# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_f2_a
_database_code_depnum_ccdc_archive 'CCDC 2349339'
loop_
_audit_author_name
_audit_author_address
'Santosh Kumar Keshri'
;Indian Institute of Science Education and Research, Bhopal
India
;
_audit_update_record             
;
2024-04-18 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Br N2 O2'
_chemical_formula_sum            'C21 H19 Br N2 O2'
_chemical_formula_weight         411.29
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.287(7)
_cell_length_b                   8.8974(18)
_cell_length_c                   14.848(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.050(12)
_cell_angle_gamma                90
_cell_volume                     3634.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.280
_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            ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      140.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_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                2580
_reflns_number_total             4360
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.110
_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)+(0.0587P)²+40.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5
 with sigma of 0.02
 O1-C5 \\sim O1-C5A
 with sigma of 0.02
 C3-C5 \\sim C3-C5A
 with sigma of 0.02
 C5-C3A \\sim C5A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C5A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H2B)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(H2A)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(H1BB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(2)
 Sof(H1AA)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C5A(H5AA,H5AB)
5.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K), C00L(H00L), C2(H2A), C2(H2B), C3(H3), C3A(H3A)
5.c Tetrahedral OH refined with riding coordinates:
 O1(H1AA), O1(H1BB)
5.d Idealised Me refined as rotating group:
 C00M(H00A,H00B,H00E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.40870(3) 0.66804(14) 0.09904(6) 0.0755(4) Uani 1 1 d . . . . .
N002 N 0.65481(19) 0.6993(8) 0.2337(5) 0.0472(16) Uani 1 1 d . . . . .
N003 N 0.69606(19) 0.5639(7) 0.4017(4) 0.0439(14) Uani 1 1 d . . . . .
O004 O 0.6372(2) 0.7860(9) 0.0829(4) 0.087(2) Uani 1 1 d . . . . .
C005 C 0.7782(2) 0.6275(7) 0.4065(5) 0.0408(16) Uani 1 1 d . . . . .
C006 C 0.5710(2) 0.7244(9) 0.1347(5) 0.0446(17) Uani 1 1 d . . . . .
C007 C 0.5513(2) 0.5787(8) 0.1300(5) 0.0409(15) Uani 1 1 d . . . . .
C008 C 0.8064(2) 0.6970(8) 0.3581(6) 0.0508(18) Uani 1 1 d . . . . .
H008 H 0.840777 0.696775 0.386350 0.061 Uiso 1 1 calc R U . . .
C009 C 0.7266(2) 0.6301(7) 0.3610(5) 0.0386(15) Uani 1 1 d . . . . .
C00A C 0.6244(2) 0.7376(9) 0.1473(5) 0.0498(18) Uani 1 1 d . . . . .
C00B C 0.7058(2) 0.7021(8) 0.2711(5) 0.0424(16) Uani 1 1 d . . . . .
C00C C 0.5021(2) 0.5645(10) 0.1185(5) 0.0505(18) Uani 1 1 d . . . . .
H00C H 0.487669 0.467916 0.113565 0.061 Uiso 1 1 calc R U . . .
C00D C 0.7966(2) 0.5568(9) 0.4955(5) 0.0522(18) Uani 1 1 d . . . . .
H00D H 0.830742 0.553061 0.527967 0.063 Uiso 1 1 calc R U . . .
C00E C 0.4754(2) 0.6898(11) 0.1144(5) 0.054(2) Uani 1 1 d . . . . .
C00F C 0.7155(3) 0.5007(10) 0.4850(6) 0.056(2) Uani 1 1 d . . . . .
H00F H 0.694474 0.456166 0.513913 0.067 Uiso 1 1 calc R U . . .
C00G C 0.7852(3) 0.7640(9) 0.2722(6) 0.0532(19) Uani 1 1 d . . . . .
H00G H 0.805243 0.810438 0.241606 0.064 Uiso 1 1 calc R U . . .
C00H C 0.5429(3) 0.8509(9) 0.1284(6) 0.059(2) Uani 1 1 d . . . . .
C00J C 0.7347(2) 0.7672(9) 0.2268(6) 0.0511(18) Uani 1 1 d . . . . .
H00J H 0.720693 0.813871 0.165964 0.061 Uiso 1 1 calc R U . . .
C00K C 0.7666(3) 0.4941(10) 0.5356(6) 0.060(2) Uani 1 1 d . . . . .
H00K H 0.779057 0.446447 0.596430 0.072 Uiso 1 1 calc R U . . .
C00L C 0.4942(3) 0.8323(11) 0.1191(5) 0.062(2) Uani 1 1 d . . . . .
H00L H 0.474127 0.917524 0.115956 0.074 Uiso 1 1 calc R U . . .
C00M C 0.5814(3) 0.4406(10) 0.1338(7) 0.070(2) Uani 1 1 d . . . . .
H00A H 0.598514 0.412803 0.200807 0.104 Uiso 1 1 calc R U . . .
H00B H 0.605155 0.461025 0.102192 0.104 Uiso 1 1 calc R U . . .
H00E H 0.560193 0.357711 0.100829 0.104 Uiso 1 1 calc R U . . .
C1 C 0.5633(4) 1.0069(11) 0.1341(9) 0.095(4) Uani 1 1 d . . . . .
H1A H 0.535994 1.078721 0.109407 0.115 Uiso 1 1 calc R U . . .
H1B H 0.583006 1.012978 0.091739 0.115 Uiso 1 1 calc R U . . .
O1 O 0.5588(3) 1.1991(9) 0.4048(5) 0.107(3) Uani 1 1 d D . . . .
H1AA H 0.585762 1.211864 0.448496 0.160 Uiso 0.31(3) 1 calc R U P A 1
H1BB H 0.571747 1.197961 0.464825 0.160 Uiso 0.69(3) 1 calc R U P A 2
C2 C 0.5948(8) 1.055(2) 0.2352(15) 0.169(7) Uani 1 1 d D U . . .
H2A H 0.621559 0.987649 0.251101 0.203 Uiso 0.45(3) 1 calc R U P B 1
H2B H 0.626014 1.018375 0.272621 0.203 Uiso 0.55(3) 1 calc R U P B 2
C3 C 0.6051(7) 1.147(3) 0.3177(15) 0.084(11) Uani 0.45(3) 1 d D . P A 1
H3 H 0.635498 1.148871 0.368694 0.100 Uiso 0.45(3) 1 calc R U P B 1
C5 C 0.5628(11) 1.239(3) 0.3145(16) 0.055(9) Uani 0.31(3) 1 d D U P A 1
H5A H 0.569140 1.347508 0.310770 0.065 Uiso 0.31(3) 1 calc R U P A 1
H5B H 0.533349 1.210148 0.260249 0.065 Uiso 0.31(3) 1 calc R U P A 1
C3A C 0.5668(10) 1.166(3) 0.260(2) 0.123(11) Uani 0.55(3) 1 d D U P A 2
H3A H 0.535665 1.201119 0.221362 0.147 Uiso 0.55(3) 1 calc R U P B 2
C5A C 0.5957(10) 1.221(3) 0.362(2) 0.137(10) Uani 0.69(3) 1 d D U P A 2
H5AA H 0.624903 1.158900 0.393254 0.164 Uiso 0.69(3) 1 calc R U P A 2
H5AB H 0.605265 1.328151 0.363103 0.164 Uiso 0.69(3) 1 calc R U P A 2
H002 H 0.6444(19) 0.686(6) 0.269(4) 0.011(14) 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 C00E 1.897(6) . ?
N002 C00A 1.332(9) . ?
N002 C00B 1.403(8) . ?
N002 H002 0.70(5) . ?
N003 C009 1.373(8) . ?
N003 C00F 1.299(9) . ?
O004 C00A 1.219(8) . ?
C005 C008 1.410(10) . ?
C005 C009 1.427(8) . ?
C005 C00D 1.394(10) . ?
C006 C007 1.410(10) . ?
C006 C00A 1.514(9) . ?
C006 C00H 1.378(10) . ?
C007 C00C 1.396(9) . ?
C007 C00M 1.503(10) . ?
C008 H008 0.9500 . ?
C008 C00G 1.351(11) . ?
C009 C00B 1.416(9) . ?
C00B C00J 1.367(9) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.353(11) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.341(11) . ?
C00E C00L 1.374(12) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.426(10) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.400(10) . ?
C00H C00L 1.397(11) . ?
C00H C1 1.502(13) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00E 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.53(2) . ?
O1 H1AA 0.8400 . ?
O1 H1BB 0.8400 . ?
O1 C5 1.430(19) . ?
O1 C5A 1.442(19) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C2 C3 1.42(2) . ?
C2 C3A 1.42(2) . ?
C3 H3 0.9500 . ?
C3 C5 1.47(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3A H3A 0.9500 . ?
C3A C5A 1.54(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?

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
C00A N002 C00B 130.3(6) . . ?
C00A N002 H002 116(5) . . ?
C00B N002 H002 113(5) . . ?
C00F N003 C009 117.7(6) . . ?
C008 C005 C009 117.4(6) . . ?
C00D C005 C008 125.2(6) . . ?
C00D C005 C009 117.4(6) . . ?
C007 C006 C00A 117.7(6) . . ?
C00H C006 C007 121.6(6) . . ?
C00H C006 C00A 120.7(7) . . ?
C006 C007 C00M 121.7(6) . . ?
C00C C007 C006 118.4(6) . . ?
C00C C007 C00M 119.8(7) . . ?
C005 C008 H008 119.4 . . ?
C00G C008 C005 121.1(6) . . ?
C00G C008 H008 119.4 . . ?
N003 C009 C005 121.9(6) . . ?
N003 C009 C00B 118.2(5) . . ?
C00B C009 C005 119.9(6) . . ?
N002 C00A C006 114.9(6) . . ?
O004 C00A N002 124.1(6) . . ?
O004 C00A C006 121.0(6) . . ?
N002 C00B C009 115.0(6) . . ?
C00J C00B N002 124.6(7) . . ?
C00J C00B C009 120.5(6) . . ?
C007 C00C H00C 120.4 . . ?
C00E C00C C007 119.2(8) . . ?
C00E C00C H00C 120.4 . . ?
C005 C00D H00D 119.7 . . ?
C00K C00D C005 120.6(7) . . ?
C00K C00D H00D 119.7 . . ?
C00C C00E Br01 118.6(7) . . ?
C00C C00E C00L 122.8(7) . . ?
C00L C00E Br01 118.6(6) . . ?
N003 C00F H00F 118.0 . . ?
N003 C00F C00K 123.9(7) . . ?
C00K C00F H00F 118.0 . . ?
C008 C00G H00G 119.0 . . ?
C008 C00G C00J 122.0(7) . . ?
C00J C00G H00G 119.0 . . ?
C006 C00H C00L 118.4(8) . . ?
C006 C00H C1 122.4(7) . . ?
C00L C00H C1 119.2(8) . . ?
C00B C00J C00G 119.2(7) . . ?
C00B C00J H00J 120.4 . . ?
C00G C00J H00J 120.4 . . ?
C00D C00K C00F 118.5(7) . . ?
C00D C00K H00K 120.7 . . ?
C00F C00K H00K 120.7 . . ?
C00E C00L C00H 119.5(7) . . ?
C00E C00L H00L 120.3 . . ?
C00H C00L H00L 120.3 . . ?
C007 C00M H00A 109.5 . . ?
C007 C00M H00B 109.5 . . ?
C007 C00M H00E 109.5 . . ?
H00A C00M H00B 109.5 . . ?
H00A C00M H00E 109.5 . . ?
H00B C00M H00E 109.5 . . ?
C00H C1 H1A 108.7 . . ?
C00H C1 H1B 108.7 . . ?
C00H C1 C2 114.1(11) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C5 O1 H1AA 109.5 . . ?
C5A O1 H1BB 109.5 . . ?
C1 C2 H2A 103.6 . . ?
C1 C2 H2B 127.9 . . ?
C3 C2 C1 152.7(19) . . ?
C3 C2 H2A 103.6 . . ?
C3A C2 C1 104.3(19) . . ?
C3A C2 H2B 127.9 . . ?
C2 C3 H3 124.3 . . ?
C2 C3 C5 111.4(17) . . ?
C5 C3 H3 124.3 . . ?
O1 C5 C3 99.8(18) . . ?
O1 C5 H5A 111.8 . . ?
O1 C5 H5B 111.8 . . ?
C3 C5 H5A 111.8 . . ?
C3 C5 H5B 111.8 . . ?
H5A C5 H5B 109.5 . . ?
C2 C3A H3A 126.0 . . ?
C2 C3A C5A 108(2) . . ?
C5A C3A H3A 126.0 . . ?
O1 C5A C3A 98.3(19) . . ?
O1 C5A H5AA 112.1 . . ?
O1 C5A H5AB 112.1 . . ?
C3A C5A H5AA 112.1 . . ?
C3A C5A H5AB 112.1 . . ?
H5AA C5A H5AB 109.7 . . ?

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 C00E C00L C00H -178.7(6) . . . . ?
N002 C00B C00J C00G 179.3(7) . . . . ?
N003 C009 C00B N002 0.9(9) . . . . ?
N003 C009 C00B C00J -178.7(7) . . . . ?
N003 C00F C00K C00D 0.1(13) . . . . ?
C005 C008 C00G C00J -0.4(12) . . . . ?
C005 C009 C00B N002 -179.3(6) . . . . ?
C005 C009 C00B C00J 1.0(10) . . . . ?
C005 C00D C00K C00F 0.4(12) . . . . ?
C006 C007 C00C C00E -1.5(10) . . . . ?
C006 C00H C00L C00E -1.4(12) . . . . ?
C006 C00H C1 C2 -74.8(14) . . . . ?
C007 C006 C00A N002 -71.4(9) . . . . ?
C007 C006 C00A O004 111.4(9) . . . . ?
C007 C006 C00H C00L 1.3(11) . . . . ?
C007 C006 C00H C1 179.5(9) . . . . ?
C007 C00C C00E Br01 -179.9(5) . . . . ?
C007 C00C C00E C00L 1.4(10) . . . . ?
C008 C005 C009 N003 179.1(6) . . . . ?
C008 C005 C009 C00B -0.6(10) . . . . ?
C008 C005 C00D C00K 179.9(8) . . . . ?
C008 C00G C00J C00B 0.8(12) . . . . ?
C009 N003 C00F C00K -1.0(12) . . . . ?
C009 C005 C008 C00G 0.3(11) . . . . ?
C009 C005 C00D C00K 0.1(11) . . . . ?
C009 C00B C00J C00G -1.1(11) . . . . ?
C00A N002 C00B C009 -170.1(8) . . . . ?
C00A N002 C00B C00J 9.5(13) . . . . ?
C00A C006 C007 C00C 179.9(6) . . . . ?
C00A C006 C007 C00M -2.1(10) . . . . ?
C00A C006 C00H C00L -178.5(7) . . . . ?
C00A C006 C00H C1 -0.4(12) . . . . ?
C00B N002 C00A O004 -0.7(15) . . . . ?
C00B N002 C00A C006 -177.8(7) . . . . ?
C00C C00E C00L C00H 0.0(11) . . . . ?
C00D C005 C008 C00G -179.4(7) . . . . ?
C00D C005 C009 N003 -1.1(10) . . . . ?
C00D C005 C009 C00B 179.1(6) . . . . ?
C00F N003 C009 C005 1.5(10) . . . . ?
C00F N003 C009 C00B -178.7(7) . . . . ?
C00H C006 C007 C00C 0.1(10) . . . . ?
C00H C006 C007 C00M 178.1(7) . . . . ?
C00H C006 C00A N002 108.4(9) . . . . ?
C00H C006 C00A O004 -68.7(11) . . . . ?
C00H C1 C2 C3 -116(4) . . . . ?
C00H C1 C2 C3A -110.3(16) . . . . ?
C00L C00H C1 C2 103.3(12) . . . . ?
C00M C007 C00C C00E -179.5(7) . . . . ?
C1 C00H C00L C00E -179.6(8) . . . . ?
C1 C2 C3 C5 12(5) . . . . ?
C1 C2 C3A C5A 179.7(16) . . . . ?
C2 C3 C5 O1 126.4(19) . . . . ?
C2 C3A C5A O1 -127(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
