# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_mo_250226lcy_0m
_database_code_depnum_ccdc_archive 'CCDC 2452159'
loop_
_audit_author_name
_audit_author_address
Zhuyu
;Zhengzhou University
China
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Br N4 O3 S'
_chemical_formula_sum            'C32 H26 Br N4 O3 S'
_chemical_formula_weight         626.54
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1261(4)
_cell_length_b                   12.1877(4)
_cell_length_c                   24.0151(8)
_cell_angle_alpha                84.6530(10)
_cell_angle_beta                 78.8130(10)
_cell_angle_gamma                78.2160(10)
_cell_volume                     3122.41(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            79843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8586
_reflns_number_total             15497
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         15497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1396P)²+0.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C80(H80), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 N94(H94), N25(H25), N26(H26), N93(H93), C92(H92), C75(H75), C28(H28),
 C99(H99), C71(H71), C72(H72), C105(H105), C7(H7), C36(H36), C74(H74),
 C101(H101), C38(H38), C108(H108), C45(H45), C39(H39), C8(H8), C51(H51), C4(H4),
  C106(H106), C114(H114), C58(H58), C52(H52), C5(H5), C118(H118), C121(H121),
 C40(H40), C116(H116), C124(H124), C48(H48), C1(H1), C119(H119), C55(H55),
 C126(H126), C50(H50)
2.c Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C24(H24A,H24B,H24C), C64(H64A,H64B,H64C), C131(H13A,H13B,
 H13C)
;
_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
Br69 Br 0.74276(4) 0.87073(5) 0.17970(2) 0.07712(19) Uani 1 1 d . . . . .
Br2 Br -0.21228(6) 0.50705(6) 0.31930(5) 0.1354(4) Uani 1 1 d . . . . .
S33 S 0.56732(9) 0.17323(9) 0.03661(4) 0.0505(2) Uani 1 1 d . . . . .
S103 S -0.03370(10) 0.72440(9) 0.47018(4) 0.0572(3) Uani 1 1 d . . . . .
O89 O 0.3392(2) 0.5603(3) 0.21564(11) 0.0559(7) Uani 1 1 d . . . . .
O21 O 0.2178(3) 0.0641(3) 0.30070(12) 0.0611(8) Uani 1 1 d . . . . .
O41 O 0.5860(3) 0.0595(2) 0.01939(12) 0.0576(7) Uani 1 1 d . . . . .
N88 N 0.0234(3) 0.6788(3) 0.23438(14) 0.0503(8) Uani 1 1 d . . . . .
O42 O 0.6756(3) 0.2148(3) 0.04169(13) 0.0687(9) Uani 1 1 d . . . . .
N90 N 0.1334(3) 0.6148(3) 0.20551(13) 0.0461(7) Uani 1 1 d . . . . .
O110 O -0.1377(3) 0.8082(3) 0.46018(14) 0.0724(9) Uani 1 1 d . . . . .
O111 O -0.0591(3) 0.6136(3) 0.48813(14) 0.0747(9) Uani 1 1 d . . . . .
N22 N 0.4246(3) 0.0444(3) 0.30799(13) 0.0492(7) Uani 1 1 d . . . . .
N94 N 0.1631(3) 0.5248(3) 0.42080(13) 0.0483(7) Uani 1 1 d . . . . .
H94 H 0.114554 0.503364 0.450408 0.058 Uiso 1 1 calc R U . . .
N25 N 0.4726(3) 0.1885(3) 0.09715(13) 0.0522(8) Uani 1 1 d . . . . .
H25 H 0.474315 0.242593 0.117380 0.063 Uiso 1 1 calc R U . . .
N26 N 0.3658(3) 0.0398(3) 0.09190(13) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.407374 0.011151 0.060891 0.056 Uiso 1 1 calc R U . . .
N23 N 0.5308(3) 0.0818(3) 0.27751(14) 0.0531(8) Uani 1 1 d . . . . .
N93 N 0.0723(3) 0.7199(3) 0.41361(13) 0.0530(8) Uani 1 1 d . . . . .
H93 H 0.079764 0.781753 0.394055 0.064 Uiso 1 1 calc R U . . .
C83 C 0.0462(3) 0.7096(3) 0.28017(16) 0.0451(8) Uani 1 1 d . . . . .
C68 C 0.1800(3) 0.6697(3) 0.28513(15) 0.0434(8) Uani 1 1 d . . . . .
C85 C 0.3235(3) 0.5146(3) 0.34403(15) 0.0441(8) Uani 1 1 d . . . . .
C84 C 0.2321(3) 0.6066(3) 0.23225(15) 0.0440(8) Uani 1 1 d . . . . .
C80 C 0.2582(3) 0.7348(3) 0.30950(14) 0.0431(8) Uani 1 1 d . . . . .
H80 H 0.208108 0.800076 0.329467 0.052 Uiso 1 1 calc R U . . .
C86 C 0.1465(3) 0.6292(3) 0.39599(15) 0.0460(8) Uani 1 1 d . . . . .
C91 C 0.2701(4) 0.4548(3) 0.39224(15) 0.0463(8) Uani 1 1 d . . . . .
C82 C 0.2380(3) 0.6258(3) 0.34038(15) 0.0428(8) Uani 1 1 d . . . . .
C14 C 0.3710(3) 0.1419(3) 0.22807(15) 0.0443(8) Uani 1 1 d . . . . .
C17 C 0.3224(4) 0.0795(3) 0.28232(15) 0.0473(8) Uani 1 1 d . . . . .
C77 C 0.3796(3) 0.7564(3) 0.27735(15) 0.0429(8) Uani 1 1 d . . . . .
C19 C 0.3947(3) 0.1227(3) 0.11607(15) 0.0448(8) Uani 1 1 d . . . . .
C92 C 0.4364(4) 0.4649(3) 0.31278(16) 0.0494(9) Uani 1 1 d . . . . .
H92 H 0.475794 0.503332 0.281543 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3091(3) 0.1361(3) 0.17406(15) 0.0442(8) Uani 1 1 d . . . . .
C20 C 0.2182(3) 0.0622(3) 0.17302(15) 0.0437(8) Uani 1 1 d . . . . .
C18 C 0.5037(4) 0.1359(4) 0.23161(17) 0.0518(9) Uani 1 1 d . . . . .
C11 C 0.1660(4) 0.2990(3) 0.23331(17) 0.0488(9) Uani 1 1 d . . . . .
C13 C 0.2899(3) 0.2427(3) 0.20337(15) 0.0459(8) Uani 1 1 d . . . . .
H13 H 0.338775 0.296196 0.181842 0.055 Uiso 1 1 calc R U . . .
C98 C 0.1308(4) 0.5782(3) 0.15168(16) 0.0467(8) Uani 1 1 d . . . . .
C27 C 0.2579(4) 0.0051(3) 0.12375(16) 0.0463(8) Uani 1 1 d . . . . .
C70 C 0.5956(3) 0.8206(3) 0.21902(18) 0.0509(9) Uani 1 1 d . . . . .
C43 C 0.4911(4) 0.2617(3) -0.01245(16) 0.0497(9) Uani 1 1 d . . . . .
C75 C 0.3849(4) 0.8087(3) 0.22351(17) 0.0511(9) Uani 1 1 d . . . . .
H75 H 0.314204 0.822555 0.206796 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1064(4) 0.0466(4) 0.20787(17) 0.0523(9) Uani 1 1 d . . . . .
H28 H 0.074464 0.086739 0.240309 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4321(4) -0.0139(4) 0.36183(17) 0.0546(10) Uani 1 1 d . . . . .
C99 C 0.3222(4) 0.3468(3) 0.40831(17) 0.0552(10) Uani 1 1 d . . . . .
H99 H 0.284304 0.308257 0.439900 0.066 Uiso 1 1 calc R U . . .
C71 C 0.5948(4) 0.7688(4) 0.2717(2) 0.0613(11) Uani 1 1 d . . . . .
H71 H 0.666353 0.754712 0.287778 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4927(4) 0.8406(4) 0.19407(18) 0.0561(10) Uani 1 1 d . . . . .
H72 H 0.495143 0.875260 0.157795 0.067 Uiso 1 1 calc R U . . .
C105 C 0.2312(4) 0.5061(4) 0.12278(18) 0.0596(10) Uani 1 1 d . . . . .
H105 H 0.302441 0.481160 0.138760 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1526(4) 0.3358(4) 0.2878(2) 0.0606(11) Uani 1 1 d . . . . .
H7 H 0.220025 0.319748 0.306805 0.073 Uiso 1 1 calc R U . . .
C112 C 0.0335(4) 0.7709(4) 0.52138(16) 0.0561(10) Uani 1 1 d . . . . .
C36 C 0.1967(4) -0.0735(4) 0.10833(18) 0.0595(10) Uani 1 1 d . . . . .
H36 H 0.226856 -0.112614 0.075458 0.071 Uiso 1 1 calc R U . . .
C74 C 0.4858(4) 0.7372(4) 0.30104(18) 0.0555(10) Uani 1 1 d . . . . .
H74 H 0.484381 0.702569 0.337275 0.067 Uiso 1 1 calc R U . . .
C101 C 0.4895(4) 0.3563(4) 0.32918(19) 0.0592(11) Uani 1 1 d . . . . .
H101 H 0.565032 0.321942 0.308301 0.071 Uiso 1 1 calc R U . . .
C38 C 0.0442(4) -0.0309(4) 0.19252(19) 0.0640(12) Uani 1 1 d . . . . .
H38 H -0.030015 -0.043044 0.215489 0.077 Uiso 1 1 calc R U . . .
C87 C -0.0555(4) 0.7869(4) 0.31523(19) 0.0649(12) Uani 1 1 d . . . . .
H87A H -0.092998 0.745505 0.347626 0.097 Uiso 1 1 calc R U . . .
H87B H -0.117522 0.820595 0.292813 0.097 Uiso 1 1 calc R U . . .
H87C H -0.021441 0.844604 0.327822 0.097 Uiso 1 1 calc R U . . .
C108 C 0.4333(4) 0.2983(4) 0.37550(19) 0.0614(11) Uani 1 1 d . . . . .
H108 H 0.470720 0.225164 0.384875 0.074 Uiso 1 1 calc R U . . .
C45 C 0.0889(4) -0.0896(4) 0.1448(2) 0.0647(12) Uani 1 1 d . . . . .
H45 H 0.045502 -0.141959 0.136556 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5478(5) -0.0465(5) 0.3774(2) 0.0745(13) Uani 1 1 d . . . . .
H39 H 0.619264 -0.030905 0.353392 0.089 Uiso 1 1 calc R U . . .
C8 C 0.0658(4) 0.3242(4) 0.2061(2) 0.0665(12) Uani 1 1 d . . . . .
H8 H 0.074000 0.300564 0.169607 0.080 Uiso 1 1 calc R U . . .
C51 C 0.3948(4) 0.2339(4) -0.0326(2) 0.0639(11) Uani 1 1 d . . . . .
H51 H 0.367489 0.167515 -0.019255 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0390(5) 0.3963(4) 0.3139(2) 0.0747(14) Uani 1 1 d . . . . .
H4 H 0.028869 0.420386 0.350480 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5996(4) 0.1918(5) 0.1950(2) 0.0736(14) Uani 1 1 d . . . . .
H24A H 0.633835 0.150706 0.161514 0.110 Uiso 1 1 calc R U . . .
H24B H 0.664972 0.193909 0.215551 0.110 Uiso 1 1 calc R U . . .
H24C H 0.562193 0.267013 0.184286 0.110 Uiso 1 1 calc R U . . .
C106 C 0.0265(5) 0.6146(4) 0.1274(2) 0.0673(12) Uani 1 1 d . . . . .
H106 H -0.042712 0.661577 0.146667 0.081 Uiso 1 1 calc R U . . .
C114 C 0.2265(5) 0.4709(4) 0.0705(2) 0.0690(12) Uani 1 1 d . . . . .
H114 H 0.294082 0.421364 0.051892 0.083 Uiso 1 1 calc R U . . .
C3 C -0.0589(4) 0.4198(4) 0.2840(3) 0.0794(17) Uani 1 1 d . . . . .
C58 C 0.3380(5) 0.3036(4) -0.0725(2) 0.0684(12) Uani 1 1 d . . . . .
H58 H 0.272476 0.283771 -0.085565 0.082 Uiso 1 1 calc R U . . .
C62 C 0.3772(5) 0.4021(5) -0.0931(2) 0.0756(14) Uani 1 1 d . . . . .
C52 C 0.5307(5) 0.3622(5) -0.0326(3) 0.0843(16) Uani 1 1 d . . . . .
H52 H 0.595584 0.382814 -0.019312 0.101 Uiso 1 1 calc R U . . .
C128 C 0.1340(5) 0.8409(5) 0.6060(2) 0.0784(14) Uani 1 1 d . . . . .
C5 C -0.0478(5) 0.3844(5) 0.2320(3) 0.0782(15) Uani 1 1 d . . . . .
H5 H -0.115576 0.399882 0.213268 0.094 Uiso 1 1 calc R U . . .
C118 C 0.1322(6) 0.7052(5) 0.5424(2) 0.0862(17) Uani 1 1 d . . . . .
H118 H 0.165503 0.634582 0.528556 0.103 Uiso 1 1 calc R U . . .
C121 C 0.1246(6) 0.5077(6) 0.0459(2) 0.0860(17) Uani 1 1 d . . . . .
H121 H 0.122024 0.483722 0.010619 0.103 Uiso 1 1 calc R U . . .
C40 C 0.3272(5) -0.0386(5) 0.3966(2) 0.0846(16) Uani 1 1 d . . . . .
H40 H 0.250075 -0.018523 0.385220 0.102 Uiso 1 1 calc R U . . .
C116 C 0.0251(6) 0.5809(6) 0.0739(3) 0.0915(18) Uani 1 1 d . . . . .
H116 H -0.044093 0.608158 0.056771 0.110 Uiso 1 1 calc R U . . .
C124 C 0.1822(6) 0.7408(5) 0.5828(3) 0.0918(18) Uani 1 1 d . . . . .
H124 H 0.251189 0.695385 0.594998 0.110 Uiso 1 1 calc R U . . .
C48 C 0.5545(7) -0.1039(6) 0.4304(3) 0.100(2) Uani 1 1 d . . . . .
H48 H 0.631619 -0.125384 0.441797 0.120 Uiso 1 1 calc R U . . .
C1 C 0.4722(6) 0.4300(5) -0.0722(3) 0.102(2) Uani 1 1 d . . . . .
H1 H 0.498196 0.497155 -0.085327 0.122 Uiso 1 1 calc R U . . .
C119 C -0.0158(5) 0.8731(5) 0.5436(3) 0.0901(18) Uani 1 1 d . . . . .
H119 H -0.083764 0.919149 0.530815 0.108 Uiso 1 1 calc R U . . .
C64 C 0.3165(7) 0.4771(7) -0.1375(3) 0.120(3) Uani 1 1 d . . . . .
H64A H 0.309014 0.432625 -0.167171 0.180 Uiso 1 1 calc R U . . .
H64B H 0.366726 0.531719 -0.153264 0.180 Uiso 1 1 calc R U . . .
H64C H 0.235046 0.514765 -0.120358 0.180 Uiso 1 1 calc R U . . .
C55 C 0.4519(7) -0.1287(7) 0.4654(3) 0.111(2) Uani 1 1 d . . . . .
H55 H 0.458687 -0.168754 0.499919 0.133 Uiso 1 1 calc R U . . .
C126 C 0.0369(7) 0.9079(6) 0.5857(3) 0.113(3) Uani 1 1 d . . . . .
H126 H 0.004775 0.978244 0.600031 0.136 Uiso 1 1 calc R U . . .
C131 C 0.1869(7) 0.8765(8) 0.6535(3) 0.116(2) Uani 1 1 d . . . . .
H13A H 0.140777 0.854746 0.689476 0.175 Uiso 1 1 calc R U . . .
H13B H 0.180326 0.956548 0.650451 0.175 Uiso 1 1 calc R U . . .
H13C H 0.272972 0.840857 0.650628 0.175 Uiso 1 1 calc R U . . .
C50 C 0.3372(7) -0.0942(7) 0.4495(3) 0.115(3) Uani 1 1 d . . . . .
H50 H 0.265726 -0.108114 0.474172 0.138 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
Br69 C70 1.910(4) . ?
Br2 C3 1.905(5) . ?
S33 O41 1.447(3) . ?
S33 O42 1.428(3) . ?
S33 N25 1.623(3) . ?
S33 C43 1.746(4) . ?
S103 O110 1.421(3) . ?
S103 O111 1.446(3) . ?
S103 N93 1.614(3) . ?
S103 C112 1.747(5) . ?
O89 C84 1.217(4) . ?
O21 C17 1.208(5) . ?
N88 N90 1.402(4) . ?
N88 C83 1.280(5) . ?
N90 C84 1.358(5) . ?
N90 C98 1.414(5) . ?
N22 N23 1.401(4) . ?
N22 C17 1.371(5) . ?
N22 C29 1.425(5) . ?
N94 H94 0.8600 . ?
N94 C86 1.347(5) . ?
N94 C91 1.411(5) . ?
N25 H25 0.8600 . ?
N25 C19 1.289(5) . ?
N26 H26 0.8600 . ?
N26 C19 1.333(5) . ?
N26 C27 1.412(4) . ?
N23 C18 1.286(5) . ?
N93 H93 0.8600 . ?
N93 C86 1.289(5) . ?
C83 C68 1.493(5) . ?
C83 C87 1.490(5) . ?
C68 C84 1.502(5) . ?
C68 C80 1.515(5) . ?
C68 C82 1.588(5) . ?
C85 C91 1.406(5) . ?
C85 C82 1.494(5) . ?
C85 C92 1.384(5) . ?
C80 H80 0.9800 . ?
C80 C82 1.496(5) . ?
C80 C77 1.481(5) . ?
C86 C82 1.512(5) . ?
C91 C99 1.378(6) . ?
C14 C17 1.509(5) . ?
C14 C15 1.595(5) . ?
C14 C18 1.482(5) . ?
C14 C13 1.514(5) . ?
C77 C75 1.383(5) . ?
C77 C74 1.377(6) . ?
C19 C15 1.529(5) . ?
C92 H92 0.9300 . ?
C92 C101 1.389(6) . ?
C15 C20 1.491(5) . ?
C15 C13 1.492(5) . ?
C20 C27 1.380(6) . ?
C20 C28 1.395(5) . ?
C18 C24 1.482(6) . ?
C11 C13 1.487(5) . ?
C11 C7 1.394(6) . ?
C11 C8 1.367(6) . ?
C13 H13 0.9800 . ?
C98 C105 1.383(6) . ?
C98 C106 1.374(6) . ?
C27 C36 1.396(6) . ?
C70 C71 1.358(6) . ?
C70 C72 1.361(6) . ?
C43 C51 1.370(6) . ?
C43 C52 1.397(6) . ?
C75 H75 0.9300 . ?
C75 C72 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C38 1.393(6) . ?
C29 C39 1.380(6) . ?
C29 C40 1.368(7) . ?
C99 H99 0.9300 . ?
C99 C108 1.382(6) . ?
C71 H71 0.9300 . ?
C71 C74 1.388(6) . ?
C72 H72 0.9300 . ?
C105 H105 0.9300 . ?
C105 C114 1.376(6) . ?
C7 H7 0.9300 . ?
C7 C4 1.391(6) . ?
C112 C118 1.373(7) . ?
C112 C119 1.367(7) . ?
C36 H36 0.9300 . ?
C36 C45 1.378(6) . ?
C74 H74 0.9300 . ?
C101 H101 0.9300 . ?
C101 C108 1.376(6) . ?
C38 H38 0.9300 . ?
C38 C45 1.364(7) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C108 H108 0.9300 . ?
C45 H45 0.9300 . ?
C39 H39 0.9300 . ?
C39 C48 1.402(8) . ?
C8 H8 0.9300 . ?
C8 C5 1.387(7) . ?
C51 H51 0.9300 . ?
C51 C58 1.378(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C106 H106 0.9300 . ?
C106 C116 1.389(7) . ?
C114 H114 0.9300 . ?
C114 C121 1.356(8) . ?
C3 C5 1.333(8) . ?
C58 H58 0.9300 . ?
C58 C62 1.377(7) . ?
C62 C1 1.368(8) . ?
C62 C64 1.508(8) . ?
C52 H52 0.9300 . ?
C52 C1 1.374(8) . ?
C128 C124 1.353(8) . ?
C128 C126 1.357(9) . ?
C128 C131 1.514(8) . ?
C5 H5 0.9300 . ?
C118 H118 0.9300 . ?
C118 C124 1.350(8) . ?
C121 H121 0.9300 . ?
C121 C116 1.376(8) . ?
C40 H40 0.9300 . ?
C40 C50 1.395(8) . ?
C116 H116 0.9300 . ?
C124 H124 0.9300 . ?
C48 H48 0.9300 . ?
C48 C55 1.350(9) . ?
C1 H1 0.9300 . ?
C119 H119 0.9300 . ?
C119 C126 1.399(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C50 1.375(9) . ?
C126 H126 0.9300 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C50 H50 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
O41 S33 N25 110.54(17) . . ?
O41 S33 C43 107.71(19) . . ?
O42 S33 O41 117.3(2) . . ?
O42 S33 N25 106.95(18) . . ?
O42 S33 C43 108.2(2) . . ?
N25 S33 C43 105.46(19) . . ?
O110 S103 O111 116.2(2) . . ?
O110 S103 N93 108.13(18) . . ?
O110 S103 C112 108.0(2) . . ?
O111 S103 N93 110.72(18) . . ?
O111 S103 C112 109.0(2) . . ?
N93 S103 C112 104.06(19) . . ?
C83 N88 N90 108.5(3) . . ?
N88 N90 C98 117.7(3) . . ?
C84 N90 N88 112.9(3) . . ?
C84 N90 C98 129.0(3) . . ?
N23 N22 C29 118.3(3) . . ?
C17 N22 N23 112.5(3) . . ?
C17 N22 C29 128.9(3) . . ?
C86 N94 H94 124.2 . . ?
C86 N94 C91 111.7(3) . . ?
C91 N94 H94 124.2 . . ?
S33 N25 H25 118.7 . . ?
C19 N25 S33 122.5(3) . . ?
C19 N25 H25 118.7 . . ?
C19 N26 H26 124.3 . . ?
C19 N26 C27 111.3(3) . . ?
C27 N26 H26 124.3 . . ?
C18 N23 N22 108.8(3) . . ?
S103 N93 H93 118.0 . . ?
C86 N93 S103 123.9(3) . . ?
C86 N93 H93 118.0 . . ?
N88 C83 C68 111.2(3) . . ?
N88 C83 C87 117.6(4) . . ?
C87 C83 C68 130.8(4) . . ?
C83 C68 C84 102.6(3) . . ?
C83 C68 C80 125.3(3) . . ?
C83 C68 C82 128.7(3) . . ?
C84 C68 C80 121.1(3) . . ?
C84 C68 C82 117.6(3) . . ?
C80 C68 C82 57.6(2) . . ?
C91 C85 C82 106.5(3) . . ?
C92 C85 C91 118.6(3) . . ?
C92 C85 C82 134.8(3) . . ?
O89 C84 N90 126.9(3) . . ?
O89 C84 C68 128.3(3) . . ?
N90 C84 C68 104.7(3) . . ?
C68 C80 H80 112.7 . . ?
C82 C80 C68 63.6(2) . . ?
C82 C80 H80 112.7 . . ?
C77 C80 C68 121.7(3) . . ?
C77 C80 H80 112.7 . . ?
C77 C80 C82 124.8(3) . . ?
N94 C86 C82 107.0(3) . . ?
N93 C86 N94 130.2(3) . . ?
N93 C86 C82 122.8(3) . . ?
C85 C91 N94 109.2(3) . . ?
C99 C91 N94 127.8(3) . . ?
C99 C91 C85 122.9(4) . . ?
C85 C82 C68 122.0(3) . . ?
C85 C82 C80 131.6(3) . . ?
C85 C82 C86 104.3(3) . . ?
C80 C82 C68 58.8(2) . . ?
C80 C82 C86 118.3(3) . . ?
C86 C82 C68 116.0(3) . . ?
C17 C14 C15 117.3(3) . . ?
C17 C14 C13 121.4(3) . . ?
C18 C14 C17 103.0(3) . . ?
C18 C14 C15 129.6(3) . . ?
C18 C14 C13 124.1(3) . . ?
C13 C14 C15 57.3(2) . . ?
O21 C17 N22 126.4(4) . . ?
O21 C17 C14 129.3(4) . . ?
N22 C17 C14 104.4(3) . . ?
C75 C77 C80 119.2(3) . . ?
C74 C77 C80 122.5(3) . . ?
C74 C77 C75 117.9(3) . . ?
N25 C19 N26 131.0(3) . . ?
N25 C19 C15 121.8(3) . . ?
N26 C19 C15 107.1(3) . . ?
C85 C92 H92 120.8 . . ?
C85 C92 C101 118.4(4) . . ?
C101 C92 H92 120.8 . . ?
C19 C15 C14 118.0(3) . . ?
C20 C15 C14 123.1(3) . . ?
C20 C15 C19 103.6(3) . . ?
C20 C15 C13 129.0(3) . . ?
C13 C15 C14 58.6(2) . . ?
C13 C15 C19 119.6(3) . . ?
C27 C20 C15 107.0(3) . . ?
C27 C20 C28 118.7(3) . . ?
C28 C20 C15 134.1(4) . . ?
N23 C18 C14 111.3(3) . . ?
N23 C18 C24 118.1(4) . . ?
C24 C18 C14 130.2(4) . . ?
C7 C11 C13 120.4(4) . . ?
C8 C11 C13 120.6(4) . . ?
C8 C11 C7 118.8(4) . . ?
C14 C13 H13 112.5 . . ?
C15 C13 C14 64.1(3) . . ?
C15 C13 H13 112.5 . . ?
C11 C13 C14 124.2(3) . . ?
C11 C13 C15 123.0(3) . . ?
C11 C13 H13 112.5 . . ?
C105 C98 N90 121.4(4) . . ?
C106 C98 N90 119.5(4) . . ?
C106 C98 C105 119.1(4) . . ?
C20 C27 N26 110.1(3) . . ?
C20 C27 C36 123.7(4) . . ?
C36 C27 N26 126.2(4) . . ?
C71 C70 Br69 119.5(3) . . ?
C71 C70 C72 121.6(4) . . ?
C72 C70 Br69 118.9(3) . . ?
C51 C43 S33 121.5(3) . . ?
C51 C43 C52 119.1(4) . . ?
C52 C43 S33 119.4(4) . . ?
C77 C75 H75 119.3 . . ?
C72 C75 C77 121.5(4) . . ?
C72 C75 H75 119.3 . . ?
C20 C28 H28 121.1 . . ?
C38 C28 C20 117.9(4) . . ?
C38 C28 H28 121.1 . . ?
C39 C29 N22 118.5(4) . . ?
C40 C29 N22 120.5(4) . . ?
C40 C29 C39 121.0(4) . . ?
C91 C99 H99 121.4 . . ?
C91 C99 C108 117.2(4) . . ?
C108 C99 H99 121.4 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C74 119.1(4) . . ?
C74 C71 H71 120.4 . . ?
C70 C72 C75 118.8(4) . . ?
C70 C72 H72 120.6 . . ?
C75 C72 H72 120.6 . . ?
C98 C105 H105 119.8 . . ?
C114 C105 C98 120.5(4) . . ?
C114 C105 H105 119.8 . . ?
C11 C7 H7 119.8 . . ?
C4 C7 C11 120.3(5) . . ?
C4 C7 H7 119.8 . . ?
C118 C112 S103 121.8(4) . . ?
C119 C112 S103 120.0(4) . . ?
C119 C112 C118 118.1(5) . . ?
C27 C36 H36 122.0 . . ?
C45 C36 C27 116.0(4) . . ?
C45 C36 H36 122.0 . . ?
C77 C74 C71 121.0(4) . . ?
C77 C74 H74 119.5 . . ?
C71 C74 H74 119.5 . . ?
C92 C101 H101 119.1 . . ?
C108 C101 C92 121.7(4) . . ?
C108 C101 H101 119.1 . . ?
C28 C38 H38 119.1 . . ?
C45 C38 C28 121.9(4) . . ?
C45 C38 H38 119.1 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C99 C108 H108 119.5 . . ?
C101 C108 C99 121.0(4) . . ?
C101 C108 H108 119.5 . . ?
C36 C45 H45 119.1 . . ?
C38 C45 C36 121.8(4) . . ?
C38 C45 H45 119.1 . . ?
C29 C39 H39 120.9 . . ?
C29 C39 C48 118.2(5) . . ?
C48 C39 H39 120.9 . . ?
C11 C8 H8 119.4 . . ?
C11 C8 C5 121.1(5) . . ?
C5 C8 H8 119.4 . . ?
C43 C51 H51 119.7 . . ?
C43 C51 C58 120.6(4) . . ?
C58 C51 H51 119.7 . . ?
C7 C4 H4 120.9 . . ?
C3 C4 C7 118.1(5) . . ?
C3 C4 H4 120.9 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C98 C106 H106 120.2 . . ?
C98 C106 C116 119.5(5) . . ?
C116 C106 H106 120.2 . . ?
C105 C114 H114 119.6 . . ?
C121 C114 C105 120.8(5) . . ?
C121 C114 H114 119.6 . . ?
C4 C3 Br2 117.6(5) . . ?
C5 C3 Br2 120.2(5) . . ?
C5 C3 C4 122.2(5) . . ?
C51 C58 H58 119.6 . . ?
C62 C58 C51 120.8(5) . . ?
C62 C58 H58 119.6 . . ?
C58 C62 C64 120.8(6) . . ?
C1 C62 C58 118.3(5) . . ?
C1 C62 C64 121.0(5) . . ?
C43 C52 H52 120.5 . . ?
C1 C52 C43 119.1(5) . . ?
C1 C52 H52 120.5 . . ?
C124 C128 C126 118.1(6) . . ?
C124 C128 C131 120.7(6) . . ?
C126 C128 C131 121.2(6) . . ?
C8 C5 H5 120.3 . . ?
C3 C5 C8 119.4(5) . . ?
C3 C5 H5 120.3 . . ?
C112 C118 H118 119.2 . . ?
C124 C118 C112 121.5(5) . . ?
C124 C118 H118 119.2 . . ?
C114 C121 H121 120.4 . . ?
C114 C121 C116 119.1(5) . . ?
C116 C121 H121 120.4 . . ?
C29 C40 H40 120.4 . . ?
C29 C40 C50 119.3(6) . . ?
C50 C40 H40 120.4 . . ?
C106 C116 H116 119.6 . . ?
C121 C116 C106 120.9(5) . . ?
C121 C116 H116 119.6 . . ?
C128 C124 H124 119.3 . . ?
C118 C124 C128 121.5(5) . . ?
C118 C124 H124 119.3 . . ?
C39 C48 H48 119.2 . . ?
C55 C48 C39 121.7(6) . . ?
C55 C48 H48 119.2 . . ?
C62 C1 C52 122.1(5) . . ?
C62 C1 H1 118.9 . . ?
C52 C1 H1 118.9 . . ?
C112 C119 H119 120.3 . . ?
C112 C119 C126 119.4(5) . . ?
C126 C119 H119 120.3 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C55 H55 120.3 . . ?
C48 C55 C50 119.4(6) . . ?
C50 C55 H55 120.3 . . ?
C128 C126 C119 121.3(6) . . ?
C128 C126 H126 119.3 . . ?
C119 C126 H126 119.3 . . ?
C128 C131 H13A 109.5 . . ?
C128 C131 H13B 109.5 . . ?
C128 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C40 C50 H50 119.8 . . ?
C55 C50 C40 120.5(6) . . ?
C55 C50 H50 119.8 . . ?

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
Br69 C70 C71 C74 177.1(3) . . . . ?
Br69 C70 C72 C75 -177.3(3) . . . . ?
Br2 C3 C5 C8 177.8(4) . . . . ?
S33 N25 C19 N26 -6.2(7) . . . . ?
S33 N25 C19 C15 178.0(3) . . . . ?
S33 C43 C51 C58 -178.3(4) . . . . ?
S33 C43 C52 C1 178.4(5) . . . . ?
S103 N93 C86 N94 -7.2(7) . . . . ?
S103 N93 C86 C82 174.9(3) . . . . ?
S103 C112 C118 C124 -178.7(5) . . . . ?
S103 C112 C119 C126 178.3(6) . . . . ?
O41 S33 N25 C19 -21.8(4) . . . . ?
O41 S33 C43 C51 42.2(4) . . . . ?
O41 S33 C43 C52 -136.5(4) . . . . ?
N88 N90 C84 O89 -176.8(4) . . . . ?
N88 N90 C84 C68 1.5(4) . . . . ?
N88 N90 C98 C105 -173.8(4) . . . . ?
N88 N90 C98 C106 6.1(5) . . . . ?
N88 C83 C68 C84 -0.7(4) . . . . ?
N88 C83 C68 C80 143.1(3) . . . . ?
N88 C83 C68 C82 -142.8(4) . . . . ?
O42 S33 N25 C19 -150.6(4) . . . . ?
O42 S33 C43 C51 170.0(4) . . . . ?
O42 S33 C43 C52 -8.7(5) . . . . ?
N90 N88 C83 C68 1.6(4) . . . . ?
N90 N88 C83 C87 174.9(3) . . . . ?
N90 C98 C105 C114 179.7(4) . . . . ?
N90 C98 C106 C116 178.4(5) . . . . ?
O110 S103 N93 C86 -145.5(4) . . . . ?
O110 S103 C112 C118 176.3(4) . . . . ?
O110 S103 C112 C119 -0.6(5) . . . . ?
O111 S103 N93 C86 -17.1(4) . . . . ?
O111 S103 C112 C118 49.2(5) . . . . ?
O111 S103 C112 C119 -127.7(4) . . . . ?
N22 N23 C18 C14 1.5(5) . . . . ?
N22 N23 C18 C24 174.8(4) . . . . ?
N22 C29 C39 C48 -179.9(5) . . . . ?
N22 C29 C40 C50 -179.1(6) . . . . ?
N94 C86 C82 C68 125.4(3) . . . . ?
N94 C86 C82 C85 -11.7(4) . . . . ?
N94 C86 C82 C80 -167.8(3) . . . . ?
N94 C91 C99 C108 -175.0(4) . . . . ?
N25 S33 C43 C51 -75.8(4) . . . . ?
N25 S33 C43 C52 105.5(4) . . . . ?
N25 C19 C15 C14 -52.1(5) . . . . ?
N25 C19 C15 C20 167.9(4) . . . . ?
N25 C19 C15 C13 15.9(6) . . . . ?
N26 C19 C15 C14 131.3(3) . . . . ?
N26 C19 C15 C20 -8.8(4) . . . . ?
N26 C19 C15 C13 -160.8(3) . . . . ?
N26 C27 C36 C45 -176.5(4) . . . . ?
N23 N22 C17 O21 -176.2(4) . . . . ?
N23 N22 C17 C14 2.8(4) . . . . ?
N23 N22 C29 C39 -10.3(6) . . . . ?
N23 N22 C29 C40 171.0(4) . . . . ?
N93 S103 C112 C118 -68.9(5) . . . . ?
N93 S103 C112 C119 114.2(4) . . . . ?
N93 C86 C82 C68 -56.3(5) . . . . ?
N93 C86 C82 C85 166.6(4) . . . . ?
N93 C86 C82 C80 10.6(6) . . . . ?
C83 N88 N90 C84 -2.1(4) . . . . ?
C83 N88 N90 C98 -176.1(3) . . . . ?
C83 C68 C84 O89 177.8(4) . . . . ?
C83 C68 C84 N90 -0.5(4) . . . . ?
C83 C68 C80 C82 117.3(4) . . . . ?
C83 C68 C80 C77 -126.4(4) . . . . ?
C83 C68 C82 C85 126.0(4) . . . . ?
C83 C68 C82 C80 -111.6(4) . . . . ?
C83 C68 C82 C86 -2.9(6) . . . . ?
C68 C80 C82 C85 106.9(4) . . . . ?
C68 C80 C82 C86 -104.9(4) . . . . ?
C68 C80 C77 C75 55.2(5) . . . . ?
C68 C80 C77 C74 -131.7(4) . . . . ?
C85 C91 C99 C108 1.4(6) . . . . ?
C85 C92 C101 C108 -0.5(7) . . . . ?
C84 N90 C98 C105 13.3(6) . . . . ?
C84 N90 C98 C106 -166.8(4) . . . . ?
C84 C68 C80 C82 -105.0(4) . . . . ?
C84 C68 C80 C77 11.3(5) . . . . ?
C84 C68 C82 C85 -11.4(5) . . . . ?
C84 C68 C82 C80 111.0(4) . . . . ?
C84 C68 C82 C86 -140.3(3) . . . . ?
C80 C68 C84 O89 32.0(6) . . . . ?
C80 C68 C84 N90 -146.3(3) . . . . ?
C80 C68 C82 C85 -122.4(4) . . . . ?
C80 C68 C82 C86 108.7(4) . . . . ?
C80 C77 C75 C72 173.6(4) . . . . ?
C80 C77 C74 C71 -173.5(4) . . . . ?
C86 N94 C91 C85 -3.3(5) . . . . ?
C86 N94 C91 C99 173.5(4) . . . . ?
C91 N94 C86 N93 -168.6(4) . . . . ?
C91 N94 C86 C82 9.5(4) . . . . ?
C91 C85 C82 C68 -124.1(3) . . . . ?
C91 C85 C82 C80 161.1(4) . . . . ?
C91 C85 C82 C86 9.7(4) . . . . ?
C91 C85 C92 C101 2.5(6) . . . . ?
C91 C99 C108 C101 0.7(7) . . . . ?
C82 C68 C84 O89 -35.0(6) . . . . ?
C82 C68 C84 N90 146.7(3) . . . . ?
C82 C68 C80 C77 116.3(4) . . . . ?
C82 C85 C91 N94 -4.5(4) . . . . ?
C82 C85 C91 C99 178.5(4) . . . . ?
C82 C85 C92 C101 -179.6(4) . . . . ?
C82 C80 C77 C75 133.3(4) . . . . ?
C82 C80 C77 C74 -53.6(5) . . . . ?
C14 C15 C20 C27 -131.0(4) . . . . ?
C14 C15 C20 C28 53.2(6) . . . . ?
C14 C15 C13 C11 -115.4(4) . . . . ?
C17 N22 N23 C18 -2.8(5) . . . . ?
C17 N22 C29 C39 176.2(4) . . . . ?
C17 N22 C29 C40 -2.5(7) . . . . ?
C17 C14 C15 C19 -139.3(3) . . . . ?
C17 C14 C15 C20 -7.5(5) . . . . ?
C17 C14 C15 C13 111.4(4) . . . . ?
C17 C14 C18 N23 0.2(4) . . . . ?
C17 C14 C18 C24 -172.1(5) . . . . ?
C17 C14 C13 C15 -104.3(4) . . . . ?
C17 C14 C13 C11 9.4(6) . . . . ?
C77 C80 C82 C68 -111.7(4) . . . . ?
C77 C80 C82 C85 -4.9(6) . . . . ?
C77 C80 C82 C86 143.4(4) . . . . ?
C77 C75 C72 C70 -0.4(7) . . . . ?
C19 N26 C27 C20 -4.0(4) . . . . ?
C19 N26 C27 C36 174.7(4) . . . . ?
C19 C15 C20 C27 6.4(4) . . . . ?
C19 C15 C20 C28 -169.4(4) . . . . ?
C19 C15 C13 C14 -106.7(4) . . . . ?
C19 C15 C13 C11 138.0(4) . . . . ?
C92 C85 C91 N94 173.9(3) . . . . ?
C92 C85 C91 C99 -3.1(6) . . . . ?
C92 C85 C82 C68 57.7(6) . . . . ?
C92 C85 C82 C80 -17.0(7) . . . . ?
C92 C85 C82 C86 -168.4(4) . . . . ?
C92 C101 C108 C99 -1.2(7) . . . . ?
C15 C14 C17 O21 -34.0(6) . . . . ?
C15 C14 C17 N22 147.1(3) . . . . ?
C15 C14 C18 N23 -143.2(4) . . . . ?
C15 C14 C18 C24 44.5(7) . . . . ?
C15 C14 C13 C11 113.7(4) . . . . ?
C15 C20 C27 N26 -2.0(4) . . . . ?
C15 C20 C27 C36 179.2(4) . . . . ?
C15 C20 C28 C38 178.9(4) . . . . ?
C20 C15 C13 C14 109.3(4) . . . . ?
C20 C15 C13 C11 -6.1(6) . . . . ?
C20 C27 C36 C45 2.0(6) . . . . ?
C20 C28 C38 C45 -0.7(7) . . . . ?
C18 C14 C17 O21 177.1(4) . . . . ?
C18 C14 C17 N22 -1.8(4) . . . . ?
C18 C14 C15 C19 -0.1(6) . . . . ?
C18 C14 C15 C20 131.7(4) . . . . ?
C18 C14 C15 C13 -109.4(4) . . . . ?
C18 C14 C13 C15 118.7(4) . . . . ?
C18 C14 C13 C11 -127.6(4) . . . . ?
C11 C7 C4 C3 -0.8(7) . . . . ?
C11 C8 C5 C3 1.1(8) . . . . ?
C13 C14 C17 O21 32.6(6) . . . . ?
C13 C14 C17 N22 -146.3(3) . . . . ?
C13 C14 C15 C19 109.3(4) . . . . ?
C13 C14 C15 C20 -118.9(4) . . . . ?
C13 C14 C18 N23 143.5(4) . . . . ?
C13 C14 C18 C24 -28.8(7) . . . . ?
C13 C15 C20 C27 154.7(4) . . . . ?
C13 C15 C20 C28 -21.1(7) . . . . ?
C13 C11 C7 C4 174.8(4) . . . . ?
C13 C11 C8 C5 -174.9(4) . . . . ?
C98 N90 C84 O89 -3.6(6) . . . . ?
C98 N90 C84 C68 174.7(3) . . . . ?
C98 C105 C114 C121 1.2(8) . . . . ?
C98 C106 C116 C121 2.8(10) . . . . ?
C27 N26 C19 N25 -168.2(4) . . . . ?
C27 N26 C19 C15 8.0(4) . . . . ?
C27 C20 C28 C38 3.5(6) . . . . ?
C27 C36 C45 C38 0.9(7) . . . . ?
C70 C71 C74 C77 0.8(7) . . . . ?
C43 S33 N25 C19 94.4(4) . . . . ?
C43 C51 C58 C62 0.4(8) . . . . ?
C43 C52 C1 C62 -0.6(11) . . . . ?
C75 C77 C74 C71 -0.3(6) . . . . ?
C28 C20 C27 N26 174.5(3) . . . . ?
C28 C20 C27 C36 -4.3(6) . . . . ?
C28 C38 C45 C36 -1.5(8) . . . . ?
C29 N22 N23 C18 -177.4(3) . . . . ?
C29 N22 C17 O21 -2.3(7) . . . . ?
C29 N22 C17 C14 176.6(4) . . . . ?
C29 C39 C48 C55 1.0(10) . . . . ?
C29 C40 C50 C55 -3.1(12) . . . . ?
C71 C70 C72 C75 0.9(7) . . . . ?
C72 C70 C71 C74 -1.1(7) . . . . ?
C105 C98 C106 C116 -1.7(7) . . . . ?
C105 C114 C121 C116 -0.1(10) . . . . ?
C7 C11 C13 C14 53.4(5) . . . . ?
C7 C11 C13 C15 132.5(4) . . . . ?
C7 C11 C8 C5 -0.6(7) . . . . ?
C7 C4 C3 Br2 -177.9(4) . . . . ?
C7 C4 C3 C5 1.4(8) . . . . ?
C112 S103 N93 C86 99.9(4) . . . . ?
C112 C118 C124 C128 2.6(10) . . . . ?
C112 C119 C126 C128 -1.7(12) . . . . ?
C74 C77 C75 C72 0.1(6) . . . . ?
C87 C83 C68 C84 -172.9(4) . . . . ?
C87 C83 C68 C80 -29.0(6) . . . . ?
C87 C83 C68 C82 45.1(6) . . . . ?
C39 C29 C40 C50 2.3(9) . . . . ?
C39 C48 C55 C50 -1.9(13) . . . . ?
C8 C11 C13 C14 -132.3(4) . . . . ?
C8 C11 C13 C15 -53.2(5) . . . . ?
C8 C11 C7 C4 0.4(7) . . . . ?
C51 C43 C52 C1 -0.3(8) . . . . ?
C51 C58 C62 C1 -1.2(9) . . . . ?
C51 C58 C62 C64 178.9(6) . . . . ?
C4 C3 C5 C8 -1.5(8) . . . . ?
C106 C98 C105 C114 -0.3(7) . . . . ?
C114 C121 C116 C106 -1.9(11) . . . . ?
C58 C62 C1 C52 1.3(10) . . . . ?
C52 C43 C51 C58 0.4(7) . . . . ?
C118 C112 C119 C126 1.2(9) . . . . ?
C40 C29 C39 C48 -1.2(8) . . . . ?
C124 C128 C126 C119 2.5(12) . . . . ?
C48 C55 C50 C40 2.9(13) . . . . ?
C119 C112 C118 C124 -1.7(9) . . . . ?
C64 C62 C1 C52 -178.8(7) . . . . ?
C126 C128 C124 C118 -3.0(10) . . . . ?
C131 C128 C124 C118 176.6(7) . . . . ?
C131 C128 C126 C119 -177.1(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 0.000 0.000 0.000 267.3 75.7 ?
2 0.500 0.500 0.500 149.4 30.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
