# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_180704a_0m
_database_code_depnum_ccdc_archive 'CCDC 1975995'
loop_
_audit_author_name
_audit_author_address
'Wenchao Gao Wenchao'
;taiyuan university of technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 N O2 S2'
_chemical_formula_sum            'C15 H11 N O2 S2'
_chemical_formula_weight         301.37
_chemical_melting_point          ?
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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.9915(4)
_cell_length_b                   29.952(2)
_cell_length_c                   7.8574(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.092(2)
_cell_angle_gamma                90
_cell_volume                     1404.49(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0587 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9103.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9615
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      296.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1971
_reflns_number_total             2454
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.172
_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)+(0.0250P)²+1.8311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00D,H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S001 S 0.36336(19) 0.63126(3) 0.87026(12) 0.0598(3) Uani 1 1 d . . . . .
S002 S 0.51369(18) 0.67002(3) 0.70422(13) 0.0620(3) Uani 1 1 d . . . . .
O003 O 0.7781(5) 0.57306(9) 0.9640(3) 0.0622(7) Uani 1 1 d . . . . .
O004 O 0.0933(4) 0.55951(9) 0.6590(3) 0.0599(7) Uani 1 1 d . . . . .
N005 N 0.4246(5) 0.57832(9) 0.8176(3) 0.0454(7) Uani 1 1 d . . . . .
C006 C 0.6042(6) 0.51032(11) 0.8067(4) 0.0408(8) Uani 1 1 d . . . . .
C007 C 0.3957(6) 0.50616(11) 0.7162(4) 0.0406(8) Uani 1 1 d . . . . .
C008 C 0.2769(6) 0.54934(12) 0.7206(4) 0.0433(8) Uani 1 1 d . . . . .
C009 C 0.6276(6) 0.55621(12) 0.8761(4) 0.0436(8) Uani 1 1 d . . . . .
C00A C 0.3198(6) 0.67804(11) 0.5207(4) 0.0438(8) Uani 1 1 d . . . . .
C00B C 0.7520(6) 0.47511(13) 0.8212(5) 0.0525(9) Uani 1 1 d . . . . .
H00B H 0.8916 0.4777 0.8822 0.063 Uiso 1 1 calc R . . . .
C00C C 0.3280(7) 0.46686(13) 0.6374(5) 0.0520(9) Uani 1 1 d . . . . .
H00C H 0.1877 0.4642 0.5775 0.062 Uiso 1 1 calc R . . . .
C00D C 0.0515(6) 0.69442(12) 0.2194(5) 0.0522(10) Uani 1 1 d . . . . .
C00E C 0.3964(6) 0.70387(12) 0.3945(5) 0.0538(10) Uani 1 1 d . . . . .
H00E H 0.5394 0.7161 0.4096 0.065 Uiso 1 1 calc R . . . .
C00F C 0.1078(6) 0.66033(13) 0.4974(5) 0.0566(10) Uani 1 1 d . . . . .
H00F H 0.0527 0.6429 0.5822 0.068 Uiso 1 1 calc R . . . .
C00G C 0.4764(8) 0.43159(13) 0.6508(5) 0.0622(11) Uani 1 1 d . . . . .
H00G H 0.4361 0.4046 0.5981 0.075 Uiso 1 1 calc R . . . .
C00H C -0.0227(6) 0.66859(13) 0.3473(6) 0.0608(11) Uani 1 1 d . . . . .
H00H H -0.1655 0.6563 0.3322 0.073 Uiso 1 1 calc R . . . .
C00I C 0.2636(7) 0.71181(13) 0.2456(5) 0.0581(10) Uani 1 1 d . . . . .
H00I H 0.3188 0.7293 0.1610 0.070 Uiso 1 1 calc R . . . .
C00J C 0.6838(8) 0.43559(14) 0.7411(5) 0.0632(11) Uani 1 1 d . . . . .
H00J H 0.7801 0.4112 0.7484 0.076 Uiso 1 1 calc R . . . .
C00K C -0.0941(8) 0.70292(17) 0.0552(6) 0.0842(15) Uani 1 1 d . . . . .
H00A H -0.1130 0.6756 -0.0085 0.126 Uiso 1 1 calc GR . . . .
H00D H -0.0237 0.7248 -0.0117 0.126 Uiso 1 1 calc GR . . . .
H00K H -0.2379 0.7137 0.0814 0.126 Uiso 1 1 calc GR . . . .


_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
S001 S002 2.0174(16) . ?
S001 N005 1.687(3) . ?
S002 C00A 1.786(3) . ?
O003 C009 1.198(4) . ?
O004 C008 1.201(4) . ?
N005 C008 1.413(4) . ?
N005 C009 1.425(4) . ?
C006 C007 1.387(5) . ?
C006 C009 1.481(5) . ?
C006 C00B 1.375(5) . ?
C007 C008 1.478(5) . ?
C007 C00C 1.374(5) . ?
C00A C00E 1.368(5) . ?
C00A C00F 1.374(5) . ?
C00B C00J 1.385(6) . ?
C00C C00G 1.379(5) . ?
C00D C00H 1.373(5) . ?
C00D C00I 1.372(5) . ?
C00D C00K 1.514(5) . ?
C00E C00I 1.376(5) . ?
C00F C00H 1.378(5) . ?
C00G C00J 1.380(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
N005 S001 S002 105.24(11) . . ?
C00A S002 S001 107.69(13) . . ?
C008 N005 S001 124.7(2) . . ?
C008 N005 C009 111.4(3) . . ?
C009 N005 S001 123.8(2) . . ?
C007 C006 C009 108.9(3) . . ?
C00B C006 C007 121.2(3) . . ?
C00B C006 C009 130.0(3) . . ?
C006 C007 C008 108.8(3) . . ?
C00C C007 C006 121.6(3) . . ?
C00C C007 C008 129.5(3) . . ?
O004 C008 N005 124.7(3) . . ?
O004 C008 C007 129.7(3) . . ?
N005 C008 C007 105.7(3) . . ?
O003 C009 N005 124.6(3) . . ?
O003 C009 C006 130.2(3) . . ?
N005 C009 C006 105.2(3) . . ?
C00E C00A S002 115.2(3) . . ?
C00E C00A C00F 119.2(3) . . ?
C00F C00A S002 125.7(3) . . ?
C006 C00B C00J 117.1(4) . . ?
C007 C00C C00G 117.3(4) . . ?
C00H C00D C00K 121.3(4) . . ?
C00I C00D C00H 117.4(3) . . ?
C00I C00D C00K 121.3(4) . . ?
C00A C00E C00I 120.5(4) . . ?
C00A C00F C00H 119.5(4) . . ?
C00C C00G C00J 121.2(4) . . ?
C00D C00H C00F 122.1(4) . . ?
C00D C00I C00E 121.3(4) . . ?
C00G C00J C00B 121.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_821
_database_code_depnum_ccdc_archive 'CCDC 1975996'
loop_
_audit_author_name
_audit_author_address
'Wenchao Gao Wenchao'
;taiyuan university of technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 O3 S2'
_chemical_formula_sum            'C18 H15 O3 S2'
_chemical_formula_weight         343.42
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2340(3)
_cell_length_b                   9.7230(3)
_cell_length_c                   10.6174(3)
_cell_angle_alpha                99.463(2)
_cell_angle_beta                 113.869(3)
_cell_angle_gamma                105.929(3)
_cell_volume                     796.06(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12649
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0410
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15559
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.516
_diffrn_reflns_theta_min         4.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -51.00   1.00    1.00    --    0.00 -38.00 120.00   37
  2  ω    -28.00  24.00   1.00    1.00    --    0.00 -19.00-120.00   52
  3  ω    -23.00  12.00   1.00    1.00    --    0.00  57.00   0.00   35
  4  ω     13.00  44.00   1.00    1.00    --    0.00  77.00 120.00   31
  5  ω     48.00  88.00   1.00    1.00    --    0.00  77.00  30.00   40
  6  ω    -20.00  36.00   1.00    1.00    --    0.00  57.00 -30.00   56
  7  ω    -62.00 -32.00   1.00    1.00    --    0.00 -19.00-120.00   30
  8  ω    -22.00  19.00   1.00    1.00    --    0.00  57.00-150.00   41
  9  ω     49.00  88.00   1.00    1.00    --    0.00  57.00 -30.00   39
 10  ω    -12.00  19.00   1.00    1.00    --    0.00 -38.00 120.00   31
 11  ω    -31.00  -2.00   1.00    1.00    --    0.00 -57.00 -60.00   29
 12  ω    -30.00  22.00   1.00    1.00    --    0.00  77.00  30.00   52
 13  ω     35.00  85.00   1.00    1.00    --    0.00  57.00   0.00   50
 14  ω     33.00  88.00   1.00    1.00    --    0.00  57.00-150.00   55
 15  ω    -27.00   0.00   1.00    1.00    --    0.00  77.00 120.00   27
 16  ω     65.00  97.00   1.00    1.00    --   95.80  77.00 -60.00   32
 17  ω     58.00 128.00   1.00    1.00    --   95.80 -82.00 -60.00   70
 18  ω    119.00 185.00   1.00    1.00    --   95.80  45.00 150.00   66
 19  ω    127.00 185.00   1.00    1.00    --   95.80  77.00   0.00   58
 20  ω     66.00  92.00   1.00    1.00    --   95.80  77.00   0.00   26
 21  ω     76.00 109.00   1.00    1.00    --   95.80  45.00 150.00   33
 22  ω     69.00 184.00   1.00    1.00    --   95.80  65.00-140.62  115
 23  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 24  ω    103.00 129.00   1.00    1.00    --   95.80  77.00  30.00   26
 25  ω     63.00  99.00   1.00    1.00    --   95.80  82.00 120.00   36
 26  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 27  ω     12.00  38.00   1.00    1.00    --   95.80 -61.00-180.00   26
 28  ω     67.00 118.00   1.00    1.00    --   95.80 -61.00-180.00   51
 29  ω     77.00 159.00   1.00    1.00    --   95.80  45.00 -60.00   82
 30  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  60.00   26
 31  ω    109.00 184.00   1.00    1.00    --   95.80  82.00-180.00   75
 32  ω     71.00 105.00   1.00    1.00    --   95.80  61.00  30.00   34
 33  ω     64.00  89.00   1.00    1.00    --   95.80  82.00-180.00   25
 34  ω    159.00 185.00   1.00    1.00    --   95.80  77.00  60.00   26
 35  ω    119.00 184.00   1.00    1.00    --   95.80  82.00  90.00   65
 36  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 37  ω    114.00 183.00   1.00    1.00    --   95.80  82.00 -90.00   69
 38  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  90.00   26
 39  ω    127.00 185.00   1.00    1.00    --   95.80  61.00 -30.00   58
 40  ω     76.00 102.00   1.00    1.00    --   95.80  61.00   0.00   26
 41  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 42  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 -30.00   26
 43  ω    124.00 161.00   1.00    1.00    --   95.80  77.00-120.00   37
 44  ω     63.00  98.00   1.00    1.00    --   95.80  82.00-120.00   35
 45  ω     66.00  92.00   1.00    1.00    --   95.80  77.00 -90.00   26
 46  ω     51.00 126.00   1.00    1.00    --   95.80 -82.00  30.00   75
 47  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 48  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 49  ω     47.00 123.00   1.00    1.00    --   95.80 -82.00-150.00   76
 50  ω    150.00 185.00   1.00    1.00    --   95.80  82.00 -60.00   35
 51  ω     71.00  97.00   1.00    1.00    --   95.80  61.00 120.00   26
 52  ω    154.00 179.00   1.00    1.00    --   95.80  61.00 120.00   25
 53  ω     65.00  94.00   1.00    1.00    --   95.80  77.00-180.00   29
 54  ω     80.00 151.00   1.00    1.00    --   95.80  45.00   0.00   71
 55  ω     76.00 156.00   1.00    1.00    --   95.80  45.00  90.00   80
 56  ω     75.00 102.00   1.00    1.00    --   95.80  45.00 120.00   27
 57  ω    119.00 183.00   1.00    1.00    --   95.80  61.00  60.00   64
 58  ω     76.00 105.00   1.00    1.00    --   95.80  45.00-180.00   29
 59  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   26
 60  ω     51.00  77.00   1.00    1.00    --   95.80 -77.00  90.00   26
 61  ω     89.00 115.00   1.00    1.00    --   95.80 -77.00  90.00   26
 62  ω     68.00  93.00   1.00    1.00    --   95.80  82.00 -60.00   25
 63  ω     64.00  99.00   1.00    1.00    --   95.80  82.00 -90.00   35
 64  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 65  ω    139.00 171.00   1.00    1.00    --   95.80  38.00-152.35   32
 66  ω     76.00 112.00   1.00    1.00    --   95.80  38.00-152.35   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1780703000
_diffrn_orient_matrix_UB_12      -0.0253908000
_diffrn_orient_matrix_UB_13      -0.0123982000
_diffrn_orient_matrix_UB_21      0.0778394000
_diffrn_orient_matrix_UB_22      0.0377691000
_diffrn_orient_matrix_UB_23      0.1659467000
_diffrn_orient_matrix_UB_31      0.0326283000
_diffrn_orient_matrix_UB_32      0.1674292000
_diffrn_orient_matrix_UB_33      0.0149213000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3063
_reflns_number_total             3149
_reflns_odcompleteness_completeness 99.61
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.037
_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)+(0.0642P)²+0.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.31556(5) 0.92963(5) 0.61222(4) 0.01752(14) Uani 1 1 d . . . . .
S2 S 0.32152(5) 0.85477(5) 0.78206(4) 0.01515(14) Uani 1 1 d . . . . .
O1 O 0.42274(18) 0.57341(15) 0.69055(14) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.67716(17) 0.74847(16) 1.04958(14) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.41251(17) 0.73100(15) 1.00725(14) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.0903(2) 0.6404(2) 0.4261(2) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.031461 0.641401 0.479385 0.022 Uiso 1 1 calc R . . . .
C2 C 0.0316(2) 0.5168(2) 0.3076(2) 0.0195(4) Uani 1 1 d . . . . .
H2 H -0.067105 0.435323 0.281953 0.023 Uiso 1 1 calc R . . . .
C3 C 0.1176(2) 0.5117(2) 0.22551(19) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.2644(2) 0.6353(2) 0.26581(19) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.322989 0.634457 0.212352 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3252(2) 0.7606(2) 0.38511(19) 0.0197(4) Uani 1 1 d . . . . .
H5 H 0.423975 0.842186 0.411000 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2378(2) 0.7635(2) 0.46545(18) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.0508(3) 0.3753(2) 0.0979(2) 0.0252(4) Uani 1 1 d . . . . .
H7A H 0.051426 0.288909 0.130435 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.122263 0.391159 0.052311 0.038 Uiso 1 1 calc GR . . . .
H7C H -0.064004 0.358793 0.029576 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.6549(2) 0.7752(2) 0.70271(18) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.6925(2) 0.7116(2) 0.59761(18) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.627974 0.612520 0.537517 0.022 Uiso 1 1 calc R . . . .
C10 C 0.8290(2) 0.8009(2) 0.58587(19) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.856404 0.761794 0.516391 0.026 Uiso 1 1 calc R . . . .
C11 C 0.9256(2) 0.9491(2) 0.6774(2) 0.0222(4) Uani 1 1 d . . . . .
H11 H 1.017487 1.006924 0.668603 0.027 Uiso 1 1 calc R . . . .
C12 C 0.8873(2) 1.0120(2) 0.7818(2) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.952201 1.110885 0.842248 0.023 Uiso 1 1 calc R . . . .
C13 C 0.7496(2) 0.9234(2) 0.79325(18) 0.0149(3) Uani 1 1 d . . . . .
C14 C 0.6846(2) 0.9673(2) 0.89696(18) 0.0158(3) Uani 1 1 d . . . . .
H14 H 0.729865 1.058618 0.969306 0.019 Uiso 1 1 calc R . . . .
C15 C 0.5258(2) 0.82668(19) 0.85619(18) 0.0144(3) Uani 1 1 d . . . . .
C16 C 0.5204(2) 0.7028(2) 0.73805(18) 0.0156(3) Uani 1 1 d . . . . .
C17 C 0.5297(2) 0.76519(19) 0.97971(18) 0.0158(3) Uani 1 1 d . . . . .
C18 C 0.6906(3) 0.6840(3) 1.1660(2) 0.0296(5) Uani 1 1 d . . . . .
H18A H 0.600007 0.586906 1.127830 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.681788 0.749037 1.238673 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.798962 0.673362 1.208284 0.044 Uiso 1 1 calc GR . . . .


_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
S1 S2 2.0391(6) . ?
S1 C6 1.7841(18) . ?
S2 C15 1.8452(18) . ?
O1 C16 1.205(2) . ?
O2 C17 1.332(2) . ?
O2 C18 1.452(2) . ?
O3 C17 1.207(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(3) . ?
C1 C6 1.394(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(3) . ?
C3 C4 1.390(3) . ?
C3 C7 1.503(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(2) . ?
C8 C13 1.392(2) . ?
C8 C16 1.471(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(2) . ?
C13 C14 1.509(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.549(2) . ?
C15 C16 1.564(2) . ?
C15 C17 1.520(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C6 S1 S2 105.01(6) . . ?
C15 S2 S1 103.59(6) . . ?
C17 O2 C18 115.04(15) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.83(17) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.47(17) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C7 120.07(18) . . ?
C4 C3 C2 118.10(17) . . ?
C4 C3 C7 121.84(17) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.08(17) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.95(17) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 S1 122.17(14) . . ?
C5 C6 S1 118.21(14) . . ?
C5 C6 C1 119.58(17) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C16 127.87(16) . . ?
C13 C8 C9 121.91(17) . . ?
C13 C8 C16 110.21(15) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.80(17) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.56(17) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.36(18) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.34(17) . . ?
C13 C12 H12 120.8 . . ?
C8 C13 C14 112.38(15) . . ?
C12 C13 C8 120.02(16) . . ?
C12 C13 C14 127.60(16) . . ?
C13 C14 H14 127.7 . . ?
C13 C14 C15 104.68(13) . . ?
C15 C14 H14 127.7 . . ?
C14 C15 S2 114.40(12) . . ?
C14 C15 C16 105.29(13) . . ?
C16 C15 S2 109.03(11) . . ?
C17 C15 S2 104.42(11) . . ?
C17 C15 C14 115.33(14) . . ?
C17 C15 C16 108.19(14) . . ?
O1 C16 C8 129.08(16) . . ?
O1 C16 C15 123.86(16) . . ?
C8 C16 C15 107.05(14) . . ?
O2 C17 C15 110.76(14) . . ?
O3 C17 O2 124.66(16) . . ?
O3 C17 C15 124.53(16) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.208
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# 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_exp_1142
_database_code_depnum_ccdc_archive 'CCDC 1975997'
loop_
_audit_author_name
_audit_author_address
'Wenchao Gao Wenchao'
;taiyuan university of technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 Br O3 S2'
_chemical_formula_sum            'C30 H27 Br O3 S2'
_chemical_formula_weight         579.54
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.8898(2)
_cell_length_b                   6.76170(10)
_cell_length_c                   24.8099(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2150(10)
_cell_angle_gamma                90
_cell_volume                     3916.95(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    52225
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2620
_cell_measurement_theta_min      3.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96928
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  22.00   1.00    1.00    --    0.00  82.00 150.00   54
  2  ω    -68.00 -33.00   1.00    1.00    --    0.00 -19.00-180.00   35
  3  ω     -7.00  18.00   1.00    1.00    --    0.00 -38.00 150.00   25
  4  ω    -88.00 -56.00   1.00    1.00    --    0.00 -57.00 -60.00   32
  5  ω    -19.00  88.00   1.00    1.00    --    0.00  38.00  60.00  107
  6  ω     37.00  88.00   1.00    1.00    --    0.00  82.00 150.00   51
  7  ω      1.00  88.00   1.00    1.00    --    0.00  38.00-180.00   87
  8  ω    -87.00 -22.00   1.00    1.00    --    0.00 -38.00 150.00   65
  9  ω     -3.00  24.00   1.00    1.00    --    0.00 -19.00-180.00   27
 10  ω    -29.00  17.00   1.00    1.00    --    0.00 -57.00 -60.00   46
 11  ω    -32.00  84.00   1.00    1.00    --    0.00  82.00 -60.00  116
 12  ω     59.00  87.00   1.00    1.00    --    0.00  57.00   0.00   28
 13  ω    -22.00  29.00   1.00    1.00    --    0.00  57.00   0.00   51
 14  ω    129.00 185.00   1.00    1.00    --   95.80  74.00  17.31   56
 15  ω     66.00  92.00   1.00    1.00    --   95.80  74.00  17.31   26
 16  ω     71.00  96.00   1.00    1.00    --   95.80  60.00-161.05   25
 17  ω     69.00 185.00   1.00    1.00    --   95.80  67.00  33.12  116
 18  ω     65.00 181.00   1.00    1.00    --   95.80  77.00 -45.32  116
 19  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  -3.51   25
 20  ω     71.00 127.00   1.00    1.00    --   95.80  61.00 167.44   56
 21  ω     71.00 185.00   1.00    1.00    --   95.80  61.00 150.00  114
 22  ω     32.00 128.00   1.00    1.00    --   95.80 -82.00   0.00   96
 23  ω     21.00 127.00   1.00    1.00    --   95.80 -82.00-150.00  106
 24  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 25  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 26  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 27  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 28  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 29  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 30  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 31  ω     70.00 110.00   1.00    1.00    --   95.80  64.00 -52.05   40
 32  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 33  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-120.00   26
 34  ω     71.00 184.00   1.00    1.00    --   95.80  61.00  68.49  113
 35  ω    157.00 183.00   1.00    1.00    --   95.80  77.00  83.39   26
 36  ω     99.00 185.00   1.00    1.00    --   95.80  82.00 -60.00   86
 37  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -60.00   25
 38  ω     64.00  90.00   1.00    1.00    --   95.80  79.00 107.76   26
 39  ω     65.00  92.00   1.00    1.00    --   95.80  77.00 120.00   27
 40  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 41  ω    135.00 183.00   1.00    1.00    --   95.80  80.00 -78.49   48
 42  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 43  ω     75.00 137.00   1.00    1.00    --   95.80  45.00  30.00   62
 44  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 45  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 46  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 47  ω    151.00 176.00   1.00    1.00    --   95.80  82.00   0.00   25
 48  ω     71.00 183.00   1.00    1.00    --   95.80  61.00  90.00  112
 49  ω     66.00  91.00   1.00    1.00    --   95.80  74.00 -96.87   25
 50  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -60.00   26
 51  ω     65.00 146.00   1.00    1.00    --   95.80  77.00 -30.00   81
 52  ω     76.00 175.00   1.00    1.00    --   95.80  45.00-150.00   99
 53  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 54  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-120.00   26
 55  ω     64.00  90.00   1.00    1.00    --   95.80  80.00 -78.49   26
 56  ω     54.00 119.00   1.00    1.00    --   95.80 -82.00  90.00   65
 57  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 58  ω      6.00 120.00   1.00    1.00    --   95.80 -61.00   0.00  114
 59  ω     65.00 178.00   1.00    1.00    --   95.80  76.00 107.21  113
 60  ω    142.00 168.00   1.00    1.00    --   95.80  60.00-161.05   26
 61  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  83.39   25
 62  ω     73.00 185.00   1.00    1.00    --   95.80  53.00 -97.19  112
 63  ω     73.00  99.00   1.00    1.00    --   95.80  61.00-150.00   26
 64  ω     53.00 112.00   1.00    1.00    --   95.80 -82.00 -90.00   59
 65  ω     75.00 178.00   1.00    1.00    --   95.80  45.00-116.77  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028465000
_diffrn_orient_matrix_UB_12      0.0494494000
_diffrn_orient_matrix_UB_13      -0.0611253000
_diffrn_orient_matrix_UB_21      0.0654589000
_diffrn_orient_matrix_UB_22      -0.0243399000
_diffrn_orient_matrix_UB_23      0.0091523000
_diffrn_orient_matrix_UB_31      -0.0078358000
_diffrn_orient_matrix_UB_32      -0.2210669000
_diffrn_orient_matrix_UB_33      -0.0147014000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                13005
_reflns_number_total             13531
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 5406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13531
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.042
_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)+(0.0585P)²+1.9138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C25(H25), C27(H27), C53(H53), C55(H55), C57(H57), C83(H83),
 C86(H86), C88(H88)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C47(H47A,H47B), C52(H52A,H52B),
 C54(H54A,H54B), C56(H56A,H56B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C77(H77A,H77B), C82(H82A,H82B), C84(H84A,H84B), C85(H85A,H85B), C87(H87A,
 H87B), C89(H89A,H89B), C90(H90A,H90B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C39(H39), C40(H40),
  C42(H42), C43(H43), C45(H45), C62(H62), C63(H63), C64(H64), C65(H65),
 C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br1 Br -0.09396(2) 0.79848(11) 0.22376(2) 0.03822(16) Uani 1 1 d . . . . .
S1 S 0.11189(4) 0.16541(17) 0.24693(4) 0.0166(2) Uani 1 1 d . . . . .
S2 S 0.18883(4) 0.28627(17) 0.24266(4) 0.0155(2) Uani 1 1 d . . . . .
O1 O 0.15436(13) 0.5676(5) 0.13211(12) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.22970(14) 0.8312(6) 0.21942(15) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.27209(12) 0.5703(5) 0.26931(12) 0.0193(6) Uani 1 1 d . . . . .
C1 C -0.01491(17) 0.1498(7) 0.11067(16) 0.0177(8) Uani 1 1 d . . . . .
C2 C -0.07455(18) 0.1917(8) 0.09614(19) 0.0255(10) Uani 1 1 d . . . . .
H2 H -0.092974 0.244085 0.122402 0.031 Uiso 1 1 calc R . . . .
C3 C -0.10494(19) 0.1559(9) 0.0441(2) 0.0290(11) Uani 1 1 d . . . . .
H3 H -0.143889 0.184437 0.035174 0.035 Uiso 1 1 calc R . . . .
C4 C -0.0782(2) 0.0764(8) 0.00366(19) 0.0275(11) Uani 1 1 d . . . . .
H4 H -0.099630 0.049219 -0.031424 0.033 Uiso 1 1 calc R . . . .
C5 C -0.0203(2) 0.0386(8) 0.01593(18) 0.0240(10) Uani 1 1 d . . . . .
H5 H -0.002788 -0.011842 -0.011215 0.029 Uiso 1 1 calc R . . . .
C6 C 0.01291(18) 0.0756(7) 0.06934(17) 0.0177(9) Uani 1 1 d . . . . .
C7 C 0.07247(18) 0.0411(7) 0.08359(16) 0.0183(9) Uani 1 1 d . . . . .
H7 H 0.091380 0.000484 0.056363 0.022 Uiso 1 1 calc R . . . .
C8 C 0.10303(18) 0.0654(7) 0.13606(17) 0.0185(9) Uani 1 1 d . . . . .
H8 H 0.141930 0.036048 0.144880 0.022 Uiso 1 1 calc R . . . .
C9 C 0.07478(17) 0.1363(7) 0.17713(16) 0.0148(8) Uani 1 1 d . . . . .
C10 C 0.01754(17) 0.1788(7) 0.16457(16) 0.0171(8) Uani 1 1 d . . . . .
H10 H -0.000170 0.227208 0.191836 0.021 Uiso 1 1 calc R . . . .
C11 C 0.07584(16) 0.6527(7) 0.23458(15) 0.0138(8) Uani 1 1 d . . . . .
C12 C 0.02455(18) 0.7016(7) 0.24916(17) 0.0205(9) Uani 1 1 d . . . . .
H12 H 0.022444 0.721290 0.285777 0.025 Uiso 1 1 calc R . . . .
C13 C -0.02351(17) 0.7197(7) 0.20667(18) 0.0216(10) Uani 1 1 d . . . . .
C14 C -0.02227(18) 0.6922(7) 0.15082(17) 0.0214(9) Uani 1 1 d . . . . .
H14 H -0.055344 0.706151 0.123546 0.026 Uiso 1 1 calc R . . . .
C15 C 0.02929(17) 0.6438(7) 0.13739(16) 0.0166(8) Uani 1 1 d . . . . .
H15 H 0.031544 0.623260 0.100851 0.020 Uiso 1 1 calc R . . . .
C16 C 0.07784(17) 0.6264(6) 0.17957(16) 0.0139(8) Uani 1 1 d . . . . .
C17 C 0.13643(17) 0.5808(7) 0.17423(16) 0.0157(8) Uani 1 1 d . . . . .
C18 C 0.17252(17) 0.5529(7) 0.23320(16) 0.0166(9) Uani 1 1 d . . . . .
C19 C 0.13411(17) 0.6310(7) 0.27175(15) 0.0160(8) Uani 1 1 d . . . . .
H19A H 0.133047 0.537685 0.301222 0.019 Uiso 1 1 calc R . . . .
H19B H 0.147992 0.757208 0.287781 0.019 Uiso 1 1 calc R . . . .
C20 C 0.22783(17) 0.6693(7) 0.23963(17) 0.0207(9) Uani 1 1 d . . . . .
C21 C 0.33090(16) 0.6492(7) 0.27940(17) 0.0179(9) Uani 1 1 d . . . . .
C22 C 0.3511(2) 0.6717(10) 0.2262(2) 0.0383(14) Uani 1 1 d . . . . .
H22A H 0.328642 0.771956 0.203324 0.046 Uiso 1 1 calc R . . . .
H22B H 0.346501 0.547700 0.206016 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4148(2) 0.7320(11) 0.2397(2) 0.0458(17) Uani 1 1 d . . . . .
H23 H 0.428896 0.745584 0.205515 0.055 Uiso 1 1 calc R . . . .
C24 C 0.4496(2) 0.5719(12) 0.2768(3) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.445024 0.445662 0.257832 0.077 Uiso 1 1 calc R . . . .
H24B H 0.489886 0.606352 0.284559 0.077 Uiso 1 1 calc R . . . .
C25 C 0.4289(2) 0.5550(10) 0.3307(3) 0.0486(16) Uani 1 1 d . . . . .
H25 H 0.451375 0.454333 0.354332 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4345(2) 0.7506(9) 0.3602(2) 0.0400(14) Uani 1 1 d . . . . .
H26A H 0.474464 0.789651 0.369439 0.048 Uiso 1 1 calc R . . . .
H26B H 0.420915 0.738245 0.394217 0.048 Uiso 1 1 calc R . . . .
C27 C 0.39988(19) 0.9071(8) 0.32386(19) 0.0265(11) Uani 1 1 d . . . . .
H27 H 0.404090 1.034011 0.343384 0.032 Uiso 1 1 calc R . . . .
C28 C 0.33597(18) 0.8465(8) 0.31051(19) 0.0240(10) Uani 1 1 d . . . . .
H28A H 0.322067 0.832255 0.344314 0.029 Uiso 1 1 calc R . . . .
H28B H 0.313263 0.946949 0.287945 0.029 Uiso 1 1 calc R . . . .
C29 C 0.4205(2) 0.9282(9) 0.2704(2) 0.0332(12) Uani 1 1 d . . . . .
H29A H 0.460296 0.969885 0.278376 0.040 Uiso 1 1 calc R . . . .
H29B H 0.398120 1.028570 0.247561 0.040 Uiso 1 1 calc R . . . .
C30 C 0.3649(2) 0.4943(9) 0.3167(2) 0.0396(14) Uani 1 1 d . . . . .
H30A H 0.360745 0.366793 0.298378 0.048 Uiso 1 1 calc R . . . .
H30B H 0.350590 0.482945 0.350362 0.048 Uiso 1 1 calc R . . . .
Br2 Br 0.44368(2) 0.19912(11) 0.47690(2) 0.04161(18) Uani 1 1 d . . . . .
S3 S 0.15029(4) -0.19917(16) 0.41404(4) 0.0146(2) Uani 1 1 d . . . . .
S4 S 0.22652(4) -0.33363(17) 0.41501(4) 0.0167(2) Uani 1 1 d . . . . .
O4 O 0.06684(11) 0.0808(5) 0.40268(11) 0.0164(6) Uani 1 1 d . . . . .
O5 O 0.11084(12) 0.3482(5) 0.37535(11) 0.0190(6) Uani 1 1 d . . . . .
O6 O 0.16194(12) 0.1465(5) 0.51185(11) 0.0213(7) Uani 1 1 d . . . . .
C31 C 0.32247(18) -0.3804(7) 0.59502(17) 0.0210(9) Uani 1 1 d . . . . .
C32 C 0.3544(2) -0.4064(8) 0.64933(19) 0.0295(12) Uani 1 1 d . . . . .
H32 H 0.335320 -0.434421 0.677455 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4131(2) -0.3911(9) 0.6615(2) 0.0325(12) Uani 1 1 d . . . . .
H33 H 0.433453 -0.408558 0.697476 0.039 Uiso 1 1 calc R . . . .
C34 C 0.44232(19) -0.3489(9) 0.6189(2) 0.0291(11) Uani 1 1 d . . . . .
H34 H 0.482012 -0.337287 0.627191 0.035 Uiso 1 1 calc R . . . .
C35 C 0.41289(18) -0.3248(8) 0.56576(19) 0.0239(9) Uani 1 1 d . . . . .
H35 H 0.432814 -0.296770 0.538270 0.029 Uiso 1 1 calc R . . . .
C36 C 0.35231(17) -0.3420(7) 0.55194(17) 0.0179(8) Uani 1 1 d . . . . .
C37 C 0.32083(16) -0.3243(7) 0.49749(17) 0.0180(8) Uani 1 1 d . . . . .
H37 H 0.339853 -0.299326 0.469138 0.022 Uiso 1 1 calc R . . . .
C38 C 0.26232(17) -0.3434(7) 0.48572(16) 0.0154(8) Uani 1 1 d . . . . .
C39 C 0.23231(18) -0.3779(7) 0.52834(17) 0.0202(9) Uani 1 1 d . . . . .
H39 H 0.192628 -0.389549 0.520130 0.024 Uiso 1 1 calc R . . . .
C40 C 0.26203(18) -0.3937(7) 0.58137(17) 0.0215(10) Uani 1 1 d . . . . .
H40 H 0.242121 -0.413733 0.609322 0.026 Uiso 1 1 calc R . . . .
C41 C 0.25297(16) 0.1430(7) 0.48447(16) 0.0147(8) Uani 1 1 d . . . . .
C42 C 0.29350(17) 0.1628(7) 0.53340(16) 0.0178(8) Uani 1 1 d . . . . .
H42 H 0.282391 0.165684 0.567123 0.021 Uiso 1 1 calc R . . . .
C43 C 0.35073(17) 0.1781(8) 0.53100(17) 0.0214(9) Uani 1 1 d . . . . .
H43 H 0.378807 0.188777 0.563146 0.026 Uiso 1 1 calc R . . . .
C44 C 0.36570(17) 0.1771(7) 0.47906(18) 0.0201(9) Uani 1 1 d . . . . .
C45 C 0.32532(17) 0.1581(7) 0.43031(16) 0.0179(8) Uani 1 1 d . . . . .
H45 H 0.336242 0.157086 0.396490 0.021 Uiso 1 1 calc R . . . .
C46 C 0.26794(16) 0.1407(6) 0.43317(15) 0.0136(8) Uani 1 1 d . . . . .
C47 C 0.21594(16) 0.1242(6) 0.38698(15) 0.0142(8) Uani 1 1 d . . . . .
H47A H 0.221139 0.021922 0.361063 0.017 Uiso 1 1 calc R . . . .
H47B H 0.208193 0.248690 0.367389 0.017 Uiso 1 1 calc R . . . .
C48 C 0.16729(16) 0.0705(7) 0.41578(16) 0.0146(8) Uani 1 1 d . . . . .
C49 C 0.19052(17) 0.1242(7) 0.47752(16) 0.0163(9) Uani 1 1 d . . . . .
C50 C 0.11195(16) 0.1830(7) 0.39463(15) 0.0147(8) Uani 1 1 d . . . . .
C51 C 0.00963(16) 0.1729(7) 0.39526(16) 0.0159(8) Uani 1 1 d . . . . .
C52 C -0.01518(17) 0.2226(7) 0.33511(16) 0.0188(9) Uani 1 1 d . . . . .
H52A H -0.015312 0.105875 0.312358 0.023 Uiso 1 1 calc R . . . .
H52B H 0.007826 0.323603 0.322418 0.023 Uiso 1 1 calc R . . . .
C53 C -0.07681(17) 0.2980(9) 0.33085(18) 0.0253(10) Uani 1 1 d . . . . .
H53 H -0.093636 0.331989 0.292445 0.030 Uiso 1 1 calc R . . . .
C54 C -0.11316(18) 0.1380(9) 0.35063(19) 0.0285(11) Uani 1 1 d . . . . .
H54A H -0.114413 0.021094 0.327752 0.034 Uiso 1 1 calc R . . . .
H54B H -0.152025 0.185614 0.347452 0.034 Uiso 1 1 calc R . . . .
C55 C -0.08728(19) 0.0853(8) 0.4110(2) 0.0264(11) Uani 1 1 d . . . . .
H55 H -0.110197 -0.018103 0.423659 0.032 Uiso 1 1 calc R . . . .
C56 C -0.08617(19) 0.2714(8) 0.44670(19) 0.0260(10) Uani 1 1 d . . . . .
H56A H -0.124874 0.319960 0.443970 0.031 Uiso 1 1 calc R . . . .
H56B H -0.070344 0.239280 0.484996 0.031 Uiso 1 1 calc R . . . .
C57 C -0.04963(18) 0.4314(7) 0.42720(18) 0.0212(10) Uani 1 1 d . . . . .
H57 H -0.049120 0.549985 0.449995 0.025 Uiso 1 1 calc R . . . .
C58 C 0.01189(17) 0.3562(7) 0.43169(16) 0.0173(9) Uani 1 1 d . . . . .
H58A H 0.035089 0.457926 0.419585 0.021 Uiso 1 1 calc R . . . .
H58B H 0.028852 0.323121 0.469679 0.021 Uiso 1 1 calc R . . . .
C59 C -0.02581(18) 0.0122(7) 0.41506(19) 0.0215(9) Uani 1 1 d . . . . .
H59A H -0.008914 -0.021931 0.452984 0.026 Uiso 1 1 calc R . . . .
H59B H -0.026060 -0.105468 0.392634 0.026 Uiso 1 1 calc R . . . .
C60 C -0.07494(19) 0.4823(7) 0.36700(18) 0.0234(10) Uani 1 1 d . . . . .
H60A H -0.051792 0.583392 0.354564 0.028 Uiso 1 1 calc R . . . .
H60B H -0.113365 0.534162 0.363719 0.028 Uiso 1 1 calc R . . . .
Br3 Br 0.22255(2) 0.66228(11) 0.87000(2) 0.03983(16) Uani 1 1 d . . . . .
S5 S 0.43944(4) 0.14242(17) 0.91513(4) 0.0177(2) Uani 1 1 d . . . . .
S6 S 0.51517(4) 0.27300(16) 0.91210(4) 0.0156(2) Uani 1 1 d . . . . .
O7 O 0.49595(13) 0.6127(5) 0.81256(12) 0.0244(7) Uani 1 1 d . . . . .
O8 O 0.55737(12) 0.8212(5) 0.94636(13) 0.0232(7) Uani 1 1 d . . . . .
O9 O 0.59937(12) 0.5445(5) 0.92161(12) 0.0200(6) Uani 1 1 d . . . . .
C61 C 0.33539(18) 0.1008(7) 0.73793(17) 0.0191(9) Uani 1 1 d . . . . .
C62 C 0.30154(19) 0.0813(8) 0.68422(18) 0.0276(11) Uani 1 1 d . . . . .
H62 H 0.319168 0.056668 0.654870 0.033 Uiso 1 1 calc R . . . .
C63 C 0.2430(2) 0.0980(9) 0.67462(19) 0.0312(12) Uani 1 1 d . . . . .
H63 H 0.221157 0.085924 0.638997 0.037 Uiso 1 1 calc R . . . .
C64 C 0.21624(19) 0.1337(10) 0.7193(2) 0.0344(13) Uani 1 1 d . . . . .
H64 H 0.176588 0.145443 0.712810 0.041 Uiso 1 1 calc R . . . .
C65 C 0.24766(18) 0.1511(9) 0.77154(18) 0.0271(11) Uani 1 1 d . . . . .
H65 H 0.229147 0.174830 0.800321 0.033 Uiso 1 1 calc R . . . .
C66 C 0.30804(17) 0.1337(7) 0.78293(17) 0.0186(9) Uani 1 1 d . . . . .
C67 C 0.34192(17) 0.1491(7) 0.83659(16) 0.0180(8) Uani 1 1 d . . . . .
H67 H 0.324569 0.170932 0.866272 0.022 Uiso 1 1 calc R . . . .
C68 C 0.40060(17) 0.1321(7) 0.84538(16) 0.0160(8) Uani 1 1 d . . . . .
C69 C 0.42778(18) 0.0997(7) 0.80092(17) 0.0213(10) Uani 1 1 d . . . . .
H69 H 0.467418 0.087793 0.807313 0.026 Uiso 1 1 calc R . . . .
C70 C 0.39598(18) 0.0858(8) 0.74879(18) 0.0226(10) Uani 1 1 d . . . . .
H70 H 0.414255 0.066127 0.719643 0.027 Uiso 1 1 calc R . . . .
C71 C 0.40897(17) 0.6175(6) 0.84795(16) 0.0146(8) Uani 1 1 d . . . . .
C72 C 0.36534(17) 0.6379(7) 0.80164(16) 0.0178(9) Uani 1 1 d . . . . .
H72 H 0.373580 0.641543 0.766660 0.021 Uiso 1 1 calc R . . . .
C73 C 0.30964(18) 0.6527(8) 0.80804(17) 0.0220(9) Uani 1 1 d . . . . .
H73 H 0.279560 0.665128 0.777576 0.026 Uiso 1 1 calc R . . . .
C74 C 0.29929(17) 0.6486(8) 0.86218(18) 0.0214(9) Uani 1 1 d . . . . .
C75 C 0.34295(17) 0.6316(7) 0.90866(17) 0.0183(9) Uani 1 1 d . . . . .
H75 H 0.335188 0.630921 0.943843 0.022 Uiso 1 1 calc R . . . .
C76 C 0.39879(16) 0.6157(6) 0.90091(16) 0.0138(8) Uani 1 1 d . . . . .
C77 C 0.45356(16) 0.5988(6) 0.94368(15) 0.0140(8) Uani 1 1 d . . . . .
H77A H 0.450447 0.497274 0.970518 0.017 Uiso 1 1 calc R . . . .
H77B H 0.463043 0.723477 0.962746 0.017 Uiso 1 1 calc R . . . .
C78 C 0.49893(17) 0.5426(7) 0.91065(16) 0.0155(8) Uani 1 1 d . . . . .
C79 C 0.47092(18) 0.5961(7) 0.84984(16) 0.0167(9) Uani 1 1 d . . . . .
C80 C 0.55512(16) 0.6535(7) 0.92872(15) 0.0164(8) Uani 1 1 d . . . . .
C81 C 0.65839(16) 0.6206(7) 0.93539(17) 0.0166(9) Uani 1 1 d . . . . .
C82 C 0.66515(18) 0.8034(8) 0.90106(17) 0.0243(10) Uani 1 1 d . . . . .
H82A H 0.641935 0.911008 0.910147 0.029 Uiso 1 1 calc R . . . .
H82B H 0.652747 0.774027 0.862084 0.029 Uiso 1 1 calc R . . . .
C83 C 0.72865(19) 0.8625(8) 0.9141(2) 0.0289(11) Uani 1 1 d . . . . .
H83 H 0.734034 0.980045 0.892704 0.035 Uiso 1 1 calc R . . . .
C84 C 0.7473(2) 0.9079(8) 0.9753(2) 0.0307(11) Uani 1 1 d . . . . .
H84A H 0.724255 1.014970 0.985021 0.037 Uiso 1 1 calc R . . . .
H84B H 0.787037 0.949677 0.983589 0.037 Uiso 1 1 calc R . . . .
C85 C 0.7653(2) 0.6920(9) 0.8995(2) 0.0359(13) Uani 1 1 d . . . . .
H85A H 0.754045 0.663083 0.860387 0.043 Uiso 1 1 calc R . . . .
H85B H 0.805306 0.730196 0.907578 0.043 Uiso 1 1 calc R . . . .
C86 C 0.7571(2) 0.5083(8) 0.9328(2) 0.0334(12) Uani 1 1 d . . . . .
H86 H 0.779948 0.398860 0.923070 0.040 Uiso 1 1 calc R . . . .
C87 C 0.69358(19) 0.4508(8) 0.9204(2) 0.0286(11) Uani 1 1 d . . . . .
H87A H 0.681104 0.419919 0.881489 0.034 Uiso 1 1 calc R . . . .
H87B H 0.688089 0.334213 0.941430 0.034 Uiso 1 1 calc R . . . .
C88 C 0.74033(18) 0.7244(8) 1.00925(19) 0.0278(11) Uani 1 1 d . . . . .
H88 H 0.752728 0.754804 1.048589 0.033 Uiso 1 1 calc R . . . .
C89 C 0.7759(2) 0.5539(9) 0.9944(2) 0.0355(12) Uani 1 1 d . . . . .
H89A H 0.770695 0.437838 1.015816 0.043 Uiso 1 1 calc R . . . .
H89B H 0.816148 0.589168 1.003096 0.043 Uiso 1 1 calc R . . . .
C90 C 0.67653(17) 0.6648(8) 0.99672(16) 0.0229(9) Uani 1 1 d . . . . .
H90A H 0.671057 0.548719 1.018000 0.027 Uiso 1 1 calc R . . . .
H90B H 0.653529 0.771581 1.006631 0.027 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 C13 1.897(4) . ?
S1 S2 2.0349(14) . ?
S1 C9 1.782(4) . ?
S2 C18 1.849(5) . ?
O1 C17 1.214(5) . ?
O2 C20 1.209(6) . ?
O3 C20 1.334(5) . ?
O3 C21 1.474(5) . ?
C1 C2 1.422(6) . ?
C1 C6 1.426(6) . ?
C1 C10 1.410(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.415(6) . ?
C6 C7 1.411(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(6) . ?
C9 C10 1.367(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 C16 1.387(5) . ?
C11 C19 1.506(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
C13 C14 1.405(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(6) . ?
C16 C17 1.466(5) . ?
C17 C18 1.545(5) . ?
C18 C19 1.551(5) . ?
C18 C20 1.517(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.508(6) . ?
C21 C28 1.533(7) . ?
C21 C30 1.515(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.541(7) . ?
C23 H23 0.9800 . ?
C23 C24 1.546(10) . ?
C23 C29 1.522(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.524(10) . ?
C25 H25 0.9800 . ?
C25 C26 1.504(9) . ?
C25 C30 1.550(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(8) . ?
C27 H27 0.9800 . ?
C27 C28 1.547(6) . ?
C27 C29 1.516(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Br2 C44 1.881(4) . ?
S3 S4 2.0311(14) . ?
S3 C48 1.867(5) . ?
S4 C38 1.783(4) . ?
O4 C50 1.330(5) . ?
O4 C51 1.478(5) . ?
O5 C50 1.213(5) . ?
O6 C49 1.208(5) . ?
C31 C32 1.412(6) . ?
C31 C36 1.428(6) . ?
C31 C40 1.414(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.412(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.420(6) . ?
C36 C37 1.405(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(5) . ?
C38 C39 1.417(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.361(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(5) . ?
C41 C46 1.393(5) . ?
C41 C49 1.470(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.408(6) . ?
C44 C45 1.384(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(5) . ?
C46 C47 1.506(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.531(5) . ?
C48 C49 1.558(5) . ?
C48 C50 1.519(5) . ?
C51 C52 1.522(5) . ?
C51 C58 1.528(6) . ?
C51 C59 1.522(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.540(6) . ?
C53 H53 0.9800 . ?
C53 C54 1.531(7) . ?
C53 C60 1.530(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.536(7) . ?
C55 H55 0.9800 . ?
C55 C56 1.536(7) . ?
C55 C59 1.532(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.531(6) . ?
C57 H57 0.9800 . ?
C57 C58 1.537(5) . ?
C57 C60 1.527(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
Br3 C74 1.886(4) . ?
S5 S6 2.0287(14) . ?
S5 C68 1.783(4) . ?
S6 C78 1.863(5) . ?
O7 C79 1.208(5) . ?
O8 C80 1.212(6) . ?
O9 C80 1.331(5) . ?
O9 C81 1.472(5) . ?
C61 C62 1.411(6) . ?
C61 C66 1.425(6) . ?
C61 C70 1.419(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.412(6) . ?
C64 H64 0.9300 . ?
C64 C65 1.359(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.415(6) . ?
C66 C67 1.408(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(5) . ?
C68 C69 1.410(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.358(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(6) . ?
C71 C76 1.386(5) . ?
C71 C79 1.478(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.377(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.417(6) . ?
C74 C75 1.386(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.391(5) . ?
C76 C77 1.505(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.538(5) . ?
C78 C79 1.558(5) . ?
C78 C80 1.520(6) . ?
C81 C82 1.529(6) . ?
C81 C87 1.515(6) . ?
C81 C90 1.521(6) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.535(6) . ?
C83 H83 0.9800 . ?
C83 C84 1.521(7) . ?
C83 C85 1.536(7) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C88 1.528(7) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.528(8) . ?
C86 H86 0.9800 . ?
C86 C87 1.533(6) . ?
C86 C89 1.530(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88 0.9800 . ?
C88 C89 1.522(7) . ?
C88 C90 1.543(6) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?

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
C9 S1 S2 105.24(13) . . ?
C18 S2 S1 103.28(14) . . ?
C20 O3 C21 121.9(3) . . ?
C2 C1 C6 118.8(4) . . ?
C10 C1 C2 122.2(4) . . ?
C10 C1 C6 119.0(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.7(4) . . ?
C7 C6 C1 118.5(4) . . ?
C7 C6 C5 122.8(4) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 S1 121.4(3) . . ?
C10 C9 S1 117.8(3) . . ?
C10 C9 C8 120.8(4) . . ?
C1 C10 H10 119.7 . . ?
C9 C10 C1 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C19 128.0(4) . . ?
C16 C11 C12 120.2(4) . . ?
C16 C11 C19 111.7(3) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.1(4) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 Br1 119.0(3) . . ?
C12 C13 C14 123.4(4) . . ?
C14 C13 Br1 117.6(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 122.1(4) . . ?
C11 C16 C17 110.4(3) . . ?
C15 C16 C17 127.5(4) . . ?
O1 C17 C16 127.7(4) . . ?
O1 C17 C18 125.3(4) . . ?
C16 C17 C18 107.0(3) . . ?
C17 C18 S2 107.5(3) . . ?
C17 C18 C19 105.0(3) . . ?
C19 C18 S2 112.9(3) . . ?
C20 C18 S2 109.7(3) . . ?
C20 C18 C17 109.6(3) . . ?
C20 C18 C19 112.0(4) . . ?
C11 C19 C18 104.3(3) . . ?
C11 C19 H19A 110.9 . . ?
C11 C19 H19B 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
O2 C20 O3 126.1(4) . . ?
O2 C20 C18 122.3(4) . . ?
O3 C20 C18 111.6(4) . . ?
O3 C21 C22 111.0(3) . . ?
O3 C21 C28 111.8(3) . . ?
O3 C21 C30 102.9(4) . . ?
C22 C21 C28 110.3(4) . . ?
C22 C21 C30 112.0(4) . . ?
C30 C21 C28 108.6(4) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C21 C22 C23 108.7(4) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C22 C23 H23 109.9 . . ?
C22 C23 C24 109.0(5) . . ?
C24 C23 H23 109.9 . . ?
C29 C23 C22 108.7(5) . . ?
C29 C23 H23 109.9 . . ?
C29 C23 C24 109.3(5) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C23 110.1(5) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25 109.8 . . ?
C24 C25 C30 108.0(5) . . ?
C26 C25 C24 110.4(5) . . ?
C26 C25 H25 109.8 . . ?
C26 C25 C30 108.9(5) . . ?
C30 C25 H25 109.8 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(4) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27 109.3 . . ?
C26 C27 C28 109.4(4) . . ?
C28 C27 H27 109.3 . . ?
C29 C27 C26 110.3(4) . . ?
C29 C27 H27 109.3 . . ?
C29 C27 C28 109.1(4) . . ?
C21 C28 C27 107.9(4) . . ?
C21 C28 H28A 110.1 . . ?
C21 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C23 C29 H29A 109.6 . . ?
C23 C29 H29B 109.6 . . ?
C27 C29 C23 110.2(4) . . ?
C27 C29 H29A 109.6 . . ?
C27 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C21 C30 C25 109.3(4) . . ?
C21 C30 H30A 109.8 . . ?
C21 C30 H30B 109.8 . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C48 S3 S4 104.29(13) . . ?
C38 S4 S3 105.70(13) . . ?
C50 O4 C51 121.3(3) . . ?
C32 C31 C36 118.8(4) . . ?
C32 C31 C40 122.6(4) . . ?
C40 C31 C36 118.6(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 118.6(4) . . ?
C37 C36 C31 119.0(4) . . ?
C37 C36 C35 122.4(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 S4 117.4(3) . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 S4 121.8(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C31 C40 H40 119.2 . . ?
C39 C40 C31 121.6(4) . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C46 122.2(4) . . ?
C42 C41 C49 127.8(3) . . ?
C46 C41 C49 110.0(3) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.9(4) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 Br2 118.1(3) . . ?
C45 C44 Br2 119.6(3) . . ?
C45 C44 C43 122.3(4) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.3(4) . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C47 111.5(3) . . ?
C45 C46 C41 119.4(4) . . ?
C45 C46 C47 129.1(3) . . ?
C46 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C46 C47 C48 104.4(3) . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47A 110.9 . . ?
C48 C47 H47B 110.9 . . ?
C47 C48 S3 113.8(3) . . ?
C47 C48 C49 104.8(3) . . ?
C49 C48 S3 106.3(3) . . ?
C50 C48 S3 108.2(3) . . ?
C50 C48 C47 114.3(3) . . ?
C50 C48 C49 109.0(3) . . ?
O6 C49 C41 128.1(4) . . ?
O6 C49 C48 125.8(4) . . ?
C41 C49 C48 106.1(3) . . ?
O4 C50 C48 111.2(4) . . ?
O5 C50 O4 125.9(4) . . ?
O5 C50 C48 122.8(4) . . ?
O4 C51 C52 111.9(3) . . ?
O4 C51 C58 110.6(3) . . ?
O4 C51 C59 102.8(3) . . ?
C52 C51 C58 111.0(4) . . ?
C59 C51 C52 110.2(3) . . ?
C59 C51 C58 109.9(3) . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
C51 C52 C53 108.0(3) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C52 C53 H53 109.5 . . ?
C54 C53 C52 110.1(4) . . ?
C54 C53 H53 109.5 . . ?
C60 C53 C52 108.7(4) . . ?
C60 C53 H53 109.5 . . ?
C60 C53 C54 109.6(4) . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C53 C54 C55 109.7(4) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55 110.0 . . ?
C54 C55 C56 109.0(4) . . ?
C56 C55 H55 110.0 . . ?
C59 C55 C54 108.8(4) . . ?
C59 C55 H55 110.0 . . ?
C59 C55 C56 109.1(4) . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 C55 109.7(3) . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C56 C57 H57 109.5 . . ?
C56 C57 C58 110.1(4) . . ?
C58 C57 H57 109.5 . . ?
C60 C57 C56 109.5(4) . . ?
C60 C57 H57 109.5 . . ?
C60 C57 C58 108.7(3) . . ?
C51 C58 C57 108.2(3) . . ?
C51 C58 H58A 110.1 . . ?
C51 C58 H58B 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C51 C59 C55 109.8(4) . . ?
C51 C59 H59A 109.7 . . ?
C51 C59 H59B 109.7 . . ?
C55 C59 H59A 109.7 . . ?
C55 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C53 C60 H60A 109.6 . . ?
C53 C60 H60B 109.6 . . ?
C57 C60 C53 110.2(4) . . ?
C57 C60 H60A 109.6 . . ?
C57 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C68 S5 S6 105.43(14) . . ?
C78 S6 S5 104.06(13) . . ?
C80 O9 C81 121.6(4) . . ?
C62 C61 C66 119.2(4) . . ?
C62 C61 C70 122.0(4) . . ?
C70 C61 C66 118.7(4) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(4) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.9(4) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.2(4) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 C61 118.3(4) . . ?
C67 C66 C61 119.0(4) . . ?
C67 C66 C65 122.7(4) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(4) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 S5 117.0(3) . . ?
C67 C68 C69 120.7(4) . . ?
C69 C68 S5 122.3(3) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.9(4) . . ?
C70 C69 H69 120.1 . . ?
C61 C70 H70 119.4 . . ?
C69 C70 C61 121.2(4) . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C76 122.4(4) . . ?
C72 C71 C79 127.5(4) . . ?
C76 C71 C79 110.1(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.2(4) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 120.8 . . ?
C72 C73 C74 118.3(4) . . ?
C74 C73 H73 120.8 . . ?
C73 C74 Br3 117.7(3) . . ?
C75 C74 Br3 119.7(3) . . ?
C75 C74 C73 122.6(4) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.8(4) . . ?
C76 C75 H75 121.1 . . ?
C71 C76 C75 119.7(4) . . ?
C71 C76 C77 111.6(3) . . ?
C75 C76 C77 128.7(3) . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
C76 C77 C78 104.4(3) . . ?
H77A C77 H77B 108.9 . . ?
C78 C77 H77A 110.9 . . ?
C78 C77 H77B 110.9 . . ?
C77 C78 S6 113.5(3) . . ?
C77 C78 C79 104.6(3) . . ?
C79 C78 S6 106.9(3) . . ?
C80 C78 S6 108.0(3) . . ?
C80 C78 C77 113.5(3) . . ?
C80 C78 C79 110.0(3) . . ?
O7 C79 C71 128.4(4) . . ?
O7 C79 C78 125.6(4) . . ?
C71 C79 C78 106.0(3) . . ?
O8 C80 O9 126.2(4) . . ?
O8 C80 C78 122.5(4) . . ?
O9 C80 C78 111.4(4) . . ?
O9 C81 C82 111.3(3) . . ?
O9 C81 C87 103.4(4) . . ?
O9 C81 C90 110.9(3) . . ?
C87 C81 C82 110.2(4) . . ?
C87 C81 C90 109.8(4) . . ?
C90 C81 C82 110.9(4) . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
C81 C82 C83 108.0(4) . . ?
H82A C82 H82B 108.4 . . ?
C83 C82 H82A 110.1 . . ?
C83 C82 H82B 110.1 . . ?
C82 C83 H83 109.5 . . ?
C82 C83 C85 110.0(4) . . ?
C84 C83 C82 109.3(4) . . ?
C84 C83 H83 109.5 . . ?
C84 C83 C85 109.1(4) . . ?
C85 C83 H83 109.5 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C88 110.0(4) . . ?
H84A C84 H84B 108.2 . . ?
C88 C84 H84A 109.7 . . ?
C88 C84 H84B 109.7 . . ?
C83 C85 H85A 109.7 . . ?
C83 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C86 C85 C83 109.7(4) . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
C85 C86 H86 109.8 . . ?
C85 C86 C87 109.3(4) . . ?
C85 C86 C89 109.4(5) . . ?
C87 C86 H86 109.8 . . ?
C89 C86 H86 109.8 . . ?
C89 C86 C87 108.8(4) . . ?
C81 C87 C86 109.6(4) . . ?
C81 C87 H87A 109.8 . . ?
C81 C87 H87B 109.8 . . ?
C86 C87 H87A 109.8 . . ?
C86 C87 H87B 109.8 . . ?
H87A C87 H87B 108.2 . . ?
C84 C88 H88 109.4 . . ?
C84 C88 C90 108.6(4) . . ?
C89 C88 C84 110.5(4) . . ?
C89 C88 H88 109.4 . . ?
C89 C88 C90 109.4(4) . . ?
C90 C88 H88 109.4 . . ?
C86 C89 H89A 109.8 . . ?
C86 C89 H89B 109.8 . . ?
C88 C89 C86 109.5(4) . . ?
C88 C89 H89A 109.8 . . ?
C88 C89 H89B 109.8 . . ?
H89A C89 H89B 108.2 . . ?
C81 C90 C88 108.2(3) . . ?
C81 C90 H90A 110.1 . . ?
C81 C90 H90B 110.1 . . ?
C88 C90 H90A 110.1 . . ?
C88 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.880
_oxdiff_exptl_absorpt_empirical_full_min 0.582
