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#$Date: 2025-10-04 21:58:07 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/95/7719571.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_7719571
loop_
_publ_author_name
'Raju, Saravanan'
'Sharangi, Sanhati'
'Singh, Harkesh B.'
'Prabhuraj, R. S.'
'Srivastava, Rohit'
'Butcher, Ray J.'
'Kumar, Sangit'
_publ_section_title
;
 Thio-iso-phthalamide pincer ligand-driven oxidative addition of a C-Br
 bond to gold(I): synthesis and studies of SCS-gold(III) pincer complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13235
_journal_page_last               13245
_journal_paper_doi               10.1039/d5dt00916b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C24 H23 Br N2 S2'
_chemical_formula_sum            'C24 H23 Br N2 S2'
_chemical_formula_weight         483.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.764(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4867(4)
_cell_length_b                   9.9410(4)
_cell_length_c                   21.9494(7)
_cell_measurement_reflns_used    9092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9070
_cell_measurement_theta_min      2.0760
_cell_volume                     2267.21(15)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18633
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+1.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4713
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00916b2.cif
_cod_data_source_block           Compound_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719571
_shelx_shelxl_version_number     2019/2
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Br1 Br 0.04801(2) 0.56024(3) 0.64670(2) 0.03308(9) Uani 1 1 d . . . . .
S1 S 0.23531(7) 0.36288(6) 0.80195(3) 0.03285(15) Uani 1 1 d . . . . .
S2 S 0.1798(5) 0.5112(3) 0.49606(11) 0.0407(8) Uani 0.877(19) 1 d . U P A 1
S2A S 0.226(4) 0.543(3) 0.4884(7) 0.052(4) Uani 0.123(19) 1 d . U P A 2
N1 N 0.18570(18) 0.62498(19) 0.79314(8) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.196213 0.700369 0.773403 0.028 Uiso 1 1 calc R U . . .
N2 N 0.20878(18) 0.76506(19) 0.54121(8) 0.0240(4) Uani 1 1 d . . . . .
H2 H 0.237171 0.810119 0.574830 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2301(2) 0.5640(2) 0.65786(9) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.2954(2) 0.5943(2) 0.60823(9) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.4286(2) 0.5951(2) 0.61679(9) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.472716 0.616251 0.582941 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5003(2) 0.5659(2) 0.67358(10) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.4321(2) 0.5357(2) 0.72224(9) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.478398 0.513864 0.761215 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2985(2) 0.5365(2) 0.71530(9) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.6475(2) 0.5662(3) 0.68172(11) 0.0320(5) Uani 1 1 d D U . . .
C8 C 0.6892(5) 0.4323(5) 0.6510(3) 0.0482(13) Uani 0.686(9) 1 d D U P B 1
H8A H 0.657243 0.433530 0.606912 0.072 Uiso 0.686(9) 1 calc R U P B 1
H8B H 0.652957 0.354711 0.670176 0.072 Uiso 0.686(9) 1 calc R U P B 1
H8C H 0.783317 0.425634 0.656776 0.072 Uiso 0.686(9) 1 calc R U P B 1
C8A C 0.6995(13) 0.4323(11) 0.6815(7) 0.0482(13) Uani 0.314(9) 1 d D U P B 2
H8AA H 0.669822 0.379638 0.714590 0.072 Uiso 0.314(9) 1 calc R U P B 2
H8AB H 0.793727 0.436764 0.687858 0.072 Uiso 0.314(9) 1 calc R U P B 2
H8AC H 0.670405 0.389399 0.641852 0.072 Uiso 0.314(9) 1 calc R U P B 2
C9 C 0.7077(5) 0.5643(9) 0.7486(2) 0.0552(16) Uani 0.686(9) 1 d D U P B 1
H9A H 0.801270 0.573355 0.751038 0.083 Uiso 0.686(9) 1 calc R U P B 1
H9B H 0.687009 0.479146 0.767531 0.083 Uiso 0.686(9) 1 calc R U P B 1
H9C H 0.673541 0.639287 0.770510 0.083 Uiso 0.686(9) 1 calc R U P B 1
C9A C 0.6933(12) 0.6400(17) 0.7460(5) 0.0552(16) Uani 0.314(9) 1 d D U P B 2
H9AA H 0.668912 0.585316 0.779785 0.083 Uiso 0.314(9) 1 calc R U P B 2
H9AB H 0.651966 0.728376 0.746235 0.083 Uiso 0.314(9) 1 calc R U P B 2
H9AC H 0.786986 0.651325 0.751380 0.083 Uiso 0.314(9) 1 calc R U P B 2
C10 C 0.7002(12) 0.6846(8) 0.6490(3) 0.0454(16) Uani 0.686(9) 1 d D U P B 1
H10A H 0.670373 0.768880 0.665394 0.068 Uiso 0.686(9) 1 calc R U P B 1
H10B H 0.669732 0.679118 0.604829 0.068 Uiso 0.686(9) 1 calc R U P B 1
H10C H 0.794495 0.682041 0.655612 0.068 Uiso 0.686(9) 1 calc R U P B 1
C10A C 0.693(3) 0.6641(19) 0.6345(8) 0.0454(16) Uani 0.314(9) 1 d D U P B 2
H10D H 0.779729 0.696432 0.649775 0.068 Uiso 0.314(9) 1 calc R U P B 2
H10E H 0.633809 0.740692 0.628422 0.068 Uiso 0.314(9) 1 calc R U P B 2
H10F H 0.694379 0.617363 0.595266 0.068 Uiso 0.314(9) 1 calc R U P B 2
C11 C 0.2342(2) 0.5147(2) 0.77140(9) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.1178(2) 0.6344(2) 0.84554(10) 0.0246(5) Uani 1 1 d . . . . .
C13 C 0.1520(2) 0.7341(2) 0.88788(11) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.220399 0.793850 0.882674 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0859(3) 0.7471(3) 0.93860(11) 0.0340(6) Uani 1 1 d . . . . .
H14 H 0.109498 0.815483 0.968192 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0134(3) 0.6610(3) 0.94574(12) 0.0384(6) Uani 1 1 d . . . . .
H15 H -0.058106 0.669706 0.980406 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0483(3) 0.5625(3) 0.90301(13) 0.0419(7) Uani 1 1 d . . . . .
H16 H -0.117483 0.503616 0.908047 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0170(2) 0.5483(3) 0.85244(12) 0.0341(6) Uani 1 1 d . . . . .
H17 H -0.007335 0.480176 0.822810 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2250(2) 0.6320(2) 0.54648(9) 0.0239(5) Uani 1 1 d . . . . .
C19 C 0.1543(2) 0.8473(2) 0.49154(9) 0.0251(5) Uani 1 1 d . . . . .
C20 C 0.1809(2) 0.9840(3) 0.49800(10) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.233672 1.016332 0.533586 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1302(3) 1.0733(3) 0.45232(12) 0.0343(6) Uani 1 1 d . . . . .
H21 H 0.147957 1.166797 0.456719 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0541(3) 1.0261(3) 0.40067(11) 0.0382(6) Uani 1 1 d . . . . .
H22 H 0.019843 1.086875 0.369281 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0280(3) 0.8913(3) 0.39458(11) 0.0404(6) Uani 1 1 d . . . . .
H23 H -0.024545 0.859807 0.358765 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0766(2) 0.7998(3) 0.43959(10) 0.0336(6) Uani 1 1 d . . . . .
H24 H 0.057198 0.706664 0.435019 0.040 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'
Br Br -0.2901 2.4595 '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
C11 N1 C12 126.78(19) . . ?
C11 N1 H1 116.6 . . ?
C12 N1 H1 116.6 . . ?
C18 N2 C19 132.04(19) . . ?
C18 N2 H2 114.0 . . ?
C19 N2 H2 114.0 . . ?
C6 C1 C2 120.17(19) . . ?
C6 C1 Br1 120.09(15) . . ?
C2 C1 Br1 119.74(16) . . ?
C3 C2 C1 119.20(19) . . ?
C3 C2 C18 119.04(19) . . ?
C1 C2 C18 121.7(2) . . ?
C2 C3 C4 122.12(19) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C7 121.13(19) . . ?
C5 C4 C7 121.63(19) . . ?
C6 C5 C4 121.91(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.32(18) . . ?
C5 C6 C11 117.93(18) . . ?
C1 C6 C11 122.67(19) . . ?
C9 C7 C10 109.7(4) . . ?
C8A C7 C4 112.0(6) . . ?
C9 C7 C4 113.2(3) . . ?
C10 C7 C4 111.8(5) . . ?
C8A C7 C10A 115.4(11) . . ?
C4 C7 C10A 108.7(12) . . ?
C9 C7 C8 107.5(3) . . ?
C10 C7 C8 108.1(4) . . ?
C4 C7 C8 106.4(3) . . ?
C8A C7 C9A 110.9(7) . . ?
C4 C7 C9A 106.3(5) . . ?
C10A C7 C9A 102.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1 C11 C6 114.42(19) . . ?
N1 C11 S1 126.32(16) . . ?
C6 C11 S1 119.19(16) . . ?
C13 C12 C17 120.4(2) . . ?
C13 C12 N1 118.4(2) . . ?
C17 C12 N1 121.1(2) . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.5(2) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N2 C18 C2 111.51(19) . . ?
N2 C18 S2A 120.6(9) . . ?
C2 C18 S2A 122.7(5) . . ?
N2 C18 S2 129.60(19) . . ?
C2 C18 S2 118.89(19) . . ?
C20 C19 C24 120.2(2) . . ?
C20 C19 N2 115.5(2) . . ?
C24 C19 N2 124.3(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 118.6(3) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
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
Br1 C1 1.892(2) . ?
S1 C11 1.651(2) . ?
S2 C18 1.658(3) . ?
S2A C18 1.555(13) . ?
N1 C11 1.325(3) . ?
N1 C12 1.435(3) . ?
N1 H1 0.8800 . ?
N2 C18 1.337(3) . ?
N2 C19 1.419(3) . ?
N2 H2 0.8800 . ?
C1 C6 1.391(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.385(3) . ?
C2 C18 1.501(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C7 1.529(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.497(3) . ?
C7 C8A 1.438(11) . ?
C7 C9 1.518(5) . ?
C7 C10 1.521(7) . ?
C7 C10A 1.544(14) . ?
C7 C8 1.580(6) . ?
C7 C9A 1.606(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C12 C13 1.373(3) . ?
C12 C17 1.384(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 S1 0.88 2.49 3.3320(19) 161.3 2_556 yes
N2 H2 S1 0.88 2.73 3.5490(18) 155.0 2_556 yes
C24 H24 S2^a 0.95 2.60 3.252(4) 126.1 . yes
C24 H24 S2A^b 0.95 2.57 3.112(14) 116.4 . yes
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
C6 C1 C2 C3 0.7(3) . . . . ?
Br1 C1 C2 C3 -179.23(16) . . . . ?
C6 C1 C2 C18 -176.5(2) . . . . ?
Br1 C1 C2 C18 3.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C18 C2 C3 C4 177.6(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C4 C7 179.4(2) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C7 C4 C5 C6 179.4(2) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C4 C5 C6 C11 -174.7(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
Br1 C1 C6 C5 178.04(16) . . . . ?
C2 C1 C6 C11 174.8(2) . . . . ?
Br1 C1 C6 C11 -5.2(3) . . . . ?
C3 C4 C7 C8A -101.2(7) . . . . ?
C5 C4 C7 C8A 78.3(7) . . . . ?
C3 C4 C7 C9 166.7(4) . . . . ?
C5 C4 C7 C9 -13.8(5) . . . . ?
C3 C4 C7 C10 42.3(4) . . . . ?
C5 C4 C7 C10 -138.2(4) . . . . ?
C3 C4 C7 C10A 27.6(9) . . . . ?
C5 C4 C7 C10A -152.9(9) . . . . ?
C3 C4 C7 C8 -75.5(4) . . . . ?
C5 C4 C7 C8 104.0(4) . . . . ?
C3 C4 C7 C9A 137.5(7) . . . . ?
C5 C4 C7 C9A -43.0(7) . . . . ?
C12 N1 C11 C6 179.2(2) . . . . ?
C12 N1 C11 S1 -3.8(3) . . . . ?
C5 C6 C11 N1 104.6(2) . . . . ?
C1 C6 C11 N1 -72.1(3) . . . . ?
C5 C6 C11 S1 -72.6(2) . . . . ?
C1 C6 C11 S1 110.6(2) . . . . ?
C11 N1 C12 C13 132.8(2) . . . . ?
C11 N1 C12 C17 -49.5(3) . . . . ?
C17 C12 C13 C14 1.0(4) . . . . ?
N1 C12 C13 C14 178.7(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C13 C12 C17 C16 -0.8(4) . . . . ?
N1 C12 C17 C16 -178.5(2) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C19 N2 C18 C2 176.7(2) . . . . ?
C19 N2 C18 S2A 21.4(19) . . . . ?
C19 N2 C18 S2 -3.2(5) . . . . ?
C3 C2 C18 N2 -85.9(3) . . . . ?
C1 C2 C18 N2 91.3(3) . . . . ?
C3 C2 C18 S2A 69(2) . . . . ?
C1 C2 C18 S2A -114(2) . . . . ?
C3 C2 C18 S2 93.9(3) . . . . ?
C1 C2 C18 S2 -88.8(3) . . . . ?
C18 N2 C19 C20 -165.4(2) . . . . ?
C18 N2 C19 C24 16.1(4) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
N2 C19 C20 C21 -178.9(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
N2 C19 C24 C23 179.2(2) . . . . ?
