# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_f32_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2513043'
loop_
_audit_author_name
_audit_author_address
'Amparo Sanz Marco' 'Universitat de Valencia'
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_audit_creation_date             2025-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Br N3 O2'
_chemical_formula_sum            'C24 H20 Br N3 O2'
_chemical_formula_weight         462.34
_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           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                   13.1900(6)
_cell_length_b                   17.5158(7)
_cell_length_c                   9.1469(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1320(10)
_cell_angle_gamma                90
_cell_volume                     2112.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      32.377
_cell_measurement_theta_min      2.3255
_shelx_estimated_absorpt_T_max   0.055
_shelx_estimated_absorpt_T_min   0.011
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            72334
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.377
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'SAINT V8.40B (Bruker AXS LLC, 2019)'
_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                4480
_reflns_number_total             6971
_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         1.669
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.089
_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)+(0.0001P)²+8.4282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00C), C00E(H00E), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00D,H00I), C00Q(H00K,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00J(H00J), C00L(H00L), C00O(H00O), C00R(H00R),
 C00S(H00S), C00U(H00U)
2.d X=CH2 refined with riding coordinates:
 N003(H00A,H00B)
2.e Idealised Me refined as rotating group:
 C00T(H00N,H00P,H00Q)
;
_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 0.30922(4) 0.31264(4) 1.09895(7) 0.0661(2) Uani 1 1 d . . . . .
N002 N 0.6325(2) 0.47493(17) 0.5533(3) 0.0261(6) Uani 1 1 d . . . . .
N003 N 0.4880(2) 0.46365(16) 0.6924(3) 0.0262(6) Uani 1 1 d . . . . .
H00A H 0.448100 0.478913 0.619903 0.031 Uiso 1 1 calc R U . . .
H00B H 0.461985 0.451711 0.777313 0.031 Uiso 1 1 calc R U . . .
O004 O 0.7765(3) 0.5316(2) 0.3625(3) 0.0556(9) Uani 1 1 d . . . . .
N005 N 0.6302(3) 0.49881(19) 1.0409(3) 0.0343(7) Uani 1 1 d . . . . .
C006 C 0.6428(3) 0.46719(19) 0.9343(3) 0.0241(7) Uani 1 1 d . . . . .
C007 C 0.6574(3) 0.34092(19) 0.8089(4) 0.0260(7) Uani 1 1 d . . . . .
C008 C 0.5881(3) 0.45860(18) 0.6737(3) 0.0229(6) Uani 1 1 d . . . . .
C009 C 0.6597(3) 0.42766(18) 0.7946(3) 0.0222(6) Uani 1 1 d . . . . .
C00A C 0.7408(3) 0.4578(2) 0.5674(4) 0.0278(7) Uani 1 1 d . . . . .
H00C H 0.754994 0.409900 0.511851 0.033 Uiso 1 1 calc R U . . .
C00B C 0.9029(3) 0.3694(2) 0.8876(4) 0.0298(8) Uani 1 1 d . . . . .
C00C C 0.7476(3) 0.3110(2) 0.7790(4) 0.0302(8) Uani 1 1 d . . . . .
C00D C 0.5728(3) 0.29342(19) 0.8598(4) 0.0313(8) Uani 1 1 d . . . . .
C00E C 0.7665(3) 0.4438(2) 0.7313(3) 0.0254(7) Uani 1 1 d . . . . .
H00E H 0.799510 0.489271 0.778199 0.030 Uiso 1 1 calc R U . . .
C00F C 0.8966(3) 0.4187(2) 1.0050(4) 0.0341(8) Uani 1 1 d . . . . .
H00F H 0.846296 0.457461 1.004729 0.041 Uiso 1 1 calc R U . . .
C00G C 0.8288(3) 0.3702(2) 0.7563(4) 0.0302(8) Uani 1 1 d . . . . .
H00G H 0.866417 0.357807 0.665443 0.036 Uiso 1 1 calc R U . . .
C00H C 0.9765(3) 0.3124(3) 0.8923(5) 0.0406(9) Uani 1 1 d . . . . .
H00H H 0.981472 0.277648 0.812972 0.049 Uiso 1 1 calc R U . . .
C00I C 0.8010(3) 0.5223(2) 0.5018(4) 0.0358(9) Uani 1 1 d . . . . .
C00J C 0.4916(3) 0.3221(2) 0.9383(4) 0.0345(9) Uani 1 1 d . . . . .
H00J H 0.485970 0.375371 0.955384 0.041 Uiso 1 1 calc R U . . .
O00K O 0.8609(4) 0.5610(3) 0.5638(4) 0.106(2) Uani 1 1 d . . . . .
C00L C 0.9639(3) 0.4117(3) 1.1241(4) 0.0414(10) Uani 1 1 d . . . . .
H00L H 0.959324 0.446260 1.203808 0.050 Uiso 1 1 calc R U . . .
C00M C 0.5803(4) 0.2141(2) 0.8347(5) 0.0420(11) Uani 1 1 d . . . . .
C00N C 0.7666(3) 0.2263(2) 0.7832(5) 0.0411(10) Uani 1 1 d . . . . .
H00D H 0.792670 0.211314 0.881278 0.049 Uiso 1 1 calc R U . . .
H00I H 0.818107 0.212517 0.710472 0.049 Uiso 1 1 calc R U . . .
C00O C 1.0366(3) 0.3557(3) 1.1275(5) 0.0450(11) Uani 1 1 d . . . . .
H00O H 1.082293 0.351358 1.208717 0.054 Uiso 1 1 calc R U . . .
C00P C 0.4189(3) 0.2723(3) 0.9914(5) 0.0461(11) Uani 1 1 d . . . . .
C00Q C 0.6672(4) 0.1841(2) 0.7486(5) 0.0507(13) Uani 1 1 d . . . . .
H00K H 0.650857 0.189095 0.642969 0.061 Uiso 1 1 calc R U . . .
H00M H 0.676379 0.129103 0.770410 0.061 Uiso 1 1 calc R U . . .
C00R C 1.0426(3) 0.3058(3) 1.0118(5) 0.0488(11) Uani 1 1 d . . . . .
H00R H 1.092228 0.266484 1.013572 0.059 Uiso 1 1 calc R U . . .
C00S C 0.5045(4) 0.1670(2) 0.8897(6) 0.0581(15) Uani 1 1 d . . . . .
H00S H 0.508499 0.113594 0.873128 0.070 Uiso 1 1 calc R U . . .
C00T C 0.8260(4) 0.5931(3) 0.2845(5) 0.0606(15) Uani 1 1 d . . . . .
H00N H 0.806911 0.590535 0.180481 0.091 Uiso 1 1 calc R U . . .
H00P H 0.899715 0.587917 0.295745 0.091 Uiso 1 1 calc R U . . .
H00Q H 0.804716 0.642342 0.324497 0.091 Uiso 1 1 calc R U . . .
C00U C 0.4240(4) 0.1954(3) 0.9675(6) 0.0625(16) Uani 1 1 d . . . . .
H00U H 0.373308 0.162182 1.003559 0.075 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 C00P 1.901(5) . ?
N002 C008 1.290(4) . ?
N002 C00A 1.463(5) . ?
N003 H00A 0.8800 . ?
N003 H00B 0.8800 . ?
N003 C008 1.338(4) . ?
O004 C00I 1.319(4) . ?
O004 C00T 1.454(5) . ?
N005 C006 1.137(4) . ?
C006 C009 1.474(4) . ?
C007 C009 1.525(4) . ?
C007 C00C 1.334(5) . ?
C007 C00D 1.474(5) . ?
C008 C009 1.539(4) . ?
C009 C00E 1.560(5) . ?
C00A H00C 1.0000 . ?
C00A C00E 1.550(4) . ?
C00A C00I 1.512(5) . ?
C00B C00F 1.381(5) . ?
C00B C00G 1.534(5) . ?
C00B C00H 1.393(5) . ?
C00C C00G 1.508(5) . ?
C00C C00N 1.506(5) . ?
C00D C00J 1.395(6) . ?
C00D C00M 1.412(5) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.544(5) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.397(5) . ?
C00G H00G 1.0000 . ?
C00H H00H 0.9500 . ?
C00H C00R 1.389(6) . ?
C00I O00K 1.178(5) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.390(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.372(6) . ?
C00M C00Q 1.499(7) . ?
C00M C00S 1.397(7) . ?
C00N H00D 0.9900 . ?
C00N H00I 0.9900 . ?
C00N C00Q 1.533(6) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.376(7) . ?
C00P C00U 1.367(7) . ?
C00Q H00K 0.9900 . ?
C00Q H00M 0.9900 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00U 1.383(8) . ?
C00T H00N 0.9800 . ?
C00T H00P 0.9800 . ?
C00T H00Q 0.9800 . ?
C00U H00U 0.9500 . ?

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
C008 N002 C00A 109.8(3) . . ?
H00A N003 H00B 120.0 . . ?
C008 N003 H00A 120.0 . . ?
C008 N003 H00B 120.0 . . ?
C00I O004 C00T 117.6(4) . . ?
N005 C006 C009 178.9(4) . . ?
C00C C007 C009 110.7(3) . . ?
C00C C007 C00D 121.8(3) . . ?
C00D C007 C009 127.3(3) . . ?
N002 C008 N003 124.1(3) . . ?
N002 C008 C009 114.2(3) . . ?
N003 C008 C009 121.6(3) . . ?
C006 C009 C007 113.0(3) . . ?
C006 C009 C008 110.9(3) . . ?
C006 C009 C00E 112.9(3) . . ?
C007 C009 C008 113.5(3) . . ?
C007 C009 C00E 103.4(3) . . ?
C008 C009 C00E 102.4(2) . . ?
N002 C00A H00C 108.7 . . ?
N002 C00A C00E 108.2(3) . . ?
N002 C00A C00I 109.3(3) . . ?
C00E C00A H00C 108.7 . . ?
C00I C00A H00C 108.7 . . ?
C00I C00A C00E 113.3(3) . . ?
C00F C00B C00G 123.8(3) . . ?
C00F C00B C00H 118.5(4) . . ?
C00H C00B C00G 117.6(3) . . ?
C007 C00C C00G 113.4(3) . . ?
C007 C00C C00N 122.0(4) . . ?
C00N C00C C00G 124.2(3) . . ?
C00J C00D C007 123.6(3) . . ?
C00J C00D C00M 119.6(4) . . ?
C00M C00D C007 116.7(4) . . ?
C009 C00E H00E 112.0 . . ?
C00A C00E C009 101.9(3) . . ?
C00A C00E H00E 112.0 . . ?
C00G C00E C009 106.0(3) . . ?
C00G C00E C00A 112.3(3) . . ?
C00G C00E H00E 112.0 . . ?
C00B C00F H00F 119.8 . . ?
C00B C00F C00L 120.3(4) . . ?
C00L C00F H00F 119.8 . . ?
C00B C00G C00E 116.9(3) . . ?
C00B C00G H00G 109.3 . . ?
C00C C00G C00B 109.2(3) . . ?
C00C C00G C00E 102.5(3) . . ?
C00C C00G H00G 109.3 . . ?
C00E C00G H00G 109.3 . . ?
C00B C00H H00H 119.7 . . ?
C00R C00H C00B 120.6(4) . . ?
C00R C00H H00H 119.7 . . ?
O004 C00I C00A 110.9(3) . . ?
O00K C00I O004 122.8(4) . . ?
O00K C00I C00A 126.3(4) . . ?
C00D C00J H00J 120.1 . . ?
C00P C00J C00D 119.8(4) . . ?
C00P C00J H00J 120.1 . . ?
C00F C00L H00L 119.6 . . ?
C00O C00L C00F 120.8(4) . . ?
C00O C00L H00L 119.6 . . ?
C00D C00M C00Q 119.2(4) . . ?
C00S C00M C00D 118.0(5) . . ?
C00S C00M C00Q 122.8(4) . . ?
C00C C00N H00D 109.8 . . ?
C00C C00N H00I 109.8 . . ?
C00C C00N C00Q 109.2(3) . . ?
H00D C00N H00I 108.3 . . ?
C00Q C00N H00D 109.8 . . ?
C00Q C00N H00I 109.8 . . ?
C00L C00O H00O 120.4 . . ?
C00L C00O C00R 119.2(4) . . ?
C00R C00O H00O 120.4 . . ?
C00J C00P Br01 119.0(4) . . ?
C00U C00P Br01 119.3(4) . . ?
C00U C00P C00J 121.7(5) . . ?
C00M C00Q C00N 112.5(3) . . ?
C00M C00Q H00K 109.1 . . ?
C00M C00Q H00M 109.1 . . ?
C00N C00Q H00K 109.1 . . ?
C00N C00Q H00M 109.1 . . ?
H00K C00Q H00M 107.8 . . ?
C00H C00R H00R 119.7 . . ?
C00O C00R C00H 120.5(4) . . ?
C00O C00R H00R 119.7 . . ?
C00M C00S H00S 118.8 . . ?
C00U C00S C00M 122.4(4) . . ?
C00U C00S H00S 118.8 . . ?
O004 C00T H00N 109.5 . . ?
O004 C00T H00P 109.5 . . ?
O004 C00T H00Q 109.5 . . ?
H00N C00T H00P 109.5 . . ?
H00N C00T H00Q 109.5 . . ?
H00P C00T H00Q 109.5 . . ?
C00P C00U C00S 118.5(4) . . ?
C00P C00U H00U 120.7 . . ?
C00S C00U H00U 120.7 . . ?

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 C00P C00U C00S -179.7(3) . . . . ?
N002 C008 C009 C006 131.9(3) . . . . ?
N002 C008 C009 C007 -99.7(4) . . . . ?
N002 C008 C009 C00E 11.1(4) . . . . ?
N002 C00A C00E C009 18.5(3) . . . . ?
N002 C00A C00E C00G 131.5(3) . . . . ?
N002 C00A C00I O004 -59.4(4) . . . . ?
N002 C00A C00I O00K 119.3(6) . . . . ?
N003 C008 C009 C006 -51.5(4) . . . . ?
N003 C008 C009 C007 77.0(4) . . . . ?
N003 C008 C009 C00E -172.2(3) . . . . ?
C006 C009 C00E C00A -136.2(3) . . . . ?
C006 C009 C00E C00G 106.1(3) . . . . ?
C007 C009 C00E C00A 101.3(3) . . . . ?
C007 C009 C00E C00G -16.3(3) . . . . ?
C007 C00C C00G C00B 108.1(3) . . . . ?
C007 C00C C00G C00E -16.6(4) . . . . ?
C007 C00C C00N C00Q 28.1(5) . . . . ?
C007 C00D C00J C00P -175.3(3) . . . . ?
C007 C00D C00M C00Q -5.0(5) . . . . ?
C007 C00D C00M C00S 176.1(3) . . . . ?
C008 N002 C00A C00E -12.7(4) . . . . ?
C008 N002 C00A C00I -136.4(3) . . . . ?
C008 C009 C00E C00A -16.9(3) . . . . ?
C008 C009 C00E C00G -134.6(3) . . . . ?
C009 C007 C00C C00G 6.4(4) . . . . ?
C009 C007 C00C C00N -179.4(3) . . . . ?
C009 C007 C00D C00J -17.4(5) . . . . ?
C009 C007 C00D C00M 167.0(3) . . . . ?
C009 C00E C00G C00B -100.0(3) . . . . ?
C009 C00E C00G C00C 19.4(3) . . . . ?
C00A N002 C008 N003 -175.9(3) . . . . ?
C00A N002 C008 C009 0.7(4) . . . . ?
C00A C00E C00G C00B 149.5(3) . . . . ?
C00A C00E C00G C00C -91.1(3) . . . . ?
C00B C00F C00L C00O -0.6(6) . . . . ?
C00B C00H C00R C00O -0.2(7) . . . . ?
C00C C007 C009 C006 -115.8(3) . . . . ?
C00C C007 C009 C008 116.8(3) . . . . ?
C00C C007 C009 C00E 6.6(4) . . . . ?
C00C C007 C00D C00J 157.3(3) . . . . ?
C00C C007 C00D C00M -18.3(5) . . . . ?
C00C C00N C00Q C00M -47.7(5) . . . . ?
C00D C007 C009 C006 59.4(4) . . . . ?
C00D C007 C009 C008 -68.0(4) . . . . ?
C00D C007 C009 C00E -178.2(3) . . . . ?
C00D C007 C00C C00G -169.1(3) . . . . ?
C00D C007 C00C C00N 5.1(5) . . . . ?
C00D C00J C00P Br01 179.7(3) . . . . ?
C00D C00J C00P C00U -0.7(6) . . . . ?
C00D C00M C00Q C00N 38.4(5) . . . . ?
C00D C00M C00S C00U -0.3(6) . . . . ?
C00E C00A C00I O004 179.9(3) . . . . ?
C00E C00A C00I O00K -1.4(7) . . . . ?
C00F C00B C00G C00C -96.2(4) . . . . ?
C00F C00B C00G C00E 19.5(5) . . . . ?
C00F C00B C00H C00R -0.6(6) . . . . ?
C00F C00L C00O C00R -0.2(6) . . . . ?
C00G C00B C00F C00L 176.6(4) . . . . ?
C00G C00B C00H C00R -176.5(4) . . . . ?
C00G C00C C00N C00Q -158.3(4) . . . . ?
C00H C00B C00F C00L 1.0(6) . . . . ?
C00H C00B C00G C00C 79.4(4) . . . . ?
C00H C00B C00G C00E -164.8(3) . . . . ?
C00I C00A C00E C009 139.8(3) . . . . ?
C00I C00A C00E C00G -107.1(4) . . . . ?
C00J C00D C00M C00Q 179.3(3) . . . . ?
C00J C00D C00M C00S 0.3(5) . . . . ?
C00J C00P C00U C00S 0.7(7) . . . . ?
C00L C00O C00R C00H 0.6(7) . . . . ?
C00M C00D C00J C00P 0.2(5) . . . . ?
C00M C00S C00U C00P -0.2(7) . . . . ?
C00N C00C C00G C00B -66.0(4) . . . . ?
C00N C00C C00G C00E 169.4(3) . . . . ?
C00Q C00M C00S C00U -179.2(4) . . . . ?
C00S C00M C00Q C00N -142.8(4) . . . . ?
C00T O004 C00I C00A 178.3(4) . . . . ?
C00T O004 C00I O00K -0.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
