# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_zln
_database_code_depnum_ccdc_archive 'CCDC 1516172'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        DVFBT
_chemical_formula_moiety         'C26 H26 F2 N2 S3'
_chemical_formula_sum            'C26 H26 F2 N2 S3'
_chemical_formula_weight         500.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 S1 N1 F1 '
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.5975(6)
_cell_length_b                   6.7176(2)
_cell_length_c                   13.7523(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.379(4)
_cell_angle_gamma                90
_cell_volume                     1245.77(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    290.18(19)
_cell_measurement_theta_max      70.8610
_cell_measurement_theta_min      4.3100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9429
_diffrn_reflns_point_group_measured_fraction_full 0.794
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.304
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.18(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -178.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   19.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  110.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00  116.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   87.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega  -32.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 22 omega   70.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00   83.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 24 omega   87.00  178.00   1.0000    8.8200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1102252000
_diffrn_orient_matrix_UB_12      -0.0443338000
_diffrn_orient_matrix_UB_13      0.0344324000
_diffrn_orient_matrix_UB_21      0.0254261000
_diffrn_orient_matrix_UB_22      0.0494199000
_diffrn_orient_matrix_UB_23      -0.1031886000
_diffrn_orient_matrix_UB_31      0.0164107000
_diffrn_orient_matrix_UB_32      0.2195830000
_diffrn_orient_matrix_UB_33      0.0301198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.485
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                3311
_reflns_number_total             3570
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 1002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2061
_refine_special_details          
;
 ?
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18), C20(H20), C22(H22)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C -0.9653(8) -0.9860(18) -0.1033(10) 0.144(5) Uani 1 1 d . . . . .
H1A H -0.9541 -1.0373 -0.1660 0.217 Uiso 1 1 calc GR . . . .
H1B H -1.0306 -0.9296 -0.1080 0.217 Uiso 1 1 calc GR . . . .
H1C H -0.9595 -1.0919 -0.0560 0.217 Uiso 1 1 calc GR . . . .
C2 C -0.8908(7) -0.8302(14) -0.0720(7) 0.097(2) Uani 1 1 d . . . . .
H2A H -0.8265 -0.8927 -0.0558 0.117 Uiso 1 1 calc R . . . .
H2B H -0.9080 -0.7668 -0.0131 0.117 Uiso 1 1 calc R . . . .
C3 C -0.8832(5) -0.6683(13) -0.1513(5) 0.0783(17) Uani 1 1 d . . . . .
H3A H -0.8665 -0.7312 -0.2105 0.094 Uiso 1 1 calc R . . . .
H3B H -0.9472 -0.6041 -0.1670 0.094 Uiso 1 1 calc R . . . .
C4 C -0.8080(6) -0.5169(13) -0.1187(5) 0.0833(18) Uani 1 1 d . . . . .
H4A H -0.7456 -0.5845 -0.0988 0.100 Uiso 1 1 calc R . . . .
H4B H -0.8271 -0.4520 -0.0610 0.100 Uiso 1 1 calc R . . . .
C5 C -0.7901(4) -0.3566(10) -0.1925(5) 0.0655(13) Uani 1 1 d . . . . .
C6 C -0.8311(4) -0.3476(11) -0.2865(5) 0.0735(16) Uani 1 1 d . . . . .
H6 H -0.8766 -0.4401 -0.3155 0.088 Uiso 1 1 calc R . . . .
C7 C -0.7157(4) -0.0678(9) -0.2425(4) 0.0583(12) Uani 1 1 d . . . . .
C8 C -0.7246(4) -0.1961(9) -0.1685(4) 0.0652(14) Uani 1 1 d . . . . .
H8 H -0.6901 -0.1798 -0.1062 0.078 Uiso 1 1 calc R . . . .
C9 C -0.6564(4) 0.1079(9) -0.2371(4) 0.0619(13) Uani 1 1 d . . . . .
H9 H -0.6181 0.1308 -0.1771 0.074 Uiso 1 1 calc R . . . .
C10 C -0.6483(4) 0.2424(9) -0.3055(4) 0.0612(13) Uani 1 1 d . . . . .
H10 H -0.6844 0.2191 -0.3666 0.073 Uiso 1 1 calc R . . . .
C11 C -0.5891(3) 0.4229(8) -0.2959(4) 0.0541(11) Uani 1 1 d . . . . .
C12 C -0.5818(4) 0.5408(10) -0.3746(3) 0.0571(12) Uani 1 1 d . . . . .
C13 C -0.5266(4) 0.7217(10) -0.3722(4) 0.0608(13) Uani 1 1 d . . . . .
C14 C -0.4734(3) 0.7966(9) -0.2887(4) 0.0579(12) Uani 1 1 d . . . . .
C15 C -0.4801(4) 0.6821(8) -0.2033(4) 0.0549(11) Uani 1 1 d . . . . .
C16 C -0.5347(4) 0.4967(8) -0.2061(4) 0.0545(11) Uani 1 1 d . . . . .
C17 C -0.4186(4) 0.9829(9) -0.2948(4) 0.0624(13) Uani 1 1 d . . . . .
H17 H -0.4253 1.0447 -0.3559 0.075 Uiso 1 1 calc R . . . .
C18 C -0.3614(4) 1.0724(10) -0.2249(4) 0.0670(14) Uani 1 1 d . . . . .
H18 H -0.3555 1.0158 -0.1627 0.080 Uiso 1 1 calc R . . . .
C19 C -0.3064(4) 1.2539(10) -0.2370(4) 0.0645(13) Uani 1 1 d . . . . .
C20 C -0.2983(4) 1.3664(11) -0.3172(4) 0.0638(13) Uani 1 1 d . . . . .
H20 H -0.3319 1.3361 -0.3787 0.077 Uiso 1 1 calc R . . . .
C21 C -0.2334(4) 1.5373(10) -0.3004(4) 0.0662(13) Uani 1 1 d . . . . .
C22 C -0.1964(6) 1.5469(11) -0.2056(5) 0.0831(19) Uani 1 1 d . . . . .
H22 H -0.1537 1.6471 -0.1797 0.100 Uiso 1 1 calc R . . . .
C23 C -0.2148(5) 1.6803(12) -0.3801(5) 0.0766(16) Uani 1 1 d . . . . .
H23A H -0.1923 1.6048 -0.4332 0.092 Uiso 1 1 calc R . . . .
H23B H -0.2774 1.7420 -0.4055 0.092 Uiso 1 1 calc R . . . .
C24 C -0.1407(5) 1.8421(12) -0.3509(5) 0.0773(17) Uani 1 1 d . . . . .
H24A H -0.0775 1.7812 -0.3271 0.093 Uiso 1 1 calc R . . . .
H24B H -0.1623 1.9167 -0.2970 0.093 Uiso 1 1 calc R . . . .
C25 C -0.1256(6) 1.9863(17) -0.4329(7) 0.107(3) Uani 1 1 d . . . . .
H25A H -0.1023 1.9120 -0.4860 0.128 Uiso 1 1 calc R . . . .
H25B H -0.1893 2.0440 -0.4579 0.128 Uiso 1 1 calc R . . . .
C26 C -0.0559(6) 2.1473(18) -0.4047(9) 0.121(4) Uani 1 1 d . U . . .
H26A H -0.0593 2.2435 -0.4567 0.181 Uiso 1 1 calc GR . . . .
H26B H 0.0102 2.0944 -0.3926 0.181 Uiso 1 1 calc GR . . . .
H26C H -0.0725 2.2101 -0.3463 0.181 Uiso 1 1 calc GR . . . .
F1 F -0.6319(3) 0.4962(7) -0.4628(2) 0.0777(11) Uani 1 1 d . . . . .
F2 F -0.5308(3) 0.8172(8) -0.4578(2) 0.0868(12) Uani 1 1 d . . . . .
N1 N -0.5342(4) 0.4129(7) -0.1189(4) 0.0655(11) Uani 1 1 d . . . . .
N2 N -0.4393(4) 0.7309(9) -0.1131(4) 0.0713(13) Uani 1 1 d . . . . .
S1 S -0.79001(10) -0.1454(3) -0.34785(11) 0.0693(4) Uani 1 1 d . . . . .
S2 S -0.47149(15) 0.5596(3) -0.03994(11) 0.0815(5) Uani 1 1 d . . . . .
S3 S -0.23502(16) 1.3575(3) -0.13649(13) 0.0898(6) Uani 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
C1 C2 1.481(15) . ?
C2 C3 1.554(11) . ?
C3 C4 1.472(11) . ?
C4 C5 1.521(10) . ?
C5 C6 1.341(9) . ?
C5 C8 1.410(9) . ?
C6 S1 1.730(7) . ?
C7 C8 1.350(9) . ?
C7 C9 1.427(8) . ?
C7 S1 1.737(5) . ?
C9 C10 1.319(9) . ?
C10 C11 1.452(8) . ?
C11 C12 1.356(8) . ?
C11 C16 1.443(7) . ?
C12 C13 1.427(9) . ?
C12 F1 1.346(6) . ?
C13 C14 1.371(8) . ?
C13 F2 1.335(7) . ?
C14 C15 1.417(8) . ?
C14 C17 1.465(8) . ?
C15 C16 1.448(8) . ?
C15 N2 1.332(7) . ?
C16 N1 1.323(7) . ?
C17 C18 1.303(9) . ?
C18 C19 1.451(9) . ?
C19 C20 1.353(9) . ?
C19 S3 1.730(6) . ?
C20 C21 1.449(9) . ?
C21 C22 1.337(9) . ?
C21 C23 1.503(9) . ?
C22 S3 1.711(7) . ?
C23 C24 1.502(10) . ?
C24 C25 1.521(10) . ?
C25 C26 1.458(15) . ?
N1 S2 1.625(5) . ?
N2 S2 1.626(6) . ?

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
C1 C2 C3 113.3(9) . . ?
C4 C3 C2 112.1(7) . . ?
C3 C4 C5 116.7(6) . . ?
C6 C5 C4 126.4(6) . . ?
C6 C5 C8 111.3(6) . . ?
C8 C5 C4 122.4(6) . . ?
C5 C6 S1 112.7(5) . . ?
C8 C7 C9 126.4(5) . . ?
C8 C7 S1 109.8(4) . . ?
C9 C7 S1 123.8(5) . . ?
C7 C8 C5 115.3(6) . . ?
C10 C9 C7 128.9(5) . . ?
C9 C10 C11 127.1(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 C16 113.6(5) . . ?
C16 C11 C10 125.6(5) . . ?
C11 C12 C13 124.9(5) . . ?
F1 C12 C11 120.6(5) . . ?
F1 C12 C13 114.5(5) . . ?
C14 C13 C12 123.4(5) . . ?
F2 C13 C12 115.2(5) . . ?
F2 C13 C14 121.3(6) . . ?
C13 C14 C15 114.4(5) . . ?
C13 C14 C17 118.9(5) . . ?
C15 C14 C17 126.7(5) . . ?
C14 C15 C16 122.1(5) . . ?
N2 C15 C14 125.1(5) . . ?
N2 C15 C16 112.8(5) . . ?
C11 C16 C15 121.6(5) . . ?
N1 C16 C11 124.8(5) . . ?
N1 C16 C15 113.5(5) . . ?
C18 C17 C14 127.7(6) . . ?
C17 C18 C19 124.8(6) . . ?
C18 C19 S3 119.4(5) . . ?
C20 C19 C18 131.3(5) . . ?
C20 C19 S3 109.3(5) . . ?
C19 C20 C21 115.1(5) . . ?
C20 C21 C23 123.1(5) . . ?
C22 C21 C20 109.8(6) . . ?
C22 C21 C23 127.1(6) . . ?
C21 C22 S3 113.7(5) . . ?
C24 C23 C21 115.9(5) . . ?
C23 C24 C25 114.3(7) . . ?
C26 C25 C24 114.8(8) . . ?
C16 N1 S2 106.8(4) . . ?
C15 N2 S2 106.8(4) . . ?
C6 S1 C7 91.0(3) . . ?
N1 S2 N2 100.1(2) . . ?
C22 S3 C19 92.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
####################################################################### 
# 
# 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_421
_database_code_depnum_ccdc_archive 'CCDC 1516212'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        DVFBT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Br2 N2 S3'
_chemical_formula_sum            'C26 H26 Br2 N2 S3'
_chemical_formula_weight         622.49

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7980(15)
_cell_length_b                   13.210(3)
_cell_length_c                   13.288(2)
_cell_angle_alpha                113.098(14)
_cell_angle_beta                 104.841(14)
_cell_angle_gamma                97.140(14)
_cell_volume                     1328.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      68.37

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0592
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24628
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         63.77
_reflns_number_total             4208
_reflns_number_gt                3445
_reflns_threshold_expression     >2sigma(I)

_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0524P)²+4.5225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4208
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1953
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.11697(12) 0.35217(9) -0.49660(7) 0.0840(4) Uani 1 1 d . . .
Br2 Br 1.09200(15) 0.74521(12) 1.01292(9) 0.1162(5) Uani 1 1 d . . .
S1 S 0.0683(2) 0.41634(18) -0.23835(16) 0.0698(5) Uani 1 1 d . . .
S2 S 0.6743(3) 0.32512(18) 0.19604(17) 0.0754(6) Uani 1 1 d . . .
S3 S 0.8789(3) 0.6647(2) 0.75691(17) 0.0822(6) Uani 1 1 d . . .
N1 N 0.5436(8) 0.3547(5) 0.1094(5) 0.0658(16) Uani 1 1 d . . .
N2 N 0.6793(8) 0.4178(6) 0.3200(5) 0.0703(17) Uani 1 1 d . . .
C1 C 0.0264(9) 0.3262(7) -0.3829(6) 0.067(2) Uani 1 1 d . . .
C2 C 0.1089(9) 0.2440(7) -0.4011(6) 0.0641(19) Uani 1 1 d . . .
C3 C 0.2122(10) 0.2578(7) -0.2930(6) 0.0669(19) Uani 1 1 d . . .
H3A H 0.2805 0.2104 -0.2876 0.080 Uiso 1 1 calc R . .
C4 C 0.2047(9) 0.3449(6) -0.1977(6) 0.0625(18) Uani 1 1 d . . .
C5 C 0.2988(9) 0.3784(6) -0.0776(6) 0.0606(18) Uani 1 1 d . . .
H5A H 0.3731 0.3370 -0.0641 0.073 Uiso 1 1 calc R . .
C6 C 0.2885(9) 0.4629(6) 0.0153(6) 0.0614(18) Uani 1 1 d . . .
H6A H 0.2149 0.5045 0.0010 0.074 Uiso 1 1 calc R . .
C7 C 0.3794(9) 0.4971(6) 0.1358(6) 0.0585(17) Uani 1 1 d . . .
C8 C 0.4958(8) 0.4419(6) 0.1756(6) 0.0567(17) Uani 1 1 d . . .
C9 C 0.5769(9) 0.4801(6) 0.2979(6) 0.0585(17) Uani 1 1 d . . .
C10 C 0.5470(9) 0.5736(6) 0.3843(6) 0.0612(18) Uani 1 1 d . . .
C11 C 0.4363(9) 0.6235(7) 0.3430(6) 0.068(2) Uani 1 1 d . . .
H11A H 0.4129 0.6847 0.3964 0.081 Uiso 1 1 calc R . .
C12 C 0.3541(9) 0.5872(7) 0.2223(6) 0.0660(19) Uani 1 1 d . . .
H12A H 0.2802 0.6258 0.2009 0.079 Uiso 1 1 calc R . .
C13 C 0.6404(10) 0.6090(7) 0.5069(6) 0.071(2) Uani 1 1 d . . .
H13A H 0.7168 0.5693 0.5213 0.085 Uiso 1 1 calc R . .
C14 C 0.6271(11) 0.6905(7) 0.5978(6) 0.075(2) Uani 1 1 d . . .
H14A H 0.5467 0.7278 0.5844 0.090 Uiso 1 1 calc R . .
C15 C 0.7270(10) 0.7279(7) 0.7180(6) 0.072(2) Uani 1 1 d . . .
C16 C 0.7181(12) 0.8129(8) 0.8123(7) 0.086(3) Uani 1 1 d . . .
H16A H 0.6436 0.8565 0.8081 0.103 Uiso 1 1 calc R . .
C17 C 0.8323(12) 0.8307(9) 0.9191(7) 0.089(3) Uani 1 1 d . . .
C18 C 0.9242(11) 0.7569(8) 0.9004(6) 0.080(2) Uani 1 1 d . . .
C19 C 0.8443(17) 0.9223(14) 1.0363(9) 0.166(7) Uani 1 1 d . . .
H19A H 0.9189 0.9088 1.0946 0.199 Uiso 1 1 calc R . .
H19B H 0.8965 0.9941 1.0413 0.199 Uiso 1 1 calc R . .
C20 C 0.7177(18) 0.9378(13) 1.0682(11) 0.174(7) Uani 1 1 d . . .
H20A H 0.6669 0.8661 1.0639 0.209 Uiso 1 1 calc R . .
H20B H 0.6426 0.9494 1.0085 0.209 Uiso 1 1 calc R . .
C21 C 0.7240(18) 1.0278(11) 1.1813(11) 0.143(5) Uani 1 1 d . . .
H21A H 0.8310 1.0457 1.2371 0.172 Uiso 1 1 calc R . .
H21B H 0.7124 1.0958 1.1716 0.172 Uiso 1 1 calc R . .
C22 C 0.607(2) 1.0026(16) 1.2294(14) 0.180(7) Uani 1 1 d . . .
H22A H 0.6220 1.0667 1.3014 0.271 Uiso 1 1 calc R . .
H22B H 0.6201 0.9376 1.2434 0.271 Uiso 1 1 calc R . .
H22C H 0.5002 0.9863 1.1763 0.271 Uiso 1 1 calc R . .
C23 C 0.0906(10) 0.1533(7) -0.5191(6) 0.075(2) Uani 1 1 d . . .
H23A H 0.1055 0.1899 -0.5677 0.090 Uiso 1 1 calc R . .
H23B H -0.0196 0.1057 -0.5537 0.090 Uiso 1 1 calc R . .
C24 C 0.2064(11) 0.0781(7) -0.5201(7) 0.080(2) Uani 1 1 d . . .
H24A H 0.1958 0.0438 -0.4689 0.096 Uiso 1 1 calc R . .
H24B H 0.3169 0.1246 -0.4900 0.096 Uiso 1 1 calc R . .
C25 C 0.1767(13) -0.0160(8) -0.6410(8) 0.096(3) Uani 1 1 d . . .
H25A H 0.0640 -0.0591 -0.6737 0.116 Uiso 1 1 calc R . .
H25B H 0.1957 0.0181 -0.6908 0.116 Uiso 1 1 calc R . .
C26 C 0.2843(16) -0.0954(10) -0.6394(9) 0.127(4) Uani 1 1 d . . .
H26A H 0.2603 -0.1536 -0.7168 0.191 Uiso 1 1 calc R . .
H26B H 0.2654 -0.1298 -0.5906 0.191 Uiso 1 1 calc R . .
H26C H 0.3960 -0.0537 -0.6096 0.191 Uiso 1 1 calc R . .


_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 C1 1.879(7) . ?
Br2 C18 1.883(9) . ?
S1 C4 1.724(8) . ?
S1 C1 1.725(7) . ?
S2 N2 1.607(6) . ?
S2 N1 1.609(6) . ?
S3 C18 1.716(8) . ?
S3 C15 1.735(9) . ?
N1 C8 1.340(9) . ?
N2 C9 1.346(9) . ?
C1 C2 1.358(11) . ?
C2 C3 1.417(10) . ?
C2 C23 1.506(10) . ?
C3 C4 1.360(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.452(9) . ?
C5 C6 1.333(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.448(9) . ?
C6 H6A 0.9300 . ?
C7 C12 1.381(10) . ?
C7 C8 1.439(10) . ?
C8 C9 1.441(9) . ?
C9 C10 1.426(10) . ?
C10 C11 1.362(11) . ?
C10 C13 1.473(10) . ?
C11 C12 1.429(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.310(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.457(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.343(11) . ?
C16 C17 1.425(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.332(13) . ?
C17 C19 1.518(13) . ?
C19 C20 1.301(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.488(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.412(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.508(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.527(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.500(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C4 S1 C1 90.7(4) . . ?
N2 S2 N1 101.1(3) . . ?
C18 S3 C15 90.2(4) . . ?
C8 N1 S2 106.9(5) . . ?
C9 N2 S2 106.4(5) . . ?
C2 C1 S1 114.0(5) . . ?
C2 C1 Br1 126.9(6) . . ?
S1 C1 Br1 119.1(5) . . ?
C1 C2 C3 109.4(7) . . ?
C1 C2 C23 124.2(7) . . ?
C3 C2 C23 126.4(7) . . ?
C4 C3 C2 115.5(7) . . ?
C4 C3 H3A 122.2 . . ?
C2 C3 H3A 122.2 . . ?
C3 C4 C5 126.7(7) . . ?
C3 C4 S1 110.4(5) . . ?
C5 C4 S1 122.9(6) . . ?
C6 C5 C4 126.1(7) . . ?
C6 C5 H5A 116.9 . . ?
C4 C5 H5A 116.9 . . ?
C5 C6 C7 127.2(7) . . ?
C5 C6 H6A 116.4 . . ?
C7 C6 H6A 116.4 . . ?
C12 C7 C8 115.3(6) . . ?
C12 C7 C6 120.0(7) . . ?
C8 C7 C6 124.7(6) . . ?
N1 C8 C7 126.7(6) . . ?
N1 C8 C9 112.6(6) . . ?
C7 C8 C9 120.7(6) . . ?
N2 C9 C10 124.9(6) . . ?
N2 C9 C8 113.0(6) . . ?
C10 C9 C8 122.1(7) . . ?
C11 C10 C9 115.3(6) . . ?
C11 C10 C13 126.6(7) . . ?
C9 C10 C13 118.1(7) . . ?
C10 C11 C12 123.6(7) . . ?
C10 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C7 C12 C11 122.9(7) . . ?
C7 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
C14 C13 C10 126.9(8) . . ?
C14 C13 H13A 116.6 . . ?
C10 C13 H13A 116.6 . . ?
C13 C14 C15 125.8(9) . . ?
C13 C14 H14A 117.1 . . ?
C15 C14 H14A 117.1 . . ?
C16 C15 C14 126.8(9) . . ?
C16 C15 S3 110.8(6) . . ?
C14 C15 S3 122.5(7) . . ?
C15 C16 C17 114.4(9) . . ?
C15 C16 H16A 122.8 . . ?
C17 C16 H16A 122.8 . . ?
C18 C17 C16 110.5(8) . . ?
C18 C17 C19 126.2(10) . . ?
C16 C17 C19 123.4(11) . . ?
C17 C18 S3 114.2(7) . . ?
C17 C18 Br2 126.9(6) . . ?
S3 C18 Br2 118.9(6) . . ?
C20 C19 C17 122.5(12) . . ?
C20 C19 H19A 106.7 . . ?
C17 C19 H19A 106.7 . . ?
C20 C19 H19B 106.7 . . ?
C17 C19 H19B 106.7 . . ?
H19A C19 H19B 106.6 . . ?
C19 C20 C21 124.2(13) . . ?
C19 C20 H20A 106.3 . . ?
C21 C20 H20A 106.3 . . ?
C19 C20 H20B 106.3 . . ?
C21 C20 H20B 106.3 . . ?
H20A C20 H20B 106.4 . . ?
C22 C21 C20 116.8(15) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 C24 115.3(7) . . ?
C2 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C2 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C25 113.0(7) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.4(8) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
N2 S2 N1 C8 0.1(6) . . . . ?
N1 S2 N2 C9 -1.3(6) . . . . ?
C4 S1 C1 C2 1.0(6) . . . . ?
C4 S1 C1 Br1 -176.8(5) . . . . ?
S1 C1 C2 C3 -1.5(9) . . . . ?
Br1 C1 C2 C3 176.2(6) . . . . ?
S1 C1 C2 C23 178.5(6) . . . . ?
Br1 C1 C2 C23 -3.9(12) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C23 C2 C3 C4 -178.6(7) . . . . ?
C2 C3 C4 C5 -179.1(7) . . . . ?
C2 C3 C4 S1 -0.6(9) . . . . ?
C1 S1 C4 C3 -0.2(6) . . . . ?
C1 S1 C4 C5 178.3(7) . . . . ?
C3 C4 C5 C6 -178.8(8) . . . . ?
S1 C4 C5 C6 2.9(11) . . . . ?
C4 C5 C6 C7 179.2(7) . . . . ?
C5 C6 C7 C12 -180.0(7) . . . . ?
C5 C6 C7 C8 -1.5(12) . . . . ?
S2 N1 C8 C7 -179.9(6) . . . . ?
S2 N1 C8 C9 1.1(8) . . . . ?
C12 C7 C8 N1 -178.6(7) . . . . ?
C6 C7 C8 N1 2.9(12) . . . . ?
C12 C7 C8 C9 0.4(10) . . . . ?
C6 C7 C8 C9 -178.1(7) . . . . ?
S2 N2 C9 C10 -178.8(6) . . . . ?
S2 N2 C9 C8 2.0(8) . . . . ?
N1 C8 C9 N2 -2.2(9) . . . . ?
C7 C8 C9 N2 178.8(6) . . . . ?
N1 C8 C9 C10 178.7(6) . . . . ?
C7 C8 C9 C10 -0.4(11) . . . . ?
N2 C9 C10 C11 -178.8(7) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
N2 C9 C10 C13 3.1(11) . . . . ?
C8 C9 C10 C13 -177.8(7) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C13 C10 C11 C12 177.7(7) . . . . ?
C8 C7 C12 C11 -0.3(11) . . . . ?
C6 C7 C12 C11 178.3(7) . . . . ?
C10 C11 C12 C7 0.2(13) . . . . ?
C11 C10 C13 C14 4.0(13) . . . . ?
C9 C10 C13 C14 -178.2(8) . . . . ?
C10 C13 C14 C15 -176.5(8) . . . . ?
C13 C14 C15 C16 178.3(9) . . . . ?
C13 C14 C15 S3 -1.3(12) . . . . ?
C18 S3 C15 C16 0.1(7) . . . . ?
C18 S3 C15 C14 179.7(7) . . . . ?
C14 C15 C16 C17 -179.7(8) . . . . ?
S3 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 0.1(13) . . . . ?
C15 C16 C17 C19 179.8(11) . . . . ?
C16 C17 C18 S3 0.0(11) . . . . ?
C19 C17 C18 S3 -179.7(10) . . . . ?
C16 C17 C18 Br2 -179.9(7) . . . . ?
C19 C17 C18 Br2 0.4(17) . . . . ?
C15 S3 C18 C17 0.0(8) . . . . ?
C15 S3 C18 Br2 179.8(5) . . . . ?
C18 C17 C19 C20 -132.0(18) . . . . ?
C16 C17 C19 C20 48(2) . . . . ?
C17 C19 C20 C21 -179.0(16) . . . . ?
C19 C20 C21 C22 -149(2) . . . . ?
C1 C2 C23 C24 173.9(8) . . . . ?
C3 C2 C23 C24 -6.1(12) . . . . ?
C2 C23 C24 C25 177.0(8) . . . . ?
C23 C24 C25 C26 -175.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        63.77
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.093
