# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a
_database_code_depnum_ccdc_archive 'CCDC 2128916'
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cl2 F N2 O2'
_chemical_formula_weight         467.30

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   11.1466(16)
_cell_length_b                   23.276(3)
_cell_length_c                   8.8545(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.176(2)
_cell_angle_gamma                90
_cell_volume                     2206.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3596
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.73

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11525
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4093
_reflns_number_gt                2828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4093
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8099(2) 1.04659(10) 0.0502(3) 0.0508(6) Uani 1 1 d . . . . .
C2 C 0.8662(2) 1.03761(11) 0.2079(3) 0.0584(7) Uani 1 1 d . . . . .
H2 H 0.8640 1.0661 0.2807 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9256(2) 0.98649(10) 0.2571(3) 0.0535(6) Uani 1 1 d . . . . .
H3 H 0.9628 0.9804 0.3637 0.064 Uiso 1 1 calc R U . . .
C4 C 0.93107(19) 0.94376(9) 0.1502(2) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.8718(2) 0.95378(10) -0.0077(2) 0.0507(6) Uani 1 1 d . . . . .
H5 H 0.8731 0.9255 -0.0814 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8112(2) 1.00473(10) -0.0572(3) 0.0554(6) Uani 1 1 d . . . . .
H6 H 0.7714 1.0106 -0.1632 0.067 Uiso 1 1 calc R U . . .
C7 C 1.0987(2) 0.88768(9) 0.3226(2) 0.0440(5) Uani 1 1 d . . . . .
C8 C 1.0789(2) 0.78431(9) 0.3009(2) 0.0449(5) Uani 1 1 d . . . . .
C9 C 0.9857(2) 0.78477(10) 0.1703(2) 0.0453(5) Uani 1 1 d . . . . .
C10 C 0.9521(2) 0.84152(10) 0.0904(3) 0.0543(6) Uani 1 1 d . . . . .
H10A H 0.9909 0.8447 0.0054 0.065 Uiso 1 1 calc R U . . .
H10B H 0.8624 0.8433 0.0450 0.065 Uiso 1 1 calc R U . . .
C11 C 1.2642(2) 0.82726(9) 0.4840(2) 0.0440(5) Uani 1 1 d . . . . .
C12 C 1.3725(2) 0.83522(12) 0.4415(3) 0.0675(7) Uani 1 1 d . . . . .
H12 H 1.3688 0.8452 0.3386 0.081 Uiso 1 1 calc R U . . .
C13 C 1.4864(2) 0.82853(13) 0.5511(3) 0.0748(8) Uani 1 1 d . . . . .
H13 H 1.5599 0.8337 0.5225 0.090 Uiso 1 1 calc R U . . .
C14 C 1.4908(2) 0.81427(10) 0.7021(3) 0.0589(7) Uani 1 1 d . . . . .
C15 C 1.3832(3) 0.80680(12) 0.7460(3) 0.0656(7) Uani 1 1 d . . . . .
H15 H 1.3869 0.7971 0.8491 0.079 Uiso 1 1 calc R U . . .
C16 C 1.2694(2) 0.81379(11) 0.6355(3) 0.0574(6) Uani 1 1 d . . . . .
H16 H 1.1958 0.8093 0.6645 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9190(2) 0.73482(10) 0.1008(3) 0.0505(6) Uani 1 1 d . . . . .
C18 C 0.8614(2) 0.69472(10) 0.0338(3) 0.0505(6) Uani 1 1 d . . . . .
C19 C 0.7865(2) 0.64822(9) -0.0475(3) 0.0451(5) Uani 1 1 d . . . . .
C20 C 0.7838(2) 0.59469(10) 0.0220(3) 0.0570(6) Uani 1 1 d . . . . .
H20 H 0.8358 0.5882 0.1226 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7066(2) 0.55112(10) -0.0538(3) 0.0612(7) Uani 1 1 d . . . . .
H21 H 0.7060 0.5159 -0.0044 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6300(2) 0.56032(10) -0.2037(3) 0.0610(7) Uani 1 1 d . . . . .
C23 C 0.6333(2) 0.61251(10) -0.2763(3) 0.0617(7) Uani 1 1 d . . . . .
H23 H 0.5826 0.6184 -0.3779 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7098(2) 0.65557(10) -0.2008(3) 0.0542(6) Uani 1 1 d . . . . .
H24 H 0.7110 0.6903 -0.2520 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5393(3) 0.46667(13) -0.2308(5) 0.1138(13) Uani 1 1 d . . . . .
H25A H 0.6204 0.4491 -0.1989 0.171 Uiso 1 1 calc R U . . .
H25B H 0.4839 0.4431 -0.3088 0.171 Uiso 1 1 calc R U . . .
H25C H 0.5072 0.4705 -0.1413 0.171 Uiso 1 1 calc R U . . .
Cl1 Cl 0.73811(7) 1.11231(3) -0.01323(9) 0.0783(3) Uani 1 1 d . . . . .
Cl2 Cl 1.63405(8) 0.80639(4) 0.84173(10) 0.1041(4) Uani 1 1 d . . . . .
N1 N 0.99210(16) 0.89003(7) 0.19844(19) 0.0432(4) Uani 1 1 d . . . . .
N2 N 1.14482(16) 0.83288(8) 0.3669(2) 0.0467(5) Uani 1 1 d . . . . .
O1 O 1.15157(15) 0.92934(7) 0.39368(18) 0.0588(5) Uani 1 1 d . . . . .
O2 O 0.5487(2) 0.52090(9) -0.2939(3) 0.0994(7) Uani 1 1 d . . . . .
F1 F 1.11913(13) 0.73650(6) 0.38148(14) 0.0596(4) 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
C1 C6 1.364(3) . ?
C1 C2 1.378(3) . ?
C1 Cl1 1.745(2) . ?
C2 C3 1.372(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C4 N1 1.431(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.215(2) . ?
C7 N1 1.377(3) . ?
C7 N2 1.390(3) . ?
C8 C9 1.322(3) . ?
C8 F1 1.331(2) . ?
C8 N2 1.386(3) . ?
C9 C17 1.424(3) . ?
C9 C10 1.496(3) . ?
C10 N1 1.466(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.364(3) . ?
C11 C12 1.373(3) . ?
C11 N2 1.447(3) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 Cl2 1.736(2) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.193(3) . ?
C18 C19 1.433(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 O2 1.377(3) . ?
C22 C23 1.380(3) . ?
C23 C24 1.364(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O2 1.396(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C6 C1 C2 120.5(2) . . ?
C6 C1 Cl1 119.65(17) . . ?
C2 C1 Cl1 119.85(19) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 N1 122.04(18) . . ?
C5 C4 N1 120.04(19) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C7 N1 124.6(2) . . ?
O1 C7 N2 119.85(18) . . ?
N1 C7 N2 115.52(18) . . ?
C9 C8 F1 122.8(2) . . ?
C9 C8 N2 123.9(2) . . ?
F1 C8 N2 113.32(17) . . ?
C8 C9 C17 124.1(2) . . ?
C8 C9 C10 116.9(2) . . ?
C17 C9 C10 119.02(19) . . ?
N1 C10 C9 112.41(18) . . ?
N1 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 120.1(2) . . ?
C16 C11 N2 120.2(2) . . ?
C12 C11 N2 119.69(19) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 Cl2 119.9(2) . . ?
C15 C14 Cl2 119.2(2) . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C9 175.9(3) . . ?
C17 C18 C19 177.1(2) . . ?
C20 C19 C24 117.1(2) . . ?
C20 C19 C18 122.3(2) . . ?
C24 C19 C18 120.6(2) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
O2 C22 C23 114.5(2) . . ?
O2 C22 C21 125.8(2) . . ?
C23 C22 C21 119.7(2) . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 N1 C4 120.39(17) . . ?
C7 N1 C10 121.87(18) . . ?
C4 N1 C10 116.45(16) . . ?
C8 N2 C7 121.21(17) . . ?
C8 N2 C11 120.15(18) . . ?
C7 N2 C11 118.63(17) . . ?
C22 O2 C25 118.7(3) . . ?

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
C6 C1 C2 C3 0.9(4) . . . . ?
Cl1 C1 C2 C3 -178.21(19) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C2 C3 C4 N1 -179.8(2) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
N1 C4 C5 C6 179.2(2) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
Cl1 C1 C6 C5 177.60(18) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
F1 C8 C9 C17 -0.5(3) . . . . ?
N2 C8 C9 C17 179.0(2) . . . . ?
F1 C8 C9 C10 -178.82(19) . . . . ?
N2 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 N1 -23.0(3) . . . . ?
C17 C9 C10 N1 158.6(2) . . . . ?
C16 C11 C12 C13 1.3(4) . . . . ?
N2 C11 C12 C13 -178.3(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C13 C14 Cl2 -179.4(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
Cl2 C14 C15 C16 179.17(19) . . . . ?
C12 C11 C16 C15 -1.5(4) . . . . ?
N2 C11 C16 C15 178.1(2) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C18 C19 C20 C21 176.4(2) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 O2 179.6(2) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
O2 C22 C23 C24 -179.8(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C20 C19 C24 C23 1.9(3) . . . . ?
C18 C19 C24 C23 -176.6(2) . . . . ?
O1 C7 N1 C4 -3.8(3) . . . . ?
N2 C7 N1 C4 175.36(18) . . . . ?
O1 C7 N1 C10 162.7(2) . . . . ?
N2 C7 N1 C10 -18.1(3) . . . . ?
C3 C4 N1 C7 -35.8(3) . . . . ?
C5 C4 N1 C7 146.1(2) . . . . ?
C3 C4 N1 C10 157.0(2) . . . . ?
C5 C4 N1 C10 -21.2(3) . . . . ?
C9 C10 N1 C7 32.8(3) . . . . ?
C9 C10 N1 C4 -160.17(19) . . . . ?
C9 C8 N2 C7 16.1(3) . . . . ?
F1 C8 N2 C7 -164.40(18) . . . . ?
C9 C8 N2 C11 -163.7(2) . . . . ?
F1 C8 N2 C11 15.8(3) . . . . ?
O1 C7 N2 C8 172.3(2) . . . . ?
N1 C7 N2 C8 -6.9(3) . . . . ?
O1 C7 N2 C11 -7.9(3) . . . . ?
N1 C7 N2 C11 172.86(18) . . . . ?
C16 C11 N2 C8 -78.2(3) . . . . ?
C12 C11 N2 C8 101.5(3) . . . . ?
C16 C11 N2 C7 102.0(3) . . . . ?
C12 C11 N2 C7 -78.3(3) . . . . ?
C23 C22 O2 C25 179.7(3) . . . . ?
C21 C22 O2 C25 1.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C16 H16 F1 0.93 2.54 3.309(3) 139.7 4_576
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C16 H16 F1 0.93 2.54 3.309(3) 139.7 4_576
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745
C10 H10B Cl2 0.97 2.81 3.707(2) 153.8 1_454
C12 H12 Cl1 0.93 2.96 3.846(3) 158.7 3_775
C16 H16 F1 0.93 2.54 3.309(3) 139.7 4_576
C21 H21 O1 0.93 2.58 3.361(3) 141.5 2_745

_refine_diff_density_max         0.196
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039

_shelxl_version_number           2014-3



