data_AB1701
_audit_creation_date               2024-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kleemiss, F., Dolomanov, O.V., Bodensteiner, M., Peyerimhoff, N., Midgley, L.,
Bourhis, L.J., Genoni, A., Malaspina, L.A., Jayatilaka, D., Spencer, J.L.,
White, F., Grundkoetter-Stock, B., Steinhauer, S., Lentz, D., Puschmann, H.,
Grabowsky, S. (2021), Chem. Sci., 12, 1675-1692.
;
_chemical_formula_moiety           'C21 H22 N2'
_chemical_formula_sum              'C21 H22 N2'
_chemical_formula_weight           302.422
_chemical_oxdiff_formula           'C21 H22 N2'
_chemical_oxdiff_usercomment       JAT205
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x+1/2,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number        14
_cell_length_a                     8.4669(4)
_cell_length_b                     8.8098(4)
_cell_length_c                     20.8081(9)
_cell_angle_alpha                  90
_cell_angle_beta                   91.110(4)
_cell_angle_gamma                  90
_cell_volume                       1551.81(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2023
_cell_measurement_temperature      173.05(10)
_cell_measurement_theta_max        27.5560
_cell_measurement_theta_min        3.0520
_exptl_absorpt_coefficient_mu      0.076
_exptl_absorpt_correction_T_max    0.977
_exptl_absorpt_correction_T_min    0.971
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              'pale yellow'
_exptl_crystal_colour_modifier     pale
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.294
_exptl_crystal_description         blocks
_exptl_crystal_F_000               648.341
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 0 -1 0.1797
 -1 0 1 0.2167
 0 -3 -5 0.2046
 -1 2 5 0.1820
 0 2 -5 0.2029
 -11 2 -7 0.2575
 5 -8 18 0.2000
 3 4 27 0.2128
 7 8 12 0.3109
 -1 10 -17 0.2085
 -9 -3 -16 0.2710

_exptl_crystal_size_max            0.543
_exptl_crystal_size_mid            0.49
_exptl_crystal_size_min            0.396
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 1.0002 -0.0005 -0.9999 -0.0879 -0.0143 -0.0118
 -1.0002 0.0005 0.9999 0.0879 0.0143 0.0118
 -0.0007 -3.0005 -4.9997 -0.1168 0.2568 0.0891
 -0.9999 2.0008 4.9997 0.1749 -0.1726 -0.0339
 0.0024 2.0003 -4.9996 -0.0363 0.0252 -0.2301
 -10.9972 2.0053 -6.9998 0.7529 0.4892 -0.3665
 4.9909 -8.0034 17.9988 -0.2534 -0.2430 0.9228
 2.9963 3.9993 26.9984 0.2115 -0.9353 0.3239
 7.0023 7.9980 11.9996 -0.2265 -0.9187 -0.2041
 -0.9898 10.0019 -16.9987 0.0024 -0.0248 -0.9953
 -8.9983 -2.9964 -15.9993 0.4007 0.8571 -0.2143

_diffrn_reflns_av_R_equivalents    0.0185
_diffrn_reflns_av_unetI/netI       0.0374
_diffrn_reflns_Laue_measured_fraction_full  0.9868
_diffrn_reflns_Laue_measured_fraction_max  0.8224
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              5350
_diffrn_reflns_point_group_measured_fraction_full  0.9868
_diffrn_reflns_point_group_measured_fraction_max  0.8224
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           28.07
_diffrn_reflns_theta_min           2.62
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        173.05(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0382
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.9868
_diffrn_measured_fraction_theta_max  0.8224
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00    1.00    --   14.43  57.00 -90.00   84
  2  ω    -52.00  32.00   1.00    1.00    --   14.43 -37.00 120.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0742248000
_diffrn_orient_matrix_UB_12        0.0161405000
_diffrn_orient_matrix_UB_13        0.0136805000
_diffrn_orient_matrix_UB_21        -0.0379166000
_diffrn_orient_matrix_UB_22        -0.0463013000
_diffrn_orient_matrix_UB_23        -0.0235771000
_diffrn_orient_matrix_UB_31        0.0086402000
_diffrn_orient_matrix_UB_32        -0.0638285000
_diffrn_orient_matrix_UB_33        0.0204917000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                9
_reflns_limit_h_min                -11
_reflns_limit_k_max                11
_reflns_limit_k_min                0
_reflns_limit_l_max                27
_reflns_limit_l_min                -9
_reflns_number_gt                  2549
_reflns_number_total               3097
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.1903
_refine_diff_density_min           -0.1619
_refine_diff_density_rms           0.0414
_refine_ls_d_res_high              0.7552
_refine_ls_d_res_low               7.7885
_refine_ls_goodness_of_fit_ref     0.9781
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       406
_refine_ls_number_reflns           3097
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0391
_refine_ls_R_factor_gt             0.0276
_refine_ls_restrained_S_all        0.9781
_refine_ls_shift/su_max            -0.0004
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0398
_refine_ls_wR_factor_ref           0.0438
_olex2_refinement_description
;
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         wB97X-V
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-12-13_09-43-51
;
_atom_sites_solution_primary       iterative
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_refinement_flags_posn
 N1 N 0.54776(8) 0.33960(8) 0.14531(3) 0.01996(18) Uani 1.000000 .
 C2 C 0.43403(10) 0.25562(10) 0.11227(4) 0.0193(2) Uani 1.000000 .
 C3 C 0.28398(11) 0.31579(12) 0.09762(4) 0.0237(2) Uani 1.000000 .
 H3 H 0.2571(10) 0.4292(11) 0.1094(5) 0.045(3) Uani 1.000000 .
 C4 C 0.16972(12) 0.22726(12) 0.06626(5) 0.0290(2) Uani 1.000000 .
 H4 H 0.0528(11) 0.2788(12) 0.0553(5) 0.053(3) Uani 1.000000 .
 C5 C 0.20222(12) 0.07912(13) 0.04820(5) 0.0313(3) Uani 1.000000 .
 H5 H 0.1127(10) 0.0049(11) 0.0231(4) 0.044(3) Uani 1.000000 .
 C6 C 0.35108(12) 0.01911(12) 0.06316(5) 0.0280(2) Uani 1.000000 .
 H6 H 0.3778(11) -0.0935(11) 0.0496(5) 0.050(3) Uani 1.000000 .
 C7 C 0.46567(10) 0.10365(10) 0.09554(4) 0.0215(2) Uani 1.000000 .
 C8 C 0.62357(12) 0.03976(11) 0.11430(6) 0.0241(2) Uani 1.000000 .
 H8a H 0.6224(10) 0.0045(11) 0.1646(5) 0.043(3) Uani 1.000000 .
 H8b H 0.6505(10) -0.0590(11) 0.0866(5) 0.046(3) Uani 1.000000 .
 C9 C 0.74896(12) 0.16069(12) 0.10498(5) 0.0225(2) Uani 1.000000 .
 H9a H 0.8625(11) 0.1212(10) 0.1195(5) 0.045(3) Uani 1.000000 .
 H9b H 0.7527(10) 0.1941(10) 0.0541(4) 0.035(3) Uani 1.000000 .
 C10 C 0.71796(9) 0.30474(9) 0.14453(4) 0.0190(2) Uani 1.000000 .
 C11 C 0.77747(12) 0.28136(13) 0.21407(5) 0.0224(2) Uani 1.000000 .
 H11a H 0.7157(10) 0.3579(11) 0.2460(4) 0.040(3) Uani 1.000000 .
 H11b H 0.7471(10) 0.1676(11) 0.2275(4) 0.044(3) Uani 1.000000 .
 C12 C 0.95409(11) 0.30983(12) 0.22174(5) 0.0233(2) Uani 1.000000 .
 H12a H 0.9934(11) 0.2890(10) 0.2719(4) 0.044(3) Uani 1.000000 .
 H12b H 1.0207(10) 0.2279(11) 0.1921(5) 0.042(3) Uani 1.000000 .
 C13 C 0.98817(9) 0.47005(10) 0.20205(4) 0.0206(2) Uani 1.000000 .
 C14 C 1.09517(11) 0.56150(12) 0.23522(5) 0.0250(2) Uani 1.000000 .
 H14 H 1.1546(10) 0.5169(11) 0.2777(5) 0.042(3) Uani 1.000000 .
 C15 C 1.12710(11) 0.70887(12) 0.21530(5) 0.0307(3) Uani 1.000000 .
 H15 H 1.2120(11) 0.7776(11) 0.2417(4) 0.048(3) Uani 1.000000 .
 C16 C 1.04831(12) 0.76463(13) 0.16100(5) 0.0323(3) Uani 1.000000 .
 H16 H 1.0690(11) 0.8786(11) 0.1472(5) 0.053(3) Uani 1.000000 .
 C17 C 0.93746(12) 0.67602(11) 0.12788(5) 0.0276(2) Uani 1.000000 .
 H17 H 0.8799(11) 0.7248(11) 0.0880(5) 0.054(3) Uani 1.000000 .
 C18 C 0.90516(9) 0.52737(10) 0.14782(4) 0.0203(2) Uani 1.000000 .
 N19 N 0.80056(8) 0.43347(8) 0.11419(3) 0.02080(18) Uani 1.000000 .
 C20 C 0.50803(13) 0.49131(11) 0.16709(5) 0.0233(2) Uani 1.000000 .
 H20a H 0.3963(11) 0.4885(10) 0.1912(4) 0.038(3) Uani 1.000000 .
 H20b H 0.5935(11) 0.5250(10) 0.2037(4) 0.040(3) Uani 1.000000 .
 C21 C 0.50295(12) 0.60883(11) 0.11429(5) 0.0261(2) Uani 1.000000 .
 H21 H 0.4155(11) 0.6948(11) 0.1193(4) 0.047(3) Uani 1.000000 .
 C22 C 0.59887(12) 0.60756(11) 0.06468(5) 0.0258(2) Uani 1.000000 .
 H22 H 0.5877(10) 0.6902(10) 0.0288(4) 0.042(3) Uani 1.000000 .
 C23 C 0.72651(13) 0.49111(13) 0.05522(5) 0.0238(2) Uani 1.000000 .
 H23a H 0.8196(11) 0.5371(11) 0.0256(4) 0.047(3) Uani 1.000000 .
 H23b H 0.6819(12) 0.3969(11) 0.0274(4) 0.044(3) Uani 1.000000 .


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 C2 1.3862(10) . ?
 N1 C10 1.4738(10) . ?
 N1 C20 1.4528(11) . ?
 C2 C3 1.4047(12) . ?
 C2 C7 1.4102(12) . ?
 C3 H3 1.055(9) . ?
 C3 C4 1.3948(13) . ?
 C4 H4 1.109(9) . ?
 C4 C5 1.3871(14) . ?
 C5 H5 1.123(9) . ?
 C5 C6 1.3963(13) . ?
 C6 H6 1.057(9) . ?
 C6 C7 1.3874(12) . ?
 C7 C8 1.4955(12) . ?
 C8 H8a 1.092(9) . ?
 C8 H8b 1.071(10) . ?
 C8 C9 1.5191(13) . ?
 C9 H9a 1.061(9) . ?
 C9 H9b 1.100(9) . ?
 C9 C10 1.5379(12) . ?
 C10 C11 1.5368(12) . ?
 C10 N19 1.4802(10) . ?
 C11 H11a 1.087(10) . ?
 C11 H11b 1.073(9) . ?
 C11 C12 1.5217(13) . ?
 C12 H12a 1.104(9) . ?
 C12 H12b 1.110(9) . ?
 C12 C13 1.4993(12) . ?
 C13 C14 1.3863(12) . ?
 C13 C18 1.4113(11) . ?
 C14 H14 1.083(10) . ?
 C14 C15 1.3909(14) . ?
 C15 H15 1.082(9) . ?
 C15 C16 1.3906(14) . ?
 C16 H16 1.060(9) . ?
 C16 C17 1.3929(14) . ?
 C17 H17 1.046(9) . ?
 C17 C18 1.4023(12) . ?
 C18 N19 1.3908(10) . ?
 N19 C23 1.4584(11) . ?
 C20 H20a 1.079(8) . ?
 C20 H20b 1.083(9) . ?
 C20 C21 1.5096(13) . ?
 C21 H21 1.066(9) . ?
 C21 C22 1.3258(13) . ?
 C22 H22 1.046(9) . ?
 C22 C23 1.5058(14) . ?
 C23 H23a 1.087(9) . ?
 C23 H23b 1.076(9) . ?

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
 C10 N1 C2 123.60(7) . . ?
 C20 N1 C2 118.88(7) . . ?
 C20 N1 C10 115.31(7) . . ?
 C3 C2 N1 121.53(8) . . ?
 C7 C2 N1 119.72(8) . . ?
 C7 C2 C3 118.68(8) . . ?
 H3 C3 C2 120.4(5) . . ?
 C4 C3 C2 120.45(10) . . ?
 C4 C3 H3 119.2(5) . . ?
 H4 C4 C3 118.4(5) . . ?
 C5 C4 C3 120.89(10) . . ?
 C5 C4 H4 120.7(5) . . ?
 H5 C5 C4 122.6(5) . . ?
 C6 C5 C4 118.61(10) . . ?
 C6 C5 H5 118.8(5) . . ?
 H6 C6 C5 119.5(5) . . ?
 C7 C6 C5 121.64(10) . . ?
 C7 C6 H6 118.9(5) . . ?
 C6 C7 C2 119.68(9) . . ?
 C8 C7 C2 117.77(8) . . ?
 C8 C7 C6 122.54(9) . . ?
 H8a C8 C7 109.4(5) . . ?
 H8b C8 C7 111.3(5) . . ?
 H8b C8 H8a 106.9(7) . . ?
 C9 C8 C7 109.03(8) . . ?
 C9 C8 H8a 110.0(5) . . ?
 C9 C8 H8b 110.2(5) . . ?
 H9a C9 C8 111.4(5) . . ?
 H9b C9 C8 110.1(4) . . ?
 H9b C9 H9a 108.6(7) . . ?
 C10 C9 C8 112.55(8) . . ?
 C10 C9 H9a 106.3(5) . . ?
 C10 C9 H9b 107.6(5) . . ?
 C9 C10 N1 110.78(7) . . ?
 C11 C10 N1 108.69(7) . . ?
 C11 C10 C9 109.70(8) . . ?
 N19 C10 N1 108.37(6) . . ?
 N19 C10 C9 108.48(7) . . ?
 N19 C10 C11 110.81(7) . . ?
 H11a C11 C10 109.8(5) . . ?
 H11b C11 C10 107.1(5) . . ?
 H11b C11 H11a 107.5(6) . . ?
 C12 C11 C10 112.35(8) . . ?
 C12 C11 H11a 108.5(5) . . ?
 C12 C11 H11b 111.5(5) . . ?
 H12a C12 C11 110.5(5) . . ?
 H12b C12 C11 110.1(5) . . ?
 H12b C12 H12a 105.7(7) . . ?
 C13 C12 C11 108.69(8) . . ?
 C13 C12 H12a 111.0(5) . . ?
 C13 C12 H12b 110.9(5) . . ?
 C14 C13 C12 122.58(9) . . ?
 C18 C13 C12 117.38(8) . . ?
 C18 C13 C14 120.04(9) . . ?
 H14 C14 C13 119.0(5) . . ?
 C15 C14 C13 121.54(10) . . ?
 C15 C14 H14 119.5(5) . . ?
 H15 C15 C14 120.2(5) . . ?
 C16 C15 C14 118.61(10) . . ?
 C16 C15 H15 121.2(5) . . ?
 H16 C16 C15 118.4(5) . . ?
 C17 C16 C15 120.80(10) . . ?
 C17 C16 H16 120.7(5) . . ?
 H17 C17 C16 117.5(5) . . ?
 C18 C17 C16 120.69(10) . . ?
 C18 C17 H17 121.9(5) . . ?
 C17 C18 C13 118.28(8) . . ?
 N19 C18 C13 119.46(8) . . ?
 N19 C18 C17 122.18(8) . . ?
 C18 N19 C10 122.86(7) . . ?
 C23 N19 C10 115.26(7) . . ?
 C23 N19 C18 118.39(8) . . ?
 H20a C20 N1 109.5(5) . . ?
 H20b C20 N1 108.4(5) . . ?
 H20b C20 H20a 105.0(6) . . ?
 C21 C20 N1 114.04(8) . . ?
 C21 C20 H20a 109.9(5) . . ?
 C21 C20 H20b 109.5(5) . . ?
 H21 C21 C20 115.2(5) . . ?
 C22 C21 C20 123.48(10) . . ?
 C22 C21 H21 121.3(5) . . ?
 H22 C22 C21 120.1(5) . . ?
 C23 C22 C21 124.02(10) . . ?
 C23 C22 H22 115.9(5) . . ?
 C22 C23 N19 115.16(8) . . ?
 H23a C23 N19 107.6(5) . . ?
 H23a C23 C22 110.5(5) . . ?
 H23b C23 N19 108.9(5) . . ?
 H23b C23 C22 110.5(5) . . ?
 H23b C23 H23a 103.5(7) . . ?

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 C2 C3 C4 -177.81(8) . . . . ?
 N1 C2 C7 C6 179.23(8) . . . . ?
 N1 C2 C7 C8 -0.33(10) . . . . ?
 N1 C10 C9 C8 -38.35(8) . . . . ?
 N1 C10 C11 C12 -156.23(8) . . . . ?
 N1 C10 N19 C18 113.10(7) . . . . ?
 N1 C10 N19 C23 -45.43(8) . . . . ?
 N1 C20 C21 C22 -34.95(11) . . . . ?
 C2 C3 C4 C5 -0.81(10) . . . . ?
 C2 C7 C6 C5 -1.99(10) . . . . ?
 C2 C7 C8 C9 -39.04(9) . . . . ?
 C3 C4 C5 C6 1.20(11) . . . . ?
 C4 C5 C6 C7 0.21(11) . . . . ?
 C5 C6 C7 C8 177.56(9) . . . . ?
 C6 C7 C8 C9 141.41(10) . . . . ?
 C7 C8 C9 C10 58.44(9) . . . . ?
 C8 C9 C10 C11 81.65(9) . . . . ?
 C8 C9 C10 N19 -157.18(8) . . . . ?
 C9 C10 C11 C12 82.50(8) . . . . ?
 C9 C10 N19 C18 -126.55(7) . . . . ?
 C9 C10 N19 C23 74.92(8) . . . . ?
 C10 C11 C12 C13 59.55(9) . . . . ?
 C10 N19 C18 C13 27.27(8) . . . . ?
 C10 N19 C18 C17 -155.95(8) . . . . ?
 C10 N19 C23 C22 85.70(8) . . . . ?
 C11 C12 C13 C14 139.49(8) . . . . ?
 C11 C12 C13 C18 -39.89(10) . . . . ?
 C12 C13 C14 C15 178.73(9) . . . . ?
 C12 C13 C18 C17 -178.82(8) . . . . ?
 C12 C13 C18 N19 -1.92(9) . . . . ?
 C13 C14 C15 C16 0.39(11) . . . . ?
 C13 C18 C17 C16 -0.21(9) . . . . ?
 C13 C18 N19 C23 -174.83(7) . . . . ?
 C14 C15 C16 C17 1.22(11) . . . . ?
 C15 C16 C17 C18 -1.30(11) . . . . ?
 C16 C17 C18 N19 -177.03(8) . . . . ?
 C17 C18 N19 C23 1.95(10) . . . . ?
 C18 N19 C23 C22 -73.85(8) . . . . ?
 N19 C23 C22 C21 -32.84(12) . . . . ?
 C20 C21 C22 C23 -1.16(12) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.017
_oxdiff_exptl_absorpt_empirical_full_min  0.976
