data_sub-kas-csir
_audit_creation_date             2019-04-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_publ_contact_author_address     ?
_publ_contact_author_email       ?
_publ_contact_author_id_orcid    ?
_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_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H22 Br N5'
_chemical_formula_sum            'C22 H22 Br N5'
_chemical_formula_weight         436.35
_exptl_crystal_recrystallization_method 'slow evaporation'
_chemical_melting_point          ?
_exptl_crystal_description       rod
_exptl_crystal_colour            colurless
_diffrn_ambient_temperature      293(2)
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'
Br Br -0.2901 2.4595 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.7052(2)
_cell_length_b                   48.2715(12)
_cell_length_c                   7.5578(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.145(3)
_cell_angle_gamma                90
_cell_volume                     1999.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6670
_cell_measurement_theta_min      3.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.275
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -38.00 -11.78   0.38   10.00    --   -9.95 113.00  16.00   69
  2  ω      6.00  48.18   0.38   10.00    --   10.22-113.00 -75.00  111
  3  ω    -74.00   6.18   0.38   10.00    --   -9.95 -77.00  30.00  211
  4  ω    -80.00   0.18   0.38   10.00    --   -9.95 -19.00-120.00  211
  5  ω    -22.00   4.22   0.38   10.00    --   -9.95  38.00-150.00   69
  6  ω    -35.00  -6.88   0.38   10.00    --   10.22 120.00-152.70   74
  7  ω      7.00  42.34   0.38   10.00    --   10.22 -99.00-150.00   93
  8  ω    -18.00  39.00   0.38   10.00    --   10.22 -99.00 -60.00  150
  9  ω     20.00  58.00   0.38   10.00    --   10.22-125.00-180.00  100
 10  ω      3.00  58.10   0.38   10.00    --   10.22-125.00  30.00  145
 11  ω    -53.00  23.00   0.38   10.00    --   10.22 -38.00-180.00  200
 12  ω    -37.00  -7.74   0.38   10.00    --   10.22 130.00 -50.18   77
 13  ω    -19.00   9.12   0.38   10.00    --   10.22 -99.00 150.00   74
 14  ω    -42.00 -13.88   0.38   10.00    --   10.22 -19.00  30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube X-ray'
_diffrn_source_type              'spernova (Mo) X-ray'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3294
_reflns_number_total             4338
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+1.2990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C18(0.5) H18(0.5) C19(0.5) H19(0.5) C21(0.5) H21(0.5) C22(0.5)
 H22(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5) C21A(0.5) H21A(0.5) C22A(0.5)
 H22A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C18(H18), C19(H19), C21(H21), C22(H22),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_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
Br1 Br -0.16479(6) 0.44321(2) 0.67295(4) 0.05341(12) Uani 1 1 d . . . . .
N4 N 0.1532(4) 0.56302(4) 0.8257(3) 0.0341(5) Uani 1 1 d . . . . .
N5 N 0.3836(4) 0.56738(5) 0.9379(3) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.5876(4) 0.68147(5) 0.6808(3) 0.0454(6) Uani 1 1 d . . . . .
N2 N 0.4846(5) 0.66714(5) 0.5201(3) 0.0505(6) Uani 1 1 d . . . . .
C20 C -0.0628(5) 0.48044(5) 0.7228(3) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.1911(4) 0.60814(5) 0.8534(3) 0.0364(6) Uani 1 1 d . . . . .
C13 C 0.4041(5) 0.59463(6) 0.9552(3) 0.0378(6) Uani 1 1 d . . . . .
C14 C 0.0326(4) 0.58747(5) 0.7730(3) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.3221(5) 0.65088(6) 0.5607(4) 0.0456(7) Uani 1 1 d . . . . .
C6 C 0.4887(5) 0.67368(6) 0.8189(4) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.7743(5) 0.70062(6) 0.6776(4) 0.0489(7) Uani 1 1 d . . . . .
C7 C 0.3169(5) 0.65404(5) 0.7454(4) 0.0418(6) Uani 1 1 d . . . . .
C11 C 0.1494(5) 0.63906(6) 0.8365(4) 0.0458(7) Uani 1 1 d . . . . .
H11A H -0.018107 0.642458 0.766068 0.055 Uiso 1 1 calc R . . . .
H11B H 0.171200 0.646736 0.958576 0.055 Uiso 1 1 calc R . . . .
N3 N 0.8422(6) 0.71766(6) 0.8188(5) 0.0788(9) Uani 1 1 d . . . . .
C15 C 0.6328(5) 0.60731(6) 1.0746(4) 0.0545(8) Uani 1 1 d . . . . .
H15A H 0.595690 0.617596 1.172130 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.701568 0.619523 1.002054 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.747933 0.592953 1.126216 0.082 Uiso 1 1 calc GR . . . .
C16 C -0.2204(5) 0.58954(6) 0.6464(4) 0.0503(7) Uani 1 1 d . . . . .
H16A H -0.226990 0.580363 0.532360 0.075 Uiso 1 1 calc GR . . . .
H16B H -0.263272 0.608682 0.622813 0.075 Uiso 1 1 calc GR . . . .
H16C H -0.333103 0.580883 0.702683 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.1665(7) 0.63237(7) 0.4171(4) 0.0693(10) Uani 1 1 d . . . . .
H10A H 0.217816 0.633536 0.306674 0.104 Uiso 1 1 calc GR . . . .
H10B H -0.000862 0.638051 0.391350 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.182494 0.613606 0.461016 0.104 Uiso 1 1 calc GR . . . .
C5 C 0.8744(6) 0.70082(7) 0.5317(5) 0.0587(8) Uani 1 1 d . . . . .
H5 H 0.819488 0.688603 0.433735 0.070 Uiso 1 1 calc R . . . .
C4 C 1.0578(6) 0.71952(8) 0.5337(6) 0.0710(10) Uani 1 1 d . . . . .
H4 H 1.128674 0.720120 0.436809 0.085 Uiso 1 1 calc R . . . .
C9 C 0.5644(7) 0.68485(7) 1.0100(4) 0.0687(9) Uani 1 1 d . . . . .
H9A H 0.738259 0.683338 1.058589 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.486377 0.674452 1.086005 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.517297 0.703957 1.008766 0.103 Uiso 1 1 calc GR . . . .
C3 C 1.1338(7) 0.73707(8) 0.6790(7) 0.0797(11) Uani 1 1 d . . . . .
H3 H 1.258163 0.749769 0.684555 0.096 Uiso 1 1 calc R . . . .
C2 C 1.0225(8) 0.73551(9) 0.8161(7) 0.0935(13) Uani 1 1 d . . . . .
H2 H 1.074602 0.747617 0.915017 0.112 Uiso 1 1 calc R . . . .
C18 C -0.1492(9) 0.52653(11) 0.8033(7) 0.0356(11) Uani 0.5 1 d . . P A 1
H18 H -0.253226 0.539032 0.836829 0.043 Uiso 0.5 1 calc R . P A 1
C19 C -0.2179(9) 0.49925(11) 0.7675(7) 0.0356(11) Uani 0.5 1 d . . P A 1
H19 H -0.371077 0.493520 0.773635 0.043 Uiso 0.5 1 calc R . P A 1
C21 C 0.1531(9) 0.48658(11) 0.8456(8) 0.0361(12) Uani 0.5 1 d . . P A 1
H21 H 0.254489 0.472571 0.908461 0.043 Uiso 0.5 1 calc R . P A 1
C22 C 0.2199(9) 0.51404(11) 0.8757(8) 0.0369(12) Uani 0.5 1 d . . P A 1
H22 H 0.369222 0.518256 0.958897 0.044 Uiso 0.5 1 calc R . P A 1
C18A C -0.1438(9) 0.52828(12) 0.6533(7) 0.0403(13) Uani 0.5 1 d . . P A 2
H18A H -0.240924 0.542190 0.584988 0.048 Uiso 0.5 1 calc R . P A 2
C19A C -0.2131(9) 0.50074(11) 0.6237(7) 0.0370(12) Uani 0.5 1 d . . P A 2
H19A H -0.359064 0.496029 0.537957 0.044 Uiso 0.5 1 calc R . P A 2
C21A C 0.1702(9) 0.48844(11) 0.7209(8) 0.0371(12) Uani 0.5 1 d . . P A 2
H21A H 0.278089 0.475562 0.696035 0.045 Uiso 0.5 1 calc R . P A 2
C22A C 0.2411(9) 0.51611(11) 0.7570(8) 0.0364(12) Uani 0.5 1 d . . P A 2
H22A H 0.398075 0.521663 0.759479 0.044 Uiso 0.5 1 calc R . P A 2
C17 C 0.0763(4) 0.53511(5) 0.7887(3) 0.0312(5) Uani 1 1 d . . . . .


_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
Br1 C20 1.894(3) . ?
N4 N5 1.368(3) . ?
N4 C14 1.369(3) . ?
N4 C17 1.420(3) . ?
N5 C13 1.324(3) . ?
N1 N2 1.379(3) . ?
N1 C6 1.370(3) . ?
N1 C1 1.416(4) . ?
N2 C8 1.314(4) . ?
C20 C19 1.374(6) . ?
C20 C21 1.353(6) . ?
C20 C19A 1.378(6) . ?
C20 C21A 1.388(6) . ?
C12 C13 1.405(4) . ?
C12 C14 1.370(4) . ?
C12 C11 1.511(4) . ?
C13 C15 1.496(4) . ?
C14 C16 1.497(4) . ?
C8 C7 1.413(4) . ?
C8 C10 1.493(4) . ?
C6 C7 1.365(4) . ?
C6 C9 1.489(4) . ?
C1 N3 1.318(4) . ?
C1 C5 1.376(4) . ?
C7 C11 1.508(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N3 C2 1.346(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.359(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.359(6) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C18 C17 1.385(5) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.381(7) . ?
C22 H22 0.9300 . ?
C22 C17 1.356(6) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.388(8) . ?
C18A C17 1.421(6) . ?
C19A H19A 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.400(7) . ?
C22A H22A 0.9300 . ?
C22A C17 1.381(6) . ?

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
N5 N4 C14 111.5(2) . . ?
N5 N4 C17 117.3(2) . . ?
C14 N4 C17 131.1(2) . . ?
C13 N5 N4 104.9(2) . . ?
N2 N1 C1 116.8(2) . . ?
C6 N1 N2 111.6(2) . . ?
C6 N1 C1 131.6(2) . . ?
C8 N2 N1 104.5(2) . . ?
C19 C20 Br1 119.5(3) . . ?
C21 C20 Br1 121.0(3) . . ?
C21 C20 C19 102.3(3) . . ?
C19A C20 Br1 117.1(3) . . ?
C19A C20 C21A 104.4(4) . . ?
C21A C20 Br1 120.3(3) . . ?
C13 C12 C11 126.6(2) . . ?
C14 C12 C13 105.6(2) . . ?
C14 C12 C11 127.8(2) . . ?
N5 C13 C12 111.6(2) . . ?
N5 C13 C15 120.3(2) . . ?
C12 C13 C15 128.1(2) . . ?
N4 C14 C12 106.4(2) . . ?
N4 C14 C16 124.1(2) . . ?
C12 C14 C16 129.4(3) . . ?
N2 C8 C7 112.1(2) . . ?
N2 C8 C10 120.2(3) . . ?
C7 C8 C10 127.7(3) . . ?
N1 C6 C9 124.7(3) . . ?
C7 C6 N1 106.4(2) . . ?
C7 C6 C9 128.9(3) . . ?
N3 C1 N1 116.6(3) . . ?
N3 C1 C5 123.4(3) . . ?
C5 C1 N1 120.0(3) . . ?
C8 C7 C11 126.1(3) . . ?
C6 C7 C8 105.5(2) . . ?
C6 C7 C11 128.4(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C7 C11 C12 114.1(2) . . ?
C7 C11 H11A 108.7 . . ?
C7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C1 N3 C2 116.2(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C5 H5 120.7 . . ?
C1 C5 C4 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(4) . . ?
C2 C3 H3 121.0 . . ?
N3 C2 C3 124.6(4) . . ?
N3 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 118.7 . . ?
C17 C22 C21 122.6(5) . . ?
C17 C22 H22 118.7 . . ?
C19A C18A H18A 120.2 . . ?
C19A C18A C17 119.6(5) . . ?
C17 C18A H18A 120.2 . . ?
C20 C19A C18A 119.2(5) . . ?
C20 C19A H19A 120.4 . . ?
C18A C19A H19A 120.4 . . ?
C20 C21A H21A 120.4 . . ?
C20 C21A C22A 119.3(4) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 120.2 . . ?
C17 C22A C21A 119.6(5) . . ?
C17 C22A H22A 120.2 . . ?
N4 C17 C18A 121.6(3) . . ?
C18 C17 N4 120.7(3) . . ?
C22 C17 N4 120.3(3) . . ?
C22 C17 C18 100.7(4) . . ?
C22A C17 N4 118.4(3) . . ?
C22A C17 C18A 103.2(4) . . ?


_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
;

