# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_25030b_a_sqd
_audit_block_doi                 10.5517/ccdc.csd.cc2mxm8g
_database_code_depnum_ccdc_archive 'CCDC 2440576'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-phj3p 2025
loop_
_audit_author_name
_audit_author_address
'Rachel Dunscomb'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2025-04-02 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'4-methyl-3,5,6-triphenyl-2-(p-tolyl)-2,3-dihydropyrimidin-1-ium chloride'
_chemical_name_common            25030
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H27 N2, Cl, C0.5 H Cl'
_chemical_formula_sum            'C30.50 H28 Cl2 N2'
_chemical_formula_weight         493.45

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'
Cl Cl 0.1484 0.1585 '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'

_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                   21.8221(12)
_cell_length_b                   10.4425(5)
_cell_length_c                   23.4492(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.9890(10)
_cell_angle_gamma                90
_cell_volume                     5314.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   0.886
_exptl_transmission_factor_max   0.936
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.265
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36708
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8094
_reflns_number_gt                6986
_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       'APEX5, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Shelxle-(Rev. 1725)(Huebschle, C. B., 2011)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+7.3046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8094
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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
Cl1 Cl 0.65999(2) 0.34949(3) 0.76430(2) 0.01803(8) Uani 1 1 d . . . . .
Cl2 Cl 0.49715(2) 0.46491(5) 0.81206(2) 0.03594(11) Uani 1 1 d . . . . .
C31 C 0.500000 0.3698(2) 0.750000 0.0294(5) Uani 1 2 d S T P . .
H1B H 0.5341(10) 0.321(2) 0.7542(10) 0.044 Uiso 1 1 d . U . . .
N1 N 0.71377(5) 0.51922(11) 0.67588(5) 0.0157(2) Uani 1 1 d . . . . .
H1A H 0.707815 0.473011 0.706197 0.019 Uiso 1 1 calc R U . . .
N2 N 0.68829(5) 0.72236(11) 0.63722(5) 0.0149(2) Uani 1 1 d . . . . .
C1 C 0.66397(5) 0.59451(12) 0.64708(5) 0.0151(2) Uani 1 1 d . . . . .
H1 H 0.630765 0.602682 0.673199 0.018 Uiso 1 1 calc R U . . .
C2 C 0.74333(6) 0.72809(13) 0.61536(5) 0.0152(2) Uani 1 1 d . . . . .
C3 C 0.78176(6) 0.62069(13) 0.61861(5) 0.0155(2) Uani 1 1 d . . . . .
C4 C 0.76847(6) 0.52096(13) 0.65587(5) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.63726(6) 0.52719(13) 0.59240(6) 0.0160(2) Uani 1 1 d . . . . .
C6 C 0.61853(6) 0.40011(14) 0.59715(6) 0.0201(3) Uani 1 1 d . . . . .
H6 H 0.622339 0.359508 0.633598 0.024 Uiso 1 1 calc R U . . .
C7 C 0.59443(7) 0.33292(15) 0.54906(7) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.581744 0.246630 0.553004 0.030 Uiso 1 1 calc R U . . .
C8 C 0.58847(7) 0.38963(16) 0.49495(6) 0.0268(3) Uani 1 1 d . . . . .
C9 C 0.60700(7) 0.51617(16) 0.49070(6) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.603193 0.556657 0.454221 0.031 Uiso 1 1 calc R U . . .
C10 C 0.63104(6) 0.58497(14) 0.53875(6) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.643222 0.671602 0.534841 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56284(11) 0.3172(2) 0.44242(8) 0.0443(5) Uani 1 1 d . . . . .
H11A H 0.564840 0.225069 0.450337 0.066 Uiso 1 1 calc R U . . .
H11B H 0.587102 0.336907 0.410634 0.066 Uiso 1 1 calc R U . . .
H11C H 0.519867 0.342406 0.432019 0.066 Uiso 1 1 calc R U . . .
C12 C 0.65196(6) 0.83243(13) 0.64740(6) 0.0160(2) Uani 1 1 d . . . . .
C13 C 0.58899(6) 0.83166(14) 0.62912(6) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.570196 0.757903 0.611172 0.024 Uiso 1 1 calc R U . . .
C14 C 0.55414(7) 0.94017(15) 0.63750(6) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.511227 0.940537 0.625323 0.029 Uiso 1 1 calc R U . . .
C15 C 0.58160(7) 1.04758(15) 0.66347(7) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.557746 1.122265 0.668059 0.031 Uiso 1 1 calc R U . . .
C16 C 0.64413(7) 1.04665(14) 0.68291(7) 0.0249(3) Uani 1 1 d . . . . .
H16 H 0.662668 1.120078 0.701379 0.030 Uiso 1 1 calc R U . . .
C17 C 0.67943(6) 0.93839(14) 0.67532(6) 0.0197(3) Uani 1 1 d . . . . .
H17 H 0.721938 0.936854 0.689091 0.024 Uiso 1 1 calc R U . . .
C18 C 0.76127(6) 0.84907(14) 0.58728(6) 0.0208(3) Uani 1 1 d . . . . .
H18A H 0.781636 0.828172 0.553137 0.031 Uiso 1 1 calc R U . . .
H18B H 0.789596 0.898009 0.614210 0.031 Uiso 1 1 calc R U . . .
H18C H 0.724346 0.900319 0.576102 0.031 Uiso 1 1 calc R U . . .
C19 C 0.83870(6) 0.61996(13) 0.58835(6) 0.0172(2) Uani 1 1 d . . . . .
C20 C 0.88888(6) 0.69865(14) 0.60583(6) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.887268 0.753882 0.637831 0.023 Uiso 1 1 calc R U . . .
C21 C 0.94127(6) 0.69670(15) 0.57667(7) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.975377 0.749959 0.589048 0.028 Uiso 1 1 calc R U . . .
C22 C 0.94380(7) 0.61720(16) 0.52958(7) 0.0262(3) Uani 1 1 d . . . . .
H22 H 0.979486 0.616256 0.509589 0.031 Uiso 1 1 calc R U . . .
C23 C 0.89431(8) 0.53949(17) 0.51189(7) 0.0307(3) Uani 1 1 d . . . . .
H23 H 0.895966 0.485204 0.479572 0.037 Uiso 1 1 calc R U . . .
C24 C 0.84188(7) 0.54016(17) 0.54115(7) 0.0272(3) Uani 1 1 d . . . . .
H24 H 0.808128 0.485894 0.528827 0.033 Uiso 1 1 calc R U . . .
C25 C 0.81130(6) 0.41657(14) 0.67543(6) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.87411(7) 0.43699(18) 0.68957(6) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.891090 0.520243 0.686784 0.033 Uiso 1 1 calc R U . . .
C27 C 0.91179(8) 0.3341(2) 0.70786(7) 0.0387(5) Uani 1 1 d . . . . .
H27 H 0.954616 0.347815 0.717740 0.046 Uiso 1 1 calc R U . . .
C28 C 0.88779(9) 0.2126(2) 0.71182(7) 0.0407(5) Uani 1 1 d . . . . .
H28 H 0.914086 0.143212 0.724118 0.049 Uiso 1 1 calc R U . . .
C29 C 0.82555(9) 0.19179(18) 0.69791(8) 0.0351(4) Uani 1 1 d . . . . .
H29 H 0.808958 0.108135 0.700503 0.042 Uiso 1 1 calc R U . . .
C30 C 0.78728(7) 0.29350(15) 0.68014(7) 0.0259(3) Uani 1 1 d . . . . .
H30 H 0.744363 0.279274 0.671099 0.031 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
Cl2 C31 1.7686(15) . ?
C31 H1B 0.90(2) . ?
C31 H1B 0.90(2) 2_656 ?
N1 C4 1.3274(16) . ?
N1 C1 1.4499(16) . ?
N1 H1A 0.8800 . ?
N2 C2 1.3556(16) . ?
N2 C12 1.4304(16) . ?
N2 C1 1.4639(17) . ?
C1 C5 1.5238(18) . ?
C1 H1 1.0000 . ?
C2 C3 1.3976(18) . ?
C2 C18 1.4955(19) . ?
C3 C4 1.4089(18) . ?
C3 C19 1.4940(17) . ?
C4 C25 1.4774(18) . ?
C5 C10 1.3892(18) . ?
C5 C6 1.3964(19) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(2) . ?
C8 C11 1.503(2) . ?
C9 C10 1.392(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.3894(19) . ?
C12 C13 1.3962(18) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.393(2) . ?
C19 C20 1.396(2) . ?
C20 C21 1.3922(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 C30 1.397(2) . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
Cl2 C31 Cl2 111.64(14) 2_656 . ?
Cl2 C31 H1B 108.0(15) 2_656 . ?
Cl2 C31 H1B 109.3(15) . . ?
Cl2 C31 H1B 109.3(15) 2_656 2_656 ?
Cl2 C31 H1B 108.0(15) . 2_656 ?
H1B C31 H1B 111(3) . 2_656 ?
C4 N1 C1 119.07(11) . . ?
C4 N1 H1A 120.5 . . ?
C1 N1 H1A 120.5 . . ?
C2 N2 C12 123.79(11) . . ?
C2 N2 C1 116.75(11) . . ?
C12 N2 C1 119.34(10) . . ?
N1 C1 N2 107.56(10) . . ?
N1 C1 C5 110.12(11) . . ?
N2 C1 C5 113.64(10) . . ?
N1 C1 H1 108.5 . . ?
N2 C1 H1 108.5 . . ?
C5 C1 H1 108.5 . . ?
N2 C2 C3 119.61(12) . . ?
N2 C2 C18 119.13(11) . . ?
C3 C2 C18 121.25(11) . . ?
C2 C3 C4 117.77(11) . . ?
C2 C3 C19 120.14(12) . . ?
C4 C3 C19 121.74(11) . . ?
N1 C4 C3 118.70(11) . . ?
N1 C4 C25 116.32(12) . . ?
C3 C4 C25 124.98(12) . . ?
C10 C5 C6 118.89(13) . . ?
C10 C5 C1 123.66(12) . . ?
C6 C5 C1 117.44(11) . . ?
C7 C6 C5 120.41(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.17(14) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 117.99(14) . . ?
C9 C8 C11 120.43(14) . . ?
C7 C8 C11 121.58(15) . . ?
C8 C9 C10 121.41(14) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 120.12(13) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 120.78(12) . . ?
C17 C12 N2 119.94(11) . . ?
C13 C12 N2 119.28(12) . . ?
C14 C13 C12 119.17(14) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.34(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.22(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.05(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C17 C16 119.38(13) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.88(13) . . ?
C24 C19 C3 119.56(13) . . ?
C20 C19 C3 121.56(12) . . ?
C21 C20 C19 120.42(13) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.18(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.77(13) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.39(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.36(15) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 119.36(14) . . ?
C26 C25 C4 122.42(14) . . ?
C30 C25 C4 118.22(12) . . ?
C25 C26 C27 119.33(17) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.94(16) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.98(15) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.80(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.58(16) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?

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
C4 N1 C1 N2 -46.93(15) . . . . ?
C4 N1 C1 C5 77.39(14) . . . . ?
C2 N2 C1 N1 46.48(14) . . . . ?
C12 N2 C1 N1 -137.40(11) . . . . ?
C2 N2 C1 C5 -75.69(14) . . . . ?
C12 N2 C1 C5 100.44(13) . . . . ?
C12 N2 C2 C3 165.86(12) . . . . ?
C1 N2 C2 C3 -18.20(17) . . . . ?
C12 N2 C2 C18 -15.13(18) . . . . ?
C1 N2 C2 C18 160.81(12) . . . . ?
N2 C2 C3 C4 -14.36(18) . . . . ?
C18 C2 C3 C4 166.65(12) . . . . ?
N2 C2 C3 C19 172.30(12) . . . . ?
C18 C2 C3 C19 -6.69(19) . . . . ?
C1 N1 C4 C3 17.73(18) . . . . ?
C1 N1 C4 C25 -162.82(12) . . . . ?
C2 C3 C4 N1 14.95(18) . . . . ?
C19 C3 C4 N1 -171.83(12) . . . . ?
C2 C3 C4 C25 -164.45(13) . . . . ?
C19 C3 C4 C25 8.8(2) . . . . ?
N1 C1 C5 C10 -126.46(13) . . . . ?
N2 C1 C5 C10 -5.72(17) . . . . ?
N1 C1 C5 C6 53.17(15) . . . . ?
N2 C1 C5 C6 173.90(11) . . . . ?
C10 C5 C6 C7 0.3(2) . . . . ?
C1 C5 C6 C7 -179.35(13) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C6 C7 C8 C11 179.51(17) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C11 C8 C9 C10 -179.80(17) . . . . ?
C6 C5 C10 C9 -0.6(2) . . . . ?
C1 C5 C10 C9 179.05(13) . . . . ?
C8 C9 C10 C5 0.3(2) . . . . ?
C2 N2 C12 C17 -47.10(18) . . . . ?
C1 N2 C12 C17 137.06(13) . . . . ?
C2 N2 C12 C13 133.03(13) . . . . ?
C1 N2 C12 C13 -42.81(17) . . . . ?
C17 C12 C13 C14 2.1(2) . . . . ?
N2 C12 C13 C14 -178.06(12) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C15 C16 C17 1.2(2) . . . . ?
C13 C12 C17 C16 -2.7(2) . . . . ?
N2 C12 C17 C16 177.44(13) . . . . ?
C15 C16 C17 C12 1.1(2) . . . . ?
C2 C3 C19 C24 -110.89(16) . . . . ?
C4 C3 C19 C24 76.04(17) . . . . ?
C2 C3 C19 C20 68.39(17) . . . . ?
C4 C3 C19 C20 -104.68(16) . . . . ?
C24 C19 C20 C21 -0.3(2) . . . . ?
C3 C19 C20 C21 -179.61(13) . . . . ?
C19 C20 C21 C22 0.6(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C20 C19 C24 C23 -0.2(2) . . . . ?
C3 C19 C24 C23 179.11(14) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
N1 C4 C25 C26 -139.95(14) . . . . ?
C3 C4 C25 C26 39.5(2) . . . . ?
N1 C4 C25 C30 39.55(18) . . . . ?
C3 C4 C25 C30 -141.04(14) . . . . ?
C30 C25 C26 C27 0.3(2) . . . . ?
C4 C25 C26 C27 179.83(14) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 0.9(2) . . . . ?
C26 C25 C30 C29 -0.9(2) . . . . ?
C4 C25 C30 C29 179.54(14) . . . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.060



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
