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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117529.cif $
#------------------------------------------------------------------------------
#
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# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_7117529
loop_
_publ_author_name
'Zhong-Hua Gao'
'Xiang-Yu Chen'
'Han-Ming Zhang'
'Song Ye'
_publ_section_title
;
 N-Heterocyclic carbene-catalyzed [3+3] cyclocondensation of bromoenals
 with aldimines: highly enantioselective synthesis of dihydropyridinones
;
_journal_name_full               Chem.Commun.
_journal_page_first              12040
_journal_paper_doi               10.1039/C5cc04593B
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H24 Br N O4 S'
_chemical_formula_sum            'C26 H24 Br N O4 S'
_chemical_formula_weight         526.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.673(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.678(4)
_cell_length_b                   9.8560(19)
_cell_length_c                   20.882(4)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4694
_cell_measurement_theta_min      1.1854
_cell_volume                     3535.3(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0244
_diffrn_orient_matrix_UB_12      -0.0526
_diffrn_orient_matrix_UB_13      -0.0048
_diffrn_orient_matrix_UB_21      -0.0741
_diffrn_orient_matrix_UB_22      0.0396
_diffrn_orient_matrix_UB_23      -0.0569
_diffrn_orient_matrix_UB_31      0.0209
_diffrn_orient_matrix_UB_32      -0.0189
_diffrn_orient_matrix_UB_33      -0.0404
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39944
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.004
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 4362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         15971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0616
_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)+(0.0186P)²+1.8567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                13086
_reflns_number_total             15971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04593b2.cif
_cod_data_source_block           sa3517
_cod_original_cell_volume        3535.4(12)
_cod_database_code               7117529
_shelxl_version_number           2013-4
_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.
;
_diffrn_number_total             8561
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1B(H1B), C1A(H1A), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C5B(H5BA,H5BB), C13B(H13A,H13B), C5A(H5AA,H5AB), C13A(H13C,H13D), C5(H5A,H5B),
  C13(H13E,H13F)
2.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C8B(H8B), C9B(H9B), C11B(H11B), C15B(H15B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B),
 C3A(H3A), C8A(H8A), C9A(H9A), C11A(H11A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A), C3(H3),
  C8(H8), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C12B(H12A,H12B,H12C), C26B(H26A,H26B,H26C), C12A(H12D,H12E,H12F), C26A(H26D,
 H26E,H26F), C12(H12G,H12H,H12I), C26(H26G,H26H,H26I)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
Br1B Br 0.40067(4) 0.46174(8) 0.17334(3) 0.04157(19) Uani 1 1 d . . . . .
S1B S 0.08531(9) 0.52196(18) -0.14724(7) 0.0306(4) Uani 1 1 d . . . . .
O1B O 0.1295(3) 0.2624(4) -0.0870(2) 0.0328(11) Uani 1 1 d . . . . .
O2B O 0.0916(3) 0.6658(5) -0.1563(2) 0.0401(12) Uani 1 1 d . . . . .
O3B O 0.0742(2) 0.4329(5) -0.2025(2) 0.0411(12) Uani 1 1 d . . . . .
O4B O 0.0506(3) 0.4723(7) 0.1017(2) 0.0532(14) Uani 1 1 d . . . . .
N1B N 0.1704(3) 0.4789(6) -0.0940(2) 0.0257(11) Uani 1 1 d . . . . .
C1B C 0.2881(3) 0.4355(6) 0.0247(3) 0.0271(14) Uani 1 1 d . . . . .
H1B H 0.3435 0.4176 0.0432 0.033 Uiso 1 1 calc R . . . .
C2B C 0.2820(3) 0.5685(7) -0.0140(3) 0.0273(14) Uani 1 1 d . . . . .
C3B C 0.2259(3) 0.5835(7) -0.0681(3) 0.0256(13) Uani 1 1 d . . . . .
H3B H 0.2221 0.6657 -0.0904 0.031 Uiso 1 1 calc R . . . .
C4B C 0.1799(4) 0.3465(7) -0.0698(3) 0.0289(14) Uani 1 1 d . . . . .
C5B C 0.2567(3) 0.3213(7) -0.0219(3) 0.0295(14) Uani 1 1 d . . . . .
H5BA H 0.2950 0.3001 -0.0469 0.035 Uiso 1 1 calc R . . . .
H5BB H 0.2514 0.2418 0.0040 0.035 Uiso 1 1 calc R . . . .
C6B C 0.2493(3) 0.4512(7) 0.0823(3) 0.0259(13) Uani 1 1 d . . . . .
C7B C 0.2896(3) 0.4658(7) 0.1473(3) 0.0308(14) Uani 1 1 d . . . . .
C8B C 0.2517(4) 0.4837(7) 0.1980(3) 0.0346(16) Uani 1 1 d . . . . .
H8B H 0.2808 0.4938 0.2411 0.042 Uiso 1 1 calc R . . . .
C9B C 0.1714(4) 0.4867(7) 0.1853(3) 0.0339(16) Uani 1 1 d . . . . .
H9B H 0.1461 0.4983 0.2192 0.041 Uiso 1 1 calc R . . . .
C10B C 0.1298(4) 0.4721(7) 0.1210(3) 0.0340(15) Uani 1 1 d . . . . .
C11B C 0.1688(4) 0.4558(8) 0.0709(3) 0.0332(15) Uani 1 1 d . . . . .
H11B H 0.1395 0.4477 0.0278 0.040 Uiso 1 1 calc R . . . .
C12B C 0.0087(4) 0.4813(9) 0.1517(4) 0.053(2) Uani 1 1 d . . . . .
H12A H -0.0461 0.4856 0.1317 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.0243 0.5616 0.1775 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.0194 0.4029 0.1796 0.080 Uiso 1 1 calc GR . . . .
C13B C 0.3408(3) 0.6786(7) 0.0098(3) 0.0317(15) Uani 1 1 d . . . . .
H13A H 0.3504 0.6837 0.0575 0.038 Uiso 1 1 calc R . . . .
H13B H 0.3185 0.7646 -0.0078 0.038 Uiso 1 1 calc R . . . .
C14B C 0.4182(4) 0.6600(7) -0.0087(3) 0.0300(14) Uani 1 1 d . . . . .
C15B C 0.4802(4) 0.5896(9) 0.0298(4) 0.048(2) Uani 1 1 d . . . . .
H15B H 0.4749 0.5503 0.0690 0.057 Uiso 1 1 calc R . . . .
C16B C 0.5501(4) 0.5766(10) 0.0112(4) 0.058(2) Uani 1 1 d . . . . .
H16B H 0.5912 0.5291 0.0378 0.070 Uiso 1 1 calc R . . . .
C17B C 0.5586(4) 0.6337(8) -0.0464(4) 0.049(2) Uani 1 1 d . . . . .
H17B H 0.6059 0.6271 -0.0584 0.059 Uiso 1 1 calc R . . . .
C18B C 0.4973(4) 0.7006(9) -0.0867(4) 0.055(2) Uani 1 1 d . . . . .
H18B H 0.5023 0.7364 -0.1267 0.066 Uiso 1 1 calc R . . . .
C19B C 0.4272(4) 0.7148(8) -0.0671(4) 0.0428(18) Uani 1 1 d . . . . .
H19B H 0.3861 0.7619 -0.0940 0.051 Uiso 1 1 calc R . . . .
C20B C 0.0122(4) 0.4932(6) -0.1042(3) 0.0289(14) Uani 1 1 d . . . . .
C21B C -0.0044(4) 0.5959(7) -0.0634(3) 0.0344(16) Uani 1 1 d . . . . .
H21B H 0.0237 0.6766 -0.0577 0.041 Uiso 1 1 calc R . . . .
C22B C -0.0640(4) 0.5736(8) -0.0318(3) 0.0392(17) Uani 1 1 d . . . . .
H22B H -0.0756 0.6408 -0.0043 0.047 Uiso 1 1 calc R . . . .
C23B C -0.1065(4) 0.4550(8) -0.0397(3) 0.0367(15) Uani 1 1 d . . . . .
C24B C -0.0887(4) 0.3556(7) -0.0809(4) 0.0387(17) Uani 1 1 d . . . . .
H24B H -0.1169 0.2751 -0.0864 0.046 Uiso 1 1 calc R . . . .
C25B C -0.0301(4) 0.3730(7) -0.1138(3) 0.0348(16) Uani 1 1 d . . . . .
H25B H -0.0193 0.3059 -0.1416 0.042 Uiso 1 1 calc R . . . .
C26B C -0.1713(4) 0.4347(9) -0.0046(4) 0.057(2) Uani 1 1 d . . . . .
H26A H -0.1685 0.5042 0.0280 0.085 Uiso 1 1 calc GR . . . .
H26B H -0.1658 0.3474 0.0163 0.085 Uiso 1 1 calc GR . . . .
H26C H -0.2206 0.4396 -0.0360 0.085 Uiso 1 1 calc GR . . . .
Br1A Br 1.02570(5) 0.21931(12) 0.45123(5) 0.0728(3) Uani 1 1 d . . . . .
S1A S 0.74101(9) 0.52858(18) 0.17751(8) 0.0308(4) Uani 1 1 d . . . . .
O1A O 0.7906(2) 0.2692(4) 0.2379(2) 0.0357(11) Uani 1 1 d . . . . .
O2A O 0.7479(2) 0.6688(5) 0.1614(2) 0.0371(12) Uani 1 1 d . . . . .
O3A O 0.7214(2) 0.4309(5) 0.1259(2) 0.0413(12) Uani 1 1 d . . . . .
O4A O 0.7425(3) 0.5594(5) 0.4498(2) 0.0453(13) Uani 1 1 d . . . . .
N1A N 0.8297(3) 0.4859(5) 0.2247(2) 0.0261(11) Uani 1 1 d . . . . .
C1A C 0.9489(3) 0.4378(7) 0.3410(3) 0.0284(14) Uani 1 1 d . . . . .
H1A H 1.0050 0.4258 0.3587 0.034 Uiso 1 1 calc R . . . .
C2A C 0.9371(3) 0.5750(6) 0.3080(3) 0.0231(13) Uani 1 1 d . . . . .
C3A C 0.8824(3) 0.5921(7) 0.2536(3) 0.0250(13) Uani 1 1 d . . . . .
H3A H 0.8777 0.6764 0.2330 0.030 Uiso 1 1 calc R . . . .
C4A C 0.8411(4) 0.3524(6) 0.2490(3) 0.0268(14) Uani 1 1 d . . . . .
C5A C 0.9223(3) 0.3283(7) 0.2891(3) 0.0286(14) Uani 1 1 d . . . . .
H5AA H 0.9576 0.3257 0.2600 0.034 Uiso 1 1 calc R . . . .
H5AB H 0.9244 0.2408 0.3106 0.034 Uiso 1 1 calc R . . . .
C6A C 0.9097(4) 0.4245(6) 0.3985(3) 0.0281(14) Uani 1 1 d . . . . .
C7A C 0.9348(4) 0.3288(9) 0.4480(3) 0.0453(19) Uani 1 1 d . . . . .
C8A C 0.8973(4) 0.3084(10) 0.4979(4) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.9157 0.2430 0.5299 0.073 Uiso 1 1 calc R . . . .
C9A C 0.8328(4) 0.3838(9) 0.5009(3) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.8080 0.3709 0.5350 0.062 Uiso 1 1 calc R . . . .
C10A C 0.8053(4) 0.4791(7) 0.4524(3) 0.0328(15) Uani 1 1 d . . . . .
C11A C 0.8444(4) 0.4971(7) 0.4018(3) 0.0318(15) Uani 1 1 d . . . . .
H11A H 0.8253 0.5607 0.3691 0.038 Uiso 1 1 calc R . . . .
C12A C 0.6972(5) 0.5364(8) 0.4971(4) 0.051(2) Uani 1 1 d . . . . .
H12D H 0.6526 0.5953 0.4879 0.077 Uiso 1 1 calc GR . . . .
H12E H 0.7282 0.5547 0.5405 0.077 Uiso 1 1 calc GR . . . .
H12F H 0.6801 0.4436 0.4946 0.077 Uiso 1 1 calc GR . . . .
C13A C 0.9874(3) 0.6920(7) 0.3391(3) 0.0290(14) Uani 1 1 d . . . . .
H13C H 0.9850 0.6974 0.3849 0.035 Uiso 1 1 calc R . . . .
H13D H 0.9646 0.7748 0.3178 0.035 Uiso 1 1 calc R . . . .
C14A C 1.0726(3) 0.6893(6) 0.3367(3) 0.0233(13) Uani 1 1 d . . . . .
C15A C 1.1263(4) 0.5971(7) 0.3732(3) 0.0338(15) Uani 1 1 d . . . . .
H15A H 1.1097 0.5328 0.3995 0.041 Uiso 1 1 calc R . . . .
C16A C 1.2035(4) 0.6009(7) 0.3706(3) 0.0390(17) Uani 1 1 d . . . . .
H16A H 1.2383 0.5379 0.3944 0.047 Uiso 1 1 calc R . . . .
C17A C 1.2298(4) 0.6970(8) 0.3330(4) 0.0391(17) Uani 1 1 d . . . . .
H17A H 1.2820 0.6997 0.3315 0.047 Uiso 1 1 calc R . . . .
C18A C 1.1779(4) 0.7883(8) 0.2979(4) 0.046(2) Uani 1 1 d . . . . .
H18A H 1.1952 0.8542 0.2728 0.056 Uiso 1 1 calc R . . . .
C19A C 1.1001(4) 0.7840(7) 0.2992(3) 0.0358(16) Uani 1 1 d . . . . .
H19A H 1.0657 0.8460 0.2743 0.043 Uiso 1 1 calc R . . . .
C20A C 0.6776(3) 0.5170(7) 0.2305(3) 0.0275(14) Uani 1 1 d . . . . .
C21A C 0.6685(4) 0.6293(7) 0.2677(3) 0.0343(16) Uani 1 1 d . . . . .
H21A H 0.6955 0.7089 0.2645 0.041 Uiso 1 1 calc R . . . .
C22A C 0.6188(4) 0.6220(7) 0.3095(3) 0.0369(17) Uani 1 1 d . . . . .
H22A H 0.6127 0.6973 0.3346 0.044 Uiso 1 1 calc R . . . .
C23A C 0.5780(4) 0.5041(7) 0.3147(3) 0.0337(15) Uani 1 1 d . . . . .
C24A C 0.5873(4) 0.3927(7) 0.2770(3) 0.0320(15) Uani 1 1 d . . . . .
H24A H 0.5599 0.3133 0.2801 0.038 Uiso 1 1 calc R . . . .
C25A C 0.6373(4) 0.3980(7) 0.2344(3) 0.0331(15) Uani 1 1 d . . . . .
H25A H 0.6435 0.3230 0.2092 0.040 Uiso 1 1 calc R . . . .
C26A C 0.5228(4) 0.4956(8) 0.3597(3) 0.0429(18) Uani 1 1 d . . . . .
H26D H 0.5323 0.5701 0.3902 0.064 Uiso 1 1 calc GR . . . .
H26E H 0.5310 0.4116 0.3836 0.064 Uiso 1 1 calc GR . . . .
H26F H 0.4702 0.4997 0.3339 0.064 Uiso 1 1 calc GR . . . .
Br1 Br 0.68251(4) 0.32078(9) 0.81452(4) 0.0531(2) Uani 1 1 d . . . . .
S1 S 0.40133(9) 0.57354(19) 0.50412(8) 0.0327(4) Uani 1 1 d . . . . .
O1 O 0.4468(2) 0.3066(5) 0.5576(2) 0.0361(11) Uani 1 1 d . . . . .
O2 O 0.4077(2) 0.7175(5) 0.4979(2) 0.0397(12) Uani 1 1 d . . . . .
O3 O 0.3922(2) 0.4879(6) 0.4477(2) 0.0455(14) Uani 1 1 d . . . . .
O4 O 0.3504(3) 0.5153(6) 0.7557(2) 0.0533(15) Uani 1 1 d . . . . .
N1 N 0.4850(3) 0.5283(5) 0.5584(2) 0.0257(11) Uani 1 1 d . . . . .
C1 C 0.5909(3) 0.4725(6) 0.6825(3) 0.0250(13) Uani 1 1 d . . . . .
H1 H 0.6462 0.4611 0.7037 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5821(4) 0.6117(6) 0.6519(3) 0.0267(14) Uani 1 1 d . . . . .
C3 C 0.5344(4) 0.6317(7) 0.5934(3) 0.0293(14) Uani 1 1 d . . . . .
H3 H 0.5331 0.7172 0.5743 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4950(4) 0.3915(7) 0.5787(3) 0.0294(15) Uani 1 1 d . . . . .
C5 C 0.5708(4) 0.3654(6) 0.6277(3) 0.0287(14) Uani 1 1 d . . . . .
H5A H 0.6123 0.3626 0.6045 0.034 Uiso 1 1 calc R . . . .
H5B H 0.5684 0.2771 0.6476 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5464(3) 0.4516(6) 0.7357(3) 0.0248(13) Uani 1 1 d . . . . .
C7 C 0.5770(4) 0.3828(7) 0.7938(3) 0.0350(16) Uani 1 1 d . . . . .
C8 C 0.5345(4) 0.3564(8) 0.8399(3) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.5574 0.3108 0.8786 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4580(4) 0.3977(8) 0.8286(3) 0.0448(19) Uani 1 1 d . . . . .
H9 H 0.4288 0.3783 0.8590 0.054 Uiso 1 1 calc R . . . .
C10 C 0.4252(4) 0.4681(8) 0.7715(3) 0.0356(15) Uani 1 1 d . . . . .
C11 C 0.4690(4) 0.4937(7) 0.7257(3) 0.0329(16) Uani 1 1 d . . . . .
H11 H 0.4462 0.5403 0.6873 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3050(4) 0.4945(8) 0.8026(4) 0.046(2) Uani 1 1 d . . . . .
H12G H 0.2540 0.5321 0.7862 0.069 Uiso 1 1 calc GR . . . .
H12H H 0.3295 0.5384 0.8433 0.069 Uiso 1 1 calc GR . . . .
H12I H 0.3007 0.3990 0.8102 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.6304(4) 0.7257(7) 0.6888(3) 0.0363(16) Uani 1 1 d . . . . .
H13E H 0.6188 0.8081 0.6630 0.044 Uiso 1 1 calc R . . . .
H13F H 0.6150 0.7403 0.7299 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7167(4) 0.7018(6) 0.7040(3) 0.0316(15) Uani 1 1 d . . . . .
C15 C 0.7559(4) 0.6550(7) 0.7653(4) 0.0439(19) Uani 1 1 d . . . . .
H15 H 0.7282 0.6372 0.7970 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8352(5) 0.6343(8) 0.7802(5) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.8606 0.6035 0.8218 0.082 Uiso 1 1 calc R . . . .
C17 C 0.8757(5) 0.6589(9) 0.7343(6) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.9289 0.6416 0.7439 0.089 Uiso 1 1 calc R . . . .
C18 C 0.8398(6) 0.7088(10) 0.6739(6) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.8687 0.7280 0.6431 0.089 Uiso 1 1 calc R . . . .
C19 C 0.7592(5) 0.7312(8) 0.6585(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.7345 0.7660 0.6174 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3271(3) 0.5410(7) 0.5445(3) 0.0275(14) Uani 1 1 d . . . . .
C21 C 0.3088(4) 0.6400(7) 0.5860(3) 0.0324(15) Uani 1 1 d . . . . .
H21 H 0.3359 0.7217 0.5922 0.039 Uiso 1 1 calc R . . . .
C22 C 0.2500(4) 0.6154(7) 0.6179(4) 0.0400(18) Uani 1 1 d . . . . .
H22 H 0.2374 0.6808 0.6458 0.048 Uiso 1 1 calc R . . . .
C23 C 0.2095(4) 0.4929(7) 0.6085(4) 0.0398(17) Uani 1 1 d . . . . .
C24 C 0.2276(4) 0.3981(7) 0.5667(4) 0.0415(18) Uani 1 1 d . . . . .
H24 H 0.1995 0.3175 0.5594 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2869(4) 0.4197(7) 0.5349(3) 0.0360(16) Uani 1 1 d . . . . .
H25 H 0.2996 0.3535 0.5075 0.043 Uiso 1 1 calc R . . . .
C26 C 0.1464(5) 0.4654(10) 0.6445(5) 0.068(3) Uani 1 1 d . . . . .
H26G H 0.1530 0.5246 0.6820 0.102 Uiso 1 1 calc GR . . . .
H26H H 0.1495 0.3728 0.6591 0.102 Uiso 1 1 calc GR . . . .
H26I H 0.0964 0.4815 0.6154 0.102 Uiso 1 1 calc GR . . . .
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'
O O 0.0106 0.0060 '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
O2B S1B N1B 104.4(3) . .
O2B S1B C20B 108.3(3) . .
O3B S1B O2B 120.0(3) . .
O3B S1B N1B 107.9(3) . .
O3B S1B C20B 109.6(3) . .
N1B S1B C20B 105.6(3) . .
C10B O4B C12B 117.5(5) . .
C3B N1B S1B 119.2(4) . .
C4B N1B S1B 118.8(4) . .
C4B N1B C3B 121.4(5) . .
C5B C1B C2B 109.2(5) . .
C5B C1B C6B 114.8(5) . .
C6B C1B C2B 110.0(5) . .
C3B C2B C1B 119.4(6) . .
C3B C2B C13B 121.5(6) . .
C13B C2B C1B 119.1(5) . .
C2B C3B N1B 123.3(6) . .
O1B C4B N1B 121.2(6) . .
O1B C4B C5B 124.8(6) . .
N1B C4B C5B 114.0(6) . .
C4B C5B C1B 116.3(5) . .
C7B C6B C1B 124.1(5) . .
C7B C6B C11B 115.8(5) . .
C11B C6B C1B 120.1(5) . .
C6B C7B Br1B 122.2(4) . .
C6B C7B C8B 122.1(6) . .
C8B C7B Br1B 115.7(5) . .
C9B C8B C7B 120.9(6) . .
C10B C9B C8B 118.3(6) . .
O4B C10B C9B 124.3(6) . .
O4B C10B C11B 115.7(6) . .
C9B C10B C11B 119.9(6) . .
C6B C11B C10B 123.0(6) . .
C2B C13B C14B 115.0(5) . .
C15B C14B C13B 123.4(6) . .
C19B C14B C13B 118.6(6) . .
C19B C14B C15B 118.0(6) . .
C14B C15B C16B 121.4(7) . .
C17B C16B C15B 119.9(8) . .
C16B C17B C18B 120.0(7) . .
C17B C18B C19B 119.7(7) . .
C14B C19B C18B 120.9(7) . .
C21B C20B S1B 118.6(5) . .
C25B C20B S1B 119.9(5) . .
C25B C20B C21B 121.5(6) . .
C22B C21B C20B 117.9(6) . .
C23B C22B C21B 122.0(7) . .
C22B C23B C24B 118.5(6) . .
C22B C23B C26B 120.5(7) . .
C24B C23B C26B 121.0(7) . .
C25B C24B C23B 121.8(6) . .
C24B C25B C20B 118.3(6) . .
O2A S1A N1A 104.9(3) . .
O2A S1A C20A 108.2(3) . .
O3A S1A O2A 119.6(3) . .
O3A S1A N1A 107.3(3) . .
O3A S1A C20A 110.8(3) . .
N1A S1A C20A 105.0(3) . .
C10A O4A C12A 118.0(6) . .
C3A N1A S1A 118.8(4) . .
C4A N1A S1A 118.4(4) . .
C4A N1A C3A 120.4(5) . .
C2A C1A C5A 108.9(5) . .
C2A C1A C6A 113.3(5) . .
C5A C1A C6A 112.2(5) . .
C3A C2A C1A 120.1(6) . .
C3A C2A C13A 120.8(6) . .
C13A C2A C1A 119.1(5) . .
C2A C3A N1A 122.7(6) . .
O1A C4A N1A 122.3(6) . .
O1A C4A C5A 124.9(6) . .
N1A C4A C5A 112.8(5) . .
C4A C5A C1A 112.3(5) . .
C7A C6A C1A 121.2(6) . .
C11A C6A C1A 122.5(5) . .
C11A C6A C7A 116.2(6) . .
C6A C7A Br1A 121.6(5) . .
C8A C7A Br1A 116.1(6) . .
C8A C7A C6A 122.4(7) . .
C9A C8A C7A 120.5(7) . .
C8A C9A C10A 119.2(7) . .
O4A C10A C9A 124.7(6) . .
O4A C10A C11A 116.2(6) . .
C9A C10A C11A 119.1(7) . .
C6A C11A C10A 122.7(6) . .
C2A C13A C14A 117.5(5) . .
C15A C14A C13A 122.8(6) . .
C19A C14A C13A 119.5(6) . .
C19A C14A C15A 117.7(6) . .
C16A C15A C14A 120.6(7) . .
C15A C16A C17A 120.7(7) . .
C18A C17A C16A 118.9(7) . .
C17A C18A C19A 120.9(7) . .
C14A C19A C18A 121.2(6) . .
C21A C20A S1A 118.6(5) . .
C21A C20A C25A 120.9(6) . .
C25A C20A S1A 120.4(5) . .
C22A C21A C20A 119.4(6) . .
C21A C22A C23A 121.0(6) . .
C22A C23A C26A 121.4(6) . .
C24A C23A C22A 119.1(6) . .
C24A C23A C26A 119.4(6) . .
C23A C24A C25A 120.7(6) . .
C20A C25A C24A 118.8(6) . .
O2 S1 N1 104.2(3) . .
O2 S1 C20 108.0(3) . .
O3 S1 O2 120.5(3) . .
O3 S1 N1 107.9(3) . .
O3 S1 C20 109.8(3) . .
N1 S1 C20 105.4(3) . .
C10 O4 C12 117.1(5) . .
C3 N1 S1 119.1(4) . .
C4 N1 S1 118.7(4) . .
C4 N1 C3 120.6(5) . .
C2 C1 C5 109.1(5) . .
C2 C1 C6 114.5(5) . .
C6 C1 C5 112.6(5) . .
C1 C2 C13 118.2(5) . .
C3 C2 C1 120.4(6) . .
C3 C2 C13 121.4(6) . .
C2 C3 N1 123.1(6) . .
O1 C4 N1 121.8(6) . .
O1 C4 C5 124.8(6) . .
N1 C4 C5 113.4(6) . .
C4 C5 C1 113.7(5) . .
C7 C6 C1 123.0(5) . .
C7 C6 C11 116.3(6) . .
C11 C6 C1 120.5(5) . .
C6 C7 Br1 120.9(5) . .
C8 C7 Br1 116.5(5) . .
C8 C7 C6 122.6(6) . .
C9 C8 C7 119.9(6) . .
C8 C9 C10 119.5(6) . .
O4 C10 C9 124.4(6) . .
O4 C10 C11 115.9(6) . .
C9 C10 C11 119.7(6) . .
C10 C11 C6 121.9(6) . .
C14 C13 C2 114.5(5) . .
C15 C14 C13 120.7(7) . .
C19 C14 C13 121.0(7) . .
C19 C14 C15 118.3(7) . .
C16 C15 C14 121.4(8) . .
C17 C16 C15 119.7(9) . .
C16 C17 C18 120.9(9) . .
C17 C18 C19 119.7(9) . .
C14 C19 C18 119.9(8) . .
C21 C20 S1 118.9(5) . .
C25 C20 S1 120.5(5) . .
C25 C20 C21 120.6(6) . .
C22 C21 C20 119.3(6) . .
C21 C22 C23 120.2(6) . .
C22 C23 C26 120.0(7) . .
C24 C23 C22 119.5(6) . .
C24 C23 C26 120.5(7) . .
C23 C24 C25 121.3(7) . .
C20 C25 C24 119.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1B C7B 1.911(6) .
S1B O2B 1.438(5) .
S1B O3B 1.426(5) .
S1B N1B 1.699(5) .
S1B C20B 1.763(6) .
O1B C4B 1.207(7) .
O4B C10B 1.361(7) .
O4B C12B 1.418(7) .
N1B C3B 1.437(7) .
N1B C4B 1.395(8) .
C1B C2B 1.531(9) .
C1B C5B 1.506(9) .
C1B C6B 1.527(8) .
C2B C3B 1.324(8) .
C2B C13B 1.502(8) .
C4B C5B 1.505(8) .
C6B C7B 1.383(8) .
C6B C11B 1.387(8) .
C7B C8B 1.391(8) .
C8B C9B 1.382(9) .
C9B C10B 1.376(8) .
C10B C11B 1.393(8) .
C13B C14B 1.519(9) .
C14B C15B 1.384(9) .
C14B C19B 1.376(9) .
C15B C16B 1.386(10) .
C16B C17B 1.368(11) .
C17B C18B 1.374(10) .
C18B C19B 1.400(9) .
C20B C21B 1.398(9) .
C20B C25B 1.390(9) .
C21B C22B 1.387(9) .
C22B C23B 1.379(10) .
C23B C24B 1.387(9) .
C23B C26B 1.512(8) .
C24B C25B 1.382(9) .
Br1A C7A 1.924(7) .
S1A O2A 1.435(5) .
S1A O3A 1.425(5) .
S1A N1A 1.696(5) .
S1A C20A 1.756(6) .
O1A C4A 1.195(7) .
O4A C10A 1.353(8) .
O4A C12A 1.429(7) .
N1A C3A 1.436(8) .
N1A C4A 1.407(8) .
C1A C2A 1.509(9) .
C1A C5A 1.524(9) .
C1A C6A 1.529(8) .
C2A C3A 1.319(8) .
C2A C13A 1.506(8) .
C4A C5A 1.499(8) .
C6A C7A 1.391(9) .
C6A C11A 1.373(8) .
C7A C8A 1.376(9) .
C8A C9A 1.374(10) .
C9A C10A 1.382(9) .
C10A C11A 1.404(8) .
C13A C14A 1.520(8) .
C14A C15A 1.403(9) .
C14A C19A 1.377(8) .
C15A C16A 1.380(9) .
C16A C17A 1.380(10) .
C17A C18A 1.367(10) .
C18A C19A 1.383(9) .
C20A C21A 1.383(9) .
C20A C25A 1.385(9) .
C21A C22A 1.378(9) .
C22A C23A 1.386(9) .
C23A C24A 1.383(9) .
C23A C26A 1.507(8) .
C24A C25A 1.395(8) .
Br1 C7 1.913(7) .
S1 O2 1.432(5) .
S1 O3 1.427(5) .
S1 N1 1.696(5) .
S1 C20 1.749(6) .
O1 C4 1.201(8) .
O4 C10 1.367(7) .
O4 C12 1.421(7) .
N1 C3 1.427(8) .
N1 C4 1.412(8) .
C1 C2 1.506(9) .
C1 C5 1.535(8) .
C1 C6 1.519(7) .
C2 C3 1.324(8) .
C2 C13 1.508(9) .
C4 C5 1.503(8) .
C6 C7 1.384(8) .
C6 C11 1.396(8) .
C7 C8 1.379(9) .
C8 C9 1.377(9) .
C9 C10 1.382(9) .
C10 C11 1.390(8) .
C13 C14 1.502(8) .
C14 C15 1.382(9) .
C14 C19 1.375(10) .
C15 C16 1.376(11) .
C16 C17 1.349(14) .
C17 C18 1.362(13) .
C18 C19 1.403(11) .
C20 C21 1.392(9) .
C20 C25 1.381(9) .
C21 C22 1.383(9) .
C22 C23 1.393(10) .
C23 C24 1.368(9) .
C23 C26 1.511(9) .
C24 C25 1.383(9) .
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
Br1B C7B C8B C9B -179.2(5) . . . .
S1B N1B C3B C2B 160.4(5) . . . .
S1B N1B C4B O1B 1.5(8) . . . .
S1B N1B C4B C5B -178.6(4) . . . .
S1B C20B C21B C22B 177.7(5) . . . .
S1B C20B C25B C24B -178.0(5) . . . .
O1B C4B C5B C1B -142.7(6) . . . .
O2B S1B N1B C3B 2.6(5) . . . .
O2B S1B N1B C4B 173.8(4) . . . .
O2B S1B C20B C21B -25.8(6) . . . .
O2B S1B C20B C25B 151.1(5) . . . .
O3B S1B N1B C3B 131.2(4) . . . .
O3B S1B N1B C4B -57.5(5) . . . .
O3B S1B C20B C21B -158.5(5) . . . .
O3B S1B C20B C25B 18.4(6) . . . .
O4B C10B C11B C6B -178.9(7) . . . .
N1B S1B C20B C21B 85.5(5) . . . .
N1B S1B C20B C25B -97.6(6) . . . .
N1B C4B C5B C1B 37.4(7) . . . .
C1B C2B C3B N1B -1.7(9) . . . .
C1B C2B C13B C14B 80.7(7) . . . .
C1B C6B C7B Br1B -2.2(10) . . . .
C1B C6B C7B C8B 178.1(6) . . . .
C1B C6B C11B C10B -179.0(6) . . . .
C2B C1B C5B C4B -47.0(7) . . . .
C2B C1B C6B C7B -104.4(7) . . . .
C2B C1B C6B C11B 73.5(8) . . . .
C2B C13B C14B C15B -89.2(8) . . . .
C2B C13B C14B C19B 90.2(8) . . . .
C3B N1B C4B O1B 172.6(5) . . . .
C3B N1B C4B C5B -7.5(8) . . . .
C3B C2B C13B C14B -98.5(7) . . . .
C4B N1B C3B C2B -10.7(9) . . . .
C5B C1B C2B C3B 29.3(8) . . . .
C5B C1B C2B C13B -149.9(5) . . . .
C5B C1B C6B C7B 132.0(7) . . . .
C5B C1B C6B C11B -50.1(8) . . . .
C6B C1B C2B C3B -97.5(6) . . . .
C6B C1B C2B C13B 83.3(6) . . . .
C6B C1B C5B C4B 77.0(7) . . . .
C6B C7B C8B C9B 0.5(11) . . . .
C7B C6B C11B C10B -0.9(11) . . . .
C7B C8B C9B C10B -0.3(11) . . . .
C8B C9B C10B O4B 179.5(7) . . . .
C8B C9B C10B C11B -0.4(11) . . . .
C9B C10B C11B C6B 1.1(12) . . . .
C11B C6B C7B Br1B 179.8(5) . . . .
C11B C6B C7B C8B 0.1(11) . . . .
C12B O4B C10B C9B -3.3(11) . . . .
C12B O4B C10B C11B 176.7(7) . . . .
C13B C2B C3B N1B 177.5(5) . . . .
C13B C14B C15B C16B -179.3(7) . . . .
C13B C14B C19B C18B -180.0(7) . . . .
C14B C15B C16B C17B -0.2(14) . . . .
C15B C14B C19B C18B -0.5(11) . . . .
C15B C16B C17B C18B -1.8(14) . . . .
C16B C17B C18B C19B 2.6(13) . . . .
C17B C18B C19B C14B -1.4(13) . . . .
C19B C14B C15B C16B 1.3(12) . . . .
C20B S1B N1B C3B -111.6(4) . . . .
C20B S1B N1B C4B 59.7(5) . . . .
C20B C21B C22B C23B -0.2(10) . . . .
C21B C20B C25B C24B -1.2(10) . . . .
C21B C22B C23B C24B -0.1(11) . . . .
C21B C22B C23B C26B -179.7(7) . . . .
C22B C23B C24B C25B -0.2(11) . . . .
C23B C24B C25B C20B 0.8(11) . . . .
C25B C20B C21B C22B 0.9(10) . . . .
C26B C23B C24B C25B 179.4(7) . . . .
Br1A C7A C8A C9A 178.5(7) . . . .
S1A N1A C3A C2A 153.9(5) . . . .
S1A N1A C4A O1A -0.6(8) . . . .
S1A N1A C4A C5A 179.2(4) . . . .
S1A C20A C21A C22A 180.0(5) . . . .
S1A C20A C25A C24A -179.9(5) . . . .
O1A C4A C5A C1A -131.1(6) . . . .
O2A S1A N1A C3A 16.8(5) . . . .
O2A S1A N1A C4A 179.5(4) . . . .
O2A S1A C20A C21A -24.1(6) . . . .
O2A S1A C20A C25A 155.5(5) . . . .
O3A S1A N1A C3A 144.9(4) . . . .
O3A S1A N1A C4A -52.4(5) . . . .
O3A S1A C20A C21A -156.9(5) . . . .
O3A S1A C20A C25A 22.7(6) . . . .
O4A C10A C11A C6A 178.9(6) . . . .
N1A S1A C20A C21A 87.5(5) . . . .
N1A S1A C20A C25A -92.9(6) . . . .
N1A C4A C5A C1A 49.1(7) . . . .
C1A C2A C3A N1A 2.8(9) . . . .
C1A C2A C13A C14A 70.8(7) . . . .
C1A C6A C7A Br1A 5.6(9) . . . .
C1A C6A C7A C8A -175.5(7) . . . .
C1A C6A C11A C10A 175.9(6) . . . .
C2A C1A C5A C4A -52.7(7) . . . .
C2A C1A C6A C7A -157.5(6) . . . .
C2A C1A C6A C11A 28.0(8) . . . .
C2A C13A C14A C15A -69.8(8) . . . .
C2A C13A C14A C19A 112.7(7) . . . .
C3A N1A C4A O1A 161.9(6) . . . .
C3A N1A C4A C5A -18.4(7) . . . .
C3A C2A C13A C14A -110.7(7) . . . .
C4A N1A C3A C2A -8.5(9) . . . .
C5A C1A C2A C3A 27.4(7) . . . .
C5A C1A C2A C13A -154.0(5) . . . .
C5A C1A C6A C7A 78.6(8) . . . .
C5A C1A C6A C11A -95.8(7) . . . .
C6A C1A C2A C3A -98.2(7) . . . .
C6A C1A C2A C13A 80.4(7) . . . .
C6A C1A C5A C4A 73.6(7) . . . .
C6A C7A C8A C9A -0.4(14) . . . .
C7A C6A C11A C10A 1.2(9) . . . .
C7A C8A C9A C10A 1.0(13) . . . .
C8A C9A C10A O4A 180.0(7) . . . .
C8A C9A C10A C11A -0.5(11) . . . .
C9A C10A C11A C6A -0.6(10) . . . .
C11A C6A C7A Br1A -179.5(5) . . . .
C11A C6A C7A C8A -0.7(11) . . . .
C12A O4A C10A C9A -5.8(10) . . . .
C12A O4A C10A C11A 174.7(6) . . . .
C13A C2A C3A N1A -175.7(5) . . . .
C13A C14A C15A C16A -178.4(6) . . . .
C13A C14A C19A C18A 177.3(6) . . . .
C14A C15A C16A C17A 1.2(11) . . . .
C15A C14A C19A C18A -0.3(10) . . . .
C15A C16A C17A C18A -0.4(11) . . . .
C16A C17A C18A C19A -0.8(11) . . . .
C17A C18A C19A C14A 1.2(11) . . . .
C19A C14A C15A C16A -0.9(10) . . . .
C20A S1A N1A C3A -97.2(5) . . . .
C20A S1A N1A C4A 65.5(5) . . . .
C20A C21A C22A C23A -0.1(10) . . . .
C21A C20A C25A C24A -0.3(10) . . . .
C21A C22A C23A C24A -0.2(11) . . . .
C21A C22A C23A C26A -179.2(6) . . . .
C22A C23A C24A C25A 0.3(10) . . . .
C23A C24A C25A C20A 0.0(10) . . . .
C25A C20A C21A C22A 0.4(10) . . . .
C26A C23A C24A C25A 179.3(6) . . . .
Br1 C7 C8 C9 -179.9(6) . . . .
S1 N1 C3 C2 153.3(5) . . . .
S1 N1 C4 O1 1.4(8) . . . .
S1 N1 C4 C5 -179.0(4) . . . .
S1 C20 C21 C22 179.8(5) . . . .
S1 C20 C25 C24 -178.9(5) . . . .
O1 C4 C5 C1 -136.0(6) . . . .
O2 S1 N1 C3 10.4(5) . . . .
O2 S1 N1 C4 176.2(4) . . . .
O2 S1 C20 C21 -25.5(6) . . . .
O2 S1 C20 C25 154.1(5) . . . .
O3 S1 N1 C3 139.5(5) . . . .
O3 S1 N1 C4 -54.7(5) . . . .
O3 S1 C20 C21 -158.6(5) . . . .
O3 S1 C20 C25 21.0(6) . . . .
O4 C10 C11 C6 179.8(6) . . . .
N1 S1 C20 C21 85.5(5) . . . .
N1 S1 C20 C25 -95.0(6) . . . .
N1 C4 C5 C1 44.3(7) . . . .
C1 C2 C3 N1 4.7(9) . . . .
C1 C2 C13 C14 57.9(8) . . . .
C1 C6 C7 Br1 5.1(9) . . . .
C1 C6 C7 C8 -175.5(7) . . . .
C1 C6 C11 C10 175.7(6) . . . .
C2 C1 C5 C4 -49.5(7) . . . .
C2 C1 C6 C7 -138.5(6) . . . .
C2 C1 C6 C11 46.1(8) . . . .
C2 C13 C14 C15 -98.3(7) . . . .
C2 C13 C14 C19 84.6(8) . . . .
C3 N1 C4 O1 167.0(6) . . . .
C3 N1 C4 C5 -13.4(8) . . . .
C3 C2 C13 C14 -120.6(7) . . . .
C4 N1 C3 C2 -12.2(9) . . . .
C5 C1 C2 C3 25.6(8) . . . .
C5 C1 C2 C13 -152.9(5) . . . .
C5 C1 C6 C7 96.1(7) . . . .
C5 C1 C6 C11 -79.3(7) . . . .
C6 C1 C2 C3 -101.6(7) . . . .
C6 C1 C2 C13 79.9(7) . . . .
C6 C1 C5 C4 78.7(7) . . . .
C6 C7 C8 C9 0.7(12) . . . .
C7 C6 C11 C10 0.0(10) . . . .
C7 C8 C9 C10 -1.4(12) . . . .
C8 C9 C10 O4 -179.1(7) . . . .
C8 C9 C10 C11 1.4(12) . . . .
C9 C10 C11 C6 -0.7(11) . . . .
C11 C6 C7 Br1 -179.3(5) . . . .
C11 C6 C7 C8 0.0(10) . . . .
C12 O4 C10 C9 2.6(11) . . . .
C12 O4 C10 C11 -177.9(6) . . . .
C13 C2 C3 N1 -176.8(5) . . . .
C13 C14 C15 C16 -179.1(7) . . . .
C13 C14 C19 C18 179.6(7) . . . .
C14 C15 C16 C17 -0.5(12) . . . .
C15 C14 C19 C18 2.4(11) . . . .
C15 C16 C17 C18 2.5(14) . . . .
C16 C17 C18 C19 -2.0(15) . . . .
C17 C18 C19 C14 -0.5(14) . . . .
C19 C14 C15 C16 -1.9(11) . . . .
C20 S1 N1 C3 -103.3(5) . . . .
C20 S1 N1 C4 62.5(5) . . . .
C20 C21 C22 C23 0.0(10) . . . .
C21 C20 C25 C24 0.6(10) . . . .
C21 C22 C23 C24 -1.1(11) . . . .
C21 C22 C23 C26 178.8(7) . . . .
C22 C23 C24 C25 2.0(12) . . . .
C23 C24 C25 C20 -1.7(11) . . . .
C25 C20 C21 C22 0.2(10) . . . .
C26 C23 C24 C25 -177.9(7) . . . .
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1 PubChem 139186359
