# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pmkm38_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2245050'
loop_
_audit_author_name
_audit_author_address
'Devendra Yadav'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        12
_chemical_formula_moiety         '0.1(C36 H28 Br2 N2 O3 S)'
_chemical_formula_sum            'C H Br N O S'
_chemical_formula_weight         155.00
_chemical_melting_point          'Above 573'
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'

_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                   11.6632(7)
_cell_length_b                   14.6944(8)
_cell_length_c                   18.9643(12)
_cell_angle_alpha                91.705(3)
_cell_angle_beta                 93.702(3)
_cell_angle_gamma                107.315(3)
_cell_volume                     3092.3(3)
_cell_formula_units_Z            40
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      23.771
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   0.170
_shelx_estimated_absorpt_T_min   0.032
_exptl_absorpt_coefficient_mu    13.707
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2611
_diffrn_reflns_av_unetI/netI     0.2107
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            153053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.664
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      276.46
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6197
_reflns_number_total             15537
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2462
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+7.3331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1716
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C25(H25), C68(H68), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C26(H26A,H26B), C36(H36A,H36B), C32(H32A,H32B), C30(H30A,
 H30B), C70(H70A,H70B), C29(H29A,H29B), C27(H27A,H27B), C73(H73A,H73B),
 C34(H34A,H34B), C28(H28A,H28B), C33(H33A,H33B), C67(H67A,H67B), C64(H64A,H64B),
  C65(H65A,H65B), C72(H72A,H72B), C66(H66A,H66B), C35(H35A,H35B), C71(H71A,
 H71B), C63(H63A,H63B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C14(H14), C20(H20), C56(H56), C44(H44), C15(H15), C43(H43),
 C39(H39), C3(H3), C51(H51), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 1.20807(6) 0.44365(5) 0.65264(4) 0.0522(2) Uani 1 1 d . . . . .
Br3 Br 1.12334(7) 0.10226(6) 0.79061(4) 0.0658(3) Uani 1 1 d . . . . .
Br4 Br 0.66150(7) 0.02503(6) 0.43534(4) 0.0706(3) Uani 1 1 d . . . . .
Br1 Br 0.54813(8) 0.52569(7) 0.59875(4) 0.0784(3) Uani 1 1 d . . . . .
S1 S 0.89630(18) 0.38255(16) 0.96627(10) 0.0695(6) Uani 1 1 d . . . . .
S2 S 0.4646(2) 0.2320(2) 0.73774(15) 0.1126(10) Uani 1 1 d . . . . .
O3 O 1.1094(4) 0.3380(3) 0.3807(2) 0.0575(13) Uani 1 1 d . . . . .
O6 O 1.0744(4) 0.0801(3) 0.3187(3) 0.0661(14) Uani 1 1 d . . . . .
O1 O 0.5980(4) 0.5305(4) 0.8783(2) 0.0675(15) Uani 1 1 d . . . . .
N2 N 0.9067(5) 0.3108(4) 0.3474(3) 0.0438(13) Uani 1 1 d . . . . .
O2 O 0.7088(4) 0.2952(4) 0.3167(3) 0.0684(15) Uani 1 1 d . . . . .
N1 N 0.7627(4) 0.4861(4) 0.9153(3) 0.0437(13) Uani 1 1 d . . . . .
O5 O 1.4008(4) 0.2222(4) 0.4797(3) 0.0802(17) Uani 1 1 d . . . . .
C24 C 0.8732(5) 0.3638(4) 0.4887(3) 0.0353(15) Uani 1 1 d . . . . .
C6 C 0.9172(5) 0.3978(4) 0.6863(3) 0.0344(15) Uani 1 1 d . . . . .
N3 N 0.5983(5) 0.1587(4) 0.8226(3) 0.0545(15) Uani 1 1 d . . . . .
N4 N 1.2348(5) 0.1606(4) 0.3956(3) 0.0509(15) Uani 1 1 d . . . . .
C21 C 1.0644(5) 0.4035(4) 0.5921(3) 0.0369(15) Uani 1 1 d . . . . .
O4 O 0.7237(5) 0.1126(4) 0.9016(3) 0.0854(18) Uani 1 1 d . . . . .
C22 C 0.9507(5) 0.3980(4) 0.6138(3) 0.0328(14) Uani 1 1 d . . . . .
C23 C 0.8557(5) 0.3881(4) 0.5590(3) 0.0344(15) Uani 1 1 d . . . . .
C16 C 0.7765(5) 0.3407(4) 0.4365(3) 0.0400(16) Uani 1 1 d . . . . .
C11 C 0.7902(5) 0.4389(4) 0.7726(3) 0.0353(15) Uani 1 1 d . . . . .
C12 C 0.8117(5) 0.4238(4) 0.7015(3) 0.0336(14) Uani 1 1 d . . . . .
C9 C 0.8599(5) 0.4142(4) 0.8287(3) 0.0372(15) Uani 1 1 d . . . . .
C4 C 0.6445(5) 0.4804(5) 0.6646(3) 0.0449(17) Uani 1 1 d . . . . .
C7 C 0.9795(5) 0.3705(4) 0.7431(3) 0.0380(16) Uani 1 1 d . . . . .
H7 H 1.043966 0.347839 0.734423 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9880(5) 0.3611(4) 0.4703(3) 0.0395(16) Uani 1 1 d . . . . .
C13 C 0.7436(5) 0.4010(4) 0.5746(3) 0.0346(15) Uani 1 1 d . . . . .
C42 C 0.7918(5) 0.1383(4) 0.5924(3) 0.0370(15) Uani 1 1 d . . . . .
C5 C 0.7304(5) 0.4369(4) 0.6454(3) 0.0364(15) Uani 1 1 d . . . . .
C8 C 0.9487(5) 0.3760(4) 0.8113(3) 0.0421(16) Uani 1 1 d . . . . .
H8 H 0.989424 0.353047 0.846996 0.051 Uiso 1 1 calc R U . . .
C52 C 1.1984(6) 0.1788(4) 0.5197(4) 0.0444(17) Uani 1 1 d . . . . .
C60 C 1.0731(6) 0.1431(4) 0.5033(4) 0.0402(16) Uani 1 1 d . . . . .
C14 C 0.6500(5) 0.3740(4) 0.5216(3) 0.0443(17) Uani 1 1 d . . . . .
H14 H 0.574224 0.376885 0.531857 0.053 Uiso 1 1 calc R U . . .
C55 C 1.0285(6) 0.1114(4) 0.4342(3) 0.0389(16) Uani 1 1 d . . . . .
C20 C 1.0819(5) 0.3853(4) 0.5211(3) 0.0414(16) Uani 1 1 d . . . . .
H20 H 1.159024 0.389910 0.508408 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0079(6) 0.3359(4) 0.3960(4) 0.0450(17) Uani 1 1 d . . . . .
C48 C 0.8364(5) 0.1450(4) 0.6636(3) 0.0380(15) Uani 1 1 d . . . . .
C17 C 0.7935(6) 0.3139(4) 0.3630(4) 0.0459(17) Uani 1 1 d . . . . .
C49 C 1.0391(5) 0.1577(4) 0.6285(4) 0.0414(16) Uani 1 1 d . . . . .
C56 C 0.9070(6) 0.0751(4) 0.4182(3) 0.0469(17) Uani 1 1 d . . . . .
H56 H 0.878100 0.047534 0.373250 0.056 Uiso 1 1 calc R U . . .
C1 C 0.6984(5) 0.4780(4) 0.7887(3) 0.0403(16) Uani 1 1 d . . . . .
C41 C 0.9557(6) 0.1421(4) 0.6847(3) 0.0400(16) Uani 1 1 d . . . . .
C10 C 0.8370(5) 0.4297(4) 0.9029(3) 0.0408(16) Uani 1 1 d . . . . .
C44 C 0.6127(6) 0.1729(5) 0.6282(4) 0.0508(18) Uani 1 1 d . . . . .
H44 H 0.542298 0.187871 0.615505 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6656(6) 0.3432(5) 0.4544(3) 0.0487(18) Uani 1 1 d . . . . .
H15 H 0.600009 0.323966 0.421008 0.058 Uiso 1 1 calc R U . . .
C43 C 0.6825(5) 0.1552(4) 0.5762(4) 0.0463(17) Uani 1 1 d . . . . .
H43 H 0.655295 0.154648 0.528998 0.056 Uiso 1 1 calc R U . . .
C40 C 0.9814(6) 0.1282(5) 0.7556(4) 0.0491(18) Uani 1 1 d . . . . .
C53 C 1.2846(7) 0.1903(5) 0.4635(4) 0.0562(19) Uani 1 1 d . . . . .
C47 C 0.7582(6) 0.1508(4) 0.7174(4) 0.0417(16) Uani 1 1 d . . . . .
C39 C 0.8983(6) 0.1246(4) 0.8056(4) 0.0495(18) Uani 1 1 d . . . . .
H39 H 0.916501 0.111315 0.851903 0.059 Uiso 1 1 calc R U . . .
C59 C 0.9922(5) 0.1386(4) 0.5568(3) 0.0383(15) Uani 1 1 d . . . . .
C3 C 0.6290(5) 0.5003(5) 0.7344(4) 0.0478(18) Uani 1 1 d . . . . .
H3 H 0.570786 0.529204 0.744900 0.057 Uiso 1 1 calc R U . . .
C57 C 0.8258(5) 0.0786(4) 0.4682(4) 0.0430(16) Uani 1 1 d . . . . .
C45 C 0.6467(5) 0.1686(4) 0.6986(4) 0.0461(18) Uani 1 1 d . . . . .
C58 C 0.8646(5) 0.1164(4) 0.5373(4) 0.0398(16) Uani 1 1 d . . . . .
C54 C 1.1123(7) 0.1156(5) 0.3780(4) 0.0536(19) Uani 1 1 d . . . . .
C31 C 0.9275(6) 0.2837(5) 0.2746(3) 0.0536(19) Uani 1 1 d . . . . .
H31 H 1.011026 0.281956 0.276230 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6798(6) 0.4997(5) 0.8624(4) 0.0500(18) Uani 1 1 d . . . . .
C51 C 1.2410(6) 0.2065(5) 0.5888(4) 0.0528(19) Uani 1 1 d . . . . .
H51 H 1.323312 0.233723 0.599762 0.063 Uiso 1 1 calc R U . . .
C50 C 1.1640(6) 0.1945(5) 0.6418(4) 0.0492(18) Uani 1 1 d . . . . .
H50 H 1.195978 0.211432 0.688203 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7042(7) 0.1366(5) 0.8429(4) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.5704(6) 0.1832(5) 0.7553(4) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.7897(6) 0.1404(4) 0.7881(4) 0.0484(17) Uani 1 1 d . . . . .
C69 C 1.3522(7) 0.0870(5) 0.3196(5) 0.079(3) Uani 1 1 d . . . . .
H69A H 1.280702 0.038509 0.299172 0.095 Uiso 1 1 calc R U . . .
H69B H 1.380831 0.063014 0.362167 0.095 Uiso 1 1 calc R U . . .
C26 C 0.6697(6) 0.4671(5) 1.0330(4) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.673125 0.401888 1.030675 0.073 Uiso 1 1 calc R U . . .
H26B H 0.589909 0.467008 1.015116 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7645(6) 0.5294(5) 0.9890(3) 0.0541(19) Uani 1 1 d . . . . .
H25 H 0.842112 0.530201 1.012596 0.065 Uiso 1 1 calc R U . . .
C68 C 1.3209(7) 0.1753(5) 0.3380(4) 0.064(2) Uani 1 1 d . . . . .
H68 H 1.396163 0.218378 0.360778 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8503(8) 0.1863(5) 0.2456(4) 0.080(3) Uani 1 1 d . . . . .
H36A H 0.766338 0.184737 0.241782 0.096 Uiso 1 1 calc R U . . .
H36B H 0.858838 0.138323 0.277788 0.096 Uiso 1 1 calc R U . . .
C32 C 0.9194(8) 0.3592(5) 0.2237(4) 0.072(2) Uani 1 1 d . . . . .
H32A H 0.971934 0.420782 0.242305 0.086 Uiso 1 1 calc R U . . .
H32B H 0.837595 0.362838 0.219673 0.086 Uiso 1 1 calc R U . . .
C30 C 0.7658(7) 0.6327(5) 0.9901(4) 0.066(2) Uani 1 1 d . . . . .
H30A H 0.688721 0.637352 0.970954 0.079 Uiso 1 1 calc R U . . .
H30B H 0.827965 0.669147 0.961601 0.079 Uiso 1 1 calc R U . . .
C70 C 1.4484(7) 0.1063(6) 0.2674(5) 0.081(3) Uani 1 1 d . . . . .
H70A H 1.525275 0.140426 0.292202 0.097 Uiso 1 1 calc R U . . .
H70B H 1.454473 0.045754 0.248874 0.097 Uiso 1 1 calc R U . . .
C29 C 0.7908(8) 0.6717(6) 1.0667(4) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.871528 0.672784 1.083606 0.097 Uiso 1 1 calc R U . . .
H29B H 0.787246 0.736865 1.069068 0.097 Uiso 1 1 calc R U . . .
C27 C 0.6961(8) 0.5082(7) 1.1098(4) 0.083(3) Uani 1 1 d . . . . .
H27A H 0.633787 0.472072 1.138333 0.100 Uiso 1 1 calc R U . . .
H27B H 0.772461 0.501942 1.128675 0.100 Uiso 1 1 calc R U . . .
C61 C 0.5113(7) 0.1548(6) 0.8779(4) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.449026 0.177606 0.853751 0.088 Uiso 1 1 calc R U . . .
C73 C 1.2924(7) 0.2287(6) 0.2770(4) 0.068(2) Uani 1 1 d . . . . .
H73A H 1.282724 0.288607 0.294283 0.082 Uiso 1 1 calc R U . . .
H73B H 1.217206 0.191640 0.251844 0.082 Uiso 1 1 calc R U . . .
C34 C 0.8805(9) 0.2391(6) 0.1218(4) 0.084(3) Uani 1 1 d . . . . .
H34A H 0.797337 0.238066 0.112614 0.101 Uiso 1 1 calc R U . . .
H34B H 0.909685 0.224551 0.077362 0.101 Uiso 1 1 calc R U . . .
C28 C 0.7008(9) 0.6121(7) 1.1146(4) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.723109 0.636886 1.163103 0.111 Uiso 1 1 calc R U . . .
H28B H 0.621459 0.617424 1.101284 0.111 Uiso 1 1 calc R U . . .
C33 C 0.9553(9) 0.3377(6) 0.1506(4) 0.090(3) Uani 1 1 d . . . . .
H33A H 0.943713 0.385035 0.118572 0.108 Uiso 1 1 calc R U . . .
H33B H 1.039935 0.341480 0.153528 0.108 Uiso 1 1 calc R U . . .
C67 C 0.4459(8) 0.0556(6) 0.8922(5) 0.089(3) Uani 1 1 d . . . . .
H67A H 0.503009 0.024005 0.910208 0.107 Uiso 1 1 calc R U . . .
H67B H 0.406308 0.021992 0.848277 0.107 Uiso 1 1 calc R U . . .
C64 C 0.4604(8) 0.2171(7) 0.9905(5) 0.092(3) Uani 1 1 d . . . . .
H64A H 0.497588 0.254406 1.033564 0.110 Uiso 1 1 calc R U . . .
H64B H 0.400747 0.244833 0.970279 0.110 Uiso 1 1 calc R U . . .
C65 C 0.4000(9) 0.1189(7) 1.0083(5) 0.097(3) Uani 1 1 d . . . . .
H65A H 0.333900 0.119280 1.036725 0.117 Uiso 1 1 calc R U . . .
H65B H 0.456522 0.096159 1.037085 0.117 Uiso 1 1 calc R U . . .
C72 C 1.3921(9) 0.2485(7) 0.2271(5) 0.095(3) Uani 1 1 d . . . . .
H72A H 1.366386 0.274494 0.184592 0.114 Uiso 1 1 calc R U . . .
H72B H 1.462572 0.296226 0.249415 0.114 Uiso 1 1 calc R U . . .
C66 C 0.3515(8) 0.0500(7) 0.9458(4) 0.091(3) Uani 1 1 d . . . . .
H66A H 0.282236 0.063628 0.922752 0.109 Uiso 1 1 calc R U . . .
H66B H 0.324914 -0.014343 0.962109 0.109 Uiso 1 1 calc R U . . .
C35 C 0.8868(9) 0.1638(6) 0.1735(4) 0.094(3) Uani 1 1 d . . . . .
H35A H 0.833949 0.102256 0.155018 0.112 Uiso 1 1 calc R U . . .
H35B H 0.968304 0.159554 0.178190 0.112 Uiso 1 1 calc R U . . .
C71 C 1.4254(10) 0.1625(8) 0.2072(5) 0.107(3) Uani 1 1 d . . . . .
H71A H 1.497261 0.181627 0.181409 0.129 Uiso 1 1 calc R U . . .
H71B H 1.361208 0.121448 0.175326 0.129 Uiso 1 1 calc R U . . .
C63 C 0.5563(8) 0.2237(6) 0.9385(5) 0.091(3) Uani 1 1 d . . . . .
H63A H 0.581809 0.287807 0.921640 0.109 Uiso 1 1 calc R U . . .
H63B H 0.625895 0.211670 0.962594 0.109 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
Br2 C21 1.897(6) . ?
Br3 C40 1.890(6) . ?
Br4 C57 1.897(6) . ?
Br1 C4 1.891(6) . ?
S1 C10 1.621(6) . ?
S2 C46 1.624(7) . ?
O3 C18 1.228(7) . ?
O6 C54 1.222(8) . ?
O1 C2 1.220(7) . ?
N2 C18 1.399(8) . ?
N2 C17 1.385(8) . ?
N2 C31 1.482(8) . ?
O2 C17 1.239(7) . ?
N1 C10 1.392(7) . ?
N1 C2 1.409(8) . ?
N1 C25 1.514(8) . ?
O5 C53 1.307(8) . ?
C24 C23 1.413(8) . ?
C24 C16 1.406(8) . ?
C24 C19 1.417(8) . ?
C6 C22 1.454(8) . ?
C6 C12 1.436(8) . ?
C6 C7 1.396(8) . ?
N3 C37 1.402(9) . ?
N3 C46 1.380(9) . ?
N3 C61 1.497(9) . ?
N4 C53 1.380(8) . ?
N4 C54 1.398(9) . ?
N4 C68 1.508(8) . ?
C21 C22 1.394(8) . ?
C21 C20 1.404(8) . ?
O4 C37 1.206(8) . ?
C22 C23 1.441(8) . ?
C23 C13 1.424(8) . ?
C16 C17 1.478(9) . ?
C16 C15 1.369(8) . ?
C11 C12 1.410(8) . ?
C11 C9 1.419(8) . ?
C11 C1 1.401(8) . ?
C12 C5 1.436(8) . ?
C9 C8 1.369(8) . ?
C9 C10 1.473(8) . ?
C4 C5 1.401(8) . ?
C4 C3 1.383(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(8) . ?
C19 C20 1.366(8) . ?
C19 C18 1.497(9) . ?
C13 C5 1.461(8) . ?
C13 C14 1.391(8) . ?
C42 C48 1.404(8) . ?
C42 C43 1.387(8) . ?
C42 C58 1.475(8) . ?
C8 H8 0.9300 . ?
C52 C60 1.408(8) . ?
C52 C53 1.492(9) . ?
C52 C51 1.377(9) . ?
C60 C55 1.392(8) . ?
C60 C59 1.419(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(8) . ?
C55 C56 1.368(8) . ?
C55 C54 1.483(9) . ?
C20 H20 0.9300 . ?
C48 C41 1.436(8) . ?
C48 C47 1.429(8) . ?
C49 C41 1.466(9) . ?
C49 C59 1.421(8) . ?
C49 C50 1.397(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(8) . ?
C1 C3 1.376(8) . ?
C1 C2 1.468(9) . ?
C41 C40 1.393(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.385(9) . ?
C44 C45 1.376(9) . ?
C15 H15 0.9300 . ?
C43 H43 0.9300 . ?
C40 C39 1.390(9) . ?
C47 C45 1.427(8) . ?
C47 C38 1.392(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(9) . ?
C59 C58 1.446(8) . ?
C3 H3 0.9300 . ?
C57 C58 1.400(8) . ?
C45 C46 1.490(9) . ?
C31 H31 0.9800 . ?
C31 C36 1.511(9) . ?
C31 C32 1.512(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.371(9) . ?
C50 H50 0.9300 . ?
C37 C38 1.476(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C68 1.487(9) . ?
C69 C70 1.514(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.523(9) . ?
C26 C27 1.536(10) . ?
C25 H25 0.9800 . ?
C25 C30 1.514(9) . ?
C68 H68 0.9800 . ?
C68 C73 1.492(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.514(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.525(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.523(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.485(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.522(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.510(11) . ?
C61 H61 0.9800 . ?
C61 C67 1.472(10) . ?
C61 C63 1.470(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C72 1.513(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.516(10) . ?
C34 C35 1.514(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C66 1.532(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.465(11) . ?
C64 C63 1.522(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.500(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C71 1.474(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N2 C31 115.8(5) . . ?
C17 N2 C18 124.2(5) . . ?
C17 N2 C31 119.9(5) . . ?
C10 N1 C2 122.1(5) . . ?
C10 N1 C25 119.4(5) . . ?
C2 N1 C25 118.4(5) . . ?
C23 C24 C19 120.4(5) . . ?
C16 C24 C23 120.3(6) . . ?
C16 C24 C19 119.3(6) . . ?
C12 C6 C22 119.3(5) . . ?
C7 C6 C22 123.9(5) . . ?
C7 C6 C12 116.8(6) . . ?
C37 N3 C61 117.1(6) . . ?
C46 N3 C37 124.0(6) . . ?
C46 N3 C61 118.9(6) . . ?
C53 N4 C54 124.4(6) . . ?
C53 N4 C68 116.6(6) . . ?
C54 N4 C68 119.0(6) . . ?
C22 C21 Br2 123.9(5) . . ?
C22 C21 C20 121.5(5) . . ?
C20 C21 Br2 114.4(4) . . ?
C21 C22 C6 126.5(5) . . ?
C21 C22 C23 116.9(5) . . ?
C23 C22 C6 116.6(5) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 C13 119.4(5) . . ?
C13 C23 C22 121.0(6) . . ?
C24 C16 C17 120.7(6) . . ?
C15 C16 C24 119.2(6) . . ?
C15 C16 C17 120.1(6) . . ?
C12 C11 C9 120.7(5) . . ?
C1 C11 C12 120.2(5) . . ?
C1 C11 C9 119.1(6) . . ?
C11 C12 C6 119.2(5) . . ?
C11 C12 C5 120.0(5) . . ?
C5 C12 C6 120.8(6) . . ?
C11 C9 C10 120.7(5) . . ?
C8 C9 C11 117.7(6) . . ?
C8 C9 C10 121.6(5) . . ?
C5 C4 Br1 123.7(5) . . ?
C3 C4 Br1 113.9(4) . . ?
C3 C4 C5 122.2(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.1(6) . . ?
C8 C7 H7 119.0 . . ?
C24 C19 C18 120.9(6) . . ?
C20 C19 C24 118.8(6) . . ?
C20 C19 C18 120.2(6) . . ?
C23 C13 C5 119.3(5) . . ?
C14 C13 C23 117.2(6) . . ?
C14 C13 C5 123.4(5) . . ?
C48 C42 C58 118.9(5) . . ?
C43 C42 C48 118.9(6) . . ?
C43 C42 C58 122.2(6) . . ?
C12 C5 C13 116.7(5) . . ?
C4 C5 C12 116.4(5) . . ?
C4 C5 C13 126.8(5) . . ?
C9 C8 C7 122.2(6) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C60 C52 C53 121.3(6) . . ?
C51 C52 C60 118.8(6) . . ?
C51 C52 C53 119.8(6) . . ?
C52 C60 C59 120.5(6) . . ?
C55 C60 C52 119.6(6) . . ?
C55 C60 C59 119.8(6) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(6) . . ?
C15 C14 H14 118.8 . . ?
C60 C55 C54 120.3(6) . . ?
C56 C55 C60 119.9(6) . . ?
C56 C55 C54 119.8(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.4(6) . . ?
C19 C20 H20 119.3 . . ?
O3 C18 N2 123.8(6) . . ?
O3 C18 C19 119.7(6) . . ?
N2 C18 C19 116.5(6) . . ?
C42 C48 C41 122.8(6) . . ?
C42 C48 C47 118.7(6) . . ?
C47 C48 C41 118.4(6) . . ?
N2 C17 C16 118.2(6) . . ?
O2 C17 N2 121.0(6) . . ?
O2 C17 C16 120.8(6) . . ?
C59 C49 C41 119.3(5) . . ?
C50 C49 C41 123.0(6) . . ?
C50 C49 C59 117.6(6) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(6) . . ?
C57 C56 H56 119.5 . . ?
C11 C1 C2 120.9(6) . . ?
C3 C1 C11 119.3(6) . . ?
C3 C1 C2 119.8(6) . . ?
C48 C41 C49 115.3(6) . . ?
C40 C41 C48 117.7(6) . . ?
C40 C41 C49 126.9(6) . . ?
N1 C10 S1 122.4(5) . . ?
N1 C10 C9 116.7(5) . . ?
C9 C10 S1 120.9(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(6) . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.1(6) . . ?
C44 C43 H43 119.0 . . ?
C41 C40 Br3 123.8(5) . . ?
C39 C40 Br3 114.5(5) . . ?
C39 C40 C41 121.5(6) . . ?
O5 C53 N4 123.1(6) . . ?
O5 C53 C52 120.6(6) . . ?
N4 C53 C52 116.2(6) . . ?
C45 C47 C48 119.5(6) . . ?
C38 C47 C48 121.0(6) . . ?
C38 C47 C45 119.4(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.5(6) . . ?
C38 C39 H39 119.3 . . ?
C60 C59 C49 118.9(6) . . ?
C60 C59 C58 119.6(6) . . ?
C49 C59 C58 121.5(6) . . ?
C4 C3 H3 119.5 . . ?
C1 C3 C4 121.0(6) . . ?
C1 C3 H3 119.5 . . ?
C56 C57 Br4 114.4(5) . . ?
C56 C57 C58 121.8(6) . . ?
C58 C57 Br4 123.8(5) . . ?
C44 C45 C47 119.1(6) . . ?
C44 C45 C46 121.5(6) . . ?
C47 C45 C46 119.4(6) . . ?
C59 C58 C42 115.7(6) . . ?
C57 C58 C42 128.1(5) . . ?
C57 C58 C59 116.2(6) . . ?
O6 C54 N4 121.9(7) . . ?
O6 C54 C55 120.5(7) . . ?
N4 C54 C55 117.5(7) . . ?
N2 C31 H31 106.2 . . ?
N2 C31 C36 115.7(6) . . ?
N2 C31 C32 111.4(5) . . ?
C36 C31 H31 106.2 . . ?
C36 C31 C32 110.4(6) . . ?
C32 C31 H31 106.2 . . ?
O1 C2 N1 120.2(6) . . ?
O1 C2 C1 122.5(6) . . ?
N1 C2 C1 117.3(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 121.0(6) . . ?
C50 C51 H51 119.5 . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 H50 118.8 . . ?
N3 C37 C38 116.9(7) . . ?
O4 C37 N3 122.0(7) . . ?
O4 C37 C38 121.1(7) . . ?
N3 C46 S2 122.7(5) . . ?
N3 C46 C45 117.3(6) . . ?
C45 C46 S2 119.9(6) . . ?
C47 C38 C37 121.2(7) . . ?
C39 C38 C47 118.8(6) . . ?
C39 C38 C37 119.8(7) . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.0(7) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H26A C26 H26B 108.5 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
C25 C26 C27 107.8(6) . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
N1 C25 C26 112.9(6) . . ?
N1 C25 H25 105.2 . . ?
C26 C25 H25 105.2 . . ?
C30 C25 N1 113.6(6) . . ?
C30 C25 C26 113.6(6) . . ?
C30 C25 H25 105.2 . . ?
N4 C68 H68 103.9 . . ?
C69 C68 N4 112.0(6) . . ?
C69 C68 H68 103.9 . . ?
C69 C68 C73 115.8(7) . . ?
C73 C68 N4 115.5(6) . . ?
C73 C68 H68 103.9 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 C35 110.6(7) . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C31 C32 C33 111.7(7) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C25 C30 H30A 110.2 . . ?
C25 C30 H30B 110.2 . . ?
C25 C30 C29 107.8(6) . . ?
H30A C30 H30B 108.5 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C69 C70 H70A 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 C69 113.9(8) . . ?
C71 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C28 C29 C30 112.0(7) . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.4(7) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N3 C61 H61 103.2 . . ?
C67 C61 N3 111.5(6) . . ?
C67 C61 H61 103.2 . . ?
C63 C61 N3 115.3(7) . . ?
C63 C61 H61 103.2 . . ?
C63 C61 C67 118.0(7) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 C72 110.6(7) . . ?
H73A C73 H73B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C35 C34 C33 111.2(7) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 C29 112.0(7) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 C32 110.8(7) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C61 C67 H67A 109.2 . . ?
C61 C67 H67B 109.2 . . ?
C61 C67 C66 112.3(7) . . ?
H67A C67 H67B 107.9 . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C65 C64 C63 113.0(7) . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
C64 C65 H65A 108.6 . . ?
C64 C65 H65B 108.6 . . ?
C64 C65 C66 114.8(8) . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C71 C72 C73 112.8(7) . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C65 C66 C67 112.1(7) . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C36 C35 C34 111.8(7) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C70 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C72 C71 C70 115.0(8) . . ?
C72 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C61 C63 C64 111.6(7) . . ?
C61 C63 H63A 109.3 . . ?
C61 C63 H63B 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 C21 C22 C6 -16.5(8) . . . . ?
Br2 C21 C22 C23 165.9(4) . . . . ?
Br2 C21 C20 C19 -176.3(5) . . . . ?
Br3 C40 C39 C38 -179.0(5) . . . . ?
Br4 C57 C58 C42 -11.9(9) . . . . ?
Br4 C57 C58 C59 169.3(4) . . . . ?
Br1 C4 C5 C12 168.1(4) . . . . ?
Br1 C4 C5 C13 -13.8(9) . . . . ?
Br1 C4 C3 C1 -175.5(5) . . . . ?
N2 C31 C36 C35 -175.4(6) . . . . ?
N2 C31 C32 C33 173.3(6) . . . . ?
N1 C25 C30 C29 -169.7(6) . . . . ?
C24 C23 C13 C5 -172.9(5) . . . . ?
C24 C23 C13 C14 10.0(8) . . . . ?
C24 C16 C17 N2 1.0(9) . . . . ?
C24 C16 C17 O2 -178.7(6) . . . . ?
C24 C16 C15 C14 4.3(9) . . . . ?
C24 C19 C20 C21 6.4(9) . . . . ?
C24 C19 C18 O3 177.0(6) . . . . ?
C24 C19 C18 N2 -3.2(8) . . . . ?
C6 C22 C23 C24 -164.2(5) . . . . ?
C6 C22 C23 C13 14.8(8) . . . . ?
C6 C12 C5 C4 -167.5(5) . . . . ?
C6 C12 C5 C13 14.2(8) . . . . ?
C6 C7 C8 C9 -4.2(9) . . . . ?
N3 C37 C38 C47 -9.7(9) . . . . ?
N3 C37 C38 C39 176.4(6) . . . . ?
N3 C61 C67 C66 -177.0(7) . . . . ?
N3 C61 C63 C64 177.8(7) . . . . ?
N4 C68 C73 C72 173.7(7) . . . . ?
C21 C22 C23 C24 13.6(8) . . . . ?
C21 C22 C23 C13 -167.3(5) . . . . ?
O4 C37 C38 C47 168.1(7) . . . . ?
O4 C37 C38 C39 -5.7(10) . . . . ?
C22 C6 C12 C11 -169.7(5) . . . . ?
C22 C6 C12 C5 8.7(8) . . . . ?
C22 C6 C7 C8 176.6(6) . . . . ?
C22 C21 C20 C19 -0.3(9) . . . . ?
C22 C23 C13 C5 8.0(8) . . . . ?
C22 C23 C13 C14 -169.1(5) . . . . ?
C23 C24 C16 C17 -179.2(5) . . . . ?
C23 C24 C16 C15 0.8(9) . . . . ?
C23 C24 C19 C20 -2.1(8) . . . . ?
C23 C24 C19 C18 -179.7(5) . . . . ?
C23 C13 C5 C12 -22.6(8) . . . . ?
C23 C13 C5 C4 159.3(6) . . . . ?
C23 C13 C14 C15 -5.2(9) . . . . ?
C16 C24 C23 C22 171.1(5) . . . . ?
C16 C24 C23 C13 -8.0(8) . . . . ?
C16 C24 C19 C20 178.8(5) . . . . ?
C16 C24 C19 C18 1.2(8) . . . . ?
C11 C12 C5 C4 10.9(8) . . . . ?
C11 C12 C5 C13 -167.5(5) . . . . ?
C11 C9 C8 C7 6.9(9) . . . . ?
C11 C9 C10 S1 167.4(5) . . . . ?
C11 C9 C10 N1 -12.6(8) . . . . ?
C11 C1 C3 C4 3.2(10) . . . . ?
C11 C1 C2 O1 -177.3(6) . . . . ?
C11 C1 C2 N1 4.4(9) . . . . ?
C12 C6 C22 C21 159.2(6) . . . . ?
C12 C6 C22 C23 -23.2(8) . . . . ?
C12 C6 C7 C8 -5.7(8) . . . . ?
C12 C11 C9 C8 0.4(8) . . . . ?
C12 C11 C9 C10 -179.8(5) . . . . ?
C12 C11 C1 C3 0.7(9) . . . . ?
C12 C11 C1 C2 -176.1(6) . . . . ?
C9 C11 C12 C6 -10.1(8) . . . . ?
C9 C11 C12 C5 171.5(5) . . . . ?
C9 C11 C1 C3 -178.7(6) . . . . ?
C9 C11 C1 C2 4.4(9) . . . . ?
C7 C6 C22 C21 -23.1(9) . . . . ?
C7 C6 C22 C23 154.5(5) . . . . ?
C7 C6 C12 C11 12.5(8) . . . . ?
C7 C6 C12 C5 -169.2(5) . . . . ?
C19 C24 C23 C22 -8.0(8) . . . . ?
C19 C24 C23 C13 172.9(5) . . . . ?
C19 C24 C16 C17 -0.1(9) . . . . ?
C19 C24 C16 C15 179.9(6) . . . . ?
C13 C14 C15 C16 -2.0(10) . . . . ?
C42 C48 C41 C49 15.9(8) . . . . ?
C42 C48 C41 C40 -166.1(6) . . . . ?
C42 C48 C47 C45 -12.3(8) . . . . ?
C42 C48 C47 C38 168.3(6) . . . . ?
C5 C4 C3 C1 0.1(10) . . . . ?
C5 C13 C14 C15 177.8(6) . . . . ?
C8 C9 C10 S1 -12.8(8) . . . . ?
C8 C9 C10 N1 167.2(6) . . . . ?
C52 C60 C55 C56 178.8(6) . . . . ?
C52 C60 C55 C54 -0.3(9) . . . . ?
C52 C60 C59 C49 -8.8(8) . . . . ?
C52 C60 C59 C58 170.1(5) . . . . ?
C52 C51 C50 C49 -2.7(10) . . . . ?
C60 C52 C53 O5 -179.0(6) . . . . ?
C60 C52 C53 N4 -2.5(9) . . . . ?
C60 C52 C51 C50 3.9(10) . . . . ?
C60 C55 C56 C57 7.1(9) . . . . ?
C60 C55 C54 O6 173.5(6) . . . . ?
C60 C55 C54 N4 -6.2(9) . . . . ?
C60 C59 C58 C42 -164.1(5) . . . . ?
C60 C59 C58 C57 14.8(8) . . . . ?
C14 C13 C5 C12 154.4(6) . . . . ?
C14 C13 C5 C4 -23.8(10) . . . . ?
C55 C60 C59 C49 170.7(5) . . . . ?
C55 C60 C59 C58 -10.4(8) . . . . ?
C55 C56 C57 Br4 179.7(5) . . . . ?
C55 C56 C57 C58 -2.1(9) . . . . ?
C20 C21 C22 C6 167.9(5) . . . . ?
C20 C21 C22 C23 -9.7(8) . . . . ?
C20 C19 C18 O3 -0.6(9) . . . . ?
C20 C19 C18 N2 179.3(5) . . . . ?
C18 N2 C17 O2 176.4(6) . . . . ?
C18 N2 C17 C16 -3.2(9) . . . . ?
C18 N2 C31 C36 123.9(7) . . . . ?
C18 N2 C31 C32 -108.9(7) . . . . ?
C18 C19 C20 C21 -176.0(5) . . . . ?
C48 C42 C43 C44 -4.0(9) . . . . ?
C48 C42 C58 C59 -22.4(8) . . . . ?
C48 C42 C58 C57 158.9(6) . . . . ?
C48 C41 C40 Br3 169.6(4) . . . . ?
C48 C41 C40 C39 -5.0(9) . . . . ?
C48 C47 C45 C44 4.6(9) . . . . ?
C48 C47 C45 C46 -174.6(6) . . . . ?
C48 C47 C38 C39 0.2(9) . . . . ?
C48 C47 C38 C37 -173.7(6) . . . . ?
C17 N2 C18 O3 -175.9(6) . . . . ?
C17 N2 C18 C19 4.3(9) . . . . ?
C17 N2 C31 C36 -58.7(8) . . . . ?
C17 N2 C31 C32 68.5(8) . . . . ?
C17 C16 C15 C14 -175.8(6) . . . . ?
C49 C41 C40 Br3 -12.6(9) . . . . ?
C49 C41 C40 C39 172.8(6) . . . . ?
C49 C59 C58 C42 14.7(8) . . . . ?
C49 C59 C58 C57 -166.4(5) . . . . ?
C56 C55 C54 O6 -5.6(10) . . . . ?
C56 C55 C54 N4 174.7(6) . . . . ?
C56 C57 C58 C42 170.0(6) . . . . ?
C56 C57 C58 C59 -8.7(9) . . . . ?
C1 C11 C12 C6 170.4(5) . . . . ?
C1 C11 C12 C5 -8.0(8) . . . . ?
C1 C11 C9 C8 179.9(6) . . . . ?
C1 C11 C9 C10 -0.3(8) . . . . ?
C41 C48 C47 C45 170.4(5) . . . . ?
C41 C48 C47 C38 -8.9(9) . . . . ?
C41 C49 C59 C60 -172.8(5) . . . . ?
C41 C49 C59 C58 8.4(8) . . . . ?
C41 C49 C50 C51 178.4(6) . . . . ?
C41 C40 C39 C38 -3.9(10) . . . . ?
C10 N1 C2 O1 163.2(6) . . . . ?
C10 N1 C2 C1 -18.4(9) . . . . ?
C10 N1 C25 C26 -92.5(7) . . . . ?
C10 N1 C25 C30 136.3(6) . . . . ?
C10 C9 C8 C7 -173.0(6) . . . . ?
C44 C45 C46 S2 -16.4(9) . . . . ?
C44 C45 C46 N3 167.2(6) . . . . ?
C15 C16 C17 N2 -179.0(6) . . . . ?
C15 C16 C17 O2 1.3(10) . . . . ?
C43 C42 C48 C41 -170.9(5) . . . . ?
C43 C42 C48 C47 11.9(8) . . . . ?
C43 C42 C58 C59 155.6(6) . . . . ?
C43 C42 C58 C57 -23.1(9) . . . . ?
C43 C44 C45 C47 3.5(9) . . . . ?
C43 C44 C45 C46 -177.3(6) . . . . ?
C40 C39 C38 C47 6.3(10) . . . . ?
C40 C39 C38 C37 -179.7(6) . . . . ?
C53 N4 C54 O6 -170.9(6) . . . . ?
C53 N4 C54 C55 8.8(9) . . . . ?
C53 N4 C68 C69 98.3(8) . . . . ?
C53 N4 C68 C73 -126.1(7) . . . . ?
C53 C52 C60 C55 4.7(9) . . . . ?
C53 C52 C60 C59 -175.8(6) . . . . ?
C53 C52 C51 C50 -178.4(6) . . . . ?
C47 C48 C41 C49 -166.9(5) . . . . ?
C47 C48 C41 C40 11.1(8) . . . . ?
C47 C45 C46 S2 162.8(5) . . . . ?
C47 C45 C46 N3 -13.6(9) . . . . ?
C59 C60 C55 C56 -0.7(9) . . . . ?
C59 C60 C55 C54 -179.8(5) . . . . ?
C59 C49 C41 C48 -23.6(8) . . . . ?
C59 C49 C41 C40 158.6(6) . . . . ?
C59 C49 C50 C51 -4.2(9) . . . . ?
C3 C4 C5 C12 -7.1(9) . . . . ?
C3 C4 C5 C13 171.0(6) . . . . ?
C3 C1 C2 O1 5.9(10) . . . . ?
C3 C1 C2 N1 -172.5(6) . . . . ?
C45 C44 C43 C42 -3.9(10) . . . . ?
C45 C47 C38 C39 -179.1(6) . . . . ?
C45 C47 C38 C37 7.0(9) . . . . ?
C58 C42 C48 C41 7.1(8) . . . . ?
C58 C42 C48 C47 -170.0(5) . . . . ?
C58 C42 C43 C44 178.0(6) . . . . ?
C54 N4 C53 O5 171.8(6) . . . . ?
C54 N4 C53 C52 -4.5(9) . . . . ?
C54 N4 C68 C69 -79.4(8) . . . . ?
C54 N4 C68 C73 56.1(9) . . . . ?
C54 C55 C56 C57 -173.8(6) . . . . ?
C31 N2 C18 O3 1.4(9) . . . . ?
C31 N2 C18 C19 -178.4(5) . . . . ?
C31 N2 C17 O2 -0.7(9) . . . . ?
C31 N2 C17 C16 179.6(5) . . . . ?
C31 C36 C35 C34 -56.6(10) . . . . ?
C31 C32 C33 C34 55.2(10) . . . . ?
C2 N1 C10 S1 -157.7(5) . . . . ?
C2 N1 C10 C9 22.2(8) . . . . ?
C2 N1 C25 C26 83.6(7) . . . . ?
C2 N1 C25 C30 -47.6(8) . . . . ?
C2 C1 C3 C4 -179.9(6) . . . . ?
C51 C52 C60 C55 -177.6(6) . . . . ?
C51 C52 C60 C59 1.9(9) . . . . ?
C51 C52 C53 O5 3.3(10) . . . . ?
C51 C52 C53 N4 179.8(6) . . . . ?
C50 C49 C41 C48 153.8(6) . . . . ?
C50 C49 C41 C40 -24.0(10) . . . . ?
C50 C49 C59 C60 9.7(8) . . . . ?
C50 C49 C59 C58 -169.1(5) . . . . ?
C37 N3 C46 S2 -165.3(5) . . . . ?
C37 N3 C46 C45 11.1(10) . . . . ?
C37 N3 C61 C67 -74.4(9) . . . . ?
C37 N3 C61 C63 63.7(9) . . . . ?
C46 N3 C37 O4 -177.7(7) . . . . ?
C46 N3 C37 C38 0.2(9) . . . . ?
C46 N3 C61 C67 105.3(8) . . . . ?
C46 N3 C61 C63 -116.6(8) . . . . ?
C38 C47 C45 C44 -176.0(6) . . . . ?
C38 C47 C45 C46 4.8(9) . . . . ?
C69 C68 C73 C72 -52.5(10) . . . . ?
C69 C70 C71 C72 47.9(12) . . . . ?
C26 C25 C30 C29 59.4(8) . . . . ?
C26 C27 C28 C29 -55.0(9) . . . . ?
C25 N1 C10 S1 18.3(8) . . . . ?
C25 N1 C10 C9 -161.8(5) . . . . ?
C25 N1 C2 O1 -12.8(9) . . . . ?
C25 N1 C2 C1 165.6(6) . . . . ?
C25 C26 C27 C28 55.4(8) . . . . ?
C25 C30 C29 C28 -55.5(8) . . . . ?
C68 N4 C53 O5 -5.8(10) . . . . ?
C68 N4 C53 C52 177.9(5) . . . . ?
C68 N4 C54 O6 6.7(10) . . . . ?
C68 N4 C54 C55 -173.7(5) . . . . ?
C68 C69 C70 C71 -46.5(11) . . . . ?
C68 C73 C72 C71 50.2(11) . . . . ?
C36 C31 C32 C33 -56.8(9) . . . . ?
C32 C31 C36 C35 56.9(9) . . . . ?
C30 C29 C28 C27 55.2(9) . . . . ?
C70 C69 C68 N4 -174.1(7) . . . . ?
C70 C69 C68 C73 50.5(10) . . . . ?
C27 C26 C25 N1 169.3(6) . . . . ?
C27 C26 C25 C30 -59.5(7) . . . . ?
C61 N3 C37 O4 2.1(10) . . . . ?
C61 N3 C37 C38 179.9(6) . . . . ?
C61 N3 C46 S2 15.0(9) . . . . ?
C61 N3 C46 C45 -168.6(6) . . . . ?
C61 C67 C66 C65 -45.3(11) . . . . ?
C73 C72 C71 C70 -49.6(12) . . . . ?
C33 C34 C35 C36 55.2(11) . . . . ?
C67 C61 C63 C64 -46.9(11) . . . . ?
C64 C65 C66 C67 49.8(12) . . . . ?
C65 C64 C63 C61 47.8(12) . . . . ?
C35 C34 C33 C32 -53.8(11) . . . . ?
C63 C61 C67 C66 46.2(11) . . . . ?
C63 C64 C65 C66 -51.4(12) . . . . ?

_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 0.000 170.6 43.7 ?
2 0.315 0.012 0.727 10.1 0.0 ?
3 0.359 0.700 0.870 7.1 0.0 ?
4 0.641 0.300 0.130 7.1 0.0 ?
5 0.685 -0.012 0.273 10.1 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_pmkm38_0m_a         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
_vrf_PLAT020_pmkm38_0m_a         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.261 Report
RESPONSE: The overall quality of the data may be poor due to the crystal quality
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
