data_a
_audit_creation_date               2023-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C29 H30 Cl2 N Rh'
_chemical_formula_sum              'C29 H30 Cl2 N Rh'
_chemical_formula_weight           566.35
_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' 0.0033 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'
 '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'
 'Rh' 'Rh' -1.1178 0.9187
 '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                     7.7412(5)
_cell_length_b                     15.9286(16)
_cell_length_c                     26.521(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3270.2(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4450
_cell_measurement_temperature      297..15
_cell_measurement_theta_max        23.367
_cell_measurement_theta_min        2.558
_shelx_estimated_absorpt_T_max     0.873
_shelx_estimated_absorpt_T_min     0.861
_exptl_absorpt_coefficient_mu      0.699
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6184
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0771 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.8294. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.150
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1160
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0830
_diffrn_reflns_av_unetI/netI       0.0718
_diffrn_reflns_Laue_measured_fraction_full  0.968
_diffrn_reflns_Laue_measured_fraction_max  0.966
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              20855
_diffrn_reflns_point_group_measured_fraction_full  0.967
_diffrn_reflns_point_group_measured_fraction_max  0.965
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.498
_diffrn_reflns_theta_min           2.741
_diffrn_ambient_temperature        297.15
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.968
_diffrn_measured_fraction_theta_max  0.966
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.757
_reflns_Friedel_fraction_full      0.966
_reflns_Friedel_fraction_max       0.964
_reflns_number_gt                  4478
_reflns_number_total               5886
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           2.160
_refine_diff_density_min           -0.543
_refine_diff_density_rms           0.150
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.11(10)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       284
_refine_ls_number_reflns           5886
_refine_ls_number_restraints       96
_refine_ls_R_factor_all            0.0954
_refine_ls_R_factor_gt             0.0713
_refine_ls_restrained_S_all        1.067
_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)+(0.1463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1984
_refine_ls_wR_factor_ref           0.2187
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(10)
 0.11(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C6 \\sim C9 \\sim C8 \\sim C7
\\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C18(H18)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C22(H22), C12(H12), C15(H15), C14(H14), C28(H28),
 C25(H25), C26(H26), C23(H23), C27(H27)
4.c Fitted pentagon refined as free rotating group:
 C2(C3,C4,C5,C1)
4.d Fitted hexagon refined as free rotating group:
 C13(C12,C11,C16,C15,C14)
4.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_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
 Rh1 Rh -0.36854(11) -0.83008(5) -0.27440(4) 0.0361(3) Uani 1 1 d . . . . .
 Cl1 Cl -0.0945(4) -0.8964(2) -0.25772(14) 0.0513(9) Uani 1 1 d . . . . .
 Cl2 Cl -0.1629(7) -0.6339(3) -0.10031(16) 0.0811(14) Uani 1 1 d . . . . .
 N1 N -0.2541(12) -0.7612(6) -0.3341(4) 0.035(2) Uani 1 1 d . . . . .
 C17 C -0.1799(14) -0.6948(7) -0.3203(5) 0.034(3) Uani 1 1 d . . . . .
 H17 H -0.125069 -0.660486 -0.343763 0.041 Uiso 1 1 calc R . . . .
 C29 C -0.2612(19) -0.6582(10) -0.4417(5) 0.052(3) Uani 1 1 d . U . . .
 C19 C -0.162(2) -0.8793(8) -0.3878(6) 0.053(4) Uani 1 1 d . . . . .
 H19A H -0.043292 -0.875052 -0.377599 0.080 Uiso 1 1 calc GR . . . .
 H19B H -0.167931 -0.902273 -0.421224 0.080 Uiso 1 1 calc GR . . . .
 H19C H -0.222929 -0.915245 -0.364872 0.080 Uiso 1 1 calc GR . . . .
 C21 C -0.001(2) -0.7386(10) -0.4422(5) 0.052(4) Uani 1 1 d . . . . .
 H21 H 0.062755 -0.783903 -0.430313 0.063 Uiso 1 1 calc R . . . .
 C18 C -0.2451(17) -0.7911(8) -0.3874(5) 0.044(3) Uani 1 1 d . . . . .
 H18 H -0.365057 -0.799256 -0.398152 0.052 Uiso 1 1 calc R . . . .
 C7 C -0.737(2) -0.7527(11) -0.3145(7) 0.068(4) Uani 1 1 d . U . . .
 H7A H -0.699785 -0.700941 -0.299468 0.102 Uiso 1 1 calc GR . . . .
 H7B H -0.859548 -0.758587 -0.310454 0.102 Uiso 1 1 calc GR . . . .
 H7C H -0.708991 -0.752334 -0.349807 0.102 Uiso 1 1 calc GR . . . .
 C2 C -0.5902(12) -0.8986(6) -0.3133(3) 0.044(3) Uani 1 1 d . U . . .
 C3 C -0.5187(12) -0.9511(4) -0.2754(4) 0.058(3) Uani 1 1 d G U . . .
 C4 C -0.5329(13) -0.9086(6) -0.2285(3) 0.060(3) Uani 1 1 d G U . . .
 C5 C -0.6131(12) -0.8298(6) -0.2374(3) 0.051(3) Uani 1 1 d G U . . .
 C1 C -0.6485(11) -0.8236(5) -0.2898(3) 0.047(3) Uani 1 1 d G U . . .
 C20 C -0.1662(15) -0.7318(8) -0.4252(5) 0.039(3) Uani 1 1 d . . . . .
 C22 C 0.080(2) -0.6858(10) -0.4750(7) 0.066(4) Uani 1 1 d . . . . .
 H22 H 0.193301 -0.695415 -0.485223 0.079 Uiso 1 1 calc R . . . .
 C24 C -0.187(2) -0.6065(10) -0.4798(6) 0.062(3) Uani 1 1 d . U . . .
 C13 C -0.1741(12) -0.6490(5) -0.1652(2) 0.049(3) Uani 1 1 d . . . . .
 C12 C -0.2600(11) -0.7179(5) -0.1853(2) 0.050(3) Uani 1 1 d G . . . .
 H12 H -0.315156 -0.755890 -0.164101 0.060 Uiso 1 1 calc R . . . .
 C11 C -0.2636(10) -0.7301(4) -0.2372(3) 0.037(3) Uani 1 1 d G . . . .
 C16 C -0.1812(11) -0.6733(5) -0.2690(2) 0.043(3) Uani 1 1 d G . . . .
 C15 C -0.0953(11) -0.6044(5) -0.2488(3) 0.050(3) Uani 1 1 d G . . . .
 H15 H -0.040199 -0.566474 -0.270053 0.060 Uiso 1 1 calc R . . . .
 C14 C -0.0918(11) -0.5923(4) -0.1969(3) 0.054(4) Uani 1 1 d G . . . .
 H14 H -0.034271 -0.546199 -0.183445 0.065 Uiso 1 1 calc R . . . .
 C9 C -0.440(2) -1.0364(9) -0.2831(9) 0.079(5) Uani 1 1 d . U . . .
 H9A H -0.448816 -1.051933 -0.317946 0.119 Uiso 1 1 calc GR . . . .
 H9B H -0.499402 -1.076839 -0.262699 0.119 Uiso 1 1 calc GR . . . .
 H9C H -0.320043 -1.034830 -0.273497 0.119 Uiso 1 1 calc GR . . . .
 C28 C -0.429(2) -0.6412(12) -0.4282(7) 0.071(4) Uani 1 1 d . U . . .
 H28 H -0.481816 -0.678487 -0.406118 0.085 Uiso 1 1 calc R . . . .
 C8 C -0.623(2) -0.9218(11) -0.3670(7) 0.069(4) Uani 1 1 d . U . . .
 H8A H -0.584681 -0.877081 -0.388565 0.104 Uiso 1 1 calc GR . . . .
 H8B H -0.744119 -0.931058 -0.371913 0.104 Uiso 1 1 calc GR . . . .
 H8C H -0.560397 -0.972139 -0.374989 0.104 Uiso 1 1 calc GR . . . .
 C25 C -0.280(3) -0.5425(13) -0.4990(8) 0.082(4) Uani 1 1 d . U . . .
 H25 H -0.234606 -0.510997 -0.525382 0.098 Uiso 1 1 calc R . . . .
 C6 C -0.685(2) -0.7715(12) -0.1966(7) 0.077(5) Uani 1 1 d . U . . .
 H6A H -0.625453 -0.781703 -0.165359 0.115 Uiso 1 1 calc GR . . . .
 H6B H -0.805917 -0.781985 -0.192180 0.115 Uiso 1 1 calc GR . . . .
 H6C H -0.667724 -0.714121 -0.206521 0.115 Uiso 1 1 calc GR . . . .
 C26 C -0.446(3) -0.5222(13) -0.4798(8) 0.085(4) Uani 1 1 d . U . . .
 H26 H -0.501904 -0.474030 -0.490899 0.102 Uiso 1 1 calc R . . . .
 C23 C -0.006(2) -0.6224(12) -0.4911(7) 0.074(5) Uani 1 1 d . . . . .
 H23 H 0.051835 -0.583896 -0.511375 0.088 Uiso 1 1 calc R . . . .
 C10 C -0.487(3) -0.9447(13) -0.1793(7) 0.082(5) Uani 1 1 d . U . . .
 H10A H -0.368917 -0.963058 -0.179926 0.123 Uiso 1 1 calc GR . . . .
 H10B H -0.560919 -0.991584 -0.172201 0.123 Uiso 1 1 calc GR . . . .
 H10C H -0.501122 -0.902844 -0.153524 0.123 Uiso 1 1 calc GR . . . .
 C27 C -0.525(3) -0.5737(13) -0.4445(8) 0.081(4) Uani 1 1 d . U . . .
 H27 H -0.635479 -0.563227 -0.432549 0.097 Uiso 1 1 calc R . . . .


_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
 Rh1 Cl1 2.411(3) . ?
 Rh1 N1 2.120(10) . ?
 Rh1 C2 2.280(8) . ?
 Rh1 C3 2.251(9) . ?
 Rh1 C4 2.160(10) . ?
 Rh1 C5 2.132(9) . ?
 Rh1 C1 2.208(8) . ?
 Rh1 C11 2.042(5) . ?
 Cl2 C13 1.740(7) . ?
 N1 C17 1.258(15) . ?
 N1 C18 1.495(18) . ?
 C17 C16 1.404(13) . ?
 C29 C20 1.452(19) . ?
 C29 C24 1.42(2) . ?
 C29 C28 1.37(2) . ?
 C19 C18 1.544(18) . ?
 C21 C20 1.360(19) . ?
 C21 C22 1.36(2) . ?
 C18 C20 1.507(18) . ?
 C7 C1 1.475(17) . ?
 C2 C3 1.4200 . ?
 C2 C1 1.4200 . ?
 C2 C8 1.493(18) . ?
 C3 C4 1.4200 . ?
 C3 C9 1.504(18) . ?
 C4 C5 1.4200 . ?
 C4 C10 1.469(19) . ?
 C5 C1 1.4200 . ?
 C5 C6 1.531(18) . ?
 C22 C23 1.28(2) . ?
 C24 C25 1.35(2) . ?
 C24 C23 1.46(2) . ?
 C13 C12 1.3900 . ?
 C13 C14 1.3900 . ?
 C12 C11 1.3900 . ?
 C11 C16 1.3900 . ?
 C16 C15 1.3900 . ?
 C15 C14 1.3900 . ?
 C28 C27 1.38(2) . ?
 C25 C26 1.42(3) . ?
 C26 C27 1.39(3) . ?

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 Rh1 Cl1 89.8(3) . . ?
 N1 Rh1 C2 103.0(4) . . ?
 N1 Rh1 C3 130.6(4) . . ?
 N1 Rh1 C4 165.2(3) . . ?
 N1 Rh1 C5 135.5(4) . . ?
 N1 Rh1 C1 104.4(3) . . ?
 C2 Rh1 Cl1 122.4(2) . . ?
 C3 Rh1 Cl1 94.7(2) . . ?
 C3 Rh1 C2 36.52(12) . . ?
 C4 Rh1 Cl1 99.3(2) . . ?
 C4 Rh1 C2 62.26(16) . . ?
 C4 Rh1 C3 37.48(14) . . ?
 C4 Rh1 C1 63.46(17) . . ?
 C5 Rh1 Cl1 134.2(3) . . ?
 C5 Rh1 C2 62.66(16) . . ?
 C5 Rh1 C3 63.15(18) . . ?
 C5 Rh1 C4 38.63(16) . . ?
 C5 Rh1 C1 38.14(14) . . ?
 C1 Rh1 Cl1 156.7(2) . . ?
 C1 Rh1 C2 36.85(12) . . ?
 C1 Rh1 C3 62.02(16) . . ?
 C11 Rh1 Cl1 84.4(3) . . ?
 C11 Rh1 N1 77.9(3) . . ?
 C11 Rh1 C2 153.0(3) . . ?
 C11 Rh1 C3 151.5(4) . . ?
 C11 Rh1 C4 114.5(3) . . ?
 C11 Rh1 C5 97.5(3) . . ?
 C11 Rh1 C1 116.3(3) . . ?
 C17 N1 Rh1 114.2(8) . . ?
 C17 N1 C18 121.4(11) . . ?
 C18 N1 Rh1 124.1(8) . . ?
 N1 C17 C16 118.8(10) . . ?
 C24 C29 C20 118.6(13) . . ?
 C28 C29 C20 124.0(15) . . ?
 C28 C29 C24 116.8(16) . . ?
 C20 C21 C22 126.6(15) . . ?
 N1 C18 C19 108.4(11) . . ?
 N1 C18 C20 116.6(10) . . ?
 C20 C18 C19 113.4(11) . . ?
 C3 C2 Rh1 70.6(3) . . ?
 C3 C2 C1 108.0 . . ?
 C3 C2 C8 126.5(9) . . ?
 C1 C2 Rh1 68.8(3) . . ?
 C1 C2 C8 125.0(9) . . ?
 C8 C2 Rh1 132.6(9) . . ?
 C2 C3 Rh1 72.8(3) . . ?
 C2 C3 C4 108.0 . . ?
 C2 C3 C9 126.5(11) . . ?
 C4 C3 Rh1 67.8(4) . . ?
 C4 C3 C9 125.5(11) . . ?
 C9 C3 Rh1 124.4(8) . . ?
 C3 C4 Rh1 74.7(4) . . ?
 C3 C4 C10 125.0(12) . . ?
 C5 C4 Rh1 69.6(3) . . ?
 C5 C4 C3 108.0 . . ?
 C5 C4 C10 126.8(12) . . ?
 C10 C4 Rh1 125.8(10) . . ?
 C4 C5 Rh1 71.7(3) . . ?
 C4 C5 C6 125.3(10) . . ?
 C1 C5 Rh1 73.8(4) . . ?
 C1 C5 C4 108.0 . . ?
 C1 C5 C6 125.4(10) . . ?
 C6 C5 Rh1 130.4(9) . . ?
 C7 C1 Rh1 125.0(8) . . ?
 C2 C1 Rh1 74.3(3) . . ?
 C2 C1 C7 126.6(9) . . ?
 C5 C1 Rh1 68.0(4) . . ?
 C5 C1 C7 125.4(9) . . ?
 C5 C1 C2 108.0 . . ?
 C29 C20 C18 120.2(11) . . ?
 C21 C20 C29 116.1(13) . . ?
 C21 C20 C18 123.5(12) . . ?
 C23 C22 C21 117.3(16) . . ?
 C29 C24 C23 115.5(15) . . ?
 C25 C24 C29 119.5(17) . . ?
 C25 C24 C23 124.6(17) . . ?
 C12 C13 Cl2 120.9(5) . . ?
 C12 C13 C14 120.0 . . ?
 C14 C13 Cl2 119.1(5) . . ?
 C13 C12 C11 120.0 . . ?
 C12 C11 Rh1 126.5(4) . . ?
 C16 C11 Rh1 113.4(4) . . ?
 C16 C11 C12 120.0 . . ?
 C11 C16 C17 115.6(7) . . ?
 C15 C16 C17 124.2(7) . . ?
 C15 C16 C11 120.0 . . ?
 C16 C15 C14 120.0 . . ?
 C15 C14 C13 120.0 . . ?
 C29 C28 C27 125.6(19) . . ?
 C24 C25 C26 121(2) . . ?
 C27 C26 C25 120.5(19) . . ?
 C22 C23 C24 124.6(17) . . ?
 C28 C27 C26 116(2) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.395 0.250 0.000 373.8 76.8 ?
 2 -0.324 0.750 0.500 373.8 77.1 ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.89(10)
 2 0.11(10)

