data_2-Ethylimidazole@COF-300
_audit_creation_date               2025-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number       '2019/3'
_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           'C41 H26 N4, 0.5(C5 H8 N2)'
_chemical_formula_sum              'C51 H42 N8'
_chemical_formula_weight           766.92
_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' 0.0181 0.0091 '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'
 'N' 'N' 0.0311 0.0180 '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        'tetragonal'
_space_group_IT_number             82
_space_group_name_H-M_alt          'I -4'
_space_group_name_Hall             'I -4'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 'y, -x, -z'
 '-y, x, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'

_cell_length_a                     26.5843(17)
_cell_length_b                     26.5843(17)
_cell_length_c                     7.4767(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5284.0(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2847
_cell_measurement_temperature      293.00
_cell_measurement_theta_max        55.783
_cell_measurement_theta_min        4.705
_shelx_estimated_absorpt_T_max     0.54
_shelx_estimated_absorpt_T_min     0.21
_exptl_absorpt_coefficient_mu      0.454
_exptl_absorpt_correction_T_max    0.7524
_exptl_absorpt_correction_T_min    0.5118
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1597 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.6802.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      0.964
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               1616
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.13
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0705
_diffrn_reflns_av_unetI/netI       0.0805
_diffrn_reflns_Laue_measured_fraction_full  0.977
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         8
_diffrn_reflns_limit_l_min         -7
_diffrn_reflns_number              12929
_diffrn_reflns_point_group_measured_fraction_full  0.963
_diffrn_reflns_point_group_measured_fraction_max  0.962
_diffrn_reflns_theta_full          64.058
_diffrn_reflns_theta_max           64.058
_diffrn_reflns_theta_min           4.705
_diffrn_ambient_temperature        293.00
_diffrn_detector                   'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full  0.977
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE'
_diffrn_measurement_method         '0.60\ % \ w and 0.60\ % \ f scans'
_diffrn_radiation_collimation      '0.5 mm double- pinhole'
_diffrn_radiation_detector         'Bruker D8 VENTURE'
_diffrn_radiation_monochromator    'equatorially mounted graphite'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_radiation_xray_symbol      K-L~3~
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.815
_reflns_Friedel_fraction_full      0.945
_reflns_Friedel_fraction_max       0.944
_reflns_number_gt                  2528
_reflns_number_total               4240
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         'APEX4 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction          'SAINT V8.40B (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.404
_refine_diff_density_min           -0.299
_refine_diff_density_rms           0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     2(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       259
_refine_ls_number_reflns           4240
_refine_ls_number_restraints       191
_refine_ls_R_factor_all            0.1685
_refine_ls_R_factor_gt             0.1222
_refine_ls_restrained_S_all        1.005
_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)+(0.2000P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.3160
_refine_ls_wR_factor_ref           0.3557
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: -1(3)
 2(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C25-C24
 1.5 with sigma of 0.01
 C27-C26 = N27-C26 = N29-C27
 1.38 with sigma of 0.01
 C24-C23
 1.5 with sigma of 0.01
 C25-C23
 2.45 with sigma of 0.02
 N29-C23
 1.32 with sigma of 0.01
 N27-C24 \\sim N29-C24
 with sigma of 0.02
4. Restrained planarity
 N27, C23, N29, C27, C26, C24
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
C25 \\sim N27 \\sim C23 \\sim C26 \\sim C24 \\sim N29 \\sim C27: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.03 within 3.8A
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(N27) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(N29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
6. Others
 Fixed Sof: N27(0.25) H27(0.25) C23(0.25) N29(0.25) C27(0.25) H27A(0.25)
 C26(0.25) H26(0.25) C25(0.25) H25A(0.25) H25B(0.25) H25C(0.25) C24(0.25)
 H24A(0.25) H24B(0.25)
7.a Riding coordinates:
 C25(H25A,H25B,H25C)
7.b :
 N27(C23,N29,C27,C26)
7.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), N27(H27), C27(H27A), C26(H26)
;
_atom_sites_solution_hydrogens     mixed
_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
 N1 N 0.6695(3) 0.4979(3) -0.0176(11) 0.095(2) Uani 1 1 d . . . . .
 N2 N 0.8302(3) 0.4768(4) 0.7777(14) 0.106(3) Uani 1 1 d . . . . .
 C1 C 0.500000 0.500000 -0.500000 0.049(3) Uani 1 4 d S T P . .
 C2 C 0.5463(2) 0.5000(3) -0.3739(10) 0.0540(17) Uani 1 1 d . . . . .
 C3 C 0.5494(3) 0.4632(3) -0.2439(12) 0.073(2) Uani 1 1 d . . . . .
 H3 H 0.524107 0.439135 -0.236289 0.087 Uiso 1 1 calc R U . . .
 C4 C 0.5899(3) 0.4610(3) -0.1230(13) 0.080(2) Uani 1 1 d . . . . .
 H4 H 0.591688 0.435514 -0.038111 0.096 Uiso 1 1 calc R U . . .
 C5 C 0.6260(3) 0.4966(3) -0.1321(12) 0.073(2) Uani 1 1 d . . . . .
 C6 C 0.6235(3) 0.5342(4) -0.2589(13) 0.082(3) Uani 1 1 d . . . . .
 H6 H 0.648722 0.558316 -0.265061 0.098 Uiso 1 1 calc R U . . .
 C7 C 0.5831(3) 0.5360(3) -0.3781(12) 0.068(2) Uani 1 1 d . . . . .
 H7 H 0.581232 0.561929 -0.461210 0.081 Uiso 1 1 calc R U . . .
 C8 C 0.6663(4) 0.4809(5) 0.1373(17) 0.103(3) Uani 1 1 d . . . . .
 H8 H 0.635843 0.467514 0.175453 0.124 Uiso 1 1 calc R U . . .
 C9 C 0.7092(4) 0.4814(5) 0.2621(15) 0.101(3) Uani 1 1 d . U . . .
 C10 C 0.7005(5) 0.4704(6) 0.4378(14) 0.128(5) Uani 1 1 d . . . . .
 H10 H 0.668845 0.460830 0.478708 0.154 Uiso 1 1 calc R U . . .
 C11 C 0.7421(5) 0.4743(6) 0.5536(15) 0.128(5) Uani 1 1 d . . . . .
 H11 H 0.737141 0.467189 0.674107 0.154 Uiso 1 1 calc R U . . .
 C12 C 0.7886(4) 0.4878(5) 0.5006(16) 0.116(4) Uani 1 1 d . U . . .
 C13 C 0.7964(5) 0.5016(6) 0.3191(17) 0.130(4) Uani 1 1 d . U . . .
 H13 H 0.827598 0.513344 0.281069 0.156 Uiso 1 1 calc R U . . .
 C14 C 0.7572(4) 0.4972(6) 0.2010(17) 0.130(5) Uani 1 1 d . U . . .
 C15 C 0.8327(4) 0.4924(5) 0.6258(18) 0.113(4) Uani 1 1 d . . . . .
 H15 H 0.862199 0.507461 0.586009 0.136 Uiso 1 1 calc R U . . .
 C16 C 1.000000 0.500000 1.250000 0.051(3) Uani 1 4 d S T P . .
 C17 C 0.9544(2) 0.4925(3) 1.1248(11) 0.0557(17) Uani 1 1 d . . . . .
 C18 C 0.9229(3) 0.4516(3) 1.1287(12) 0.069(2) Uani 1 1 d . . . . .
 H18 H 0.928523 0.426177 1.211590 0.083 Uiso 1 1 calc R U . . .
 C19 C 0.8829(3) 0.4477(4) 1.0120(13) 0.084(2) Uani 1 1 d . . . . .
 H19 H 0.861311 0.420287 1.020700 0.100 Uiso 1 1 calc R U . . .
 C20 C 0.8744(3) 0.4830(4) 0.8853(13) 0.077(2) Uani 1 1 d . . . . .
 C21 C 0.9053(3) 0.5232(3) 0.8773(13) 0.080(2) Uani 1 1 d . . . . .
 H21 H 0.899661 0.547844 0.791552 0.096 Uiso 1 1 calc R U . . .
 C22 C 0.9453(3) 0.5283(3) 0.9944(11) 0.068(2) Uani 1 1 d . . . . .
 H22 H 0.966345 0.556200 0.985325 0.081 Uiso 1 1 calc R U . . .
 N27 N 0.8551(14) 0.3093(15) 0.799(4) 0.168(9) Uani 0.25 1 d DG U P . .
 H27 H 0.838143 0.325554 0.878077 0.201 Uiso 0.25 1 calc R U P . .
 C23 C 0.8543(11) 0.3176(10) 0.619(4) 0.169(9) Uani 0.25 1 d DG U P . .
 N29 N 0.8863(14) 0.2841(14) 0.541(4) 0.168(9) Uani 0.25 1 d DG U P . .
 C27 C 0.9068(13) 0.2551(13) 0.672(6) 0.168(9) Uani 0.25 1 d DG U P . .
 H27A H 0.929981 0.229308 0.655814 0.202 Uiso 0.25 1 calc R U P . .
 C26 C 0.8876(15) 0.2707(15) 0.832(5) 0.167(9) Uani 0.25 1 d DG U P . .
 H26 H 0.895231 0.257300 0.943450 0.201 Uiso 0.25 1 calc R U P . .
 C25 C 0.792(2) 0.333(2) 0.381(8) 0.171(13) Uani 0.25 1 d D U P . .
 H25A H 0.793494 0.297067 0.391087 0.257 Uiso 0.25 1 d R U P . .
 H25B H 0.757464 0.343757 0.389627 0.257 Uiso 0.25 1 d R U P . .
 H25C H 0.805334 0.343147 0.267167 0.257 Uiso 0.25 1 d R U P . .
 C24 C 0.8236(19) 0.3568(14) 0.524(6) 0.169(9) Uani 0.25 1 d D U P . .
 H24A H 0.802086 0.373908 0.609180 0.203 Uiso 0.25 1 calc R U P . .
 H24B H 0.845836 0.381514 0.470664 0.203 Uiso 0.25 1 calc R U P . .


_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
 N1 C5 1.439(11) . ?
 N1 C8 1.246(15) . ?
 N2 C15 1.211(15) . ?
 N2 C20 1.434(12) . ?
 C1 C2 1.551(7) 3_564 ?
 C1 C2 1.551(7) 4_654 ?
 C1 C2 1.551(7) . ?
 C1 C2 1.551(7) 2_665 ?
 C2 C3 1.383(11) . ?
 C2 C7 1.368(10) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.406(12) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.351(12) . ?
 C5 C6 1.378(13) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.395(12) . ?
 C7 H7 0.9300 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.473(14) . ?
 C9 C10 1.366(15) . ?
 C9 C14 1.418(17) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.409(15) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.348(17) . ?
 C12 C13 1.421(17) . ?
 C12 C15 1.503(14) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.373(16) . ?
 C15 H15 0.9300 . ?
 C16 C17 1.544(7) 2_765 ?
 C16 C17 1.544(7) . ?
 C16 C17 1.544(7) 8_647 ?
 C16 C17 1.544(7) 7_567 ?
 C17 C18 1.373(10) . ?
 C17 C22 1.384(11) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.379(11) . ?
 C19 H19 0.9300 . ?
 C19 C20 1.351(12) . ?
 C20 C21 1.349(12) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.384(12) . ?
 C22 H22 0.9300 . ?
 N27 H27 0.8600 . ?
 N27 C23 1.362(7) . ?
 N27 C26 1.363(7) . ?
 C23 N29 1.364(7) . ?
 C23 C24 1.503(14) . ?
 N29 C27 1.362(7) . ?
 C27 H27A 0.9300 . ?
 C27 C26 1.363(7) . ?
 C26 H26 0.9300 . ?
 C25 H25A 0.9601 . ?
 C25 H25B 0.9603 . ?
 C25 H25C 0.9600 . ?
 C25 C24 1.502(14) . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?

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
 C8 N1 C5 119.3(9) . . ?
 C15 N2 C20 116.2(10) . . ?
 C2 C1 C2 111.7(3) 3_564 . ?
 C2 C1 C2 111.7(3) 4_654 . ?
 C2 C1 C2 111.7(3) 3_564 2_665 ?
 C2 C1 C2 111.7(3) 4_654 2_665 ?
 C2 C1 C2 105.1(5) 2_665 . ?
 C2 C1 C2 105.1(5) 3_564 4_654 ?
 C3 C2 C1 118.3(5) . . ?
 C7 C2 C1 123.7(6) . . ?
 C7 C2 C3 117.9(7) . . ?
 C2 C3 H3 119.1 . . ?
 C2 C3 C4 121.8(7) . . ?
 C4 C3 H3 119.1 . . ?
 C3 C4 H4 120.6 . . ?
 C5 C4 C3 118.9(8) . . ?
 C5 C4 H4 120.6 . . ?
 C4 C5 N1 123.9(8) . . ?
 C4 C5 C6 120.5(8) . . ?
 C6 C5 N1 115.6(8) . . ?
 C5 C6 H6 119.9 . . ?
 C5 C6 C7 120.2(7) . . ?
 C7 C6 H6 119.9 . . ?
 C2 C7 C6 120.7(8) . . ?
 C2 C7 H7 119.6 . . ?
 C6 C7 H7 119.6 . . ?
 N1 C8 H8 118.9 . . ?
 N1 C8 C9 122.2(10) . . ?
 C9 C8 H8 118.9 . . ?
 C10 C9 C8 118.4(10) . . ?
 C10 C9 C14 121.7(10) . . ?
 C14 C9 C8 119.6(10) . . ?
 C9 C10 H10 121.9 . . ?
 C9 C10 C11 116.2(12) . . ?
 C11 C10 H10 121.9 . . ?
 C10 C11 H11 118.0 . . ?
 C12 C11 C10 124.1(11) . . ?
 C12 C11 H11 118.0 . . ?
 C11 C12 C13 118.9(10) . . ?
 C11 C12 C15 123.6(11) . . ?
 C13 C12 C15 117.4(11) . . ?
 C12 C13 H13 120.6 . . ?
 C14 C13 C12 118.8(12) . . ?
 C14 C13 H13 120.6 . . ?
 C13 C14 C9 120.1(12) . . ?
 N2 C15 C12 120.9(11) . . ?
 N2 C15 H15 119.6 . . ?
 C12 C15 H15 119.6 . . ?
 C17 C16 C17 111.6(3) 2_765 8_647 ?
 C17 C16 C17 111.6(3) 8_647 . ?
 C17 C16 C17 111.6(3) 7_567 . ?
 C17 C16 C17 111.6(3) 7_567 2_765 ?
 C17 C16 C17 105.3(5) 7_567 8_647 ?
 C17 C16 C17 105.3(5) 2_765 . ?
 C18 C17 C16 124.7(6) . . ?
 C18 C17 C22 116.9(7) . . ?
 C22 C17 C16 118.4(5) . . ?
 C17 C18 H18 119.4 . . ?
 C17 C18 C19 121.2(8) . . ?
 C19 C18 H18 119.4 . . ?
 C18 C19 H19 119.4 . . ?
 C20 C19 C18 121.3(8) . . ?
 C20 C19 H19 119.4 . . ?
 C19 C20 N2 116.8(9) . . ?
 C19 C20 C21 118.6(8) . . ?
 C21 C20 N2 124.4(9) . . ?
 C20 C21 H21 119.4 . . ?
 C20 C21 C22 121.3(8) . . ?
 C22 C21 H21 119.4 . . ?
 C17 C22 H22 119.6 . . ?
 C21 C22 C17 120.7(7) . . ?
 C21 C22 H22 119.6 . . ?
 C23 N27 H27 126.0 . . ?
 C23 N27 C26 108.0 . . ?
 C26 N27 H27 126.0 . . ?
 N27 C23 N29 108.0 . . ?
 N27 C23 C24 126.1(12) . . ?
 N29 C23 C24 125.9(12) . . ?
 C27 N29 C23 108.0 . . ?
 N29 C27 H27A 126.0 . . ?
 N29 C27 C26 108.0 . . ?
 C26 C27 H27A 126.0 . . ?
 N27 C26 C27 108.0 . . ?
 N27 C26 H26 126.0 . . ?
 C27 C26 H26 126.0 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C24 C25 H25A 109.6 . . ?
 C24 C25 H25B 111.1 . . ?
 C24 C25 H25C 107.7 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C25 C24 C23 110.6(19) . . ?
 C25 C24 H24A 109.5 . . ?
 C25 C24 H24B 109.5 . . ?
 H24A C24 H24B 108.1 . . ?

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 C5 C6 C7 179.3(8) . . . . ?
 N1 C8 C9 C10 168.7(13) . . . . ?
 N1 C8 C9 C14 -6.0(18) . . . . ?
 N2 C20 C21 C22 175.1(9) . . . . ?
 C1 C2 C3 C4 -179.1(7) . . . . ?
 C1 C2 C7 C6 179.1(7) . . . . ?
 C2 C1 C2 C3 -67.7(5) 3_564 . . . ?
 C2 C1 C2 C3 53.6(6) 2_665 . . . ?
 C2 C1 C2 C3 174.9(7) 4_654 . . . ?
 C2 C1 C2 C7 115.7(8) 3_564 . . . ?
 C2 C1 C2 C7 -123.0(8) 2_665 . . . ?
 C2 C1 C2 C7 -1.7(7) 4_654 . . . ?
 C2 C3 C4 C5 1.4(14) . . . . ?
 C3 C2 C7 C6 2.4(12) . . . . ?
 C3 C4 C5 N1 -179.0(9) . . . . ?
 C3 C4 C5 C6 -0.5(14) . . . . ?
 C4 C5 C6 C7 0.7(13) . . . . ?
 C5 N1 C8 C9 -179.5(9) . . . . ?
 C5 C6 C7 C2 -1.7(13) . . . . ?
 C7 C2 C3 C4 -2.3(12) . . . . ?
 C8 N1 C5 C4 -30.6(15) . . . . ?
 C8 N1 C5 C6 150.9(10) . . . . ?
 C8 C9 C10 C11 -176.2(12) . . . . ?
 C8 C9 C14 C13 174.9(13) . . . . ?
 C9 C10 C11 C12 0(2) . . . . ?
 C10 C9 C14 C13 0(2) . . . . ?
 C10 C11 C12 C13 3(2) . . . . ?
 C10 C11 C12 C15 179.4(13) . . . . ?
 C11 C12 C13 C14 -5(2) . . . . ?
 C11 C12 C15 N2 11(2) . . . . ?
 C12 C13 C14 C9 3(2) . . . . ?
 C13 C12 C15 N2 -172.8(13) . . . . ?
 C14 C9 C10 C11 -2(2) . . . . ?
 C15 N2 C20 C19 -149.1(11) . . . . ?
 C15 N2 C20 C21 36.4(15) . . . . ?
 C15 C12 C13 C14 179.2(12) . . . . ?
 C16 C17 C18 C19 -180.0(7) . . . . ?
 C16 C17 C22 C21 179.3(7) . . . . ?
 C17 C16 C17 C18 2.8(7) 8_647 . . . ?
 C17 C16 C17 C18 -114.7(9) 7_567 . . . ?
 C17 C16 C17 C18 124.1(8) 2_765 . . . ?
 C17 C16 C17 C22 -174.7(7) 8_647 . . . ?
 C17 C16 C17 C22 -53.5(6) 2_765 . . . ?
 C17 C16 C17 C22 67.7(5) 7_567 . . . ?
 C17 C18 C19 C20 2.5(13) . . . . ?
 C18 C17 C22 C21 1.5(12) . . . . ?
 C18 C19 C20 N2 -176.4(9) . . . . ?
 C18 C19 C20 C21 -1.6(14) . . . . ?
 C19 C20 C21 C22 0.7(14) . . . . ?
 C20 N2 C15 C12 179.7(10) . . . . ?
 C20 C21 C22 C17 -0.7(14) . . . . ?
 C22 C17 C18 C19 -2.4(12) . . . . ?
 N27 C23 N29 C27 0.0 . . . . ?
 N27 C23 C24 C25 -125(4) . . . . ?
 C23 N27 C26 C27 0.1 . . . . ?
 C23 N29 C27 C26 0.0 . . . . ?
 N29 C23 C24 C25 55(4) . . . . ?
 N29 C27 C26 N27 -0.1 . . . . ?
 C26 N27 C23 N29 0.0 . . . . ?
 C26 N27 C23 C24 -179.9(4) . . . . ?
 C24 C23 N29 C27 179.9(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 -1(3)
 2 2(3)

