# Supplementary Information (SI) for RSC Advances.
# 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. 
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data_mo_s44_aliaajaz_1962021_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2235552'
loop_
_audit_author_name
_audit_author_address
'Dr. Maqsood Ahmed'
;Materials Chemistry Laboratory, Institute of Chemistry, The Islamia University of Bahawalpur,
Pakistan
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C17 H19 Br Cl N O'
_chemical_formula_moiety         'C17 H19 Br Cl N O'
_chemical_formula_weight         368.69
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C17(H17A,H17B), C16(H16A,H16B), C11(H11A,H11B), C13(H13A,
 H13B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_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'

_cell_length_a                   8.669(3)
_cell_length_b                   6.8018(18)
_cell_length_c                   13.799(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.534(8)
_cell_angle_gamma                90
_cell_volume                     794.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1180
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.7
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.875
_exptl_transmission_factor_min   0.70
_exptl_transmission_factor_max   0.87
_exptl_special_details           ?
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            18535
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3213
_reflns_number_gt                1808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.984
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3213
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1369
_refine_ls_wR_factor_ref         0.4292
_refine_ls_wR_factor_gt          0.3593
_refine_ls_goodness_of_fit_ref   1.544
_refine_ls_restrained_S_all      1.544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_abs_structure_details 
;
 Flack x determined using 610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.1484 0.1585 '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'

_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_
_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
Br1 Br 0.8615(2) 0.4894(8) 0.49324(18) 0.1043(12) Uani 1 1 d . . . . .
C3 C 0.5641(15) 0.494(4) 0.3797(9) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.610835 0.501082 0.325191 0.060 Uiso 1 1 calc R U . . .
N1 N 0.368(3) 0.486(4) 0.6923(11) 0.091(5) Uani 1 1 d . . . . .
C1 C 0.567(4) 0.487(4) 0.5560(9) 0.118(11) Uani 1 1 d . . . . .
C5 C 0.326(2) 0.481(5) 0.4397(17) 0.080(5) Uani 1 1 d . . . . .
H5 H 0.216262 0.471376 0.426772 0.096 Uiso 1 1 calc R U . . .
C6 C 0.3950(17) 0.492(5) 0.5216(14) 0.064(4) Uani 1 1 d . . . . .
O1 O 0.6465(18) 0.486(4) 0.6459(13) 0.107(6) Uani 1 1 d . . . . .
H1 H 0.600566 0.552576 0.680443 0.161 Uiso 1 1 calc R U . . .
C7 C 0.3051(17) 0.479(5) 0.6174(17) 0.081(6) Uani 1 1 d . . . . .
H7 H 0.195789 0.465327 0.604363 0.097 Uiso 1 1 calc R U . . .
C8 C 0.2850(16) 0.490(4) 0.7797(9) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.180(4) 0.663(4) 0.781(2) 0.075(8) Uani 1 1 d . . . . .
H14A H 0.094341 0.658183 0.722363 0.089 Uiso 1 1 calc R U . . .
H14B H 0.239955 0.782235 0.776438 0.089 Uiso 1 1 calc R U . . .
C15 C 0.109(3) 0.675(4) 0.875(2) 0.071(7) Uani 1 1 d . . . . .
H15 H 0.048508 0.797308 0.874740 0.086 Uiso 1 1 calc R U . . .
C17 C 0.000(2) 0.498(5) 0.8655(13) 0.072(4) Uani 1 1 d . . . . .
H17A H -0.078670 0.504123 0.803791 0.087 Uiso 1 1 calc R U . . .
H17B H -0.053994 0.495641 0.920050 0.087 Uiso 1 1 calc R U . . .
C16 C 0.241(3) 0.668(4) 0.960(2) 0.072(7) Uani 1 1 d . . . . .
H16A H 0.202029 0.681085 1.020342 0.086 Uiso 1 1 calc R U . . .
H16B H 0.311394 0.777686 0.956774 0.086 Uiso 1 1 calc R U . . .
C12 C 0.101(3) 0.309(3) 0.8675(18) 0.063(6) Uani 1 1 d . . . . .
H12 H 0.031733 0.194955 0.867098 0.075 Uiso 1 1 calc R U . . .
C11 C 0.227(3) 0.303(3) 0.962(2) 0.064(7) Uani 1 1 d . . . . .
H11A H 0.178220 0.305648 1.018645 0.077 Uiso 1 1 calc R U . . .
H11B H 0.287533 0.182635 0.964111 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3328(19) 0.478(6) 0.9636(11) 0.069(5) Uani 1 1 d . . . . .
H10 H 0.417756 0.474288 1.023354 0.083 Uiso 1 1 calc R U . . .
C13 C 0.180(4) 0.293(3) 0.7740(19) 0.065(6) Uani 1 1 d . . . . .
H13A H 0.100056 0.288012 0.712744 0.079 Uiso 1 1 calc R U . . .
H13B H 0.245692 0.176232 0.778267 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4027(19) 0.504(5) 0.8711(14) 0.071(5) Uani 1 1 d . . . . .
H9A H 0.454023 0.630930 0.874192 0.085 Uiso 1 1 calc R U . . .
H9B H 0.482480 0.403604 0.871399 0.085 Uiso 1 1 calc R U . . .
C2 C 0.652(2) 0.494(4) 0.4717(10) 0.059(3) Uani 1 1 d . . . . .
C4 C 0.3950(16) 0.482(4) 0.3665(10) 0.052(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2729(5) 0.4930(16) 0.2532(4) 0.0920(16) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0616(13) 0.1195(19) 0.129(2) 0.005(3) 0.0142(11) 0.003(2)
C3 0.062(8) 0.043(6) 0.050(7) 0.000(10) 0.022(6) -0.001(12)
N1 0.162(16) 0.044(6) 0.064(9) -0.007(12) 0.020(10) -0.020(17)
C1 0.30(3) 0.025(6) 0.020(6) 0.001(9) 0.006(11) 0.03(2)
C5 0.078(11) 0.079(12) 0.099(13) 0.020(18) 0.052(11) -0.018(17)
C6 0.042(7) 0.055(8) 0.090(12) -0.020(15) 0.008(8) 0.021(13)
O1 0.081(9) 0.110(12) 0.119(11) 0.046(14) -0.006(8) -0.037(13)
C7 0.038(7) 0.089(13) 0.110(15) -0.055(17) 0.002(8) 0.008(13)
C8 0.064(7) 0.050(6) 0.047(6) 0.001(12) 0.039(6) -0.007(13)
C14 0.093(19) 0.050(11) 0.090(18) 0.029(11) 0.039(16) 0.017(12)
C15 0.059(14) 0.067(14) 0.09(2) 0.013(12) 0.027(14) 0.026(12)
C17 0.061(8) 0.088(11) 0.070(10) 0.005(17) 0.017(7) -0.009(18)
C16 0.075(16) 0.070(15) 0.074(18) 0.003(11) 0.024(13) 0.010(12)
C12 0.089(18) 0.056(12) 0.052(13) 0.003(8) 0.036(13) -0.009(12)
C11 0.076(15) 0.063(12) 0.073(16) 0.020(10) 0.061(14) 0.018(11)
C10 0.060(8) 0.095(13) 0.053(8) 0.016(14) 0.016(6) 0.029(15)
C13 0.097(19) 0.055(12) 0.050(12) 0.004(9) 0.027(12) -0.015(11)
C9 0.058(8) 0.069(10) 0.089(11) -0.038(14) 0.024(8) -0.006(13)
C2 0.091(10) 0.034(6) 0.056(7) -0.006(11) 0.029(7) -0.007(13)
C4 0.053(7) 0.051(7) 0.062(8) 0.002(12) 0.030(6) -0.008(12)
Cl1 0.059(2) 0.102(3) 0.093(3) 0.013(5) -0.032(2) 0.000(5)

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
Br1 C2 1.776(17) . ?
C3 H3 0.9300 . ?
C3 C2 1.33(2) . ?
C3 C4 1.439(18) . ?
N1 C7 1.06(2) . ?
N1 C8 1.535(19) . ?
C1 C6 1.46(3) . ?
C1 O1 1.28(2) . ?
C1 C2 1.51(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.16(3) . ?
C5 C4 1.28(2) . ?
C6 C7 1.68(3) . ?
O1 H1 0.8200 . ?
C7 H7 0.9300 . ?
C8 C14 1.49(4) . ?
C8 C13 1.61(4) . ?
C8 C9 1.44(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.55(4) . ?
C15 H15 0.9800 . ?
C15 C17 1.52(4) . ?
C15 C16 1.46(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C12 1.55(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C10 1.51(5) . ?
C12 H12 0.9800 . ?
C12 C11 1.50(4) . ?
C12 C13 1.59(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.50(5) . ?
C10 H10 0.9800 . ?
C10 C9 1.54(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 Cl1 1.689(15) . ?

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
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(12) . . ?
C4 C3 H3 120.8 . . ?
C7 N1 C8 122(2) . . ?
C6 C1 C2 112.5(14) . . ?
O1 C1 C6 128(2) . . ?
O1 C1 C2 120(3) . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122(2) . . ?
C4 C5 H5 118.8 . . ?
C1 C6 C7 110.9(15) . . ?
C5 C6 C1 126.1(18) . . ?
C5 C6 C7 122.2(16) . . ?
C1 O1 H1 109.5 . . ?
N1 C7 C6 122.4(17) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N1 C8 C13 107.6(18) . . ?
C14 C8 N1 114(2) . . ?
C14 C8 C13 108.6(13) . . ?
C9 C8 N1 108.9(13) . . ?
C9 C8 C14 105(2) . . ?
C9 C8 C13 112(2) . . ?
C8 C14 H14A 108.8 . . ?
C8 C14 H14B 108.8 . . ?
C8 C14 C15 113.8(19) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15 110.7 . . ?
C17 C15 C14 104(2) . . ?
C17 C15 H15 110.7 . . ?
C16 C15 C14 107(2) . . ?
C16 C15 H15 110.7 . . ?
C16 C15 C17 114(2) . . ?
C15 C17 H17A 110.0 . . ?
C15 C17 H17B 110.0 . . ?
C15 C17 C12 108.7(13) . . ?
H17A C17 H17B 108.3 . . ?
C12 C17 H17A 110.0 . . ?
C12 C17 H17B 110.0 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C10 112(2) . . ?
H16A C16 H16B 107.9 . . ?
C10 C16 H16A 109.2 . . ?
C10 C16 H16B 109.2 . . ?
C17 C12 H12 108.2 . . ?
C17 C12 C13 112.5(18) . . ?
C11 C12 C17 109.8(18) . . ?
C11 C12 H12 108.2 . . ?
C11 C12 C13 110(2) . . ?
C13 C12 H12 108.2 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C10 C11 C12 108.7(17) . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C16 C10 H10 110.0 . . ?
C16 C10 C9 100(2) . . ?
C11 C10 C16 111.2(14) . . ?
C11 C10 H10 110.0 . . ?
C11 C10 C9 115(2) . . ?
C9 C10 H10 110.0 . . ?
C8 C13 H13A 111.0 . . ?
C8 C13 H13B 111.0 . . ?
C12 C13 C8 103.9(17) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C8 C9 C10 112.8(13) . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C3 C2 Br1 120.9(10) . . ?
C3 C2 C1 117.4(16) . . ?
C1 C2 Br1 121.6(14) . . ?
C3 C4 Cl1 122.1(10) . . ?
C5 C4 C3 122.6(16) . . ?
C5 C4 Cl1 115.0(14) . . ?

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
N1 C8 C14 C15 -175(2) . . . . ?
N1 C8 C13 C12 179.2(19) . . . . ?
N1 C8 C9 C10 -171(3) . . . . ?
C1 C6 C7 N1 8(4) . . . . ?
C5 C6 C7 N1 179(4) . . . . ?
C6 C1 C2 Br1 180(2) . . . . ?
C6 C1 C2 C3 -3(3) . . . . ?
C6 C5 C4 C3 1(5) . . . . ?
C6 C5 C4 Cl1 -173(3) . . . . ?
O1 C1 C6 C5 -175(3) . . . . ?
O1 C1 C6 C7 -5(4) . . . . ?
O1 C1 C2 Br1 3(3) . . . . ?
O1 C1 C2 C3 180(3) . . . . ?
C7 N1 C8 C14 -62(4) . . . . ?
C7 N1 C8 C13 59(4) . . . . ?
C7 N1 C8 C9 -179(3) . . . . ?
C8 N1 C7 C6 175(2) . . . . ?
C8 C14 C15 C17 -66(3) . . . . ?
C8 C14 C15 C16 54(3) . . . . ?
C14 C8 C13 C12 -56(2) . . . . ?
C14 C8 C9 C10 66(3) . . . . ?
C14 C15 C17 C12 62(2) . . . . ?
C14 C15 C16 C10 -61(3) . . . . ?
C15 C17 C12 C11 58(2) . . . . ?
C15 C17 C12 C13 -65(2) . . . . ?
C15 C16 C10 C11 -55(2) . . . . ?
C15 C16 C10 C9 67(3) . . . . ?
C17 C15 C16 C10 52(3) . . . . ?
C17 C12 C11 C10 -62(2) . . . . ?
C17 C12 C13 C8 58(3) . . . . ?
C16 C15 C17 C12 -53(2) . . . . ?
C16 C10 C9 C8 -70(3) . . . . ?
C12 C11 C10 C16 60(2) . . . . ?
C12 C11 C10 C9 -53(3) . . . . ?
C11 C12 C13 C8 -64(2) . . . . ?
C11 C10 C9 C8 49(3) . . . . ?
C13 C8 C14 C15 65(3) . . . . ?
C13 C8 C9 C10 -52(3) . . . . ?
C13 C12 C11 C10 63(2) . . . . ?
C9 C8 C14 C15 -55(3) . . . . ?
C9 C8 C13 C12 59(2) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C2 C3 C4 Cl1 177(2) . . . . ?
C2 C1 C6 C5 8(4) . . . . ?
C2 C1 C6 C7 179(2) . . . . ?
C4 C3 C2 Br1 175(2) . . . . ?
C4 C3 C2 C1 -1(4) . . . . ?
C4 C5 C6 C1 -7(5) . . . . ?
C4 C5 C6 C7 -177(3) . . . . ?


