# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2034086'
loop_
_audit_author_name
_audit_author_address
'wang wenyao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Br2 N3 O3 S'
_chemical_formula_sum            'C36 H25 Br2 N3 O3 S'
_chemical_formula_weight         739.47
_chemical_absolute_configuration syn
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3636(9)
_cell_length_b                   11.3220(10)
_cell_length_c                   17.7474(15)
_cell_angle_alpha                80.786(2)
_cell_angle_beta                 73.318(2)
_cell_angle_gamma                89.103(2)
_cell_volume                     1968.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.435
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.8027.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5986
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34680
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                11482
_reflns_number_total             17915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.457
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 4191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.057(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         17915
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1401
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C52(H52), C50(H50), C49(H49), C13(H13), C14(H14), C16(H16),
 C17(H17), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C29(H29), C28(H28), C27(H27), C26(H26),
 C25(H25), C44(H44), C8(H8), C3(H3), C2(H2A), C6(H6), C5(H5), C65(H65),
 C64(H64), C63(H63), C62(H62), C61(H61), C41(H41), C42(H42), C38(H38), C39(H39)
2.c Fitted hexagon refined as free rotating group:
 C48(C53,C52,C51,C50,C49), C12(C13,C14,C15,C16,C17), C67(C68,C69,C70,C71,C72),
 C31(C32,C33,C34,C35,C36), C24(C29,C28,C27,C26,C25), C4(C3,C2,C1,C6,C5),
 C60(C65,C64,C63,C62,C61), C40(C41,C42,C37,C38,C39)
2.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O2(H2)
;
_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
Br2 Br 1.32342(7) 0.19487(7) 0.36714(5) 0.0569(3) Uani 1 1 d . . . . .
Br4 Br -0.32409(7) -0.36498(6) 0.62549(5) 0.0538(2) Uani 1 1 d . . . . .
Br1 Br 0.93923(14) 0.36238(14) -0.16682(7) 0.1093(5) Uani 1 1 d . . . . .
Br3 Br -0.07324(16) -0.37332(14) 1.13598(7) 0.1187(5) Uani 1 1 d . . . . .
S005 S 0.62556(15) 0.28132(13) 0.37846(10) 0.0298(4) Uani 1 1 d . . . . .
S006 S 0.37371(16) -0.26174(14) 0.60476(10) 0.0327(4) Uani 1 1 d . . . . .
O5 O 0.2818(4) -0.6001(4) 0.5114(3) 0.0330(10) Uani 1 1 d . . . . .
H5A H 0.338513 -0.644138 0.526566 0.049 Uiso 1 1 calc GR . . . .
O2 O 0.7270(4) -0.0991(4) 0.4796(3) 0.0349(11) Uani 1 1 d . . . . .
H2 H 0.649039 -0.121124 0.508587 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.4964(5) 0.2537(4) 0.5306(3) 0.0288(12) Uani 1 1 d . . . . .
O3 O 0.6580(5) 0.2808(5) 0.6438(3) 0.0491(13) Uani 1 1 d . . . . .
N4 N 0.5061(5) -0.2245(4) 0.4535(3) 0.0319(12) Uani 1 1 d . . . . .
C19 C 0.5812(6) 0.2061(5) 0.4762(4) 0.0278(14) Uani 1 1 d . . . . .
O4 O 0.2766(7) -0.2117(5) 0.7474(4) 0.0668(17) Uani 1 1 d . . . . .
N2 N 0.3248(6) 0.1866(5) 0.7240(4) 0.0396(14) Uani 1 1 d . . . . .
N5 N 0.6896(6) -0.2061(5) 0.2629(4) 0.0433(15) Uani 1 1 d . . . . .
N3 N 0.4410(6) 0.2421(5) 0.7263(4) 0.0396(14) Uani 1 1 d . . . . .
C22 C 0.4888(6) 0.1758(5) 0.6046(4) 0.0275(14) Uani 1 1 d . . . . .
C58 C 0.5180(6) -0.2719(6) 0.3804(4) 0.0319(15) Uani 1 1 d . . . . .
C18 C 0.6311(6) 0.0926(5) 0.5059(4) 0.0273(14) Uani 1 1 d . . . . .
C66 C 0.6609(7) -0.2779(6) 0.3312(4) 0.0325(15) Uani 1 1 d . . . . .
N6 N 0.5709(6) -0.1459(5) 0.2577(4) 0.0392(14) Uani 1 1 d . . . . .
O6 O 0.3508(5) -0.1472(5) 0.3335(4) 0.0584(16) Uani 1 1 d . . . . .
C56 C 0.4306(6) -0.3866(5) 0.4048(4) 0.0305(15) Uani 1 1 d . . . . .
C47 C 0.2775(6) -0.4894(5) 0.5409(4) 0.0288(14) Uani 1 1 d . . . . .
C48 C 0.1307(3) -0.4550(3) 0.5588(3) 0.0274(14) Uani 1 1 d . . . . .
C53 C 0.0907(3) -0.3428(3) 0.5309(3) 0.0324(16) Uani 1 1 d G . . . .
H53 H 0.156251 -0.284095 0.498314 0.039 Uiso 1 1 calc R . . . .
C52 C -0.0451(4) -0.3163(3) 0.5508(3) 0.0389(17) Uani 1 1 d G . . . .
H52 H -0.072463 -0.239563 0.531768 0.047 Uiso 1 1 calc R . . . .
C51 C -0.1410(3) -0.4021(4) 0.5985(3) 0.0372(16) Uani 1 1 d G . . . .
C50 C -0.1010(3) -0.5144(3) 0.6264(3) 0.0412(17) Uani 1 1 d G . . . .
H50 H -0.166500 -0.573072 0.658976 0.049 Uiso 1 1 calc R . . . .
C49 C 0.0349(4) -0.5409(3) 0.6065(3) 0.0383(17) Uani 1 1 d G . . . .
H49 H 0.062214 -0.617606 0.625522 0.046 Uiso 1 1 calc R . . . .
C20 C 0.5750(6) 0.0700(5) 0.5839(4) 0.0284(14) Uani 1 1 d . . . . .
C54 C 0.3718(6) -0.3960(5) 0.4824(4) 0.0274(14) Uani 1 1 d . . . . .
O1 O 0.6820(6) 0.3832(5) 0.2274(3) 0.0622(16) Uani 1 1 d . . . . .
C55 C 0.4230(6) -0.2956(5) 0.5084(4) 0.0255(14) Uani 1 1 d . . . . .
C11 C 0.7289(6) 0.0236(5) 0.4489(4) 0.0281(14) Uani 1 1 d . . . . .
C12 C 0.8743(3) 0.0678(3) 0.4314(3) 0.0286(14) Uani 1 1 d . . . . .
C13 C 0.9737(4) 0.0069(3) 0.3831(3) 0.0398(18) Uani 1 1 d G . . . .
H13 H 0.949918 -0.060542 0.363616 0.048 Uiso 1 1 calc R . . . .
C14 C 1.1080(3) 0.0446(4) 0.3633(3) 0.050(2) Uani 1 1 d G . . . .
H14 H 1.175965 0.002926 0.330319 0.060 Uiso 1 1 calc R . . . .
C15 C 1.1429(3) 0.1432(4) 0.3918(3) 0.0386(16) Uani 1 1 d G . . . .
C16 C 1.0435(4) 0.2041(3) 0.4401(3) 0.0426(18) Uani 1 1 d G . . . .
H16 H 1.067290 0.271507 0.459640 0.051 Uiso 1 1 calc R . . . .
C17 C 0.9092(3) 0.1664(3) 0.4599(3) 0.0380(18) Uani 1 1 d G . . . .
H17 H 0.841242 0.208041 0.492938 0.046 Uiso 1 1 calc R . . . .
C57 C 0.4160(7) -0.4564(6) 0.3430(5) 0.0410(18) Uani 1 1 d . . . . .
H57A H 0.375090 -0.406579 0.306058 0.062 Uiso 1 1 calc GR . . . .
H57B H 0.358248 -0.527770 0.368846 0.062 Uiso 1 1 calc GR . . . .
H57C H 0.504916 -0.480599 0.313480 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.3446(7) 0.1476(6) 0.6583(5) 0.0360(17) Uani 1 1 d . . . . .
C23 C 0.5450(7) 0.2407(6) 0.6584(4) 0.0345(16) Uani 1 1 d . . . . .
C67 C 0.7699(4) -0.3421(4) 0.3560(3) 0.0346(16) Uani 1 1 d . . . . .
C68 C 0.7392(4) -0.4422(4) 0.4155(3) 0.0436(19) Uani 1 1 d G . . . .
H68 H 0.647837 -0.466700 0.441388 0.052 Uiso 1 1 calc R . . . .
C69 C 0.8422(5) -0.5063(4) 0.4369(3) 0.056(2) Uani 1 1 d G . . . .
H69 H 0.821190 -0.574643 0.477561 0.067 Uiso 1 1 calc R . . . .
C70 C 0.9758(4) -0.4704(5) 0.3990(4) 0.060(2) Uani 1 1 d G . . . .
H70 H 1.046216 -0.514206 0.413695 0.071 Uiso 1 1 calc R . . . .
C71 C 1.0065(3) -0.3704(5) 0.3396(3) 0.063(3) Uani 1 1 d G . . . .
H71 H 1.097891 -0.345823 0.313656 0.076 Uiso 1 1 calc R . . . .
C72 C 0.9036(4) -0.3062(4) 0.3181(3) 0.0452(19) Uani 1 1 d G . . . .
H72 H 0.924539 -0.237878 0.277482 0.054 Uiso 1 1 calc R . . . .
C59 C 0.4637(7) -0.1818(6) 0.3231(4) 0.0365(16) Uani 1 1 d . . . . .
C45 C 0.3080(7) -0.4001(6) 0.6580(4) 0.0342(16) Uani 1 1 d . . . . .
C31 C 0.2353(4) 0.0946(5) 0.6365(3) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.2634(4) 0.0290(4) 0.5742(3) 0.047(2) Uani 1 1 d G . . . .
H32 H 0.353951 0.021614 0.543606 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1589(6) -0.0257(5) 0.5565(4) 0.067(3) Uani 1 1 d G . . . .
H33 H 0.178061 -0.070550 0.513935 0.081 Uiso 1 1 calc R . . . .
C34 C 0.0263(5) -0.0149(6) 0.6013(5) 0.093(4) Uani 1 1 d G . . . .
H34 H -0.045085 -0.052286 0.589219 0.112 Uiso 1 1 calc R . . . .
C35 C -0.0017(4) 0.0507(7) 0.6636(5) 0.106(4) Uani 1 1 d G . . . .
H35 H -0.092341 0.058141 0.694176 0.127 Uiso 1 1 calc R . . . .
C36 C 0.1027(5) 0.1055(6) 0.6812(4) 0.078(3) Uani 1 1 d G . . . .
H36 H 0.083547 0.150305 0.723849 0.094 Uiso 1 1 calc R . . . .
C24 C 0.4398(6) 0.2846(5) 0.7960(3) 0.0468(19) Uani 1 1 d . . . . .
C29 C 0.3454(6) 0.2369(6) 0.8672(3) 0.077(3) Uani 1 1 d G . . . .
H29 H 0.280955 0.177860 0.867658 0.092 Uiso 1 1 calc R . . . .
C28 C 0.3453(8) 0.2758(7) 0.9376(3) 0.098(4) Uani 1 1 d G . . . .
H28 H 0.280782 0.243212 0.986273 0.117 Uiso 1 1 calc R . . . .
C27 C 0.4396(9) 0.3622(7) 0.9369(3) 0.106(5) Uani 1 1 d G . . . .
H27 H 0.439519 0.388746 0.985083 0.127 Uiso 1 1 calc R . . . .
C26 C 0.5340(7) 0.4098(6) 0.8658(4) 0.090(4) Uani 1 1 d G . . . .
H26 H 0.598431 0.468928 0.865278 0.108 Uiso 1 1 calc R . . . .
C25 C 0.5341(6) 0.3710(6) 0.7953(3) 0.069(3) Uani 1 1 d G . . . .
H25 H 0.598607 0.403578 0.746662 0.082 Uiso 1 1 calc R . . . .
C21 C 0.5899(8) -0.0277(6) 0.6469(4) 0.0397(17) Uani 1 1 d . . . . .
H21A H 0.678442 -0.019530 0.655484 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.582055 -0.105191 0.630383 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.519127 -0.023085 0.696593 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.6923(6) 0.1631(6) 0.3263(4) 0.0333(16) Uani 1 1 d . . . . .
C43 C 0.2345(8) -0.3099(7) 0.7808(5) 0.049(2) Uani 1 1 d . . . . .
C46 C 0.3236(7) -0.5077(6) 0.6165(4) 0.0347(16) Uani 1 1 d . . . . .
H46A H 0.271120 -0.576094 0.654138 0.042 Uiso 1 1 calc R . . . .
H46B H 0.419598 -0.529129 0.602257 0.042 Uiso 1 1 calc R . . . .
C44 C 0.2493(8) -0.4113(7) 0.7382(5) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.216910 -0.488187 0.767321 0.060 Uiso 1 1 calc R . . . .
C10 C 0.6868(6) 0.0388(5) 0.3718(4) 0.0308(15) Uani 1 1 d . . . . .
H10A H 0.745185 -0.011296 0.335737 0.037 Uiso 1 1 calc R . . . .
H10B H 0.593380 0.006383 0.385253 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7356(8) 0.1835(7) 0.2478(5) 0.0439(18) Uani 1 1 d . . . . .
H8 H 0.773216 0.118694 0.221573 0.053 Uiso 1 1 calc R . . . .
C4 C 0.7845(6) 0.3072(6) 0.1084(3) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.8678(8) 0.2237(5) 0.0706(4) 0.095(4) Uani 1 1 d G . . . .
H3 H 0.892783 0.155401 0.101353 0.114 Uiso 1 1 calc R . . . .
C2 C 0.9144(8) 0.2401(7) -0.0121(4) 0.115(5) Uani 1 1 d G . . . .
H2A H 0.971343 0.183081 -0.037926 0.138 Uiso 1 1 calc R . . . .
C1 C 0.8778(8) 0.3400(8) -0.0571(3) 0.097(4) Uani 1 1 d G . . . .
C6 C 0.7945(8) 0.4235(6) -0.0194(4) 0.092(4) Uani 1 1 d G . . . .
H6 H 0.769513 0.491787 -0.050096 0.111 Uiso 1 1 calc R . . . .
C5 C 0.7479(6) 0.4071(5) 0.0634(4) 0.067(3) Uani 1 1 d G . . . .
H5 H 0.690951 0.464108 0.089183 0.081 Uiso 1 1 calc R . . . .
C60 C 0.5729(6) -0.0718(5) 0.1874(3) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.6617(7) -0.0931(6) 0.1160(4) 0.080(3) Uani 1 1 d G . . . .
H65 H 0.718536 -0.159851 0.115515 0.096 Uiso 1 1 calc R . . . .
C64 C 0.6674(9) -0.0169(8) 0.0454(3) 0.129(5) Uani 1 1 d G . . . .
H64 H 0.728158 -0.031457 -0.003358 0.155 Uiso 1 1 calc R . . . .
C63 C 0.5843(9) 0.0808(7) 0.0462(4) 0.120(5) Uani 1 1 d G . . . .
H63 H 0.588226 0.132877 -0.002080 0.144 Uiso 1 1 calc R . . . .
C62 C 0.4955(8) 0.1021(5) 0.1176(5) 0.086(3) Uani 1 1 d G . . . .
H62 H 0.438673 0.168821 0.118071 0.103 Uiso 1 1 calc R . . . .
C61 C 0.4898(6) 0.0258(5) 0.1882(4) 0.070(3) Uani 1 1 d G . . . .
H61 H 0.429049 0.040429 0.236946 0.084 Uiso 1 1 calc R . . . .
C40 C 0.1635(6) -0.3301(5) 0.8674(3) 0.057(2) Uani 1 1 d . . . . .
C41 C 0.0998(8) -0.2329(5) 0.8994(4) 0.086(3) Uani 1 1 d G . . . .
H41 H 0.104702 -0.157308 0.866346 0.103 Uiso 1 1 calc R . . . .
C42 C 0.0289(8) -0.2462(5) 0.9799(4) 0.096(4) Uani 1 1 d G . . . .
H42 H -0.014622 -0.179766 1.001734 0.116 Uiso 1 1 calc R . . . .
C37 C 0.0218(7) -0.3567(6) 1.0283(3) 0.077(3) Uani 1 1 d G . . . .
C38 C 0.0855(7) -0.4539(5) 0.9963(3) 0.073(3) Uani 1 1 d G . . . .
H38 H 0.080603 -0.529495 1.029349 0.088 Uiso 1 1 calc R . . . .
C39 C 0.1564(7) -0.4406(5) 0.9158(3) 0.065(3) Uani 1 1 d G . . . .
H39 H 0.199928 -0.507040 0.893961 0.078 Uiso 1 1 calc R . . . .
C7 C 0.7301(9) 0.2996(8) 0.1977(5) 0.056(2) 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
Br2 C15 1.875(3) . ?
Br4 C51 1.877(3) . ?
Br1 C1 1.843(5) . ?
Br3 C37 1.863(4) . ?
S005 C19 1.740(7) . ?
S005 C9 1.769(7) . ?
S006 C55 1.742(7) . ?
S006 C45 1.732(7) . ?
O5 C47 1.429(7) . ?
O2 C11 1.407(7) . ?
N1 C19 1.288(8) . ?
N1 C22 1.441(8) . ?
O3 C23 1.204(8) . ?
N4 C58 1.456(8) . ?
N4 C55 1.276(8) . ?
C19 C18 1.455(8) . ?
O4 C43 1.198(9) . ?
N2 N3 1.381(8) . ?
N2 C30 1.273(9) . ?
N5 C66 1.305(9) . ?
N5 N6 1.415(8) . ?
N3 C23 1.369(9) . ?
N3 C24 1.394(7) . ?
C22 C20 1.512(8) . ?
C22 C30 1.531(9) . ?
C22 C23 1.533(9) . ?
C58 C66 1.495(9) . ?
C58 C56 1.525(9) . ?
C58 C59 1.540(10) . ?
C18 C20 1.322(9) . ?
C18 C11 1.517(9) . ?
C66 C67 1.468(7) . ?
N6 C59 1.367(9) . ?
N6 C60 1.383(7) . ?
O6 C59 1.200(8) . ?
C56 C54 1.324(9) . ?
C56 C57 1.492(9) . ?
C47 C48 1.520(6) . ?
C47 C54 1.500(9) . ?
C47 C46 1.532(9) . ?
C48 C53 1.3900 . ?
C48 C49 1.3900 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C50 C49 1.3900 . ?
C20 C21 1.482(9) . ?
C54 C55 1.455(8) . ?
O1 C7 1.191(9) . ?
C11 C12 1.525(6) . ?
C11 C10 1.536(9) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C30 C31 1.463(8) . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C45 C46 1.506(9) . ?
C45 C44 1.363(10) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?
C9 C10 1.498(9) . ?
C9 C8 1.318(10) . ?
C43 C44 1.456(11) . ?
C43 C40 1.483(9) . ?
C8 C7 1.475(12) . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.510(9) . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C60 C65 1.3900 . ?
C60 C61 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C40 C41 1.3900 . ?
C40 C39 1.3900 . ?
C41 C42 1.3900 . ?
C42 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?

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
C19 S005 C9 100.5(3) . . ?
C45 S006 C55 100.1(3) . . ?
C19 N1 C22 105.5(5) . . ?
C55 N4 C58 105.4(5) . . ?
N1 C19 S005 118.9(5) . . ?
N1 C19 C18 113.9(6) . . ?
C18 C19 S005 127.3(5) . . ?
C30 N2 N3 110.1(6) . . ?
C66 N5 N6 107.8(6) . . ?
N2 N3 C24 118.0(5) . . ?
C23 N3 N2 112.5(6) . . ?
C23 N3 C24 129.4(5) . . ?
N1 C22 C20 107.0(5) . . ?
N1 C22 C30 113.7(5) . . ?
N1 C22 C23 110.4(5) . . ?
C20 C22 C30 116.7(5) . . ?
C20 C22 C23 109.0(5) . . ?
C30 C22 C23 99.8(5) . . ?
N4 C58 C66 112.8(5) . . ?
N4 C58 C56 106.0(5) . . ?
N4 C58 C59 109.8(5) . . ?
C66 C58 C56 118.1(5) . . ?
C66 C58 C59 100.4(6) . . ?
C56 C58 C59 109.5(5) . . ?
C19 C18 C11 120.3(6) . . ?
C20 C18 C19 107.5(5) . . ?
C20 C18 C11 132.2(6) . . ?
N5 C66 C58 113.3(6) . . ?
N5 C66 C67 119.3(6) . . ?
C67 C66 C58 127.0(6) . . ?
C59 N6 N5 112.2(5) . . ?
C59 N6 C60 128.8(6) . . ?
C60 N6 N5 118.6(6) . . ?
C54 C56 C58 106.5(6) . . ?
C54 C56 C57 133.1(6) . . ?
C57 C56 C58 120.1(6) . . ?
O5 C47 C48 104.8(4) . . ?
O5 C47 C54 111.8(5) . . ?
O5 C47 C46 109.7(5) . . ?
C48 C47 C46 111.2(5) . . ?
C54 C47 C48 113.0(5) . . ?
C54 C47 C46 106.3(5) . . ?
C53 C48 C47 122.9(3) . . ?
C53 C48 C49 120.0 . . ?
C49 C48 C47 117.1(3) . . ?
C48 C53 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C51 Br4 119.6(2) . . ?
C52 C51 C50 120.0 . . ?
C50 C51 Br4 120.4(2) . . ?
C49 C50 C51 120.0 . . ?
C50 C49 C48 120.0 . . ?
C18 C20 C22 105.9(5) . . ?
C18 C20 C21 132.9(6) . . ?
C21 C20 C22 121.0(6) . . ?
C56 C54 C47 132.1(6) . . ?
C56 C54 C55 106.7(6) . . ?
C55 C54 C47 121.1(6) . . ?
N4 C55 S006 118.9(5) . . ?
N4 C55 C54 115.3(6) . . ?
C54 C55 S006 125.8(5) . . ?
O2 C11 C18 112.4(5) . . ?
O2 C11 C12 105.6(4) . . ?
O2 C11 C10 109.2(5) . . ?
C18 C11 C12 112.1(5) . . ?
C18 C11 C10 107.2(5) . . ?
C12 C11 C10 110.4(5) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C11 122.8(3) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 Br2 120.9(2) . . ?
C16 C15 Br2 119.1(2) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
N2 C30 C22 111.7(6) . . ?
N2 C30 C31 121.9(6) . . ?
C31 C30 C22 126.1(6) . . ?
O3 C23 N3 127.5(7) . . ?
O3 C23 C22 126.6(7) . . ?
N3 C23 C22 105.9(5) . . ?
C68 C67 C66 119.7(4) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 C66 120.2(4) . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C67 120.0 . . ?
N6 C59 C58 106.3(6) . . ?
O6 C59 C58 127.5(7) . . ?
O6 C59 N6 126.2(7) . . ?
C46 C45 S006 119.9(5) . . ?
C44 C45 S006 119.3(5) . . ?
C44 C45 C46 120.7(6) . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 C30 119.4(4) . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C29 C24 N3 119.2(4) . . ?
C29 C24 C25 120.0 . . ?
C25 C24 N3 120.8(4) . . ?
C24 C29 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C27 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C25 C24 120.0 . . ?
C10 C9 S005 119.2(5) . . ?
C8 C9 S005 119.6(6) . . ?
C8 C9 C10 120.9(6) . . ?
O4 C43 C44 121.5(8) . . ?
O4 C43 C40 120.0(7) . . ?
C44 C43 C40 118.5(7) . . ?
C45 C46 C47 114.2(5) . . ?
C45 C44 C43 122.4(7) . . ?
C9 C10 C11 117.5(5) . . ?
C9 C8 C7 124.8(7) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 124.5(5) . . ?
C5 C4 C7 115.5(5) . . ?
C4 C3 C2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 Br1 120.2(5) . . ?
C6 C1 Br1 119.8(5) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
N6 C60 C65 119.6(5) . . ?
N6 C60 C61 120.4(5) . . ?
C65 C60 C61 120.0 . . ?
C60 C65 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C41 C40 C43 117.0(5) . . ?
C41 C40 C39 120.0 . . ?
C39 C40 C43 123.0(5) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C42 C37 Br3 119.6(4) . . ?
C38 C37 Br3 120.4(4) . . ?
C38 C37 C42 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
O1 C7 C8 120.3(8) . . ?
O1 C7 C4 121.9(8) . . ?
C8 C7 C4 117.7(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.960 -0.403 0.009 602.5 138.5 ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2040382'
loop_
_audit_author_name
_audit_author_address
'wang wenyao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2020-10-24 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H25 Br2 N3 O3 S'
_chemical_formula_sum            'C36 H25 Br2 N3 O3 S'
_chemical_formula_weight         739.47
_chemical_absolute_configuration s
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5755(11)
_cell_length_b                   10.6535(9)
_cell_length_c                   13.6818(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.503(2)
_cell_angle_gamma                90
_cell_volume                     1654.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      22.414
_cell_measurement_theta_min      2.525
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    2.553
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8557.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                4193
_reflns_number_total             7582
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      0.990
_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)+(0.0185P)²+0.3811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0955
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C00O(H00O), C22(H22), C25(H25), C2(H2A), C12(H12), C8(H8), C1(H1),
 C11(H11), C5(H5), C24(H24), C9(H9), C30(H30), C34(H34), C3(H3), C31(H31),
 C21(H21), C10(H10), C33(H33)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.96119(8) 0.50048(10) 1.38693(6) 0.1081(4) Uani 1 1 d . . . . .
Br2 Br 0.02784(10) 0.61965(10) 0.71447(11) 0.1376(5) Uani 1 1 d . . . . .
S1 S 0.58556(12) 0.52853(13) 0.64290(11) 0.0379(4) Uani 1 1 d . . . . .
O2 O 0.3138(3) 0.2051(3) 0.5416(3) 0.0380(10) Uani 1 1 d . . . . .
H2 H 0.366797 0.154264 0.552810 0.057 Uiso 1 1 calc R U . . .
O3 O 0.7254(4) 0.6075(4) 0.8450(3) 0.0569(12) Uani 1 1 d . . . . .
O1 O 0.5496(4) 0.2934(4) 0.3551(3) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.4942(4) 0.5253(4) 0.4310(3) 0.0338(11) Uani 1 1 d . . . . .
N2 N 0.3445(4) 0.4790(4) 0.1537(4) 0.0397(12) Uani 1 1 d . . . . .
N1 N 0.4253(4) 0.3800(4) 0.1891(4) 0.0401(12) Uani 1 1 d . . . . .
C20 C 0.2772(4) 0.3989(5) 0.6050(4) 0.0299(13) Uani 1 1 d . . . . .
C4 C 0.3885(4) 0.3909(5) 0.4904(4) 0.0298(13) Uani 1 1 d . . . . .
C27 C 0.6067(5) 0.4353(5) 0.8326(4) 0.0347(14) Uani 1 1 d . . . . .
H27 H 0.583451 0.380582 0.872787 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4854(4) 0.4774(5) 0.5140(4) 0.0315(13) Uani 1 1 d . . . . .
C00E C 0.5542(4) 0.4227(5) 0.7256(4) 0.0305(13) Uani 1 1 d . . . . .
C26 C 0.4812(4) 0.3100(5) 0.6759(4) 0.0334(13) Uani 1 1 d . . . . .
H26A H 0.465423 0.268786 0.731479 0.040 Uiso 1 1 calc R U . . .
H26B H 0.528791 0.252786 0.656183 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3321(5) 0.3836(5) 0.3821(4) 0.0344(14) Uani 1 1 d . . . . .
C13 C 0.3341(4) 0.5274(6) 0.2349(4) 0.0380(14) Uani 1 1 d . . . . .
C19 C 0.3634(5) 0.3263(5) 0.5765(4) 0.0314(13) Uani 1 1 d . . . . .
C28 C 0.6968(5) 0.5265(6) 0.8925(4) 0.0430(15) Uani 1 1 d . . . . .
C15 C 0.4727(5) 0.3638(5) 0.2999(5) 0.0340(14) Uani 1 1 d . . . . .
C29 C 0.7576(5) 0.5195(6) 1.0130(4) 0.0415(14) Uani 1 1 d . . . . .
C14 C 0.4057(5) 0.4577(5) 0.3388(4) 0.0365(14) Uani 1 1 d . . . . .
C7 C 0.2561(5) 0.6337(6) 0.2214(5) 0.0424(15) Uani 1 1 d . . . . .
C00O C 0.2756(5) 0.5287(6) 0.6062(4) 0.0405(14) Uani 1 1 d . . . . .
H00O H 0.325673 0.573049 0.584750 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2226(5) 0.3151(6) 0.3104(5) 0.0427(15) Uani 1 1 d . . . . .
H16A H 0.195059 0.266385 0.353940 0.064 Uiso 1 1 calc R U . . .
H16B H 0.239213 0.260438 0.262944 0.064 Uiso 1 1 calc R U . . .
H16C H 0.163049 0.374469 0.268194 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2015(5) 0.5935(6) 0.6384(5) 0.0482(16) Uani 1 1 d . . . . .
H22 H 0.201719 0.680806 0.638534 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4468(5) 0.3109(6) 0.1113(5) 0.0416(15) Uani 1 1 d . . . . .
C25 C 0.1993(6) 0.3363(6) 0.6344(5) 0.0519(17) Uani 1 1 d . . . . .
H25 H 0.196838 0.249038 0.632279 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4005(7) 0.2640(7) -0.0730(6) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.354096 0.277223 -0.146415 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2497(6) 0.6884(6) 0.3091(6) 0.0544(19) Uani 1 1 d . . . . .
H12 H 0.292679 0.654814 0.377759 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1885(6) 0.6822(6) 0.1189(6) 0.0621(19) Uani 1 1 d . . . . .
H8 H 0.190826 0.645086 0.058352 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3793(6) 0.3318(6) 0.0026(5) 0.0502(17) Uani 1 1 d . . . . .
H1 H 0.319497 0.391542 -0.019721 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1289(6) 0.5304(7) 0.6698(5) 0.0603(18) Uani 1 1 d . . . . .
C11 C 0.1788(7) 0.7951(8) 0.2970(8) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.175135 0.832610 0.356863 0.093 Uiso 1 1 calc R U . . .
C32 C 0.8767(6) 0.5085(7) 1.2344(5) 0.0628(19) Uani 1 1 d . . . . .
C5 C 0.5365(6) 0.2228(6) 0.1444(5) 0.0542(18) Uani 1 1 d . . . . .
H5 H 0.583204 0.209098 0.217656 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1253(6) 0.4008(7) 0.6668(6) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.073249 0.357624 0.686528 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1175(7) 0.7862(8) 0.1071(8) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.070847 0.817702 0.038433 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8603(6) 0.5825(7) 1.0657(5) 0.068(2) Uani 1 1 d . . . . .
H30 H 0.889820 0.630692 1.026250 0.082 Uiso 1 1 calc R U . . .
C34 C 0.7143(6) 0.4511(6) 1.0723(5) 0.0586(18) Uani 1 1 d . . . . .
H34 H 0.643834 0.407571 1.036773 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4895(8) 0.1771(7) -0.0405(6) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.504642 0.133130 -0.091831 0.080 Uiso 1 1 calc R U . . .
C31 C 0.9227(6) 0.5761(8) 1.1785(6) 0.080(2) Uani 1 1 d . . . . .
H31 H 0.994293 0.617566 1.214103 0.095 Uiso 1 1 calc R U . . .
C21 C 0.5557(7) 0.1553(6) 0.0667(7) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.614472 0.094461 0.088218 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1160(8) 0.8419(8) 0.1961(10) 0.091(3) Uani 1 1 d . . . . .
H10 H 0.070968 0.913861 0.187452 0.110 Uiso 1 1 calc R U . . .
C33 C 0.7733(7) 0.4450(7) 1.1847(5) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.742993 0.398957 1.224665 0.082 Uiso 1 1 calc R U . . .


_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 C32 1.892(6) . ?
Br2 C23 1.887(6) . ?
S1 C18 1.755(5) . ?
S1 C00E 1.758(5) . ?
O2 H2 0.8200 . ?
O2 C19 1.423(6) . ?
O3 C28 1.225(6) . ?
O1 C15 1.199(6) . ?
N3 C18 1.293(6) . ?
N3 C14 1.462(6) . ?
N2 N1 1.398(6) . ?
N2 C13 1.282(6) . ?
N1 C15 1.381(7) . ?
N1 C6 1.413(7) . ?
C20 C19 1.513(7) . ?
C20 C00O 1.382(8) . ?
C20 C25 1.381(7) . ?
C4 C18 1.449(7) . ?
C4 C17 1.341(7) . ?
C4 C19 1.510(7) . ?
C27 H27 0.9300 . ?
C27 C00E 1.329(7) . ?
C27 C28 1.449(8) . ?
C00E C26 1.486(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C19 1.530(7) . ?
C17 C14 1.518(7) . ?
C17 C16 1.493(7) . ?
C13 C14 1.510(7) . ?
C13 C7 1.456(8) . ?
C28 C29 1.491(7) . ?
C15 C14 1.543(7) . ?
C29 C30 1.354(8) . ?
C29 C34 1.367(8) . ?
C7 C12 1.368(8) . ?
C7 C8 1.389(8) . ?
C00O H00O 0.9300 . ?
C00O C22 1.376(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.345(8) . ?
C6 C1 1.376(8) . ?
C6 C5 1.385(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(8) . ?
C2 H2A 0.9300 . ?
C2 C1 1.379(8) . ?
C2 C3 1.371(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.409(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(10) . ?
C1 H1 0.9300 . ?
C23 C24 1.381(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.356(11) . ?
C32 C31 1.349(9) . ?
C32 C33 1.359(9) . ?
C5 H5 0.9300 . ?
C5 C21 1.388(9) . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.362(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(8) . ?
C3 H3 0.9300 . ?
C3 C21 1.359(9) . ?
C31 H31 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?

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
C18 S1 C00E 100.7(3) . . ?
C19 O2 H2 109.5 . . ?
C18 N3 C14 104.0(4) . . ?
C13 N2 N1 109.5(4) . . ?
N2 N1 C6 118.5(5) . . ?
C15 N1 N2 112.4(5) . . ?
C15 N1 C6 129.1(5) . . ?
C00O C20 C19 122.0(5) . . ?
C00O C20 C25 117.6(5) . . ?
C25 C20 C19 120.3(5) . . ?
C18 C4 C19 123.7(5) . . ?
C17 C4 C18 106.1(5) . . ?
C17 C4 C19 130.3(5) . . ?
C00E C27 H27 117.0 . . ?
C00E C27 C28 126.0(5) . . ?
C28 C27 H27 117.0 . . ?
N3 C18 S1 117.7(4) . . ?
N3 C18 C4 115.9(4) . . ?
C4 C18 S1 126.3(4) . . ?
C27 C00E S1 120.1(4) . . ?
C27 C00E C26 120.1(5) . . ?
C26 C00E S1 119.3(4) . . ?
C00E C26 H26A 107.5 . . ?
C00E C26 H26B 107.5 . . ?
C00E C26 C19 119.1(4) . . ?
H26A C26 H26B 107.0 . . ?
C19 C26 H26A 107.5 . . ?
C19 C26 H26B 107.5 . . ?
C4 C17 C14 106.2(5) . . ?
C4 C17 C16 130.8(5) . . ?
C16 C17 C14 122.9(5) . . ?
N2 C13 C14 112.1(5) . . ?
N2 C13 C7 121.2(5) . . ?
C7 C13 C14 126.7(5) . . ?
O2 C19 C20 107.0(4) . . ?
O2 C19 C4 111.1(4) . . ?
O2 C19 C26 108.2(4) . . ?
C20 C19 C26 110.8(4) . . ?
C4 C19 C20 112.4(4) . . ?
C4 C19 C26 107.3(4) . . ?
O3 C28 C27 120.6(5) . . ?
O3 C28 C29 119.6(5) . . ?
C27 C28 C29 119.8(5) . . ?
O1 C15 N1 128.3(5) . . ?
O1 C15 C14 126.9(5) . . ?
N1 C15 C14 104.8(5) . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 C34 118.8(6) . . ?
C34 C29 C28 122.5(5) . . ?
N3 C14 C17 106.6(4) . . ?
N3 C14 C13 119.6(4) . . ?
N3 C14 C15 106.9(4) . . ?
C17 C14 C15 108.2(4) . . ?
C13 C14 C17 114.0(5) . . ?
C13 C14 C15 100.8(4) . . ?
C12 C7 C13 120.7(6) . . ?
C12 C7 C8 119.0(6) . . ?
C8 C7 C13 120.2(6) . . ?
C20 C00O H00O 119.3 . . ?
C22 C00O C20 121.4(5) . . ?
C22 C00O H00O 119.3 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C00O C22 H22 120.1 . . ?
C23 C22 C00O 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C1 C6 N1 120.0(6) . . ?
C1 C6 C5 120.0(6) . . ?
C5 C6 N1 120.0(5) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(6) . . ?
C24 C25 H25 119.5 . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C3 C2 C1 120.3(7) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C11 120.9(8) . . ?
C11 C12 H12 119.5 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C22 C23 Br2 119.8(5) . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 Br2 119.7(6) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.5(8) . . ?
C10 C11 H11 120.7 . . ?
C31 C32 Br1 118.4(5) . . ?
C31 C32 C33 122.2(6) . . ?
C33 C32 Br1 119.4(6) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C21 119.1(6) . . ?
C21 C5 H5 120.4 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 H9 120.0 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C34 H34 119.3 . . ?
C29 C34 C33 121.4(6) . . ?
C33 C34 H34 119.3 . . ?
C2 C3 H3 120.0 . . ?
C21 C3 C2 120.1(7) . . ?
C21 C3 H3 120.0 . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
C5 C21 H21 119.7 . . ?
C3 C21 C5 120.6(7) . . ?
C3 C21 H21 119.7 . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C32 C33 C34 118.0(7) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C32 C31 C30 -179.9(5) . . . . ?
Br1 C32 C33 C34 -178.9(5) . . . . ?
Br2 C23 C24 C25 -179.9(5) . . . . ?
S1 C00E C26 C19 -50.7(6) . . . . ?
O3 C28 C29 C30 -15.2(9) . . . . ?
O3 C28 C29 C34 165.4(6) . . . . ?
O1 C15 C14 N3 47.5(7) . . . . ?
O1 C15 C14 C17 -67.0(7) . . . . ?
O1 C15 C14 C13 173.1(5) . . . . ?
N2 N1 C15 O1 -174.3(5) . . . . ?
N2 N1 C15 C14 5.2(6) . . . . ?
N2 N1 C6 C1 -7.5(8) . . . . ?
N2 N1 C6 C5 172.0(5) . . . . ?
N2 C13 C14 N3 122.7(5) . . . . ?
N2 C13 C14 C17 -109.6(5) . . . . ?
N2 C13 C14 C15 6.1(6) . . . . ?
N2 C13 C7 C12 -176.9(5) . . . . ?
N2 C13 C7 C8 2.0(8) . . . . ?
N1 N2 C13 C14 -3.3(6) . . . . ?
N1 N2 C13 C7 179.4(5) . . . . ?
N1 C15 C14 N3 -132.1(4) . . . . ?
N1 C15 C14 C17 113.5(5) . . . . ?
N1 C15 C14 C13 -6.4(5) . . . . ?
N1 C6 C1 C2 -179.9(6) . . . . ?
N1 C6 C5 C21 179.6(6) . . . . ?
C20 C00O C22 C23 0.1(9) . . . . ?
C20 C25 C24 C23 0.1(10) . . . . ?
C4 C17 C14 N3 -10.5(6) . . . . ?
C4 C17 C14 C13 -144.6(5) . . . . ?
C4 C17 C14 C15 104.2(5) . . . . ?
C27 C00E C26 C19 137.3(5) . . . . ?
C27 C28 C29 C30 163.1(6) . . . . ?
C27 C28 C29 C34 -16.3(9) . . . . ?
C18 S1 C00E C27 -175.1(4) . . . . ?
C18 S1 C00E C26 12.9(4) . . . . ?
C18 N3 C14 C17 10.4(5) . . . . ?
C18 N3 C14 C13 141.5(5) . . . . ?
C18 N3 C14 C15 -105.1(5) . . . . ?
C18 C4 C17 C14 6.2(6) . . . . ?
C18 C4 C17 C16 -176.4(6) . . . . ?
C18 C4 C19 O2 -147.7(4) . . . . ?
C18 C4 C19 C20 92.5(6) . . . . ?
C18 C4 C19 C26 -29.6(7) . . . . ?
C00E S1 C18 N3 -171.4(4) . . . . ?
C00E S1 C18 C4 12.3(5) . . . . ?
C00E C27 C28 O3 5.5(9) . . . . ?
C00E C27 C28 C29 -172.8(5) . . . . ?
C00E C26 C19 O2 177.2(4) . . . . ?
C00E C26 C19 C20 -65.8(6) . . . . ?
C00E C26 C19 C4 57.3(6) . . . . ?
C17 C4 C18 S1 176.9(4) . . . . ?
C17 C4 C18 N3 0.6(6) . . . . ?
C17 C4 C19 O2 32.2(8) . . . . ?
C17 C4 C19 C20 -87.7(7) . . . . ?
C17 C4 C19 C26 150.2(5) . . . . ?
C13 N2 N1 C15 -1.4(6) . . . . ?
C13 N2 N1 C6 178.0(5) . . . . ?
C13 C7 C12 C11 176.8(5) . . . . ?
C13 C7 C8 C9 -177.8(6) . . . . ?
C19 C20 C00O C22 -176.1(5) . . . . ?
C19 C20 C25 C24 176.1(6) . . . . ?
C19 C4 C18 S1 -3.2(7) . . . . ?
C19 C4 C18 N3 -179.6(5) . . . . ?
C19 C4 C17 C14 -173.7(5) . . . . ?
C19 C4 C17 C16 3.7(10) . . . . ?
C28 C27 C00E S1 -4.2(8) . . . . ?
C28 C27 C00E C26 167.8(5) . . . . ?
C28 C29 C30 C31 -178.1(7) . . . . ?
C28 C29 C34 C33 179.3(6) . . . . ?
C15 N1 C6 C1 171.7(5) . . . . ?
C15 N1 C6 C5 -8.8(9) . . . . ?
C29 C30 C31 C32 -1.8(11) . . . . ?
C29 C34 C33 C32 -0.7(11) . . . . ?
C14 N3 C18 S1 176.1(4) . . . . ?
C14 N3 C18 C4 -7.2(6) . . . . ?
C14 C13 C7 C12 6.2(8) . . . . ?
C14 C13 C7 C8 -174.9(5) . . . . ?
C7 C13 C14 N3 -60.1(7) . . . . ?
C7 C13 C14 C17 67.6(7) . . . . ?
C7 C13 C14 C15 -176.8(5) . . . . ?
C7 C12 C11 C10 0.6(10) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C00O C20 C19 O2 -157.5(5) . . . . ?
C00O C20 C19 C4 -35.3(7) . . . . ?
C00O C20 C19 C26 84.7(6) . . . . ?
C00O C20 C25 C24 -1.9(9) . . . . ?
C00O C22 C23 Br2 179.8(4) . . . . ?
C00O C22 C23 C24 -2.0(10) . . . . ?
C16 C17 C14 N3 171.9(5) . . . . ?
C16 C17 C14 C13 37.8(7) . . . . ?
C16 C17 C14 C15 -73.5(6) . . . . ?
C22 C23 C24 C25 1.9(11) . . . . ?
C6 N1 C15 O1 6.4(10) . . . . ?
C6 N1 C15 C14 -174.1(5) . . . . ?
C6 C5 C21 C3 1.6(10) . . . . ?
C25 C20 C19 O2 24.6(6) . . . . ?
C25 C20 C19 C4 146.8(5) . . . . ?
C25 C20 C19 C26 -93.1(6) . . . . ?
C25 C20 C00O C22 1.8(8) . . . . ?
C2 C3 C21 C5 -1.9(11) . . . . ?
C12 C7 C8 C9 1.1(9) . . . . ?
C12 C11 C10 C9 2.0(12) . . . . ?
C8 C7 C12 C11 -2.1(9) . . . . ?
C8 C9 C10 C11 -3.0(13) . . . . ?
C1 C6 C5 C21 -0.9(9) . . . . ?
C1 C2 C3 C21 1.6(11) . . . . ?
C5 C6 C1 C2 0.6(9) . . . . ?
C30 C29 C34 C33 0.0(10) . . . . ?
C34 C29 C30 C31 1.2(10) . . . . ?
C3 C2 C1 C6 -0.9(10) . . . . ?
C31 C32 C33 C34 0.0(12) . . . . ?
C33 C32 C31 C30 1.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
