# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_VP028_DCM_CH3OH
_database_code_depnum_ccdc_archive 'CCDC 2483441'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H43 N4'
_chemical_formula_sum            'C57 H43 N4'
_chemical_formula_weight         783.95

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5314(7)
_cell_length_b                   13.3027(9)
_cell_length_c                   14.2917(10)
_cell_angle_alpha                68.818(7)
_cell_angle_beta                 70.202(6)
_cell_angle_gamma                66.085(6)
_cell_volume                     1978.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    5750
_cell_measurement_theta_min      3.3840
_cell_measurement_theta_max      75.5290

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_oxdiff_exptl_absorpt_empirical_full_max 1.601
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26031
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         78.748
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7791
_reflns_number_gt                4421
_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       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2018)'
_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)+(0.0922P)²+1.6574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7791
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1872
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 -0.0148(3) 0.9212(3) 0.6949(3) 0.0348(8) Uani 1 1 d . . . . .
C1 C -0.1975(3) 0.9492(3) 0.6531(3) 0.0326(9) Uani 1 1 d . . . . .
N2 N 0.1133(2) 0.8264(3) 0.5308(2) 0.0279(7) Uani 1 1 d . . . . .
C2 C -0.2639(4) 0.9730(3) 0.7468(4) 0.0397(10) Uani 1 1 d . . . . .
H2 H -0.224569 0.965540 0.796364 0.048 Uiso 1 1 calc R U . . .
N3 N -0.0097(2) 0.8679(3) 0.5496(2) 0.0308(7) Uani 1 1 d . . . . .
C3 C -0.3892(4) 1.0079(4) 0.7679(4) 0.0455(11) Uani 1 1 d . . . . .
H3 H -0.435131 1.023719 0.832198 0.055 Uiso 1 1 calc R U . . .
N4 N 0.3601(2) 0.7222(3) 0.4992(2) 0.0269(7) Uani 1 1 d . . . . .
C4 C -0.4456(4) 1.0193(4) 0.6957(4) 0.0460(11) Uani 1 1 d . . . . .
H4 H -0.530588 1.043326 0.710459 0.055 Uiso 1 1 calc R U . . .
C5 C -0.3814(4) 0.9966(4) 0.6028(4) 0.0450(11) Uani 1 1 d . . . . .
H5 H -0.421629 1.004465 0.553649 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2562(3) 0.9617(3) 0.5806(3) 0.0368(10) Uani 1 1 d . . . . .
H6 H -0.211248 0.946460 0.515963 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0642(3) 0.9095(3) 0.6317(3) 0.0305(9) Uani 1 1 d . . . . .
C8 C 0.1088(3) 0.8799(3) 0.6753(3) 0.0323(9) Uani 1 1 d . . . . .
C9 C 0.1755(3) 0.8256(3) 0.5956(3) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.1699(3) 0.8937(3) 0.7332(3) 0.0357(9) Uani 1 1 d . . . . .
H10 H 0.126647 0.931511 0.786482 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2937(4) 0.8518(4) 0.7123(3) 0.0371(10) Uani 1 1 d . . . . .
H11 H 0.334807 0.864006 0.750037 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3599(3) 0.7920(3) 0.6374(3) 0.0341(9) Uani 1 1 d . . . . .
H12 H 0.444710 0.761747 0.626603 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3027(3) 0.7766(3) 0.5787(3) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.1735(3) 0.7940(3) 0.4405(3) 0.0251(8) Uani 1 1 d . . . . .
C15 C 0.2990(3) 0.7439(3) 0.4260(3) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.1225(3) 0.8056(3) 0.3642(3) 0.0278(8) Uani 1 1 d . . . . .
H16 H 0.037836 0.828778 0.375298 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1958(3) 0.7832(3) 0.2694(3) 0.0254(8) Uani 1 1 d . . . . .
C18 C 0.3236(3) 0.7458(3) 0.2519(3) 0.0264(8) Uani 1 1 d . . . . .
C19 C 0.3733(3) 0.7071(3) 0.3401(3) 0.0262(8) Uani 1 1 d . . . . .
C20 C 0.4788(3) 0.6588(3) 0.4636(3) 0.0276(8) Uani 1 1 d . . . . .
C21 C 0.4901(3) 0.6421(3) 0.3686(3) 0.0271(8) Uani 1 1 d . . . . .
C22 C 0.5738(3) 0.6125(3) 0.5135(3) 0.0295(8) Uani 1 1 d . . . . .
H22 H 0.563834 0.623398 0.578425 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6815(3) 0.5508(3) 0.4639(3) 0.0319(9) Uani 1 1 d . . . . .
H23 H 0.748142 0.521784 0.494618 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.5280(3) 0.3711(3) 0.0269(8) Uani 1 1 d . . . . .
C25 C 0.5993(3) 0.5632(3) 0.3266(3) 0.0276(8) Uani 1 1 d . . . . .
C26 C 0.1421(3) 0.8000(3) 0.1860(3) 0.0262(8) Uani 1 1 d . . . . .
C27 C 0.2131(3) 0.7981(3) 0.0865(3) 0.0271(8) Uani 1 1 d . . . . .
C28 C 0.3414(3) 0.7832(3) 0.0642(3) 0.0276(8) Uani 1 1 d . . . . .
C29 C 0.3928(3) 0.7593(3) 0.1469(3) 0.0269(8) Uani 1 1 d . . . . .
C30 C 0.0200(3) 0.8085(3) 0.2063(3) 0.0283(8) Uani 1 1 d . . . . .
H30 H -0.027842 0.808964 0.273949 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0313(3) 0.8161(3) 0.1322(3) 0.0293(8) Uani 1 1 d . . . . .
C32 C 0.0394(3) 0.8212(3) 0.0315(3) 0.0312(9) Uani 1 1 d . . . . .
H32 H 0.004514 0.831444 -0.022239 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1581(3) 0.8116(3) 0.0097(3) 0.0303(8) Uani 1 1 d . . . . .
H33 H 0.204223 0.814065 -0.058852 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8193(3) 0.4692(3) 0.3167(3) 0.0289(8) Uani 1 1 d . . . . .
C35 C 0.8343(3) 0.4394(3) 0.2284(3) 0.0301(9) Uani 1 1 d . . . . .
C36 C 0.7283(3) 0.4567(3) 0.1932(3) 0.0305(9) Uani 1 1 d . . . . .
C37 C 0.6127(3) 0.5130(3) 0.2468(3) 0.0280(8) Uani 1 1 d . . . . .
C38 C 0.9222(3) 0.4512(3) 0.3488(3) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.911909 0.470958 0.409593 0.036 Uiso 1 1 calc R U . . .
C39 C 1.0382(3) 0.4056(3) 0.2944(3) 0.0328(9) Uani 1 1 d . . . . .
C40 C 1.0506(3) 0.3756(3) 0.2078(3) 0.0370(10) Uani 1 1 d . . . . .
H40 H 1.128705 0.343700 0.169878 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9512(3) 0.3909(4) 0.1740(3) 0.0361(10) Uani 1 1 d . . . . .
H41 H 0.962491 0.368658 0.114313 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4117(3) 0.7936(3) -0.0350(3) 0.0318(9) Uani 1 1 d . . . . .
H42 H 0.377376 0.806658 -0.089976 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5308(3) 0.7854(3) -0.0561(3) 0.0320(9) Uani 1 1 d . . . . .
H43 H 0.578441 0.789962 -0.124257 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5799(3) 0.7702(3) 0.0241(3) 0.0322(9) Uani 1 1 d . . . . .
H44 H 0.660323 0.768331 0.009813 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5138(3) 0.7583(3) 0.1222(3) 0.0285(8) Uani 1 1 d . . . . .
H45 H 0.548469 0.748989 0.175708 0.034 Uiso 1 1 calc R U . . .
C46 C -0.1581(3) 0.8100(3) 0.1567(3) 0.0298(9) Uani 1 1 d . . . . .
C47 C -0.2149(3) 0.7895(3) 0.2709(3) 0.0349(9) Uani 1 1 d . . . . .
H47A H -0.294644 0.784582 0.283234 0.052 Uiso 1 1 calc R U . . .
H47B H -0.221947 0.852592 0.295106 0.052 Uiso 1 1 calc R U . . .
H47C H -0.164719 0.718020 0.308348 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7386(3) 0.4172(3) 0.1117(3) 0.0347(9) Uani 1 1 d . . . . .
H48 H 0.816026 0.383872 0.073605 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6381(3) 0.4254(3) 0.0850(3) 0.0359(9) Uani 1 1 d . . . . .
H49 H 0.646192 0.401296 0.027206 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5249(3) 0.4698(3) 0.1445(3) 0.0322(9) Uani 1 1 d . . . . .
H50 H 0.455652 0.470725 0.130348 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5131(3) 0.5117(3) 0.2228(3) 0.0293(8) Uani 1 1 d . . . . .
H51 H 0.435226 0.540979 0.262519 0.035 Uiso 1 1 calc R U . . .
C52 C 1.1456(3) 0.3973(3) 0.3309(3) 0.0341(9) Uani 1 1 d . . . . .
C53 C 1.1341(3) 0.3386(4) 0.4453(3) 0.0361(10) Uani 1 1 d . . . . .
H53A H 1.206710 0.326662 0.465324 0.054 Uiso 1 1 calc R U . . .
H53B H 1.123784 0.264897 0.459552 0.054 Uiso 1 1 calc R U . . .
H53C H 1.064481 0.386394 0.484818 0.054 Uiso 1 1 calc R U . . .
C54 C -0.1483(3) 0.7108(3) 0.1204(3) 0.0362(10) Uani 1 1 d . . . . .
H54A H -0.226497 0.699269 0.142365 0.054 Uiso 1 1 calc R U . . .
H54B H -0.089245 0.641353 0.150447 0.054 Uiso 1 1 calc R U . . .
H54C H -0.123010 0.728348 0.045084 0.054 Uiso 1 1 calc R U . . .
C55 C -0.2378(3) 0.9217(4) 0.0982(4) 0.0420(11) Uani 1 1 d . . . . .
H55A H -0.316931 0.915617 0.110065 0.063 Uiso 1 1 calc R U . . .
H55B H -0.200804 0.935706 0.024341 0.063 Uiso 1 1 calc R U . . .
H55C H -0.246369 0.984940 0.122981 0.063 Uiso 1 1 calc R U . . .
C56 C 1.1478(3) 0.5180(3) 0.3081(4) 0.0407(10) Uani 1 1 d . . . . .
H56A H 1.217185 0.514523 0.327739 0.061 Uiso 1 1 calc R U . . .
H56B H 1.074107 0.561860 0.347519 0.061 Uiso 1 1 calc R U . . .
H56C H 1.153639 0.554854 0.234310 0.061 Uiso 1 1 calc R U . . .
C57 C 1.2643(3) 0.3301(4) 0.2705(3) 0.0373(10) Uani 1 1 d . . . . .
H57A H 1.331424 0.327752 0.292685 0.056 Uiso 1 1 calc R U . . .
H57B H 1.272240 0.367535 0.196632 0.056 Uiso 1 1 calc R U . . .
H57C H 1.264992 0.252339 0.283585 0.056 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 C7 1.336(5) . ?
N1 C8 1.381(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.390(6) . ?
C1 C7 1.490(5) . ?
N2 N3 1.374(4) . ?
N2 C14 1.379(5) . ?
N2 C9 1.392(4) . ?
C2 C3 1.401(6) . ?
C2 H2 0.9500 . ?
N3 C7 1.330(5) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
N4 C15 1.381(4) . ?
N4 C13 1.397(5) . ?
N4 C20 1.401(4) . ?
C4 C5 1.367(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C10 1.399(5) . ?
C8 C9 1.407(5) . ?
C9 C13 1.426(5) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C14 C16 1.374(5) . ?
C14 C15 1.411(4) . ?
C15 C19 1.380(5) . ?
C16 C17 1.412(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(5) . ?
C17 C26 1.467(5) . ?
C18 C19 1.431(5) . ?
C18 C29 1.445(5) . ?
C19 C21 1.477(4) . ?
C20 C22 1.402(5) . ?
C20 C21 1.406(5) . ?
C21 C25 1.438(5) . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.427(5) . ?
C24 C34 1.475(5) . ?
C25 C37 1.451(5) . ?
C26 C27 1.401(5) . ?
C26 C30 1.421(5) . ?
C27 C33 1.408(5) . ?
C27 C28 1.472(5) . ?
C28 C42 1.384(5) . ?
C28 C29 1.411(5) . ?
C29 C45 1.430(5) . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(5) . ?
C31 C46 1.536(5) . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 C38 1.414(5) . ?
C35 C41 1.412(5) . ?
C35 C36 1.480(5) . ?
C36 C48 1.390(5) . ?
C36 C37 1.425(5) . ?
C37 C51 1.410(5) . ?
C38 C39 1.395(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(6) . ?
C39 C52 1.552(5) . ?
C40 C41 1.398(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.355(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.515(6) . ?
C46 C54 1.532(5) . ?
C46 C55 1.540(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.389(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.363(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.522(6) . ?
C52 C56 1.528(6) . ?
C52 C57 1.538(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C7 N1 C8 115.7(3) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 C7 119.6(4) . . ?
C6 C1 C7 120.8(4) . . ?
N3 N2 C14 117.2(3) . . ?
N3 N2 C9 121.7(3) . . ?
C14 N2 C9 120.9(3) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C7 N3 N2 115.5(3) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C15 N4 C13 118.9(3) . . ?
C15 N4 C20 106.4(3) . . ?
C13 N4 C20 133.9(3) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N3 C7 N1 128.4(3) . . ?
N3 C7 C1 114.5(3) . . ?
N1 C7 C1 117.1(3) . . ?
N1 C8 C10 120.3(4) . . ?
N1 C8 C9 120.8(3) . . ?
C10 C8 C9 118.9(3) . . ?
N2 C9 C8 117.5(3) . . ?
N2 C9 C13 121.3(3) . . ?
C8 C9 C13 121.2(3) . . ?
C11 C10 C8 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 N4 125.1(3) . . ?
C12 C13 C9 118.1(4) . . ?
N4 C13 C9 116.6(3) . . ?
C16 C14 N2 126.1(3) . . ?
C16 C14 C15 117.6(3) . . ?
N2 C14 C15 116.3(3) . . ?
C19 C15 N4 112.7(3) . . ?
C19 C15 C14 124.1(3) . . ?
N4 C15 C14 123.1(3) . . ?
C14 C16 C17 120.1(3) . . ?
C14 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 C26 120.5(3) . . ?
C18 C17 C26 118.6(3) . . ?
C17 C18 C19 117.0(3) . . ?
C17 C18 C29 118.5(3) . . ?
C19 C18 C29 124.3(3) . . ?
C15 C19 C18 116.8(3) . . ?
C15 C19 C21 104.2(3) . . ?
C18 C19 C21 138.7(3) . . ?
N4 C20 C22 127.6(3) . . ?
N4 C20 C21 109.3(3) . . ?
C22 C20 C21 123.0(3) . . ?
C20 C21 C25 118.5(3) . . ?
C20 C21 C19 106.7(3) . . ?
C25 C21 C19 134.5(3) . . ?
C23 C22 C20 116.7(4) . . ?
C23 C22 H22 121.7 . . ?
C20 C22 H22 121.7 . . ?
C22 C23 C24 123.7(3) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 C34 121.4(3) . . ?
C25 C24 C34 119.0(3) . . ?
C24 C25 C21 116.9(3) . . ?
C24 C25 C37 118.3(3) . . ?
C21 C25 C37 124.7(3) . . ?
C27 C26 C30 118.7(3) . . ?
C27 C26 C17 120.4(3) . . ?
C30 C26 C17 120.7(3) . . ?
C26 C27 C33 118.3(3) . . ?
C26 C27 C28 120.1(3) . . ?
C33 C27 C28 121.6(3) . . ?
C42 C28 C29 119.6(3) . . ?
C42 C28 C27 122.0(3) . . ?
C29 C28 C27 118.5(3) . . ?
C28 C29 C45 117.4(3) . . ?
C28 C29 C18 121.5(3) . . ?
C45 C29 C18 120.8(3) . . ?
C31 C30 C26 122.6(4) . . ?
C31 C30 H30 118.7 . . ?
C26 C30 H30 118.7 . . ?
C30 C31 C32 117.8(3) . . ?
C30 C31 C46 122.7(4) . . ?
C32 C31 C46 119.4(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C27 121.5(4) . . ?
C32 C33 H33 119.3 . . ?
C27 C33 H33 119.3 . . ?
C35 C34 C38 118.8(3) . . ?
C35 C34 C24 120.7(3) . . ?
C38 C34 C24 120.2(3) . . ?
C34 C35 C41 119.2(3) . . ?
C34 C35 C36 120.1(3) . . ?
C41 C35 C36 120.7(3) . . ?
C48 C36 C37 119.7(3) . . ?
C48 C36 C35 121.9(3) . . ?
C37 C36 C35 118.4(3) . . ?
C51 C37 C36 116.9(3) . . ?
C51 C37 C25 122.0(3) . . ?
C36 C37 C25 121.0(3) . . ?
C39 C38 C34 122.5(4) . . ?
C39 C38 H38 118.8 . . ?
C34 C38 H38 118.8 . . ?
C40 C39 C38 117.6(3) . . ?
C40 C39 C52 123.6(3) . . ?
C38 C39 C52 118.8(3) . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C35 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C35 C41 H41 119.9 . . ?
C28 C42 C43 121.6(4) . . ?
C28 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 119.1(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C29 121.3(3) . . ?
C44 C45 H45 119.3 . . ?
C29 C45 H45 119.3 . . ?
C47 C46 C54 108.7(3) . . ?
C47 C46 C31 112.2(3) . . ?
C54 C46 C31 107.8(3) . . ?
C47 C46 C55 109.3(3) . . ?
C54 C46 C55 109.3(3) . . ?
C31 C46 C55 109.6(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C36 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C36 C48 H48 119.3 . . ?
C48 C49 C50 118.8(4) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C37 122.1(4) . . ?
C50 C51 H51 118.9 . . ?
C37 C51 H51 118.9 . . ?
C53 C52 C56 110.7(3) . . ?
C53 C52 C57 109.1(3) . . ?
C56 C52 C57 107.9(3) . . ?
C53 C52 C39 110.6(3) . . ?
C56 C52 C39 108.1(3) . . ?
C57 C52 C39 110.4(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 109.5 . . ?
C46 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C46 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
C6 C1 C2 C3 0.8(6) . . . . ?
C7 C1 C2 C3 -178.6(4) . . . . ?
C14 N2 N3 C7 -173.2(3) . . . . ?
C9 N2 N3 C7 1.6(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C7 C1 C6 C5 178.6(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
N2 N3 C7 N1 3.7(6) . . . . ?
N2 N3 C7 C1 -177.4(3) . . . . ?
C8 N1 C7 N3 -3.4(6) . . . . ?
C8 N1 C7 C1 177.7(3) . . . . ?
C2 C1 C7 N3 167.3(4) . . . . ?
C6 C1 C7 N3 -12.1(5) . . . . ?
C2 C1 C7 N1 -13.7(5) . . . . ?
C6 C1 C7 N1 167.0(4) . . . . ?
C7 N1 C8 C10 176.3(4) . . . . ?
C7 N1 C8 C9 -2.2(5) . . . . ?
N3 N2 C9 C8 -6.5(5) . . . . ?
C14 N2 C9 C8 168.1(3) . . . . ?
N3 N2 C9 C13 176.5(3) . . . . ?
C14 N2 C9 C13 -8.9(5) . . . . ?
N1 C8 C9 N2 6.8(5) . . . . ?
C10 C8 C9 N2 -171.8(3) . . . . ?
N1 C8 C9 C13 -176.2(4) . . . . ?
C10 C8 C9 C13 5.2(6) . . . . ?
N1 C8 C10 C11 -179.9(4) . . . . ?
C9 C8 C10 C11 -1.3(6) . . . . ?
C8 C10 C11 C12 -2.5(6) . . . . ?
C10 C11 C12 C13 2.4(6) . . . . ?
C11 C12 C13 N4 177.4(4) . . . . ?
C11 C12 C13 C9 1.4(6) . . . . ?
C15 N4 C13 C12 -159.1(4) . . . . ?
C20 N4 C13 C12 9.0(7) . . . . ?
C15 N4 C13 C9 17.0(5) . . . . ?
C20 N4 C13 C9 -174.9(4) . . . . ?
N2 C9 C13 C12 171.6(3) . . . . ?
C8 C9 C13 C12 -5.2(6) . . . . ?
N2 C9 C13 N4 -4.7(5) . . . . ?
C8 C9 C13 N4 178.4(3) . . . . ?
N3 N2 C14 C16 4.2(5) . . . . ?
C9 N2 C14 C16 -170.6(4) . . . . ?
N3 N2 C14 C15 -175.6(3) . . . . ?
C9 N2 C14 C15 9.6(5) . . . . ?
C13 N4 C15 C19 165.7(3) . . . . ?
C20 N4 C15 C19 -5.4(4) . . . . ?
C13 N4 C15 C14 -16.9(5) . . . . ?
C20 N4 C15 C14 172.0(3) . . . . ?
C16 C14 C15 C19 0.5(6) . . . . ?
N2 C14 C15 C19 -179.7(3) . . . . ?
C16 C14 C15 N4 -176.6(3) . . . . ?
N2 C14 C15 N4 3.2(5) . . . . ?
N2 C14 C16 C17 171.3(3) . . . . ?
C15 C14 C16 C17 -8.9(5) . . . . ?
C14 C16 C17 C18 1.4(5) . . . . ?
C14 C16 C17 C26 -177.4(3) . . . . ?
C16 C17 C18 C19 14.2(5) . . . . ?
C26 C17 C18 C19 -167.0(3) . . . . ?
C16 C17 C18 C29 -160.2(3) . . . . ?
C26 C17 C18 C29 18.6(5) . . . . ?
N4 C15 C19 C18 -167.6(3) . . . . ?
C14 C15 C19 C18 15.0(5) . . . . ?
N4 C15 C19 C21 8.1(4) . . . . ?
C14 C15 C19 C21 -169.3(3) . . . . ?
C17 C18 C19 C15 -21.6(5) . . . . ?
C29 C18 C19 C15 152.4(3) . . . . ?
C17 C18 C19 C21 164.8(4) . . . . ?
C29 C18 C19 C21 -21.2(7) . . . . ?
C15 N4 C20 C22 -177.1(4) . . . . ?
C13 N4 C20 C22 13.8(7) . . . . ?
C15 N4 C20 C21 0.1(4) . . . . ?
C13 N4 C20 C21 -169.0(4) . . . . ?
N4 C20 C21 C25 -169.7(3) . . . . ?
C22 C20 C21 C25 7.7(6) . . . . ?
N4 C20 C21 C19 4.6(4) . . . . ?
C22 C20 C21 C19 -178.0(3) . . . . ?
C15 C19 C21 C20 -7.5(4) . . . . ?
C18 C19 C21 C20 166.6(4) . . . . ?
C15 C19 C21 C25 165.5(4) . . . . ?
C18 C19 C21 C25 -20.4(8) . . . . ?
N4 C20 C22 C23 178.2(4) . . . . ?
C21 C20 C22 C23 1.4(6) . . . . ?
C20 C22 C23 C24 -3.1(6) . . . . ?
C22 C23 C24 C25 -4.4(6) . . . . ?
C22 C23 C24 C34 174.8(4) . . . . ?
C23 C24 C25 C21 13.2(5) . . . . ?
C34 C24 C25 C21 -166.1(3) . . . . ?
C23 C24 C25 C37 -163.6(4) . . . . ?
C34 C24 C25 C37 17.2(5) . . . . ?
C20 C21 C25 C24 -14.6(5) . . . . ?
C19 C21 C25 C24 173.0(4) . . . . ?
C20 C21 C25 C37 161.9(4) . . . . ?
C19 C21 C25 C37 -10.5(7) . . . . ?
C16 C17 C26 C27 168.3(3) . . . . ?
C18 C17 C26 C27 -10.5(5) . . . . ?
C16 C17 C26 C30 -17.2(5) . . . . ?
C18 C17 C26 C30 163.9(3) . . . . ?
C30 C26 C27 C33 3.8(5) . . . . ?
C17 C26 C27 C33 178.3(3) . . . . ?
C30 C26 C27 C28 -176.7(3) . . . . ?
C17 C26 C27 C28 -2.2(5) . . . . ?
C26 C27 C28 C42 -172.6(4) . . . . ?
C33 C27 C28 C42 6.9(6) . . . . ?
C26 C27 C28 C29 6.5(5) . . . . ?
C33 C27 C28 C29 -174.0(4) . . . . ?
C42 C28 C29 C45 6.2(5) . . . . ?
C27 C28 C29 C45 -172.9(3) . . . . ?
C42 C28 C29 C18 -179.0(3) . . . . ?
C27 C28 C29 C18 1.9(5) . . . . ?
C17 C18 C29 C28 -14.6(5) . . . . ?
C19 C18 C29 C28 171.4(3) . . . . ?
C17 C18 C29 C45 160.1(3) . . . . ?
C19 C18 C29 C45 -13.9(5) . . . . ?
C27 C26 C30 C31 -0.7(5) . . . . ?
C17 C26 C30 C31 -175.3(3) . . . . ?
C26 C30 C31 C32 -3.2(5) . . . . ?
C26 C30 C31 C46 172.0(3) . . . . ?
C30 C31 C32 C33 4.0(5) . . . . ?
C46 C31 C32 C33 -171.3(4) . . . . ?
C31 C32 C33 C27 -1.0(6) . . . . ?
C26 C27 C33 C32 -3.0(6) . . . . ?
C28 C27 C33 C32 177.5(4) . . . . ?
C23 C24 C34 C35 175.1(4) . . . . ?
C25 C24 C34 C35 -5.7(5) . . . . ?
C23 C24 C34 C38 -10.4(5) . . . . ?
C25 C24 C34 C38 168.8(4) . . . . ?
C38 C34 C35 C41 0.8(6) . . . . ?
C24 C34 C35 C41 175.3(4) . . . . ?
C38 C34 C35 C36 179.7(3) . . . . ?
C24 C34 C35 C36 -5.7(5) . . . . ?
C34 C35 C36 C48 -173.1(4) . . . . ?
C41 C35 C36 C48 5.9(6) . . . . ?
C34 C35 C36 C37 5.3(5) . . . . ?
C41 C35 C36 C37 -175.8(4) . . . . ?
C48 C36 C37 C51 8.5(5) . . . . ?
C35 C36 C37 C51 -169.9(3) . . . . ?
C48 C36 C37 C25 -175.0(4) . . . . ?
C35 C36 C37 C25 6.6(5) . . . . ?
C24 C25 C37 C51 158.4(3) . . . . ?
C21 C25 C37 C51 -18.0(6) . . . . ?
C24 C25 C37 C36 -17.9(5) . . . . ?
C21 C25 C37 C36 165.7(4) . . . . ?
C35 C34 C38 C39 0.6(6) . . . . ?
C24 C34 C38 C39 -174.0(4) . . . . ?
C34 C38 C39 C40 -1.3(6) . . . . ?
C34 C38 C39 C52 175.5(4) . . . . ?
C38 C39 C40 C41 0.6(6) . . . . ?
C52 C39 C40 C41 -176.0(4) . . . . ?
C39 C40 C41 C35 0.7(6) . . . . ?
C34 C35 C41 C40 -1.4(6) . . . . ?
C36 C35 C41 C40 179.7(4) . . . . ?
C29 C28 C42 C43 -2.5(6) . . . . ?
C27 C28 C42 C43 176.6(4) . . . . ?
C28 C42 C43 C44 -2.3(6) . . . . ?
C42 C43 C44 C45 3.1(6) . . . . ?
C43 C44 C45 C29 0.8(6) . . . . ?
C28 C29 C45 C44 -5.4(5) . . . . ?
C18 C29 C45 C44 179.7(4) . . . . ?
C30 C31 C46 C47 -2.6(5) . . . . ?
C32 C31 C46 C47 172.5(3) . . . . ?
C30 C31 C46 C54 -122.2(4) . . . . ?
C32 C31 C46 C54 52.9(4) . . . . ?
C30 C31 C46 C55 118.9(4) . . . . ?
C32 C31 C46 C55 -66.0(4) . . . . ?
C37 C36 C48 C49 -3.8(6) . . . . ?
C35 C36 C48 C49 174.5(4) . . . . ?
C36 C48 C49 C50 -2.9(6) . . . . ?
C48 C49 C50 C51 4.7(6) . . . . ?
C49 C50 C51 C37 0.4(6) . . . . ?
C36 C37 C51 C50 -6.9(6) . . . . ?
C25 C37 C51 C50 176.6(4) . . . . ?
C40 C39 C52 C53 -132.1(4) . . . . ?
C38 C39 C52 C53 51.4(5) . . . . ?
C40 C39 C52 C56 106.6(4) . . . . ?
C38 C39 C52 C56 -70.0(5) . . . . ?
C40 C39 C52 C57 -11.2(5) . . . . ?
C38 C39 C52 C57 172.2(4) . . . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.070



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and methanol'
