data_wsh251124
_audit_creation_date               2025-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H18 Br N O2'
_chemical_formula_sum              'C20 H18 Br N O2'
_chemical_formula_weight           384.26
_chemical_absolute_configuration   rmad
_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' 0.0137 0.0067 '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' -0.9338 1.0006
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0389 0.0241 '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                     5.70730(10)
_cell_length_b                     13.3443(2)
_cell_length_c                     22.9961(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1751.38(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9909
_cell_measurement_temperature      170.00
_cell_measurement_theta_max        60.54
_cell_measurement_theta_min        3.33
_shelx_estimated_absorpt_T_max     0.896
_shelx_estimated_absorpt_T_min     0.702
_exptl_absorpt_coefficient_mu      2.238
_exptl_absorpt_correction_T_max    0.7519
_exptl_absorpt_correction_T_min    0.5626
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1725 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
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      1.457
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               784
_exptl_crystal_size_max            0.17
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0489
_diffrn_reflns_av_unetI/netI       0.0319
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              20672
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          53.594
_diffrn_reflns_theta_max           60.521
_diffrn_reflns_theta_min           3.331
_diffrn_ambient_temperature        170.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             GaK\a
_diffrn_radiation_wavelength       1.34139
_diffrn_source                     ?
_diffrn_source_current             3.57
_diffrn_source_power               0.2491146
_diffrn_source_voltage             69.78
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.718
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.997
_reflns_number_gt                  3784
_reflns_number_total               4026
_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 V8.41 (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.41 (?, 2016)'
_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           0.442
_refine_diff_density_min           -0.340
_refine_diff_density_rms           0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1515 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.035(7)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       218
_refine_ls_number_reflns           4026
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0284
_refine_ls_R_factor_gt             0.0254
_refine_ls_restrained_S_all        1.045
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0385P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0668
_refine_ls_wR_factor_ref           0.0682
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.d X=CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
 Br1 Br 0.76446(7) 0.26879(2) 0.36316(2) 0.04777(11) Uani 1 1 d . . . . .
 O1 O 0.5824(3) 0.70705(11) 0.50729(6) 0.0258(3) Uani 1 1 d . . . . .
 H1 H 0.674547 0.743453 0.488192 0.039 Uiso 1 1 calc R U . . .
 O2 O 0.2239(3) 0.68799(12) 0.59490(6) 0.0261(3) Uani 1 1 d . . . . .
 N1 N 0.5131(3) 0.66548(14) 0.66257(7) 0.0226(3) Uani 1 1 d . . . . .
 C1 C 0.7092(3) 0.62488(15) 0.53191(8) 0.0198(4) Uani 1 1 d . . . . .
 H1A H 0.860372 0.647521 0.549536 0.024 Uiso 1 1 calc R U . . .
 C2 C 0.5502(3) 0.57055(16) 0.57787(8) 0.0194(4) Uani 1 1 d . . . . .
 C3 C 0.7065(4) 0.52713(16) 0.62473(8) 0.0223(4) Uani 1 1 d . . . . .
 C4 C 0.7188(4) 0.60318(16) 0.67351(8) 0.0249(4) Uani 1 1 d . . . . .
 H4A H 0.709363 0.570264 0.712016 0.030 Uiso 1 1 calc R U . . .
 H4B H 0.864902 0.643033 0.671387 0.030 Uiso 1 1 calc R U . . .
 C5 C 0.4051(4) 0.64747(16) 0.61120(8) 0.0207(4) Uani 1 1 d . . . . .
 C6 C 0.8103(4) 0.43797(18) 0.62526(10) 0.0319(5) Uani 1 1 d . . . . .
 H6A H 0.789793 0.393263 0.593511 0.038 Uiso 1 1 calc R U . . .
 H6B H 0.905100 0.418947 0.657377 0.038 Uiso 1 1 calc R U . . .
 C7 C 0.4110(4) 0.49245(17) 0.54247(9) 0.0238(4) Uani 1 1 d . . . . .
 H7A H 0.376430 0.432148 0.566033 0.029 Uiso 1 1 calc R U . . .
 H7B H 0.262253 0.520932 0.527731 0.029 Uiso 1 1 calc R U . . .
 C8 C 0.5775(4) 0.46838(16) 0.49311(9) 0.0231(4) Uani 1 1 d . . . . .
 C9 C 0.5785(5) 0.38562(18) 0.45642(9) 0.0285(4) Uani 1 1 d . . . . .
 H9 H 0.462982 0.334653 0.459474 0.034 Uiso 1 1 calc R U . . .
 C10 C 0.7563(5) 0.38055(15) 0.41493(9) 0.0300(4) Uani 1 1 d . . . . .
 C11 C 0.9277(4) 0.45350(19) 0.40910(10) 0.0300(5) Uani 1 1 d . . . . .
 H11 H 1.046770 0.447081 0.380475 0.036 Uiso 1 1 calc R U . . .
 C12 C 0.9225(4) 0.53658(18) 0.44603(9) 0.0254(4) Uani 1 1 d . . . . .
 H12 H 1.036461 0.588098 0.442501 0.031 Uiso 1 1 calc R U . . .
 C13 C 0.7478(4) 0.54271(14) 0.48801(7) 0.0211(4) Uani 1 1 d . . . . .
 C14 C 0.4448(4) 0.74612(17) 0.70135(9) 0.0261(4) Uani 1 1 d . . . . .
 H14A H 0.429039 0.719177 0.741269 0.031 Uiso 1 1 calc R U . . .
 H14B H 0.289527 0.771833 0.689257 0.031 Uiso 1 1 calc R U . . .
 C15 C 0.6181(4) 0.83205(16) 0.70201(9) 0.0229(4) Uani 1 1 d . . . . .
 C16 C 0.6129(5) 0.90100(18) 0.74741(9) 0.0296(5) Uani 1 1 d . . . . .
 H16 H 0.503847 0.892370 0.778219 0.036 Uiso 1 1 calc R U . . .
 C17 C 0.7645(6) 0.98200(18) 0.74829(9) 0.0350(5) Uani 1 1 d . . . . .
 H17 H 0.757670 1.028756 0.779399 0.042 Uiso 1 1 calc R U . . .
 C18 C 0.9267(5) 0.9952(2) 0.70387(11) 0.0339(5) Uani 1 1 d . . . . .
 H18 H 1.030960 1.050684 0.704453 0.041 Uiso 1 1 calc R U . . .
 C19 C 0.9347(4) 0.92633(19) 0.65857(10) 0.0308(5) Uani 1 1 d . . . . .
 H19 H 1.046195 0.934278 0.628240 0.037 Uiso 1 1 calc R U . . .
 C20 C 0.7805(4) 0.84605(16) 0.65753(9) 0.0258(4) Uani 1 1 d . . . . .
 H20 H 0.785699 0.799980 0.626064 0.031 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
 Br1 C10 1.909(2) . ?
 O1 H1 0.8400 . ?
 O1 C1 1.431(2) . ?
 O2 C5 1.226(3) . ?
 N1 C4 1.460(3) . ?
 N1 C5 1.354(3) . ?
 N1 C14 1.451(3) . ?
 C1 H1A 1.0000 . ?
 C1 C2 1.570(3) . ?
 C1 C13 1.507(3) . ?
 C2 C3 1.514(3) . ?
 C2 C5 1.525(3) . ?
 C2 C7 1.543(3) . ?
 C3 C4 1.514(3) . ?
 C3 C6 1.329(3) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C6 H6A 0.9500 . ?
 C6 H6B 0.9500 . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.515(3) . ?
 C8 C9 1.390(3) . ?
 C8 C13 1.394(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.394(3) . ?
 C10 C11 1.387(4) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.397(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.390(3) . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 C15 1.514(3) . ?
 C15 C16 1.392(3) . ?
 C15 C20 1.393(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.385(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.390(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.390(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.387(3) . ?
 C20 H20 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
 C1 O1 H1 109.5 . . ?
 C5 N1 C4 114.53(17) . . ?
 C5 N1 C14 123.06(17) . . ?
 C14 N1 C4 122.16(17) . . ?
 O1 C1 H1A 111.4 . . ?
 O1 C1 C2 109.14(16) . . ?
 O1 C1 C13 111.52(15) . . ?
 C2 C1 H1A 111.4 . . ?
 C13 C1 H1A 111.4 . . ?
 C13 C1 C2 101.51(15) . . ?
 C3 C2 C1 108.38(16) . . ?
 C3 C2 C5 102.69(15) . . ?
 C3 C2 C7 114.86(18) . . ?
 C5 C2 C1 109.95(16) . . ?
 C5 C2 C7 116.12(17) . . ?
 C7 C2 C1 104.73(15) . . ?
 C2 C3 C4 107.35(17) . . ?
 C6 C3 C2 127.7(2) . . ?
 C6 C3 C4 124.92(18) . . ?
 N1 C4 C3 102.50(16) . . ?
 N1 C4 H4A 111.3 . . ?
 N1 C4 H4B 111.3 . . ?
 C3 C4 H4A 111.3 . . ?
 C3 C4 H4B 111.3 . . ?
 H4A C4 H4B 109.2 . . ?
 O2 C5 N1 124.94(19) . . ?
 O2 C5 C2 126.95(18) . . ?
 N1 C5 C2 108.11(17) . . ?
 C3 C6 H6A 120.0 . . ?
 C3 C6 H6B 120.0 . . ?
 H6A C6 H6B 120.0 . . ?
 C2 C7 H7A 111.3 . . ?
 C2 C7 H7B 111.3 . . ?
 H7A C7 H7B 109.2 . . ?
 C8 C7 C2 102.45(17) . . ?
 C8 C7 H7A 111.3 . . ?
 C8 C7 H7B 111.3 . . ?
 C9 C8 C7 128.8(2) . . ?
 C9 C8 C13 120.8(2) . . ?
 C13 C8 C7 110.47(18) . . ?
 C8 C9 H9 121.4 . . ?
 C8 C9 C10 117.2(2) . . ?
 C10 C9 H9 121.4 . . ?
 C9 C10 Br1 118.85(19) . . ?
 C11 C10 Br1 118.10(18) . . ?
 C11 C10 C9 123.0(2) . . ?
 C10 C11 H11 120.5 . . ?
 C10 C11 C12 118.9(2) . . ?
 C12 C11 H11 120.5 . . ?
 C11 C12 H12 120.5 . . ?
 C13 C12 C11 119.0(2) . . ?
 C13 C12 H12 120.5 . . ?
 C8 C13 C1 111.07(17) . . ?
 C12 C13 C1 127.82(19) . . ?
 C12 C13 C8 121.11(19) . . ?
 N1 C14 H14A 109.0 . . ?
 N1 C14 H14B 109.0 . . ?
 N1 C14 C15 113.09(17) . . ?
 H14A C14 H14B 107.8 . . ?
 C15 C14 H14A 109.0 . . ?
 C15 C14 H14B 109.0 . . ?
 C16 C15 C14 119.6(2) . . ?
 C16 C15 C20 118.4(2) . . ?
 C20 C15 C14 121.93(19) . . ?
 C15 C16 H16 119.5 . . ?
 C17 C16 C15 120.9(2) . . ?
 C17 C16 H16 119.5 . . ?
 C16 C17 H17 119.9 . . ?
 C16 C17 C18 120.3(2) . . ?
 C18 C17 H17 119.9 . . ?
 C17 C18 H18 120.4 . . ?
 C19 C18 C17 119.3(2) . . ?
 C19 C18 H18 120.4 . . ?
 C18 C19 H19 119.9 . . ?
 C20 C19 C18 120.2(2) . . ?
 C20 C19 H19 119.9 . . ?
 C15 C20 H20 119.6 . . ?
 C19 C20 C15 120.9(2) . . ?
 C19 C20 H20 119.6 . . ?

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
 Br1 C10 C11 C12 179.05(17) . . . . ?
 O1 C1 C2 C3 -149.14(16) . . . . ?
 O1 C1 C2 C5 -37.6(2) . . . . ?
 O1 C1 C2 C7 87.81(19) . . . . ?
 O1 C1 C13 C8 -96.22(19) . . . . ?
 O1 C1 C13 C12 82.8(2) . . . . ?
 N1 C14 C15 C16 -162.60(19) . . . . ?
 N1 C14 C15 C20 19.0(3) . . . . ?
 C1 C2 C3 C4 94.32(19) . . . . ?
 C1 C2 C3 C6 -87.6(3) . . . . ?
 C1 C2 C5 O2 80.3(2) . . . . ?
 C1 C2 C5 N1 -98.77(18) . . . . ?
 C1 C2 C7 C8 29.3(2) . . . . ?
 C2 C1 C13 C8 19.9(2) . . . . ?
 C2 C1 C13 C12 -161.1(2) . . . . ?
 C2 C3 C4 N1 19.5(2) . . . . ?
 C2 C7 C8 C9 161.0(2) . . . . ?
 C2 C7 C8 C13 -17.8(2) . . . . ?
 C3 C2 C5 O2 -164.6(2) . . . . ?
 C3 C2 C5 N1 16.4(2) . . . . ?
 C3 C2 C7 C8 -89.5(2) . . . . ?
 C4 N1 C5 O2 176.4(2) . . . . ?
 C4 N1 C5 C2 -4.6(2) . . . . ?
 C4 N1 C14 C15 67.0(2) . . . . ?
 C5 N1 C4 C3 -9.4(2) . . . . ?
 C5 N1 C14 C15 -107.1(2) . . . . ?
 C5 C2 C3 C4 -22.0(2) . . . . ?
 C5 C2 C3 C6 156.1(2) . . . . ?
 C5 C2 C7 C8 150.73(17) . . . . ?
 C6 C3 C4 N1 -158.6(2) . . . . ?
 C7 C2 C3 C4 -148.98(17) . . . . ?
 C7 C2 C3 C6 29.1(3) . . . . ?
 C7 C2 C5 O2 -38.4(3) . . . . ?
 C7 C2 C5 N1 142.59(18) . . . . ?
 C7 C8 C9 C10 -178.6(2) . . . . ?
 C7 C8 C13 C1 -1.6(2) . . . . ?
 C7 C8 C13 C12 179.29(18) . . . . ?
 C8 C9 C10 Br1 -179.64(17) . . . . ?
 C8 C9 C10 C11 -0.1(4) . . . . ?
 C9 C8 C13 C1 179.46(19) . . . . ?
 C9 C8 C13 C12 0.3(3) . . . . ?
 C9 C10 C11 C12 -0.5(4) . . . . ?
 C10 C11 C12 C13 1.0(3) . . . . ?
 C11 C12 C13 C1 -179.9(2) . . . . ?
 C11 C12 C13 C8 -0.9(3) . . . . ?
 C13 C1 C2 C3 93.04(18) . . . . ?
 C13 C1 C2 C5 -155.45(16) . . . . ?
 C13 C1 C2 C7 -30.0(2) . . . . ?
 C13 C8 C9 C10 0.2(3) . . . . ?
 C14 N1 C4 C3 176.11(18) . . . . ?
 C14 N1 C5 O2 -9.1(3) . . . . ?
 C14 N1 C5 C2 169.91(18) . . . . ?
 C14 C15 C16 C17 -178.1(2) . . . . ?
 C14 C15 C20 C19 178.8(2) . . . . ?
 C15 C16 C17 C18 -0.6(4) . . . . ?
 C16 C15 C20 C19 0.5(3) . . . . ?
 C16 C17 C18 C19 0.1(4) . . . . ?
 C17 C18 C19 C20 0.7(4) . . . . ?
 C18 C19 C20 C15 -1.0(3) . . . . ?
 C20 C15 C16 C17 0.4(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
