data_AB1607
_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           'C17 H18 N2'
_chemical_formula_sum              'C17 H18 N2'
_chemical_formula_weight           250.346
_chemical_absolute_configuration   unk
_chemical_oxdiff_formula           'C17 H18 N2'
_chemical_oxdiff_usercomment       JAT912_PA1
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        'tetragonal'
_space_group_IT_number             82
_space_group_name_H-M_alt          'I -4'
_space_group_name_Hall             ' I -4'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 y,-x,-z
 3 -y,x,-z
 4 -x,-y,z
 5 x+1/2,y+1/2,z+1/2
 6 y+1/2,-x+1/2,-z+1/2
 7 -y+1/2,x+1/2,-z+1/2
 8 -x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number        82
_cell_length_a                     18.6804(6)
_cell_length_b                     18.6804(6)
_cell_length_c                     7.6330(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2663.59(17)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      1988
_cell_measurement_temperature      173.05(10)
_cell_measurement_theta_max        26.1480
_cell_measurement_theta_min        2.9370
_exptl_absorpt_coefficient_mu      0.074
_exptl_absorpt_correction_T_max    0.990
_exptl_absorpt_correction_T_min    0.974
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.249
_exptl_crystal_description         tablets
_exptl_crystal_F_000               1072.572
_exptl_crystal_size_max            0.5238
_exptl_crystal_size_mid            0.4234
_exptl_crystal_size_min            0.1846
_diffrn_reflns_av_R_equivalents    0.0251
_diffrn_reflns_av_unetI/netI       0.0370
_diffrn_reflns_Laue_measured_fraction_full  0.9985
_diffrn_reflns_Laue_measured_fraction_max  0.9063
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_number              7724
_diffrn_reflns_point_group_measured_fraction_full  0.9988
_diffrn_reflns_point_group_measured_fraction_max  0.8586
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           28.03
_diffrn_reflns_theta_min           2.88
_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  0.9985
_diffrn_measured_fraction_theta_max  0.9063
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   52.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -      -13.1782   77.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -81.00   12.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -      -13.1782  -77.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   81.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       14.4282   57.0000  -60.0000 83
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        0.0254255000
_diffrn_orient_matrix_UB_12        -0.0259971000
_diffrn_orient_matrix_UB_13        -0.0266030000
_diffrn_orient_matrix_UB_21        -0.0037232000
_diffrn_orient_matrix_UB_22        0.0114237000
_diffrn_orient_matrix_UB_23        -0.0881845000
_diffrn_orient_matrix_UB_31        0.0279437000
_diffrn_orient_matrix_UB_32        0.0251945000
_diffrn_orient_matrix_UB_33        0.0125742000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.803
_reflns_limit_h_max                24
_reflns_limit_h_min                -23
_reflns_limit_k_max                24
_reflns_limit_k_min                -23
_reflns_limit_l_max                10
_reflns_limit_l_min                -10
_reflns_number_gt                  2305
_reflns_number_total               2775
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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           0.1457
_refine_diff_density_min           -0.1355
_refine_diff_density_rms           0.0334
_refine_ls_abs_structure_details  
 'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack     -1.0(15)
_refine_ls_d_res_high              0.7563
_refine_ls_d_res_low               7.0659
_refine_ls_goodness_of_fit_ref     1.0294
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       334
_refine_ls_number_reflns           2775
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0467
_refine_ls_R_factor_gt             0.0337
_refine_ls_restrained_S_all        1.0294
_refine_ls_shift/su_max            0.0005
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0504
_refine_ls_wR_factor_ref           0.0547
_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_14-19-57
;
_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 0.79637(7) 0.14485(7) 0.60982(17) 0.0385(3) Uani 1.000000 .
 H1 H 0.8371(10) 0.1436(11) 0.518(2) 0.066(6) Uani 1.000000 .
 C2 C 0.73774(8) 0.10253(8) 0.56929(18) 0.0338(4) Uani 1.000000 .
 C3 C 0.72780(10) 0.07786(9) 0.3981(2) 0.0399(4) Uani 1.000000 .
 H3 H 0.7682(9) 0.0932(10) 0.308(2) 0.070(6) Uani 1.000000 .
 C4 C 0.66861(10) 0.03792(10) 0.3529(3) 0.0509(5) Uani 1.000000 .
 H4 H 0.6587(10) 0.0180(9) 0.224(2) 0.066(6) Uani 1.000000 .
 C5 C 0.61620(12) 0.02204(11) 0.4783(3) 0.0545(5) Uani 1.000000 .
 H5 H 0.5735(10) -0.0085(10) 0.430(3) 0.077(6) Uani 1.000000 .
 C6 C 0.62588(10) 0.04690(10) 0.6479(3) 0.0462(4) Uani 1.000000 .
 H6 H 0.5868(11) 0.0345(9) 0.747(3) 0.076(6) Uani 1.000000 .
 C7 C 0.68546(8) 0.08689(8) 0.6962(2) 0.0371(4) Uani 1.000000 .
 C8 C 0.69556(11) 0.11320(12) 0.8813(2) 0.0464(5) Uani 1.000000 .
 H8a H 0.6429(10) 0.1238(11) 0.938(2) 0.078(6) Uani 1.000000 .
 H8b H 0.7200(12) 0.0709(11) 0.956(3) 0.085(7) Uani 1.000000 .
 C9 C 0.74352(10) 0.17947(10) 0.8860(3) 0.0439(4) Uani 1.000000 .
 H9a H 0.7137(8) 0.2249(8) 0.819(2) 0.056(5) Uani 1.000000 .
 H9b H 0.7539(9) 0.1942(10) 1.023(2) 0.068(6) Uani 1.000000 .
 C10 C 0.81357(8) 0.16589(8) 0.78757(19) 0.0357(4) Uani 1.000000 .
 C11 C 0.86042(11) 0.23289(10) 0.7844(2) 0.0426(4) Uani 1.000000 .
 H11a H 0.9088(10) 0.2200(9) 0.702(2) 0.069(6) Uani 1.000000 .
 H11b H 0.8307(11) 0.2751(9) 0.716(2) 0.071(6) Uani 1.000000 .
 C12 C 0.88184(12) 0.25531(10) 0.9696(2) 0.0429(5) Uani 1.000000 .
 H12a H 0.9284(11) 0.2943(9) 0.964(2) 0.068(6) Uani 1.000000 .
 H12b H 0.8376(11) 0.2839(9) 1.025(2) 0.062(5) Uani 1.000000 .
 C13 C 0.90057(7) 0.19372(8) 1.08745(19) 0.0305(3) Uani 1.000000 .
 C14 C 0.93216(8) 0.20529(10) 1.2505(2) 0.0349(4) Uani 1.000000 .
 H14 H 0.9415(8) 0.2594(9) 1.2925(19) 0.046(4) Uani 1.000000 .
 C15 C 0.95048(8) 0.14931(9) 1.3610(2) 0.0374(4) Uani 1.000000 .
 H15 H 0.9771(9) 0.1605(8) 1.486(2) 0.054(5) Uani 1.000000 .
 C16 C 0.93633(8) 0.07946(9) 1.3075(2) 0.0374(4) Uani 1.000000 .
 H16 H 0.9501(8) 0.0359(9) 1.391(2) 0.057(5) Uani 1.000000 .
 C17 C 0.90439(8) 0.06638(9) 1.1469(2) 0.0346(4) Uani 1.000000 .
 H17 H 0.8937(8) 0.0150(9) 1.105(2) 0.060(5) Uani 1.000000 .
 C18 C 0.88594(7) 0.12283(8) 1.03521(17) 0.0290(3) Uani 1.000000 .
 N19 N 0.85630(7) 0.10931(8) 0.87170(16) 0.0346(3) Uani 1.000000 .
 H19 H 0.8390(9) 0.0584(9) 0.850(3) 0.054(6) 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 H1 1.035(16) . ?
 N1 C2 1.3857(19) . ?
 N1 C10 1.4487(19) . ?
 C2 C3 1.398(2) . ?
 C2 C7 1.406(2) . ?
 C3 H3 1.062(17) . ?
 C3 C4 1.378(3) . ?
 C4 H4 1.070(15) . ?
 C4 C5 1.401(3) . ?
 C5 H5 1.048(18) . ?
 C5 C6 1.387(3) . ?
 C6 H6 1.08(2) . ?
 C6 C7 1.390(2) . ?
 C7 C8 1.508(2) . ?
 C8 H8a 1.093(18) . ?
 C8 H8b 1.08(2) . ?
 C8 C9 1.529(3) . ?
 C9 H9a 1.136(15) . ?
 C9 H9b 1.100(17) . ?
 C9 C10 1.530(2) . ?
 C10 C11 1.527(2) . ?
 C10 N19 1.4719(19) . ?
 C11 H11a 1.124(17) . ?
 C11 H11b 1.096(17) . ?
 C11 C12 1.528(2) . ?
 C12 H12a 1.135(17) . ?
 C12 H12b 1.072(18) . ?
 C12 C13 1.502(2) . ?
 C13 C14 1.394(2) . ?
 C13 C18 1.4098(19) . ?
 C14 H14 1.075(16) . ?
 C14 C15 1.386(2) . ?
 C15 H15 1.094(16) . ?
 C15 C16 1.392(2) . ?
 C16 H16 1.064(15) . ?
 C16 C17 1.386(2) . ?
 C17 H17 1.032(17) . ?
 C17 C18 1.399(2) . ?
 C18 N19 1.3886(17) . ?
 N19 H19 1.018(15) . ?

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
 C2 N1 H1 114.7(11) . . ?
 C10 N1 H1 118.5(11) . . ?
 C10 N1 C2 122.63(13) . . ?
 C3 C2 N1 120.11(14) . . ?
 C7 C2 N1 120.92(14) . . ?
 C7 C2 C3 118.88(15) . . ?
 H3 C3 C2 115.1(10) . . ?
 C4 C3 C2 121.26(18) . . ?
 C4 C3 H3 123.7(10) . . ?
 H4 C4 C3 123.9(11) . . ?
 C5 C4 C3 120.3(2) . . ?
 C5 C4 H4 115.8(11) . . ?
 H5 C5 C4 114.0(11) . . ?
 C6 C5 C4 118.4(2) . . ?
 C6 C5 H5 127.6(11) . . ?
 H6 C6 C5 119.9(10) . . ?
 C7 C6 C5 122.10(19) . . ?
 C7 C6 H6 118.0(10) . . ?
 C6 C7 C2 119.04(15) . . ?
 C8 C7 C2 119.39(15) . . ?
 C8 C7 C6 121.57(15) . . ?
 H8a C8 C7 108.6(8) . . ?
 H8b C8 C7 108.2(11) . . ?
 H8b C8 H8a 107.6(15) . . ?
 C9 C8 C7 111.05(15) . . ?
 C9 C8 H8a 111.8(10) . . ?
 C9 C8 H8b 109.5(12) . . ?
 H9a C9 C8 107.8(8) . . ?
 H9b C9 C8 109.2(10) . . ?
 H9b C9 H9a 109.0(13) . . ?
 C10 C9 C8 110.82(15) . . ?
 C10 C9 H9a 108.9(9) . . ?
 C10 C9 H9b 111.0(8) . . ?
 C9 C10 N1 108.37(13) . . ?
 C11 C10 N1 109.53(12) . . ?
 C11 C10 C9 111.23(14) . . ?
 N19 C10 N1 109.51(12) . . ?
 N19 C10 C9 111.63(13) . . ?
 N19 C10 C11 106.55(14) . . ?
 H11a C11 C10 107.1(9) . . ?
 H11b C11 C10 107.8(10) . . ?
 H11b C11 H11a 107.3(13) . . ?
 C12 C11 C10 111.09(14) . . ?
 C12 C11 H11a 111.3(9) . . ?
 C12 C11 H11b 112.0(9) . . ?
 H12a C12 C11 109.9(9) . . ?
 H12b C12 C11 107.5(9) . . ?
 H12b C12 H12a 106.6(13) . . ?
 C13 C12 C11 113.91(15) . . ?
 C13 C12 H12a 109.6(9) . . ?
 C13 C12 H12b 108.9(9) . . ?
 C14 C13 C12 120.97(14) . . ?
 C18 C13 C12 120.33(13) . . ?
 C18 C13 C14 118.70(14) . . ?
 H14 C14 C13 118.8(8) . . ?
 C15 C14 C13 122.05(16) . . ?
 C15 C14 H14 119.2(8) . . ?
 H15 C15 C14 119.8(9) . . ?
 C16 C15 C14 118.79(16) . . ?
 C16 C15 H15 121.4(9) . . ?
 H16 C16 C15 119.8(9) . . ?
 C17 C16 C15 120.43(17) . . ?
 C17 C16 H16 119.8(9) . . ?
 H17 C17 C16 121.6(9) . . ?
 C18 C17 C16 120.82(16) . . ?
 C18 C17 H17 117.6(9) . . ?
 C17 C18 C13 119.21(14) . . ?
 N19 C18 C13 120.16(13) . . ?
 N19 C18 C17 120.58(14) . . ?
 C18 N19 C10 118.54(13) . . ?
 H19 N19 C10 115.3(9) . . ?
 H19 N19 C18 116.3(11) . . ?

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 -177.59(14) . . . . ?
 N1 C2 C7 C6 177.15(14) . . . . ?
 N1 C2 C7 C8 -3.42(18) . . . . ?
 N1 C10 C9 C8 56.95(14) . . . . ?
 N1 C10 C11 C12 -178.06(15) . . . . ?
 N1 C10 N19 C18 172.03(11) . . . . ?
 C2 C3 C4 C5 0.99(19) . . . . ?
 C2 C7 C6 C5 -0.18(18) . . . . ?
 C2 C7 C8 C9 25.23(16) . . . . ?
 C3 C4 C5 C6 -0.6(2) . . . . ?
 C4 C5 C6 C7 0.2(2) . . . . ?
 C5 C6 C7 C8 -179.60(18) . . . . ?
 C6 C7 C8 C9 -155.34(18) . . . . ?
 C7 C8 C9 C10 -52.18(18) . . . . ?
 C8 C9 C10 C11 177.41(16) . . . . ?
 C8 C9 C10 N19 -63.73(17) . . . . ?
 C9 C10 C11 C12 62.17(16) . . . . ?
 C9 C10 N19 C18 -67.95(15) . . . . ?
 C10 C11 C12 C13 40.38(18) . . . . ?
 C10 N19 C18 C13 -25.42(14) . . . . ?
 C10 N19 C18 C17 157.27(13) . . . . ?
 C11 C12 C13 C14 169.52(15) . . . . ?
 C11 C12 C13 C18 -10.9(2) . . . . ?
 C12 C13 C14 C15 -179.46(16) . . . . ?
 C12 C13 C18 C17 179.53(15) . . . . ?
 C12 C13 C18 N19 2.19(16) . . . . ?
 C13 C14 C15 C16 -0.46(18) . . . . ?
 C13 C18 C17 C16 0.35(15) . . . . ?
 C14 C15 C16 C17 -0.13(18) . . . . ?
 C15 C16 C17 C18 0.18(18) . . . . ?
 C16 C17 C18 N19 177.68(14) . . . . ?


loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
  _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 -1 -11 0.0252 1.0000 -1.0000 -11.0000 0.3441 0.9549 -0.1356
 1 -8 10 0.0871 1.0000 -8.0000 10.0000 -0.0326 -0.9770 -0.0479
 -18 19 -1 0.1954 -18.0000 19.0000 -1.0000 -0.9250 0.3723 -0.0369
 18 -19 2 0.1942 18.0000 -19.0000 2.0000 0.8984 -0.4604 0.0494
 18 20 0 0.2225 18.0000 20.0000 0.0000 -0.0623 0.1615 1.0069
 -16 -21 1 0.2254 -16.0000 -21.0000 1.0000 0.1125 -0.2685 -0.9636
 -2 -7 10 0.0806 -2.0000 -7.0000 10.0000 -0.1349 -0.9544 -0.1065
 -8 9 -10 0.0958 -8.0000 9.0000 -10.0000 -0.1713 1.0144 -0.1225
 -18 13 6 0.2122 -18.0000 13.0000 6.0000 -0.9552 -0.3136 -0.1000
 6 24 3 0.2664 6.0000 24.0000 3.0000 -0.5512 -0.0127 0.8101

_olex2_submission_special_instructions  'No special instructions were received'
