# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d8v22097
_database_code_depnum_ccdc_archive 'CCDC 2162248'
loop_
_audit_author_name
_audit_author_address
'Luo Zhengli'
;East China Normal University
China
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Br Cl3 N2 O6 S'
_chemical_formula_weight         678.79

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2279(6)
_cell_length_b                   25.8727(12)
_cell_length_c                   10.7387(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.468(2)
_cell_angle_gamma                90
_cell_volume                     2975.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      4.866
_cell_measurement_theta_max      54.816

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.763
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33459
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5816
_reflns_number_gt                4871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+3.5757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     386
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.04054(3) 0.80726(2) 0.44651(4) 0.04859(13) Uani 1 1 d . . . . .
Cl1 Cl 0.30749(8) 0.63011(4) 0.26646(9) 0.0577(2) Uani 1 1 d . . . . .
S1 S 0.97351(7) 0.57048(3) 0.38797(7) 0.03432(17) Uani 1 1 d . . . . .
O1 O 1.0128(2) 0.52013(8) 0.3580(2) 0.0438(5) Uani 1 1 d . . . . .
O2 O 1.0708(2) 0.60571(10) 0.4485(2) 0.0502(6) Uani 1 1 d . . . . .
O3 O 0.54609(19) 0.53228(8) 0.3352(2) 0.0430(5) Uani 1 1 d . . . . .
O4 O 0.72122(19) 0.48602(8) 0.4067(2) 0.0399(5) Uani 1 1 d . . . . .
O5 O 0.7500(3) 0.62761(9) 0.7189(2) 0.0523(6) Uani 1 1 d . . . . .
O6 O 0.7023(2) 0.55115(8) 0.6235(2) 0.0430(5) Uani 1 1 d . . . . .
N1 N 0.8737(2) 0.56485(9) 0.4719(2) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.5705(2) 0.63269(10) 0.4211(2) 0.0348(5) Uani 1 1 d . . . . .
H2 H 0.5332 0.6154 0.3507 0.042 Uiso 1 1 calc R U . . .
C1 C 0.8634(3) 0.59653(11) 0.2519(3) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.8861(3) 0.61329(13) 0.1388(3) 0.0451(8) Uani 1 1 d . . . . .
H2A H 0.9673 0.6135 0.1312 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7858(3) 0.62965(12) 0.0382(3) 0.0446(8) Uani 1 1 d . . . . .
H3 H 0.7990 0.6413 -0.0395 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6647(3) 0.62936(12) 0.0484(3) 0.0403(7) Uani 1 1 d . . . . .
C5 C 0.6445(3) 0.61238(11) 0.1629(3) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.5632 0.6118 0.1705 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7451(3) 0.59629(10) 0.2664(3) 0.0305(6) Uani 1 1 d . . . . .
C7 C 0.7441(2) 0.57751(10) 0.4009(3) 0.0293(6) Uani 1 1 d . . . . .
C8 C 0.7027(2) 0.62189(11) 0.4828(3) 0.0295(6) Uani 1 1 d . . . . .
C9 C 0.4986(3) 0.66823(11) 0.4648(3) 0.0365(6) Uani 1 1 d . . . . .
C10 C 0.5446(3) 0.70223(14) 0.5677(4) 0.0521(9) Uani 1 1 d . . . . .
H10 H 0.6307 0.7030 0.6114 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4651(4) 0.73511(17) 0.6068(5) 0.0692(12) Uani 1 1 d . . . . .
H11 H 0.4980 0.7573 0.6780 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3393(4) 0.73580(17) 0.5434(5) 0.0751(13) Uani 1 1 d . . . . .
H12 H 0.2863 0.7580 0.5716 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2917(3) 0.70369(16) 0.4383(5) 0.0652(11) Uani 1 1 d . . . . .
H13 H 0.2059 0.7043 0.3928 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3703(3) 0.67058(13) 0.4000(3) 0.0434(7) Uani 1 1 d . . . . .
C15 C 0.7838(3) 0.66952(11) 0.4823(3) 0.0308(6) Uani 1 1 d . . . . .
C16 C 0.9008(3) 0.67577(11) 0.5727(3) 0.0344(6) Uani 1 1 d . . . . .
H16 H 0.9288 0.6518 0.6411 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9770(3) 0.71702(12) 0.5633(3) 0.0389(7) Uani 1 1 d . . . . .
H17 H 1.0558 0.7211 0.6252 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9360(3) 0.75153(11) 0.4631(3) 0.0361(6) Uani 1 1 d . . . . .
C19 C 0.8198(3) 0.74691(12) 0.3720(3) 0.0421(7) Uani 1 1 d . . . . .
H19 H 0.7925 0.7711 0.3040 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7445(3) 0.70594(11) 0.3831(3) 0.0385(7) Uani 1 1 d . . . . .
H20 H 0.6649 0.7026 0.3221 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5569(4) 0.64788(16) -0.0645(3) 0.0571(9) Uani 1 1 d . . . . .
H21A H 0.4790 0.6355 -0.0538 0.086 Uiso 1 1 calc R U . . .
H21B H 0.5661 0.6347 -0.1457 0.086 Uiso 1 1 calc R U . . .
H21C H 0.5563 0.6854 -0.0666 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6580(3) 0.52950(11) 0.3787(3) 0.0321(6) Uani 1 1 d . . . . .
C23 C 0.6454(3) 0.43951(13) 0.3958(4) 0.0571(10) Uani 1 1 d . . . . .
H23A H 0.5971 0.4343 0.3053 0.086 Uiso 1 1 calc R U . . .
H23B H 0.5893 0.4434 0.4484 0.086 Uiso 1 1 calc R U . . .
H23C H 0.6993 0.4099 0.4264 0.086 Uiso 1 1 calc R U . . .
C24 C 0.7229(2) 0.60156(11) 0.6228(3) 0.0325(6) Uani 1 1 d . . . . .
C25 C 0.7233(4) 0.52658(14) 0.7494(3) 0.0505(8) Uani 1 1 d . . . . .
H25A H 0.7047 0.4900 0.7371 0.076 Uiso 1 1 calc R U . . .
H25B H 0.6693 0.5422 0.7945 0.076 Uiso 1 1 calc R U . . .
H25C H 0.8098 0.5311 0.8009 0.076 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9066(3) 0.44907(11) 0.0392(2) 0.1323(8) Uani 0.8 1 d D U P A 1
Cl3 Cl 0.65640(19) 0.47205(8) 0.0425(2) 0.1058(6) Uani 0.8 1 d D U P A 1
C26 C 0.8077(9) 0.4456(5) 0.1341(10) 0.127(2) Uani 0.7 1 d D U P A 1
H26A H 0.8424 0.4653 0.2148 0.152 Uiso 0.7 1 calc R U P A 1
H26B H 0.7982 0.4095 0.1574 0.152 Uiso 0.7 1 calc R U P A 1
Cl2' Cl 0.7936(12) 0.4795(4) 0.0934(12) 0.147(2) Uani 0.2 1 d D U P B 2
Cl3' Cl 0.7934(10) 0.3845(4) 0.1858(10) 0.140(3) Uani 0.2 1 d D U P B 2
C26' C 0.896(2) 0.4244(7) 0.127(3) 0.133(2) Uani 0.3 1 d D U P B 2
H26C H 0.9114 0.4104 0.0485 0.160 Uiso 0.3 1 calc R U P B 2
H26D H 0.9754 0.4314 0.1942 0.160 Uiso 0.3 1 calc R U P B 2
H1 H 0.886(3) 0.5390(13) 0.517(3) 0.032(8) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C18 1.901(3) . ?
Cl1 C14 1.744(3) . ?
S1 O2 1.421(2) . ?
S1 O1 1.443(2) . ?
S1 N1 1.642(2) . ?
S1 C1 1.742(3) . ?
O3 C22 1.204(3) . ?
O4 C22 1.316(3) . ?
O4 C23 1.458(4) . ?
O5 C24 1.194(3) . ?
O6 C24 1.325(4) . ?
O6 C25 1.448(4) . ?
N1 C7 1.463(3) . ?
N1 H1 0.81(3) . ?
N2 C9 1.395(4) . ?
N2 C8 1.459(3) . ?
N2 H2 0.8700 . ?
C1 C2 1.383(4) . ?
C1 C6 1.383(4) . ?
C2 C3 1.373(5) . ?
C2 H2A 0.9400 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(4) . ?
C4 C21 1.512(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.528(4) . ?
C7 C22 1.548(4) . ?
C7 C8 1.598(4) . ?
C8 C15 1.533(4) . ?
C8 C24 1.544(4) . ?
C9 C10 1.385(5) . ?
C9 C14 1.401(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.372(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.374(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9400 . ?
C15 C16 1.389(4) . ?
C15 C20 1.391(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.381(4) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
Cl2 C26 1.720(10) . ?
Cl3 C26 1.822(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
Cl2' C26' 1.799(16) . ?
Cl3' C26' 1.797(18) . ?
C26' H26C 0.9800 . ?
C26' H26D 0.9800 . ?

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
O2 S1 O1 115.89(14) . . ?
O2 S1 N1 111.32(13) . . ?
O1 S1 N1 110.31(13) . . ?
O2 S1 C1 112.95(15) . . ?
O1 S1 C1 110.48(14) . . ?
N1 S1 C1 93.75(13) . . ?
C22 O4 C23 115.1(2) . . ?
C24 O6 C25 117.3(2) . . ?
C7 N1 S1 115.50(18) . . ?
C7 N1 H1 117(2) . . ?
S1 N1 H1 112(2) . . ?
C9 N2 C8 125.9(2) . . ?
C9 N2 H2 117.1 . . ?
C8 N2 H2 117.1 . . ?
C2 C1 C6 122.4(3) . . ?
C2 C1 S1 125.9(2) . . ?
C6 C1 S1 111.6(2) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2A 121.2 . . ?
C1 C2 H2A 121.2 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C21 120.4(3) . . ?
C3 C4 C21 120.0(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 112.8(2) . . ?
C5 C6 C7 128.1(3) . . ?
N1 C7 C6 106.0(2) . . ?
N1 C7 C22 112.2(2) . . ?
C6 C7 C22 106.9(2) . . ?
N1 C7 C8 106.4(2) . . ?
C6 C7 C8 112.2(2) . . ?
C22 C7 C8 112.9(2) . . ?
N2 C8 C15 111.6(2) . . ?
N2 C8 C24 109.9(2) . . ?
C15 C8 C24 111.3(2) . . ?
N2 C8 C7 108.2(2) . . ?
C15 C8 C7 107.7(2) . . ?
C24 C8 C7 108.0(2) . . ?
C10 C9 N2 124.9(3) . . ?
C10 C9 C14 116.8(3) . . ?
N2 C9 C14 118.3(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 122.3(3) . . ?
C13 C14 Cl1 118.8(3) . . ?
C9 C14 Cl1 119.0(2) . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 C8 122.0(2) . . ?
C20 C15 C8 119.6(2) . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 Br1 119.8(2) . . ?
C19 C18 Br1 118.6(2) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 O4 124.6(3) . . ?
O3 C22 C7 122.9(3) . . ?
O4 C22 C7 112.4(2) . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 123.4(3) . . ?
O5 C24 C8 125.1(3) . . ?
O6 C24 C8 111.5(2) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl2 C26 Cl3 108.8(6) . . ?
Cl2 C26 H26A 109.9 . . ?
Cl3 C26 H26A 109.9 . . ?
Cl2 C26 H26B 109.9 . . ?
Cl3 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
Cl3' C26' Cl2' 95.0(10) . . ?
Cl3' C26' H26C 112.7 . . ?
Cl2' C26' H26C 112.7 . . ?
Cl3' C26' H26D 112.7 . . ?
Cl2' C26' H26D 112.7 . . ?
H26C C26' H26D 110.2 . . ?

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
O2 S1 N1 C7 122.0(2) . . . . ?
O1 S1 N1 C7 -107.8(2) . . . . ?
C1 S1 N1 C7 5.6(2) . . . . ?
O2 S1 C1 C2 62.2(3) . . . . ?
O1 S1 C1 C2 -69.4(3) . . . . ?
N1 S1 C1 C2 177.3(3) . . . . ?
O2 S1 C1 C6 -121.0(2) . . . . ?
O1 S1 C1 C6 107.4(2) . . . . ?
N1 S1 C1 C6 -5.9(2) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
S1 C1 C2 C3 175.8(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C21 179.8(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C21 C4 C5 C6 -179.0(3) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
S1 C1 C6 C5 -175.5(2) . . . . ?
C2 C1 C6 C7 -178.4(3) . . . . ?
S1 C1 C6 C7 4.6(3) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C7 178.5(3) . . . . ?
S1 N1 C7 C6 -3.7(3) . . . . ?
S1 N1 C7 C22 112.6(2) . . . . ?
S1 N1 C7 C8 -123.3(2) . . . . ?
C1 C6 C7 N1 -0.8(3) . . . . ?
C5 C6 C7 N1 179.4(3) . . . . ?
C1 C6 C7 C22 -120.7(3) . . . . ?
C5 C6 C7 C22 59.5(4) . . . . ?
C1 C6 C7 C8 115.0(3) . . . . ?
C5 C6 C7 C8 -64.9(4) . . . . ?
C9 N2 C8 C15 -63.1(3) . . . . ?
C9 N2 C8 C24 60.8(4) . . . . ?
C9 N2 C8 C7 178.5(3) . . . . ?
N1 C7 C8 N2 -175.4(2) . . . . ?
C6 C7 C8 N2 69.1(3) . . . . ?
C22 C7 C8 N2 -51.8(3) . . . . ?
N1 C7 C8 C15 63.8(3) . . . . ?
C6 C7 C8 C15 -51.7(3) . . . . ?
C22 C7 C8 C15 -172.6(2) . . . . ?
N1 C7 C8 C24 -56.5(3) . . . . ?
C6 C7 C8 C24 -172.0(2) . . . . ?
C22 C7 C8 C24 67.1(3) . . . . ?
C8 N2 C9 C10 6.1(5) . . . . ?
C8 N2 C9 C14 -174.7(3) . . . . ?
N2 C9 C10 C11 -177.9(4) . . . . ?
C14 C9 C10 C11 2.8(6) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C11 C12 C13 C14 1.4(8) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
C12 C13 C14 Cl1 179.9(4) . . . . ?
C10 C9 C14 C13 -2.1(5) . . . . ?
N2 C9 C14 C13 178.5(3) . . . . ?
C10 C9 C14 Cl1 178.1(3) . . . . ?
N2 C9 C14 Cl1 -1.3(4) . . . . ?
N2 C8 C15 C16 155.9(3) . . . . ?
C24 C8 C15 C16 32.7(3) . . . . ?
C7 C8 C15 C16 -85.5(3) . . . . ?
N2 C8 C15 C20 -29.2(3) . . . . ?
C24 C8 C15 C20 -152.3(3) . . . . ?
C7 C8 C15 C20 89.5(3) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C8 C15 C16 C17 174.4(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C16 C17 C18 Br1 -178.6(2) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
Br1 C18 C19 C20 179.1(2) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C8 C15 C20 C19 -173.9(3) . . . . ?
C23 O4 C22 O3 -6.9(4) . . . . ?
C23 O4 C22 C7 176.3(3) . . . . ?
N1 C7 C22 O3 171.7(3) . . . . ?
C6 C7 C22 O3 -72.5(3) . . . . ?
C8 C7 C22 O3 51.3(4) . . . . ?
N1 C7 C22 O4 -11.4(3) . . . . ?
C6 C7 C22 O4 104.4(3) . . . . ?
C8 C7 C22 O4 -131.7(2) . . . . ?
C25 O6 C24 O5 -4.7(4) . . . . ?
C25 O6 C24 C8 177.4(3) . . . . ?
N2 C8 C24 O5 -93.7(3) . . . . ?
C15 C8 C24 O5 30.5(4) . . . . ?
C7 C8 C24 O5 148.5(3) . . . . ?
N2 C8 C24 O6 84.2(3) . . . . ?
C15 C8 C24 O6 -151.7(2) . . . . ?
C7 C8 C24 O6 -33.6(3) . . . . ?

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
N1 H1 O1 0.81(3) 2.13(3) 2.898(3) 158(3) 3_766
C26 H26A O1 0.98 2.50 3.388(12) 149.9 .
C23 H23C O2 0.97 2.56 3.335(5) 137.0 3_766
C10 H10 O5 0.94 2.45 3.072(4) 123.6 .
C2 H2A Br1 0.94 3.13 3.695(3) 120.3 4_575
N2 H2 O3 0.87 2.16 2.743(3) 123.5 .
N2 H2 Cl1 0.87 2.45 2.922(2) 114.6 .

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

