data_c582
_audit_creation_date              2018-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number            2014/6
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C16 H11 Cl I N O3'
_chemical_formula_sum             'C16 H11 Cl I N O3'
_chemical_formula_weight          427.61
_chemical_absolute_configuration  ?
_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' 0.0070 0.0030 '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'
 'Cl' 'Cl' 0.2280 0.2890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' 0.0100 3.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0130 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0220 0.0120 '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            43
_space_group_name_H-M_alt         'F d d 2'
_space_group_name_Hall            'F 2 -2d'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'x+1/4, -y+1/4, z+1/4'
 '-x+1/4, y+1/4, z+1/4'
 'x, y+1/2, z+1/2'
 '-x, -y+1/2, z+1/2'
 'x+1/4, -y+3/4, z+3/4'
 '-x+1/4, y+3/4, z+3/4'
 'x+1/2, y, z+1/2'
 '-x+1/2, -y, z+1/2'
 'x+3/4, -y+1/4, z+3/4'
 '-x+3/4, y+1/4, z+3/4'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z'
 'x+3/4, -y+3/4, z+1/4'
 '-x+3/4, y+3/4, z+1/4'

_cell_length_a                    27.181(5)
_cell_length_b                    48.899(10)
_cell_length_c                    5.0757(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6746(2)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     999
_cell_measurement_temperature     100
_cell_measurement_theta_max       35.279
_cell_measurement_theta_min       3.949
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     4.884
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_correction_T_min   0.34
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    'Scala (Evans, 2005)'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     1.684
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              3328
_exptl_crystal_preparation        ?
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.03
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1735
_diffrn_reflns_av_unetI/netI      0.1626
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_h_min        -32
_diffrn_reflns_limit_k_max        58
_diffrn_reflns_limit_k_min        -58
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_number             9382
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         35.279
_diffrn_reflns_theta_max          34.956
_diffrn_reflns_theta_min          3.949
_diffrn_ambient_temperature       100
_diffrn_detector                  'CCD area detector'
_diffrn_detector_area_resol_mean  ?
_diffrn_detector_type             'Rayonix SX 165 area detector'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_measurement_device_type
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_measurement_method        '/f scan'
_diffrn_radiation_type            ?
_diffrn_radiation_wavelength      0.9626
_diffrn_source                    synchrotron
_diffrn_special_details           ?
_reflns_Friedel_coverage          0.780
_reflns_Friedel_fraction_full     0.971
_reflns_Friedel_fraction_max      1.000
_reflns_number_gt                 2095
_reflns_number_total              2674
_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        iMosflm
_computing_data_collection        Automar
_computing_data_reduction         iMosflm
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     ?
_refine_diff_density_max          1.171
_refine_diff_density_min          -0.960
_refine_diff_density_rms          0.163
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.48(5)
_refine_ls_extinction_coef        0.00012(7)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      SHELXL
_refine_ls_goodness_of_fit_ref    0.987
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      169
_refine_ls_number_reflns          2674
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0871
_refine_ls_R_factor_gt            0.0715
_refine_ls_restrained_S_all       0.987
_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)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1550
_refine_ls_wR_factor_ref          0.1728
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52(5)
 0.48(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O1-C9B = O1-C9A
 1.45 with sigma of 0.01
 C11B-C10B \\sim C10A-C11A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) = Uanis(Cl1B)
Uiso(C16A) = Uiso(C16B)
Uiso(C15A) = Uiso(C15B)
Uiso(C14B) = Uiso(C14A)
Uiso(C13B) = Uiso(C13A)
Uiso(C12B) = Uiso(C12A)
Uiso(C11B) = Uiso(C11A)
Uanis(I1A) = Uanis(I1B)
5. Others
 Fixed Sof: I1A(0.3) I1B(0.7) Cl1A(0.5) Cl1B(0.5) C9A(0.7) H9AA(0.7) H9AB(0.7)
 C9B(0.3) H9BA(0.3) H9BB(0.3) C10A(0.7) H10A(0.7) C10B(0.3) H10B(0.3)
 C15A(0.69447) H15A(0.69447) C16A(0.69447) H16A(0.69447) C11A(0.69447)
 C12A(0.69447) H12A(0.69447) C13A(0.69447) H13A(0.69447) C14A(0.69447)
 C16B(0.30553) H16B(0.30553) C11B(0.30553) C12B(0.30553) H12B(0.30553)
 C13B(0.30553) H13B(0.30553) C14B(0.30553) C15B(0.30553) H15B(0.30553)
6.a Ternary CH refined with riding coordinates:
 C10A(H10A), C10B(H10B)
6.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C9B(H9BA,H9BB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C15A(H15A), C16A(H16A), C12A(H12A),
 C13A(H13A), C16B(H16B), C12B(H12B), C13B(H13B), C15B(H15B)
6.d Fitted hexagon refined as free rotating group:
 C15A(C16A,C11A,C12A,C13A,C14A), C16B(C11B,C12B,C13B,C14B,C15B)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      ?
_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
 I1A I 0.57579(18) 0.48447(11) 0.1695(10) 0.0306(5) Uani 0.3 1 d . . P A 2
 I1B I 0.58642(6) 0.47824(4) 0.2384(4) 0.0306(5) Uani 0.7 1 d . . P B 1
 Cl1A Cl 0.8054(14) 0.5627(10) 0.104(5) 0.058(5) Uani 0.5 1 d . . P B 1
 Cl1B Cl 0.8082(14) 0.5585(10) 0.194(5) 0.058(5) Uani 0.5 1 d . . P A 2
 O1 O 0.5735(3) 0.55827(18) 0.6248(19) 0.035(2) Uani 1 1 d D . . . .
 O2 O 0.5686(3) 0.59831(19) 0.212(2) 0.034(2) Uani 1 1 d . . . . .
 O3 O 0.4845(3) 0.56187(18) 0.9230(18) 0.033(2) Uani 1 1 d . . . . .
 N1 N 0.5353(3) 0.5762(2) 0.580(2) 0.028(3) Uani 1 1 d . . . . .
 C1 C 0.4915(4) 0.5766(2) 0.734(3) 0.024(3) Uani 1 1 d . . . . .
 C2 C 0.4608(3) 0.5986(3) 0.610(2) 0.019(3) Uani 1 1 d . . . . .
 C3 C 0.4134(4) 0.6081(3) 0.677(3) 0.028(3) Uani 1 1 d . . . . .
 H3 H 0.3961 0.6007 0.8181 0.034 Uiso 1 1 calc R . . . .
 C4 C 0.3935(4) 0.6292(3) 0.521(3) 0.036(3) Uani 1 1 d . . . . .
 H4 H 0.3617 0.6352 0.5552 0.043 Uiso 1 1 calc R . . . .
 C5 C 0.4198(4) 0.6413(3) 0.319(3) 0.035(4) Uani 1 1 d . . . . .
 H5 H 0.4059 0.6557 0.2253 0.042 Uiso 1 1 calc R . . . .
 C6 C 0.4681(4) 0.6319(3) 0.252(3) 0.028(3) Uani 1 1 d . . . . .
 H6 H 0.4859 0.6397 0.1148 0.033 Uiso 1 1 calc R . . . .
 C7 C 0.4873(4) 0.6104(3) 0.403(2) 0.026(3) Uani 1 1 d . . . . .
 C8 C 0.5356(4) 0.5955(3) 0.372(2) 0.024(3) Uani 1 1 d . . . . .
 C9A C 0.5636(6) 0.5343(3) 0.455(4) 0.025(4) Uiso 0.7 1 d D . P B 1
 H9AA H 0.5587 0.5402 0.2748 0.031 Uiso 0.7 1 calc R . P B 1
 H9AB H 0.5341 0.5250 0.5144 0.031 Uiso 0.7 1 calc R . P B 1
 C9B C 0.5672(18) 0.5294(4) 0.572(12) 0.033(12) Uiso 0.3 1 d D . P A 2
 H9BA H 0.5327 0.5244 0.5651 0.039 Uiso 0.3 1 calc R . P A 2
 H9BB H 0.5835 0.5183 0.7039 0.039 Uiso 0.3 1 calc R . P A 2
 C10A C 0.6081(5) 0.5148(3) 0.472(4) 0.025(4) Uiso 0.7 1 d D . P B 1
 H10A H 0.6123 0.5092 0.6559 0.029 Uiso 0.7 1 calc R . P B 1
 C10B C 0.5921(8) 0.5261(8) 0.297(7) 0.017(8) Uiso 0.3 1 d D . P A 2
 H10B H 0.5745 0.5383 0.1765 0.021 Uiso 0.3 1 calc R . P A 2
 C15A C 0.7049(4) 0.5556(4) 0.083(3) 0.035(4) Uiso 0.6945 1 d . . P B 1
 H15A H 0.7065 0.5675 -0.0593 0.042 Uiso 0.6945 1 calc R . P B 1
 C16A C 0.6598(3) 0.5447(3) 0.160(3) 0.023(4) Uiso 0.6945 1 d G . P B 1
 H16A H 0.6313 0.5494 0.0693 0.027 Uiso 0.6945 1 calc R . P B 1
 C11A C 0.6574(3) 0.5268(3) 0.372(3) 0.020(3) Uiso 0.6945 1 d DG . P B 1
 C12A C 0.7001(4) 0.5198(3) 0.508(2) 0.028(4) Uiso 0.6945 1 d G . P B 1
 H12A H 0.6984 0.5078 0.6497 0.034 Uiso 0.6945 1 calc R . P B 1
 C13A C 0.7451(3) 0.5306(3) 0.431(3) 0.036(4) Uiso 0.6945 1 d G . P B 1
 H13A H 0.7736 0.5259 0.5211 0.043 Uiso 0.6945 1 calc R . P B 1
 C14A C 0.7475(3) 0.5485(4) 0.218(4) 0.031(3) Uiso 0.6945 1 d G . P B 1
 C16B C 0.6638(9) 0.5519(7) 0.085(6) 0.023(4) Uiso 0.3055 1 d . . P A 2
 H16B H 0.6415 0.5597 -0.0320 0.027 Uiso 0.3055 1 calc R . P A 2
 C11B C 0.6474(6) 0.5335(6) 0.275(6) 0.020(3) Uiso 0.3055 1 d DG . P A 2
 C12B C 0.6806(9) 0.5219(6) 0.450(6) 0.028(4) Uiso 0.3055 1 d G . P A 2
 H12B H 0.6696 0.5096 0.5767 0.034 Uiso 0.3055 1 calc R . P A 2
 C13B C 0.7302(8) 0.5286(8) 0.436(7) 0.036(4) Uiso 0.3055 1 d G . P A 2
 H13B H 0.7525 0.5208 0.5528 0.043 Uiso 0.3055 1 calc R . P A 2
 C14B C 0.7466(7) 0.5470(9) 0.246(8) 0.031(3) Uiso 0.3055 1 d G . P A 2
 C15B C 0.7134(10) 0.5586(8) 0.071(7) 0.035(4) Uiso 0.3055 1 d G . P A 2
 H15B H 0.7244 0.5709 -0.0559 0.042 Uiso 0.3055 1 calc R . P A 2


_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
 I1A C10B 2.18(4) . ?
 I1B C10A 2.225(18) . ?
 Cl1A C14A 1.81(4) . ?
 Cl1B C14B 1.79(4) . ?
 O1 N1 1.378(13) . ?
 O1 C9A 1.476(11) . ?
 O1 C9B 1.449(13) . ?
 O2 C8 1.221(13) . ?
 O3 C1 1.215(15) . ?
 N1 C1 1.427(14) . ?
 N1 C8 1.411(16) . ?
 C1 C2 1.501(17) . ?
 C2 C3 1.410(15) . ?
 C2 C7 1.399(16) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.41(2) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.38(2) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.431(16) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.400(18) . ?
 C7 C8 1.512(16) . ?
 C9A H9AA 0.9700 . ?
 C9A H9AB 0.9700 . ?
 C9A C10A 1.54(2) . ?
 C9B H9BA 0.9700 . ?
 C9B H9BB 0.9700 . ?
 C9B C10B 1.56(7) . ?
 C10A H10A 0.9800 . ?
 C10A C11A 1.549(15) . ?
 C10B H10B 0.9800 . ?
 C10B C11B 1.551(18) . ?
 C15A H15A 0.9300 . ?
 C15A C16A 1.3900 . ?
 C15A C14A 1.3900 . ?
 C16A H16A 0.9300 . ?
 C16A C11A 1.3900 . ?
 C11A C12A 1.3900 . ?
 C12A H12A 0.9300 . ?
 C12A C13A 1.3900 . ?
 C13A H13A 0.9300 . ?
 C13A C14A 1.3900 . ?
 C16B H16B 0.9300 . ?
 C16B C11B 1.3900 . ?
 C16B C15B 1.3900 . ?
 C11B C12B 1.3900 . ?
 C12B H12B 0.9300 . ?
 C12B C13B 1.3900 . ?
 C13B H13B 0.9300 . ?
 C13B C14B 1.3900 . ?
 C14B C15B 1.3900 . ?
 C15B H15B 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
 N1 O1 C9A 105.8(10) . . ?
 N1 O1 C9B 120(2) . . ?
 O1 N1 C1 123.0(10) . . ?
 O1 N1 C8 123.0(9) . . ?
 C8 N1 C1 114.0(10) . . ?
 O3 C1 N1 123.9(11) . . ?
 O3 C1 C2 132.0(10) . . ?
 N1 C1 C2 104.0(10) . . ?
 C3 C2 C1 129.9(11) . . ?
 C7 C2 C1 109.0(9) . . ?
 C7 C2 C3 121.1(11) . . ?
 C2 C3 H3 121.5 . . ?
 C2 C3 C4 117.1(12) . . ?
 C4 C3 H3 121.5 . . ?
 C3 C4 H4 118.9 . . ?
 C5 C4 C3 122.1(11) . . ?
 C5 C4 H4 118.9 . . ?
 C4 C5 H5 119.6 . . ?
 C4 C5 C6 120.8(13) . . ?
 C6 C5 H5 119.6 . . ?
 C5 C6 H6 121.5 . . ?
 C7 C6 C5 116.9(12) . . ?
 C7 C6 H6 121.5 . . ?
 C2 C7 C6 121.9(10) . . ?
 C2 C7 C8 108.9(11) . . ?
 C6 C7 C8 129.1(11) . . ?
 O2 C8 N1 125.4(11) . . ?
 O2 C8 C7 130.7(12) . . ?
 N1 C8 C7 104.0(9) . . ?
 O1 C9A H9AA 110.0 . . ?
 O1 C9A H9AB 110.0 . . ?
 O1 C9A C10A 108.5(13) . . ?
 H9AA C9A H9AB 108.4 . . ?
 C10A C9A H9AA 110.0 . . ?
 C10A C9A H9AB 110.0 . . ?
 O1 C9B H9BA 111.3 . . ?
 O1 C9B H9BB 111.3 . . ?
 O1 C9B C10B 102(3) . . ?
 H9BA C9B H9BB 109.2 . . ?
 C10B C9B H9BA 111.3 . . ?
 C10B C9B H9BB 111.3 . . ?
 I1B C10A H10A 108.4 . . ?
 C9A C10A I1B 105.2(10) . . ?
 C9A C10A H10A 108.4 . . ?
 C9A C10A C11A 115.2(14) . . ?
 C11A C10A I1B 111.1(10) . . ?
 C11A C10A H10A 108.4 . . ?
 I1A C10B H10B 106.5 . . ?
 C9B C10B I1A 105.9(18) . . ?
 C9B C10B H10B 106.5 . . ?
 C11B C10B I1A 113(2) . . ?
 C11B C10B C9B 117(3) . . ?
 C11B C10B H10B 106.5 . . ?
 C16A C15A H15A 120.0 . . ?
 C16A C15A C14A 120.0 . . ?
 C14A C15A H15A 120.0 . . ?
 C15A C16A H16A 120.0 . . ?
 C11A C16A C15A 120.0 . . ?
 C11A C16A H16A 120.0 . . ?
 C16A C11A C10A 122.2(10) . . ?
 C16A C11A C12A 120.0 . . ?
 C12A C11A C10A 117.8(10) . . ?
 C11A C12A H12A 120.0 . . ?
 C13A C12A C11A 120.0 . . ?
 C13A C12A H12A 120.0 . . ?
 C12A C13A H13A 120.0 . . ?
 C12A C13A C14A 120.0 . . ?
 C14A C13A H13A 120.0 . . ?
 C15A C14A Cl1A 118.1(11) . . ?
 C13A C14A Cl1A 121.9(12) . . ?
 C13A C14A C15A 120.0 . . ?
 C11B C16B H16B 120.0 . . ?
 C11B C16B C15B 120.0 . . ?
 C15B C16B H16B 120.0 . . ?
 C16B C11B C10B 121(2) . . ?
 C12B C11B C10B 119(2) . . ?
 C12B C11B C16B 120.0 . . ?
 C11B C12B H12B 120.0 . . ?
 C11B C12B C13B 120.0 . . ?
 C13B C12B H12B 120.0 . . ?
 C12B C13B H13B 120.0 . . ?
 C14B C13B C12B 120.0 . . ?
 C14B C13B H13B 120.0 . . ?
 C13B C14B Cl1B 127(2) . . ?
 C13B C14B C15B 120.0 . . ?
 C15B C14B Cl1B 113(2) . . ?
 C16B C15B H15B 120.0 . . ?
 C14B C15B C16B 120.0 . . ?
 C14B C15B H15B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.52(5)
 2 0.48(5)

