#------------------------------------------------------------------------------
#$Date: 2022-05-28 05:04:34 +0300 (Sat, 28 May 2022) $
#$Revision: 275679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1567027
loop_
_publ_author_name
'Molčanov, Krešimir'
'Milašinović, Valentina'
'Kojić-Prodić, Biserka'
'Maltar-Strmečki, Nadica'
'You, Jiangyang'
'Šantić, Ana'
'Kanižaj, Lidija'
'Stilinović, Vladimir'
'Fotović, Luka'
_publ_section_title
;
 Semiconductive 2D arrays of pancake-bonded oligomers of partially charged
 TCNQ radicals
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252522004717
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         '2(C12 H4 N4), 2(C6 H7 Br N), I'
_chemical_formula_sum            'C36 H22 Br2 I N10'
_chemical_formula_weight         881.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-02T11:36:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.159(2)
_cell_angle_beta                 90.971(3)
_cell_angle_gamma                98.382(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5693(3)
_cell_length_b                   13.0300(3)
_cell_length_c                   18.5239(5)
_cell_measurement_reflns_used    11346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.251
_cell_measurement_theta_min      3.547
_cell_volume                     1741.66(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.368
_diffrn_reflns_theta_min         3.558
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.252
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.34599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0885P)²+1.3487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                6810
_reflns_number_total             7163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lq5043.cif
_cod_data_source_block           tcnq_3brme_100k
_cod_original_cell_volume        1741.67(9)
_cod_database_code               1567027
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
I1 0.75691(2) 0.71798(2) 0.51287(2) 0.02400(9) Uani d 1 . . I
Br1A 0.39800(5) 0.87441(3) 0.56359(2) 0.02991(11) Uani d 1 . . Br
N5A -0.0558(4) 0.9575(3) 0.66353(15) 0.0253(6) Uani d 1 . . N
C13A 0.0815(5) 0.9060(3) 0.63888(18) 0.0258(7) Uani d 1 . . C
H13A 0.092003 0.841266 0.649646 0.031 Uiso calc 1 . . H
C14A 0.2071(5) 0.9491(3) 0.59758(18) 0.0265(7) Uani d 1 . . C
C15A 0.1911(5) 1.0451(3) 0.58057(19) 0.0295(7) Uani d 1 . . C
H15A 0.275315 1.075125 0.552943 0.035 Uiso calc 1 . . H
C16A 0.0447(5) 1.0949(3) 0.6063(2) 0.0332(8) Uani d 1 . . C
H16A 0.029721 1.158894 0.595314 0.04 Uiso calc 1 . . H
C17A -0.0779(5) 1.0499(3) 0.64775(19) 0.0302(7) Uani d 1 . . C
H17A -0.175568 1.083319 0.664754 0.036 Uiso calc 1 . . H
C18A -0.1902(5) 0.9089(3) 0.70752(19) 0.0289(7) Uani d 1 . . C
H18A -0.279789 0.954495 0.721212 0.043 Uiso calc 1 . . H
H18B -0.245365 0.8393 0.677787 0.043 Uiso calc 1 . . H
H18C -0.132083 0.901644 0.751993 0.043 Uiso calc 1 . . H
Br1B 1.12547(5) 0.61390(3) 0.41964(2) 0.02826(11) Uani d 1 . . Br
N5B 1.5756(4) 0.4799(2) 0.35980(15) 0.0252(6) Uani d 1 . . N
C13B 1.4176(5) 0.4995(3) 0.38853(18) 0.0242(6) Uani d 1 . . C
H13B 1.361719 0.457953 0.417956 0.029 Uiso calc 1 . . H
C14B 1.3391(4) 0.5823(3) 0.37379(18) 0.0255(6) Uani d 1 . . C
C15B 1.4216(5) 0.6433(3) 0.3293(2) 0.0298(7) Uani d 1 . . C
H15B 1.368502 0.697824 0.318233 0.036 Uiso calc 1 . . H
C16B 1.5852(5) 0.6215(3) 0.30166(19) 0.0301(7) Uani d 1 . . C
H16B 1.643425 0.661949 0.272034 0.036 Uiso calc 1 . . H
C17B 1.6611(5) 0.5400(3) 0.31810(18) 0.0258(7) Uani d 1 . . C
H17B 1.771882 0.526289 0.300347 0.031 Uiso calc 1 . . H
C18B 1.6615(5) 0.3943(3) 0.3781(2) 0.0326(8) Uani d 1 . . C
H18D 1.772239 0.389809 0.35376 0.049 Uiso calc 1 . . H
H18E 1.684636 0.410739 0.431306 0.049 Uiso calc 1 . . H
H18F 1.583535 0.326626 0.361014 0.049 Uiso calc 1 . . H
N1A 1.0316(4) 1.0961(3) 1.10503(17) 0.0315(6) Uani d 1 . . N
N2A 0.5220(4) 1.1256(3) 0.71904(17) 0.0309(6) Uani d 1 . . N
N3A 0.5639(5) 1.1455(3) 1.23150(18) 0.0355(7) Uani d 1 . . N
N4A 0.0048(4) 1.1389(3) 0.82587(17) 0.0298(6) Uani d 1 . . N
C1A 0.8841(5) 1.1083(3) 1.10365(17) 0.0244(6) Uani d 1 . . C
C2A 0.7004(4) 1.1218(3) 1.10263(17) 0.0209(6) Uani d 1 . . C
C3A 0.6084(4) 1.1225(2) 1.03691(17) 0.0204(6) Uani d 1 . . C
C4A 0.6993(4) 1.1112(3) 0.96830(17) 0.0215(6) Uani d 1 . . C
H4A 0.819233 1.102918 0.968024 0.026 Uiso calc 1 . . H
C5A 0.6120(4) 1.1124(3) 0.90400(17) 0.0225(6) Uani d 1 . . C
H5A 0.673259 1.105558 0.86031 0.027 Uiso calc 1 . . H
C6A 0.4264(4) 1.1242(2) 0.90247(17) 0.0207(6) Uani d 1 . . C
C7A 0.3406(4) 1.1272(3) 0.83539(18) 0.0222(6) Uani d 1 . . C
C8A 0.4382(5) 1.1260(3) 0.77034(18) 0.0240(6) Uani d 1 . . C
C9A 0.6217(5) 1.1357(3) 1.17332(18) 0.0250(6) Uani d 1 . . C
C10A 0.4235(4) 1.1333(2) 1.03529(17) 0.0204(6) Uani d 1 . . C
H10A 0.362307 1.1403 1.078993 0.025 Uiso calc 1 . . H
C11A 0.3355(4) 1.1333(3) 0.97044(17) 0.0215(6) Uani d 1 . . C
H11A 0.214591 1.139357 0.97039 0.026 Uiso calc 1 . . H
C12A 0.1555(4) 1.1344(3) 0.83040(17) 0.0224(6) Uani d 1 . . C
N1B 0.5435(4) 1.3688(3) 1.16869(17) 0.0299(6) Uani d 1 . . N
N2B 0.0093(4) 1.3736(3) 0.76948(17) 0.0338(7) Uani d 1 . . N
N3B 0.0246(5) 1.3360(3) 1.27008(18) 0.0369(7) Uani d 1 . . N
N4B -0.4931(4) 1.3798(2) 0.88192(16) 0.0272(6) Uani d 1 . . N
C1B 0.3914(5) 1.3678(3) 1.16406(18) 0.0245(6) Uani d 1 . . C
C2B 0.2033(4) 1.3660(3) 1.15800(18) 0.0232(6) Uani d 1 . . C
C3B 0.1165(4) 1.3728(2) 1.09241(17) 0.0208(6) Uani d 1 . . C
C4B 0.2118(4) 1.3766(2) 1.02693(18) 0.0216(6) Uani d 1 . . C
H4B 0.335177 1.378759 1.028752 0.026 Uiso calc 1 . . H
C5B 0.1251(4) 1.3773(3) 0.96163(17) 0.0208(6) Uani d 1 . . C
H5B 0.189782 1.378659 0.919567 0.025 Uiso calc 1 . . H
C6B -0.0648(4) 1.3758(2) 0.95755(17) 0.0201(6) Uani d 1 . . C
C7B -0.1537(4) 1.3766(3) 0.89109(17) 0.0214(6) Uani d 1 . . C
C8B -0.0630(5) 1.3746(3) 0.82369(18) 0.0251(6) Uani d 1 . . C
C9B 0.1051(5) 1.3510(3) 1.22027(18) 0.0260(7) Uani d 1 . . C
C10B -0.0726(4) 1.3725(3) 1.08860(18) 0.0218(6) Uani d 1 . . C
H10B -0.137051 1.370965 1.1307 0.026 Uiso calc 1 . . H
C11B -0.1596(4) 1.3746(3) 1.02390(17) 0.0210(6) Uani d 1 . . C
H11B -0.28229 1.37523 1.022798 0.025 Uiso calc 1 . . H
C12B -0.3414(5) 1.3777(3) 0.88617(17) 0.0225(6) Uani d 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
C13A N5A C17A 121.8(3) . . ?
C13A N5A C18A 118.9(3) . . ?
C17A N5A C18A 119.2(3) . . ?
N5A C13A C14A 119.9(3) . . ?
N5A C13A H13A 120 . . ?
C14A C13A H13A 120 . . ?
C13A C14A C15A 120.3(3) . . ?
C13A C14A Br1A 118.8(3) . . ?
C15A C14A Br1A 120.9(3) . . ?
C14A C15A C16A 117.8(3) . . ?
C14A C15A H15A 121.1 . . ?
C16A C15A H15A 121.1 . . ?
C17A C16A C15A 120.4(3) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
N5A C17A C16A 119.7(3) . . ?
N5A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
N5A C18A H18A 109.5 . . ?
N5A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
N5A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13B N5B C17B 121.6(3) . . ?
C13B N5B C18B 119.1(3) . . ?
C17B N5B C18B 119.3(3) . . ?
N5B C13B C14B 119.4(3) . . ?
N5B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B C15B 120.2(3) . . ?
C13B C14B Br1B 118.6(3) . . ?
C15B C14B Br1B 121.1(3) . . ?
C16B C15B C14B 118.6(3) . . ?
C16B C15B H15B 120.7 . . ?
C14B C15B H15B 120.7 . . ?
C17B C16B C15B 119.9(3) . . ?
C17B C16B H16B 120 . . ?
C15B C16B H16B 120 . . ?
N5B C17B C16B 120.2(3) . . ?
N5B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
N5B C18B H18D 109.5 . . ?
N5B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
N5B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N1A C1A C2A 178.8(4) . . ?
C3A C2A C1A 121.5(3) . . ?
C3A C2A C9A 123.6(3) . . ?
C1A C2A C9A 114.9(3) . . ?
C2A C3A C10A 121.6(3) . . ?
C2A C3A C4A 120.1(3) . . ?
C10A C3A C4A 118.3(3) . . ?
C5A C4A C3A 120.8(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 120.9(3) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C7A C6A C11A 122.3(3) . . ?
C7A C6A C5A 119.6(3) . . ?
C11A C6A C5A 118.1(3) . . ?
C6A C7A C8A 120.7(3) . . ?
C6A C7A C12A 121.6(3) . . ?
C8A C7A C12A 117.6(3) . . ?
N2A C8A C7A 177.9(3) . . ?
N3A C9A C2A 177.3(4) . . ?
C11A C10A C3A 120.8(3) . . ?
C11A C10A H10A 119.6 . . ?
C3A C10A H10A 119.6 . . ?
C10A C11A C6A 121.0(3) . . ?
C10A C11A H11A 119.5 . . ?
C6A C11A H11A 119.5 . . ?
N4A C12A C7A 179.2(4) . . ?
N1B C1B C2B 179.7(4) . . ?
C3B C2B C9B 121.1(3) . . ?
C3B C2B C1B 121.8(3) . . ?
C9B C2B C1B 117.0(3) . . ?
C2B C3B C4B 121.4(3) . . ?
C2B C3B C10B 120.4(3) . . ?
C4B C3B C10B 118.1(3) . . ?
C5B C4B C3B 121.3(3) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C4B C5B C6B 120.5(3) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C7B C6B C5B 120.7(3) . . ?
C7B C6B C11B 121.3(3) . . ?
C5B C6B C11B 118.0(3) . . ?
C6B C7B C12B 121.7(3) . . ?
C6B C7B C8B 122.2(3) . . ?
C12B C7B C8B 116.0(3) . . ?
N2B C8B C7B 179.5(4) . . ?
N3B C9B C2B 178.3(4) . . ?
C11B C10B C3B 120.8(3) . . ?
C11B C10B H10B 119.6 . . ?
C3B C10B H10B 119.6 . . ?
C10B C11B C6B 121.1(3) . . ?
C10B C11B H11B 119.4 . . ?
C6B C11B H11B 119.4 . . ?
N4B C12B C7B 179.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C14A . 1.885(4) ?
N5A C13A . 1.341(5) ?
N5A C17A . 1.343(5) ?
N5A C18A . 1.486(5) ?
C13A C14A . 1.378(5) ?
C13A H13A . 0.93 ?
C14A C15A . 1.387(5) ?
C15A C16A . 1.393(5) ?
C15A H15A . 0.93 ?
C16A C17A . 1.378(5) ?
C16A H16A . 0.93 ?
C17A H17A . 0.93 ?
C18A H18A . 0.96 ?
C18A H18B . 0.96 ?
C18A H18C . 0.96 ?
Br1B C14B . 1.888(3) ?
N5B C13B . 1.349(4) ?
N5B C17B . 1.347(5) ?
N5B C18B . 1.478(5) ?
C13B C14B . 1.387(5) ?
C13B H13B . 0.93 ?
C14B C15B . 1.385(5) ?
C15B C16B . 1.387(5) ?
C15B H15B . 0.93 ?
C16B C17B . 1.376(5) ?
C16B H16B . 0.93 ?
C17B H17B . 0.93 ?
C18B H18D . 0.96 ?
C18B H18E . 0.96 ?
C18B H18F . 0.96 ?
N1A C1A . 1.151(5) ?
N2A C8A . 1.151(5) ?
N3A C9A . 1.153(5) ?
N4A C12A . 1.154(5) ?
C1A C2A . 1.427(5) ?
C2A C3A . 1.395(4) ?
C2A C9A . 1.427(4) ?
C3A C10A . 1.427(4) ?
C3A C4A . 1.439(4) ?
C4A C5A . 1.357(4) ?
C4A H4A . 0.93 ?
C5A C6A . 1.436(4) ?
C5A H5A . 0.93 ?
C6A C7A . 1.404(4) ?
C6A C11A . 1.431(4) ?
C7A C8A . 1.422(5) ?
C7A C12A . 1.421(5) ?
C10A C11A . 1.364(4) ?
C10A H10A . 0.93 ?
C11A H11A . 0.93 ?
N1B C1B . 1.151(5) ?
N2B C8B . 1.150(5) ?
N3B C9B . 1.157(5) ?
N4B C12B . 1.154(5) ?
C1B C2B . 1.423(5) ?
C2B C3B . 1.401(4) ?
C2B C9B . 1.423(5) ?
C3B C4B . 1.430(4) ?
C3B C10B . 1.431(4) ?
C4B C5B . 1.369(4) ?
C4B H4B . 0.93 ?
C5B C6B . 1.435(4) ?
C5B H5B . 0.93 ?
C6B C7B . 1.396(4) ?
C6B C11B . 1.436(4) ?
C7B C12B . 1.425(5) ?
C7B C8B . 1.431(5) ?
C10B C11B . 1.366(4) ?
C10B H10B . 0.93 ?
C11B H11B . 0.93 ?
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
C17A N5A C13A C14A 1.5(5) . . . . ?
C18A N5A C13A C14A 179.6(3) . . . . ?
N5A C13A C14A C15A -0.7(5) . . . . ?
N5A C13A C14A Br1A -179.8(2) . . . . ?
C13A C14A C15A C16A -0.3(5) . . . . ?
Br1A C14A C15A C16A 178.8(3) . . . . ?
C14A C15A C16A C17A 0.6(6) . . . . ?
C13A N5A C17A C16A -1.2(5) . . . . ?
C18A N5A C17A C16A -179.2(3) . . . . ?
C15A C16A C17A N5A 0.1(6) . . . . ?
C17B N5B C13B C14B 1.2(5) . . . . ?
C18B N5B C13B C14B 177.8(3) . . . . ?
N5B C13B C14B C15B 0.7(5) . . . . ?
N5B C13B C14B Br1B -176.1(2) . . . . ?
C13B C14B C15B C16B -1.5(5) . . . . ?
Br1B C14B C15B C16B 175.2(3) . . . . ?
C14B C15B C16B C17B 0.6(5) . . . . ?
C13B N5B C17B C16B -2.1(5) . . . . ?
C18B N5B C17B C16B -178.7(3) . . . . ?
C15B C16B C17B N5B 1.2(5) . . . . ?
C1A C2A C3A C10A 178.4(3) . . . . ?
C9A C2A C3A C10A -2.6(5) . . . . ?
C1A C2A C3A C4A -0.9(5) . . . . ?
C9A C2A C3A C4A 178.1(3) . . . . ?
C2A C3A C4A C5A -179.6(3) . . . . ?
C10A C3A C4A C5A 1.1(5) . . . . ?
C3A C4A C5A C6A -0.5(5) . . . . ?
C4A C5A C6A C7A 178.8(3) . . . . ?
C4A C5A C6A C11A -0.7(5) . . . . ?
C11A C6A C7A C8A 175.3(3) . . . . ?
C5A C6A C7A C8A -4.3(5) . . . . ?
C11A C6A C7A C12A -3.0(5) . . . . ?
C5A C6A C7A C12A 177.4(3) . . . . ?
C2A C3A C10A C11A -179.7(3) . . . . ?
C4A C3A C10A C11A -0.3(5) . . . . ?
C3A C10A C11A C6A -0.9(5) . . . . ?
C7A C6A C11A C10A -178.1(3) . . . . ?
C5A C6A C11A C10A 1.4(5) . . . . ?
C9B C2B C3B C4B -173.4(3) . . . . ?
C1B C2B C3B C4B 3.1(5) . . . . ?
C9B C2B C3B C10B 4.5(5) . . . . ?
C1B C2B C3B C10B -178.9(3) . . . . ?
C2B C3B C4B C5B 176.3(3) . . . . ?
C10B C3B C4B C5B -1.7(5) . . . . ?
C3B C4B C5B C6B 1.0(5) . . . . ?
C4B C5B C6B C7B 179.9(3) . . . . ?
C4B C5B C6B C11B 0.5(4) . . . . ?
C5B C6B C7B C12B -178.5(3) . . . . ?
C11B C6B C7B C12B 0.8(5) . . . . ?
C5B C6B C7B C8B 2.6(5) . . . . ?
C11B C6B C7B C8B -178.1(3) . . . . ?
C2B C3B C10B C11B -177.2(3) . . . . ?
C4B C3B C10B C11B 0.8(5) . . . . ?
C3B C10B C11B C6B 0.7(5) . . . . ?
C7B C6B C11B C10B 179.2(3) . . . . ?
C5B C6B C11B C10B -1.4(5) . . . . ?
