# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2298884'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Key Laboratory of Functional Inorganic Materials of Anhui Province, Anhui U
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H4 Br N, C S2'
_chemical_formula_sum            'C68 H4 Br N2 S2'
_chemical_formula_weight         992.76
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9648(10)
_cell_length_b                   14.7598(7)
_cell_length_c                   13.8606(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.983(4)
_cell_angle_gamma                90
_cell_volume                     3607.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.39
_cell_measurement_theta_min      5.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20007
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.401
_diffrn_reflns_theta_min         5.016
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'DECTRIS PILATUS 300K'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4525
_reflns_number_total             6585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+4.8874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00O(H00O)
;
_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
Br01 Br -0.07236(4) 0.11538(5) 0.23733(5) 0.0478(2) Uani 1 1 d . . . . .
S002 S 0.81579(13) 0.57527(16) 0.84884(17) 0.0749(6) Uiso 1 1 d . . . . .
S003 S 0.67485(15) 0.45350(18) 0.79411(19) 0.0843(7) Uiso 1 1 d . . . . .
N004 N 0.0393(3) 0.2856(3) 0.3068(3) 0.0364(10) Uani 1 1 d . . . . .
C005 C 0.0170(3) 0.2299(4) 0.3801(3) 0.0279(10) Uani 1 1 d . . . . .
C006 C 0.0474(3) 0.2589(4) 0.4759(4) 0.0296(11) Uani 1 1 d . . . . .
C007 C 0.2141(3) 0.2919(3) 0.6060(4) 0.0302(11) Uani 1 1 d . . . . .
C008 C 0.1799(3) 0.3441(3) 0.5167(3) 0.0263(10) Uani 1 1 d . . . . .
C009 C 0.1326(3) 0.5114(4) 0.5000(4) 0.0338(12) Uani 1 1 d . . . . .
C00A C 0.0971(3) 0.3369(4) 0.4627(3) 0.0316(11) Uani 1 1 d . . . . .
C00B C 0.1333(3) 0.3684(4) 0.7072(4) 0.0336(12) Uani 1 1 d . . . . .
C00C C 0.1902(3) 0.3000(4) 0.6941(4) 0.0337(12) Uani 1 1 d . . . . .
C00D C 0.1911(3) 0.5333(4) 0.4541(4) 0.0381(13) Uani 1 1 d . . . . .
C00E C -0.0316(3) 0.1559(4) 0.3649(4) 0.0370(12) Uani 1 1 d . . . . .
C00F C 0.1022(3) 0.4253(4) 0.6307(4) 0.0310(11) Uani 1 1 d . . . . .
C00G C 0.2483(3) 0.4651(4) 0.4393(3) 0.0390(13) Uani 1 1 d . . . . .
C00H C 0.0839(3) 0.3461(4) 0.3533(4) 0.0353(12) Uani 1 1 d . . . . .
H00H H 0.105901 0.391538 0.321604 0.042 Uiso 1 1 calc R . . . .
C00I C 0.1177(3) 0.4170(4) 0.5303(4) 0.0301(11) Uani 1 1 d . . . . .
C00J C 0.2449(3) 0.3777(4) 0.4749(3) 0.0323(12) Uani 1 1 d . . . . .
C00K C -0.0494(4) 0.1115(5) 0.4467(4) 0.0472(15) Uani 1 1 d . . . . .
H00K H -0.080861 0.060945 0.438115 0.057 Uiso 1 1 calc R . . . .
C00L C 0.0281(3) 0.2167(4) 0.5563(4) 0.0386(13) Uani 1 1 d . . . . .
H00L H 0.047096 0.237328 0.619571 0.046 Uiso 1 1 calc R . . . .
C00M C 0.0934(3) 0.5202(4) 0.6512(5) 0.0392(13) Uani 1 1 d . . . . .
C00N C 0.7449(4) 0.5158(5) 0.8198(5) 0.0536(16) Uiso 1 1 d . . . . .
C00O C -0.0204(4) 0.1427(5) 0.5405(4) 0.0477(15) Uani 1 1 d . . . . .
H00O H -0.033574 0.113352 0.594232 0.057 Uiso 1 1 calc R . . . .
C00P C 0.2938(3) 0.2820(4) 0.6050(5) 0.0413(13) Uani 1 1 d . . . . .
C00Q C 0.2083(4) 0.6795(4) 0.5384(5) 0.0484(15) Uani 1 1 d . . . . .
C00R C 0.3127(3) 0.3341(4) 0.5249(4) 0.0414(14) Uani 1 1 d . . . . .
C00S C 0.1116(3) 0.5720(4) 0.5711(5) 0.0429(14) Uani 1 1 d . . . . .
C00T C 0.2434(4) 0.2932(4) 0.7862(4) 0.0430(14) Uani 1 1 d . . . . .
C00U C 0.3206(4) 0.5106(4) 0.4516(4) 0.0444(15) Uani 1 1 d . . . . .
C00V C 0.3861(4) 0.4680(5) 0.4971(5) 0.0491(16) Uani 1 1 d . . . . .
C00W C 0.3964(4) 0.7088(4) 0.6975(5) 0.0480(15) Uani 1 1 d . . . . .
C00X C 0.2296(4) 0.6186(4) 0.4726(4) 0.0440(14) Uani 1 1 d . . . . .
C00Y C 0.3211(4) 0.2789(4) 0.7849(5) 0.0491(16) Uani 1 1 d . . . . .
C00Z C 0.1530(3) 0.4018(5) 0.8071(4) 0.0438(15) Uani 1 1 d . . . . .
C010 C 0.3417(4) 0.7156(4) 0.6053(5) 0.0480(15) Uani 1 1 d . . . . .
C011 C 0.4561(4) 0.5890(5) 0.8537(5) 0.0575(19) Uani 1 1 d . . . . .
C012 C 0.1415(4) 0.4929(5) 0.8260(5) 0.0483(16) Uani 1 1 d . . . . .
C013 C 0.4528(4) 0.6418(5) 0.6841(5) 0.0485(16) Uani 1 1 d . . . . .
C014 C 0.1480(4) 0.6554(4) 0.5902(5) 0.0482(15) Uani 1 1 d . . . . .
C015 C 0.4331(3) 0.6076(5) 0.5843(5) 0.0513(17) Uani 1 1 d . . . . .
C016 C 0.4023(4) 0.6544(5) 0.8673(4) 0.0531(17) Uani 1 1 d . . . . .
C017 C 0.2031(4) 0.6326(5) 0.8573(5) 0.0553(18) Uani 1 1 d . . . . .
C018 C 0.3641(4) 0.6524(5) 0.5365(4) 0.0480(15) Uani 1 1 d . . . . .
C019 C 0.3463(4) 0.2727(4) 0.6936(5) 0.0518(17) Uani 1 1 d . . . . .
C01A C 0.1111(3) 0.5522(4) 0.7470(5) 0.0469(15) Uani 1 1 d . . . . .
C01B C 0.3937(4) 0.4748(5) 0.9387(4) 0.059(2) Uani 1 1 d . . . . .
C01C C 0.3092(4) 0.6058(5) 0.4717(4) 0.0476(15) Uani 1 1 d . . . . .
C01D C 0.4438(3) 0.5162(5) 0.5652(5) 0.0511(17) Uani 1 1 d . . . . .
C01E C 0.1497(4) 0.6395(5) 0.7669(5) 0.0515(17) Uani 1 1 d . . . . .
C01F C 0.2755(4) 0.4025(5) 0.9211(4) 0.0521(18) Uani 1 1 d . . . . .
C01G C 0.3826(3) 0.3764(5) 0.5351(5) 0.0499(16) Uani 1 1 d . . . . .
C01H C 0.3718(4) 0.7146(4) 0.7865(5) 0.0528(17) Uani 1 1 d . . . . .
C01I C 0.4370(3) 0.3682(5) 0.6262(6) 0.0578(19) Uani 1 1 d . . . . .
C01J C 0.2398(4) 0.7352(4) 0.6991(6) 0.0534(17) Uani 1 1 d . . . . .
C01K C 0.1663(4) 0.6892(4) 0.6888(6) 0.0540(17) Uani 1 1 d . . . . .
C01L C 0.2651(4) 0.7284(4) 0.6076(5) 0.0509(16) Uani 1 1 d . . . . .
C01M C 0.3370(5) 0.5431(6) 0.9522(4) 0.063(2) Uani 1 1 d . . . . .
C01N C 0.2928(4) 0.7282(4) 0.7888(5) 0.0535(17) Uani 1 1 d . . . . .
C01O C 0.4521(4) 0.4974(5) 0.8906(5) 0.061(2) Uani 1 1 d . . . . .
C01P C 0.3422(4) 0.6300(5) 0.9163(4) 0.0551(18) Uani 1 1 d . . . . .
C01Q C 0.1993(4) 0.5399(5) 0.8955(5) 0.0569(19) Uani 1 1 d . . . . .
C01R C 0.4747(3) 0.4567(5) 0.6446(6) 0.0548(18) Uani 1 1 d . . . . .
C01S C 0.2641(5) 0.4977(5) 0.9407(4) 0.057(2) Uani 1 1 d . . . . .
C01T C 0.3774(4) 0.3292(5) 0.8540(5) 0.062(2) Uani 1 1 d . . . . .
C01U C 0.4387(4) 0.3518(5) 0.8035(6) 0.062(2) Uani 1 1 d . . . . .
C01V C 0.4819(3) 0.5833(5) 0.7605(5) 0.0547(17) Uani 1 1 d . . . . .
C01W C 0.2212(4) 0.3545(5) 0.8553(4) 0.0489(16) Uani 1 1 d . . . . .
C01X C 0.4750(3) 0.4354(5) 0.8207(6) 0.062(2) Uani 1 1 d . . . . .
C01Y C 0.4199(3) 0.3179(5) 0.7031(6) 0.0586(19) Uani 1 1 d . . . . .
C01Z C 0.3560(4) 0.3880(5) 0.9193(5) 0.060(2) Uani 1 1 d . . . . .
C020 C 0.4937(3) 0.4886(5) 0.7407(6) 0.061(2) Uani 1 1 d . . . . .
C021 C 0.2734(4) 0.6755(5) 0.8687(5) 0.0580(19) 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
Br01 C00E 1.877(5) . ?
S002 C00N 1.536(7) . ?
S003 C00N 1.545(7) . ?
N004 C005 1.423(7) . ?
N004 C00H 1.288(7) . ?
C005 C006 1.402(6) . ?
C005 C00E 1.390(8) . ?
C006 C00A 1.489(7) . ?
C006 C00L 1.377(7) . ?
C007 C008 1.488(7) . ?
C007 C00C 1.375(7) . ?
C007 C00P 1.442(8) . ?
C008 C00A 1.537(7) . ?
C008 C00I 1.589(7) . ?
C008 C00J 1.484(7) . ?
C009 C00D 1.367(8) . ?
C009 C00I 1.494(8) . ?
C009 C00S 1.433(8) . ?
C00A C00H 1.496(7) . ?
C00A C00I 1.510(7) . ?
C00B C00C 1.471(8) . ?
C00B C00F 1.384(8) . ?
C00B C00Z 1.447(7) . ?
C00C C00T 1.445(7) . ?
C00D C00G 1.480(9) . ?
C00D C00X 1.435(8) . ?
C00E C00K 1.399(8) . ?
C00F C00I 1.476(7) . ?
C00F C00M 1.444(8) . ?
C00G C00J 1.386(8) . ?
C00G C00U 1.444(8) . ?
C00J C00R 1.434(8) . ?
C00K C00O 1.384(8) . ?
C00L C00O 1.388(8) . ?
C00M C00S 1.436(9) . ?
C00M C01A 1.388(9) . ?
C00P C00R 1.443(9) . ?
C00P C019 1.406(9) . ?
C00Q C00X 1.385(9) . ?
C00Q C014 1.453(10) . ?
C00Q C01L 1.453(9) . ?
C00R C01G 1.385(9) . ?
C00S C014 1.395(9) . ?
C00T C00Y 1.415(9) . ?
C00T C01W 1.428(9) . ?
C00U C00V 1.377(10) . ?
C00U C01C 1.454(9) . ?
C00V C01D 1.449(9) . ?
C00V C01G 1.456(10) . ?
C00W C010 1.460(9) . ?
C00W C013 1.453(10) . ?
C00W C01H 1.391(9) . ?
C00X C01C 1.445(10) . ?
C00Y C019 1.426(10) . ?
C00Y C01T 1.457(9) . ?
C00Z C012 1.393(9) . ?
C00Z C01W 1.457(10) . ?
C010 C018 1.445(9) . ?
C010 C01L 1.395(10) . ?
C011 C016 1.405(11) . ?
C011 C01O 1.452(10) . ?
C011 C01V 1.455(10) . ?
C012 C01A 1.426(10) . ?
C012 C01Q 1.451(9) . ?
C013 C015 1.451(9) . ?
C013 C01V 1.389(10) . ?
C014 C01K 1.432(10) . ?
C015 C018 1.450(10) . ?
C015 C01D 1.394(10) . ?
C016 C01H 1.452(10) . ?
C016 C01P 1.427(10) . ?
C017 C01E 1.429(10) . ?
C017 C01Q 1.473(11) . ?
C017 C021 1.395(9) . ?
C018 C01C 1.384(9) . ?
C019 C01Y 1.464(10) . ?
C01A C01E 1.465(9) . ?
C01B C01M 1.471(12) . ?
C01B C01O 1.386(11) . ?
C01B C01Z 1.450(10) . ?
C01D C01R 1.435(10) . ?
C01E C01K 1.386(10) . ?
C01F C01S 1.453(11) . ?
C01F C01W 1.396(8) . ?
C01F C01Z 1.466(11) . ?
C01G C01I 1.446(10) . ?
C01H C01N 1.438(10) . ?
C01I C01R 1.471(10) . ?
C01I C01Y 1.380(11) . ?
C01J C01K 1.467(9) . ?
C01J C01L 1.431(10) . ?
C01J C01N 1.418(10) . ?
C01M C01P 1.385(10) . ?
C01M C01S 1.452(10) . ?
C01N C021 1.450(10) . ?
C01O C01X 1.449(12) . ?
C01P C021 1.450(11) . ?
C01Q C01S 1.363(11) . ?
C01R C020 1.393(11) . ?
C01T C01U 1.452(11) . ?
C01T C01Z 1.363(12) . ?
C01U C01X 1.395(11) . ?
C01U C01Y 1.456(11) . ?
C01V C020 1.448(11) . ?
C01X C020 1.448(11) . ?

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
C00H N004 C005 106.0(4) . . ?
C006 C005 N004 112.8(4) . . ?
C00E C005 N004 126.8(5) . . ?
C00E C005 C006 120.3(5) . . ?
C005 C006 C00A 104.8(4) . . ?
C00L C006 C005 121.0(5) . . ?
C00L C006 C00A 134.2(5) . . ?
C00C C007 C008 123.0(5) . . ?
C00C C007 C00P 119.8(5) . . ?
C00P C007 C008 107.3(5) . . ?
C007 C008 C00A 125.2(4) . . ?
C007 C008 C00I 116.1(4) . . ?
C00A C008 C00I 57.7(3) . . ?
C00J C008 C007 105.5(4) . . ?
C00J C008 C00A 126.4(4) . . ?
C00J C008 C00I 116.4(4) . . ?
C00D C009 C00I 123.1(5) . . ?
C00D C009 C00S 119.9(5) . . ?
C00S C009 C00I 107.8(5) . . ?
C006 C00A C008 122.8(4) . . ?
C006 C00A C00H 102.2(4) . . ?
C006 C00A C00I 127.7(4) . . ?
C00H C00A C008 116.1(4) . . ?
C00H C00A C00I 122.0(5) . . ?
C00I C00A C008 62.9(3) . . ?
C00F C00B C00C 120.6(4) . . ?
C00F C00B C00Z 121.0(5) . . ?
C00Z C00B C00C 107.6(5) . . ?
C007 C00C C00B 120.8(5) . . ?
C007 C00C C00T 120.8(5) . . ?
C00T C00C C00B 107.2(5) . . ?
C009 C00D C00G 121.3(5) . . ?
C009 C00D C00X 120.7(6) . . ?
C00X C00D C00G 107.4(5) . . ?
C005 C00E Br01 121.0(4) . . ?
C005 C00E C00K 118.6(5) . . ?
C00K C00E Br01 120.4(4) . . ?
C00B C00F C00I 123.5(5) . . ?
C00B C00F C00M 118.8(5) . . ?
C00M C00F C00I 108.2(5) . . ?
C00J C00G C00D 120.3(5) . . ?
C00J C00G C00U 119.4(6) . . ?
C00U C00G C00D 107.4(5) . . ?
N004 C00H C00A 114.0(5) . . ?
C009 C00I C008 115.5(4) . . ?
C009 C00I C00A 126.3(4) . . ?
C00A C00I C008 59.4(3) . . ?
C00F C00I C008 115.5(4) . . ?
C00F C00I C009 105.3(4) . . ?
C00F C00I C00A 125.6(5) . . ?
C00G C00J C008 122.7(5) . . ?
C00G C00J C00R 119.9(5) . . ?
C00R C00J C008 108.6(5) . . ?
C00O C00K C00E 120.2(5) . . ?
C006 C00L C00O 118.4(5) . . ?
C00S C00M C00F 108.4(5) . . ?
C01A C00M C00F 120.2(6) . . ?
C01A C00M C00S 121.0(6) . . ?
S002 C00N S003 177.8(6) . . ?
C00K C00O C00L 121.5(6) . . ?
C007 C00P C00R 109.4(5) . . ?
C019 C00P C007 120.2(6) . . ?
C019 C00P C00R 120.4(6) . . ?
C00X C00Q C014 119.5(6) . . ?
C00X C00Q C01L 120.6(6) . . ?
C014 C00Q C01L 106.9(6) . . ?
C00J C00R C00P 108.0(5) . . ?
C01G C00R C00J 121.1(6) . . ?
C01G C00R C00P 120.2(6) . . ?
C009 C00S C00M 109.1(5) . . ?
C014 C00S C009 120.4(6) . . ?
C014 C00S C00M 119.4(6) . . ?
C00Y C00T C00C 119.1(6) . . ?
C00Y C00T C01W 120.3(6) . . ?
C01W C00T C00C 109.0(5) . . ?
C00G C00U C01C 108.4(6) . . ?
C00V C00U C00G 120.8(6) . . ?
C00V C00U C01C 119.6(6) . . ?
C00U C00V C01D 121.1(6) . . ?
C00U C00V C01G 119.9(6) . . ?
C01D C00V C01G 107.2(6) . . ?
C013 C00W C010 107.7(6) . . ?
C01H C00W C010 119.8(6) . . ?
C01H C00W C013 120.1(6) . . ?
C00D C00X C01C 109.1(6) . . ?
C00Q C00X C00D 120.2(6) . . ?
C00Q C00X C01C 119.2(6) . . ?
C00T C00Y C019 120.2(5) . . ?
C00T C00Y C01T 118.7(7) . . ?
C019 C00Y C01T 108.4(6) . . ?
C00B C00Z C01W 107.8(5) . . ?
C012 C00Z C00B 119.4(6) . . ?
C012 C00Z C01W 121.1(6) . . ?
C018 C010 C00W 108.0(6) . . ?
C01L C010 C00W 119.4(6) . . ?
C01L C010 C018 120.2(6) . . ?
C016 C011 C01O 120.7(7) . . ?
C016 C011 C01V 120.2(6) . . ?
C01O C011 C01V 107.7(7) . . ?
C00Z C012 C01A 119.8(5) . . ?
C00Z C012 C01Q 118.3(7) . . ?
C01A C012 C01Q 109.8(6) . . ?
C015 C013 C00W 108.0(6) . . ?
C01V C013 C00W 119.8(6) . . ?
C01V C013 C015 119.9(7) . . ?
C00S C014 C00Q 119.2(6) . . ?
C00S C014 C01K 120.1(6) . . ?
C01K C014 C00Q 109.3(6) . . ?
C018 C015 C013 108.0(6) . . ?
C01D C015 C013 120.0(7) . . ?
C01D C015 C018 119.4(6) . . ?
C011 C016 C01H 119.0(6) . . ?
C011 C016 C01P 119.5(7) . . ?
C01P C016 C01H 108.2(7) . . ?
C01E C017 C01Q 108.2(6) . . ?
C021 C017 C01E 120.5(7) . . ?
C021 C017 C01Q 118.9(7) . . ?
C010 C018 C015 108.3(6) . . ?
C01C C018 C010 119.7(6) . . ?
C01C C018 C015 120.8(6) . . ?
C00P C019 C00Y 119.7(6) . . ?
C00P C019 C01Y 118.6(7) . . ?
C00Y C019 C01Y 109.0(6) . . ?
C00M C01A C012 120.7(6) . . ?
C00M C01A C01E 119.5(6) . . ?
C012 C01A C01E 107.2(6) . . ?
C01O C01B C01M 120.2(7) . . ?
C01O C01B C01Z 119.6(8) . . ?
C01Z C01B C01M 108.5(7) . . ?
C00X C01C C00U 107.7(5) . . ?
C018 C01C C00U 119.7(6) . . ?
C018 C01C C00X 120.9(6) . . ?
C015 C01D C00V 119.5(7) . . ?
C015 C01D C01R 119.6(6) . . ?
C01R C01D C00V 108.8(6) . . ?
C017 C01E C01A 108.5(6) . . ?
C01K C01E C017 121.0(6) . . ?
C01K C01E C01A 118.9(6) . . ?
C01S C01F C01Z 108.6(6) . . ?
C01W C01F C01S 120.5(7) . . ?
C01W C01F C01Z 118.9(7) . . ?
C00R C01G C00V 118.8(6) . . ?
C00R C01G C01I 120.0(6) . . ?
C01I C01G C00V 109.0(6) . . ?
C00W C01H C016 120.6(7) . . ?
C00W C01H C01N 120.6(6) . . ?
C01N C01H C016 107.3(6) . . ?
C01G C01I C01R 106.8(7) . . ?
C01Y C01I C01G 120.5(6) . . ?
C01Y C01I C01R 120.4(7) . . ?
C01L C01J C01K 108.3(6) . . ?
C01N C01J C01K 119.6(7) . . ?
C01N C01J C01L 119.8(6) . . ?
C014 C01K C01J 107.0(6) . . ?
C01E C01K C014 121.1(6) . . ?
C01E C01K C01J 119.4(7) . . ?
C010 C01L C00Q 119.3(6) . . ?
C010 C01L C01J 120.8(6) . . ?
C01J C01L C00Q 108.5(6) . . ?
C01P C01M C01B 119.5(7) . . ?
C01P C01M C01S 120.6(8) . . ?
C01S C01M C01B 107.6(7) . . ?
C01H C01N C021 108.9(7) . . ?
C01J C01N C01H 119.5(6) . . ?
C01J C01N C021 119.3(6) . . ?
C01B C01O C011 119.1(8) . . ?
C01B C01O C01X 120.4(7) . . ?
C01X C01O C011 108.2(7) . . ?
C016 C01P C021 108.8(6) . . ?
C01M C01P C016 120.9(8) . . ?
C01M C01P C021 118.8(7) . . ?
C012 C01Q C017 106.3(7) . . ?
C01S C01Q C012 121.9(7) . . ?
C01S C01Q C017 119.7(6) . . ?
C01D C01R C01I 108.2(6) . . ?
C020 C01R C01D 121.0(7) . . ?
C020 C01R C01I 119.1(7) . . ?
C01M C01S C01F 108.1(7) . . ?
C01Q C01S C01F 119.6(6) . . ?
C01Q C01S C01M 120.9(7) . . ?
C01U C01T C00Y 107.3(7) . . ?
C01Z C01T C00Y 120.8(7) . . ?
C01Z C01T C01U 120.7(7) . . ?
C01T C01U C01Y 108.8(6) . . ?
C01X C01U C01T 119.6(8) . . ?
C01X C01U C01Y 118.8(8) . . ?
C013 C01V C011 120.2(7) . . ?
C013 C01V C020 120.2(7) . . ?
C020 C01V C011 107.9(7) . . ?
C00T C01W C00Z 108.3(5) . . ?
C01F C01W C00T 120.7(6) . . ?
C01F C01W C00Z 118.6(7) . . ?
C01U C01X C01O 119.4(7) . . ?
C01U C01X C020 121.2(7) . . ?
C020 C01X C01O 107.8(7) . . ?
C01I C01Y C019 120.3(6) . . ?
C01I C01Y C01U 120.6(7) . . ?
C01U C01Y C019 106.4(7) . . ?
C01B C01Z C01F 107.2(7) . . ?
C01T C01Z C01B 120.3(8) . . ?
C01T C01Z C01F 120.6(6) . . ?
C01R C020 C01V 119.3(7) . . ?
C01R C020 C01X 119.9(7) . . ?
C01V C020 C01X 108.3(7) . . ?
C017 C021 C01N 120.1(7) . . ?
C017 C021 C01P 121.1(7) . . ?
C01N C021 C01P 106.7(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
