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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/4/31/63/4316377.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_4316377
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                105.950(10)
_cell_angle_beta                 100.789(10)
_cell_angle_gamma                119.25(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3190(9)
_cell_length_b                   9.2460(7)
_cell_length_c                   10.8715(3)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    346.1
_cell_measurement_theta_max      71.3
_cell_measurement_theta_min      3.9
_cell_volume                     648.0(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      346.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.715
_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       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30931
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         72.54
_exptl_absorpt_coefficient_mu    4.757
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.183
_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    2.945
_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         0.71
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2862
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0217
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.4027    4.5294    8.7925
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2862
_reflns_number_total             3772
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100760t_si_002_6.cif
_cod_data_source_block           dirad_sb2f11_346K
_cod_original_cell_volume        647.97(21)
_cod_original_formula_sum        'C F11 N S3 Sb2 '
_cod_database_code               4316377
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 0.45937(6) 0.30515(5) 0.75402(4) 0.05872(10) Uani 1.00 1 d . . .
Sb(2) Sb 0.23556(7) 0.59279(6) 0.73622(5) 0.06808(13) Uani 1.00 1 d . . .
S(1) S 0.1503(2) 0.1810(2) 0.32877(14) 0.0706(4) Uani 1.00 1 d . . .
S(2) S 0.1888(2) -0.0272(2) 0.30516(16) 0.0713(4) Uani 1.00 1 d . . .
S(3) S 0.0954(2) -0.1366(2) 0.09723(15) 0.0661(3) Uani 1.00 1 d . . .
F(1) F 0.3201(7) 0.1955(6) 0.8506(5) 0.0866(14) Uani 1.00 1 d . . .
F(2) F 0.5688(10) 0.4271(9) 0.6520(6) 0.116(2) Uani 1.00 1 d . . .
F(3) F 0.2380(8) 0.1260(7) 0.5903(5) 0.1080(15) Uani 1.00 1 d . . .
F(4) F 0.6617(8) 0.5068(7) 0.9124(6) 0.1079(15) Uani 1.00 1 d . . .
F(5) F 0.5822(9) 0.1845(8) 0.7420(7) 0.112(2) Uani 1.00 1 d . . .
F(6) F 0.3195(8) 0.4326(7) 0.7710(5) 0.1004(19) Uani 1.00 1 d . . .
F(7) F 0.1582(12) 0.7385(10) 0.7046(7) 0.138(3) Uani 1.00 1 d . . .
F(8) F -0.0211(15) 0.392(2) 0.662(2) 0.190(6) Uani 0.60 1 d P . .
F(9) F 0.5080(13) 0.7706(13) 0.8207(16) 0.130(3) Uani 0.60 1 d P . .
F(10) F 0.212(3) 0.633(2) 0.9016(14) 0.171(8) Uani 0.60 1 d P . .
F(11) F 0.276(2) 0.536(2) 0.5752(10) 0.138(5) Uani 0.60 1 d P . .
F(12) F 0.372(4) 0.634(3) 0.628(3) 0.170(11) Uiso 0.40 1 d P . .
F(13) F 0.074(4) 0.489(4) 0.829(3) 0.179(11) Uiso 0.40 1 d P . .
F(14) F 0.439(4) 0.774(3) 0.888(3) 0.167(9) Uiso 0.40 1 d P . .
F(15) F 0.039(4) 0.377(3) 0.587(2) 0.148(8) Uiso 0.40 1 d P . .
N(1) N 0.0656(7) 0.1466(6) 0.1712(4) 0.0602(11) Uani 1.00 1 d . . .
C(6) C 0.0403(7) 0.0158(6) 0.0721(4) 0.0528(11) 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) 170.0(3) yes . . .
F(1) Sb(1) F(3) 89.1(2) yes . . .
F(1) Sb(1) F(4) 92.7(2) yes . . .
F(1) Sb(1) F(5) 94.4(3) yes . . .
F(1) Sb(1) F(6) 83.5(3) yes . . .
F(2) Sb(1) F(3) 87.5(2) yes . . .
F(2) Sb(1) F(4) 89.0(2) yes . . .
F(2) Sb(1) F(5) 95.3(4) yes . . .
F(2) Sb(1) F(6) 86.8(3) yes . . .
F(3) Sb(1) F(4) 169.9(3) yes . . .
F(3) Sb(1) F(5) 94.8(3) yes . . .
F(3) Sb(1) F(6) 85.2(2) yes . . .
F(4) Sb(1) F(5) 95.0(3) yes . . .
F(4) Sb(1) F(6) 85.2(2) yes . . .
F(5) Sb(1) F(6) 177.9(3) yes . . .
F(6) Sb(2) F(7) 179.8(3) yes . . .
F(6) Sb(2) F(8) 87.3(7) yes . . .
F(6) Sb(2) F(9) 82.3(4) yes . . .
F(6) Sb(2) F(10) 86.8(10) yes . . .
F(6) Sb(2) F(11) 84.9(8) yes . . .
F(6) Sb(2) F(12) 89.6(14) yes . . .
F(6) Sb(2) F(13) 79.5(14) yes . . .
F(6) Sb(2) F(14) 87.8(13) yes . . .
F(6) Sb(2) F(15) 81.1(13) yes . . .
F(7) Sb(2) F(8) 92.5(7) yes . . .
F(7) Sb(2) F(9) 97.8(5) yes . . .
F(7) Sb(2) F(10) 93.0(10) yes . . .
F(7) Sb(2) F(11) 95.2(8) yes . . .
F(7) Sb(2) F(12) 90.6(14) yes . . .
F(7) Sb(2) F(13) 100.3(15) yes . . .
F(7) Sb(2) F(14) 92.3(14) yes . . .
F(7) Sb(2) F(15) 98.8(13) yes . . .
F(8) Sb(2) F(9) 169.6(9) yes . . .
F(8) Sb(2) F(10) 86.9(10) yes . . .
F(8) Sb(2) F(11) 94.1(10) yes . . .
F(8) Sb(2) F(12) 119.1(11) yes . . .
F(8) Sb(2) F(13) 51.7(12) yes . . .
F(8) Sb(2) F(14) 146.2(15) yes . . .
F(8) Sb(2) F(15) 33.2(14) yes . . .
F(9) Sb(2) F(10) 91.2(7) yes . . .
F(9) Sb(2) F(11) 86.4(7) yes . . .
F(9) Sb(2) F(12) 62.3(9) yes . . .
F(9) Sb(2) F(13) 124.4(10) yes . . .
F(9) Sb(2) F(14) 32.5(13) yes . . .
F(9) Sb(2) F(15) 144.5(12) yes . . .
F(10) Sb(2) F(11) 171.7(12) yes . . .
F(10) Sb(2) F(12) 153.6(9) yes . . .
F(10) Sb(2) F(13) 36.0(9) yes . . .
F(10) Sb(2) F(14) 59.4(13) yes . . .
F(10) Sb(2) F(15) 118.8(11) yes . . .
F(11) Sb(2) F(12) 25.3(8) yes . . .
F(11) Sb(2) F(13) 142.6(9) yes . . .
F(11) Sb(2) F(14) 118.8(13) yes . . .
F(11) Sb(2) F(15) 61.1(11) yes . . .
F(12) Sb(2) F(13) 165.7(16) yes . . .
F(12) Sb(2) F(14) 94.3(14) yes . . .
F(12) Sb(2) F(15) 86.3(12) yes . . .
F(13) Sb(2) F(14) 94.5(14) yes . . .
F(13) Sb(2) F(15) 82.9(13) yes . . .
F(14) Sb(2) F(15) 168.9(19) yes . . .
S(2) S(1) N(1) 101.3(2) yes . . .
S(1) S(2) S(3) 97.44(12) yes . . .
S(2) S(3) C(6) 96.89(19) yes . . .
Sb(1) F(6) Sb(2) 156.4(3) yes . . .
Sb(2) F(8) F(13) 66.0(12) yes . . .
Sb(2) F(8) F(15) 73.4(13) yes . . .
F(13) F(8) F(15) 133(2) yes . . .
Sb(2) F(9) F(14) 68.2(13) yes . . .
Sb(2) F(10) F(13) 76(2) yes . . .
Sb(2) F(11) F(12) 73(3) yes . . .
Sb(2) F(12) F(11) 81(3) yes . . .
Sb(2) F(13) F(8) 62.3(15) yes . . .
Sb(2) F(13) F(10) 68(2) yes . . .
F(8) F(13) F(10) 129(3) yes . . .
Sb(2) F(14) F(9) 79.4(16) yes . . .
Sb(2) F(15) F(8) 73.4(13) yes . . .
S(1) N(1) C(6) 121.3(6) yes . . .
S(3) C(6) N(1) 123.1(4) yes . . .
S(3) C(6) C(6) 116.2(4) yes . . 2_555
N(1) C(6) C(6) 120.7(6) 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) 1.835(6) yes . .
Sb(1) F(2) 1.841(8) yes . .
Sb(1) F(3) 1.864(4) yes . .
Sb(1) F(4) 1.833(4) yes . .
Sb(1) F(5) 1.842(9) yes . .
Sb(1) F(6) 2.019(8) yes . .
Sb(2) F(6) 2.011(8) yes . .
Sb(2) F(7) 1.835(12) yes . .
Sb(2) F(8) 1.822(9) yes . .
Sb(2) F(9) 1.853(8) yes . .
Sb(2) F(10) 1.802(17) yes . .
Sb(2) F(11) 1.830(15) yes . .
Sb(2) F(12) 1.77(3) yes . .
Sb(2) F(13) 1.88(4) yes . .
Sb(2) F(14) 1.75(2) yes . .
Sb(2) F(15) 1.822(19) yes . .
S(1) S(2) 2.059(3) yes . .
S(1) N(1) 1.601(5) yes . .
S(2) S(3) 2.014(2) yes . .
S(3) C(6) 1.751(7) yes . .
F(8) F(13) 1.61(4) yes . .
F(8) F(15) 1.04(4) yes . .
F(9) F(14) 1.01(4) yes . .
F(10) F(13) 1.14(2) yes . .
F(11) F(12) 0.79(2) yes . .
N(1) C(6) 1.272(8) yes . .
C(6) C(6) 1.468(7) 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) 3.367(4) ? . 2_556
S(1) F(2) 3.596(6) ? . .
S(1) F(2) 3.124(7) ? . 2_666
S(1) F(3) 3.042(6) ? . .
S(1) F(3) 3.570(6) ? . 2_556
S(1) F(7) 2.989(12) ? . 2_566
S(1) F(9) 3.436(15) ? . 2_666
S(1) F(11) 3.131(16) ? . .
S(1) F(12) 3.34(3) ? . 2_666
S(1) F(15) 3.44(3) ? . .
S(2) F(1) 3.556(6) ? . 2_556
S(2) F(3) 2.886(5) ? . .
S(2) F(5) 2.944(9) ? . 2_656
S(2) F(8) 3.11(2) ? . 2_556
S(2) F(9) 3.330(15) ? . 2_666
S(2) F(12) 3.41(2) ? . 2_666
S(2) F(13) 3.38(3) ? . 2_556
S(2) F(15) 3.51(3) ? . 2_556
S(3) F(1) 3.410(6) ? . 2_556
S(3) F(4) 3.153(4) ? . 1_444
S(3) F(5) 3.205(9) ? . 2_656
S(3) F(9) 3.076(9) ? . 2_666
S(3) F(10) 3.21(2) ? . 1_544
S(3) F(13) 3.26(4) ? . 2_556
F(1) S(1) 3.367(4) ? . 2_556
F(1) S(2) 3.556(6) ? . 2_556
F(1) S(3) 3.410(6) ? . 2_556
F(1) F(4) 3.129(9) ? . 2_667
F(1) F(7) 3.484(11) ? . 1_545
F(1) F(9) 3.456(18) ? . 2_667
F(1) F(10) 3.55(2) ? . 2_667
F(1) F(14) 3.01(3) ? . 2_667
F(1) N(1) 3.121(6) ? . 2_556
F(1) C(6) 3.104(8) ? . 2_556
F(2) S(1) 3.596(6) ? . .
F(2) S(1) 3.124(7) ? . 2_666
F(2) F(8) 3.568(19) ? . 1_655
F(2) F(11) 3.017(18) ? . 2_666
F(2) F(12) 3.12(3) ? . 2_666
F(2) N(1) 3.227(6) ? . 2_666
F(3) S(1) 3.042(6) ? . .
F(3) S(1) 3.570(6) ? . 2_556
F(3) S(2) 2.886(5) ? . .
F(3) F(3) 3.244(8) ? . 2_556
F(4) S(3) 3.153(4) ? . 1_666
F(4) F(1) 3.129(9) ? . 2_667
F(4) F(4) 3.550(10) ? . 2_667
F(4) F(6) 3.292(9) ? . 2_667
F(4) F(10) 2.97(2) ? . 2_667
F(4) F(13) 3.21(4) ? . 2_667
F(4) N(1) 3.393(8) ? . 2_666
F(5) S(2) 2.944(10) ? . 2_656
F(5) S(3) 3.205(9) ? . 2_656
F(5) F(8) 3.34(2) ? . 1_655
F(5) F(10) 3.448(15) ? . 2_667
F(5) F(13) 3.37(3) ? . 1_655
F(6) F(4) 3.292(9) ? . 2_667
F(7) S(1) 2.989(12) ? . 2_566
F(7) F(1) 3.484(11) ? . 1_565
F(7) F(11) 3.382(15) ? . 2_566
F(7) F(15) 2.89(2) ? . 2_566
F(7) N(1) 2.916(13) ? . 2_566
F(8) S(2) 3.11(2) ? . 2_556
F(8) F(2) 3.568(19) ? . 1_455
F(8) F(5) 3.34(2) ? . 1_455
F(8) F(11) 3.45(3) ? . 2_566
F(9) S(1) 3.436(15) ? . 2_666
F(9) S(2) 3.330(15) ? . 2_666
F(9) S(3) 3.076(9) ? . 2_666
F(9) F(1) 3.456(18) ? . 2_667
F(9) N(1) 3.220(14) ? . 2_666
F(9) C(6) 3.037(10) ? . 2_666
F(10) S(3) 3.21(2) ? . 1_566
F(10) F(1) 3.55(2) ? . 2_667
F(10) F(4) 2.97(2) ? . 2_667
F(10) F(5) 3.448(15) ? . 2_667
F(11) S(1) 3.131(16) ? . .
F(11) F(2) 3.017(18) ? . 2_666
F(11) F(7) 3.382(15) ? . 2_566
F(11) F(8) 3.45(3) ? . 2_566
F(11) F(15) 3.43(4) ? . 2_566
F(12) S(1) 3.34(3) ? . 2_666
F(12) S(2) 3.41(2) ? . 2_666
F(12) F(2) 3.12(3) ? . 2_666
F(13) S(2) 3.38(3) ? . 2_556
F(13) S(3) 3.26(4) ? . 2_556
F(13) F(4) 3.21(4) ? . 2_667
F(13) F(5) 3.37(3) ? . 1_455
F(14) F(1) 3.01(3) ? . 2_667
F(15) S(1) 3.44(3) ? . .
F(15) S(2) 3.51(3) ? . 2_556
F(15) F(7) 2.89(2) ? . 2_566
F(15) F(11) 3.43(4) ? . 2_566
F(15) F(15) 3.54(5) ? . 2_566
N(1) F(1) 3.121(6) ? . 2_556
N(1) F(2) 3.227(6) ? . 2_666
N(1) F(4) 3.393(8) ? . 2_666
N(1) F(7) 2.916(13) ? . 2_566
N(1) F(9) 3.220(14) ? . 2_666
C(6) F(1) 3.104(8) ? . 2_556
C(6) F(9) 3.037(10) ? . 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) -173.0(5) ? . . . .
F(2) Sb(1) F(6) Sb(2) 4.5(5) ? . . . .
F(3) Sb(1) F(6) Sb(2) -83.3(5) ? . . . .
F(4) Sb(1) F(6) Sb(2) 93.7(5) ? . . . .
F(6) Sb(2) F(8) F(13) 78.7(19) ? . . . .
F(6) Sb(2) F(8) F(15) -78(2) ? . . . .
F(8) Sb(2) F(6) Sb(1) 119.5(10) ? . . . .
F(6) Sb(2) F(9) F(14) -98(2) ? . . . .
F(9) Sb(2) F(6) Sb(1) -61.8(7) ? . . . .
F(6) Sb(2) F(10) F(13) -76(2) ? . . . .
F(10) Sb(2) F(6) Sb(1) -153.4(7) ? . . . .
F(6) Sb(2) F(11) F(12) -100(3) ? . . . .
F(11) Sb(2) F(6) Sb(1) 25.2(7) ? . . . .
F(6) Sb(2) F(12) F(11) 79(3) ? . . . .
F(12) Sb(2) F(6) Sb(1) 0.3(6) ? . . . .
F(6) Sb(2) F(13) F(8) -95.0(14) ? . . . .
F(6) Sb(2) F(13) F(10) 99(2) ? . . . .
F(13) Sb(2) F(6) Sb(1) 171.0(9) ? . . . .
F(6) Sb(2) F(14) F(9) 79(2) ? . . . .
F(14) Sb(2) F(6) Sb(1) -93.9(13) ? . . . .
F(6) Sb(2) F(15) F(8) 99(2) ? . . . .
F(15) Sb(2) F(6) Sb(1) 86.7(12) ? . . . .
F(7) Sb(2) F(8) F(13) -101.2(19) ? . . . .
F(7) Sb(2) F(8) F(15) 102(2) ? . . . .
F(7) Sb(2) F(9) F(14) 82(2) ? . . . .
F(7) Sb(2) F(10) F(13) 103(2) ? . . . .
F(7) Sb(2) F(11) F(12) 80(3) ? . . . .
F(7) Sb(2) F(12) F(11) -101(3) ? . . . .
F(7) Sb(2) F(13) F(8) 85.0(14) ? . . . .
F(7) Sb(2) F(13) F(10) -81(2) ? . . . .
F(7) Sb(2) F(14) F(9) -101(2) ? . . . .
F(7) Sb(2) F(15) F(8) -81(2) ? . . . .
F(8) Sb(2) F(9) F(14) -91(6) ? . . . .
F(9) Sb(2) F(8) F(13) 72(5) ? . . . .
F(9) Sb(2) F(8) F(15) -85(6) ? . . . .
F(8) Sb(2) F(10) F(13) 11(2) ? . . . .
F(10) Sb(2) F(8) F(13) -8(2) ? . . . .
F(10) Sb(2) F(8) F(15) -165(2) ? . . . .
F(8) Sb(2) F(11) F(12) 173(3) ? . . . .
F(11) Sb(2) F(8) F(13) 163(2) ? . . . .
F(11) Sb(2) F(8) F(15) 7(2) ? . . . .
F(8) Sb(2) F(12) F(11) -8(4) ? . . . .
F(12) Sb(2) F(8) F(13) 167(2) ? . . . .
F(12) Sb(2) F(8) F(15) 10(3) ? . . . .
F(8) Sb(2) F(13) F(10) -166(3) ? . . . .
F(13) Sb(2) F(8) F(15) -156(3) ? . . . .
F(8) Sb(2) F(14) F(9) 161.1(16) ? . . . .
F(14) Sb(2) F(8) F(13) -3(3) ? . . . .
F(14) Sb(2) F(8) F(15) -160(3) ? . . . .
F(15) Sb(2) F(8) F(13) 156(3) ? . . . .
F(9) Sb(2) F(10) F(13) -159(2) ? . . . .
F(10) Sb(2) F(9) F(14) -11(2) ? . . . .
F(9) Sb(2) F(11) F(12) -17(3) ? . . . .
F(11) Sb(2) F(9) F(14) 177(2) ? . . . .
F(9) Sb(2) F(12) F(11) 161(4) ? . . . .
F(12) Sb(2) F(9) F(14) 168(3) ? . . . .
F(9) Sb(2) F(13) F(8) -168.0(10) ? . . . .
F(9) Sb(2) F(13) F(10) 26(3) ? . . . .
F(13) Sb(2) F(9) F(14) -26(3) ? . . . .
F(9) Sb(2) F(15) F(8) 162.0(17) ? . . . .
F(15) Sb(2) F(9) F(14) -161(3) ? . . . .
F(10) Sb(2) F(12) F(11) 161(2) ? . . . .
F(12) Sb(2) F(10) F(13) -159(4) ? . . . .
F(10) Sb(2) F(13) F(8) 166(3) ? . . . .
F(10) Sb(2) F(14) F(9) 167(3) ? . . . .
F(14) Sb(2) F(10) F(13) -166(3) ? . . . .
F(10) Sb(2) F(15) F(8) 17(3) ? . . . .
F(15) Sb(2) F(10) F(13) 2(3) ? . . . .
F(11) Sb(2) F(13) F(8) -28(3) ? . . . .
F(11) Sb(2) F(13) F(10) 166(2) ? . . . .
F(13) Sb(2) F(11) F(12) -165(4) ? . . . .
F(11) Sb(2) F(14) F(9) -4(3) ? . . . .
F(14) Sb(2) F(11) F(12) -15(4) ? . . . .
F(11) Sb(2) F(15) F(8) -172(3) ? . . . .
F(15) Sb(2) F(11) F(12) 178(4) ? . . . .
F(12) Sb(2) F(13) F(8) -54(7) ? . . . .
F(12) Sb(2) F(13) F(10) 140(5) ? . . . .
F(13) Sb(2) F(12) F(11) 39(8) ? . . . .
F(12) Sb(2) F(14) F(9) -10(2) ? . . . .
F(14) Sb(2) F(12) F(11) 167(3) ? . . . .
F(12) Sb(2) F(15) F(8) -171(2) ? . . . .
F(15) Sb(2) F(12) F(11) -2(3) ? . . . .
F(13) Sb(2) F(14) F(9) 158(2) ? . . . .
F(14) Sb(2) F(13) F(8) 178.2(19) ? . . . .
F(14) Sb(2) F(13) F(10) 12(3) ? . . . .
F(13) Sb(2) F(15) F(8) 18(2) ? . . . .
F(15) Sb(2) F(13) F(8) -12.7(18) ? . . . .
F(15) Sb(2) F(13) F(10) -179(2) ? . . . .
F(14) Sb(2) F(15) F(8) 96(8) ? . . . .
F(15) Sb(2) F(14) F(9) 82(8) ? . . . .
S(2) S(1) N(1) C(6) -0.1(3) ? . . . .
N(1) S(1) S(2) S(3) 0.4(2) ? . . . .
S(1) S(2) S(3) C(6) -0.5(2) ? . . . .
S(2) S(3) C(6) N(1) 0.5(5) ? . . . .
S(2) S(3) C(6) C(6) -178.9(3) ? . . . 2_555
Sb(2) F(8) F(13) F(10) 17(4) ? . . . .
F(13) F(8) F(15) Sb(2) -30(3) ? . . . .
F(15) F(8) F(13) Sb(2) 32(4) ? . . . .
F(15) F(8) F(13) F(10) 49(7) ? . . . .
Sb(2) F(10) F(13) F(8) -16(4) ? . . . .
S(1) N(1) C(6) S(3) -0.3(5) ? . . . .
S(1) N(1) C(6) C(6) 179.1(4) ? . . . 2_555
S(3) C(6) C(6) N(1) -0.6(7) ? . . 2_555 2_555
N(1) C(6) C(6) S(3) 0.6(7) ? . . 2_555 2_555
