# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2089345'
loop_
_audit_author_name
_audit_author_address
'Yue Huang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-06-11 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 Br N3 O2'
_chemical_formula_sum            'C37 H28 Br N3 O2'
_chemical_formula_weight         626.53
_chemical_absolute_configuration ad
_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'

_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      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   12.3671(7)
_cell_length_b                   12.3671(7)
_cell_length_c                   16.8393(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2230.4(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1310 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4385
_reflns_number_total             5424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.050
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.981(10)
 0.019(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C01D(H01D), C01J(H01J), C01M(H01M)
3.b Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C01G(H01G), C01P(H01P), C01U(H01U), C01W(H01W), C01X(H01X),
 C020(H020), C026(H026), C029(H029), C02D(H02D), C02F(H02F), C02I(H02I),
 C02K(H02K), C02M(H02M), C02T(H02T), C02Y(H02Y), C030(H030), C037(H037),
 C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03I(H03I), C03K(H03K)
;
_atom_sites_solution_hydrogens   mixed
_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 1.16933(5) -0.13941(6) -0.44142(3) 0.0758(2) Uani 1 1 d . . . . .
O006 O 0.9305(3) 0.0301(3) -0.39052(18) 0.0515(8) Uani 1 1 d . . . . .
O009 O 0.7550(3) -0.3127(3) -0.6401(2) 0.0628(9) Uani 1 1 d . . . . .
N00D N 0.7683(3) -0.2304(3) -0.4576(2) 0.0415(9) Uani 1 1 d . . . . .
N00I N 0.6235(3) -0.0548(4) -0.4320(2) 0.0485(9) Uani 1 1 d . . . . .
N00G N 0.7389(3) 0.0200(4) -0.3949(2) 0.0476(9) Uani 1 1 d . . . . .
C00M C 0.8255(4) -0.0138(4) -0.4162(2) 0.0404(10) Uani 1 1 d . . . . .
C00O C 0.9120(4) -0.3123(4) -0.4721(3) 0.0448(11) Uani 1 1 d . . . . .
C00T C 0.8847(4) 0.0571(4) -0.5751(2) 0.0395(10) Uani 1 1 d . . . . .
C00W C 0.9569(4) -0.2678(4) -0.6701(3) 0.0448(10) Uani 1 1 d . . . . .
C00Z C 1.0087(4) 0.1408(4) -0.5605(3) 0.0497(11) Uani 1 1 d . . . . .
H00Z H 1.061141 0.111808 -0.543253 0.060 Uiso 1 1 calc R U . . .
C01D C 0.8247(4) -0.0821(4) -0.5607(2) 0.0367(9) Uani 1 1 d . . . . .
H01D H 0.759033 -0.123874 -0.600660 0.044 Uiso 1 1 calc R U . . .
C01F C 0.8649(4) -0.2452(4) -0.6270(2) 0.0427(10) Uani 1 1 d . . . . .
C01G C 0.4212(4) -0.3969(4) -0.6125(3) 0.0573(13) Uani 1 1 d . . . . .
H01G H 0.423636 -0.458383 -0.642857 0.069 Uiso 1 1 calc R U . . .
C01J C 0.8953(4) -0.1996(4) -0.4798(2) 0.0416(10) Uani 1 1 d . . . . .
H01J H 0.954580 -0.134015 -0.444258 0.050 Uiso 1 1 calc R U . . .
C01L C 0.7602(4) -0.1200(4) -0.4770(2) 0.0378(9) Uani 1 1 d . . . . .
C01M C 0.9081(4) -0.1430(4) -0.5641(2) 0.0393(9) Uani 1 1 d . . . . .
H01M H 0.995153 -0.078992 -0.573851 0.047 Uiso 1 1 calc R U . . .
C01N C 0.7523(5) 0.1178(4) -0.3451(3) 0.0505(12) Uani 1 1 d . . . . .
C01O C 0.6302(4) -0.1365(4) -0.4757(2) 0.0406(10) Uani 1 1 d . . . . .
C01P C 0.5221(4) -0.3184(4) -0.5666(3) 0.0516(12) Uani 1 1 d . . . . .
H01P H 0.592040 -0.327953 -0.565916 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.5213(4) -0.2258(4) -0.5215(3) 0.0443(10) Uani 1 1 d . . . . .
C01R C 1.0268(5) -0.2997(5) -0.4521(3) 0.0580(13) Uani 1 1 d . . . . .
C01U C 1.0563(6) 0.2679(5) -0.5712(3) 0.0651(14) Uani 1 1 d . . . . .
H01U H 1.140532 0.323252 -0.561952 0.078 Uiso 1 1 calc R U . . .
C01W C 0.6595(5) 0.1483(5) -0.3420(3) 0.0603(13) Uani 1 1 d . . . . .
H01W H 0.588117 0.104845 -0.372896 0.072 Uiso 1 1 calc R U . . .
C01X C 0.9810(6) 0.3121(5) -0.5950(3) 0.0661(15) Uani 1 1 d . . . . .
H01X H 1.013364 0.397532 -0.601484 0.079 Uiso 1 1 calc R U . . .
C020 C 0.8092(5) 0.1030(4) -0.6004(3) 0.0491(11) Uani 1 1 d . . . . .
H020 H 0.725465 0.048175 -0.611408 0.059 Uiso 1 1 calc R U . . .
C026 C 1.0817(5) -0.1942(5) -0.6643(3) 0.0627(14) Uani 1 1 d . . . . .
H026 H 1.114544 -0.125165 -0.630781 0.075 Uiso 1 1 calc R U . . .
C029 C 1.1177(7) -0.3190(7) -0.7549(4) 0.0860(18) Uani 1 1 d . . . . .
H029 H 1.171963 -0.336104 -0.783217 0.103 Uiso 1 1 calc R U . . .
C02D C 1.1622(6) -0.2197(6) -0.7077(4) 0.0783(17) Uani 1 1 d . . . . .
H02D H 1.247984 -0.166741 -0.703538 0.094 Uiso 1 1 calc R U . . .
C02F C 0.3130(5) -0.2968(6) -0.5665(4) 0.0753(17) Uani 1 1 d . . . . .
H02F H 0.240861 -0.291077 -0.565312 0.090 Uiso 1 1 calc R U . . .
C02I C 0.6728(6) 0.2439(6) -0.2929(4) 0.0792(17) Uani 1 1 d . . . . .
H02I H 0.609458 0.263591 -0.290272 0.095 Uiso 1 1 calc R U . . .
C02K C 0.8578(6) 0.2313(5) -0.6095(3) 0.0637(14) Uani 1 1 d . . . . .
H02K H 0.805978 0.261738 -0.625390 0.076 Uiso 1 1 calc R U . . .
C02M C 0.8120(5) -0.4331(5) -0.4778(3) 0.0599(13) Uani 1 1 d . . . . .
H02M H 0.733603 -0.445703 -0.491293 0.072 Uiso 1 1 calc R U . . .
C02T C 0.8266(7) -0.5348(6) -0.4638(4) 0.0795(18) Uani 1 1 d . . . . .
H02T H 0.758293 -0.615061 -0.468109 0.095 Uiso 1 1 calc R U . . .
C02Y C 1.0418(6) -0.4018(7) -0.4376(3) 0.0732(17) Uani 1 1 d . . . . .
H02Y H 1.119636 -0.390563 -0.424083 0.088 Uiso 1 1 calc R U . . .
C030 C 0.7775(7) 0.3092(6) -0.2484(4) 0.0886(19) Uani 1 1 d . . . . .
H030 H 0.786139 0.373595 -0.215690 0.106 Uiso 1 1 calc R U . . .
C037 C 0.3176(5) -0.3849(5) -0.6136(3) 0.0649(14) Uani 1 1 d . . . . .
H037 H 0.250430 -0.436038 -0.646109 0.078 Uiso 1 1 calc R U . . .
C038 C 0.4132(5) -0.2176(5) -0.5214(3) 0.0633(14) Uani 1 1 d . . . . .
H038 H 0.409171 -0.157573 -0.490259 0.076 Uiso 1 1 calc R U . . .
C039 C 0.9411(8) -0.5185(7) -0.4435(4) 0.086(2) Uani 1 1 d . . . . .
H039 H 0.949923 -0.587626 -0.433687 0.104 Uiso 1 1 calc R U . . .
C03A C 0.9112(7) -0.3689(7) -0.7203(5) 0.111(3) Uani 1 1 d . . . . .
H03A H 0.825448 -0.419929 -0.726731 0.133 Uiso 1 1 calc R U . . .
C03B C 0.8696(7) 0.2799(7) -0.2519(5) 0.100(2) Uani 1 1 d . . . . .
H03B H 0.942007 0.325214 -0.222221 0.120 Uiso 1 1 calc R U . . .
C03I C 0.8561(6) 0.1835(6) -0.2993(4) 0.085(2) Uani 1 1 d . . . . .
H03I H 0.918680 0.162761 -0.300164 0.102 Uiso 1 1 calc R U . . .
C03K C 0.9932(9) -0.3947(9) -0.7614(6) 0.142(4) Uani 1 1 d . . . . .
H03K H 0.961782 -0.465004 -0.793654 0.171 Uiso 1 1 calc R U . . .
H00D H 0.761(3) -0.239(3) -0.407(2) 0.014(9) Uiso 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 C01R 1.891(6) . ?
O006 C00M 1.210(5) . ?
O009 C01F 1.208(5) . ?
N00D C01J 1.467(5) . ?
N00D C01L 1.456(5) . ?
N00D H00D 0.86(4) . ?
N00I N00G 1.401(5) . ?
N00I C01O 1.286(6) . ?
N00G C00M 1.378(5) . ?
N00G C01N 1.411(6) . ?
C00M C01L 1.538(6) . ?
C00O C01J 1.513(6) . ?
C00O C01R 1.390(7) . ?
C00O C02M 1.387(7) . ?
C00T C00Z 1.377(6) . ?
C00T C01D 1.514(6) . ?
C00T C020 1.381(6) . ?
C00W C01F 1.489(6) . ?
C00W C026 1.347(7) . ?
C00W C03A 1.375(7) . ?
C00Z H00Z 0.9300 . ?
C00Z C01U 1.388(7) . ?
C01D H01D 0.9800 . ?
C01D C01L 1.571(6) . ?
C01D C01M 1.554(6) . ?
C01F C01M 1.526(6) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.372(7) . ?
C01G C037 1.362(7) . ?
C01J H01J 0.9800 . ?
C01J C01M 1.554(6) . ?
C01L C01O 1.516(6) . ?
C01M H01M 0.9800 . ?
C01N C01W 1.377(7) . ?
C01N C03I 1.363(7) . ?
C01O C01Q 1.463(6) . ?
C01P H01P 0.9300 . ?
C01P C01Q 1.378(6) . ?
C01Q C038 1.391(6) . ?
C01R C02Y 1.386(8) . ?
C01U H01U 0.9300 . ?
C01U C01X 1.355(8) . ?
C01W H01W 0.9300 . ?
C01W C02I 1.384(8) . ?
C01X H01X 0.9300 . ?
C01X C02K 1.362(8) . ?
C020 H020 0.9300 . ?
C020 C02K 1.396(7) . ?
C026 H026 0.9300 . ?
C026 C02D 1.393(8) . ?
C029 H029 0.9300 . ?
C029 C02D 1.330(9) . ?
C029 C03K 1.348(10) . ?
C02D H02D 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C037 1.371(8) . ?
C02F C038 1.363(7) . ?
C02I H02I 0.9300 . ?
C02I C030 1.358(9) . ?
C02K H02K 0.9300 . ?
C02M H02M 0.9300 . ?
C02M C02T 1.377(8) . ?
C02T H02T 0.9300 . ?
C02T C039 1.370(10) . ?
C02Y H02Y 0.9300 . ?
C02Y C039 1.359(9) . ?
C030 H030 0.9300 . ?
C030 C03B 1.358(9) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C03K 1.390(9) . ?
C03B H03B 0.9300 . ?
C03B C03I 1.373(8) . ?
C03I H03I 0.9300 . ?
C03K H03K 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
C01J N00D H00D 109(2) . . ?
C01L N00D C01J 105.5(3) . . ?
C01L N00D H00D 106(2) . . ?
C01O N00I N00G 109.3(3) . . ?
N00I N00G C01N 118.4(3) . . ?
C00M N00G N00I 111.9(3) . . ?
C00M N00G C01N 129.6(4) . . ?
O006 C00M N00G 126.5(4) . . ?
O006 C00M C01L 127.4(4) . . ?
N00G C00M C01L 106.1(4) . . ?
C01R C00O C01J 121.3(4) . . ?
C02M C00O C01J 121.8(4) . . ?
C02M C00O C01R 116.6(4) . . ?
C00Z C00T C01D 123.7(4) . . ?
C00Z C00T C020 118.3(4) . . ?
C020 C00T C01D 118.0(4) . . ?
C026 C00W C01F 124.2(4) . . ?
C026 C00W C03A 118.1(5) . . ?
C03A C00W C01F 117.7(5) . . ?
C00T C00Z H00Z 119.7 . . ?
C00T C00Z C01U 120.7(5) . . ?
C01U C00Z H00Z 119.7 . . ?
C00T C01D H01D 107.2 . . ?
C00T C01D C01L 111.7(3) . . ?
C00T C01D C01M 118.6(3) . . ?
C01L C01D H01D 107.2 . . ?
C01M C01D H01D 107.2 . . ?
C01M C01D C01L 104.4(3) . . ?
O009 C01F C00W 118.8(4) . . ?
O009 C01F C01M 120.5(4) . . ?
C00W C01F C01M 120.6(4) . . ?
C01P C01G H01G 119.9 . . ?
C037 C01G H01G 119.9 . . ?
C037 C01G C01P 120.2(5) . . ?
N00D C01J C00O 111.1(4) . . ?
N00D C01J H01J 108.6 . . ?
N00D C01J C01M 101.8(3) . . ?
C00O C01J H01J 108.6 . . ?
C00O C01J C01M 117.6(3) . . ?
C01M C01J H01J 108.6 . . ?
N00D C01L C00M 113.5(3) . . ?
N00D C01L C01D 102.6(3) . . ?
N00D C01L C01O 115.9(3) . . ?
C00M C01L C01D 111.8(3) . . ?
C01O C01L C00M 100.0(3) . . ?
C01O C01L C01D 113.5(3) . . ?
C01D C01M C01J 104.0(3) . . ?
C01D C01M H01M 109.9 . . ?
C01F C01M C01D 112.6(3) . . ?
C01F C01M C01J 110.2(3) . . ?
C01F C01M H01M 109.9 . . ?
C01J C01M H01M 109.9 . . ?
C01W C01N N00G 120.0(4) . . ?
C03I C01N N00G 121.3(4) . . ?
C03I C01N C01W 118.7(5) . . ?
N00I C01O C01L 112.5(4) . . ?
N00I C01O C01Q 119.9(4) . . ?
C01Q C01O C01L 127.4(4) . . ?
C01G C01P H01P 119.5 . . ?
C01G C01P C01Q 121.1(4) . . ?
C01Q C01P H01P 119.5 . . ?
C01P C01Q C01O 122.1(4) . . ?
C01P C01Q C038 117.9(4) . . ?
C038 C01Q C01O 120.0(4) . . ?
C00O C01R Br01 120.3(4) . . ?
C02Y C01R Br01 117.3(4) . . ?
C02Y C01R C00O 122.3(5) . . ?
C00Z C01U H01U 119.7 . . ?
C01X C01U C00Z 120.5(5) . . ?
C01X C01U H01U 119.7 . . ?
C01N C01W H01W 120.1 . . ?
C01N C01W C02I 119.9(5) . . ?
C02I C01W H01W 120.1 . . ?
C01U C01X H01X 120.0 . . ?
C01U C01X C02K 119.9(5) . . ?
C02K C01X H01X 120.0 . . ?
C00T C020 H020 119.8 . . ?
C00T C020 C02K 120.4(5) . . ?
C02K C020 H020 119.8 . . ?
C00W C026 H026 119.5 . . ?
C00W C026 C02D 121.1(5) . . ?
C02D C026 H026 119.5 . . ?
C02D C029 H029 120.3 . . ?
C02D C029 C03K 119.4(6) . . ?
C03K C029 H029 120.3 . . ?
C026 C02D H02D 119.6 . . ?
C029 C02D C026 120.7(6) . . ?
C029 C02D H02D 119.6 . . ?
C037 C02F H02F 119.7 . . ?
C038 C02F H02F 119.7 . . ?
C038 C02F C037 120.6(5) . . ?
C01W C02I H02I 119.7 . . ?
C030 C02I C01W 120.5(6) . . ?
C030 C02I H02I 119.7 . . ?
C01X C02K C020 120.1(5) . . ?
C01X C02K H02K 119.9 . . ?
C020 C02K H02K 119.9 . . ?
C00O C02M H02M 119.4 . . ?
C02T C02M C00O 121.3(5) . . ?
C02T C02M H02M 119.4 . . ?
C02M C02T H02T 119.8 . . ?
C039 C02T C02M 120.4(6) . . ?
C039 C02T H02T 119.8 . . ?
C01R C02Y H02Y 120.5 . . ?
C039 C02Y C01R 119.0(6) . . ?
C039 C02Y H02Y 120.5 . . ?
C02I C030 H030 120.2 . . ?
C03B C030 C02I 119.7(6) . . ?
C03B C030 H030 120.2 . . ?
C01G C037 C02F 119.6(5) . . ?
C01G C037 H037 120.2 . . ?
C02F C037 H037 120.2 . . ?
C01Q C038 H038 119.7 . . ?
C02F C038 C01Q 120.6(5) . . ?
C02F C038 H038 119.7 . . ?
C02T C039 H039 119.8 . . ?
C02Y C039 C02T 120.4(6) . . ?
C02Y C039 H039 119.8 . . ?
C00W C03A H03A 120.0 . . ?
C00W C03A C03K 119.9(7) . . ?
C03K C03A H03A 120.0 . . ?
C030 C03B H03B 119.9 . . ?
C030 C03B C03I 120.2(6) . . ?
C03I C03B H03B 119.9 . . ?
C01N C03I C03B 121.1(5) . . ?
C01N C03I H03I 119.5 . . ?
C03B C03I H03I 119.5 . . ?
C029 C03K C03A 120.8(7) . . ?
C029 C03K H03K 119.6 . . ?
C03A C03K H03K 119.6 . . ?

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
Br01 C01R C02Y C039 179.0(5) . . . . ?
O006 C00M C01L N00D 50.4(6) . . . . ?
O006 C00M C01L C01D -65.1(5) . . . . ?
O006 C00M C01L C01O 174.4(4) . . . . ?
O009 C01F C01M C01D -36.0(6) . . . . ?
O009 C01F C01M C01J 79.6(5) . . . . ?
N00D C01J C01M C01D 30.6(4) . . . . ?
N00D C01J C01M C01F -90.3(4) . . . . ?
N00D C01L C01O N00I 127.3(4) . . . . ?
N00D C01L C01O C01Q -57.3(5) . . . . ?
N00I N00G C00M O006 -176.1(4) . . . . ?
N00I N00G C00M C01L 2.4(4) . . . . ?
N00I N00G C01N C01W -8.5(6) . . . . ?
N00I N00G C01N C03I 171.5(5) . . . . ?
N00I C01O C01Q C01P -177.3(4) . . . . ?
N00I C01O C01Q C038 3.8(6) . . . . ?
N00G N00I C01O C01L -3.8(5) . . . . ?
N00G N00I C01O C01Q -179.6(4) . . . . ?
N00G C00M C01L N00D -128.2(4) . . . . ?
N00G C00M C01L C01D 116.4(4) . . . . ?
N00G C00M C01L C01O -4.1(4) . . . . ?
N00G C01N C01W C02I 179.7(5) . . . . ?
N00G C01N C03I C03B 178.9(6) . . . . ?
C00M N00G C01N C01W 169.2(5) . . . . ?
C00M N00G C01N C03I -10.9(8) . . . . ?
C00M C01L C01O N00I 4.9(4) . . . . ?
C00M C01L C01O C01Q -179.7(4) . . . . ?
C00O C01J C01M C01D 152.3(4) . . . . ?
C00O C01J C01M C01F 31.3(5) . . . . ?
C00O C01R C02Y C039 0.3(8) . . . . ?
C00O C02M C02T C039 0.2(9) . . . . ?
C00T C00Z C01U C01X 1.1(7) . . . . ?
C00T C01D C01L N00D -151.5(3) . . . . ?
C00T C01D C01L C00M -29.5(5) . . . . ?
C00T C01D C01L C01O 82.7(4) . . . . ?
C00T C01D C01M C01F -120.8(4) . . . . ?
C00T C01D C01M C01J 119.8(4) . . . . ?
C00T C020 C02K C01X 1.4(7) . . . . ?
C00W C01F C01M C01D 147.2(4) . . . . ?
C00W C01F C01M C01J -97.2(5) . . . . ?
C00W C026 C02D C029 -1.2(9) . . . . ?
C00W C03A C03K C029 -2.4(15) . . . . ?
C00Z C00T C01D C01L 95.0(4) . . . . ?
C00Z C00T C01D C01M -26.5(6) . . . . ?
C00Z C00T C020 C02K -1.0(6) . . . . ?
C00Z C01U C01X C02K -0.7(8) . . . . ?
C01D C00T C00Z C01U -176.7(4) . . . . ?
C01D C00T C020 C02K 175.7(4) . . . . ?
C01D C01L C01O N00I -114.3(4) . . . . ?
C01D C01L C01O C01Q 61.1(5) . . . . ?
C01F C00W C026 C02D -178.8(5) . . . . ?
C01F C00W C03A C03K -179.4(8) . . . . ?
C01G C01P C01Q C01O -176.4(4) . . . . ?
C01G C01P C01Q C038 2.6(7) . . . . ?
C01J N00D C01L C00M -77.3(4) . . . . ?
C01J N00D C01L C01D 43.5(4) . . . . ?
C01J N00D C01L C01O 167.8(3) . . . . ?
C01J C00O C01R Br01 -4.6(6) . . . . ?
C01J C00O C01R C02Y 174.0(5) . . . . ?
C01J C00O C02M C02T -174.3(5) . . . . ?
C01L N00D C01J C00O -173.1(3) . . . . ?
C01L N00D C01J C01M -47.1(4) . . . . ?
C01L C01D C01M C01F 114.0(4) . . . . ?
C01L C01D C01M C01J -5.3(4) . . . . ?
C01L C01O C01Q C01P 7.6(7) . . . . ?
C01L C01O C01Q C038 -171.4(4) . . . . ?
C01M C01D C01L N00D -22.1(4) . . . . ?
C01M C01D C01L C00M 99.9(4) . . . . ?
C01M C01D C01L C01O -147.9(4) . . . . ?
C01N N00G C00M O006 6.1(7) . . . . ?
C01N N00G C00M C01L -175.3(4) . . . . ?
C01N C01W C02I C030 1.0(9) . . . . ?
C01O N00I N00G C00M 0.8(5) . . . . ?
C01O N00I N00G C01N 178.8(4) . . . . ?
C01O C01Q C038 C02F 177.1(5) . . . . ?
C01P C01G C037 C02F -2.3(8) . . . . ?
C01P C01Q C038 C02F -1.9(8) . . . . ?
C01R C00O C01J N00D -148.6(4) . . . . ?
C01R C00O C01J C01M 94.6(5) . . . . ?
C01R C00O C02M C02T 0.4(7) . . . . ?
C01R C02Y C039 C02T 0.3(9) . . . . ?
C01U C01X C02K C020 -0.5(8) . . . . ?
C01W C01N C03I C03B -1.1(10) . . . . ?
C01W C02I C030 C03B -0.3(11) . . . . ?
C020 C00T C00Z C01U -0.2(6) . . . . ?
C020 C00T C01D C01L -81.5(4) . . . . ?
C020 C00T C01D C01M 157.0(4) . . . . ?
C026 C00W C01F O009 175.5(5) . . . . ?
C026 C00W C01F C01M -7.6(7) . . . . ?
C026 C00W C03A C03K 1.9(11) . . . . ?
C02D C029 C03K C03A 1.1(15) . . . . ?
C02I C030 C03B C03I -1.0(12) . . . . ?
C02M C00O C01J N00D 25.7(6) . . . . ?
C02M C00O C01J C01M -91.0(5) . . . . ?
C02M C00O C01R Br01 -179.3(3) . . . . ?
C02M C00O C01R C02Y -0.6(7) . . . . ?
C02M C02T C039 C02Y -0.6(9) . . . . ?
C030 C03B C03I C01N 1.8(12) . . . . ?
C037 C01G C01P C01Q -0.5(8) . . . . ?
C037 C02F C038 C01Q -0.9(9) . . . . ?
C038 C02F C037 C01G 3.0(9) . . . . ?
C03A C00W C01F O009 -3.1(7) . . . . ?
C03A C00W C01F C01M 173.7(6) . . . . ?
C03A C00W C026 C02D -0.1(9) . . . . ?
C03I C01N C01W C02I -0.2(8) . . . . ?
C03K C029 C02D C026 0.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.981(10)
2 0.019(10)

