# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_lxx-px-2
_database_code_depnum_ccdc_archive 'CCDC 1975226'
loop_
_audit_author_name
_audit_author_address
lixiaoxiao
;Southwest Minzu University
China
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Br Cl2 N O2 S3'
_chemical_formula_sum            'C29 H26 Br Cl2 N O2 S3'
_chemical_formula_weight         667.50
_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'
Cl Cl 0.3639 0.7018 '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'
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                   9.7363(5)
_cell_length_b                   16.8934(10)
_cell_length_c                   18.6738(12)
_cell_angle_alpha                80.069(5)
_cell_angle_beta                 82.469(5)
_cell_angle_gamma                80.338(5)
_cell_volume                     2966.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8688
_cell_measurement_temperature    295.6(4)
_cell_measurement_theta_max      71.6110
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.880
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.6(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -2.00   1.00    1.63    --  -36.04 125.00   0.00   87
  2  ω    -55.00  33.00   1.00    1.63    --  -36.04  38.00  30.00   88
  3  ω   -103.00 -19.00   1.00    1.63    --  -36.04 -57.00-150.00   84
  4  ω    -53.00  31.00   1.00    1.63    --  -36.04  57.00 150.00   84
  5  ω   -107.00  -7.00   1.00    1.63    --  -36.04 -19.00-150.00  100
  6  ω      1.00  75.00   1.00    1.63    --   36.04 -99.00-180.00   74
  7  ω     23.00  89.00   1.00    1.63    --   36.04-125.00 -30.00   66
  8  ω     36.00 113.00   1.00    6.50    --  106.21-111.00-180.00   77
  9  ω     39.00 124.00   1.00    6.50    --  106.21 -61.00  90.00   85
 10  ω     36.00 113.00   1.00    6.50    --  106.21-111.00  90.00   77
 11  ω     36.00 128.00   1.00    6.50    --  106.21 -30.00 120.00   92
 12  ω     36.00 113.00   1.00    6.50    --  106.21-111.00   0.00   77
 13  ω     89.00 175.00   1.00    6.50    --  106.21  45.00  90.00   86
 14  ω     36.00 128.00   1.00    6.50    --  106.21 -30.00-150.00   92
 15  ω     38.00 124.00   1.00    6.50    --  106.21 -45.00 -60.00   86
 16  ω     36.00 128.00   1.00    6.50    --  106.21 -30.00  30.00   92
 17  ω     39.00 136.00   1.00    6.50    --  106.21-152.00 -49.00   97
 18  ω     39.00 124.00   1.00    6.50    --  106.21 -61.00 -30.00   85
 19  ω     39.00 133.00   1.00    6.50    --  106.21 -77.00-150.00   94
 20  ω     68.00 177.00   1.00    6.50    --  106.21  15.00  30.00  109
 21  ω   -104.00  -9.00   1.00    1.63    --  -36.04 -77.00  60.00   95
 22  ω   -105.00 -17.00   1.00    1.63    --  -36.04 -38.00  90.00   88
 23  ω    -55.00  33.00   1.00    1.63    --  -36.04  38.00 -90.00   88
 24  ω      9.00 104.00   1.00    1.63    --   36.04  77.00 -90.00   95
 25  ω      9.00 104.00   1.00    1.63    --   36.04  77.00-180.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318910000
_diffrn_orient_matrix_UB_12      0.0280839000
_diffrn_orient_matrix_UB_13      0.0754555000
_diffrn_orient_matrix_UB_21      -0.0590896000
_diffrn_orient_matrix_UB_22      0.0856579000
_diffrn_orient_matrix_UB_23      -0.0365342000
_diffrn_orient_matrix_UB_31      -0.1467695000
_diffrn_orient_matrix_UB_32      -0.0252771000
_diffrn_orient_matrix_UB_33      0.0080527000
_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                8385
_reflns_number_total             10598
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.040
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.038
_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)+(0.1177P)²+2.6699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2125
_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.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00R(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C012(H01F,H01G), C014(H01A,H01B), C01A(H01H,H01I), C01H(H01Q,
 H01R), C01Z(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00M(H00M), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U),
 C00X(H00X), C013(H013), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01J), C01C(H01K), C01D(H01L), C01E(H01E), C01F(H01O),
 C01G(H01P), C01J(H01S), C01M(H01M), C01N(H01N), C01O(H01T), C01P(H01U),
 C01Q(H01V), C01R(H01W), C01T(H01X), C01U(H01Y), C01V(H01Z), C020(H020),
 C021(H021), C023(H023)
2.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F)
;
_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
Br01 Br 1.46797(8) 0.41835(5) 0.21813(5) 0.1089(3) Uani 1 1 d . . . . .
Br02 Br 0.72764(11) 1.21053(5) 0.17832(5) 0.1231(4) Uani 1 1 d . . . . .
S03 S 0.44269(11) 0.79088(5) 0.18512(6) 0.0487(2) Uani 1 1 d . . . . .
S04 S 0.88564(12) 0.76148(6) 0.36643(6) 0.0534(3) Uani 1 1 d . . . . .
S005 S 0.72228(13) 0.55135(7) 0.37907(8) 0.0679(3) Uani 1 1 d . . . . .
S006 S 0.14067(15) 0.99062(7) 0.13850(7) 0.0694(3) Uani 1 1 d . . . . .
S007 S 0.40418(16) 0.99908(9) 0.37305(7) 0.0716(4) Uani 1 1 d . . . . .
Cl08 Cl 0.20843(17) 0.68442(10) 0.58492(9) 0.0916(5) Uani 1 1 d . . . . .
S009 S 0.8476(2) 0.55778(8) 0.12004(8) 0.0943(6) Uani 1 1 d . . . . .
Cl0A Cl 1.2050(2) 0.22021(12) 0.21369(11) 0.1127(6) Uani 1 1 d . . . . .
Cl0B Cl -0.1265(2) 0.76151(13) -0.01421(12) 0.1145(6) Uani 1 1 d . . . . .
Cl0C Cl 0.0232(3) 0.89462(14) 0.65712(12) 0.1434(10) Uani 1 1 d . . . . .
O00D O 0.8156(4) 0.80457(19) 0.30548(17) 0.0688(9) Uani 1 1 d . . . . .
O00E O 0.3664(4) 0.76472(18) 0.25327(17) 0.0650(8) Uani 1 1 d . . . . .
O00F O 0.5907(4) 0.7817(2) 0.1802(2) 0.0774(11) Uani 1 1 d . . . . .
N00G N 0.3864(4) 0.88731(19) 0.16299(17) 0.0464(7) Uani 1 1 d . . . . .
N00H N 0.9031(4) 0.6646(2) 0.35976(19) 0.0501(8) Uani 1 1 d . . . . .
O00I O 1.0201(4) 0.7773(2) 0.3765(2) 0.0792(11) Uani 1 1 d . . . . .
C00J C 0.6317(5) 0.7975(2) 0.4438(2) 0.0524(9) Uani 1 1 d . . . . .
H00J H 0.5947 0.8064 0.3992 0.063 Uiso 1 1 calc R . . . .
C00K C 0.8005(4) 0.6360(2) 0.3230(2) 0.0502(9) Uani 1 1 d . . . . .
H00K H 0.7255 0.6813 0.3117 0.060 Uiso 1 1 calc R . . . .
C00L C 1.1131(4) 0.5594(2) 0.3595(2) 0.0480(9) Uani 1 1 d . . . . .
C00M C 0.5839(5) 0.5790(2) 0.5110(3) 0.0543(10) Uani 1 1 d . . . . .
H00M H 0.6620 0.5476 0.5306 0.065 Uiso 1 1 calc R . . . .
C00N C 0.7740(4) 0.7763(2) 0.4470(2) 0.0462(8) Uani 1 1 d . . . . .
C00O C 0.5830(4) 0.5983(2) 0.4363(2) 0.0503(9) Uani 1 1 d . . . . .
C00P C 0.8287(5) 0.7646(3) 0.5128(2) 0.0542(10) Uani 1 1 d . . . . .
H00P H 0.9248 0.7510 0.5149 0.065 Uiso 1 1 calc R . . . .
C00Q C 1.2102(5) 0.5991(3) 0.3117(3) 0.0587(10) Uani 1 1 d . . . . .
H00Q H 1.2038 0.6551 0.3079 0.070 Uiso 1 1 calc R . . . .
C00R C 0.2560(4) 0.9248(3) 0.2007(2) 0.0494(9) Uani 1 1 d . . . . .
H00R H 0.2057 0.8812 0.2274 0.059 Uiso 1 1 calc R . . . .
C00S C 0.5445(5) 0.8055(3) 0.5078(3) 0.0605(11) Uani 1 1 d . . . . .
H00S H 0.4484 0.8197 0.5057 0.073 Uiso 1 1 calc R . . . .
C00T C 0.2833(5) 0.9723(2) 0.4492(2) 0.0524(9) Uani 1 1 d . . . . .
C00U C 0.4677(5) 0.6455(3) 0.4078(2) 0.0558(10) Uani 1 1 d . . . . .
H00U H 0.4671 0.6589 0.3574 0.067 Uiso 1 1 calc R . . . .
C00V C 0.9987(5) 0.6072(3) 0.4047(2) 0.0591(10) Uani 1 1 d . . . . .
H00A H 0.9458 0.5697 0.4378 0.071 Uiso 1 1 calc R . . . .
H00B H 1.0412 0.6367 0.4339 0.071 Uiso 1 1 calc R . . . .
C00W C 0.3997(5) 0.7372(2) 0.1199(2) 0.0496(9) Uani 1 1 d . . . . .
C00X C 0.4688(5) 0.6063(3) 0.5572(2) 0.0570(10) Uani 1 1 d . . . . .
H00X H 0.4693 0.5936 0.6076 0.068 Uiso 1 1 calc R . . . .
C00Y C 0.9445(6) 0.4628(3) 0.1509(2) 0.0598(11) Uani 1 1 d . . . . .
C00Z C 0.0742(5) 0.9199(3) 0.0975(2) 0.0556(10) Uani 1 1 d . . . . .
C010 C 0.3548(5) 0.6518(3) 0.5275(3) 0.0569(10) Uani 1 1 d . . . . .
C011 C 0.5275(5) 1.0004(3) 0.1199(2) 0.0555(10) Uani 1 1 d . . . . .
C012 C 0.2795(5) 0.9776(3) 0.2553(2) 0.0581(11) Uani 1 1 d . . . . .
H01F H 0.3120 1.0266 0.2285 0.070 Uiso 1 1 calc R . . . .
H01G H 0.1906 0.9936 0.2830 0.070 Uiso 1 1 calc R . . . .
C013 C 0.3531(5) 0.6732(3) 0.4532(3) 0.0606(11) Uani 1 1 d . . . . .
H013 H 0.2758 0.7058 0.4338 0.073 Uiso 1 1 calc R . . . .
C014 C 0.8681(5) 0.6074(3) 0.2517(2) 0.0552(10) Uani 1 1 d . . . . .
H01A H 0.9212 0.6484 0.2241 0.066 Uiso 1 1 calc R . . . .
H01B H 0.9335 0.5581 0.2631 0.066 Uiso 1 1 calc R . . . .
C015 C 0.1116(5) 0.9151(3) 0.0238(2) 0.0576(10) Uani 1 1 d . . . . .
H015 H 0.1782 0.9451 -0.0028 0.069 Uiso 1 1 calc R . . . .
C016 C 0.7396(6) 0.7734(3) 0.5759(3) 0.0631(12) Uani 1 1 d . . . . .
H016 H 0.7770 0.7660 0.6203 0.076 Uiso 1 1 calc R . . . .
C017 C 1.1225(5) 0.4766(3) 0.3637(3) 0.0617(11) Uani 1 1 d . . . . .
H017 H 1.0584 0.4488 0.3953 0.074 Uiso 1 1 calc R . . . .
C018 C 0.2661(5) 0.7181(3) 0.1251(3) 0.0597(11) Uani 1 1 d . . . . .
H018 H 0.1981 0.7363 0.1608 0.072 Uiso 1 1 calc R . . . .
C019 C 1.3144(5) 0.5581(3) 0.2700(3) 0.0642(11) Uani 1 1 d . . . . .
H019 H 1.3794 0.5855 0.2387 0.077 Uiso 1 1 calc R . . . .
C01A C 0.4610(5) 0.9332(3) 0.1006(2) 0.0589(11) Uani 1 1 d . . . . .
H01H H 0.3958 0.9568 0.0648 0.071 Uiso 1 1 calc R . . . .
H01I H 0.5335 0.8959 0.0778 0.071 Uiso 1 1 calc R . . . .
C01B C 0.6383(5) 0.9839(3) 0.1620(3) 0.0690(13) Uani 1 1 d . . . . .
H01J H 0.6734 0.9301 0.1785 0.083 Uiso 1 1 calc R . . . .
C01C C -0.0243(5) 0.8741(3) 0.1363(2) 0.0656(13) Uani 1 1 d . . . . .
H01K H -0.0494 0.8769 0.1857 0.079 Uiso 1 1 calc R . . . .
C01D C 0.0499(5) 0.8658(3) -0.0100(2) 0.0634(11) Uani 1 1 d . . . . .
H01L H 0.0747 0.8621 -0.0593 0.076 Uiso 1 1 calc R . . . .
C01E C 1.2281(6) 0.4341(3) 0.3207(3) 0.0709(13) Uani 1 1 d . . . . .
H01E H 1.2342 0.3782 0.3231 0.085 Uiso 1 1 calc R . . . .
C01F C 0.1841(5) 0.9236(3) 0.4500(3) 0.0629(11) Uani 1 1 d . . . . .
H01O H 0.1717 0.9055 0.4073 0.076 Uiso 1 1 calc R . . . .
C01G C 0.5014(6) 0.7091(3) 0.0687(3) 0.0707(13) Uani 1 1 d . . . . .
H01P H 0.5919 0.7212 0.0658 0.085 Uiso 1 1 calc R . . . .
C01H C 0.3838(5) 0.9360(3) 0.3079(2) 0.0633(11) Uani 1 1 d . . . . .
H01Q H 0.4738 0.9217 0.2805 0.076 Uiso 1 1 calc R . . . .
H01R H 0.3530 0.8861 0.3338 0.076 Uiso 1 1 calc R . . . .
C01I C 0.5972(6) 0.7928(2) 0.5745(3) 0.0605(11) Uani 1 1 d . . . . .
C01J C 0.2965(6) 1.0015(3) 0.5127(3) 0.0641(12) Uani 1 1 d . . . . .
H01S H 0.3609 1.0366 0.5120 0.077 Uiso 1 1 calc R . . . .
C01L C 1.1043(6) 0.3141(3) 0.1889(3) 0.0687(13) Uani 1 1 d . . . . .
C01M C 0.8961(6) 0.4069(3) 0.2064(3) 0.0703(13) Uani 1 1 d . . . . .
H01M H 0.8078 0.4191 0.2312 0.084 Uiso 1 1 calc R . . . .
C01N C 0.9767(6) 0.3321(3) 0.2262(3) 0.0707(13) Uani 1 1 d . . . . .
H01N H 0.9436 0.2949 0.2646 0.085 Uiso 1 1 calc R . . . .
C01O C -0.0854(5) 0.8251(4) 0.1031(3) 0.0772(15) Uani 1 1 d . . . . .
H01T H -0.1510 0.7941 0.1295 0.093 Uiso 1 1 calc R . . . .
C01P C 0.4780(6) 1.0816(3) 0.0957(3) 0.0716(13) Uani 1 1 d . . . . .
H01U H 0.4039 1.0944 0.0669 0.086 Uiso 1 1 calc R . . . .
C01Q C 0.1048(6) 0.9019(3) 0.5123(3) 0.0736(13) Uani 1 1 d . . . . .
H01V H 0.0377 0.8686 0.5122 0.088 Uiso 1 1 calc R . . . .
C01R C 0.6986(6) 1.0457(4) 0.1803(4) 0.0791(15) Uani 1 1 d . . . . .
H01W H 0.7729 1.0339 0.2089 0.095 Uiso 1 1 calc R . . . .
C01S C 0.3338(7) 0.6441(3) 0.0248(3) 0.0775(15) Uani 1 1 d . . . . .
C01T C 0.2341(6) 0.6726(3) 0.0776(3) 0.0694(13) Uani 1 1 d . . . . .
H01X H 0.1435 0.6606 0.0809 0.083 Uiso 1 1 calc R . . . .
C01U C 0.2168(7) 0.9795(4) 0.5757(3) 0.0811(16) Uani 1 1 d . . . . .
H01Y H 0.2261 0.9988 0.6183 0.097 Uiso 1 1 calc R . . . .
C01V C 0.5365(8) 1.1433(3) 0.1135(4) 0.0868(19) Uani 1 1 d . . . . .
H01Z H 0.5019 1.1973 0.0973 0.104 Uiso 1 1 calc R . . . .
C01W C 0.1200(6) 0.9271(4) 0.5752(3) 0.0840(18) Uani 1 1 d . . . . .
C01X C -0.0478(5) 0.8224(3) 0.0298(3) 0.0673(12) Uani 1 1 d . . . . .
C01Z C 0.7654(6) 0.5910(3) 0.2045(3) 0.0736(15) Uani 1 1 d . . . . .
H01C H 0.6996 0.6402 0.1931 0.088 Uiso 1 1 calc R . . . .
H01D H 0.7127 0.5496 0.2318 0.088 Uiso 1 1 calc R . . . .
C020 C 0.4677(8) 0.6627(4) 0.0215(3) 0.092(2) Uani 1 1 d . . . . .
H020 H 0.5366 0.6435 -0.0133 0.111 Uiso 1 1 calc R . . . .
C021 C 1.0743(8) 0.4427(4) 0.1148(4) 0.098(2) Uani 1 1 d . . . . .
H021 H 1.1101 0.4800 0.0774 0.118 Uiso 1 1 calc R . . . .
C022 C 0.5009(7) 0.7985(4) 0.6435(3) 0.0873(18) Uani 1 1 d . . . . .
H02A H 0.4080 0.8212 0.6315 0.131 Uiso 1 1 calc GR . . . .
H02B H 0.5332 0.8328 0.6717 0.131 Uiso 1 1 calc GR . . . .
H02C H 0.4997 0.7453 0.6714 0.131 Uiso 1 1 calc GR . . . .
C023 C 1.1522(7) 0.3677(4) 0.1334(4) 0.104(2) Uani 1 1 d . . . . .
H023 H 1.2387 0.3541 0.1074 0.125 Uiso 1 1 calc R . . . .
C024 C 0.2962(11) 0.5930(5) -0.0279(4) 0.124(3) Uani 1 1 d . . . . .
H02D H 0.1976 0.5902 -0.0199 0.185 Uiso 1 1 calc GR . . . .
H02E H 0.3477 0.5391 -0.0194 0.185 Uiso 1 1 calc GR . . . .
H02F H 0.3198 0.6175 -0.0773 0.185 Uiso 1 1 calc GR . . . .
C2 C 1.3214(5) 0.4753(3) 0.2754(3) 0.0639(12) Uani 1 1 d . . . . .
C3 C 0.6451(7) 1.1246(3) 0.1549(3) 0.0812(17) 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
Br01 C2 1.898(5) . ?
Br02 C3 1.910(6) . ?
S03 O00E 1.426(4) . ?
S03 O00F 1.416(4) . ?
S03 N00G 1.629(3) . ?
S03 C00W 1.768(4) . ?
S04 O00D 1.429(4) . ?
S04 N00H 1.641(3) . ?
S04 O00I 1.422(4) . ?
S04 C00N 1.765(4) . ?
S005 C00K 1.834(4) . ?
S005 C00O 1.778(5) . ?
S006 C00R 1.823(4) . ?
S006 C00Z 1.771(5) . ?
S007 C00T 1.769(5) . ?
S007 C01H 1.800(5) . ?
Cl08 C010 1.738(5) . ?
S009 C00Y 1.764(5) . ?
S009 C01Z 1.807(6) . ?
Cl0A C01L 1.742(5) . ?
Cl0B C01X 1.744(6) . ?
Cl0C C01W 1.742(6) . ?
N00G C00R 1.469(5) . ?
N00G C01A 1.464(5) . ?
N00H C00K 1.469(5) . ?
N00H C00V 1.460(6) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.378(6) . ?
C00J C00S 1.385(7) . ?
C00K H00K 0.9800 . ?
C00K C014 1.525(6) . ?
C00L C00Q 1.387(6) . ?
C00L C00V 1.514(6) . ?
C00L C017 1.375(6) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.379(6) . ?
C00M C00X 1.386(7) . ?
C00N C00P 1.373(6) . ?
C00O C00U 1.374(6) . ?
C00P H00P 0.9300 . ?
C00P C016 1.384(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C019 1.363(7) . ?
C00R H00R 0.9800 . ?
C00R C012 1.526(6) . ?
C00S H00S 0.9300 . ?
C00S C01I 1.379(7) . ?
C00T C01F 1.368(6) . ?
C00T C01J 1.390(6) . ?
C00U H00U 0.9300 . ?
C00U C013 1.377(7) . ?
C00V H00A 0.9700 . ?
C00V H00B 0.9700 . ?
C00W C018 1.379(6) . ?
C00W C01G 1.367(7) . ?
C00X H00X 0.9300 . ?
C00X C010 1.363(7) . ?
C00Y C01M 1.369(7) . ?
C00Y C021 1.370(8) . ?
C00Z C015 1.390(6) . ?
C00Z C01C 1.384(7) . ?
C010 C013 1.375(7) . ?
C011 C01A 1.512(7) . ?
C011 C01B 1.380(8) . ?
C011 C01P 1.393(6) . ?
C012 H01F 0.9700 . ?
C012 H01G 0.9700 . ?
C012 C01H 1.507(6) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01Z 1.504(6) . ?
C015 H015 0.9300 . ?
C015 C01D 1.379(7) . ?
C016 H016 0.9300 . ?
C016 C01I 1.373(8) . ?
C017 H017 0.9300 . ?
C017 C01E 1.397(8) . ?
C018 H018 0.9300 . ?
C018 C01T 1.364(7) . ?
C019 H019 0.9300 . ?
C019 C2 1.375(7) . ?
C01A H01H 0.9700 . ?
C01A H01I 0.9700 . ?
C01B H01J 0.9300 . ?
C01B C01R 1.391(8) . ?
C01C H01K 0.9300 . ?
C01C C01O 1.364(8) . ?
C01D H01L 0.9300 . ?
C01D C01X 1.361(7) . ?
C01E H01E 0.9300 . ?
C01E C2 1.354(8) . ?
C01F H01O 0.9300 . ?
C01F C01Q 1.341(8) . ?
C01G H01P 0.9300 . ?
C01G C020 1.378(8) . ?
C01H H01Q 0.9700 . ?
C01H H01R 0.9700 . ?
C01I C022 1.497(7) . ?
C01J H01S 0.9300 . ?
C01J C01U 1.352(8) . ?
C01L C01N 1.357(7) . ?
C01L C023 1.342(9) . ?
C01M H01M 0.9300 . ?
C01M C01N 1.389(7) . ?
C01N H01N 0.9300 . ?
C01O H01T 0.9300 . ?
C01O C01X 1.377(8) . ?
C01P H01U 0.9300 . ?
C01P C01V 1.375(9) . ?
C01Q H01V 0.9300 . ?
C01Q C01W 1.352(9) . ?
C01R H01W 0.9300 . ?
C01R C3 1.374(9) . ?
C01S C01T 1.379(8) . ?
C01S C020 1.382(9) . ?
C01S C024 1.531(7) . ?
C01T H01X 0.9300 . ?
C01U H01Y 0.9300 . ?
C01U C01W 1.399(10) . ?
C01V H01Z 0.9300 . ?
C01V C3 1.354(10) . ?
C01Z H01C 0.9700 . ?
C01Z H01D 0.9700 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C023 1.376(10) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H023 0.9300 . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 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
O00E S03 N00G 106.58(18) . . ?
O00E S03 C00W 107.4(2) . . ?
O00F S03 O00E 119.1(2) . . ?
O00F S03 N00G 107.3(2) . . ?
O00F S03 C00W 107.1(2) . . ?
N00G S03 C00W 109.14(17) . . ?
O00D S04 N00H 106.50(18) . . ?
O00D S04 C00N 108.1(2) . . ?
N00H S04 C00N 107.13(18) . . ?
O00I S04 O00D 120.2(2) . . ?
O00I S04 N00H 106.6(2) . . ?
O00I S04 C00N 107.6(2) . . ?
C00O S005 C00K 104.73(18) . . ?
C00Z S006 C00R 102.42(19) . . ?
C00T S007 C01H 104.6(2) . . ?
C00Y S009 C01Z 102.5(2) . . ?
C00R N00G S03 120.2(3) . . ?
C01A N00G S03 118.5(3) . . ?
C01A N00G C00R 121.1(3) . . ?
C00K N00H S04 119.1(3) . . ?
C00V N00H S04 118.6(3) . . ?
C00V N00H C00K 120.8(3) . . ?
C00N C00J H00J 120.3 . . ?
C00N C00J C00S 119.3(4) . . ?
C00S C00J H00J 120.3 . . ?
S005 C00K H00K 108.5 . . ?
N00H C00K S005 112.9(3) . . ?
N00H C00K H00K 108.5 . . ?
N00H C00K C014 111.0(3) . . ?
C014 C00K S005 107.4(3) . . ?
C014 C00K H00K 108.5 . . ?
C00Q C00L C00V 120.1(4) . . ?
C017 C00L C00Q 118.5(4) . . ?
C017 C00L C00V 121.4(4) . . ?
C00O C00M H00M 119.8 . . ?
C00O C00M C00X 120.3(4) . . ?
C00X C00M H00M 119.8 . . ?
C00J C00N S04 119.8(3) . . ?
C00P C00N S04 120.0(3) . . ?
C00P C00N C00J 120.2(4) . . ?
C00M C00O S005 118.8(3) . . ?
C00U C00O S005 121.2(3) . . ?
C00U C00O C00M 119.5(4) . . ?
C00N C00P H00P 120.3 . . ?
C00N C00P C016 119.5(4) . . ?
C016 C00P H00P 120.3 . . ?
C00L C00Q H00Q 119.1 . . ?
C019 C00Q C00L 121.8(4) . . ?
C019 C00Q H00Q 119.1 . . ?
S006 C00R H00R 108.1 . . ?
N00G C00R S006 113.1(3) . . ?
N00G C00R H00R 108.1 . . ?
N00G C00R C012 113.6(4) . . ?
C012 C00R S006 105.5(3) . . ?
C012 C00R H00R 108.1 . . ?
C00J C00S H00S 119.3 . . ?
C01I C00S C00J 121.3(5) . . ?
C01I C00S H00S 119.3 . . ?
C01F C00T S007 124.8(4) . . ?
C01F C00T C01J 119.2(5) . . ?
C01J C00T S007 115.9(4) . . ?
C00O C00U H00U 119.7 . . ?
C00O C00U C013 120.6(4) . . ?
C013 C00U H00U 119.7 . . ?
N00H C00V C00L 112.6(3) . . ?
N00H C00V H00A 109.1 . . ?
N00H C00V H00B 109.1 . . ?
C00L C00V H00A 109.1 . . ?
C00L C00V H00B 109.1 . . ?
H00A C00V H00B 107.8 . . ?
C018 C00W S03 119.3(3) . . ?
C01G C00W S03 119.9(4) . . ?
C01G C00W C018 120.5(4) . . ?
C00M C00X H00X 120.5 . . ?
C010 C00X C00M 119.0(4) . . ?
C010 C00X H00X 120.5 . . ?
C01M C00Y S009 124.2(4) . . ?
C01M C00Y C021 118.1(5) . . ?
C021 C00Y S009 117.6(4) . . ?
C015 C00Z S006 119.9(4) . . ?
C01C C00Z S006 120.8(4) . . ?
C01C C00Z C015 119.1(5) . . ?
C00X C010 Cl08 119.4(4) . . ?
C00X C010 C013 121.5(4) . . ?
C013 C010 Cl08 119.1(4) . . ?
C01B C011 C01A 121.6(4) . . ?
C01B C011 C01P 117.7(5) . . ?
C01P C011 C01A 120.7(5) . . ?
C00R C012 H01F 108.8 . . ?
C00R C012 H01G 108.8 . . ?
H01F C012 H01G 107.7 . . ?
C01H C012 C00R 113.7(4) . . ?
C01H C012 H01F 108.8 . . ?
C01H C012 H01G 108.8 . . ?
C00U C013 H013 120.5 . . ?
C010 C013 C00U 119.0(4) . . ?
C010 C013 H013 120.5 . . ?
C00K C014 H01A 108.7 . . ?
C00K C014 H01B 108.7 . . ?
H01A C014 H01B 107.6 . . ?
C01Z C014 C00K 114.1(4) . . ?
C01Z C014 H01A 108.7 . . ?
C01Z C014 H01B 108.7 . . ?
C00Z C015 H015 120.0 . . ?
C01D C015 C00Z 120.1(5) . . ?
C01D C015 H015 120.0 . . ?
C00P C016 H016 119.3 . . ?
C01I C016 C00P 121.5(4) . . ?
C01I C016 H016 119.3 . . ?
C00L C017 H017 119.9 . . ?
C00L C017 C01E 120.2(4) . . ?
C01E C017 H017 119.9 . . ?
C00W C018 H018 120.1 . . ?
C01T C018 C00W 119.8(5) . . ?
C01T C018 H018 120.1 . . ?
C00Q C019 H019 120.8 . . ?
C00Q C019 C2 118.5(5) . . ?
C2 C019 H019 120.8 . . ?
N00G C01A C011 114.2(3) . . ?
N00G C01A H01H 108.7 . . ?
N00G C01A H01I 108.7 . . ?
C011 C01A H01H 108.7 . . ?
C011 C01A H01I 108.7 . . ?
H01H C01A H01I 107.6 . . ?
C011 C01B H01J 119.2 . . ?
C011 C01B C01R 121.6(5) . . ?
C01R C01B H01J 119.2 . . ?
C00Z C01C H01K 119.5 . . ?
C01O C01C C00Z 121.1(4) . . ?
C01O C01C H01K 119.5 . . ?
C015 C01D H01L 120.5 . . ?
C01X C01D C015 119.1(4) . . ?
C01X C01D H01L 120.5 . . ?
C017 C01E H01E 120.4 . . ?
C2 C01E C017 119.1(4) . . ?
C2 C01E H01E 120.4 . . ?
C00T C01F H01O 120.0 . . ?
C01Q C01F C00T 120.0(5) . . ?
C01Q C01F H01O 120.0 . . ?
C00W C01G H01P 120.5 . . ?
C00W C01G C020 119.0(5) . . ?
C020 C01G H01P 120.5 . . ?
S007 C01H H01Q 109.2 . . ?
S007 C01H H01R 109.2 . . ?
C012 C01H S007 112.3(3) . . ?
C012 C01H H01Q 109.2 . . ?
C012 C01H H01R 109.2 . . ?
H01Q C01H H01R 107.9 . . ?
C00S C01I C022 120.6(5) . . ?
C016 C01I C00S 118.2(4) . . ?
C016 C01I C022 121.2(5) . . ?
C00T C01J H01S 119.6 . . ?
C01U C01J C00T 120.8(5) . . ?
C01U C01J H01S 119.6 . . ?
C01N C01L Cl0A 119.1(4) . . ?
C023 C01L Cl0A 120.4(4) . . ?
C023 C01L C01N 120.5(5) . . ?
C00Y C01M H01M 119.5 . . ?
C00Y C01M C01N 121.0(5) . . ?
C01N C01M H01M 119.5 . . ?
C01L C01N C01M 119.2(5) . . ?
C01L C01N H01N 120.4 . . ?
C01M C01N H01N 120.4 . . ?
C01C C01O H01T 120.7 . . ?
C01C C01O C01X 118.6(5) . . ?
C01X C01O H01T 120.7 . . ?
C011 C01P H01U 119.3 . . ?
C01V C01P C011 121.3(6) . . ?
C01V C01P H01U 119.4 . . ?
C01F C01Q H01V 119.2 . . ?
C01F C01Q C01W 121.5(5) . . ?
C01W C01Q H01V 119.2 . . ?
C01B C01R H01W 121.0 . . ?
C3 C01R C01B 118.0(6) . . ?
C3 C01R H01W 121.0 . . ?
C01T C01S C020 118.0(5) . . ?
C01T C01S C024 120.5(6) . . ?
C020 C01S C024 121.5(6) . . ?
C018 C01T C01S 121.1(5) . . ?
C018 C01T H01X 119.4 . . ?
C01S C01T H01X 119.4 . . ?
C01J C01U H01Y 120.8 . . ?
C01J C01U C01W 118.4(5) . . ?
C01W C01U H01Y 120.8 . . ?
C01P C01V H01Z 120.4 . . ?
C3 C01V C01P 119.2(5) . . ?
C3 C01V H01Z 120.4 . . ?
C01Q C01W Cl0C 121.4(6) . . ?
C01Q C01W C01U 119.9(5) . . ?
C01U C01W Cl0C 118.6(5) . . ?
C01D C01X Cl0B 118.4(4) . . ?
C01D C01X C01O 122.1(5) . . ?
C01O C01X Cl0B 119.4(4) . . ?
S009 C01Z H01C 108.9 . . ?
S009 C01Z H01D 108.9 . . ?
C014 C01Z S009 113.3(4) . . ?
C014 C01Z H01C 108.9 . . ?
C014 C01Z H01D 108.9 . . ?
H01C C01Z H01D 107.7 . . ?
C01G C020 C01S 121.5(5) . . ?
C01G C020 H020 119.3 . . ?
C01S C020 H020 119.3 . . ?
C00Y C021 H021 119.7 . . ?
C00Y C021 C023 120.6(6) . . ?
C023 C021 H021 119.7 . . ?
C01I C022 H02A 109.5 . . ?
C01I C022 H02B 109.5 . . ?
C01I C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01L C023 C021 120.5(5) . . ?
C01L C023 H023 119.8 . . ?
C021 C023 H023 119.8 . . ?
C01S C024 H02D 109.5 . . ?
C01S C024 H02E 109.5 . . ?
C01S C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C019 C2 Br01 118.4(4) . . ?
C01E C2 Br01 119.8(4) . . ?
C01E C2 C019 121.9(5) . . ?
C01R C3 Br02 118.8(6) . . ?
C01V C3 Br02 119.0(5) . . ?
C01V C3 C01R 122.2(6) . . ?

_olex2_date_sample_data_collection 2019-05-20
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.012
_oxdiff_exptl_absorpt_empirical_full_min 0.582
