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#$Date: 2022-03-04 11:59:08 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104628.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_8104628
loop_
_publ_author_name
'Xu, Xingyu'
'Qiu, Ping'
_publ_section_title
;
 The crystal structure of 4,5-diiodo-1,3-dimesityl-1H-1,2,3-triazol-3-ium
 hexafluoridoantimonate(V), C20H22F6I2N3Sb
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              935
_journal_page_last               936
_journal_paper_doi               10.1515/ncrs-2021-0158
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C20 H22 I2 N3, 2(F3 Sb0.5)'
_chemical_formula_sum            'C20 H22 F6 I2 N3 Sb'
_chemical_formula_weight         793.95
_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
_cell_angle_alpha                101.810(2)
_cell_angle_beta                 90.465(3)
_cell_angle_gamma                103.194(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2268(10)
_cell_length_b                   10.8850(9)
_cell_length_c                   12.1413(10)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    199.95
_cell_measurement_theta_max      27.548
_cell_measurement_theta_min      2.485
_cell_volume                     1285.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      199.95
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23644
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.485
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1065 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.5951. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0291
_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)+(0.0291P)²+1.7455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             5906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0158_suppl.cif
_cod_data_source_block           mo_xxy197221_0m_a
_cod_database_code               8104628
_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   0.461
_shelx_estimated_absorpt_t_min   0.340
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
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
I1 I 0.92024(2) 0.58457(2) 0.14730(2) 0.03131(7) Uani 1 1 d . . . . .
I2 I 0.67083(3) 0.58409(2) 0.39986(2) 0.03804(7) Uani 1 1 d . . . . .
N1 N 0.8452(3) 0.3132(2) 0.1927(2) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.7785(3) 0.2378(2) 0.2574(2) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.7200(3) 0.3158(2) 0.3281(2) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.8299(3) 0.4369(3) 0.2221(2) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.7480(3) 0.4383(3) 0.3105(3) 0.0236(6) Uani 1 1 d . . . . .
C3 C 0.6487(3) 0.2674(3) 0.4189(2) 0.0234(6) Uani 1 1 d . . . . .
C4 C 0.5130(3) 0.2074(3) 0.4012(3) 0.0267(6) Uani 1 1 d . . . . .
C5 C 0.4502(3) 0.1607(3) 0.4906(3) 0.0291(7) Uani 1 1 d . . . . .
H5 H 0.357594 0.117867 0.481370 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5199(3) 0.1751(3) 0.5932(3) 0.0298(7) Uani 1 1 d . . . . .
C7 C 0.6554(4) 0.2370(3) 0.6061(3) 0.0313(7) Uani 1 1 d . . . . .
H7 H 0.702718 0.247712 0.676352 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7240(3) 0.2838(3) 0.5189(3) 0.0260(6) Uani 1 1 d . . . . .
C9 C 0.9237(3) 0.2576(3) 0.1059(3) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.8585(4) 0.1920(3) 0.0031(3) 0.0301(7) Uani 1 1 d . . . . .
C11 C 0.9364(4) 0.1356(3) -0.0764(3) 0.0353(8) Uani 1 1 d . . . . .
H11 H 0.895654 0.090838 -0.148437 0.042 Uiso 1 1 calc R U . . .
C12 C 1.0712(4) 0.1423(3) -0.0544(3) 0.0354(8) Uani 1 1 d . . . . .
C13 C 1.1310(4) 0.2103(3) 0.0501(3) 0.0347(7) Uani 1 1 d . . . . .
H13 H 1.223943 0.216934 0.065380 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0587(3) 0.2688(3) 0.1328(3) 0.0291(7) Uani 1 1 d . . . . .
C15 C 1.1262(4) 0.3418(4) 0.2458(3) 0.0449(9) Uani 1 1 d . . . . .
H15A H 1.111096 0.429251 0.261601 0.067 Uiso 1 1 calc R U . . .
H15B H 1.223026 0.346570 0.244486 0.067 Uiso 1 1 calc R U . . .
H15C H 1.088331 0.296839 0.304609 0.067 Uiso 1 1 calc R U . . .
C16 C 1.1513(5) 0.0797(4) -0.1429(4) 0.0506(11) Uani 1 1 d . . . . .
H16A H 1.170973 0.131512 -0.200509 0.076 Uiso 1 1 calc R U . . .
H16B H 1.099317 -0.007244 -0.177914 0.076 Uiso 1 1 calc R U . . .
H16C H 1.235802 0.073934 -0.107953 0.076 Uiso 1 1 calc R U . . .
C17 C 0.7117(5) 0.1805(5) -0.0221(4) 0.0527(11) Uani 1 1 d . . . . .
H17A H 0.659311 0.145196 0.036261 0.079 Uiso 1 1 calc R U . . .
H17B H 0.683315 0.122776 -0.095716 0.079 Uiso 1 1 calc R U . . .
H17C H 0.696626 0.265962 -0.023296 0.079 Uiso 1 1 calc R U . . .
C18 C 0.8712(4) 0.3487(4) 0.5328(3) 0.0376(8) Uani 1 1 d . . . . .
H18A H 0.919494 0.302575 0.475214 0.056 Uiso 1 1 calc R U . . .
H18B H 0.906363 0.347537 0.607831 0.056 Uiso 1 1 calc R U . . .
H18C H 0.883701 0.438228 0.524509 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4502(4) 0.1250(4) 0.6896(3) 0.0433(9) Uani 1 1 d . . . . .
H19A H 0.428566 0.196682 0.743745 0.065 Uiso 1 1 calc R U . . .
H19B H 0.509618 0.085232 0.727154 0.065 Uiso 1 1 calc R U . . .
H19C H 0.367091 0.060526 0.660699 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4380(4) 0.1916(4) 0.2897(3) 0.0437(9) Uani 1 1 d . . . . .
H20A H 0.475204 0.135478 0.230876 0.066 Uiso 1 1 calc R U . . .
H20B H 0.447465 0.276306 0.270616 0.066 Uiso 1 1 calc R U . . .
H20C H 0.342528 0.152752 0.295265 0.066 Uiso 1 1 calc R U . . .
Sb1 Sb 0.500000 0.500000 0.000000 0.03456(9) Uani 1 2 d S . P . .
F1 F 0.6002(3) 0.6575(3) 0.0804(3) 0.0769(9) Uani 1 1 d . . . . .
F2 F 0.3504(3) 0.5266(3) 0.0798(2) 0.0629(7) Uani 1 1 d . . . . .
F3 F 0.5512(3) 0.4170(3) 0.1076(2) 0.0757(9) Uani 1 1 d . . . . .
Sb2 Sb 1.000000 0.000000 0.500000 0.03798(9) Uani 1 2 d S . P . .
F4 F 0.8504(3) 0.0349(3) 0.4368(3) 0.0777(9) Uani 1 1 d . . . . .
F5 F 0.8934(4) -0.1160(5) 0.5734(4) 0.1232(17) Uani 1 1 d . . . . .
F6 F 0.9978(6) -0.1310(4) 0.3778(3) 0.137(2) Uani 1 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 0.0033 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
N2 N1 C1 112.4(2) . .
N2 N1 C9 118.2(2) . .
C1 N1 C9 129.4(2) . .
N3 N2 N1 103.8(2) . .
N2 N3 C2 113.0(2) . .
N2 N3 C3 118.5(2) . .
C2 N3 C3 128.2(2) . .
N1 C1 I1 124.9(2) . .
N1 C1 C2 105.5(2) . .
C2 C1 I1 129.6(2) . .
N3 C2 I2 124.2(2) . .
N3 C2 C1 105.3(2) . .
C1 C2 I2 130.5(2) . .
C4 C3 N3 119.2(3) . .
C4 C3 C8 124.4(3) . .
C8 C3 N3 116.5(3) . .
C3 C4 C5 116.7(3) . .
C3 C4 C20 121.5(3) . .
C5 C4 C20 121.8(3) . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.6(3) . .
C6 C5 H5 119.2 . .
C5 C6 C19 121.0(3) . .
C7 C6 C5 119.0(3) . .
C7 C6 C19 120.0(3) . .
C6 C7 H7 119.1 . .
C6 C7 C8 121.9(3) . .
C8 C7 H7 119.1 . .
C3 C8 C7 116.4(3) . .
C3 C8 C18 122.0(3) . .
C7 C8 C18 121.6(3) . .
C10 C9 N1 118.1(3) . .
C10 C9 C14 124.1(3) . .
C14 C9 N1 117.7(3) . .
C9 C10 C11 116.2(3) . .
C9 C10 C17 122.5(3) . .
C11 C10 C17 121.3(3) . .
C10 C11 H11 118.8 . .
C12 C11 C10 122.4(3) . .
C12 C11 H11 118.8 . .
C11 C12 C13 118.6(3) . .
C11 C12 C16 120.5(4) . .
C13 C12 C16 120.9(4) . .
C12 C13 H13 119.1 . .
C14 C13 C12 121.7(3) . .
C14 C13 H13 119.1 . .
C9 C14 C13 116.9(3) . .
C9 C14 C15 122.5(3) . .
C13 C14 C15 120.6(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C10 C17 H17A 109.5 . .
C10 C17 H17B 109.5 . .
C10 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C8 C18 H18A 109.5 . .
C8 C18 H18B 109.5 . .
C8 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C6 C19 H19A 109.5 . .
C6 C19 H19B 109.5 . .
C6 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C4 C20 H20A 109.5 . .
C4 C20 H20B 109.5 . .
C4 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
F1 Sb1 F1 180.0 2_665 .
F1 Sb1 F2 89.82(13) . .
F1 Sb1 F2 90.18(13) . 2_665
F1 Sb1 F2 89.82(13) 2_665 2_665
F1 Sb1 F2 90.18(13) 2_665 .
F1 Sb1 F3 90.36(16) 2_665 2_665
F1 Sb1 F3 90.36(16) . .
F1 Sb1 F3 89.64(16) . 2_665
F1 Sb1 F3 89.64(16) 2_665 .
F2 Sb1 F2 180.0 . 2_665
F2 Sb1 F3 89.46(14) 2_665 .
F2 Sb1 F3 90.54(14) . .
F2 Sb1 F3 89.47(14) . 2_665
F2 Sb1 F3 90.54(14) 2_665 2_665
F3 Sb1 F3 180.0 2_665 .
F4 Sb2 F4 180.0 . 2_756
F5 Sb2 F4 88.23(17) . 2_756
F5 Sb2 F4 91.77(17) . .
F5 Sb2 F4 91.77(17) 2_756 2_756
F5 Sb2 F4 88.23(17) 2_756 .
F5 Sb2 F5 180.0(2) 2_756 .
F6 Sb2 F4 89.89(17) 2_756 2_756
F6 Sb2 F4 89.89(17) . .
F6 Sb2 F4 90.11(17) . 2_756
F6 Sb2 F4 90.11(17) 2_756 .
F6 Sb2 F5 89.9(3) . .
F6 Sb2 F5 90.1(3) . 2_756
F6 Sb2 F5 90.1(3) 2_756 .
F6 Sb2 F5 89.9(3) 2_756 2_756
F6 Sb2 F6 180.0 . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.048(3) .
I2 C2 2.049(3) .
N1 N2 1.331(3) .
N1 C1 1.365(4) .
N1 C9 1.449(4) .
N2 N3 1.326(3) .
N3 C2 1.359(4) .
N3 C3 1.449(4) .
C1 C2 1.367(4) .
C3 C4 1.387(4) .
C3 C8 1.390(4) .
C4 C5 1.392(5) .
C4 C20 1.509(5) .
C5 H5 0.9500 .
C5 C6 1.393(5) .
C6 C7 1.387(5) .
C6 C19 1.508(4) .
C7 H7 0.9500 .
C7 C8 1.394(4) .
C8 C18 1.502(5) .
C9 C10 1.385(5) .
C9 C14 1.388(5) .
C10 C11 1.392(5) .
C10 C17 1.501(6) .
C11 H11 0.9500 .
C11 C12 1.384(6) .
C12 C13 1.389(5) .
C12 C16 1.503(5) .
C13 H13 0.9500 .
C13 C14 1.388(5) .
C14 C15 1.509(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Sb1 F1 1.854(3) .
Sb1 F1 1.854(3) 2_665
Sb1 F2 1.865(2) .
Sb1 F2 1.865(2) 2_665
Sb1 F3 1.867(3) .
Sb1 F3 1.867(3) 2_665
Sb2 F4 1.855(3) 2_756
Sb2 F4 1.855(3) .
Sb2 F5 1.851(3) .
Sb2 F5 1.851(3) 2_756
Sb2 F6 1.831(3) .
Sb2 F6 1.831(3) 2_756
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
I1 C1 C2 I2 4.3(5) . . . .
I1 C1 C2 N3 -178.1(2) . . . .
N1 N2 N3 C2 -0.3(3) . . . .
N1 N2 N3 C3 -174.0(3) . . . .
N1 C1 C2 I2 -177.6(2) . . . .
N1 C1 C2 N3 0.0(3) . . . .
N1 C9 C10 C11 -177.5(3) . . . .
N1 C9 C10 C17 1.9(5) . . . .
N1 C9 C14 C13 177.4(3) . . . .
N1 C9 C14 C15 -3.1(4) . . . .
N2 N1 C1 I1 178.0(2) . . . .
N2 N1 C1 C2 -0.2(3) . . . .
N2 N1 C9 C10 84.5(3) . . . .
N2 N1 C9 C14 -92.9(3) . . . .
N2 N3 C2 I2 178.0(2) . . . .
N2 N3 C2 C1 0.2(4) . . . .
N2 N3 C3 C4 -90.2(3) . . . .
N2 N3 C3 C8 89.0(3) . . . .
N3 C3 C4 C5 178.9(3) . . . .
N3 C3 C4 C20 -0.1(4) . . . .
N3 C3 C8 C7 -179.9(3) . . . .
N3 C3 C8 C18 0.3(4) . . . .
C1 N1 N2 N3 0.3(3) . . . .
C1 N1 C9 C10 -97.2(4) . . . .
C1 N1 C9 C14 85.4(4) . . . .
C2 N3 C3 C4 97.2(4) . . . .
C2 N3 C3 C8 -83.5(4) . . . .
C3 N3 C2 I2 -9.1(4) . . . .
C3 N3 C2 C1 173.1(3) . . . .
C3 C4 C5 C6 0.9(4) . . . .
C4 C3 C8 C7 -0.7(5) . . . .
C4 C3 C8 C18 179.5(3) . . . .
C4 C5 C6 C7 -0.4(5) . . . .
C4 C5 C6 C19 179.5(3) . . . .
C5 C6 C7 C8 -0.7(5) . . . .
C6 C7 C8 C3 1.2(5) . . . .
C6 C7 C8 C18 -179.0(3) . . . .
C8 C3 C4 C5 -0.3(4) . . . .
C8 C3 C4 C20 -179.3(3) . . . .
C9 N1 N2 N3 178.9(3) . . . .
C9 N1 C1 I1 -0.4(5) . . . .
C9 N1 C1 C2 -178.6(3) . . . .
C9 C10 C11 C12 0.9(5) . . . .
C10 C9 C14 C13 0.2(5) . . . .
C10 C9 C14 C15 179.7(3) . . . .
C10 C11 C12 C13 -1.5(5) . . . .
C10 C11 C12 C16 180.0(3) . . . .
C11 C12 C13 C14 1.3(5) . . . .
C12 C13 C14 C9 -0.7(5) . . . .
C12 C13 C14 C15 179.8(3) . . . .
C14 C9 C10 C11 -0.3(5) . . . .
C14 C9 C10 C17 179.1(3) . . . .
C16 C12 C13 C14 179.9(3) . . . .
C17 C10 C11 C12 -178.5(3) . . . .
C19 C6 C7 C8 179.5(3) . . . .
C20 C4 C5 C6 179.8(3) . . . .
