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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/4/31/63/4316372.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_4316372
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                103.195(11)
_cell_angle_beta                 101.472(13)
_cell_angle_gamma                118.682(15)
_cell_formula_units_Z            2
_cell_length_a                   8.4398(15)
_cell_length_b                   8.971(2)
_cell_length_c                   10.566(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      22.9
_cell_volume                     637.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.1
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1890
_diffrn_reflns_theta_full        23.01
_diffrn_reflns_theta_max         23.01
_diffrn_standards_decay_%        1.24
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.838
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            deep-green-plate
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.67
_refine_diff_density_min         -2.59
_refine_ls_extinction_coef       15(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1461
_refine_ls_R_factor_gt           0.0472
_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)
    4.0472    0.5628    3.4635
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1461
_reflns_number_total             1768
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100760t_si_002_1.cif
_cod_data_source_block           green_dirad_sb2f11_296K
_cod_original_formula_sum        'C F11 N S3 Sb2 '
_cod_database_code               4316372
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 0.45833(7) 0.31187(7) 0.75800(5) 0.03584(19) Uani 1.00 1 d . . .
Sb(2) Sb 0.25157(7) 0.62092(7) 0.73714(6) 0.0412(2) Uani 1.00 1 d . . .
S(1) S 0.1427(3) 0.1733(2) 0.33230(19) 0.0433(5) Uani 1.00 1 d . . .
S(2) S 0.1700(3) -0.0473(2) 0.3132(2) 0.0437(5) Uani 1.00 1 d . . .
S(3) S 0.0841(3) -0.1504(2) 0.1029(2) 0.0453(5) Uani 1.00 1 d . . .
F(1) F 0.3269(7) 0.1952(6) 0.8624(5) 0.0546(15) Uani 1.00 1 d . . .
F(2) F 0.5587(8) 0.4384(7) 0.6488(6) 0.0689(18) Uani 1.00 1 d . . .
F(3) F 0.2389(7) 0.1375(7) 0.5966(5) 0.0614(14) Uani 1.00 1 d . . .
F(4) F 0.6569(7) 0.5061(7) 0.9161(6) 0.0711(15) Uani 1.00 1 d . . .
F(5) F 0.5776(9) 0.1860(8) 0.7402(7) 0.073(2) Uani 1.00 1 d . . .
F(6) F 0.3201(8) 0.4439(7) 0.7791(6) 0.0624(18) Uani 1.00 1 d . . .
F(7) F 0.1875(9) 0.7784(8) 0.6972(7) 0.076(2) Uani 1.00 1 d . . .
F(8) F 0.0009(10) 0.4431(12) 0.7035(14) 0.130(4) Uani 0.80 1 d P . .
F(9) F 0.5118(10) 0.7744(10) 0.7832(12) 0.103(3) Uani 0.80 1 d P . .
F(10) F 0.2837(17) 0.7074(15) 0.9224(8) 0.109(4) Uani 0.80 1 d P . .
F(11) F 0.2263(18) 0.5126(15) 0.5620(8) 0.118(4) Uani 0.80 1 d P . .
F(12) F 0.414(2) 0.675(4) 0.6386(19) 0.109(12) Uiso 0.20 1 d P . .
F(13) F 0.104(3) 0.539(4) 0.841(2) 0.123(15) Uiso 0.20 1 d P . .
F(14) F 0.457(2) 0.792(5) 0.8961(19) 0.128(15) Uiso 0.20 1 d P . .
F(15) F 0.067(3) 0.404(3) 0.595(2) 0.093(10) Uiso 0.20 1 d P . .
N(1) N 0.0644(8) 0.1451(8) 0.1721(7) 0.0378(17) Uani 1.00 1 d . . .
C(1) C 0.0373(9) 0.0110(9) 0.0729(7) 0.0318(17) 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)
;
S S 0.125 0.123
;
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)
;
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) 170.3(3) yes . . .
F(1) Sb(1) F(3) 89.0(2) yes . . .
F(1) Sb(1) F(4) 91.8(2) yes . . .
F(1) Sb(1) F(5) 94.4(3) yes . . .
F(1) Sb(1) F(6) 83.8(3) yes . . .
F(2) Sb(1) F(3) 87.4(2) yes . . .
F(2) Sb(1) F(4) 90.4(2) yes . . .
F(2) Sb(1) F(5) 94.9(3) yes . . .
F(2) Sb(1) F(6) 86.9(3) yes . . .
F(3) Sb(1) F(4) 170.6(3) yes . . .
F(3) Sb(1) F(5) 94.3(2) yes . . .
F(3) Sb(1) F(6) 85.0(2) 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) 178.1(2) yes . . .
F(6) Sb(2) F(7) 179.28(18) yes . . .
F(6) Sb(2) F(8) 86.3(4) yes . . .
F(6) Sb(2) F(9) 84.1(3) yes . . .
F(6) Sb(2) F(10) 87.5(5) yes . . .
F(6) Sb(2) F(11) 84.3(5) yes . . .
F(6) Sb(2) F(12) 89.1(12) yes . . .
F(6) Sb(2) F(13) 80.2(14) yes . . .
F(6) Sb(2) F(14) 85.1(16) yes . . .
F(6) Sb(2) F(15) 76.8(10) yes . . .
F(7) Sb(2) F(8) 93.3(4) yes . . .
F(7) Sb(2) F(9) 96.3(4) yes . . .
F(7) Sb(2) F(10) 93.1(5) yes . . .
F(7) Sb(2) F(11) 95.2(5) yes . . .
F(7) Sb(2) F(12) 90.8(12) yes . . .
F(7) Sb(2) F(13) 99.9(14) yes . . .
F(7) Sb(2) F(14) 95.6(16) yes . . .
F(7) Sb(2) F(15) 102.4(10) yes . . .
F(8) Sb(2) F(9) 170.2(5) yes . . .
F(8) Sb(2) F(10) 88.2(5) yes . . .
F(8) Sb(2) F(11) 90.6(5) yes . . .
F(8) Sb(2) F(12) 136.7(7) yes . . .
F(8) Sb(2) F(13) 43.2(7) yes . . .
F(8) Sb(2) F(14) 132.9(9) yes . . .
F(8) Sb(2) F(15) 45.7(10) yes . . .
F(9) Sb(2) F(10) 89.4(5) yes . . .
F(9) Sb(2) F(11) 90.4(5) yes . . .
F(9) Sb(2) F(12) 45.3(6) yes . . .
F(9) Sb(2) F(13) 132.4(7) yes . . .
F(9) Sb(2) F(14) 44.1(8) yes . . .
F(9) Sb(2) F(15) 133.0(10) yes . . .
F(10) Sb(2) F(11) 171.7(7) yes . . .
F(10) Sb(2) F(12) 134.6(6) yes . . .
F(10) Sb(2) F(13) 45.5(6) yes . . .
F(10) Sb(2) F(14) 45.3(8) yes . . .
F(10) Sb(2) F(15) 131.4(9) yes . . .
F(11) Sb(2) F(12) 46.1(6) yes . . .
F(11) Sb(2) F(13) 131.8(8) yes . . .
F(11) Sb(2) F(14) 134.1(9) yes . . .
F(11) Sb(2) F(15) 45.7(9) yes . . .
F(12) Sb(2) F(13) 169.4(18) yes . . .
F(12) Sb(2) F(14) 89.3(9) yes . . .
F(12) Sb(2) F(15) 91.4(11) yes . . .
F(13) Sb(2) F(14) 89.7(9) yes . . .
F(13) Sb(2) F(15) 86.3(11) yes . . .
F(14) Sb(2) F(15) 161.9(19) yes . . .
S(2) S(1) N(1) 101.1(3) yes . . .
S(1) S(2) S(3) 97.57(14) yes . . .
S(2) S(3) C(1) 96.9(2) yes . . .
Sb(1) F(6) Sb(2) 151.5(3) yes . . .
Sb(2) F(8) F(13) 68.1(11) yes . . .
Sb(2) F(8) F(15) 66.6(8) yes . . .
F(13) F(8) F(15) 128.6(17) yes . . .
Sb(2) F(9) F(12) 67.8(9) yes . . .
Sb(2) F(9) F(14) 67.6(8) yes . . .
F(12) F(9) F(14) 135.3(13) yes . . .
Sb(2) F(10) F(13) 66.5(10) yes . . .
Sb(2) F(10) F(14) 66.2(8) yes . . .
F(13) F(10) F(14) 130.3(17) yes . . .
Sb(2) F(11) F(12) 68.3(10) yes . . .
Sb(2) F(11) F(15) 67.8(9) yes . . .
F(12) F(11) F(15) 135.3(13) yes . . .
Sb(2) F(12) F(9) 66.9(10) yes . . .
Sb(2) F(12) F(11) 65.7(10) yes . . .
F(9) F(12) F(11) 130.5(19) yes . . .
Sb(2) F(13) F(8) 68.7(11) yes . . .
Sb(2) F(13) F(10) 68.1(11) yes . . .
F(8) F(13) F(10) 135(2) yes . . .
Sb(2) F(14) F(9) 68.3(8) yes . . .
Sb(2) F(14) F(10) 68.5(8) yes . . .
F(9) F(14) F(10) 136.7(15) yes . . .
Sb(2) F(15) F(8) 67.7(9) yes . . .
Sb(2) F(15) F(11) 66.5(7) yes . . .
F(8) F(15) F(11) 132.6(15) yes . . .
S(1) N(1) C(1) 121.5(7) yes . . .
S(3) C(1) N(1) 122.9(6) yes . . .
S(3) C(1) C(1) 117.4(6) yes . . 2_555
N(1) C(1) C(1) 119.7(8) 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) 1.856(6) yes . .
Sb(1) F(2) 1.844(7) yes . .
Sb(1) F(3) 1.879(4) yes . .
Sb(1) F(4) 1.841(4) yes . .
Sb(1) F(5) 1.842(9) yes . .
Sb(1) F(6) 2.030(8) yes . .
Sb(2) F(6) 2.038(7) yes . .
Sb(2) F(7) 1.839(8) yes . .
Sb(2) F(8) 1.830(7) yes . .
Sb(2) F(9) 1.823(7) yes . .
Sb(2) F(10) 1.844(9) yes . .
Sb(2) F(11) 1.799(9) yes . .
Sb(2) F(12) 1.83(2) yes . .
Sb(2) F(13) 1.82(2) yes . .
Sb(2) F(14) 1.814(17) yes . .
Sb(2) F(15) 1.816(17) yes . .
S(1) S(2) 2.069(4) yes . .
S(1) N(1) 1.602(7) yes . .
S(2) S(3) 2.023(2) yes . .
S(3) C(1) 1.749(10) yes . .
F(8) F(13) 1.35(2) yes . .
F(8) F(15) 1.42(3) yes . .
F(9) F(12) 1.41(2) yes . .
F(9) F(14) 1.37(2) yes . .
F(10) F(13) 1.42(2) yes . .
F(10) F(14) 1.41(2) yes . .
F(11) F(12) 1.42(2) yes . .
F(11) F(15) 1.40(2) yes . .
N(1) C(1) 1.289(10) yes . .
C(1) C(1) 1.472(11) 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) 3.456(4) ? . 2_556
S(1) F(2) 3.585(5) ? . .
S(1) F(2) 3.095(6) ? . 2_666
S(1) F(3) 2.885(6) ? . .
S(1) F(3) 3.465(6) ? . 2_556
S(1) F(7) 2.988(9) ? . 2_566
S(1) F(9) 3.251(11) ? . 2_666
S(1) F(11) 3.089(12) ? . .
S(1) F(12) 3.22(2) ? . 2_666
S(1) F(15) 3.43(2) ? . .
S(2) F(3) 2.858(5) ? . .
S(2) F(3) 3.529(7) ? . 2_556
S(2) F(5) 3.018(9) ? . 2_656
S(2) F(8) 3.069(11) ? . 2_556
S(2) F(9) 3.187(10) ? . 2_666
S(2) F(12) 3.32(2) ? . 2_666
S(2) F(13) 3.59(3) ? . 2_556
S(2) F(15) 3.35(2) ? . 2_556
S(3) F(1) 3.400(7) ? . 2_556
S(3) F(4) 3.181(4) ? . 1_444
S(3) F(5) 3.200(8) ? . 2_656
S(3) F(8) 3.581(14) ? . 2_556
S(3) F(9) 3.151(6) ? . 2_666
S(3) F(10) 3.215(15) ? . 1_544
S(3) F(13) 3.54(3) ? . 1_544
S(3) F(13) 3.33(3) ? . 2_556
F(1) S(1) 3.456(4) ? . 2_556
F(1) S(3) 3.400(7) ? . 2_556
F(1) F(4) 3.054(9) ? . 2_667
F(1) F(7) 3.224(8) ? . 1_545
F(1) F(10) 3.178(14) ? . 2_667
F(1) F(14) 2.77(3) ? . 2_667
F(1) N(1) 3.114(7) ? . 2_556
F(1) C(1) 3.048(9) ? . 2_556
F(2) S(1) 3.585(5) ? . .
F(2) S(1) 3.095(6) ? . 2_666
F(2) F(11) 3.120(14) ? . 2_666
F(2) F(12) 3.06(2) ? . 2_666
F(2) N(1) 3.260(6) ? . 2_666
F(3) S(1) 2.885(6) ? . .
F(3) S(1) 3.465(6) ? . 2_556
F(3) S(2) 2.858(5) ? . .
F(3) S(2) 3.529(7) ? . 2_556
F(3) F(3) 3.376(6) ? . 2_556
F(3) F(7) 3.478(10) ? . 1_545
F(4) S(3) 3.181(4) ? . 1_666
F(4) F(1) 3.054(9) ? . 2_667
F(4) F(4) 3.441(10) ? . 2_667
F(4) F(6) 3.102(9) ? . 2_667
F(4) F(10) 2.984(16) ? . 2_667
F(4) F(13) 3.17(3) ? . 2_667
F(4) F(14) 3.57(4) ? . 2_667
F(4) N(1) 3.366(9) ? . 2_666
F(5) S(2) 3.018(9) ? . 2_656
F(5) S(3) 3.200(8) ? . 2_656
F(5) F(7) 3.392(8) ? . 1_545
F(5) F(8) 3.359(12) ? . 1_655
F(5) F(10) 3.271(11) ? . 2_667
F(6) F(4) 3.102(9) ? . 2_667
F(7) S(1) 2.988(9) ? . 2_566
F(7) F(1) 3.224(8) ? . 1_565
F(7) F(3) 3.478(10) ? . 1_565
F(7) F(5) 3.392(8) ? . 1_565
F(7) F(11) 3.269(10) ? . 2_566
F(7) F(15) 2.92(2) ? . 2_566
F(7) N(1) 3.006(12) ? . 2_566
F(8) S(2) 3.069(11) ? . 2_556
F(8) S(3) 3.581(14) ? . 2_556
F(8) F(5) 3.359(12) ? . 1_455
F(8) F(11) 3.287(19) ? . 2_566
F(9) S(1) 3.251(11) ? . 2_666
F(9) S(2) 3.187(10) ? . 2_666
F(9) S(3) 3.151(6) ? . 2_666
F(9) N(1) 3.198(12) ? . 2_666
F(9) C(1) 3.135(9) ? . 2_666
F(10) S(3) 3.215(15) ? . 1_566
F(10) F(1) 3.178(14) ? . 2_667
F(10) F(4) 2.984(16) ? . 2_667
F(10) F(5) 3.271(11) ? . 2_667
F(11) S(1) 3.089(12) ? . .
F(11) F(2) 3.120(14) ? . 2_666
F(11) F(7) 3.269(10) ? . 2_566
F(11) F(8) 3.287(19) ? . 2_566
F(11) F(15) 3.19(3) ? . 2_566
F(12) S(1) 3.22(2) ? . 2_666
F(12) S(2) 3.32(2) ? . 2_666
F(12) F(2) 3.06(2) ? . 2_666
F(13) S(2) 3.59(3) ? . 2_556
F(13) S(3) 3.54(3) ? . 1_566
F(13) S(3) 3.33(3) ? . 2_556
F(13) F(4) 3.17(3) ? . 2_667
F(14) F(1) 2.77(3) ? . 2_667
F(14) F(4) 3.57(4) ? . 2_667
F(14) F(14) 3.51(6) ? . 2_677
F(15) S(1) 3.43(2) ? . .
F(15) S(2) 3.35(2) ? . 2_556
F(15) F(7) 2.92(2) ? . 2_566
F(15) F(11) 3.19(3) ? . 2_566
F(15) F(15) 3.29(4) ? . 2_566
N(1) F(1) 3.114(7) ? . 2_556
N(1) F(2) 3.260(6) ? . 2_666
N(1) F(4) 3.366(9) ? . 2_666
N(1) F(7) 3.006(12) ? . 2_566
N(1) F(9) 3.198(12) ? . 2_666
C(1) F(1) 3.048(9) ? . 2_556
C(1) F(9) 3.135(9) ? . 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) -175.5(4) ? . . . .
F(2) Sb(1) F(6) Sb(2) 1.6(4) ? . . . .
F(3) Sb(1) F(6) Sb(2) -86.0(5) ? . . . .
F(4) Sb(1) F(6) Sb(2) 92.3(5) ? . . . .
F(6) Sb(2) F(8) F(13) 80(2) ? . . . .
F(6) Sb(2) F(8) F(15) -75.2(14) ? . . . .
F(8) Sb(2) F(6) Sb(1) 133.1(6) ? . . . .
F(6) Sb(2) F(9) F(12) 94.6(18) ? . . . .
F(6) Sb(2) F(9) F(14) -89(2) ? . . . .
F(9) Sb(2) F(6) Sb(1) -48.9(6) ? . . . .
F(6) Sb(2) F(10) F(13) -79(2) ? . . . .
F(6) Sb(2) F(10) F(14) 86(2) ? . . . .
F(10) Sb(2) F(6) Sb(1) -138.5(5) ? . . . .
F(6) Sb(2) F(11) F(12) -94.4(17) ? . . . .
F(6) Sb(2) F(11) F(15) 77.2(15) ? . . . .
F(11) Sb(2) F(6) Sb(1) 42.1(6) ? . . . .
F(6) Sb(2) F(12) F(9) -82.6(13) ? . . . .
F(6) Sb(2) F(12) F(11) 82.9(13) ? . . . .
F(12) Sb(2) F(6) Sb(1) -3.8(6) ? . . . .
F(6) Sb(2) F(13) F(8) -95.0(16) ? . . . .
F(6) Sb(2) F(13) F(10) 96.1(15) ? . . . .
F(13) Sb(2) F(6) Sb(1) 176.3(7) ? . . . .
F(6) Sb(2) F(14) F(9) 86.6(17) ? . . . .
F(6) Sb(2) F(14) F(10) -91.3(17) ? . . . .
F(14) Sb(2) F(6) Sb(1) -93.2(8) ? . . . .
F(6) Sb(2) F(15) F(8) 97.8(11) ? . . . .
F(6) Sb(2) F(15) F(11) -94.9(13) ? . . . .
F(15) Sb(2) F(6) Sb(1) 87.9(10) ? . . . .
F(7) Sb(2) F(8) F(13) -101(2) ? . . . .
F(7) Sb(2) F(8) F(15) 104.2(14) ? . . . .
F(7) Sb(2) F(9) F(12) -84.8(18) ? . . . .
F(7) Sb(2) F(9) F(14) 92(2) ? . . . .
F(7) Sb(2) F(10) F(13) 101(2) ? . . . .
F(7) Sb(2) F(10) F(14) -95(2) ? . . . .
F(7) Sb(2) F(11) F(12) 86.1(17) ? . . . .
F(7) Sb(2) F(11) F(15) -102.4(15) ? . . . .
F(7) Sb(2) F(12) F(9) 98.1(13) ? . . . .
F(7) Sb(2) F(12) F(11) -96.4(13) ? . . . .
F(7) Sb(2) F(13) F(8) 84.3(16) ? . . . .
F(7) Sb(2) F(13) F(10) -84.6(15) ? . . . .
F(7) Sb(2) F(14) F(9) -93.3(17) ? . . . .
F(7) Sb(2) F(14) F(10) 88.8(17) ? . . . .
F(7) Sb(2) F(15) F(8) -82.4(12) ? . . . .
F(7) Sb(2) F(15) F(11) 85.0(13) ? . . . .
F(8) Sb(2) F(10) F(13) 8(2) ? . . . .
F(8) Sb(2) F(10) F(14) 172(2) ? . . . .
F(10) Sb(2) F(8) F(13) -8(2) ? . . . .
F(10) Sb(2) F(8) F(15) -162.8(15) ? . . . .
F(8) Sb(2) F(11) F(12) 179.4(17) ? . . . .
F(8) Sb(2) F(11) F(15) -9.0(16) ? . . . .
F(11) Sb(2) F(8) F(13) 164(2) ? . . . .
F(11) Sb(2) F(8) F(15) 9.0(15) ? . . . .
F(8) Sb(2) F(12) F(9) -166.3(7) ? . . . .
F(8) Sb(2) F(12) F(11) -1(2) ? . . . .
F(12) Sb(2) F(8) F(13) 164(2) ? . . . .
F(12) Sb(2) F(8) F(15) 10(2) ? . . . .
F(8) Sb(2) F(13) F(10) -169(3) ? . . . .
F(13) Sb(2) F(8) F(15) -155(2) ? . . . .
F(8) Sb(2) F(14) F(9) 166.9(7) ? . . . .
F(8) Sb(2) F(14) F(10) -11(3) ? . . . .
F(14) Sb(2) F(8) F(13) -0(2) ? . . . .
F(14) Sb(2) F(8) F(15) -155(2) ? . . . .
F(8) Sb(2) F(15) F(11) 167(2) ? . . . .
F(15) Sb(2) F(8) F(13) 155(2) ? . . . .
F(9) Sb(2) F(10) F(13) -163(2) ? . . . .
F(9) Sb(2) F(10) F(14) 1(2) ? . . . .
F(10) Sb(2) F(9) F(12) -177.9(18) ? . . . .
F(10) Sb(2) F(9) F(14) -1(2) ? . . . .
F(9) Sb(2) F(11) F(12) -10.3(18) ? . . . .
F(9) Sb(2) F(11) F(15) 161.3(16) ? . . . .
F(11) Sb(2) F(9) F(12) 10.4(18) ? . . . .
F(11) Sb(2) F(9) F(14) -173(2) ? . . . .
F(9) Sb(2) F(12) F(11) 165(2) ? . . . .
F(12) Sb(2) F(9) F(14) 176(3) ? . . . .
F(9) Sb(2) F(13) F(8) -167.7(7) ? . . . .
F(9) Sb(2) F(13) F(10) 23(2) ? . . . .
F(13) Sb(2) F(9) F(12) 166(2) ? . . . .
F(13) Sb(2) F(9) F(14) -18(3) ? . . . .
F(9) Sb(2) F(14) F(10) -178(3) ? . . . .
F(14) Sb(2) F(9) F(12) -176(3) ? . . . .
F(9) Sb(2) F(15) F(8) 166.6(8) ? . . . .
F(9) Sb(2) F(15) F(11) -26(2) ? . . . .
F(15) Sb(2) F(9) F(12) 29(2) ? . . . .
F(15) Sb(2) F(9) F(14) -155(2) ? . . . .
F(10) Sb(2) F(12) F(9) 3(2) ? . . . .
F(10) Sb(2) F(12) F(11) 168.5(10) ? . . . .
F(12) Sb(2) F(10) F(13) -165(2) ? . . . .
F(12) Sb(2) F(10) F(14) -1(2) ? . . . .
F(10) Sb(2) F(13) F(8) 169(3) ? . . . .
F(13) Sb(2) F(10) F(14) 164(3) ? . . . .
F(10) Sb(2) F(14) F(9) 178(3) ? . . . .
F(14) Sb(2) F(10) F(13) -164(3) ? . . . .
F(10) Sb(2) F(15) F(8) 23(2) ? . . . .
F(10) Sb(2) F(15) F(11) -169.4(10) ? . . . .
F(15) Sb(2) F(10) F(13) -9(2) ? . . . .
F(15) Sb(2) F(10) F(14) 156(2) ? . . . .
F(11) Sb(2) F(12) F(9) -165(2) ? . . . .
F(12) Sb(2) F(11) F(15) 172(2) ? . . . .
F(11) Sb(2) F(13) F(8) -22(2) ? . . . .
F(11) Sb(2) F(13) F(10) 169.3(10) ? . . . .
F(13) Sb(2) F(11) F(12) -166(2) ? . . . .
F(13) Sb(2) F(11) F(15) 6(2) ? . . . .
F(11) Sb(2) F(14) F(9) 9(3) ? . . . .
F(11) Sb(2) F(14) F(10) -168.4(9) ? . . . .
F(14) Sb(2) F(11) F(12) -17(2) ? . . . .
F(14) Sb(2) F(11) F(15) 155(2) ? . . . .
F(11) Sb(2) F(15) F(8) -167(2) ? . . . .
F(15) Sb(2) F(11) F(12) -172(2) ? . . . .
F(12) Sb(2) F(13) F(8) -95(4) ? . . . .
F(12) Sb(2) F(13) F(10) 96(4) ? . . . .
F(13) Sb(2) F(12) F(9) -82(4) ? . . . .
F(13) Sb(2) F(12) F(11) 83(4) ? . . . .
F(12) Sb(2) F(14) F(9) -3(2) ? . . . .
F(12) Sb(2) F(14) F(10) 179.5(16) ? . . . .
F(14) Sb(2) F(12) F(9) 3(2) ? . . . .
F(14) Sb(2) F(12) F(11) 168(2) ? . . . .
F(12) Sb(2) F(15) F(8) -173.4(16) ? . . . .
F(12) Sb(2) F(15) F(11) -6.1(17) ? . . . .
F(15) Sb(2) F(12) F(9) -159.4(16) ? . . . .
F(15) Sb(2) F(12) F(11) 6.0(17) ? . . . .
F(13) Sb(2) F(14) F(9) 167(2) ? . . . .
F(13) Sb(2) F(14) F(10) -11(2) ? . . . .
F(14) Sb(2) F(13) F(8) 180(2) ? . . . .
F(14) Sb(2) F(13) F(10) 11(2) ? . . . .
F(13) Sb(2) F(15) F(8) 16.9(17) ? . . . .
F(13) Sb(2) F(15) F(11) -175.7(19) ? . . . .
F(15) Sb(2) F(13) F(8) -17.7(18) ? . . . .
F(15) Sb(2) F(13) F(10) 173.4(19) ? . . . .
F(14) Sb(2) F(15) F(8) 94(3) ? . . . .
F(14) Sb(2) F(15) F(11) -98(3) ? . . . .
F(15) Sb(2) F(14) F(9) 90(3) ? . . . .
F(15) Sb(2) F(14) F(10) -88(4) ? . . . .
S(2) S(1) N(1) C(1) -0.6(6) ? . . . .
N(1) S(1) S(2) S(3) 1.1(2) ? . . . .
S(1) S(2) S(3) C(1) -1.2(2) ? . . . .
S(2) S(3) C(1) N(1) 1.2(6) ? . . . .
S(2) S(3) C(1) C(1) -178.4(5) ? . . . 2_555
Sb(2) F(8) F(13) F(10) 15(4) ? . . . .
Sb(2) F(8) F(15) F(11) -16(2) ? . . . .
F(13) F(8) F(15) Sb(2) -30(2) ? . . . .
F(13) F(8) F(15) F(11) -46(4) ? . . . .
F(15) F(8) F(13) Sb(2) 30(2) ? . . . .
F(15) F(8) F(13) F(10) 45(6) ? . . . .
Sb(2) F(9) F(12) F(11) -18(2) ? . . . .
Sb(2) F(9) F(14) F(10) 3(4) ? . . . .
F(12) F(9) F(14) Sb(2) 5(3) ? . . . .
F(12) F(9) F(14) F(10) 8(7) ? . . . .
F(14) F(9) F(12) Sb(2) -5(3) ? . . . .
F(14) F(9) F(12) F(11) -22(6) ? . . . .
Sb(2) F(10) F(13) F(8) -15(4) ? . . . .
Sb(2) F(10) F(14) F(9) -3(4) ? . . . .
F(13) F(10) F(14) Sb(2) 19(3) ? . . . .
F(13) F(10) F(14) F(9) 16(7) ? . . . .
F(14) F(10) F(13) Sb(2) -19(3) ? . . . .
F(14) F(10) F(13) F(8) -34(6) ? . . . .
Sb(2) F(11) F(12) F(9) 18(3) ? . . . .
Sb(2) F(11) F(15) F(8) 16(2) ? . . . .
F(12) F(11) F(15) Sb(2) 11(3) ? . . . .
F(12) F(11) F(15) F(8) 27(5) ? . . . .
F(15) F(11) F(12) Sb(2) -11(3) ? . . . .
F(15) F(11) F(12) F(9) 7(5) ? . . . .
S(1) N(1) C(1) S(3) -0.4(7) ? . . . .
S(1) N(1) C(1) C(1) 179.2(5) ? . . . 2_555
S(3) C(1) C(1) N(1) -0.4(7) ? . . 2_555 2_555
N(1) C(1) C(1) S(3) 0.4(8) ? . . 2_555 2_555
