data_TPP-3C2B-DMA
_audit_creation_date               2023-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number       '2019/2'
_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           'Br, C21 H21 Br P'
_chemical_formula_sum              'C21 H21 Br2 P'
_chemical_formula_weight           464.17
_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'
 'P' 'P' 0.1023 0.0942 '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                     11.169(3)
_cell_length_b                     10.175(3)
_cell_length_c                     17.659(5)
_cell_angle_alpha                  90
_cell_angle_beta                   105.034(10)
_cell_angle_gamma                  90
_cell_volume                       1938.2(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9896
_cell_measurement_temperature      300
_cell_measurement_theta_max        27.279
_cell_measurement_theta_min        2.329
_shelx_estimated_absorpt_T_max     0.675
_shelx_estimated_absorpt_T_min     0.361
_exptl_absorpt_coefficient_mu      4.265
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.1995
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1511 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.2676.
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      1.591
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               928
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0775
_diffrn_reflns_av_unetI/netI       0.0353
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              52614
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.552
_diffrn_reflns_theta_min           2.633
_diffrn_ambient_temperature        300
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3616
_reflns_number_total               4442
_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 v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.606
_refine_diff_density_min           -1.018
_refine_diff_density_rms           0.067
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       227
_refine_ls_number_reflns           4442
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0467
_refine_ls_R_factor_gt             0.0351
_refine_ls_restrained_S_all        1.038
_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)+(0.0372P)²+1.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0842
_refine_ls_wR_factor_ref           0.0895
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br2B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(Br2B)=Sof(H1BC)=Sof(H1BD)=1-FVAR(1)
 Sof(Br2A)=Sof(H1AA)=Sof(H1AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2A,H2B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.38628(3) 0.62868(3) 0.33158(2) 0.04648(10) Uani 1 1 d . . . . .
 Br2A Br 0.69672(5) 0.23542(4) 0.46524(3) 0.0753(2) Uani 0.9262(17) 1 d . . P A
 1
 Br2B Br 0.7216(7) 0.2087(7) 0.4112(5) 0.095(3) Uani 0.0738(17) 1 d . U P A 2
 P1 P 0.77398(5) 0.69746(6) 0.53760(3) 0.02921(14) Uani 1 1 d . . . . .
 C1 C 0.6536(3) 0.3789(3) 0.39134(18) 0.0496(7) Uani 1 1 d . . . . .
 H1AA H 0.673495 0.355041 0.342826 0.060 Uiso 0.9262(17) 1 calc R U P A 1
 H1AB H 0.565115 0.395133 0.379712 0.060 Uiso 0.9262(17) 1 calc R U P A 1
 H1BC H 0.629055 0.389215 0.334806 0.060 Uiso 0.0738(17) 1 calc R U P A 2
 H1BD H 0.577788 0.378891 0.408449 0.060 Uiso 0.0738(17) 1 calc R U P A 2
 C2 C 0.7229(3) 0.5019(3) 0.42400(16) 0.0443(6) Uani 1 1 d . . . . .
 H2A H 0.715792 0.564864 0.381813 0.053 Uiso 1 1 calc R U . . .
 H2B H 0.810009 0.480744 0.444275 0.053 Uiso 1 1 calc R U . . .
 C3 C 0.6756(2) 0.5660(2) 0.48969(15) 0.0358(5) Uani 1 1 d . . . . .
 H3A H 0.670568 0.499663 0.528200 0.043 Uiso 1 1 calc R U . . .
 H3B H 0.592687 0.599949 0.467661 0.043 Uiso 1 1 calc R U . . .
 C4 C 0.8200(2) 0.7914(2) 0.46367(14) 0.0335(5) Uani 1 1 d . . . . .
 C5 C 0.7263(3) 0.8416(3) 0.40216(16) 0.0459(6) Uani 1 1 d . . . . .
 H5 H 0.643648 0.826419 0.400647 0.055 Uiso 1 1 calc R U . . .
 C6 C 0.7565(3) 0.9140(3) 0.34347(17) 0.0524(7) Uani 1 1 d . . . . .
 H6 H 0.694050 0.949028 0.303033 0.063 Uiso 1 1 calc R U . . .
 C7 C 0.8779(3) 0.9339(3) 0.34490(18) 0.0554(8) Uani 1 1 d . . . . .
 H7 H 0.897900 0.982177 0.305153 0.066 Uiso 1 1 calc R U . . .
 C8 C 0.9708(3) 0.8832(3) 0.4047(2) 0.0579(8) Uani 1 1 d . . . . .
 H8 H 1.053213 0.896919 0.404819 0.069 Uiso 1 1 calc R U . . .
 C9 C 0.9427(3) 0.8116(3) 0.46492(17) 0.0449(6) Uani 1 1 d . . . . .
 H9 H 1.005698 0.777812 0.505475 0.054 Uiso 1 1 calc R U . . .
 C10 C 0.9069(2) 0.6331(2) 0.60803(14) 0.0335(5) Uani 1 1 d . . . . .
 C11 C 0.9249(3) 0.4988(3) 0.61964(16) 0.0423(6) Uani 1 1 d . . . . .
 H11 H 0.869452 0.439217 0.589371 0.051 Uiso 1 1 calc R U . . .
 C12 C 1.0268(3) 0.4546(3) 0.67700(18) 0.0546(8) Uani 1 1 d . . . . .
 H12 H 1.040086 0.364837 0.684726 0.065 Uiso 1 1 calc R U . . .
 C13 C 1.1072(3) 0.5410(4) 0.72192(18) 0.0591(9) Uani 1 1 d . . . . .
 H13 H 1.174364 0.509574 0.760566 0.071 Uiso 1 1 calc R U . . .
 C14 C 1.0908(3) 0.6747(4) 0.71113(18) 0.0588(8) Uani 1 1 d . . . . .
 H14 H 1.147247 0.733270 0.741552 0.071 Uiso 1 1 calc R U . . .
 C15 C 0.9893(3) 0.7207(3) 0.65444(17) 0.0472(7) Uani 1 1 d . . . . .
 H15 H 0.976400 0.810631 0.647472 0.057 Uiso 1 1 calc R U . . .
 C16 C 0.6942(2) 0.8027(2) 0.59014(14) 0.0323(5) Uani 1 1 d . . . . .
 C17 C 0.6710(3) 0.9339(3) 0.57061(16) 0.0432(6) Uani 1 1 d . . . . .
 H17 H 0.695734 0.970032 0.528714 0.052 Uiso 1 1 calc R U . . .
 C18 C 0.6104(3) 1.0112(3) 0.61403(18) 0.0517(7) Uani 1 1 d . . . . .
 H18 H 0.594392 1.099226 0.601165 0.062 Uiso 1 1 calc R U . . .
 C19 C 0.5743(3) 0.9573(3) 0.67603(18) 0.0512(7) Uani 1 1 d . . . . .
 H19 H 0.533734 1.009268 0.704950 0.061 Uiso 1 1 calc R U . . .
 C20 C 0.5977(3) 0.8270(3) 0.69562(18) 0.0488(7) Uani 1 1 d . . . . .
 H20 H 0.572524 0.791405 0.737504 0.059 Uiso 1 1 calc R U . . .
 C21 C 0.6580(3) 0.7494(3) 0.65353(16) 0.0415(6) Uani 1 1 d . . . . .
 H21 H 0.674544 0.661746 0.667241 0.050 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
 Br2A C1 1.934(3) . ?
 Br2B C1 1.887(8) . ?
 P1 C3 1.797(2) . ?
 P1 C4 1.798(2) . ?
 P1 C10 1.795(2) . ?
 P1 C16 1.798(2) . ?
 C1 H1AA 0.9700 . ?
 C1 H1AB 0.9700 . ?
 C1 H1BC 0.9700 . ?
 C1 H1BD 0.9700 . ?
 C1 C2 1.506(4) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.539(4) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C4 C5 1.395(4) . ?
 C4 C9 1.380(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.382(4) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.365(5) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.374(5) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.391(4) . ?
 C9 H9 0.9300 . ?
 C10 C11 1.389(4) . ?
 C10 C15 1.386(4) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.387(4) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.356(5) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.380(5) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.384(4) . ?
 C15 H15 0.9300 . ?
 C16 C17 1.386(3) . ?
 C16 C21 1.395(4) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.390(4) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.375(5) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.378(5) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.375(4) . ?
 C21 H21 0.9300 . ?

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
 C3 P1 C4 108.01(12) . . ?
 C3 P1 C16 111.22(12) . . ?
 C4 P1 C16 109.35(12) . . ?
 C10 P1 C3 110.45(12) . . ?
 C10 P1 C4 110.87(12) . . ?
 C10 P1 C16 106.96(11) . . ?
 Br2A C1 H1AA 109.5 . . ?
 Br2A C1 H1AB 109.5 . . ?
 Br2B C1 H1BC 106.5 . . ?
 Br2B C1 H1BD 106.5 . . ?
 H1AA C1 H1AB 108.1 . . ?
 H1BC C1 H1BD 106.5 . . ?
 C2 C1 Br2A 110.8(2) . . ?
 C2 C1 Br2B 123.3(3) . . ?
 C2 C1 H1AA 109.5 . . ?
 C2 C1 H1AB 109.5 . . ?
 C2 C1 H1BC 106.5 . . ?
 C2 C1 H1BD 106.5 . . ?
 C1 C2 H2A 108.9 . . ?
 C1 C2 H2B 108.9 . . ?
 C1 C2 C3 113.5(2) . . ?
 H2A C2 H2B 107.7 . . ?
 C3 C2 H2A 108.9 . . ?
 C3 C2 H2B 108.9 . . ?
 P1 C3 H3A 109.1 . . ?
 P1 C3 H3B 109.1 . . ?
 C2 C3 P1 112.50(18) . . ?
 C2 C3 H3A 109.1 . . ?
 C2 C3 H3B 109.1 . . ?
 H3A C3 H3B 107.8 . . ?
 C5 C4 P1 117.53(19) . . ?
 C9 C4 P1 122.5(2) . . ?
 C9 C4 C5 119.9(2) . . ?
 C4 C5 H5 120.0 . . ?
 C6 C5 C4 120.0(3) . . ?
 C6 C5 H5 120.0 . . ?
 C5 C6 H6 120.0 . . ?
 C7 C6 C5 120.0(3) . . ?
 C7 C6 H6 120.0 . . ?
 C6 C7 H7 119.8 . . ?
 C6 C7 C8 120.5(3) . . ?
 C8 C7 H7 119.8 . . ?
 C7 C8 H8 119.7 . . ?
 C7 C8 C9 120.6(3) . . ?
 C9 C8 H8 119.7 . . ?
 C4 C9 C8 119.1(3) . . ?
 C4 C9 H9 120.5 . . ?
 C8 C9 H9 120.5 . . ?
 C11 C10 P1 121.57(19) . . ?
 C15 C10 P1 118.55(19) . . ?
 C15 C10 C11 119.8(2) . . ?
 C10 C11 H11 120.5 . . ?
 C12 C11 C10 119.1(3) . . ?
 C12 C11 H11 120.5 . . ?
 C11 C12 H12 119.6 . . ?
 C13 C12 C11 120.7(3) . . ?
 C13 C12 H12 119.6 . . ?
 C12 C13 H13 119.5 . . ?
 C12 C13 C14 121.0(3) . . ?
 C14 C13 H13 119.5 . . ?
 C13 C14 H14 120.4 . . ?
 C13 C14 C15 119.2(3) . . ?
 C15 C14 H14 120.4 . . ?
 C10 C15 H15 119.9 . . ?
 C14 C15 C10 120.3(3) . . ?
 C14 C15 H15 119.9 . . ?
 C17 C16 P1 122.1(2) . . ?
 C17 C16 C21 120.0(2) . . ?
 C21 C16 P1 117.90(19) . . ?
 C16 C17 H17 120.2 . . ?
 C16 C17 C18 119.6(3) . . ?
 C18 C17 H17 120.2 . . ?
 C17 C18 H18 120.0 . . ?
 C19 C18 C17 119.9(3) . . ?
 C19 C18 H18 120.0 . . ?
 C18 C19 H19 119.8 . . ?
 C18 C19 C20 120.5(3) . . ?
 C20 C19 H19 119.8 . . ?
 C19 C20 H20 119.8 . . ?
 C21 C20 C19 120.3(3) . . ?
 C21 C20 H20 119.8 . . ?
 C16 C21 H21 120.2 . . ?
 C20 C21 C16 119.7(3) . . ?
 C20 C21 H21 120.2 . . ?

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
 Br2A C1 C2 C3 -72.6(3) . . . . ?
 Br2B C1 C2 C3 -107.5(4) . . . . ?
 P1 C4 C5 C6 -179.6(2) . . . . ?
 P1 C4 C9 C8 178.7(2) . . . . ?
 P1 C10 C11 C12 -177.5(2) . . . . ?
 P1 C10 C15 C14 177.9(2) . . . . ?
 P1 C16 C17 C18 -179.1(2) . . . . ?
 P1 C16 C21 C20 179.4(2) . . . . ?
 C1 C2 C3 P1 171.17(19) . . . . ?
 C3 P1 C4 C5 55.3(2) . . . . ?
 C3 P1 C4 C9 -122.9(2) . . . . ?
 C3 P1 C10 C11 0.7(3) . . . . ?
 C3 P1 C10 C15 -175.9(2) . . . . ?
 C3 P1 C16 C17 -116.7(2) . . . . ?
 C3 P1 C16 C21 64.8(2) . . . . ?
 C4 P1 C3 C2 41.4(2) . . . . ?
 C4 P1 C10 C11 -119.0(2) . . . . ?
 C4 P1 C10 C15 64.5(2) . . . . ?
 C4 P1 C16 C17 2.5(2) . . . . ?
 C4 P1 C16 C21 -175.98(19) . . . . ?
 C4 C5 C6 C7 1.4(5) . . . . ?
 C5 C4 C9 C8 0.6(4) . . . . ?
 C5 C6 C7 C8 -0.4(5) . . . . ?
 C6 C7 C8 C9 -0.5(5) . . . . ?
 C7 C8 C9 C4 0.4(5) . . . . ?
 C9 C4 C5 C6 -1.4(4) . . . . ?
 C10 P1 C3 C2 -80.0(2) . . . . ?
 C10 P1 C4 C5 176.4(2) . . . . ?
 C10 P1 C4 C9 -1.7(3) . . . . ?
 C10 P1 C16 C17 122.6(2) . . . . ?
 C10 P1 C16 C21 -55.8(2) . . . . ?
 C10 C11 C12 C13 0.8(4) . . . . ?
 C11 C10 C15 C14 1.4(4) . . . . ?
 C11 C12 C13 C14 -0.9(5) . . . . ?
 C12 C13 C14 C15 1.2(5) . . . . ?
 C13 C14 C15 C10 -1.4(5) . . . . ?
 C15 C10 C11 C12 -1.0(4) . . . . ?
 C16 P1 C3 C2 161.38(18) . . . . ?
 C16 P1 C4 C5 -65.9(2) . . . . ?
 C16 P1 C4 C9 116.0(2) . . . . ?
 C16 P1 C10 C11 121.8(2) . . . . ?
 C16 P1 C10 C15 -54.7(2) . . . . ?
 C16 C17 C18 C19 0.1(4) . . . . ?
 C17 C16 C21 C20 1.0(4) . . . . ?
 C17 C18 C19 C20 0.0(4) . . . . ?
 C18 C19 C20 C21 0.3(4) . . . . ?
 C19 C20 C21 C16 -0.8(4) . . . . ?
 C21 C16 C17 C18 -0.7(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
