? . . . .
F(10) Sb(2) F(13) F(8) 163(2) ? . . . .
F(13) Sb(2) F(10) F(14) 172(2) ? . . . .
F(10) Sb(2) F(14) F(9) 163(2) ? . . . .
F(14) Sb(2) F(10) F(13) -172(2) ? . . . .
F(10) Sb(2) F(15) F(8) 19(2) ? . . . .
F(10) Sb(2) F(15) F(11) -169.0(10) ? . . . .
F(15) Sb(2) F(10) F(13) -2(2) ? . . . .
F(15) Sb(2) F(10) F(14) 170(2) ? . . . .
F(11) Sb(2) F(12) F(9) -161(2) ? . . . .
F(12) Sb(2) F(11) F(15) 180(2) ? . . . .
F(11) Sb(2) F(13) F(8) -27(2) ? . . . .
F(11) Sb(2) F(13) F(10) 169.3(10) ? . . . .
F(13) Sb(2) F(11) F(12) -168(2) ? . . . .
F(13) Sb(2) F(11) F(15) 12(2) ? . . . .
F(11) Sb(2) F(14) F(9) -4(2) ? . . . .
F(11) Sb(2) F(14) F(10) -167.0(11) ? . . . .
F(14) Sb(2) F(11) F(12) -13(2) ? . . . .
F(14) Sb(2) F(11) F(15) 167(2) ? . . . .
F(11) Sb(2) F(15) F(8) -172(2) ? . . . .
F(15) Sb(2) F(11) F(12) -180(2) ? . . . .
F(12) Sb(2) F(13) F(8) -56(6) ? . . . .
F(12) Sb(2) F(13) F(10) 141(4) ? . . . .
F(13) Sb(2) F(12) F(9) -124(4) ? . . . .
F(13) Sb(2) F(12) F(11) 36(6) ? . . . .
F(12) Sb(2) F(14) F(9) -11.5(17) ? . . . .
F(12) Sb(2) F(14) F(10) -174.9(18) ? . . . .
F(14) Sb(2) F(12) F(9) 10.6(16) ? . . . .
F(14) Sb(2) F(12) F(11) 171.3(19) ? . . . .
F(12) Sb(2) F(15) F(8) -172.5(17) ? . . . .
F(12) Sb(2) F(15) F(11) -0.1(14) ? . . . .
F(15) Sb(2) F(12) F(9) -160.5(14) ? . . . .
F(15) Sb(2) F(12) F(11) 0.1(17) ? . . . .
F(13) Sb(2) F(14) F(9) 157.4(16) ? . . . .
F(13) Sb(2) F(14) F(10) -6.0(18) ? . . . .
F(14) Sb(2) F(13) F(8) 169.0(19) ? . . . .
F(14) Sb(2) F(13) F(10) 5.8(18) ? . . . .
F(13) Sb(2) F(15) F(8) 16.8(16) ? . . . .
F(13) Sb(2) F(15) F(11) -170.7(17) ? . . . .
F(15) Sb(2) F(13) F(8) -18.6(17) ? . . . .
F(15) Sb(2) F(13) F(10) 178.1(18) ? . . . .
F(14) Sb(2) F(15) F(8) 62(8) ? . . . .
F(14) Sb(2) F(15) F(11) -126(7) ? . . . .
F(15) Sb(2) F(14) F(9) 113(7) ? . . . .
F(15) Sb(2) F(14) F(10) -50(8) ? . . . .
S(2) S(1) N(1) C(1) -0.3(3) ? . . . .
N(1) S(1) S(2) S(3) 0.74(16) ? . . . .
S(1) S(2) S(3) C(1) -0.88(14) ? . . . .
S(2) S(3) C(1) N(1) 1.0(3) ? . . . .
S(2) S(3) C(1) C(1) -179.2(2) ? . . . 2_555
Sb(2) F(8) F(13) F(10) 20(3) ? . . . .
Sb(2) F(8) F(15) F(11) -9(2) ? . . . .
F(13) F(8) F(15) Sb(2) -36(2) ? . . . .
F(13) F(8) F(15) F(11) -45(4) ? . . . .
F(15) F(8) F(13) Sb(2) 35(2) ? . . . .
F(15) F(8) F(13) F(10) 55(5) ? . . . .
Sb(2) F(9) F(12) F(11) -26(3) ? . . . .
Sb(2) F(9) F(14) F(10) 21(2) ? . . . .
F(12) F(9) F(14) Sb(2) 16(2) ? . . . .
F(12) F(9) F(14) F(10) 37(4) ? . . . .
F(14) F(9) F(12) Sb(2) -16(2) ? . . . .
F(14) F(9) F(12) F(11) -42(5) ? . . . .
Sb(2) F(10) F(13) F(8) -21(3) ? . . . .
Sb(2) F(10) F(14) F(9) -21(2) ? . . . .
F(13) F(10) F(14) Sb(2) 10(3) ? . . . .
F(13) F(10) F(14) F(9) -11(5) ? . . . .
F(14) F(10) F(13) Sb(2) -10(3) ? . . . .
F(14) F(10) F(13) F(8) -31(5) ? . . . .
Sb(2) F(11) F(12) F(9) 25(3) ? . . . .
Sb(2) F(11) F(15) F(8) 10(2) ? . . . .
F(12) F(11) F(15) Sb(2) 0(3) ? . . . .
F(12) F(11) F(15) F(8) 10(5) ? . . . .
F(15) F(11) F(12) Sb(2) -0(3) ? . . . .
F(15) F(11) F(12) F(9) 24(6) ? . . . .
S(1) N(1) C(1) S(3) -0.5(5) ? . . . .
S(1) N(1) C(1) C(1) 179.6(2) ? . . . 2_555
S(3) C(1) C(1) N(1) 0.2(4) ? . . 2_555 2_555
N(1) C(1) C(1) S(3) -0.2(3) ? . . 2_555 2_555
