# 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 2178406'
loop_
_audit_author_name
_audit_author_address
'Shiva Prasad M'
;Central University of Tamil Nadu
India
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-07-13 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         'C42 H40 Br N3 O5 S'
_chemical_formula_sum            'C42 H40 Br N3 O5 S'
_chemical_formula_weight         778.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.659(7)
_cell_length_b                   17.867(9)
_cell_length_c                   31.896(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7784(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)

_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.06
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_T_max  0.7361
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81398
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13677
_reflns_number_gt                7640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_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-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+2.0611P] 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 
;
 Flack x determined using 2436 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13677
_refine_ls_number_parameters     956
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_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 0.5313(7) 0.4964(5) 0.5450(3) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.465414 0.502920 0.551279 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5747(9) 0.4294(6) 0.5541(3) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.538971 0.391243 0.566747 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6714(9) 0.4194(5) 0.5444(4) 0.071(3) Uani 1 1 d . . . . .
C4 C 0.7241(7) 0.4758(6) 0.5263(3) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.789955 0.468732 0.520100 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6800(6) 0.5426(5) 0.5174(3) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.716358 0.580553 0.504845 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5820(5) 0.5549(5) 0.5267(3) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.5304(5) 0.6262(4) 0.5148(2) 0.0388(19) Uani 1 1 d . . . . .
H7 H 0.462904 0.620264 0.524688 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5717(5) 0.6959(4) 0.5387(2) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.642774 0.697805 0.534594 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5512(5) 0.6852(4) 0.5849(2) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.6208(6) 0.6533(5) 0.6109(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.683730 0.644592 0.600958 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5965(9) 0.6343(5) 0.6521(3) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.642925 0.611061 0.668986 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5067(9) 0.6492(6) 0.6678(3) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.491747 0.636822 0.695434 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4384(8) 0.6825(7) 0.6429(3) 0.079(3) Uani 1 1 d . . . . .
H13 H 0.376672 0.693168 0.653701 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4595(6) 0.7005(5) 0.6020(3) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.411921 0.723204 0.585481 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5272(5) 0.7648(4) 0.5200(2) 0.0372(19) Uani 1 1 d . . . . .
C16 C 0.4714(5) 0.7689(5) 0.4860(2) 0.041(2) Uani 1 1 d . . . . .
C17 C 0.4485(5) 0.7026(5) 0.4586(2) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.385058 0.683614 0.468171 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5222(5) 0.6392(4) 0.4664(2) 0.0380(19) Uani 1 1 d . . . . .
C19 C 0.4940(5) 0.5683(5) 0.4434(3) 0.046(2) Uani 1 1 d . . . . .
C20 C 0.6250(5) 0.6520(5) 0.4476(2) 0.0400(19) Uani 1 1 d . . . . .
C21 C 0.3981(5) 0.5298(5) 0.4472(3) 0.069(3) Uani 1 1 d . . . . .
H21A H 0.357565 0.556249 0.466881 0.103 Uiso 1 1 calc R U . . .
H21B H 0.366443 0.528690 0.420374 0.103 Uiso 1 1 calc R U . . .
H21C H 0.408141 0.479507 0.456950 0.103 Uiso 1 1 calc R U . . .
C22 C 0.4287(6) 0.8458(5) 0.4806(3) 0.058(3) Uani 1 1 d . . . . .
H22A H 0.358792 0.843438 0.475426 0.070 Uiso 1 1 calc R U . . .
H22B H 0.460059 0.872336 0.457755 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4502(5) 0.8830(5) 0.5224(3) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.472047 0.934176 0.518284 0.061 Uiso 1 1 calc R U . . .
H23B H 0.392440 0.883323 0.540045 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6747(5) 0.9178(5) 0.5020(2) 0.0389(19) Uani 1 1 d . . . . .
C25 C 0.7100(5) 0.8711(5) 0.4703(3) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.713167 0.819669 0.474598 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7403(6) 0.9014(6) 0.4326(3) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.762322 0.869707 0.411500 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7386(7) 0.9776(6) 0.4257(3) 0.069(3) Uani 1 1 d . . . . .
C28 C 0.7049(7) 1.0236(6) 0.4580(3) 0.073(3) Uani 1 1 d . . . . .
H28 H 0.705017 1.075123 0.454071 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6717(6) 0.9956(5) 0.4953(3) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.647471 1.027443 0.515936 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7729(9) 1.0095(7) 0.3838(4) 0.109(4) Uani 1 1 d . . . . .
H30A H 0.766928 1.063069 0.384224 0.163 Uiso 1 1 calc R U . . .
H30B H 0.840107 0.996074 0.379200 0.163 Uiso 1 1 calc R U . . .
H30C H 0.733296 0.989549 0.361592 0.163 Uiso 1 1 calc R U . . .
C31 C 0.7309(6) 0.5731(5) 0.4028(3) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.7652(6) 0.5013(6) 0.4079(3) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.728238 0.466393 0.422560 0.080 Uiso 1 1 calc R U . . .
C33 C 0.8552(6) 0.4811(6) 0.3911(4) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.878135 0.432430 0.394148 0.095 Uiso 1 1 calc R U . . .
C34 C 0.9093(7) 0.5321(7) 0.3703(3) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.969485 0.518525 0.359040 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8756(7) 0.6045(7) 0.3658(3) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.913409 0.639708 0.351660 0.082 Uiso 1 1 calc R U . . .
C36 C 0.7856(6) 0.6245(5) 0.3822(3) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.762753 0.673218 0.379040 0.069 Uiso 1 1 calc R U . . .
C37 C 0.4350(5) 0.7220(5) 0.4113(3) 0.055(2) Uani 1 1 d . . . . .
H37A H 0.416893 0.676436 0.396735 0.066 Uiso 1 1 calc R U . . .
H37B H 0.380263 0.756306 0.408949 0.066 Uiso 1 1 calc R U . . .
C38 C 0.5197(6) 0.7556(5) 0.3890(3) 0.055(2) Uani 1 1 d . . . . .
H38 H 0.556210 0.791390 0.403262 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5469(6) 0.7388(5) 0.3510(3) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.515048 0.699930 0.337133 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6262(8) 0.7790(7) 0.3290(3) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.7109(11) 0.7986(8) 0.2639(4) 0.129(5) Uani 1 1 d . . . . .
H41A H 0.708999 0.852279 0.268292 0.155 Uiso 1 1 calc R U . . .
H41B H 0.774851 0.780187 0.272265 0.155 Uiso 1 1 calc R U . . .
C42 C 0.6920(12) 0.7809(9) 0.2209(5) 0.140(6) Uani 1 1 d . . . . .
H42A H 0.740884 0.803949 0.203493 0.211 Uiso 1 1 calc R U . . .
H42B H 0.694003 0.727623 0.217081 0.211 Uiso 1 1 calc R U . . .
H42C H 0.628505 0.799328 0.213130 0.211 Uiso 1 1 calc R U . . .
N1 N 0.5301(4) 0.8363(4) 0.54168(18) 0.0397(16) Uani 1 1 d . . . . .
N2 N 0.6399(4) 0.5937(4) 0.4210(2) 0.0437(17) Uani 1 1 d . . . . .
N3 N 0.5604(4) 0.5429(4) 0.4188(2) 0.0491(18) Uani 1 1 d . . . . .
O1 O 0.6153(4) 0.9417(4) 0.57727(17) 0.0622(17) Uani 1 1 d . . . . .
O2 O 0.7033(3) 0.8226(3) 0.56278(16) 0.0525(15) Uani 1 1 d . . . . .
O3 O 0.6846(3) 0.6996(3) 0.45629(16) 0.0454(14) Uani 1 1 d . . . . .
O4 O 0.6811(7) 0.8227(7) 0.3445(3) 0.136(4) Uani 1 1 d . . . . .
O5 O 0.6315(6) 0.7606(4) 0.2890(2) 0.097(2) Uani 1 1 d . . . . .
S1 S 0.63521(14) 0.87975(13) 0.54996(7) 0.0446(5) Uani 1 1 d . . . . .
Br1 Br 0.73241(12) 0.32562(8) 0.55566(6) 0.1428(7) Uani 1 1 d . . . . .
C43 C 0.8539(6) 0.9637(5) 0.7533(3) 0.054(2) Uani 1 1 d . U . . .
H43 H 0.826023 0.949012 0.778642 0.065 Uiso 1 1 calc R U . . .
C44 C 0.9501(6) 0.9513(5) 0.7460(3) 0.058(2) Uani 1 1 d . U . . .
H44 H 0.986873 0.926413 0.766170 0.069 Uiso 1 1 calc R U . . .
C45 C 0.9957(6) 0.9743(5) 0.7094(3) 0.056(2) Uani 1 1 d . U . . .
C46 C 0.9393(6) 1.0097(5) 0.6797(3) 0.065(3) Uani 1 1 d . U . . .
H46 H 0.968421 1.025803 0.654936 0.078 Uiso 1 1 calc R U . . .
C47 C 0.8405(6) 1.0220(5) 0.6858(3) 0.062(3) Uani 1 1 d . U . . .
H47 H 0.803275 1.045886 0.665392 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7974(6) 0.9982(5) 0.7231(3) 0.049(2) Uani 1 1 d . U . . .
C49 C 1.1033(6) 0.9613(6) 0.7011(4) 0.087(3) Uani 1 1 d . U . . .
H49A H 1.132130 0.936145 0.724631 0.130 Uiso 1 1 calc R U . . .
H49B H 1.110685 0.931017 0.676434 0.130 Uiso 1 1 calc R U . . .
H49C H 1.135323 1.008538 0.696895 0.130 Uiso 1 1 calc R U . . .
C50 C 0.6506(6) 0.8989(5) 0.6723(3) 0.056(2) Uani 1 1 d . . . . .
H50A H 0.679887 0.939537 0.656491 0.068 Uiso 1 1 calc R U . . .
H50B H 0.592832 0.881545 0.657498 0.068 Uiso 1 1 calc R U . . .
C51 C 0.7229(6) 0.8358(5) 0.6783(2) 0.048(2) Uani 1 1 d . . . . .
H51A H 0.712204 0.796137 0.658023 0.057 Uiso 1 1 calc R U . . .
H51B H 0.789796 0.853504 0.675916 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7007(5) 0.8096(5) 0.7223(2) 0.042(2) Uani 1 1 d . . . . .
C53 C 0.6457(5) 0.8602(4) 0.7419(2) 0.0373(19) Uani 1 1 d . . . . .
C54 C 0.6017(5) 0.8506(4) 0.7853(2) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.641528 0.877998 0.805734 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6024(5) 0.7654(4) 0.7966(2) 0.0389(19) Uani 1 1 d . . . . .
H55 H 0.555715 0.741151 0.777586 0.047 Uiso 1 1 calc R U . . .
C56 C 0.7050(5) 0.7288(4) 0.7875(2) 0.0365(19) Uani 1 1 d . . . . .
C57 C 0.7299(5) 0.7360(4) 0.7399(2) 0.0395(19) Uani 1 1 d . . . . .
H57 H 0.690917 0.698012 0.725309 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7074(6) 0.6482(4) 0.8008(3) 0.0406(19) Uani 1 1 d . . . . .
C59 C 0.7858(6) 0.7606(5) 0.8156(3) 0.045(2) Uani 1 1 d . . . . .
C60 C 0.6456(6) 0.5873(5) 0.7822(3) 0.061(3) Uani 1 1 d . . . . .
H60A H 0.601700 0.608407 0.761937 0.091 Uiso 1 1 calc R U . . .
H60B H 0.687085 0.551095 0.768862 0.091 Uiso 1 1 calc R U . . .
H60C H 0.608598 0.563466 0.804046 0.091 Uiso 1 1 calc R U . . .
C61 C 0.5689(6) 0.7474(4) 0.8407(3) 0.042(2) Uani 1 1 d . . . . .
C62 C 0.6153(6) 0.7764(5) 0.8762(3) 0.052(2) Uani 1 1 d . . . . .
H62 H 0.665534 0.811159 0.873080 0.063 Uiso 1 1 calc R U . . .
C63 C 0.5871(7) 0.7539(6) 0.9157(3) 0.069(3) Uani 1 1 d . . . . .
H63 H 0.619242 0.773310 0.939009 0.082 Uiso 1 1 calc R U . . .
C64 C 0.5135(8) 0.7040(5) 0.9213(3) 0.070(3) Uani 1 1 d . . . . .
C65 C 0.4640(7) 0.6761(6) 0.8868(3) 0.069(3) Uani 1 1 d . . . . .
H65 H 0.413095 0.642057 0.890161 0.083 Uiso 1 1 calc R U . . .
C66 C 0.4915(6) 0.6998(5) 0.8469(3) 0.055(2) Uani 1 1 d . . . . .
H66 H 0.456500 0.682766 0.823750 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4954(5) 0.8781(4) 0.7878(2) 0.0436(19) Uani 1 1 d . U . . .
C68 C 0.4609(7) 0.9163(5) 0.8222(3) 0.060(2) Uani 1 1 d . U . . .
H68 H 0.504324 0.928836 0.843559 0.072 Uiso 1 1 calc R U . . .
C69 C 0.3638(7) 0.9364(6) 0.8260(4) 0.072(3) Uani 1 1 d . U . . .
H69 H 0.341545 0.959745 0.850277 0.087 Uiso 1 1 calc R U . . .
C70 C 0.3015(7) 0.9219(6) 0.7943(4) 0.077(3) Uani 1 1 d . U . . .
H70 H 0.236277 0.936230 0.796437 0.093 Uiso 1 1 calc R U . . .
C71 C 0.3339(6) 0.8857(6) 0.7584(3) 0.068(3) Uani 1 1 d . U . . .
H71 H 0.290976 0.876823 0.736288 0.082 Uiso 1 1 calc R U . . .
C72 C 0.4298(6) 0.8632(5) 0.7557(3) 0.056(2) Uani 1 1 d . U . . .
H72 H 0.451110 0.837535 0.731989 0.068 Uiso 1 1 calc R U . . .
C73 C 0.8737(10) 0.6781(8) 0.9083(4) 0.129(5) Uani 1 1 d D U . . .
H73 H 0.809842 0.665199 0.915283 0.154 Uiso 1 1 calc R U . . .
C74 C 0.9477(13) 0.6739(9) 0.9389(5) 0.146(5) Uani 1 1 d . U . . .
H74 H 0.933562 0.658372 0.966022 0.175 Uiso 1 1 calc R U . . .
C75 C 1.0375(13) 0.6924(8) 0.9280(6) 0.137(6) Uani 1 1 d . U . . .
H75 H 1.086550 0.690514 0.948190 0.164 Uiso 1 1 calc R U . . .
C76 C 1.0610(11) 0.7139(11) 0.8890(6) 0.160(6) Uani 1 1 d . U . . .
H76 H 1.125626 0.724542 0.882130 0.192 Uiso 1 1 calc R U . . .
C77 C 0.9860(11) 0.7201(9) 0.8583(4) 0.134(5) Uani 1 1 d . U . . .
H77 H 0.999934 0.737311 0.831417 0.161 Uiso 1 1 calc R U . . .
C78 C 0.8942(7) 0.7005(5) 0.8692(3) 0.062(3) Uani 1 1 d D U . . .
C79 C 0.8406(6) 0.7162(5) 0.7317(3) 0.053(2) Uani 1 1 d . . . . .
H79A H 0.878391 0.762107 0.730270 0.064 Uiso 1 1 calc R U . . .
H79B H 0.865394 0.686854 0.754989 0.064 Uiso 1 1 calc R U . . .
C80 C 0.8534(5) 0.6744(5) 0.6930(3) 0.053(2) Uani 1 1 d . . . . .
H80 H 0.835217 0.698288 0.668303 0.064 Uiso 1 1 calc R U . . .
C81 C 0.8885(6) 0.6057(5) 0.6895(3) 0.056(2) Uani 1 1 d . . . . .
H81 H 0.911857 0.582303 0.713496 0.067 Uiso 1 1 calc R U . . .
C82 C 0.8926(8) 0.5644(7) 0.6498(4) 0.071(3) Uani 1 1 d . . . . .
C83 C 0.9065(16) 0.4362(16) 0.6218(9) 0.109(8) Uani 0.58(2) 1 d D U P A 1
H83A H 0.891033 0.387581 0.633532 0.131 Uiso 0.58(2) 1 calc R U P A 1
H83B H 0.855242 0.451342 0.602468 0.131 Uiso 0.58(2) 1 calc R U P A 1
C84 C 1.005(2) 0.438(2) 0.6018(11) 0.150(11) Uani 0.58(2) 1 d D U P A 1
H84A H 1.006639 0.402683 0.578986 0.225 Uiso 0.58(2) 1 calc R U P A 1
H84B H 1.018348 0.487062 0.591495 0.225 Uiso 0.58(2) 1 calc R U P A 1
H84C H 1.053703 0.424077 0.622181 0.225 Uiso 0.58(2) 1 calc R U P A 1
C83' C 0.958(4) 0.4660(18) 0.6129(9) 0.117(11) Uani 0.42(2) 1 d D U P A 2
H83C H 0.905569 0.470814 0.592587 0.141 Uiso 0.42(2) 1 calc R U P A 2
H83D H 1.014209 0.494047 0.602981 0.141 Uiso 0.42(2) 1 calc R U P A 2
C84' C 0.985(4) 0.3845(18) 0.6192(14) 0.145(13) Uani 0.42(2) 1 d D U P A 2
H84D H 1.005868 0.363479 0.593079 0.218 Uiso 0.42(2) 1 calc R U P A 2
H84E H 1.036311 0.380703 0.639475 0.218 Uiso 0.42(2) 1 calc R U P A 2
H84F H 0.928257 0.357595 0.629136 0.218 Uiso 0.42(2) 1 calc R U P A 2
O6 O 0.6499(4) 1.0148(3) 0.7742(2) 0.0673(18) Uani 1 1 d . . . . .
O7 O 0.6334(4) 1.0599(4) 0.7006(2) 0.081(2) Uani 1 1 d . . . . .
O8 O 0.8145(4) 0.8256(3) 0.81789(17) 0.0537(15) Uani 1 1 d . . . . .
O9 O 0.8683(6) 0.5894(4) 0.6161(2) 0.093(2) Uani 1 1 d . . . . .
O10 O 0.9250(6) 0.4951(5) 0.6557(3) 0.112(3) Uani 1 1 d D . . . .
N4 N 0.6246(4) 0.9241(4) 0.7158(2) 0.0462(17) Uani 1 1 d . . . . .
N5 N 0.7717(5) 0.6333(4) 0.8287(2) 0.0517(18) Uani 1 1 d . . . . .
N6 N 0.8188(5) 0.7016(4) 0.8382(2) 0.0510(18) Uani 1 1 d . . . . .
S2 S 0.66994(15) 1.00622(13) 0.73034(8) 0.0558(6) Uani 1 1 d . . . . .
Br2 Br 0.48065(13) 0.67081(9) 0.97584(4) 0.1322(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(13) . ?
C1 C6 1.381(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(13) . ?
C3 Br1 1.905(9) . ?
C4 C5 1.367(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.505(11) . ?
C7 C18 1.564(10) . ?
C7 C8 1.566(10) . ?
C7 H7 0.9800 . ?
C8 C15 1.498(10) . ?
C8 C9 1.511(10) . ?
C8 H8 0.9800 . ?
C9 C10 1.383(10) . ?
C9 C14 1.393(10) . ?
C10 C11 1.397(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.351(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.325(9) . ?
C15 N1 1.454(9) . ?
C16 C22 1.504(11) . ?
C16 C17 1.506(11) . ?
C17 C18 1.535(10) . ?
C17 C37 1.558(11) . ?
C17 H17 0.9800 . ?
C18 C19 1.514(10) . ?
C18 C20 1.544(10) . ?
C19 N3 1.282(9) . ?
C19 C21 1.485(10) . ?
C20 O3 1.210(9) . ?
C20 N2 1.358(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.516(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N1 1.505(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.397(10) . ?
C24 C29 1.406(11) . ?
C24 S1 1.758(8) . ?
C25 C26 1.382(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.397(13) . ?
C27 C30 1.527(13) . ?
C28 C29 1.368(12) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.354(11) . ?
C31 C32 1.375(12) . ?
C31 N2 1.421(9) . ?
C32 C33 1.389(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.346(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.485(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.304(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.478(13) . ?
C39 H39 0.9300 . ?
C40 O4 1.191(12) . ?
C40 O5 1.319(11) . ?
C41 C42 1.433(17) . ?
C41 O5 1.509(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 S1 1.654(6) . ?
N2 N3 1.418(8) . ?
O1 S1 1.434(6) . ?
O2 S1 1.441(5) . ?
C43 C44 1.353(11) . ?
C43 C48 1.381(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(12) . ?
C45 C49 1.511(12) . ?
C46 C47 1.382(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(11) . ?
C47 H47 0.9300 . ?
C48 S2 1.763(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N4 1.501(10) . ?
C50 C51 1.512(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.510(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.331(10) . ?
C52 C57 1.486(11) . ?
C53 N4 1.443(9) . ?
C53 C54 1.518(10) . ?
C54 C67 1.535(10) . ?
C54 C55 1.564(11) . ?
C54 H54 0.9800 . ?
C55 C61 1.515(10) . ?
C55 C56 1.572(10) . ?
C55 H55 0.9800 . ?
C56 C58 1.500(11) . ?
C56 C59 1.531(11) . ?
C56 C57 1.562(10) . ?
C57 C79 1.575(10) . ?
C57 H57 0.9800 . ?
C58 N5 1.279(9) . ?
C58 C60 1.498(11) . ?
C59 O8 1.228(9) . ?
C59 N6 1.353(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C66 1.371(11) . ?
C61 C62 1.396(11) . ?
C62 C63 1.379(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.356(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.385(13) . ?
C64 Br2 1.893(9) . ?
C65 C66 1.393(12) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.376(11) . ?
C67 C72 1.386(11) . ?
C68 C69 1.379(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.348(13) . ?
C69 H69 0.9300 . ?
C70 C71 1.387(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.374(11) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C78 1.339(13) . ?
C73 C74 1.406(17) . ?
C73 H73 0.9300 . ?
C74 C75 1.32(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.34(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.422(17) . ?
C76 H76 0.9300 . ?
C77 C78 1.348(16) . ?
C77 H77 0.9300 . ?
C78 N6 1.429(11) . ?
C79 C80 1.454(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.321(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.467(13) . ?
C81 H81 0.9300 . ?
C82 O9 1.209(11) . ?
C82 O10 1.330(12) . ?
C83 C84 1.49(2) . ?
C83 O10 1.531(19) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C83' C84' 1.51(3) . ?
C83' O10 1.53(2) . ?
C83' H83C 0.9700 . ?
C83' H83D 0.9700 . ?
C84' H84D 0.9600 . ?
C84' H84E 0.9600 . ?
C84' H84F 0.9600 . ?
O6 S2 1.434(6) . ?
O7 S2 1.439(6) . ?
N4 S2 1.659(7) . ?
N5 N6 1.413(9) . ?

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
C2 C1 C6 122.4(9) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C1 C2 C3 119.0(9) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 Br1 119.8(8) . . ?
C2 C3 Br1 119.7(9) . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.1(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.0(8) . . ?
C1 C6 C7 120.8(7) . . ?
C5 C6 C7 122.1(7) . . ?
C6 C7 C18 114.1(6) . . ?
C6 C7 C8 112.4(6) . . ?
C18 C7 C8 112.9(6) . . ?
C6 C7 H7 105.5 . . ?
C18 C7 H7 105.5 . . ?
C8 C7 H7 105.5 . . ?
C15 C8 C9 114.7(6) . . ?
C15 C8 C7 108.2(6) . . ?
C9 C8 C7 107.9(6) . . ?
C15 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C7 C8 H8 108.6 . . ?
C10 C9 C14 117.6(8) . . ?
C10 C9 C8 120.6(7) . . ?
C14 C9 C8 121.5(7) . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.1(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.4(9) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.8(10) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 121.0(9) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 N1 110.9(7) . . ?
C16 C15 C8 127.2(8) . . ?
N1 C15 C8 121.4(6) . . ?
C15 C16 C22 111.5(7) . . ?
C15 C16 C17 123.4(7) . . ?
C22 C16 C17 124.9(6) . . ?
C16 C17 C18 110.5(6) . . ?
C16 C17 C37 114.4(7) . . ?
C18 C17 C37 113.5(6) . . ?
C16 C17 H17 105.9 . . ?
C18 C17 H17 105.9 . . ?
C37 C17 H17 105.9 . . ?
C19 C18 C17 111.8(6) . . ?
C19 C18 C20 99.6(6) . . ?
C17 C18 C20 115.1(6) . . ?
C19 C18 C7 111.7(6) . . ?
C17 C18 C7 108.5(6) . . ?
C20 C18 C7 110.0(6) . . ?
N3 C19 C21 120.6(7) . . ?
N3 C19 C18 114.4(6) . . ?
C21 C19 C18 125.0(7) . . ?
O3 C20 N2 125.5(7) . . ?
O3 C20 C18 128.8(7) . . ?
N2 C20 C18 105.5(7) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 103.0(7) . . ?
C16 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C16 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N1 C23 C22 104.9(6) . . ?
N1 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
N1 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C29 119.4(8) . . ?
C25 C24 S1 120.3(6) . . ?
C29 C24 S1 120.3(6) . . ?
C26 C25 C24 119.9(8) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 C30 120.2(10) . . ?
C28 C27 C30 121.9(10) . . ?
C29 C28 C27 122.5(9) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C24 118.9(9) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 H29 120.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.1(8) . . ?
C36 C31 N2 120.4(8) . . ?
C32 C31 N2 119.4(8) . . ?
C31 C32 C33 119.9(10) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.9(10) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.9(10) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.9(9) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C17 117.5(7) . . ?
C38 C37 H37A 107.9 . . ?
C17 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C17 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C39 C38 C37 125.1(9) . . ?
C39 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
C38 C39 C40 122.6(9) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
O4 C40 O5 122.2(11) . . ?
O4 C40 C39 125.6(10) . . ?
O5 C40 C39 112.2(10) . . ?
C42 C41 O5 106.2(12) . . ?
C42 C41 H41A 110.5 . . ?
O5 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
O5 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 N1 C23 105.8(6) . . ?
C15 N1 S1 120.8(5) . . ?
C23 N1 S1 115.8(5) . . ?
C20 N2 N3 113.9(6) . . ?
C20 N2 C31 125.8(6) . . ?
N3 N2 C31 119.0(6) . . ?
C19 N3 N2 106.6(6) . . ?
C40 O5 C41 116.0(10) . . ?
O1 S1 O2 119.8(4) . . ?
O1 S1 N1 107.1(3) . . ?
O2 S1 N1 105.9(3) . . ?
O1 S1 C24 106.7(4) . . ?
O2 S1 C24 108.8(3) . . ?
N1 S1 C24 108.0(3) . . ?
C44 C43 C48 119.6(8) . . ?
C44 C43 H43 120.2 . . ?
C48 C43 H43 120.2 . . ?
C43 C44 C45 122.3(8) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 117.7(8) . . ?
C46 C45 C49 119.6(9) . . ?
C44 C45 C49 122.7(9) . . ?
C45 C46 C47 121.5(9) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 119.0(9) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 119.8(7) . . ?
C43 C48 S2 119.8(6) . . ?
C47 C48 S2 120.3(7) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 C51 105.1(6) . . ?
N4 C50 H50A 110.7 . . ?
C51 C50 H50A 110.7 . . ?
N4 C50 H50B 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C52 C51 C50 102.5(6) . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51B 111.3 . . ?
C50 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C53 C52 C57 125.0(7) . . ?
C53 C52 C51 109.9(7) . . ?
C57 C52 C51 124.9(7) . . ?
C52 C53 N4 112.2(7) . . ?
C52 C53 C54 125.2(7) . . ?
N4 C53 C54 122.5(6) . . ?
C53 C54 C67 112.6(6) . . ?
C53 C54 C55 108.4(6) . . ?
C67 C54 C55 107.8(6) . . ?
C53 C54 H54 109.3 . . ?
C67 C54 H54 109.3 . . ?
C55 C54 H54 109.3 . . ?
C61 C55 C54 114.6(6) . . ?
C61 C55 C56 110.6(6) . . ?
C54 C55 C56 111.6(6) . . ?
C61 C55 H55 106.5 . . ?
C54 C55 H55 106.5 . . ?
C56 C55 H55 106.5 . . ?
C58 C56 C59 100.1(6) . . ?
C58 C56 C57 110.4(6) . . ?
C59 C56 C57 112.4(6) . . ?
C58 C56 C55 111.5(6) . . ?
C59 C56 C55 112.4(6) . . ?
C57 C56 C55 109.7(6) . . ?
C52 C57 C56 112.5(6) . . ?
C52 C57 C79 113.2(6) . . ?
C56 C57 C79 110.6(6) . . ?
C52 C57 H57 106.7 . . ?
C56 C57 H57 106.7 . . ?
C79 C57 H57 106.7 . . ?
N5 C58 C60 120.6(7) . . ?
N5 C58 C56 114.3(7) . . ?
C60 C58 C56 125.0(7) . . ?
O8 C59 N6 126.8(8) . . ?
O8 C59 C56 128.1(7) . . ?
N6 C59 C56 105.2(7) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 117.7(8) . . ?
C66 C61 C55 119.8(8) . . ?
C62 C61 C55 122.5(7) . . ?
C63 C62 C61 120.4(8) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 121.3(9) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.7(9) . . ?
C63 C64 Br2 120.2(8) . . ?
C65 C64 Br2 120.2(8) . . ?
C64 C65 C66 119.0(9) . . ?
C64 C65 H65 120.5 . . ?
C66 C65 H65 120.5 . . ?
C61 C66 C65 121.9(9) . . ?
C61 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C68 C67 C72 117.7(8) . . ?
C68 C67 C54 121.6(8) . . ?
C72 C67 C54 120.7(7) . . ?
C67 C68 C69 121.9(9) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 119.4(9) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C71 120.6(9) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 119.5(9) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C71 C72 C67 120.9(9) . . ?
C71 C72 H72 119.6 . . ?
C67 C72 H72 119.6 . . ?
C78 C73 C74 120.8(13) . . ?
C78 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 118.2(15) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C74 C75 C76 122.6(15) . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C75 C76 C77 119.3(16) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C78 C77 C76 118.2(14) . . ?
C78 C77 H77 120.9 . . ?
C76 C77 H77 120.9 . . ?
C73 C78 C77 120.8(11) . . ?
C73 C78 N6 119.9(10) . . ?
C77 C78 N6 119.2(10) . . ?
C80 C79 C57 111.9(7) . . ?
C80 C79 H79A 109.2 . . ?
C57 C79 H79A 109.2 . . ?
C80 C79 H79B 109.2 . . ?
C57 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C79 126.4(8) . . ?
C81 C80 H80 116.8 . . ?
C79 C80 H80 116.8 . . ?
C80 C81 C82 123.7(9) . . ?
C80 C81 H81 118.2 . . ?
C82 C81 H81 118.2 . . ?
O9 C82 O10 124.3(10) . . ?
O9 C82 C81 124.7(10) . . ?
O10 C82 C81 111.0(10) . . ?
C84 C83 O10 98.1(19) . . ?
C84 C83 H83A 112.2 . . ?
O10 C83 H83A 112.2 . . ?
C84 C83 H83B 112.2 . . ?
O10 C83 H83B 112.2 . . ?
H83A C83 H83B 109.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C84' C83' O10 106(3) . . ?
C84' C83' H83C 110.5 . . ?
O10 C83' H83C 110.5 . . ?
C84' C83' H83D 110.5 . . ?
O10 C83' H83D 110.5 . . ?
H83C C83' H83D 108.7 . . ?
C83' C84' H84D 109.5 . . ?
C83' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C83' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C82 O10 C83' 106.7(14) . . ?
C82 O10 C83 118.9(15) . . ?
C53 N4 C50 104.5(6) . . ?
C53 N4 S2 117.7(5) . . ?
C50 N4 S2 115.8(5) . . ?
C58 N5 N6 106.3(6) . . ?
C59 N6 N5 114.1(7) . . ?
C59 N6 C78 128.2(7) . . ?
N5 N6 C78 117.6(7) . . ?
O6 S2 O7 120.4(4) . . ?
O6 S2 N4 107.2(4) . . ?
O7 S2 N4 106.0(4) . . ?
O6 S2 C48 109.0(4) . . ?
O7 S2 C48 108.1(4) . . ?
N4 S2 C48 105.1(4) . . ?

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 -0.8(16) . . . . ?
C1 C2 C3 C4 0.8(17) . . . . ?
C1 C2 C3 Br1 -178.5(8) . . . . ?
C2 C3 C4 C5 -0.7(16) . . . . ?
Br1 C3 C4 C5 178.6(7) . . . . ?
C3 C4 C5 C6 0.5(14) . . . . ?
C2 C1 C6 C5 0.6(14) . . . . ?
C2 C1 C6 C7 176.4(9) . . . . ?
C4 C5 C6 C1 -0.5(13) . . . . ?
C4 C5 C6 C7 -176.2(8) . . . . ?
C1 C6 C7 C18 -111.3(9) . . . . ?
C5 C6 C7 C18 64.3(10) . . . . ?
C1 C6 C7 C8 118.6(8) . . . . ?
C5 C6 C7 C8 -65.8(10) . . . . ?
C6 C7 C8 C15 171.2(6) . . . . ?
C18 C7 C8 C15 40.4(7) . . . . ?
C6 C7 C8 C9 -64.1(8) . . . . ?
C18 C7 C8 C9 165.1(6) . . . . ?
C15 C8 C9 C10 -145.4(7) . . . . ?
C7 C8 C9 C10 94.0(8) . . . . ?
C15 C8 C9 C14 40.5(10) . . . . ?
C7 C8 C9 C14 -80.2(9) . . . . ?
C14 C9 C10 C11 3.1(12) . . . . ?
C8 C9 C10 C11 -171.3(8) . . . . ?
C9 C10 C11 C12 -2.7(14) . . . . ?
C10 C11 C12 C13 0.8(16) . . . . ?
C11 C12 C13 C14 0.5(17) . . . . ?
C12 C13 C14 C9 0.0(16) . . . . ?
C10 C9 C14 C13 -1.9(13) . . . . ?
C8 C9 C14 C13 172.5(9) . . . . ?
C9 C8 C15 C16 -127.8(8) . . . . ?
C7 C8 C15 C16 -7.3(10) . . . . ?
C9 C8 C15 N1 43.2(9) . . . . ?
C7 C8 C15 N1 163.7(6) . . . . ?
N1 C15 C16 C22 0.0(9) . . . . ?
C8 C15 C16 C22 171.7(7) . . . . ?
N1 C15 C16 C17 -175.8(6) . . . . ?
C8 C15 C16 C17 -4.0(12) . . . . ?
C15 C16 C17 C18 -18.3(10) . . . . ?
C22 C16 C17 C18 166.6(7) . . . . ?
C15 C16 C17 C37 -147.8(7) . . . . ?
C22 C16 C17 C37 37.0(10) . . . . ?
C16 C17 C18 C19 172.8(6) . . . . ?
C37 C17 C18 C19 -57.3(9) . . . . ?
C16 C17 C18 C20 -74.5(8) . . . . ?
C37 C17 C18 C20 55.4(9) . . . . ?
C16 C17 C18 C7 49.1(8) . . . . ?
C37 C17 C18 C7 179.1(6) . . . . ?
C6 C7 C18 C19 43.1(8) . . . . ?
C8 C7 C18 C19 173.0(6) . . . . ?
C6 C7 C18 C17 166.8(6) . . . . ?
C8 C7 C18 C17 -63.2(7) . . . . ?
C6 C7 C18 C20 -66.5(8) . . . . ?
C8 C7 C18 C20 63.4(8) . . . . ?
C17 C18 C19 N3 123.9(7) . . . . ?
C20 C18 C19 N3 1.9(9) . . . . ?
C7 C18 C19 N3 -114.3(8) . . . . ?
C17 C18 C19 C21 -55.0(10) . . . . ?
C20 C18 C19 C21 -177.0(8) . . . . ?
C7 C18 C19 C21 66.8(9) . . . . ?
C19 C18 C20 O3 -175.9(8) . . . . ?
C17 C18 C20 O3 64.4(10) . . . . ?
C7 C18 C20 O3 -58.4(10) . . . . ?
C19 C18 C20 N2 -1.3(7) . . . . ?
C17 C18 C20 N2 -121.0(7) . . . . ?
C7 C18 C20 N2 116.2(7) . . . . ?
C15 C16 C22 C23 -12.0(9) . . . . ?
C17 C16 C22 C23 163.6(7) . . . . ?
C16 C22 C23 N1 18.5(8) . . . . ?
C29 C24 C25 C26 -0.9(12) . . . . ?
S1 C24 C25 C26 179.6(6) . . . . ?
C24 C25 C26 C27 1.5(13) . . . . ?
C25 C26 C27 C28 -0.2(14) . . . . ?
C25 C26 C27 C30 179.7(9) . . . . ?
C26 C27 C28 C29 -1.8(15) . . . . ?
C30 C27 C28 C29 178.3(9) . . . . ?
C27 C28 C29 C24 2.3(15) . . . . ?
C25 C24 C29 C28 -0.9(13) . . . . ?
S1 C24 C29 C28 178.6(7) . . . . ?
C36 C31 C32 C33 -1.4(14) . . . . ?
N2 C31 C32 C33 -178.4(8) . . . . ?
C31 C32 C33 C34 0.9(15) . . . . ?
C32 C33 C34 C35 0.1(16) . . . . ?
C33 C34 C35 C36 -0.7(15) . . . . ?
C32 C31 C36 C35 0.8(13) . . . . ?
N2 C31 C36 C35 177.8(8) . . . . ?
C34 C35 C36 C31 0.2(14) . . . . ?
C16 C17 C37 C38 61.1(9) . . . . ?
C18 C17 C37 C38 -66.9(10) . . . . ?
C17 C37 C38 C39 139.3(9) . . . . ?
C37 C38 C39 C40 174.2(8) . . . . ?
C38 C39 C40 O4 10.5(17) . . . . ?
C38 C39 C40 O5 -170.5(9) . . . . ?
C16 C15 N1 C23 12.3(8) . . . . ?
C8 C15 N1 C23 -160.0(6) . . . . ?
C16 C15 N1 S1 -121.7(6) . . . . ?
C8 C15 N1 S1 66.0(8) . . . . ?
C22 C23 N1 C15 -19.1(8) . . . . ?
C22 C23 N1 S1 117.5(6) . . . . ?
O3 C20 N2 N3 175.4(7) . . . . ?
C18 C20 N2 N3 0.5(8) . . . . ?
O3 C20 N2 C31 8.1(13) . . . . ?
C18 C20 N2 C31 -166.8(7) . . . . ?
C36 C31 N2 C20 -52.0(12) . . . . ?
C32 C31 N2 C20 125.0(9) . . . . ?
C36 C31 N2 N3 141.2(8) . . . . ?
C32 C31 N2 N3 -41.7(11) . . . . ?
C21 C19 N3 N2 177.3(7) . . . . ?
C18 C19 N3 N2 -1.6(9) . . . . ?
C20 N2 N3 C19 0.6(9) . . . . ?
C31 N2 N3 C19 168.9(7) . . . . ?
O4 C40 O5 C41 -0.5(17) . . . . ?
C39 C40 O5 C41 -179.6(9) . . . . ?
C42 C41 O5 C40 -169.9(11) . . . . ?
C15 N1 S1 O1 -171.3(6) . . . . ?
C23 N1 S1 O1 58.9(6) . . . . ?
C15 N1 S1 O2 -42.4(6) . . . . ?
C23 N1 S1 O2 -172.2(5) . . . . ?
C15 N1 S1 C24 74.1(6) . . . . ?
C23 N1 S1 C24 -55.7(6) . . . . ?
C25 C24 S1 O1 172.9(6) . . . . ?
C29 C24 S1 O1 -6.6(8) . . . . ?
C25 C24 S1 O2 42.3(7) . . . . ?
C29 C24 S1 O2 -137.2(7) . . . . ?
C25 C24 S1 N1 -72.2(7) . . . . ?
C29 C24 S1 N1 108.3(7) . . . . ?
C48 C43 C44 C45 2.2(14) . . . . ?
C43 C44 C45 C46 -1.1(14) . . . . ?
C43 C44 C45 C49 179.4(9) . . . . ?
C44 C45 C46 C47 -0.2(14) . . . . ?
C49 C45 C46 C47 179.3(9) . . . . ?
C45 C46 C47 C48 0.3(14) . . . . ?
C44 C43 C48 C47 -2.0(13) . . . . ?
C44 C43 C48 S2 173.8(7) . . . . ?
C46 C47 C48 C43 0.7(14) . . . . ?
C46 C47 C48 S2 -175.0(7) . . . . ?
N4 C50 C51 C52 22.5(8) . . . . ?
C50 C51 C52 C53 -14.2(8) . . . . ?
C50 C51 C52 C57 161.7(7) . . . . ?
C57 C52 C53 N4 -176.3(6) . . . . ?
C51 C52 C53 N4 -0.4(9) . . . . ?
C57 C52 C53 C54 -1.3(12) . . . . ?
C51 C52 C53 C54 174.6(6) . . . . ?
C52 C53 C54 C67 -137.2(7) . . . . ?
N4 C53 C54 C67 37.3(9) . . . . ?
C52 C53 C54 C55 -18.0(10) . . . . ?
N4 C53 C54 C55 156.6(6) . . . . ?
C53 C54 C55 C61 174.8(6) . . . . ?
C67 C54 C55 C61 -62.9(8) . . . . ?
C53 C54 C55 C56 48.1(8) . . . . ?
C67 C54 C55 C56 170.4(6) . . . . ?
C61 C55 C56 C58 47.6(8) . . . . ?
C54 C55 C56 C58 176.5(6) . . . . ?
C61 C55 C56 C59 -63.9(8) . . . . ?
C54 C55 C56 C59 65.0(8) . . . . ?
C61 C55 C56 C57 170.3(6) . . . . ?
C54 C55 C56 C57 -60.9(8) . . . . ?
C53 C52 C57 C56 -10.2(10) . . . . ?
C51 C52 C57 C56 174.4(6) . . . . ?
C53 C52 C57 C79 -136.5(8) . . . . ?
C51 C52 C57 C79 48.1(10) . . . . ?
C58 C56 C57 C52 163.2(6) . . . . ?
C59 C56 C57 C52 -86.0(8) . . . . ?
C55 C56 C57 C52 39.9(8) . . . . ?
C58 C56 C57 C79 -69.2(8) . . . . ?
C59 C56 C57 C79 41.6(9) . . . . ?
C55 C56 C57 C79 167.5(6) . . . . ?
C59 C56 C58 N5 -0.5(9) . . . . ?
C57 C56 C58 N5 118.1(7) . . . . ?
C55 C56 C58 N5 -119.7(7) . . . . ?
C59 C56 C58 C60 -177.1(7) . . . . ?
C57 C56 C58 C60 -58.6(9) . . . . ?
C55 C56 C58 C60 63.7(10) . . . . ?
C58 C56 C59 O8 -179.3(8) . . . . ?
C57 C56 C59 O8 63.6(10) . . . . ?
C55 C56 C59 O8 -60.8(10) . . . . ?
C58 C56 C59 N6 -0.2(8) . . . . ?
C57 C56 C59 N6 -117.3(7) . . . . ?
C55 C56 C59 N6 118.3(7) . . . . ?
C54 C55 C61 C66 122.6(8) . . . . ?
C56 C55 C61 C66 -110.1(8) . . . . ?
C54 C55 C61 C62 -58.9(10) . . . . ?
C56 C55 C61 C62 68.4(9) . . . . ?
C66 C61 C62 C63 3.7(12) . . . . ?
C55 C61 C62 C63 -174.8(8) . . . . ?
C61 C62 C63 C64 -0.7(14) . . . . ?
C62 C63 C64 C65 -1.3(15) . . . . ?
C62 C63 C64 Br2 177.1(7) . . . . ?
C63 C64 C65 C66 0.3(15) . . . . ?
Br2 C64 C65 C66 -178.1(7) . . . . ?
C62 C61 C66 C65 -4.8(12) . . . . ?
C55 C61 C66 C65 173.8(8) . . . . ?
C64 C65 C66 C61 2.8(14) . . . . ?
C53 C54 C67 C68 -140.4(8) . . . . ?
C55 C54 C67 C68 100.0(9) . . . . ?
C53 C54 C67 C72 41.6(10) . . . . ?
C55 C54 C67 C72 -78.0(9) . . . . ?
C72 C67 C68 C69 2.9(13) . . . . ?
C54 C67 C68 C69 -175.2(8) . . . . ?
C67 C68 C69 C70 -3.5(15) . . . . ?
C68 C69 C70 C71 1.3(16) . . . . ?
C69 C70 C71 C72 1.4(16) . . . . ?
C70 C71 C72 C67 -2.0(14) . . . . ?
C68 C67 C72 C71 -0.1(13) . . . . ?
C54 C67 C72 C71 178.0(8) . . . . ?
C78 C73 C74 C75 0(3) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C74 C75 C76 C77 3(3) . . . . ?
C75 C76 C77 C78 -3(3) . . . . ?
C74 C73 C78 C77 -1(2) . . . . ?
C74 C73 C78 N6 177.5(12) . . . . ?
C76 C77 C78 C73 2(2) . . . . ?
C76 C77 C78 N6 -175.9(13) . . . . ?
C52 C57 C79 C80 -91.3(9) . . . . ?
C56 C57 C79 C80 141.4(7) . . . . ?
C57 C79 C80 C81 -117.9(9) . . . . ?
C79 C80 C81 C82 175.1(8) . . . . ?
C80 C81 C82 O9 3.0(16) . . . . ?
C80 C81 C82 O10 -175.8(9) . . . . ?
O9 C82 O10 C83' 19(3) . . . . ?
C81 C82 O10 C83' -162(2) . . . . ?
O9 C82 O10 C83 -16.9(19) . . . . ?
C81 C82 O10 C83 162.0(12) . . . . ?
C84' C83' O10 C82 -174(3) . . . . ?
C84 C83 O10 C82 100(3) . . . . ?
C52 C53 N4 C50 15.1(8) . . . . ?
C54 C53 N4 C50 -160.1(7) . . . . ?
C52 C53 N4 S2 -114.9(6) . . . . ?
C54 C53 N4 S2 69.9(8) . . . . ?
C51 C50 N4 C53 -23.2(8) . . . . ?
C51 C50 N4 S2 107.9(6) . . . . ?
C60 C58 N5 N6 177.8(7) . . . . ?
C56 C58 N5 N6 1.0(9) . . . . ?
O8 C59 N6 N5 180.0(8) . . . . ?
C56 C59 N6 N5 0.8(9) . . . . ?
O8 C59 N6 C78 -0.7(14) . . . . ?
C56 C59 N6 C78 -179.9(8) . . . . ?
C58 N5 N6 C59 -1.2(9) . . . . ?
C58 N5 N6 C78 179.4(8) . . . . ?
C73 C78 N6 C59 121.0(12) . . . . ?
C77 C78 N6 C59 -61.0(15) . . . . ?
C73 C78 N6 N5 -59.7(13) . . . . ?
C77 C78 N6 N5 118.3(11) . . . . ?
C53 N4 S2 O6 -46.9(6) . . . . ?
C50 N4 S2 O6 -171.4(5) . . . . ?
C53 N4 S2 O7 -176.6(6) . . . . ?
C50 N4 S2 O7 58.8(6) . . . . ?
C53 N4 S2 C48 69.0(6) . . . . ?
C50 N4 S2 C48 -55.5(6) . . . . ?
C43 C48 S2 O6 32.9(8) . . . . ?
C47 C48 S2 O6 -151.3(7) . . . . ?
C43 C48 S2 O7 165.4(7) . . . . ?
C47 C48 S2 O7 -18.9(9) . . . . ?
C43 C48 S2 N4 -81.7(8) . . . . ?
C47 C48 S2 N4 94.0(8) . . . . ?

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 H8 O3 0.98 2.56 3.049(9) 110.7 . yes
C25 H25 O3 0.93 2.26 3.116(10) 153.3 . yes
C29 H29 Br2 0.93 3.11 3.870(9) 139.7 3_656 yes
C43 H43 O8 0.93 2.54 3.258(11) 134.2 . yes
C54 H54 O8 0.98 2.57 3.119(9) 115.4 . yes
C84'^b H84E^b O8 0.96 2.64 3.56(4) 160.3 3_746 yes
C8 H8 O3 0.98 2.56 3.049(9) 110.7 . yes
C25 H25 O3 0.93 2.26 3.116(10) 153.3 . yes
C29 H29 Br2 0.93 3.11 3.870(9) 139.7 3_656 yes
C43 H43 O8 0.93 2.54 3.258(11) 134.2 . yes
C54 H54 O8 0.98 2.57 3.119(9) 115.4 . yes
C84'^b H84E^b O8 0.96 2.64 3.56(4) 160.3 3_746 yes

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.054


# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Intensities of these reflections are affected by the beam stop. 
Hence omitted from refinement.
;
# end Validation Reply Form


