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#$Date: 2025-01-06 13:47:15 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249603.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_7249603
loop_
_publ_author_name
'Hardin, Maison'
'Zeller, Matthias'
'Rosokha, Sergiy V.'
_publ_section_title
;
 Complexes of N-chloroquinuclidinium with chloride: strong halogen bonding
 via chlorine atoms
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6784
_journal_page_last               6788
_journal_paper_doi               10.1039/D4CE01053A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C7 H4 N O3 S, 2(C7 H13 Cl N), Cl'
_chemical_formula_sum            'C21 H30 Cl3 N3 O3 S'
_chemical_formula_weight         510.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2805(14)
_cell_length_b                   10.9819(18)
_cell_length_c                   38.981(4)
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      80.3224
_cell_measurement_theta_min      4.5373
_cell_volume                     4829.0(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.10-0 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            61585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.863
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    4.478
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+2.5786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             5252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01053a2.cif
_cod_data_source_block           RS206_0m
_cod_depositor_comments
'Adding full bibliography for 7249603--7249605.cif.'
_cod_database_code               7249603
_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_min   0.468
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cl1 Cl 0.28736(5) 0.39858(5) 0.65957(2) 0.03657(15) Uani 1 1 d . . . . .
Cl2 Cl 0.38131(4) 0.13922(5) 0.70712(2) 0.03285(15) Uani 1 1 d . . . . .
Cl3 Cl 0.15647(5) 0.24541(5) 0.70766(2) 0.03450(15) Uani 1 1 d . . . . .
S1 S 0.48709(5) 0.08262(5) 0.56841(2) 0.03484(15) Uani 1 1 d . . . . .
O1 O 0.66370(17) 0.2685(2) 0.62677(4) 0.0521(5) Uani 1 1 d . . . . .
O2 O 0.37414(14) 0.12703(19) 0.55599(5) 0.0496(5) Uani 1 1 d . . . . .
O3 O 0.49618(18) -0.04820(18) 0.56934(6) 0.0537(5) Uani 1 1 d . . . . .
N1 N 0.51945(17) 0.14351(19) 0.60459(5) 0.0390(4) Uani 1 1 d . . . . .
N2 N 0.36525(16) 0.48654(17) 0.62852(5) 0.0331(4) Uani 1 1 d . . . . .
N3 N 0.52262(15) 0.06602(15) 0.70573(4) 0.0284(4) Uani 1 1 d . . . . .
C1 C 0.61814(19) 0.2129(2) 0.60242(5) 0.0357(5) Uani 1 1 d . . . . .
C2 C 0.66867(19) 0.2185(2) 0.56675(5) 0.0332(4) Uani 1 1 d . . . . .
C3 C 0.7640(2) 0.2860(2) 0.55530(6) 0.0429(5) Uani 1 1 d . . . . .
H3 H 0.809029 0.334874 0.570601 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7917(2) 0.2799(3) 0.52068(7) 0.0520(6) Uani 1 1 d . . . . .
H4 H 0.856323 0.326121 0.512060 0.062 Uiso 1 1 calc R U . . .
C5 C 0.7270(3) 0.2077(3) 0.49851(7) 0.0534(7) Uani 1 1 d . . . . .
H5 H 0.748769 0.204753 0.474986 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6306(2) 0.1391(3) 0.50972(6) 0.0463(6) Uani 1 1 d . . . . .
H6 H 0.585768 0.089762 0.494473 0.056 Uiso 1 1 calc R U . . .
C7 C 0.60373(19) 0.1468(2) 0.54438(5) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.3079(2) 0.6093(2) 0.62562(6) 0.0354(5) Uani 1 1 d . . . . .
H8A H 0.307433 0.650386 0.648234 0.042 Uiso 1 1 calc R U . . .
H8B H 0.224895 0.600624 0.617713 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3798(2) 0.6846(2) 0.59960(7) 0.0462(6) Uani 1 1 d . . . . .
H9A H 0.326591 0.713863 0.581149 0.055 Uiso 1 1 calc R U . . .
H9B H 0.414108 0.756608 0.611211 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4785(2) 0.6087(3) 0.58409(7) 0.0463(6) Uani 1 1 d . . . . .
H10 H 0.522578 0.657318 0.566547 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4922(2) 0.5004(3) 0.64055(7) 0.0462(6) Uani 1 1 d . . . . .
H11A H 0.527666 0.419239 0.644673 0.055 Uiso 1 1 calc R U . . .
H11B H 0.494522 0.546936 0.662291 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5626(2) 0.5683(3) 0.61256(8) 0.0569(7) Uani 1 1 d . . . . .
H12A H 0.602234 0.640313 0.622653 0.068 Uiso 1 1 calc R U . . .
H12B H 0.624328 0.514040 0.602982 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3580(2) 0.4210(2) 0.59456(6) 0.0397(5) Uani 1 1 d . . . . .
H13A H 0.274026 0.410693 0.587794 0.048 Uiso 1 1 calc R U . . .
H13B H 0.394340 0.339242 0.596598 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4236(3) 0.4954(3) 0.56741(7) 0.0522(6) Uani 1 1 d . . . . .
H14A H 0.367747 0.520333 0.549129 0.063 Uiso 1 1 calc R U . . .
H14B H 0.486717 0.445173 0.556854 0.063 Uiso 1 1 calc R U . . .
C15 C 0.61752(19) 0.1612(2) 0.70267(6) 0.0342(5) Uani 1 1 d . . . . .
H15A H 0.613556 0.217598 0.722441 0.041 Uiso 1 1 calc R U . . .
H15B H 0.605969 0.208923 0.681387 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7382(2) 0.0976(2) 0.70187(8) 0.0468(6) Uani 1 1 d . . . . .
H16A H 0.781107 0.120641 0.680687 0.056 Uiso 1 1 calc R U . . .
H16B H 0.786115 0.124143 0.721782 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7219(2) -0.0393(2) 0.70296(7) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.800604 -0.081001 0.701942 0.055 Uiso 1 1 calc R U . . .
C18 C 0.52423(19) -0.01719(19) 0.67486(5) 0.0324(4) Uani 1 1 d . . . . .
H18A H 0.508092 0.030117 0.653756 0.039 Uiso 1 1 calc R U . . .
H18B H 0.462244 -0.080458 0.677213 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6462(3) -0.0766(3) 0.67260(10) 0.0685(10) Uani 1 1 d . . . . .
H19A H 0.637375 -0.166303 0.672281 0.082 Uiso 1 1 calc R U . . .
H19B H 0.685627 -0.051578 0.651027 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5386(2) -0.00592(19) 0.73813(6) 0.0342(4) Uani 1 1 d . . . . .
H20A H 0.473491 -0.065745 0.740639 0.041 Uiso 1 1 calc R U . . .
H20B H 0.537322 0.049089 0.758247 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6582(2) -0.0720(3) 0.73601(9) 0.0599(8) Uani 1 1 d . . . . .
H21A H 0.708007 -0.048760 0.755875 0.072 Uiso 1 1 calc R U . . .
H21B H 0.645200 -0.161096 0.736928 0.072 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O3 S1 O2 114.02(12) . . ?
O3 S1 N1 112.18(12) . . ?
O2 S1 N1 110.74(11) . . ?
O3 S1 C7 111.04(11) . . ?
O2 S1 C7 110.16(11) . . ?
N1 S1 C7 97.52(10) . . ?
C1 N1 S1 111.56(15) . . ?
C8 N2 C13 109.85(17) . . ?
C8 N2 C11 109.94(18) . . ?
C13 N2 C11 111.76(19) . . ?
C8 N2 Cl1 109.02(14) . . ?
C13 N2 Cl1 108.11(14) . . ?
C11 N2 Cl1 108.08(15) . . ?
C20 N3 C15 110.37(16) . . ?
C20 N3 C18 110.51(16) . . ?
C15 N3 C18 110.43(16) . . ?
C20 N3 Cl2 108.57(13) . . ?
C15 N3 Cl2 109.00(13) . . ?
C18 N3 Cl2 107.88(13) . . ?
O1 C1 N1 124.8(2) . . ?
O1 C1 C2 122.0(2) . . ?
N1 C1 C2 113.16(19) . . ?
C3 C2 C7 120.9(2) . . ?
C3 C2 C1 128.0(2) . . ?
C7 C2 C1 110.99(19) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 116.3(2) . . ?
C7 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C2 C7 C6 122.2(2) . . ?
C2 C7 S1 106.73(15) . . ?
C6 C7 S1 131.04(19) . . ?
N2 C8 C9 107.75(18) . . ?
N2 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N2 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C12 109.0(2) . . ?
C9 C10 C14 108.6(2) . . ?
C12 C10 C14 108.9(2) . . ?
C9 C10 H10 110.1 . . ?
C12 C10 H10 110.1 . . ?
C14 C10 H10 110.1 . . ?
N2 C11 C12 108.4(2) . . ?
N2 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C10 C12 C11 109.6(2) . . ?
C10 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 C14 109.04(19) . . ?
N2 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C10 109.6(2) . . ?
C13 C14 H14A 109.8 . . ?
C10 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C10 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C16 108.58(18) . . ?
N3 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C17 C16 C15 110.1(2) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C19 C17 C16 108.3(2) . . ?
C19 C17 C21 109.4(3) . . ?
C16 C17 C21 108.4(2) . . ?
C19 C17 H17 110.2 . . ?
C16 C17 H17 110.2 . . ?
C21 C17 H17 110.2 . . ?
N3 C18 C19 108.40(19) . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C17 C19 C18 110.3(2) . . ?
C17 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 C21 108.00(19) . . ?
N3 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
N3 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C17 C21 C20 110.5(2) . . ?
C17 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C17 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
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
Cl1 N2 1.7807(19) . ?
Cl2 N3 1.7861(18) . ?
S1 O3 1.441(2) . ?
S1 O2 1.4477(17) . ?
S1 N1 1.603(2) . ?
S1 C7 1.762(2) . ?
O1 C1 1.240(3) . ?
N1 C1 1.352(3) . ?
N2 C8 1.500(3) . ?
N2 C13 1.509(3) . ?
N2 C11 1.514(3) . ?
N3 C20 1.500(3) . ?
N3 C15 1.501(3) . ?
N3 C18 1.511(3) . ?
C1 C2 1.504(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.385(3) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.540(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.525(4) . ?
C10 C14 1.534(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.542(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.516(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.516(4) . ?
C17 C21 1.518(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.535(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
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
O3 S1 N1 C1 115.17(17) . . . . ?
O2 S1 N1 C1 -116.19(17) . . . . ?
C7 S1 N1 C1 -1.24(18) . . . . ?
S1 N1 C1 O1 -178.7(2) . . . . ?
S1 N1 C1 C2 2.1(2) . . . . ?
O1 C1 C2 C3 -3.2(4) . . . . ?
N1 C1 C2 C3 176.0(2) . . . . ?
O1 C1 C2 C7 178.6(2) . . . . ?
N1 C1 C2 C7 -2.1(3) . . . . ?
C7 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 -177.6(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 178.3(2) . . . . ?
C3 C2 C7 S1 -177.17(19) . . . . ?
C1 C2 C7 S1 1.2(2) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
C5 C6 C7 S1 176.4(2) . . . . ?
O3 S1 C7 C2 -117.33(17) . . . . ?
O2 S1 C7 C2 115.38(17) . . . . ?
N1 S1 C7 C2 -0.03(17) . . . . ?
O3 S1 C7 C6 65.9(3) . . . . ?
O2 S1 C7 C6 -61.4(3) . . . . ?
N1 S1 C7 C6 -176.8(2) . . . . ?
C13 N2 C8 C9 -63.7(2) . . . . ?
C11 N2 C8 C9 59.7(2) . . . . ?
Cl1 N2 C8 C9 178.00(16) . . . . ?
N2 C8 C9 C10 3.5(3) . . . . ?
C8 C9 C10 C12 -61.4(3) . . . . ?
C8 C9 C10 C14 57.1(3) . . . . ?
C8 N2 C11 C12 -65.2(3) . . . . ?
C13 N2 C11 C12 57.0(3) . . . . ?
Cl1 N2 C11 C12 175.9(2) . . . . ?
C9 C10 C12 C11 55.6(3) . . . . ?
C14 C10 C12 C11 -62.7(3) . . . . ?
N2 C11 C12 C10 5.3(3) . . . . ?
C8 N2 C13 C14 60.7(3) . . . . ?
C11 N2 C13 C14 -61.6(3) . . . . ?
Cl1 N2 C13 C14 179.60(18) . . . . ?
N2 C13 C14 C10 2.2(3) . . . . ?
C9 C10 C14 C13 -60.2(3) . . . . ?
C12 C10 C14 C13 58.4(3) . . . . ?
C20 N3 C15 C16 60.3(2) . . . . ?
C18 N3 C15 C16 -62.2(2) . . . . ?
Cl2 N3 C15 C16 179.44(16) . . . . ?
N3 C15 C16 C17 2.3(3) . . . . ?
C15 C16 C17 C19 58.2(3) . . . . ?
C15 C16 C17 C21 -60.5(3) . . . . ?
C20 N3 C18 C19 -63.6(3) . . . . ?
C15 N3 C18 C19 58.8(3) . . . . ?
Cl2 N3 C18 C19 177.8(2) . . . . ?
C16 C17 C19 C18 -61.7(4) . . . . ?
C21 C17 C19 C18 56.4(4) . . . . ?
N3 C18 C19 C17 3.6(4) . . . . ?
C15 N3 C20 C21 -62.6(2) . . . . ?
C18 N3 C20 C21 59.8(2) . . . . ?
Cl2 N3 C20 C21 177.96(18) . . . . ?
C19 C17 C21 C20 -60.0(3) . . . . ?
C16 C17 C21 C20 58.0(3) . . . . ?
N3 C20 C21 C17 2.1(3) . . . . ?
