# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2217676'
loop_
_audit_author_name
_audit_author_address
'Shiva Prasad'
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2022-11-05 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H35 Br F N3 O4 S'
_chemical_formula_weight         728.66

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2594(6)
_cell_length_b                   17.7861(11)
_cell_length_c                   17.1349(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.839(2)
_cell_angle_gamma                90
_cell_volume                     3427.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103711
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13400
_reflns_number_gt                10169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/2 (Sheldrick, 2018)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13400
_refine_ls_number_parameters     870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6641(5) 0.6483(3) -0.1279(3) 0.0373(13) Uani 1 1 d . . . . .
C2 C 0.7805(5) 0.6568(3) -0.0994(4) 0.0472(15) Uani 1 1 d . . . . .
H2 H 0.800141 0.652001 -0.046283 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8672(6) 0.6726(4) -0.1516(5) 0.0570(18) Uani 1 1 d . . . . .
H3 H 0.945480 0.679057 -0.132855 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8402(6) 0.6790(3) -0.2308(5) 0.0566(18) Uani 1 1 d . . . . .
C5 C 0.7226(6) 0.6731(4) -0.2562(4) 0.0600(19) Uani 1 1 d . . . . .
H5 H 0.702380 0.679809 -0.308989 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6337(5) 0.6578(3) -0.2058(4) 0.0508(16) Uani 1 1 d . . . . .
H6 H 0.554866 0.653886 -0.224270 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9372(7) 0.6901(5) -0.2880(5) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.921297 0.734852 -0.318026 0.135 Uiso 1 1 calc R U . . .
H7B H 0.939124 0.647567 -0.322440 0.135 Uiso 1 1 calc R U . . .
H7C H 1.012633 0.694871 -0.259781 0.135 Uiso 1 1 calc R U . . .
C8 C 0.6528(5) 0.4860(3) -0.0521(4) 0.0512(16) Uani 1 1 d . . . . .
H8A H 0.699388 0.513836 -0.012685 0.061 Uiso 1 1 calc R U . . .
H8B H 0.702637 0.474378 -0.095012 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6028(5) 0.4140(3) -0.0174(4) 0.0432(14) Uani 1 1 d . . . . .
H9A H 0.653034 0.371077 -0.027346 0.052 Uiso 1 1 calc R U . . .
H9B H 0.594773 0.418898 0.038472 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4824(4) 0.4067(3) -0.0604(3) 0.0325(12) Uani 1 1 d . . . . .
C11 C 0.4369(4) 0.4879(3) -0.0649(3) 0.0294(11) Uani 1 1 d . . . . .
C12 C 0.3229(5) 0.4646(3) 0.0503(3) 0.0406(13) Uani 1 1 d . . . . .
H12A H 0.246282 0.469565 0.022338 0.049 Uiso 1 1 calc R U . . .
H12B H 0.314678 0.482284 0.103353 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3600(5) 0.3824(3) 0.0520(3) 0.0408(14) Uani 1 1 d . . . . .
H13A H 0.296516 0.352149 0.071907 0.049 Uiso 1 1 calc R U . . .
H13B H 0.429818 0.376263 0.086876 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3876(4) 0.3551(3) -0.0293(3) 0.0330(12) Uani 1 1 d . . . . .
H14 H 0.420934 0.304283 -0.024463 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2757(4) 0.3521(3) -0.0894(3) 0.0311(11) Uani 1 1 d . . . . .
C16 C 0.2704(4) 0.4199(3) -0.1485(3) 0.0278(11) Uani 1 1 d . . . . .
H16 H 0.317119 0.402735 -0.191830 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3288(4) 0.4974(3) -0.1238(3) 0.0282(11) Uani 1 1 d . . . . .
H17 H 0.268534 0.525884 -0.096946 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1575(4) 0.3401(3) -0.0485(3) 0.0322(12) Uani 1 1 d . . . . .
C19 C 0.0087(5) 0.2349(3) -0.0534(3) 0.0373(13) Uani 1 1 d . . . . .
C20 C -0.0764(5) 0.2702(4) -0.0098(4) 0.0533(17) Uani 1 1 d . . . . .
H20 H -0.066778 0.319913 0.006008 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1763(5) 0.2291(4) 0.0096(4) 0.0613(19) Uani 1 1 d . . . . .
H21 H -0.233867 0.252184 0.038503 0.074 Uiso 1 1 calc R U . . .
C22 C -0.1918(6) 0.1556(4) -0.0127(4) 0.0575(18) Uani 1 1 d . . . . .
H22 H -0.258557 0.128817 0.000986 0.069 Uiso 1 1 calc R U . . .
C23 C -0.1068(6) 0.1225(4) -0.0557(4) 0.0619(19) Uani 1 1 d . . . . .
H23 H -0.116597 0.072693 -0.071170 0.074 Uiso 1 1 calc R U . . .
C24 C -0.0076(5) 0.1611(3) -0.0765(4) 0.0486(15) Uani 1 1 d . . . . .
H24 H 0.048631 0.137480 -0.106098 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2751(5) 0.2796(3) -0.1373(3) 0.0340(12) Uani 1 1 d . . . . .
C26 C 0.3672(5) 0.2543(3) -0.1911(4) 0.0536(17) Uani 1 1 d . . . . .
H26A H 0.441235 0.246784 -0.161931 0.080 Uiso 1 1 calc R U . . .
H26B H 0.377198 0.291966 -0.230383 0.080 Uiso 1 1 calc R U . . .
H26C H 0.342402 0.208008 -0.215577 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1466(4) 0.4338(3) -0.1862(3) 0.0310(12) Uani 1 1 d . . . . .
C28 C 0.0577(4) 0.4700(3) -0.1475(3) 0.0403(13) Uani 1 1 d . . . . .
H28 H 0.073319 0.486515 -0.096502 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0529(4) 0.4820(3) -0.1827(4) 0.0439(14) Uani 1 1 d . . . . .
H29 H -0.112142 0.505295 -0.155450 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0754(5) 0.4590(3) -0.2593(4) 0.0441(15) Uani 1 1 d . . . . .
C31 C 0.0105(5) 0.4258(3) -0.3001(4) 0.0478(15) Uani 1 1 d . . . . .
H31 H -0.004406 0.412131 -0.352085 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1210(5) 0.4124(3) -0.2632(3) 0.0403(13) Uani 1 1 d . . . . .
H32 H 0.179392 0.388496 -0.290665 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3478(5) 0.5381(3) -0.2004(3) 0.0339(12) Uani 1 1 d . . . . .
C34 C 0.2730(6) 0.5956(4) -0.2228(4) 0.0558(17) Uani 1 1 d . . . . .
H34 H 0.218066 0.613404 -0.188472 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2783(7) 0.6278(5) -0.2966(5) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.226725 0.666820 -0.310798 0.094 Uiso 1 1 calc R U . . .
C36 C 0.3582(8) 0.6029(5) -0.3489(5) 0.078(2) Uani 1 1 d . . . . .
H36 H 0.359908 0.623756 -0.398574 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4357(6) 0.5464(4) -0.3259(4) 0.0574(18) Uani 1 1 d . . . . .
H37 H 0.491598 0.529675 -0.360154 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4318(5) 0.5141(3) -0.2525(3) 0.0416(13) Uani 1 1 d . . . . .
H38 H 0.485304 0.476225 -0.237828 0.050 Uiso 1 1 calc R U . . .
C39 C -0.1656(5) 0.4568(3) 0.4372(4) 0.0464(15) Uani 1 1 d . . . . .
C40 C -0.2713(5) 0.4552(4) 0.4731(4) 0.0529(17) Uani 1 1 d . . . . .
H40 H -0.283496 0.486128 0.515769 0.064 Uiso 1 1 calc R U . . .
C41 C -0.3611(6) 0.4062(4) 0.4447(5) 0.066(2) Uani 1 1 d . . . . .
H41 H -0.432748 0.404743 0.469429 0.079 Uiso 1 1 calc R U . . .
C42 C -0.3463(7) 0.3612(4) 0.3826(5) 0.067(2) Uani 1 1 d . . . . .
C43 C -0.2362(8) 0.3621(4) 0.3484(5) 0.074(2) Uani 1 1 d . . . . .
H43 H -0.223546 0.329995 0.306765 0.089 Uiso 1 1 calc R U . . .
C44 C -0.1451(6) 0.4100(4) 0.3750(4) 0.0624(19) Uani 1 1 d . . . . .
H44 H -0.072414 0.410375 0.351542 0.075 Uiso 1 1 calc R U . . .
C45 C -0.4458(8) 0.3120(6) 0.3490(7) 0.115(4) Uani 1 1 d . . . . .
H45A H -0.445712 0.312992 0.293021 0.173 Uiso 1 1 calc R U . . .
H45B H -0.520562 0.330536 0.365590 0.173 Uiso 1 1 calc R U . . .
H45C H -0.434141 0.261386 0.367177 0.173 Uiso 1 1 calc R U . . .
C46 C -0.1407(5) 0.6256(3) 0.3792(4) 0.0449(14) Uani 1 1 d . . . . .
H46A H -0.198120 0.623131 0.419504 0.054 Uiso 1 1 calc R U . . .
H46B H -0.179655 0.610913 0.329747 0.054 Uiso 1 1 calc R U . . .
C47 C -0.0892(5) 0.7043(3) 0.3739(4) 0.0406(13) Uani 1 1 d . . . . .
H47A H -0.132738 0.733915 0.334546 0.049 Uiso 1 1 calc R U . . .
H47B H -0.090432 0.730031 0.423781 0.049 Uiso 1 1 calc R U . . .
C48 C 0.0372(5) 0.6899(3) 0.3511(3) 0.0319(12) Uani 1 1 d . . . . .
C49 C 0.0763(4) 0.6167(3) 0.3932(3) 0.0295(11) Uani 1 1 d . . . . .
C50 C 0.1041(5) 0.7034(3) 0.5057(3) 0.0458(15) Uani 1 1 d . . . . .
H50A H 0.151648 0.707231 0.554309 0.055 Uiso 1 1 calc R U . . .
H50B H 0.020999 0.703992 0.518115 0.055 Uiso 1 1 calc R U . . .
C51 C 0.1298(6) 0.7709(3) 0.4540(3) 0.0454(15) Uani 1 1 d . . . . .
H51A H 0.205124 0.793287 0.471228 0.054 Uiso 1 1 calc R U . . .
H51B H 0.068111 0.808463 0.458993 0.054 Uiso 1 1 calc R U . . .
C52 C 0.1346(5) 0.7471(3) 0.3675(3) 0.0335(12) Uani 1 1 d . . . . .
H52 H 0.116649 0.791425 0.334961 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2587(4) 0.7140(3) 0.3433(3) 0.0321(12) Uani 1 1 d . . . . .
C54 C 0.2503(4) 0.6335(3) 0.3061(3) 0.0279(11) Uani 1 1 d . . . . .
H54 H 0.203627 0.640514 0.256849 0.034 Uiso 1 1 calc R U . . .
C55 C 0.1782(4) 0.5756(3) 0.3523(3) 0.0289(11) Uani 1 1 d . . . . .
H55 H 0.232501 0.556816 0.394326 0.035 Uiso 1 1 calc R U . . .
C56 C 0.3578(5) 0.7168(3) 0.4082(3) 0.0351(12) Uani 1 1 d . . . . .
C57 C 0.5515(5) 0.7858(3) 0.4220(3) 0.0385(13) Uani 1 1 d . . . . .
C58 C 0.6080(5) 0.7387(4) 0.4756(4) 0.0539(17) Uani 1 1 d . . . . .
H58 H 0.577628 0.690979 0.484522 0.065 Uiso 1 1 calc R U . . .
C59 C 0.7108(6) 0.7630(5) 0.5165(4) 0.065(2) Uani 1 1 d . . . . .
H59 H 0.748173 0.731545 0.553512 0.079 Uiso 1 1 calc R U . . .
C60 C 0.7577(6) 0.8324(5) 0.5029(4) 0.068(2) Uani 1 1 d . . . . .
H60 H 0.825881 0.848543 0.530875 0.082 Uiso 1 1 calc R U . . .
C61 C 0.7031(6) 0.8781(5) 0.4475(4) 0.065(2) Uani 1 1 d . . . . .
H61 H 0.736009 0.924735 0.436977 0.078 Uiso 1 1 calc R U . . .
C62 C 0.5993(6) 0.8557(4) 0.4068(4) 0.0540(17) Uani 1 1 d . . . . .
H62 H 0.562357 0.887308 0.369820 0.065 Uiso 1 1 calc R U . . .
C63 C 0.3121(5) 0.7674(3) 0.2855(3) 0.0331(12) Uani 1 1 d . . . . .
C64 C 0.2548(5) 0.7878(3) 0.2074(3) 0.0429(14) Uani 1 1 d . . . . .
H64A H 0.175903 0.806358 0.214306 0.064 Uiso 1 1 calc R U . . .
H64B H 0.250827 0.744141 0.174534 0.064 Uiso 1 1 calc R U . . .
H64C H 0.300984 0.826070 0.183550 0.064 Uiso 1 1 calc R U . . .
C65 C 0.3688(4) 0.6033(3) 0.2820(3) 0.0302(11) Uani 1 1 d . . . . .
C66 C 0.4553(5) 0.5736(3) 0.3341(3) 0.0400(13) Uani 1 1 d . . . . .
H66 H 0.441628 0.572575 0.387137 0.048 Uiso 1 1 calc R U . . .
C67 C 0.5614(5) 0.5454(3) 0.3085(3) 0.0423(14) Uani 1 1 d . . . . .
H67 H 0.618231 0.525717 0.344048 0.051 Uiso 1 1 calc R U . . .
C68 C 0.5819(4) 0.5470(3) 0.2297(3) 0.0386(13) Uani 1 1 d . . . . .
C69 C 0.4987(5) 0.5770(3) 0.1767(3) 0.0398(13) Uani 1 1 d . . . . .
H69 H 0.513167 0.578781 0.123785 0.048 Uiso 1 1 calc R U . . .
C70 C 0.3934(4) 0.6044(3) 0.2037(3) 0.0342(12) Uani 1 1 d . . . . .
H70 H 0.337074 0.624283 0.167971 0.041 Uiso 1 1 calc R U . . .
C71 C 0.1468(4) 0.5084(3) 0.3007(3) 0.0332(11) Uani 1 1 d . . . . .
C72 C 0.2116(6) 0.4427(3) 0.3120(4) 0.0532(16) Uani 1 1 d . . . . .
H72 H 0.268300 0.439533 0.353209 0.064 Uiso 1 1 calc R U . . .
C73 C 0.1931(7) 0.3818(4) 0.2628(5) 0.069(2) Uani 1 1 d . . . . .
H73 H 0.237702 0.338362 0.271534 0.083 Uiso 1 1 calc R U . . .
C74 C 0.1116(7) 0.3840(4) 0.2022(5) 0.0630(19) Uani 1 1 d . . . . .
H74 H 0.100302 0.342576 0.169563 0.076 Uiso 1 1 calc R U . . .
C75 C 0.0448(6) 0.4489(4) 0.1893(4) 0.0551(17) Uani 1 1 d . . . . .
H75 H -0.011845 0.451212 0.147996 0.066 Uiso 1 1 calc R U . . .
C76 C 0.0632(5) 0.5106(4) 0.2387(3) 0.0438(13) Uani 1 1 d . . . . .
H76 H 0.018498 0.553976 0.229778 0.053 Uiso 1 1 calc R U . . .
Br1 Br -0.23074(6) 0.47247(5) -0.30551(5) 0.0715(2) Uani 1 1 d . . . . .
Br2 Br 0.72653(6) 0.50909(5) 0.19312(4) 0.0684(2) Uani 1 1 d . . . . .
F1 F 0.5080(2) 0.38365(16) -0.13633(17) 0.0376(7) Uani 1 1 d . . . . .
F2 F 0.0248(3) 0.67682(16) 0.26950(16) 0.0366(7) Uani 1 1 d . . . . .
N1 N 0.5469(3) 0.5298(2) -0.0799(3) 0.0336(10) Uani 1 1 d . . . . .
N2 N 0.1119(4) 0.2734(2) -0.0750(3) 0.0368(11) Uani 1 1 d . . . . .
N3 N 0.1847(4) 0.2377(2) -0.1287(3) 0.0387(11) Uani 1 1 d . . . . .
N4 N -0.0374(3) 0.5757(2) 0.3989(2) 0.0336(10) Uani 1 1 d . . . . .
N5 N 0.4444(4) 0.7631(3) 0.3818(3) 0.0381(11) Uani 1 1 d . . . . .
N6 N 0.4127(4) 0.7948(2) 0.3079(3) 0.0365(10) Uani 1 1 d . . . . .
O1 O 0.6019(4) 0.6381(3) 0.0138(2) 0.0618(13) Uani 1 1 d . . . . .
O2 O 0.4419(3) 0.6527(2) -0.0875(3) 0.0509(11) Uani 1 1 d . . . . .
O3 O 0.4094(3) 0.5098(2) 0.01292(19) 0.0361(8) Uani 1 1 d . . . . .
O4 O 0.1102(3) 0.3807(2) -0.0019(2) 0.0456(10) Uani 1 1 d . . . . .
O5 O -0.0931(4) 0.5559(3) 0.5393(3) 0.0694(14) Uani 1 1 d . . . . .
O6 O 0.0584(3) 0.4760(3) 0.4805(3) 0.0599(12) Uani 1 1 d . . . . .
O7 O 0.1303(3) 0.6337(2) 0.4681(2) 0.0379(9) Uani 1 1 d . . . . .
O8 O 0.3646(3) 0.6845(2) 0.4708(2) 0.0482(11) Uani 1 1 d . . . . .
S1 S -0.04999(12) 0.51729(9) 0.47272(8) 0.0451(4) Uani 1 1 d . . . . .
S2 S 0.55392(13) 0.62174(8) -0.06330(8) 0.0404(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.371(8) . ?
C1 C2 1.384(7) . ?
C1 S2 1.768(5) . ?
C2 C3 1.385(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 C7 1.516(9) . ?
C5 C6 1.381(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.483(7) . ?
C8 C9 1.530(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 F1 1.408(6) . ?
C10 C14 1.525(7) . ?
C10 C11 1.533(7) . ?
C11 O3 1.437(6) . ?
C11 N1 1.479(6) . ?
C11 C17 1.552(6) . ?
C12 O3 1.439(6) . ?
C12 C13 1.521(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.521(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.589(7) . ?
C14 H14 0.9800 . ?
C15 C25 1.528(7) . ?
C15 C18 1.549(7) . ?
C15 C16 1.575(7) . ?
C16 C27 1.527(7) . ?
C16 C17 1.575(7) . ?
C16 H16 0.9800 . ?
C17 C33 1.523(7) . ?
C17 H17 0.9800 . ?
C18 O4 1.218(6) . ?
C18 N2 1.362(7) . ?
C19 C24 1.382(8) . ?
C19 C20 1.392(8) . ?
C19 N2 1.414(6) . ?
C20 C21 1.396(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.276(7) . ?
C25 C26 1.491(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.386(7) . ?
C27 C32 1.390(7) . ?
C28 C29 1.374(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(8) . ?
C30 Br1 1.899(5) . ?
C31 C32 1.388(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.368(8) . ?
C33 C38 1.400(8) . ?
C34 C35 1.391(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.385(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.368(8) . ?
C39 C44 1.380(9) . ?
C39 S1 1.773(6) . ?
C40 C41 1.403(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.348(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.397(11) . ?
C42 C45 1.512(10) . ?
C43 C44 1.392(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N4 1.489(7) . ?
C46 C47 1.520(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.517(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 F2 1.418(6) . ?
C48 C52 1.512(7) . ?
C48 C49 1.541(7) . ?
C49 O7 1.425(6) . ?
C49 N4 1.481(6) . ?
C49 C55 1.555(7) . ?
C50 O7 1.434(7) . ?
C50 C51 1.529(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.545(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.590(7) . ?
C52 H52 0.9800 . ?
C53 C63 1.518(7) . ?
C53 C56 1.536(7) . ?
C53 C54 1.569(7) . ?
C54 C65 1.514(7) . ?
C54 C55 1.552(7) . ?
C54 H54 0.9800 . ?
C55 C71 1.518(7) . ?
C55 H55 0.9800 . ?
C56 O8 1.216(6) . ?
C56 N5 1.369(7) . ?
C57 C58 1.377(8) . ?
C57 C62 1.384(8) . ?
C57 N5 1.418(7) . ?
C58 C59 1.392(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.369(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.371(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 N6 1.274(7) . ?
C63 C64 1.501(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.383(7) . ?
C65 C66 1.392(7) . ?
C66 C67 1.386(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.381(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(7) . ?
C68 Br2 1.898(5) . ?
C69 C70 1.382(7) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.385(7) . ?
C71 C72 1.387(8) . ?
C72 C73 1.382(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.352(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.389(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.394(8) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
N1 S2 1.661(4) . ?
N2 N3 1.413(6) . ?
N4 S1 1.648(4) . ?
N5 N6 1.417(6) . ?
O1 S2 1.433(4) . ?
O2 S2 1.420(4) . ?
O5 S1 1.437(5) . ?
O6 S1 1.425(4) . ?

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 C1 C2 121.1(5) . . ?
C6 C1 S2 119.5(4) . . ?
C2 C1 S2 119.3(5) . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 C7 121.2(7) . . ?
C3 C4 C7 121.0(7) . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.6(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 105.1(4) . . ?
N1 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
N1 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C10 C9 C8 102.7(4) . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
F1 C10 C9 104.8(4) . . ?
F1 C10 C14 109.1(4) . . ?
C9 C10 C14 120.4(5) . . ?
F1 C10 C11 108.2(4) . . ?
C9 C10 C11 103.4(4) . . ?
C14 C10 C11 110.3(4) . . ?
O3 C11 N1 104.2(4) . . ?
O3 C11 C10 107.2(4) . . ?
N1 C11 C10 101.7(4) . . ?
O3 C11 C17 112.1(4) . . ?
N1 C11 C17 117.9(4) . . ?
C10 C11 C17 112.6(4) . . ?
O3 C12 C13 110.8(4) . . ?
O3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.0(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C10 107.8(4) . . ?
C13 C14 C15 114.4(4) . . ?
C10 C14 C15 109.9(4) . . ?
C13 C14 H14 108.2 . . ?
C10 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C25 C15 C18 98.4(4) . . ?
C25 C15 C16 107.6(4) . . ?
C18 C15 C16 113.0(4) . . ?
C25 C15 C14 111.0(4) . . ?
C18 C15 C14 112.5(4) . . ?
C16 C15 C14 113.3(4) . . ?
C27 C16 C15 113.6(4) . . ?
C27 C16 C17 109.4(4) . . ?
C15 C16 C17 119.7(4) . . ?
C27 C16 H16 104.1 . . ?
C15 C16 H16 104.1 . . ?
C17 C16 H16 104.1 . . ?
C33 C17 C11 118.2(4) . . ?
C33 C17 C16 105.1(4) . . ?
C11 C17 C16 112.5(4) . . ?
C33 C17 H17 106.8 . . ?
C11 C17 H17 106.8 . . ?
C16 C17 H17 106.8 . . ?
O4 C18 N2 124.4(5) . . ?
O4 C18 C15 128.9(5) . . ?
N2 C18 C15 106.7(4) . . ?
C24 C19 C20 119.8(5) . . ?
C24 C19 N2 119.0(5) . . ?
C20 C19 N2 121.2(5) . . ?
C19 C20 C21 118.4(6) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.7(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 121.6(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N3 C25 C26 118.6(5) . . ?
N3 C25 C15 114.4(5) . . ?
C26 C25 C15 127.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.4(5) . . ?
C28 C27 C16 122.6(5) . . ?
C32 C27 C16 119.9(4) . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 Br1 120.3(5) . . ?
C29 C30 Br1 118.6(4) . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C27 121.7(5) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C34 C33 C38 118.4(5) . . ?
C34 C33 C17 119.1(5) . . ?
C38 C33 C17 122.2(5) . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.4(7) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C38 121.0(7) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C33 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 121.2(6) . . ?
C40 C39 S1 119.9(5) . . ?
C44 C39 S1 118.9(5) . . ?
C39 C40 C41 119.0(7) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 121.8(7) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 118.1(7) . . ?
C41 C42 C45 121.7(8) . . ?
C43 C42 C45 120.1(9) . . ?
C44 C43 C42 121.5(8) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C39 C44 C43 118.3(7) . . ?
C39 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 105.4(4) . . ?
N4 C46 H46A 110.7 . . ?
C47 C46 H46A 110.7 . . ?
N4 C46 H46B 110.7 . . ?
C47 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C48 C47 C46 103.0(4) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
F2 C48 C52 109.2(4) . . ?
F2 C48 C47 103.5(4) . . ?
C52 C48 C47 121.3(4) . . ?
F2 C48 C49 109.6(4) . . ?
C52 C48 C49 107.1(4) . . ?
C47 C48 C49 105.8(4) . . ?
O7 C49 N4 112.1(4) . . ?
O7 C49 C48 110.0(4) . . ?
N4 C49 C48 102.6(4) . . ?
O7 C49 C55 102.4(4) . . ?
N4 C49 C55 117.2(4) . . ?
C48 C49 C55 112.7(4) . . ?
O7 C50 C51 111.7(4) . . ?
O7 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O7 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 110.9(5) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C48 C52 C51 107.6(4) . . ?
C48 C52 C53 109.9(4) . . ?
C51 C52 C53 115.1(4) . . ?
C48 C52 H52 108.0 . . ?
C51 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C63 C53 C56 98.9(4) . . ?
C63 C53 C54 108.9(4) . . ?
C56 C53 C54 110.6(4) . . ?
C63 C53 C52 108.6(4) . . ?
C56 C53 C52 114.6(4) . . ?
C54 C53 C52 114.1(4) . . ?
C65 C54 C55 113.2(4) . . ?
C65 C54 C53 113.5(4) . . ?
C55 C54 C53 114.8(4) . . ?
C65 C54 H54 104.6 . . ?
C55 C54 H54 104.6 . . ?
C53 C54 H54 104.6 . . ?
C71 C55 C54 109.7(4) . . ?
C71 C55 C49 118.5(4) . . ?
C54 C55 C49 109.6(4) . . ?
C71 C55 H55 106.1 . . ?
C54 C55 H55 106.1 . . ?
C49 C55 H55 106.1 . . ?
O8 C56 N5 124.1(5) . . ?
O8 C56 C53 129.4(5) . . ?
N5 C56 C53 106.5(4) . . ?
C58 C57 C62 120.1(6) . . ?
C58 C57 N5 120.3(5) . . ?
C62 C57 N5 119.7(5) . . ?
C57 C58 C59 119.5(7) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 120.8(7) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.3(6) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C57 C62 C61 119.3(7) . . ?
C57 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
N6 C63 C64 120.8(5) . . ?
N6 C63 C53 114.7(5) . . ?
C64 C63 C53 124.5(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.3(5) . . ?
C70 C65 C54 118.8(4) . . ?
C66 C65 C54 123.9(5) . . ?
C67 C66 C65 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 Br2 119.1(4) . . ?
C67 C68 Br2 120.2(4) . . ?
C68 C69 C70 118.8(5) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C69 C70 C65 122.4(5) . . ?
C69 C70 H70 118.8 . . ?
C65 C70 H70 118.8 . . ?
C76 C71 C72 117.6(5) . . ?
C76 C71 C55 123.7(5) . . ?
C72 C71 C55 118.5(5) . . ?
C73 C72 C71 120.9(6) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C72 121.5(7) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 119.2(6) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C74 C75 C76 119.6(6) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 121.3(6) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C11 N1 C8 110.2(4) . . ?
C11 N1 S2 120.0(3) . . ?
C8 N1 S2 115.6(3) . . ?
C18 N2 N3 112.8(4) . . ?
C18 N2 C19 129.5(5) . . ?
N3 N2 C19 117.6(4) . . ?
C25 N3 N2 107.7(4) . . ?
C49 N4 C46 111.1(4) . . ?
C49 N4 S1 118.0(3) . . ?
C46 N4 S1 117.0(3) . . ?
C56 N5 N6 112.5(4) . . ?
C56 N5 C57 127.9(5) . . ?
N6 N5 C57 119.4(4) . . ?
C63 N6 N5 107.3(4) . . ?
C11 O3 C12 116.3(4) . . ?
C49 O7 C50 120.0(4) . . ?
O6 S1 O5 119.6(3) . . ?
O6 S1 N4 106.9(2) . . ?
O5 S1 N4 110.7(3) . . ?
O6 S1 C39 109.3(3) . . ?
O5 S1 C39 106.9(3) . . ?
N4 S1 C39 102.0(2) . . ?
O2 S2 O1 118.7(3) . . ?
O2 S2 N1 107.3(2) . . ?
O1 S2 N1 111.7(3) . . ?
O2 S2 C1 110.8(3) . . ?
O1 S2 C1 106.2(3) . . ?
N1 S2 C1 100.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.2(9) . . . . ?
S2 C1 C2 C3 175.7(5) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 3.5(10) . . . . ?
C2 C3 C4 C7 -175.1(6) . . . . ?
C3 C4 C5 C6 -3.2(10) . . . . ?
C7 C4 C5 C6 175.4(7) . . . . ?
C2 C1 C6 C5 2.5(9) . . . . ?
S2 C1 C6 C5 -175.4(5) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
N1 C8 C9 C10 25.0(6) . . . . ?
C8 C9 C10 F1 73.6(5) . . . . ?
C8 C9 C10 C14 -163.3(5) . . . . ?
C8 C9 C10 C11 -39.7(5) . . . . ?
F1 C10 C11 O3 179.0(3) . . . . ?
C9 C10 C11 O3 -70.2(5) . . . . ?
C14 C10 C11 O3 59.8(5) . . . . ?
F1 C10 C11 N1 -71.9(4) . . . . ?
C9 C10 C11 N1 38.8(5) . . . . ?
C14 C10 C11 N1 168.9(4) . . . . ?
F1 C10 C11 C17 55.2(5) . . . . ?
C9 C10 C11 C17 166.0(4) . . . . ?
C14 C10 C11 C17 -63.9(5) . . . . ?
O3 C12 C13 C14 -52.6(6) . . . . ?
C12 C13 C14 C10 55.9(5) . . . . ?
C12 C13 C14 C15 -66.7(6) . . . . ?
F1 C10 C14 C13 -178.8(4) . . . . ?
C9 C10 C14 C13 60.1(6) . . . . ?
C11 C10 C14 C13 -60.2(5) . . . . ?
F1 C10 C14 C15 -53.5(5) . . . . ?
C9 C10 C14 C15 -174.6(5) . . . . ?
C11 C10 C14 C15 65.1(5) . . . . ?
C13 C14 C15 C25 -136.6(5) . . . . ?
C10 C14 C15 C25 102.0(5) . . . . ?
C13 C14 C15 C18 -27.4(6) . . . . ?
C10 C14 C15 C18 -148.8(4) . . . . ?
C13 C14 C15 C16 102.3(5) . . . . ?
C10 C14 C15 C16 -19.1(6) . . . . ?
C25 C15 C16 C27 77.4(5) . . . . ?
C18 C15 C16 C27 -30.1(6) . . . . ?
C14 C15 C16 C27 -159.6(4) . . . . ?
C25 C15 C16 C17 -150.8(4) . . . . ?
C18 C15 C16 C17 101.7(5) . . . . ?
C14 C15 C16 C17 -27.7(6) . . . . ?
O3 C11 C17 C33 131.2(4) . . . . ?
N1 C11 C17 C33 10.2(6) . . . . ?
C10 C11 C17 C33 -107.8(5) . . . . ?
O3 C11 C17 C16 -106.0(4) . . . . ?
N1 C11 C17 C16 133.0(4) . . . . ?
C10 C11 C17 C16 15.0(5) . . . . ?
C27 C16 C17 C33 -66.5(5) . . . . ?
C15 C16 C17 C33 159.9(4) . . . . ?
C27 C16 C17 C11 163.5(4) . . . . ?
C15 C16 C17 C11 29.9(6) . . . . ?
C25 C15 C18 O4 180.0(6) . . . . ?
C16 C15 C18 O4 -66.8(7) . . . . ?
C14 C15 C18 O4 63.0(7) . . . . ?
C25 C15 C18 N2 -0.6(5) . . . . ?
C16 C15 C18 N2 112.6(5) . . . . ?
C14 C15 C18 N2 -117.6(5) . . . . ?
C24 C19 C20 C21 0.2(9) . . . . ?
N2 C19 C20 C21 180.0(6) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C19 0.5(10) . . . . ?
C20 C19 C24 C23 -0.7(9) . . . . ?
N2 C19 C24 C23 179.6(6) . . . . ?
C18 C15 C25 N3 0.6(6) . . . . ?
C16 C15 C25 N3 -116.8(5) . . . . ?
C14 C15 C25 N3 118.7(5) . . . . ?
C18 C15 C25 C26 -179.3(6) . . . . ?
C16 C15 C25 C26 63.2(7) . . . . ?
C14 C15 C25 C26 -61.3(7) . . . . ?
C15 C16 C27 C28 77.8(6) . . . . ?
C17 C16 C27 C28 -58.8(6) . . . . ?
C15 C16 C27 C32 -104.6(5) . . . . ?
C17 C16 C27 C32 118.7(5) . . . . ?
C32 C27 C28 C29 2.2(8) . . . . ?
C16 C27 C28 C29 179.8(5) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 -0.8(9) . . . . ?
C28 C29 C30 Br1 177.5(4) . . . . ?
C29 C30 C31 C32 2.3(9) . . . . ?
Br1 C30 C31 C32 -175.9(4) . . . . ?
C30 C31 C32 C27 -1.6(9) . . . . ?
C28 C27 C32 C31 -0.7(8) . . . . ?
C16 C27 C32 C31 -178.4(5) . . . . ?
C11 C17 C33 C34 -129.2(5) . . . . ?
C16 C17 C33 C34 104.3(6) . . . . ?
C11 C17 C33 C38 57.3(7) . . . . ?
C16 C17 C33 C38 -69.2(6) . . . . ?
C38 C33 C34 C35 1.8(9) . . . . ?
C17 C33 C34 C35 -171.9(6) . . . . ?
C33 C34 C35 C36 0.0(12) . . . . ?
C34 C35 C36 C37 -1.7(13) . . . . ?
C35 C36 C37 C38 1.4(12) . . . . ?
C36 C37 C38 C33 0.5(10) . . . . ?
C34 C33 C38 C37 -2.1(8) . . . . ?
C17 C33 C38 C37 171.4(5) . . . . ?
C44 C39 C40 C41 -1.5(9) . . . . ?
S1 C39 C40 C41 -179.2(5) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C43 2.5(11) . . . . ?
C40 C41 C42 C45 -176.1(7) . . . . ?
C41 C42 C43 C44 -2.5(11) . . . . ?
C45 C42 C43 C44 176.2(7) . . . . ?
C40 C39 C44 C43 1.6(10) . . . . ?
S1 C39 C44 C43 179.2(5) . . . . ?
C42 C43 C44 C39 0.5(11) . . . . ?
N4 C46 C47 C48 27.2(6) . . . . ?
C46 C47 C48 F2 80.0(5) . . . . ?
C46 C47 C48 C52 -157.2(5) . . . . ?
C46 C47 C48 C49 -35.2(5) . . . . ?
F2 C48 C49 O7 158.8(4) . . . . ?
C52 C48 C49 O7 40.5(5) . . . . ?
C47 C48 C49 O7 -90.2(5) . . . . ?
F2 C48 C49 N4 -81.7(4) . . . . ?
C52 C48 C49 N4 160.0(4) . . . . ?
C47 C48 C49 N4 29.3(5) . . . . ?
F2 C48 C49 C55 45.3(5) . . . . ?
C52 C48 C49 C55 -73.0(5) . . . . ?
C47 C48 C49 C55 156.3(4) . . . . ?
O7 C50 C51 C52 19.5(7) . . . . ?
F2 C48 C52 C51 169.6(4) . . . . ?
C47 C48 C52 C51 49.5(6) . . . . ?
C49 C48 C52 C51 -71.8(5) . . . . ?
F2 C48 C52 C53 -64.4(5) . . . . ?
C47 C48 C52 C53 175.6(5) . . . . ?
C49 C48 C52 C53 54.2(5) . . . . ?
C50 C51 C52 C48 39.6(6) . . . . ?
C50 C51 C52 C53 -83.3(6) . . . . ?
C48 C52 C53 C63 124.1(4) . . . . ?
C51 C52 C53 C63 -114.3(5) . . . . ?
C48 C52 C53 C56 -126.5(5) . . . . ?
C51 C52 C53 C56 -4.8(6) . . . . ?
C48 C52 C53 C54 2.4(6) . . . . ?
C51 C52 C53 C54 124.0(5) . . . . ?
C63 C53 C54 C65 57.4(5) . . . . ?
C56 C53 C54 C65 -50.3(5) . . . . ?
C52 C53 C54 C65 178.9(4) . . . . ?
C63 C53 C54 C55 -170.2(4) . . . . ?
C56 C53 C54 C55 82.2(5) . . . . ?
C52 C53 C54 C55 -48.7(6) . . . . ?
C65 C54 C55 C71 -63.3(5) . . . . ?
C53 C54 C55 C71 164.1(4) . . . . ?
C65 C54 C55 C49 165.0(4) . . . . ?
C53 C54 C55 C49 32.5(5) . . . . ?
O7 C49 C55 C71 140.9(4) . . . . ?
N4 C49 C55 C71 17.8(6) . . . . ?
C48 C49 C55 C71 -101.0(5) . . . . ?
O7 C49 C55 C54 -92.3(4) . . . . ?
N4 C49 C55 C54 144.6(4) . . . . ?
C48 C49 C55 C54 25.8(5) . . . . ?
C63 C53 C56 O8 179.9(6) . . . . ?
C54 C53 C56 O8 -65.9(7) . . . . ?
C52 C53 C56 O8 64.7(8) . . . . ?
C63 C53 C56 N5 -1.6(5) . . . . ?
C54 C53 C56 N5 112.6(5) . . . . ?
C52 C53 C56 N5 -116.9(5) . . . . ?
C62 C57 C58 C59 2.4(9) . . . . ?
N5 C57 C58 C59 -177.8(6) . . . . ?
C57 C58 C59 C60 -1.3(10) . . . . ?
C58 C59 C60 C61 -0.8(11) . . . . ?
C59 C60 C61 C62 1.9(11) . . . . ?
C58 C57 C62 C61 -1.4(9) . . . . ?
N5 C57 C62 C61 178.8(6) . . . . ?
C60 C61 C62 C57 -0.8(10) . . . . ?
C56 C53 C63 N6 -0.1(6) . . . . ?
C54 C53 C63 N6 -115.5(5) . . . . ?
C52 C53 C63 N6 119.7(5) . . . . ?
C56 C53 C63 C64 179.6(5) . . . . ?
C54 C53 C63 C64 64.1(6) . . . . ?
C52 C53 C63 C64 -60.6(6) . . . . ?
C55 C54 C65 C70 123.9(5) . . . . ?
C53 C54 C65 C70 -102.8(5) . . . . ?
C55 C54 C65 C66 -55.5(7) . . . . ?
C53 C54 C65 C66 77.7(6) . . . . ?
C70 C65 C66 C67 -0.7(8) . . . . ?
C54 C65 C66 C67 178.8(5) . . . . ?
C65 C66 C67 C68 0.1(9) . . . . ?
C66 C67 C68 C69 0.8(9) . . . . ?
C66 C67 C68 Br2 179.8(4) . . . . ?
C67 C68 C69 C70 -1.1(8) . . . . ?
Br2 C68 C69 C70 179.9(4) . . . . ?
C68 C69 C70 C65 0.5(8) . . . . ?
C66 C65 C70 C69 0.4(8) . . . . ?
C54 C65 C70 C69 -179.1(5) . . . . ?
C54 C55 C71 C76 -71.9(6) . . . . ?
C49 C55 C71 C76 54.9(7) . . . . ?
C54 C55 C71 C72 102.9(5) . . . . ?
C49 C55 C71 C72 -130.4(5) . . . . ?
C76 C71 C72 C73 0.1(9) . . . . ?
C55 C71 C72 C73 -174.9(6) . . . . ?
C71 C72 C73 C74 0.0(11) . . . . ?
C72 C73 C74 C75 -0.1(11) . . . . ?
C73 C74 C75 C76 0.2(10) . . . . ?
C72 C71 C76 C75 0.0(8) . . . . ?
C55 C71 C76 C75 174.8(5) . . . . ?
C74 C75 C76 C71 -0.2(9) . . . . ?
O3 C11 N1 C8 87.9(5) . . . . ?
C10 C11 N1 C8 -23.5(5) . . . . ?
C17 C11 N1 C8 -147.2(5) . . . . ?
O3 C11 N1 S2 -50.1(5) . . . . ?
C10 C11 N1 S2 -161.5(3) . . . . ?
C17 C11 N1 S2 74.8(5) . . . . ?
C9 C8 N1 C11 -0.7(6) . . . . ?
C9 C8 N1 S2 139.3(4) . . . . ?
O4 C18 N2 N3 179.9(5) . . . . ?
C15 C18 N2 N3 0.5(6) . . . . ?
O4 C18 N2 C19 -3.8(9) . . . . ?
C15 C18 N2 C19 176.7(5) . . . . ?
C24 C19 N2 C18 -167.1(5) . . . . ?
C20 C19 N2 C18 13.1(9) . . . . ?
C24 C19 N2 N3 8.9(7) . . . . ?
C20 C19 N2 N3 -170.8(5) . . . . ?
C26 C25 N3 N2 179.6(5) . . . . ?
C15 C25 N3 N2 -0.4(6) . . . . ?
C18 N2 N3 C25 -0.1(6) . . . . ?
C19 N2 N3 C25 -176.8(5) . . . . ?
O7 C49 N4 C46 105.9(5) . . . . ?
C48 C49 N4 C46 -12.1(5) . . . . ?
C55 C49 N4 C46 -136.2(5) . . . . ?
O7 C49 N4 S1 -33.2(5) . . . . ?
C48 C49 N4 S1 -151.2(3) . . . . ?
C55 C49 N4 S1 84.8(5) . . . . ?
C47 C46 N4 C49 -9.4(6) . . . . ?
C47 C46 N4 S1 130.1(4) . . . . ?
O8 C56 N5 N6 -178.6(5) . . . . ?
C53 C56 N5 N6 2.8(6) . . . . ?
O8 C56 N5 C57 -4.2(9) . . . . ?
C53 C56 N5 C57 177.2(5) . . . . ?
C58 C57 N5 C56 31.2(9) . . . . ?
C62 C57 N5 C56 -148.9(6) . . . . ?
C58 C57 N5 N6 -154.7(5) . . . . ?
C62 C57 N5 N6 25.1(8) . . . . ?
C64 C63 N6 N5 -178.0(5) . . . . ?
C53 C63 N6 N5 1.7(6) . . . . ?
C56 N5 N6 C63 -2.9(6) . . . . ?
C57 N5 N6 C63 -177.8(5) . . . . ?
N1 C11 O3 C12 -165.7(4) . . . . ?
C10 C11 O3 C12 -58.4(5) . . . . ?
C17 C11 O3 C12 65.7(5) . . . . ?
C13 C12 O3 C11 55.7(6) . . . . ?
N4 C49 O7 C50 -90.8(5) . . . . ?
C48 C49 O7 C50 22.7(6) . . . . ?
C55 C49 O7 C50 142.7(4) . . . . ?
C51 C50 O7 C49 -55.4(6) . . . . ?
C49 N4 S1 O6 -43.3(4) . . . . ?
C46 N4 S1 O6 -180.0(4) . . . . ?
C49 N4 S1 O5 88.5(4) . . . . ?
C46 N4 S1 O5 -48.2(5) . . . . ?
C49 N4 S1 C39 -157.9(4) . . . . ?
C46 N4 S1 C39 65.4(5) . . . . ?
C40 C39 S1 O6 131.6(5) . . . . ?
C44 C39 S1 O6 -46.1(6) . . . . ?
C40 C39 S1 O5 0.8(6) . . . . ?
C44 C39 S1 O5 -176.8(5) . . . . ?
C40 C39 S1 N4 -115.5(5) . . . . ?
C44 C39 S1 N4 66.8(5) . . . . ?
C11 N1 S2 O2 -39.1(4) . . . . ?
C8 N1 S2 O2 -175.0(4) . . . . ?
C11 N1 S2 O1 92.7(4) . . . . ?
C8 N1 S2 O1 -43.2(5) . . . . ?
C11 N1 S2 C1 -155.0(4) . . . . ?
C8 N1 S2 C1 69.1(4) . . . . ?
C6 C1 S2 O2 -33.0(6) . . . . ?
C2 C1 S2 O2 149.1(5) . . . . ?
C6 C1 S2 O1 -163.2(5) . . . . ?
C2 C1 S2 O1 18.9(6) . . . . ?
C6 C1 S2 N1 80.3(5) . . . . ?
C2 C1 S2 N1 -97.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A O1 0.97 2.52 2.997(8) 110.4 . yes
C12 H12A O4 0.97 2.23 2.924(6) 127.9 . yes
C20 H20 O4 0.93 2.28 2.875(7) 121.6 . yes
C40 H40 Br1 0.93 3.10 3.810(7) 134.5 1_556 yes
C46 H46B Br2 0.97 3.10 4.027(6) 159.7 1_455 yes
C58 H58 O8 0.93 2.40 2.902(7) 113.6 . yes
C64 H64C F1 0.96 2.55 3.441(6) 154.6 2_655 yes
C69 H69 O1 0.93 2.42 3.262(7) 150.9 . yes
C69 H69 O3 0.93 2.50 3.168(6) 128.8 . yes

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.050


# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
