#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:51:14 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132642.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_7132642
loop_
_publ_author_name
'Musozoda, Muhammadiqboli'
'Muller, 2nd, Joseph E'
'Anderson, Grace I.'
'Boucher, Mairead'
'Zeller, Matthias'
'Raymond, Casey C.'
'Hillesheim, Patrick C.'
'Mirjafari, Arsalan'
_publ_section_title
;
 Alkyl-templated cocrystallization of long-chain 1-bromoalkanes by
 lipid-like ionic liquids.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1723
_journal_page_last               1726
_journal_paper_doi               10.1039/d3cc04834a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Br, C21 H40 N S2'
_chemical_formula_sum            'C21 H40 Br N S2'
_chemical_formula_weight         450.57
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.503(3)
_cell_angle_beta                 101.075(3)
_cell_angle_gamma                100.606(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6976(6)
_cell_length_b                   9.0477(6)
_cell_length_c                   15.3351(11)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.2705
_cell_measurement_theta_min      2.9718
_cell_volume                     1150.16(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1183 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.737
_diffrn_reflns_theta_min         2.972
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4907
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.486
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0430
_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)+(0.0428P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4190
_reflns_number_total             4917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04834a2.cif
_cod_data_source_block           thias_c18_br_andersong_22321_0m
_cod_depositor_comments
'Adding full bibliography for 7132640--7132643.cif.'
_cod_database_code               7132642
_shelx_shelxl_version_number     2019/3
_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_max   0.789
_shelx_estimated_absorpt_t_min   0.288
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br -0.74316(4) 0.73719(3) 0.05721(2) 0.03539(12) Uani 1 1 d . . . . .
S1 S -0.57776(9) 0.17876(8) 0.09424(5) 0.03289(17) Uani 1 1 d . . . . .
S2 S -0.41783(8) 0.51858(8) 0.13358(5) 0.03199(17) Uani 1 1 d . . . . .
N3 N -0.7250(3) 0.3888(3) 0.06650(16) 0.0295(5) Uani 1 1 d . . . . .
H3 H -0.746353 0.479625 0.063299 0.035 Uiso 1 1 calc R U . . .
C2 C -0.5789(3) 0.3676(3) 0.09669(18) 0.0282(6) Uani 1 1 d . . . . .
C4 C -0.8409(3) 0.2568(4) 0.0405(2) 0.0326(6) Uani 1 1 d . . . . .
H4 H -0.950884 0.254345 0.017168 0.039 Uiso 1 1 calc R U . . .
C5 C -0.7816(4) 0.1326(4) 0.0517(2) 0.0361(7) Uani 1 1 d . . . . .
H5 H -0.843909 0.031687 0.038056 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2578(3) 0.4244(3) 0.17646(19) 0.0295(6) Uani 1 1 d . . . . .
H6A H -0.283975 0.370122 0.226001 0.035 Uiso 1 1 calc R U . . .
H6B H -0.242619 0.349694 0.128140 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1068(3) 0.5476(3) 0.2104(2) 0.0326(6) Uani 1 1 d . . . . .
H7A H -0.082214 0.599675 0.159715 0.039 Uiso 1 1 calc R U . . .
H7B H -0.126542 0.624072 0.256107 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0373(3) 0.4863(3) 0.25129(19) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.011135 0.430315 0.300206 0.035 Uiso 1 1 calc R U . . .
H8B H 0.060243 0.413413 0.204794 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1858(3) 0.6109(3) 0.2887(2) 0.0288(6) Uani 1 1 d . . . . .
H9A H 0.162765 0.682610 0.335840 0.035 Uiso 1 1 calc R U . . .
H9B H 0.209819 0.668236 0.239947 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3332(3) 0.5531(3) 0.32858(19) 0.0285(6) Uani 1 1 d . . . . .
H10A H 0.355551 0.480369 0.281780 0.034 Uiso 1 1 calc R U . . .
H10B H 0.309998 0.497277 0.378061 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4820(3) 0.6789(3) 0.3647(2) 0.0287(6) Uani 1 1 d . . . . .
H11A H 0.459692 0.751384 0.411622 0.034 Uiso 1 1 calc R U . . .
H11B H 0.504788 0.735030 0.315229 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6305(3) 0.6214(3) 0.40438(19) 0.0269(5) Uani 1 1 d . . . . .
H12A H 0.607395 0.564622 0.453528 0.032 Uiso 1 1 calc R U . . .
H12B H 0.653132 0.549354 0.357296 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7789(3) 0.7465(3) 0.44097(19) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.756183 0.818989 0.487790 0.035 Uiso 1 1 calc R U . . .
H13B H 0.802679 0.802795 0.391748 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9270(3) 0.6882(3) 0.48130(19) 0.0272(6) Uani 1 1 d . . . . .
H14A H 0.903160 0.631939 0.530534 0.033 Uiso 1 1 calc R U . . .
H14B H 0.949521 0.615540 0.434483 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0763(3) 0.8131(3) 0.51802(19) 0.0283(6) Uani 1 1 d . . . . .
H15A H 1.100644 0.869105 0.468769 0.034 Uiso 1 1 calc R U . . .
H15B H 1.053865 0.886016 0.564730 0.034 Uiso 1 1 calc R U . . .
C16 C 1.2228(3) 0.7542(3) 0.55832(19) 0.0267(5) Uani 1 1 d . . . . .
H16A H 1.245674 0.681969 0.511411 0.032 Uiso 1 1 calc R U . . .
H16B H 1.197946 0.697302 0.607129 0.032 Uiso 1 1 calc R U . . .
C17 C 1.3722(3) 0.8788(3) 0.5960(2) 0.0288(6) Uani 1 1 d . . . . .
H17A H 1.396578 0.936079 0.547228 0.035 Uiso 1 1 calc R U . . .
H17B H 1.349513 0.950575 0.643130 0.035 Uiso 1 1 calc R U . . .
C18 C 1.5191(3) 0.8199(3) 0.6357(2) 0.0289(6) Uani 1 1 d . . . . .
H18A H 1.543676 0.750497 0.588050 0.035 Uiso 1 1 calc R U . . .
H18B H 1.493582 0.759941 0.683170 0.035 Uiso 1 1 calc R U . . .
C19 C 1.6673(3) 0.9444(3) 0.6758(2) 0.0288(6) Uani 1 1 d . . . . .
H19A H 1.644535 1.010974 0.725501 0.035 Uiso 1 1 calc R U . . .
H19B H 1.689947 1.007405 0.629204 0.035 Uiso 1 1 calc R U . . .
C20 C 1.8161(3) 0.8842(3) 0.7117(2) 0.0295(6) Uani 1 1 d . . . . .
H20A H 1.793766 0.821843 0.758663 0.035 Uiso 1 1 calc R U . . .
H20B H 1.838452 0.817051 0.662146 0.035 Uiso 1 1 calc R U . . .
C21 C 1.9644(3) 1.0091(3) 0.7512(2) 0.0308(6) Uani 1 1 d . . . . .
H21A H 1.941521 1.076914 0.800216 0.037 Uiso 1 1 calc R U . . .
H21B H 1.987363 1.070684 0.703985 0.037 Uiso 1 1 calc R U . . .
C22 C 2.1136(3) 0.9495(3) 0.7882(2) 0.0328(6) Uani 1 1 d . . . . .
H22A H 2.094822 0.896376 0.839445 0.039 Uiso 1 1 calc R U . . .
H22B H 2.131044 0.874275 0.740936 0.039 Uiso 1 1 calc R U . . .
C23 C 2.2629(4) 1.0742(4) 0.8192(2) 0.0369(7) Uani 1 1 d . . . . .
H23A H 2.284780 1.124551 0.768255 0.055 Uiso 1 1 calc R U . . .
H23B H 2.354029 1.029991 0.843171 0.055 Uiso 1 1 calc R U . . .
H23C H 2.246782 1.148788 0.866306 0.055 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'
S S 0.3331 0.5567 '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'
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
C2 S1 C5 90.47(15) . . ?
C2 S2 C6 102.02(13) . . ?
C2 N3 H3 122.8 . . ?
C2 N3 C4 114.4(3) . . ?
C4 N3 H3 122.8 . . ?
S1 C2 S2 127.27(18) . . ?
N3 C2 S1 111.3(2) . . ?
N3 C2 S2 121.4(2) . . ?
N3 C4 H4 123.7 . . ?
C5 C4 N3 112.5(3) . . ?
C5 C4 H4 123.7 . . ?
S1 C5 H5 124.3 . . ?
C4 C5 S1 111.4(2) . . ?
C4 C5 H5 124.3 . . ?
S2 C6 H6A 110.3 . . ?
S2 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 S2 106.9(2) . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.0(2) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.7(2) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.0(2) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.6(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.8(2) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.9(2) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.7(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.9(2) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.5(2) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.8(2) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.9(2) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C17 C18 C19 114.0(2) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.7(2) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.6(2) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C20 C21 C22 113.8(2) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.9(3) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
S1 C2 1.707(3) . ?
S1 C5 1.722(3) . ?
S2 C2 1.722(3) . ?
S2 C6 1.819(3) . ?
N3 H3 0.8800 . ?
N3 C2 1.323(4) . ?
N3 C4 1.377(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.334(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.517(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
N3 H3 Br1 0.88 2.34 3.203(3) 167.5 . yes
C4 H4 Br1 0.95 2.70 3.653(3) 175.7 2_365 yes
C5 H5 Br1 0.95 2.98 3.663(3) 129.8 1_545 yes
C6 H6B Br1 0.99 2.83 3.716(3) 148.6 2_465 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
S2 C6 C7 C8 178.1(2) . . . . ?
N3 C4 C5 S1 -0.7(3) . . . . ?
C2 S1 C5 C4 0.6(3) . . . . ?
C2 S2 C6 C7 179.3(2) . . . . ?
C2 N3 C4 C5 0.4(4) . . . . ?
C4 N3 C2 S1 0.0(3) . . . . ?
C4 N3 C2 S2 -179.3(2) . . . . ?
C5 S1 C2 S2 178.9(2) . . . . ?
C5 S1 C2 N3 -0.3(2) . . . . ?
C6 S2 C2 S1 -4.7(2) . . . . ?
C6 S2 C2 N3 174.5(2) . . . . ?
C6 C7 C8 C9 -177.5(2) . . . . ?
C7 C8 C9 C10 -178.8(2) . . . . ?
C8 C9 C10 C11 179.2(2) . . . . ?
C9 C10 C11 C12 -179.7(2) . . . . ?
C10 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C13 C14 C15 C16 179.8(2) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
C15 C16 C17 C18 -179.6(2) . . . . ?
C16 C17 C18 C19 -178.3(2) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C18 C19 C20 C21 179.6(2) . . . . ?
C19 C20 C21 C22 179.3(2) . . . . ?
C20 C21 C22 C23 174.7(3) . . . . ?
