# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1118_JW_A14
_database_code_depnum_ccdc_archive 'CCDC 2293811'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-09-08 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
(E)-1-(2,6-di(pyrrolidin-1-yl)phenyl)-N-(1-methyl-1H-pyrazol-4-yl)methanimine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 N5'
_chemical_formula_sum            'C19 H25 N5'
_chemical_formula_weight         323.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.026(4)
_cell_length_b                   6.7327(4)
_cell_length_c                   19.7204(19)
_cell_angle_alpha                90
_cell_angle_beta                 124.143(7)
_cell_angle_gamma                90
_cell_volume                     3409.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      71.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31191
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         72.172
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3366
_reflns_number_gt                2913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+3.6427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3366
_refine_ls_number_parameters     249
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.32622(4) 0.69469(18) 0.59834(7) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.48794(4) 0.68387(17) 0.61088(7) 0.0253(3) Uani 1 1 d D . . . .
N3 N 0.33983(5) 0.49397(18) 0.47467(7) 0.0261(3) Uani 1 1 d . . . . .
N4 N 0.33733(5) 0.06338(18) 0.36653(7) 0.0266(3) Uani 1 1 d . . . . .
N5 N 0.29960(5) 0.17078(18) 0.30256(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.40246(5) 0.6974(2) 0.59042(8) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.45108(5) 0.7906(2) 0.61807(8) 0.0240(3) Uani 1 1 d . . . . .
C3 C 0.46078(6) 0.9837(2) 0.64813(9) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.492325 1.048466 0.663952 0.032 Uiso 1 1 calc R U . . .
C4 C 0.42380(6) 1.0810(2) 0.65476(8) 0.0274(3) Uani 1 1 d . . . . .
H4 H 0.429793 1.215196 0.672763 0.033 Uiso 1 1 calc R U . . .
C5 C 0.37880(6) 0.9890(2) 0.63607(9) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.354697 1.059352 0.642341 0.033 Uiso 1 1 calc R U . . .
C6 C 0.36806(5) 0.7904(2) 0.60756(8) 0.0241(3) Uani 1 1 d . . . . .
C7 C 0.5323(3) 0.7888(10) 0.6202(11) 0.0344(5) Uani 0.829(8) 1 d D . P A 1
H7A H 0.553026 0.857855 0.673674 0.041 Uiso 0.829(8) 1 calc R U P A 1
H7B H 0.520761 0.886536 0.575635 0.041 Uiso 0.829(8) 1 calc R U P A 1
C8 C 0.56347(17) 0.6184(7) 0.6150(3) 0.0362(9) Uani 0.829(8) 1 d D U P A 1
H8A H 0.552240 0.596313 0.557677 0.043 Uiso 0.829(8) 1 calc R U P A 1
H8B H 0.601243 0.647852 0.648835 0.043 Uiso 0.829(8) 1 calc R U P A 1
C9 C 0.55117(10) 0.4372(4) 0.6482(2) 0.0338(7) Uani 0.829(8) 1 d D U P A 1
H9A H 0.535426 0.329719 0.606870 0.041 Uiso 0.829(8) 1 calc R U P A 1
H9B H 0.583104 0.385935 0.698472 0.041 Uiso 0.829(8) 1 calc R U P A 1
C10 C 0.51253(13) 0.5142(4) 0.66703(18) 0.0268(6) Uani 0.829(8) 1 d D U P A 1
H10A H 0.486472 0.411367 0.655760 0.032 Uiso 0.829(8) 1 calc R U P A 1
H10B H 0.530694 0.556913 0.724877 0.032 Uiso 0.829(8) 1 calc R U P A 1
C7A C 0.5304(16) 0.797(5) 0.617(5) 0.0344(5) Uani 0.171(8) 1 d D U P A 2
H7AA H 0.543918 0.899012 0.660781 0.041 Uiso 0.171(8) 1 calc R U P A 2
H7AB H 0.518860 0.861949 0.564762 0.041 Uiso 0.171(8) 1 calc R U P A 2
C8A C 0.5717(11) 0.639(4) 0.6393(13) 0.044(5) Uani 0.171(8) 1 d D U P A 2
H8AA H 0.607218 0.694609 0.674042 0.053 Uiso 0.171(8) 1 calc R U P A 2
H8AB H 0.566858 0.579940 0.589465 0.053 Uiso 0.171(8) 1 calc R U P A 2
C9A C 0.5618(5) 0.482(2) 0.6870(11) 0.043(3) Uani 0.171(8) 1 d D U P A 2
H9AA H 0.576030 0.350694 0.687038 0.052 Uiso 0.171(8) 1 calc R U P A 2
H9AB H 0.576933 0.524682 0.744257 0.052 Uiso 0.171(8) 1 calc R U P A 2
C10A C 0.5027(6) 0.480(2) 0.6372(14) 0.053(5) Uani 0.171(8) 1 d D U P A 2
H10C H 0.488382 0.390455 0.589451 0.063 Uiso 0.171(8) 1 calc R U P A 2
H10D H 0.490118 0.436950 0.671090 0.063 Uiso 0.171(8) 1 calc R U P A 2
C11 C 0.32308(6) 0.4788(2) 0.60339(10) 0.0290(3) Uani 1 1 d . . . . .
H11A H 0.358256 0.419059 0.637114 0.035 Uiso 1 1 calc R U . . .
H11B H 0.303928 0.417828 0.548192 0.035 Uiso 1 1 calc R U . . .
C12 C 0.29350(6) 0.4513(2) 0.64391(10) 0.0331(3) Uani 1 1 d . . . . .
H12A H 0.273936 0.324615 0.626999 0.040 Uiso 1 1 calc R U . . .
H12B H 0.317440 0.454496 0.704387 0.040 Uiso 1 1 calc R U . . .
C13 C 0.25680(6) 0.6287(2) 0.61205(9) 0.0315(3) Uani 1 1 d . . . . .
H13A H 0.226470 0.606082 0.555260 0.038 Uiso 1 1 calc R U . . .
H13B H 0.244293 0.657706 0.647451 0.038 Uiso 1 1 calc R U . . .
C14 C 0.29105(6) 0.7953(2) 0.61565(9) 0.0294(3) Uani 1 1 d . . . . .
H14A H 0.269938 0.898069 0.573932 0.035 Uiso 1 1 calc R U . . .
H14B H 0.310988 0.858067 0.670488 0.035 Uiso 1 1 calc R U . . .
C15 C 0.38708(5) 0.5321(2) 0.53313(8) 0.0242(3) Uani 1 1 d . . . . .
H15 H 0.413693 0.447758 0.539582 0.029 Uiso 1 1 calc R U . . .
C16 C 0.33260(5) 0.3379(2) 0.42169(8) 0.0245(3) Uani 1 1 d . . . . .
C17 C 0.35803(5) 0.1574(2) 0.43877(8) 0.0253(3) Uani 1 1 d . . . . .
H17 H 0.384881 0.109159 0.491235 0.030 Uiso 1 1 calc R U . . .
C18 C 0.29641(5) 0.3370(2) 0.33642(9) 0.0270(3) Uani 1 1 d . . . . .
H18 H 0.272577 0.441719 0.306485 0.032 Uiso 1 1 calc R U . . .
C19 C 0.35170(6) -0.1297(2) 0.35228(10) 0.0334(3) Uani 1 1 d . . . . .
H19A H 0.320770 -0.214753 0.322801 0.050 Uiso 1 1 calc R U . . .
H19B H 0.377780 -0.191094 0.404919 0.050 Uiso 1 1 calc R U . . .
H19C H 0.366233 -0.113565 0.319497 0.050 Uiso 1 1 calc R U . . .


_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 C6 1.3669(18) . ?
N1 C11 1.4641(18) . ?
N1 C14 1.4779(17) . ?
N2 C2 1.4233(17) . ?
N2 C10A 1.445(14) . ?
N2 C7A 1.464(16) . ?
N2 C7 1.464(4) . ?
N2 C10 1.472(3) . ?
N3 C15 1.2834(18) . ?
N3 C16 1.4083(18) . ?
N4 C17 1.3474(18) . ?
N4 N5 1.3516(17) . ?
N4 C19 1.4519(19) . ?
N5 C18 1.3349(19) . ?
C1 C2 1.4294(19) . ?
C1 C6 1.4318(19) . ?
C1 C15 1.4620(19) . ?
C2 C3 1.390(2) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.541(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.531(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7A C8A 1.528(16) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.552(16) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.519(15) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11 C12 1.529(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3834(19) . ?
C16 C18 1.403(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C6 N1 C11 123.60(12) . . ?
C6 N1 C14 121.51(12) . . ?
C11 N1 C14 110.69(11) . . ?
C2 N2 C10A 123.6(9) . . ?
C2 N2 C7A 117.6(18) . . ?
C10A N2 C7A 111.8(16) . . ?
C2 N2 C7 119.7(4) . . ?
C2 N2 C10 115.04(15) . . ?
C7 N2 C10 103.1(5) . . ?
C15 N3 C16 116.22(12) . . ?
C17 N4 N5 112.62(12) . . ?
C17 N4 C19 127.54(13) . . ?
N5 N4 C19 119.83(12) . . ?
C18 N5 N4 104.49(11) . . ?
C2 C1 C6 119.01(13) . . ?
C2 C1 C15 116.47(12) . . ?
C6 C1 C15 123.50(12) . . ?
C3 C2 N2 121.40(12) . . ?
C3 C2 C1 120.18(13) . . ?
N2 C2 C1 118.37(12) . . ?
C4 C3 C2 119.25(13) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 122.01(14) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.60(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 119.48(12) . . ?
N1 C6 C1 122.73(13) . . ?
C5 C6 C1 117.79(13) . . ?
N2 C7 C8 102.3(5) . . ?
N2 C7 H7A 111.3 . . ?
C8 C7 H7A 111.3 . . ?
N2 C7 H7B 111.3 . . ?
C8 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C9 C8 C7 104.4(4) . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C10 C9 C8 104.5(3) . . ?
C10 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
N2 C10 C9 103.1(2) . . ?
N2 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N2 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
N2 C7A C8A 103(2) . . ?
N2 C7A H7AA 111.1 . . ?
C8A C7A H7AA 111.1 . . ?
N2 C7A H7AB 111.1 . . ?
C8A C7A H7AB 111.1 . . ?
H7AA C7A H7AB 109.0 . . ?
C7A C8A C9A 103(2) . . ?
C7A C8A H8AA 111.2 . . ?
C9A C8A H8AA 111.2 . . ?
C7A C8A H8AB 111.2 . . ?
C9A C8A H8AB 111.2 . . ?
H8AA C8A H8AB 109.1 . . ?
C10A C9A C8A 101.0(15) . . ?
C10A C9A H9AA 111.6 . . ?
C8A C9A H9AA 111.6 . . ?
C10A C9A H9AB 111.6 . . ?
C8A C9A H9AB 111.6 . . ?
H9AA C9A H9AB 109.4 . . ?
N2 C10A C9A 104.4(11) . . ?
N2 C10A H10C 110.9 . . ?
C9A C10A H10C 110.9 . . ?
N2 C10A H10D 110.9 . . ?
C9A C10A H10D 110.9 . . ?
H10C C10A H10D 108.9 . . ?
N1 C11 C12 103.76(12) . . ?
N1 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
N1 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 102.65(12) . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
C14 C13 C12 102.62(12) . . ?
C14 C13 H13A 111.2 . . ?
C12 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.2 . . ?
N1 C14 C13 103.82(12) . . ?
N1 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
N1 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N3 C15 C1 124.01(13) . . ?
N3 C15 H15 118.0 . . ?
C1 C15 H15 118.0 . . ?
C17 C16 C18 104.57(12) . . ?
C17 C16 N3 130.03(13) . . ?
C18 C16 N3 125.40(13) . . ?
N4 C17 C16 106.67(12) . . ?
N4 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
N5 C18 C16 111.64(13) . . ?
N5 C18 H18 124.2 . . ?
C16 C18 H18 124.2 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C17 N4 N5 C18 -0.58(15) . . . . ?
C19 N4 N5 C18 -179.71(12) . . . . ?
C10A N2 C2 C3 134.3(10) . . . . ?
C7A N2 C2 C3 -14(4) . . . . ?
C7 N2 C2 C3 -11.7(8) . . . . ?
C10 N2 C2 C3 111.9(2) . . . . ?
C10A N2 C2 C1 -48.3(10) . . . . ?
C7A N2 C2 C1 163(4) . . . . ?
C7 N2 C2 C1 165.7(8) . . . . ?
C10 N2 C2 C1 -70.6(2) . . . . ?
C6 C1 C2 C3 -11.14(19) . . . . ?
C15 C1 C2 C3 157.73(13) . . . . ?
C6 C1 C2 N2 171.34(12) . . . . ?
C15 C1 C2 N2 -19.79(18) . . . . ?
N2 C2 C3 C4 -179.35(12) . . . . ?
C1 C2 C3 C4 3.2(2) . . . . ?
C2 C3 C4 C5 3.1(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C11 N1 C6 C5 -153.37(14) . . . . ?
C14 N1 C6 C5 1.4(2) . . . . ?
C11 N1 C6 C1 25.9(2) . . . . ?
C14 N1 C6 C1 -179.32(12) . . . . ?
C4 C5 C6 N1 172.55(13) . . . . ?
C4 C5 C6 C1 -6.7(2) . . . . ?
C2 C1 C6 N1 -166.56(12) . . . . ?
C15 C1 C6 N1 25.4(2) . . . . ?
C2 C1 C6 C5 12.71(19) . . . . ?
C15 C1 C6 C5 -155.34(13) . . . . ?
C2 N2 C7 C8 175.6(5) . . . . ?
C10 N2 C7 C8 46.4(10) . . . . ?
N2 C7 C8 C9 -29.2(10) . . . . ?
C7 C8 C9 C10 2.0(7) . . . . ?
C2 N2 C10 C9 -177.4(2) . . . . ?
C7 N2 C10 C9 -45.4(7) . . . . ?
C8 C9 C10 N2 25.8(3) . . . . ?
C2 N2 C7A C8A 159(3) . . . . ?
C10A N2 C7A C8A 8(6) . . . . ?
N2 C7A C8A C9A -29(5) . . . . ?
C7A C8A C9A C10A 40(3) . . . . ?
C2 N2 C10A C9A -131.9(14) . . . . ?
C7A N2 C10A C9A 18(4) . . . . ?
C8A C9A C10A N2 -35(2) . . . . ?
C6 N1 C11 C12 144.62(13) . . . . ?
C14 N1 C11 C12 -12.55(16) . . . . ?
N1 C11 C12 C13 32.79(15) . . . . ?
C11 C12 C13 C14 -40.69(15) . . . . ?
C6 N1 C14 C13 -170.54(12) . . . . ?
C11 N1 C14 C13 -12.82(15) . . . . ?
C12 C13 C14 N1 32.97(15) . . . . ?
C16 N3 C15 C1 175.37(12) . . . . ?
C2 C1 C15 N3 -145.29(14) . . . . ?
C6 C1 C15 N3 23.0(2) . . . . ?
C15 N3 C16 C17 38.8(2) . . . . ?
C15 N3 C16 C18 -140.45(14) . . . . ?
N5 N4 C17 C16 -0.11(16) . . . . ?
C19 N4 C17 C16 178.94(13) . . . . ?
C18 C16 C17 N4 0.71(15) . . . . ?
N3 C16 C17 N4 -178.70(13) . . . . ?
N4 N5 C18 C16 1.04(15) . . . . ?
C17 C16 C18 N5 -1.12(16) . . . . ?
N3 C16 C18 N5 178.32(12) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.039


_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
