#------------------------------------------------------------------------------
#$Date: 2022-08-24 00:33:25 +0200 (Wed 24 de Aug de 2022) $
#$Revision: 277360 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/53/7245361.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_7245361
loop_
_publ_author_name
'Peloquin, Andrew J.'
'McMillen, Colin'
'Pennington, William'
_publ_section_title
;
 Isolation of unique heterocycles formed from pyridine-thiocarboxamides as
 diiodine, iodide, or polyiodide salts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00904H
_journal_year                    2022
_chemical_formula_moiety         'Bi4 I16, 2(I2), 2(C12 H10 N4 S), 2(C2 H3 N)'
_chemical_formula_sum            'C28 H26 Bi4 I20 N10 S2'
_chemical_formula_weight         3940.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.107(9)
_cell_angle_beta                 95.518(8)
_cell_angle_gamma                111.229(8)
_cell_formula_units_Z            1
_cell_length_a                   10.789(2)
_cell_length_b                   12.598(3)
_cell_length_c                   15.026(3)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.49
_cell_volume                     1771.8(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.703
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         1.079
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+7.3146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8325
_reflns_number_total             8860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00904h2.cif
_cod_data_source_block           mo_d8_5783_6mar22_ajp1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1771.9(7)
_cod_database_code               7245361
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.127
_shelx_estimated_absorpt_t_min   0.094
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
S1A \\sim N3A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
2. Others
 Sof(N3B)=Sof(S1B)=1-FVAR(1)
 Sof(S1A)=Sof(N3A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N1(HN1), N4(HN4), C3(H3), C4(H1), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11),
 C12(H12)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.34565(2) 0.98168(2) 0.61024(2) 0.00942(5) Uani 1 1 d . . . . .
Bi2 Bi 0.19466(2) 0.72617(2) 0.28065(2) 0.00848(5) Uani 1 1 d . . . . .
I1 I 0.25253(4) 1.15441(4) 0.71618(3) 0.02044(9) Uani 1 1 d . . . . .
I2 I 0.59080(4) 1.04621(3) 0.76851(3) 0.01426(8) Uani 1 1 d . . . . .
I3 I 0.16714(4) 0.77823(4) 0.65321(3) 0.02146(9) Uani 1 1 d . . . . .
I4 I 0.12371(4) 0.92286(3) 0.43226(3) 0.01025(7) Uani 1 1 d . . . . .
I5 I 0.44744(3) 0.79726(3) 0.45424(3) 0.01039(7) Uani 1 1 d . . . . .
I6 I 0.01883(4) 0.53867(3) 0.34101(3) 0.01381(8) Uani 1 1 d . . . . .
I7 I -0.02083(4) 0.72030(3) 0.13919(3) 0.01174(7) Uani 1 1 d . . . . .
I8 I 0.25952(4) 0.54664(3) 0.13735(3) 0.01917(9) Uani 1 1 d . . . . .
I9 I 0.13554(4) 0.25626(4) 0.14441(3) 0.01852(9) Uani 1 1 d . . . . .
I10 I 0.06274(4) 0.02748(4) 0.15022(3) 0.02074(9) Uani 1 1 d . . . . .
N1 N 0.6897(5) 0.1409(5) 0.0770(4) 0.0165(10) Uani 1 1 d . . . . .
HN1 H 0.666294 0.062405 0.063886 0.020 Uiso 1 1 calc R U . . .
N2 N 0.5104(5) 0.3232(4) 0.2699(4) 0.0145(10) Uani 1 1 d . . . . .
N4 N 0.2267(5) 0.2251(5) 0.4376(4) 0.0176(11) Uani 1 1 d . . . . .
HN4 H 0.197897 0.151596 0.440509 0.021 Uiso 1 1 calc R U . . .
C1 C 0.6000(6) 0.3804(5) 0.2254(4) 0.0139(11) Uani 1 1 d . . . . .
C2 C 0.6643(5) 0.3195(5) 0.1586(4) 0.0107(11) Uani 1 1 d . . . . .
C3 C 0.6303(6) 0.1963(5) 0.1379(4) 0.0146(11) Uani 1 1 d . . . . .
H3 H 0.565699 0.151790 0.166575 0.017 Uiso 1 1 calc R U . . .
C4 C 0.7833(6) 0.1989(6) 0.0350(4) 0.0176(12) Uani 1 1 d . . . . .
H1 H 0.824414 0.156243 -0.006575 0.021 Uiso 1 1 calc R U . . .
C5 C 0.8184(6) 0.3208(6) 0.0532(5) 0.0195(13) Uani 1 1 d . . . . .
H5 H 0.882749 0.362902 0.023061 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7588(6) 0.3829(6) 0.1164(5) 0.0182(12) Uani 1 1 d . . . . .
H6 H 0.783159 0.467409 0.129994 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4701(6) 0.4047(5) 0.3240(4) 0.0120(11) Uani 1 1 d . . . . .
C8 C 0.3702(6) 0.3705(5) 0.3815(4) 0.0117(11) Uani 1 1 d . . . . .
C9 C 0.3202(6) 0.2546(5) 0.3849(4) 0.0155(12) Uani 1 1 d . . . . .
H9 H 0.350963 0.196149 0.350796 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1755(6) 0.3014(6) 0.4855(5) 0.0194(13) Uani 1 1 d . . . . .
H10 H 0.108050 0.275721 0.519973 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2233(6) 0.4186(6) 0.4835(5) 0.0199(13) Uani 1 1 d . . . . .
H11 H 0.190615 0.475146 0.518188 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3185(6) 0.4523(6) 0.4309(5) 0.0190(13) Uani 1 1 d . . . . .
H12 H 0.349558 0.531850 0.428056 0.023 Uiso 1 1 calc R U . . .
S1A S 0.6369(5) 0.5296(4) 0.2598(4) 0.0171(10) Uani 0.622(11) 1 d . U P A 1
N3A N 0.528(2) 0.5212(16) 0.3312(13) 0.021(4) Uani 0.622(11) 1 d . U P A 1
N3B N 0.615(3) 0.494(3) 0.233(2) 0.028(8) Uani 0.378(11) 1 d . . P A 2
S1B S 0.5298(10) 0.5396(7) 0.3086(6) 0.0150(16) Uani 0.378(11) 1 d . . P A 2
N5 N 0.6306(6) -0.1079(5) 0.0295(4) 0.0242(12) Uani 1 1 d . . . . .
C13 C 0.6155(6) -0.2028(6) 0.0256(4) 0.0176(12) Uani 1 1 d . . . . .
C14 C 0.5921(7) -0.3269(5) 0.0208(5) 0.0203(13) Uani 1 1 d . . . . .
H14A H 0.560841 -0.381784 -0.046208 0.030 Uiso 1 1 calc R U . . .
H14B H 0.522400 -0.354472 0.055935 0.030 Uiso 1 1 calc R U . . .
H14C H 0.677382 -0.327376 0.049318 0.030 Uiso 1 1 calc R U . . .
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
I1 Bi1 I2 96.361(19) . . ?
I1 Bi1 I3 96.17(2) . . ?
I1 Bi1 I4 87.937(18) . . ?
I1 Bi1 I5 169.770(13) . . ?
I1 Bi1 I5 87.53(2) . 2_676 ?
I2 Bi1 I4 172.448(13) . . ?
I2 Bi1 I5 86.871(18) . 2_676 ?
I2 Bi1 I5 90.702(19) . . ?
I3 Bi1 I2 94.571(18) . . ?
I3 Bi1 I4 91.124(18) . . ?
I3 Bi1 I5 90.61(2) . . ?
I3 Bi1 I5 175.839(13) . 2_676 ?
I4 Bi1 I5 84.273(18) . . ?
I4 Bi1 I5 87.115(18) . 2_676 ?
I5 Bi1 I5 85.465(19) 2_676 . ?
I4 Bi2 I2 87.70(2) . 2_676 ?
I4 Bi2 I5 84.670(18) . . ?
I5 Bi2 I2 84.753(17) . 2_676 ?
I6 Bi2 I2 175.005(12) . 2_676 ?
I6 Bi2 I4 89.28(2) . . ?
I6 Bi2 I5 91.005(19) . . ?
I6 Bi2 I7 96.879(19) . . ?
I6 Bi2 I8 91.60(2) . . ?
I7 Bi2 I2 86.846(18) . 2_676 ?
I7 Bi2 I4 85.339(19) . . ?
I7 Bi2 I5 167.184(12) . . ?
I7 Bi2 I8 93.71(2) . . ?
I8 Bi2 I2 91.48(2) . 2_676 ?
I8 Bi2 I4 178.774(13) . . ?
I8 Bi2 I5 96.167(19) . . ?
Bi1 I2 Bi2 96.228(17) . 2_676 ?
Bi1 I4 Bi2 97.903(18) . . ?
Bi1 I5 Bi1 94.536(19) 2_676 . ?
Bi2 I5 Bi1 92.085(17) . 2_676 ?
Bi2 I5 Bi1 92.751(19) . . ?
C3 N1 HN1 118.3 . . ?
C3 N1 C4 123.5(5) . . ?
C4 N1 HN1 118.3 . . ?
C1 N2 C7 107.6(5) . . ?
C9 N4 HN4 118.1 . . ?
C10 N4 HN4 118.1 . . ?
C10 N4 C9 123.9(5) . . ?
N2 C1 C2 123.2(5) . . ?
N2 C1 S1A 112.7(5) . . ?
N2 C1 N3B 117.2(16) . . ?
C2 C1 S1A 123.9(5) . . ?
N3B C1 C2 118.9(15) . . ?
C3 C2 C1 119.3(5) . . ?
C6 C2 C1 121.2(5) . . ?
C6 C2 C3 119.6(5) . . ?
N1 C3 C2 119.2(6) . . ?
N1 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N1 C4 H1 120.6 . . ?
N1 C4 C5 118.8(6) . . ?
C5 C4 H1 120.6 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C2 C6 C5 119.1(6) . . ?
C2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C8 121.3(5) . . ?
N2 C7 S1B 113.7(5) . . ?
C8 C7 S1B 124.6(5) . . ?
N3A C7 N2 119.8(10) . . ?
N3A C7 C8 118.8(10) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 C12 118.2(6) . . ?
C12 C8 C7 121.3(5) . . ?
N4 C9 C8 119.2(5) . . ?
N4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N4 C10 H10 120.8 . . ?
N4 C10 C11 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C8 C12 H12 119.6 . . ?
C11 C12 C8 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
N3A S1A C1 92.9(7) . . ?
C7 N3A S1A 106.8(13) . . ?
C1 N3B S1B 110(2) . . ?
N3B S1B C7 91.2(13) . . ?
N5 C13 C14 178.5(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 I1 2.8517(6) . ?
Bi1 I2 3.0674(7) . ?
Bi1 I3 2.8869(7) . ?
Bi1 I4 3.1229(7) . ?
Bi1 I5 3.3435(7) 2_676 ?
Bi1 I5 3.3522(6) . ?
Bi2 I2 3.3008(7) 2_676 ?
Bi2 I4 3.2100(7) . ?
Bi2 I5 3.2453(7) . ?
Bi2 I6 2.8892(6) . ?
Bi2 I7 2.9600(6) . ?
Bi2 I8 2.9686(6) . ?
I9 I10 2.7302(8) . ?
N1 HN1 0.8800 . ?
N1 C3 1.341(8) . ?
N1 C4 1.347(9) . ?
N2 C1 1.343(8) . ?
N2 C7 1.343(7) . ?
N4 HN4 0.8800 . ?
N4 C9 1.355(8) . ?
N4 C10 1.343(8) . ?
C1 C2 1.464(8) . ?
C1 S1A 1.675(7) . ?
C1 N3B 1.35(3) . ?
C2 C3 1.386(8) . ?
C2 C6 1.383(8) . ?
C3 H3 0.9500 . ?
C4 H1 0.9500 . ?
C4 C5 1.375(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.467(8) . ?
C7 N3A 1.336(18) . ?
C7 S1B 1.681(10) . ?
C8 C9 1.381(8) . ?
C8 C12 1.404(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.387(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C12 H12 0.9500 . ?
S1A N3A 1.66(2) . ?
N3B S1B 1.64(3) . ?
N5 C13 1.128(8) . ?
C13 C14 1.470(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 1.4(9) . . . . ?
N2 C1 C2 C3 1.3(9) . . . . ?
N2 C1 C2 C6 -178.3(6) . . . . ?
N2 C1 S1A N3A -2.7(8) . . . . ?
N2 C1 N3B S1B 7(2) . . . . ?
N2 C7 C8 C9 3.3(9) . . . . ?
N2 C7 C8 C12 -173.9(5) . . . . ?
N2 C7 N3A S1A 3.2(15) . . . . ?
N2 C7 S1B N3B -2.2(11) . . . . ?
N4 C10 C11 C12 1.7(9) . . . . ?
C1 N2 C7 C8 179.3(5) . . . . ?
C1 N2 C7 N3A -5.2(12) . . . . ?
C1 N2 C7 S1B 6.2(7) . . . . ?
C1 C2 C3 N1 -179.7(5) . . . . ?
C1 C2 C6 C5 179.6(6) . . . . ?
C1 S1A N3A C7 -0.2(11) . . . . ?
C1 N3B S1B C7 -2.6(17) . . . . ?
C2 C1 S1A N3A -179.2(8) . . . . ?
C2 C1 N3B S1B 177.9(10) . . . . ?
C3 N1 C4 C5 -1.5(9) . . . . ?
C3 C2 C6 C5 0.1(9) . . . . ?
C4 N1 C3 C2 0.9(9) . . . . ?
C4 C5 C6 C2 -0.7(9) . . . . ?
C6 C2 C3 N1 -0.2(8) . . . . ?
C7 N2 C1 C2 -178.9(5) . . . . ?
C7 N2 C1 S1A 4.7(6) . . . . ?
C7 N2 C1 N3B -8.5(15) . . . . ?
C7 C8 C9 N4 -179.2(5) . . . . ?
C7 C8 C12 C11 179.1(6) . . . . ?
C8 C7 N3A S1A 178.8(6) . . . . ?
C8 C7 S1B N3B -175.1(11) . . . . ?
C9 N4 C10 C11 -1.8(9) . . . . ?
C9 C8 C12 C11 1.8(9) . . . . ?
C10 N4 C9 C8 1.9(9) . . . . ?
C10 C11 C12 C8 -1.7(10) . . . . ?
C12 C8 C9 N4 -1.8(8) . . . . ?
S1A C1 C2 C3 177.3(5) . . . . ?
S1A C1 C2 C6 -2.2(8) . . . . ?
N3A C7 C8 C9 -172.2(10) . . . . ?
N3A C7 C8 C12 10.5(12) . . . . ?
N3B C1 C2 C3 -168.9(15) . . . . ?
N3B C1 C2 C6 11.6(16) . . . . ?
S1B C7 C8 C9 175.7(6) . . . . ?
S1B C7 C8 C12 -1.6(9) . . . . ?
