# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2189938'
loop_
_audit_author_name
_audit_author_address
'compound '
;Dalian university of technology
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_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         'C28 H19 Br N2 O4'
_chemical_formula_sum            'C27 H19 Br N3 O4'
_chemical_formula_weight         529.36
_chemical_absolute_configuration rm
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5080(5)
_cell_length_b                   12.3736(6)
_cell_length_c                   20.7192(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2437.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      22.794
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5422
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.7271.
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    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      295.0
_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         0.767
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3778
_reflns_number_total             5592
_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       '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         0.355
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Flack x determined using 1265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.096
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C)
;
_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 -0.12592(8) 0.75795(6) 0.83431(3) 0.0877(3) Uani 1 1 d . . . . .
O002 O 0.5786(4) 0.5974(3) 0.40294(17) 0.0588(10) Uani 1 1 d . . . . .
O003 O 0.6890(3) 0.4913(3) 0.47434(18) 0.0577(9) Uani 1 1 d . . . . .
N004 N 0.2236(4) 0.6475(3) 0.3886(2) 0.0461(10) Uani 1 1 d . . . . .
O005 O 0.3717(4) 0.4565(3) 0.68514(19) 0.0687(11) Uani 1 1 d . . . . .
N006 N 0.2872(4) 0.7432(3) 0.40860(18) 0.0435(9) Uani 1 1 d . . . . .
C007 C 0.3424(5) 0.5679(4) 0.5959(2) 0.0401(10) Uani 1 1 d . . . . .
O008 O 0.4287(5) 0.7998(3) 0.49341(17) 0.0582(10) Uani 1 1 d . . . . .
C009 C 0.2594(5) 0.6113(4) 0.5514(2) 0.0432(11) Uani 1 1 d . . . . .
H009 H 0.168382 0.635953 0.558711 0.052 Uiso 1 1 calc R U . . .
C00A C 0.2016(5) 0.5910(4) 0.7017(2) 0.0425(11) Uani 1 1 d . . . . .
C00B C 0.3100(5) 0.5336(4) 0.6629(2) 0.0463(12) Uani 1 1 d . . . . .
C00C C 0.4713(5) 0.5610(4) 0.5029(2) 0.0389(11) Uani 1 1 d . . . . .
C00D C 0.2491(5) 0.5742(4) 0.4305(2) 0.0403(11) Uani 1 1 d . . . . .
C00E C 0.3339(5) 0.6149(4) 0.4873(2) 0.0396(10) Uani 1 1 d . . . . .
C00F C 0.4760(5) 0.5366(4) 0.5656(2) 0.0392(10) Uani 1 1 d . . . . .
H00F H 0.551705 0.504777 0.586756 0.047 Uiso 1 1 calc R U . . .
C00G C 0.5836(5) 0.5528(4) 0.4544(2) 0.0421(11) Uani 1 1 d . . . . .
C00H C 0.1269(6) 0.4347(4) 0.3659(3) 0.0536(12) Uani 1 1 d . . . . .
H00H H 0.112507 0.485884 0.333733 0.064 Uiso 1 1 calc R U . . .
C00I C 0.1638(5) 0.6976(4) 0.6912(2) 0.0496(12) Uani 1 1 d . . . . .
H00I H 0.204373 0.735492 0.657175 0.060 Uiso 1 1 calc R U . . .
C00J C 0.0671(6) 0.7484(5) 0.7302(2) 0.0548(12) Uani 1 1 d . . . . .
H00J H 0.042910 0.820241 0.723181 0.066 Uiso 1 1 calc R U . . .
C00K C 0.3416(5) 0.9322(4) 0.3849(3) 0.0561(14) Uani 1 1 d . . . . .
H00K H 0.401300 0.935674 0.420334 0.067 Uiso 1 1 calc R U . . .
C00L C 0.1388(5) 0.5345(4) 0.7517(2) 0.0490(12) Uani 1 1 d . . . . .
H00L H 0.163011 0.462730 0.758850 0.059 Uiso 1 1 calc R U . . .
C00M C 0.2719(5) 0.8366(4) 0.3695(3) 0.0463(12) Uani 1 1 d . . . . .
C00N C 0.1965(5) 0.4632(4) 0.4223(2) 0.0465(12) Uani 1 1 d . . . . .
C00O C 0.0066(6) 0.6902(4) 0.7801(2) 0.0535(13) Uani 1 1 d . . . . .
C00P C 0.3597(5) 0.7330(4) 0.4657(2) 0.0417(10) Uani 1 1 d . . . . .
C00Q C 0.0403(6) 0.5838(5) 0.7910(2) 0.0556(14) Uani 1 1 d . . . . .
H00Q H -0.002444 0.545550 0.824315 0.067 Uiso 1 1 calc R U . . .
C00R C 0.1842(6) 0.8325(5) 0.3161(3) 0.0610(14) Uani 1 1 d . . . . .
H00R H 0.138337 0.768768 0.304954 0.073 Uiso 1 1 calc R U . . .
C00S C 0.3200(6) 1.0218(5) 0.3462(4) 0.0709(18) Uani 1 1 d . . . . .
H00S H 0.366170 1.086027 0.355868 0.085 Uiso 1 1 calc R U . . .
C00T C 0.8093(6) 0.4821(6) 0.4320(3) 0.0684(17) Uani 1 1 d . . . . .
H00A H 0.783111 0.442717 0.393889 0.103 Uiso 1 1 calc R U . . .
H00B H 0.883632 0.444479 0.453855 0.103 Uiso 1 1 calc R U . . .
H00C H 0.841110 0.552965 0.419994 0.103 Uiso 1 1 calc R U . . .
C00U C 0.2329(8) 1.0179(6) 0.2945(4) 0.079(2) Uani 1 1 d . . . . .
H00U H 0.219250 1.079309 0.269383 0.095 Uiso 1 1 calc R U . . .
C00V C 0.0790(7) 0.3301(5) 0.3576(3) 0.0700(17) Uani 1 1 d . . . . .
H00V H 0.034124 0.311066 0.319391 0.084 Uiso 1 1 calc R U . . .
C00W C 0.1665(7) 0.9257(6) 0.2795(3) 0.0769(19) Uani 1 1 d . . . . .
H00W H 0.107181 0.924082 0.243770 0.092 Uiso 1 1 calc R U . . .
C00X C 0.2133(9) 0.3866(5) 0.4688(4) 0.084(2) Uani 1 1 d . . . . .
H00X H 0.260478 0.404279 0.506639 0.101 Uiso 1 1 calc R U . . .
C00Y C 0.0969(8) 0.2546(5) 0.4048(4) 0.092(2) Uani 1 1 d . . . . .
H00Y H 0.064983 0.184332 0.398686 0.110 Uiso 1 1 calc R U . . .
C00Z C 0.1614(10) 0.2824(5) 0.4607(4) 0.107(3) Uani 1 1 d . . . . .
H00Z H 0.170855 0.231837 0.493655 0.128 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
Br01 C00O 1.884(5) . ?
O002 C00G 1.202(6) . ?
O003 C00G 1.324(6) . ?
O003 C00T 1.447(6) . ?
N004 N006 1.392(6) . ?
N004 C00D 1.279(6) . ?
O005 C00B 1.211(6) . ?
N006 C00M 1.418(6) . ?
N006 C00P 1.375(6) . ?
C007 C009 1.327(6) . ?
C007 C00B 1.483(7) . ?
C007 C00F 1.469(6) . ?
O008 C00P 1.202(5) . ?
C009 H009 0.9300 . ?
C009 C00E 1.505(7) . ?
C00A C00B 1.489(7) . ?
C00A C00I 1.384(7) . ?
C00A C00L 1.384(6) . ?
C00C C00E 1.502(6) . ?
C00C C00F 1.335(6) . ?
C00C C00G 1.469(6) . ?
C00D C00E 1.512(6) . ?
C00D C00N 1.473(7) . ?
C00E C00P 1.547(7) . ?
C00F H00F 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00N 1.387(7) . ?
C00H C00V 1.382(8) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.376(7) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.385(7) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.393(8) . ?
C00K C00S 1.384(8) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.383(7) . ?
C00M C00R 1.386(7) . ?
C00N C00X 1.361(8) . ?
C00O C00Q 1.374(8) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00W 1.391(9) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.354(10) . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00W 1.341(10) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.363(9) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.391(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.354(10) . ?
C00Z H00Z 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
C00G O003 C00T 117.1(4) . . ?
C00D N004 N006 108.6(4) . . ?
N004 N006 C00M 118.5(4) . . ?
C00P N006 N004 113.3(4) . . ?
C00P N006 C00M 128.1(4) . . ?
C009 C007 C00B 130.0(4) . . ?
C009 C007 C00F 108.9(4) . . ?
C00F C007 C00B 120.2(4) . . ?
C007 C009 H009 124.9 . . ?
C007 C009 C00E 110.2(4) . . ?
C00E C009 H009 124.9 . . ?
C00I C00A C00B 123.3(4) . . ?
C00I C00A C00L 119.2(5) . . ?
C00L C00A C00B 117.5(5) . . ?
O005 C00B C007 118.8(5) . . ?
O005 C00B C00A 120.4(5) . . ?
C007 C00B C00A 120.8(4) . . ?
C00F C00C C00E 109.8(4) . . ?
C00F C00C C00G 128.7(4) . . ?
C00G C00C C00E 121.1(4) . . ?
N004 C00D C00E 113.2(4) . . ?
N004 C00D C00N 121.2(4) . . ?
C00N C00D C00E 125.6(4) . . ?
C009 C00E C00D 115.2(4) . . ?
C009 C00E C00P 111.0(4) . . ?
C00C C00E C009 101.9(4) . . ?
C00C C00E C00D 118.9(4) . . ?
C00C C00E C00P 110.1(4) . . ?
C00D C00E C00P 100.0(4) . . ?
C007 C00F H00F 125.5 . . ?
C00C C00F C007 109.1(4) . . ?
C00C C00F H00F 125.5 . . ?
O002 C00G O003 124.7(5) . . ?
O002 C00G C00C 123.1(4) . . ?
O003 C00G C00C 112.2(4) . . ?
C00N C00H H00H 120.0 . . ?
C00V C00H H00H 120.0 . . ?
C00V C00H C00N 120.0(5) . . ?
C00A C00I H00I 119.5 . . ?
C00J C00I C00A 121.0(5) . . ?
C00J C00I H00I 119.5 . . ?
C00I C00J H00J 120.7 . . ?
C00I C00J C00O 118.6(5) . . ?
C00O C00J H00J 120.7 . . ?
C00M C00K H00K 120.7 . . ?
C00S C00K H00K 120.7 . . ?
C00S C00K C00M 118.6(5) . . ?
C00A C00L H00L 119.7 . . ?
C00Q C00L C00A 120.7(5) . . ?
C00Q C00L H00L 119.7 . . ?
C00K C00M N006 120.8(5) . . ?
C00R C00M N006 119.2(5) . . ?
C00R C00M C00K 120.0(5) . . ?
C00H C00N C00D 119.8(5) . . ?
C00X C00N C00D 121.8(5) . . ?
C00X C00N C00H 118.4(5) . . ?
C00J C00O Br01 119.5(4) . . ?
C00Q C00O Br01 118.9(4) . . ?
C00Q C00O C00J 121.6(5) . . ?
N006 C00P C00E 104.8(4) . . ?
O008 C00P N006 128.4(5) . . ?
O008 C00P C00E 126.7(4) . . ?
C00L C00Q H00Q 120.6 . . ?
C00O C00Q C00L 118.9(5) . . ?
C00O C00Q H00Q 120.6 . . ?
C00M C00R H00R 120.7 . . ?
C00M C00R C00W 118.6(6) . . ?
C00W C00R H00R 120.7 . . ?
C00K C00S H00S 119.3 . . ?
C00U C00S C00K 121.3(6) . . ?
C00U C00S H00S 119.3 . . ?
O003 C00T H00A 109.5 . . ?
O003 C00T H00B 109.5 . . ?
O003 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00S C00U H00U 119.9 . . ?
C00W C00U C00S 120.1(6) . . ?
C00W C00U H00U 119.9 . . ?
C00H C00V H00V 119.6 . . ?
C00Y C00V C00H 120.7(6) . . ?
C00Y C00V H00V 119.6 . . ?
C00R C00W H00W 119.3 . . ?
C00U C00W C00R 121.4(6) . . ?
C00U C00W H00W 119.3 . . ?
C00N C00X H00X 119.4 . . ?
C00N C00X C00Z 121.3(6) . . ?
C00Z C00X H00X 119.4 . . ?
C00V C00Y H00Y 120.1 . . ?
C00Z C00Y C00V 119.8(6) . . ?
C00Z C00Y H00Y 120.1 . . ?
C00X C00Z H00Z 120.1 . . ?
C00Y C00Z C00X 119.9(7) . . ?
C00Y C00Z H00Z 120.1 . . ?

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 C00O C00Q C00L -179.3(4) . . . . ?
N004 N006 C00M C00K -175.4(4) . . . . ?
N004 N006 C00M C00R 5.8(7) . . . . ?
N004 N006 C00P O008 177.1(5) . . . . ?
N004 N006 C00P C00E -2.8(5) . . . . ?
N004 C00D C00E C009 115.9(5) . . . . ?
N004 C00D C00E C00C -122.8(5) . . . . ?
N004 C00D C00E C00P -3.1(5) . . . . ?
N004 C00D C00N C00H 4.9(8) . . . . ?
N004 C00D C00N C00X -174.8(6) . . . . ?
N006 N004 C00D C00E 1.6(6) . . . . ?
N006 N004 C00D C00N -179.4(4) . . . . ?
N006 C00M C00R C00W 177.8(5) . . . . ?
C007 C009 C00E C00C 2.6(5) . . . . ?
C007 C009 C00E C00D 132.7(4) . . . . ?
C007 C009 C00E C00P -114.6(5) . . . . ?
C009 C007 C00B O005 146.8(6) . . . . ?
C009 C007 C00B C00A -31.9(8) . . . . ?
C009 C007 C00F C00C -0.4(6) . . . . ?
C009 C00E C00P N006 -118.7(4) . . . . ?
C009 C00E C00P O008 61.4(7) . . . . ?
C00A C00I C00J C00O -0.7(8) . . . . ?
C00A C00L C00Q C00O -0.6(8) . . . . ?
C00B C007 C009 C00E -170.5(5) . . . . ?
C00B C007 C00F C00C 169.8(4) . . . . ?
C00B C00A C00I C00J -177.3(5) . . . . ?
C00B C00A C00L C00Q 178.0(4) . . . . ?
C00C C00E C00P N006 129.2(4) . . . . ?
C00C C00E C00P O008 -50.7(7) . . . . ?
C00D N004 N006 C00M -179.5(4) . . . . ?
C00D N004 N006 C00P 0.9(6) . . . . ?
C00D C00E C00P N006 3.3(5) . . . . ?
C00D C00E C00P O008 -176.6(5) . . . . ?
C00D C00N C00X C00Z 179.1(7) . . . . ?
C00E C00C C00F C007 2.1(5) . . . . ?
C00E C00C C00G O002 7.9(7) . . . . ?
C00E C00C C00G O003 -172.2(4) . . . . ?
C00E C00D C00N C00H -176.2(5) . . . . ?
C00E C00D C00N C00X 4.2(9) . . . . ?
C00F C007 C009 C00E -1.5(6) . . . . ?
C00F C007 C00B O005 -21.1(7) . . . . ?
C00F C007 C00B C00A 160.2(4) . . . . ?
C00F C00C C00E C009 -2.8(5) . . . . ?
C00F C00C C00E C00D -130.6(4) . . . . ?
C00F C00C C00E C00P 115.0(4) . . . . ?
C00F C00C C00G O002 -163.8(5) . . . . ?
C00F C00C C00G O003 16.2(7) . . . . ?
C00G C00C C00E C009 -175.9(4) . . . . ?
C00G C00C C00E C00D 56.3(6) . . . . ?
C00G C00C C00E C00P -58.1(6) . . . . ?
C00G C00C C00F C007 174.5(5) . . . . ?
C00H C00N C00X C00Z -0.6(11) . . . . ?
C00H C00V C00Y C00Z 0.5(12) . . . . ?
C00I C00A C00B O005 156.0(5) . . . . ?
C00I C00A C00B C007 -25.3(7) . . . . ?
C00I C00A C00L C00Q -0.5(7) . . . . ?
C00I C00J C00O Br01 179.9(4) . . . . ?
C00I C00J C00O C00Q -0.4(8) . . . . ?
C00J C00O C00Q C00L 1.1(8) . . . . ?
C00K C00M C00R C00W -1.0(8) . . . . ?
C00K C00S C00U C00W -0.6(10) . . . . ?
C00L C00A C00B O005 -22.5(7) . . . . ?
C00L C00A C00B C007 156.2(4) . . . . ?
C00L C00A C00I C00J 1.2(7) . . . . ?
C00M N006 C00P O008 -2.5(8) . . . . ?
C00M N006 C00P C00E 177.6(4) . . . . ?
C00M C00K C00S C00U 0.2(9) . . . . ?
C00M C00R C00W C00U 0.6(10) . . . . ?
C00N C00D C00E C009 -63.1(6) . . . . ?
C00N C00D C00E C00C 58.2(6) . . . . ?
C00N C00D C00E C00P 177.9(4) . . . . ?
C00N C00H C00V C00Y 1.3(9) . . . . ?
C00N C00X C00Z C00Y 2.3(14) . . . . ?
C00P N006 C00M C00K 4.1(8) . . . . ?
C00P N006 C00M C00R -174.7(5) . . . . ?
C00S C00K C00M N006 -178.2(5) . . . . ?
C00S C00K C00M C00R 0.6(8) . . . . ?
C00S C00U C00W C00R 0.2(11) . . . . ?
C00T O003 C00G O002 3.2(7) . . . . ?
C00T O003 C00G C00C -176.8(4) . . . . ?
C00V C00H C00N C00D 179.1(5) . . . . ?
C00V C00H C00N C00X -1.2(9) . . . . ?
C00V C00Y C00Z C00X -2.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
