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#$Date: 2023-01-23 12:19:13 +0200 (Mon, 23 Jan 2023) $
#$Revision: 280531 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106555.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_8106555
loop_
_publ_author_name
'Ghabbour, Hazem A.'
'Mostafa, Gamal A.E.'
_publ_section_title
;
 Synthesis and crystal structure of
 2-((5-chlorobenzo[c][1,2,5]thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-3-ium
 tetraphenylborate, C33H29BClN5S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              421
_journal_page_last               422
_journal_paper_doi               10.1515/ncrs-2016-0296
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C33 H29 B Cl N5 S'
_chemical_formula_weight         573.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.251(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2163(7)
_cell_length_b                   15.2998(10)
_cell_length_c                   19.5929(11)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.25
_cell_volume                     2843.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25521
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+2.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3840
_reflns_number_total             5864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0296_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
B1 B -1.5055(3) 0.71042(18) -0.57423(18) 0.0147(6) Uani 1 1 d . . .
C10 C -1.6551(2) 0.65672(16) -0.61557(15) 0.0170(6) Uani 1 1 d . . .
C11 C -1.7605(3) 0.68728(19) -0.60349(18) 0.0286(7) Uani 1 1 d . . .
H11A H -1.7400 0.7346 -0.5691 0.034 Uiso 1 1 calc R . .
C12 C -1.8927(3) 0.6507(2) -0.6400(2) 0.0423(9) Uani 1 1 d . . .
H12A H -1.9596 0.6739 -0.6309 0.051 Uiso 1 1 calc R . .
C13 C -1.9259(3) 0.5793(2) -0.6904(2) 0.0444(10) Uani 1 1 d . . .
H13A H -2.0150 0.5542 -0.7153 0.053 Uiso 1 1 calc R . .
C14 C -1.8252(3) 0.54588(19) -0.70324(18) 0.0355(8) Uani 1 1 d . . .
H14A H -1.8462 0.4973 -0.7363 0.043 Uiso 1 1 calc R . .
C15 C -1.6923(3) 0.58440(17) -0.66707(16) 0.0227(6) Uani 1 1 d . . .
H15A H -1.6265 0.5615 -0.6774 0.027 Uiso 1 1 calc R . .
C16 C -1.4378(2) 0.72227(15) -0.47726(16) 0.0165(6) Uani 1 1 d . . .
C17 C -1.4661(3) 0.66420(17) -0.43231(16) 0.0220(6) Uani 1 1 d . . .
H17A H -1.5314 0.6198 -0.4596 0.026 Uiso 1 1 calc R . .
C18 C -1.4017(3) 0.66951(19) -0.34920(18) 0.0301(7) Uani 1 1 d . . .
H18A H -1.4223 0.6286 -0.3218 0.036 Uiso 1 1 calc R . .
C19 C -1.3065(3) 0.7360(2) -0.30728(19) 0.0375(8) Uani 1 1 d . . .
H19A H -1.2644 0.7412 -0.2517 0.045 Uiso 1 1 calc R . .
C20 C -1.2749(3) 0.79450(19) -0.34904(18) 0.0332(8) Uani 1 1 d . . .
H20A H -1.2106 0.8392 -0.3213 0.040 Uiso 1 1 calc R . .
C21 C -1.3381(3) 0.78739(17) -0.43182(17) 0.0234(6) Uani 1 1 d . . .
H21A H -1.3137 0.8271 -0.4583 0.028 Uiso 1 1 calc R . .
C22 C -1.3875(2) 0.65490(15) -0.58162(15) 0.0152(5) Uani 1 1 d . . .
C23 C -1.3114(3) 0.68563(18) -0.61409(17) 0.0254(7) Uani 1 1 d . . .
H23A H -1.3306 0.7414 -0.6364 0.030 Uiso 1 1 calc R . .
C24 C -1.2073(3) 0.6360(2) -0.61453(19) 0.0383(8) Uani 1 1 d . . .
H24A H -1.1597 0.6589 -0.6374 0.046 Uiso 1 1 calc R . .
C25 C -1.1745(3) 0.5537(2) -0.58147(18) 0.0338(8) Uani 1 1 d . . .
H25A H -1.1047 0.5209 -0.5815 0.041 Uiso 1 1 calc R . .
C26 C -1.2467(3) 0.52042(17) -0.54833(17) 0.0249(7) Uani 1 1 d . . .
H26A H -1.2259 0.4648 -0.5257 0.030 Uiso 1 1 calc R . .
C27 C -1.3502(3) 0.57008(16) -0.54880(16) 0.0194(6) Uani 1 1 d . . .
H27A H -1.3977 0.5462 -0.5262 0.023 Uiso 1 1 calc R . .
C28 C -1.5516(2) 0.80402(16) -0.62342(16) 0.0182(6) Uani 1 1 d . . .
C29 C -1.5867(3) 0.80992(17) -0.70365(17) 0.0226(6) Uani 1 1 d . . .
H29A H -1.5742 0.7609 -0.7273 0.027 Uiso 1 1 calc R . .
C30 C -1.6397(3) 0.88605(19) -0.74945(19) 0.0300(7) Uani 1 1 d . . .
H30A H -1.6598 0.8874 -0.8020 0.036 Uiso 1 1 calc R . .
C31 C -1.6624(3) 0.95977(19) -0.71657(19) 0.0339(8) Uani 1 1 d . . .
H31A H -1.6984 1.0106 -0.7469 0.041 Uiso 1 1 calc R . .
C32 C -1.6307(3) 0.95646(18) -0.6384(2) 0.0315(8) Uani 1 1 d . . .
H32A H -1.6456 1.0054 -0.6157 0.038 Uiso 1 1 calc R . .
C33 C -1.5765(3) 0.88021(16) -0.59299(18) 0.0247(7) Uani 1 1 d . . .
H33A H -1.5561 0.8798 -0.5403 0.030 Uiso 1 1 calc R . .
S1 S -1.09741(10) 1.08546(5) -0.40163(5) 0.0437(3) Uani 1 1 d . . .
N1 N -0.9464(3) 1.11992(15) -0.38099(16) 0.0434(7) Uani 1 1 d . . .
N2 N -1.0879(2) 0.98290(15) -0.41799(15) 0.0295(6) Uani 1 1 d . . .
N3 N -0.9888(3) 0.81570(14) -0.44240(16) 0.0293(6) Uani 1 1 d . . .
N4 N -1.0586(3) 0.68210(14) -0.41825(16) 0.0282(6) Uani 1 1 d . . .
N5 N -0.9314(2) 0.76634(16) -0.31471(15) 0.0247(6) Uani 1 1 d . . .
Cl1 Cl -0.69287(10) 0.79884(6) -0.40589(6) 0.0551(3) Uani 1 1 d . . .
C1 C -0.8775(3) 1.05025(17) -0.38432(18) 0.0307(7) Uani 1 1 d . . .
C2 C -0.7381(3) 1.0472(2) -0.3671(2) 0.0462(9) Uani 1 1 d . . .
H2A H -0.6831 1.0975 -0.3521 0.055 Uiso 1 1 calc R . .
C3 C -0.6870(3) 0.9705(3) -0.3729(2) 0.0485(10) Uani 1 1 d . . .
H3A H -0.5948 0.9679 -0.3608 0.058 Uiso 1 1 calc R . .
C4 C -0.7693(3) 0.8927(2) -0.39710(19) 0.0320(7) Uani 1 1 d . . .
C5 C -0.9038(3) 0.89156(16) -0.41476(17) 0.0226(6) Uani 1 1 d . . .
C6 C -0.9595(3) 0.97181(16) -0.40661(16) 0.0204(6) Uani 1 1 d . . .
C7 C -0.9926(3) 0.75697(16) -0.39250(16) 0.0199(6) Uani 1 1 d . . .
C8 C -1.0564(3) 0.63496(17) -0.35369(19) 0.0305(7) Uani 1 1 d . . .
H8A H -1.0191 0.5764 -0.3483 0.037 Uiso 1 1 calc R . .
H8B H -1.1500 0.6311 -0.3626 0.037 Uiso 1 1 calc R . .
C9 C -0.9586(3) 0.69055(18) -0.27911(18) 0.0279(7) Uani 1 1 d . . .
H9A H -1.0046 0.7077 -0.2511 0.033 Uiso 1 1 calc R . .
H9B H -0.8721 0.6596 -0.2420 0.033 Uiso 1 1 calc R . .
H1N5 H -0.885(3) 0.8023(18) -0.2903(18) 0.022(9) Uiso 1 1 d . . .
H1N3 H -1.024(3) 0.802(2) -0.493(2) 0.045(10) Uiso 1 1 d . . .
H1N4 H -1.118(4) 0.671(2) -0.470(2) 0.061(12) Uiso 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C16 B1 C10 110.3(2) . .
C16 B1 C22 105.25(19) . .
C10 B1 C22 110.9(2) . .
C16 B1 C28 112.9(2) . .
C10 B1 C28 103.15(19) . .
C22 B1 C28 114.4(2) . .
C15 C10 C11 115.5(2) . .
C15 C10 B1 125.6(2) . .
C11 C10 B1 118.7(2) . .
C12 C11 C10 123.2(3) . .
C12 C11 H11A 118.4 . .
C10 C11 H11A 118.4 . .
C11 C12 C13 119.9(3) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C14 C13 C12 119.2(3) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C15 120.5(3) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C14 C15 C10 121.7(3) . .
C14 C15 H15A 119.2 . .
C10 C15 H15A 119.2 . .
C17 C16 C21 115.0(2) . .
C17 C16 B1 122.6(2) . .
C21 C16 B1 122.2(2) . .
C18 C17 C16 123.3(3) . .
C18 C17 H17A 118.3 . .
C16 C17 H17A 118.3 . .
C19 C18 C17 119.6(3) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C20 C19 C18 119.1(3) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C19 C20 C21 120.7(3) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C20 C21 C16 122.3(3) . .
C20 C21 H21A 118.8 . .
C16 C21 H21A 118.8 . .
C23 C22 C27 114.5(2) . .
C23 C22 B1 125.8(2) . .
C27 C22 B1 119.5(2) . .
C22 C23 C24 122.6(3) . .
C22 C23 H23A 118.7 . .
C24 C23 H23A 118.7 . .
C25 C24 C23 120.6(3) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C24 C25 C26 119.0(3) . .
C24 C25 H25A 120.5 . .
C26 C25 H25A 120.5 . .
C25 C26 C27 119.8(3) . .
C25 C26 H26A 120.1 . .
C27 C26 H26A 120.1 . .
C26 C27 C22 123.5(3) . .
C26 C27 H27A 118.2 . .
C22 C27 H27A 118.2 . .
C33 C28 C29 114.9(2) . .
C33 C28 B1 123.0(2) . .
C29 C28 B1 121.6(2) . .
C30 C29 C28 122.8(3) . .
C30 C29 H29A 118.6 . .
C28 C29 H29A 118.6 . .
C31 C30 C29 120.0(3) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 119.0(3) . .
C32 C31 H31A 120.5 . .
C30 C31 H31A 120.5 . .
C31 C32 C33 120.4(3) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C32 C33 C28 122.8(3) . .
C32 C33 H33A 118.6 . .
C28 C33 H33A 118.6 . .
N1 S1 N2 101.33(13) . .
C1 N1 S1 106.6(2) . .
C6 N2 S1 105.51(19) . .
C7 N3 C5 123.1(2) . .
C7 N3 H1N3 120(2) . .
C5 N3 H1N3 115(2) . .
C7 N4 C8 110.9(3) . .
C7 N4 H1N4 122(2) . .
C8 N4 H1N4 124(2) . .
C7 N5 C9 110.8(2) . .
C7 N5 H1N5 126(2) . .
C9 N5 H1N5 123(2) . .
N1 C1 C2 127.5(3) . .
N1 C1 C6 112.9(3) . .
C2 C1 C6 119.6(3) . .
C3 C2 C1 118.6(3) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 122.0(3) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C5 C4 C3 122.1(3) . .
C5 C4 Cl1 120.5(2) . .
C3 C4 Cl1 117.4(2) . .
C4 C5 N3 122.7(3) . .
C4 C5 C6 117.1(2) . .
N3 C5 C6 120.2(2) . .
N2 C6 C5 125.8(2) . .
N2 C6 C1 113.7(2) . .
C5 C6 C1 120.5(2) . .
N5 C7 N4 112.5(3) . .
N5 C7 N3 125.1(2) . .
N4 C7 N3 122.3(3) . .
N4 C8 C9 103.1(2) . .
N4 C8 H8A 111.1 . .
C9 C8 H8A 111.1 . .
N4 C8 H8B 111.1 . .
C9 C8 H8B 111.1 . .
H8A C8 H8B 109.1 . .
N5 C9 C8 102.1(2) . .
N5 C9 H9A 111.3 . .
C8 C9 H9A 111.3 . .
N5 C9 H9B 111.3 . .
C8 C9 H9B 111.3 . .
H9A C9 H9B 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C16 1.637(4) .
B1 C10 1.642(4) .
B1 C22 1.643(4) .
B1 C28 1.648(4) .
C10 C15 1.403(4) .
C10 C11 1.404(4) .
C11 C12 1.376(4) .
C11 H11A 0.9300 .
C12 C13 1.382(5) .
C12 H12A 0.9300 .
C13 C14 1.380(5) .
C13 H13A 0.9300 .
C14 C15 1.395(4) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.401(4) .
C16 C21 1.405(4) .
C17 C18 1.387(4) .
C17 H17A 0.9300 .
C18 C19 1.383(4) .
C18 H18A 0.9300 .
C19 C20 1.380(5) .
C19 H19A 0.9300 .
C20 C21 1.385(4) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.390(4) .
C22 C27 1.409(3) .
C23 C24 1.397(4) .
C23 H23A 0.9300 .
C24 C25 1.374(4) .
C24 H24A 0.9300 .
C25 C26 1.377(4) .
C25 H25A 0.9300 .
C26 C27 1.383(4) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C33 1.404(4) .
C28 C29 1.405(4) .
C29 C30 1.395(4) .
C29 H29A 0.9300 .
C30 C31 1.388(4) .
C30 H30A 0.9300 .
C31 C32 1.376(4) .
C31 H31A 0.9300 .
C32 C33 1.395(4) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
S1 N1 1.606(3) .
S1 N2 1.616(2) .
N1 C1 1.338(4) .
N2 C6 1.345(3) .
N3 C7 1.345(3) .
N3 C5 1.414(3) .
N3 H1N3 0.87(3) .
N4 C7 1.310(3) .
N4 C8 1.445(4) .
N4 H1N4 0.88(4) .
N5 C7 1.303(4) .
N5 C9 1.467(3) .
N5 H1N5 0.73(3) .
Cl1 C4 1.728(3) .
C1 C2 1.414(5) .
C1 C6 1.431(4) .
C2 C3 1.338(5) .
C2 H2A 0.9300 .
C3 C4 1.423(4) .
C3 H3A 0.9300 .
C4 C5 1.356(4) .
C5 C6 1.425(4) .
C8 C9 1.533(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
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
C16 B1 C10 C15 -130.6(3) . . . .
C22 B1 C10 C15 -14.4(3) . . . .
C28 B1 C10 C15 108.6(3) . . . .
C16 B1 C10 C11 53.5(3) . . . .
C22 B1 C10 C11 169.8(2) . . . .
C28 B1 C10 C11 -67.3(3) . . . .
C15 C10 C11 C12 -1.0(4) . . . .
B1 C10 C11 C12 175.3(3) . . . .
C10 C11 C12 C13 1.1(5) . . . .
C11 C12 C13 C14 -0.1(5) . . . .
C12 C13 C14 C15 -1.1(4) . . . .
C13 C14 C15 C10 1.3(4) . . . .
C11 C10 C15 C14 -0.2(4) . . . .
B1 C10 C15 C14 -176.2(2) . . . .
C10 B1 C16 C17 26.2(3) . . . .
C22 B1 C16 C17 -93.5(3) . . . .
C28 B1 C16 C17 141.1(2) . . . .
C10 B1 C16 C21 -159.1(2) . . . .
C22 B1 C16 C21 81.2(3) . . . .
C28 B1 C16 C21 -44.2(3) . . . .
C21 C16 C17 C18 0.0(3) . . . .
B1 C16 C17 C18 175.1(2) . . . .
C16 C17 C18 C19 1.4(4) . . . .
C17 C18 C19 C20 -1.7(4) . . . .
C18 C19 C20 C21 0.5(4) . . . .
C19 C20 C21 C16 1.1(4) . . . .
C17 C16 C21 C20 -1.3(3) . . . .
B1 C16 C21 C20 -176.4(2) . . . .
C16 B1 C22 C23 -114.3(3) . . . .
C10 B1 C22 C23 126.4(3) . . . .
C28 B1 C22 C23 10.2(4) . . . .
C16 B1 C22 C27 61.7(3) . . . .
C10 B1 C22 C27 -57.6(3) . . . .
C28 B1 C22 C27 -173.8(2) . . . .
C27 C22 C23 C24 0.4(4) . . . .
B1 C22 C23 C24 176.6(3) . . . .
C22 C23 C24 C25 -0.7(5) . . . .
C23 C24 C25 C26 0.5(5) . . . .
C24 C25 C26 C27 0.0(4) . . . .
C25 C26 C27 C22 -0.2(4) . . . .
C23 C22 C27 C26 0.0(4) . . . .
B1 C22 C27 C26 -176.4(2) . . . .
C16 B1 C28 C33 -20.7(3) . . . .
C10 B1 C28 C33 98.3(3) . . . .
C22 B1 C28 C33 -141.1(2) . . . .
C16 B1 C28 C29 167.9(2) . . . .
C10 B1 C28 C29 -73.1(3) . . . .
C22 B1 C28 C29 47.5(3) . . . .
C33 C28 C29 C30 1.3(4) . . . .
B1 C28 C29 C30 173.3(2) . . . .
C28 C29 C30 C31 -1.3(4) . . . .
C29 C30 C31 C32 0.6(4) . . . .
C30 C31 C32 C33 0.1(4) . . . .
C31 C32 C33 C28 0.0(4) . . . .
C29 C28 C33 C32 -0.6(4) . . . .
B1 C28 C33 C32 -172.5(2) . . . .
N2 S1 N1 C1 -1.3(2) . . . .
N1 S1 N2 C6 0.5(2) . . . .
S1 N1 C1 C2 -177.0(3) . . . .
S1 N1 C1 C6 1.7(3) . . . .
N1 C1 C2 C3 179.1(3) . . . .
C6 C1 C2 C3 0.6(5) . . . .
C1 C2 C3 C4 1.1(5) . . . .
C2 C3 C4 C5 -0.8(5) . . . .
C2 C3 C4 Cl1 177.6(3) . . . .
C3 C4 C5 N3 177.0(3) . . . .
Cl1 C4 C5 N3 -1.3(4) . . . .
C3 C4 C5 C6 -1.2(4) . . . .
Cl1 C4 C5 C6 -179.5(2) . . . .
C7 N3 C5 C4 89.2(4) . . . .
C7 N3 C5 C6 -92.7(3) . . . .
S1 N2 C6 C5 -179.7(2) . . . .
S1 N2 C6 C1 0.4(3) . . . .
C4 C5 C6 N2 -177.0(3) . . . .
N3 C5 C6 N2 4.7(4) . . . .
C4 C5 C6 C1 2.8(4) . . . .
N3 C5 C6 C1 -175.4(3) . . . .
N1 C1 C6 N2 -1.5(4) . . . .
C2 C1 C6 N2 177.3(3) . . . .
N1 C1 C6 C5 178.7(3) . . . .
C2 C1 C6 C5 -2.5(4) . . . .
C9 N5 C7 N4 -1.7(3) . . . .
C9 N5 C7 N3 179.1(3) . . . .
C8 N4 C7 N5 5.8(3) . . . .
C8 N4 C7 N3 -175.0(2) . . . .
C5 N3 C7 N5 7.4(4) . . . .
C5 N3 C7 N4 -171.7(3) . . . .
C7 N4 C8 C9 -7.0(3) . . . .
C7 N5 C9 C8 -2.7(3) . . . .
N4 C8 C9 N5 5.5(3) . . . .
