# Supplementary Information (SI) 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. 
# 
#######################################################################

data_2GP
_database_code_depnum_ccdc_archive 'CCDC 2359842'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-06-01 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H36 N8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49.50 H37 Cl N8'
_chemical_formula_weight         779.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.982(3)
_cell_length_b                   12.019(2)
_cell_length_c                   23.870(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90
_cell_volume                     3976.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47926
_cell_measurement_theta_min      1.282
_cell_measurement_theta_max      31.075

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92549
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         31.075
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17263
_reflns_number_gt                15309
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied to all
atoms. Geometric restrains (SAME, SADI) have neen used for disordered 
fragments. Disordered solvent molecules have been found in crystal voids.
Electron density contribution that couldn't be modelled have been removed 
with Platon SQUEEZE routine. Estimated contribution of these solvent molecules
have been included in the reported crystal properties.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+0.7499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         17263
_refine_ls_number_parameters     560
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_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
N5 N 0.41664(4) 0.56933(5) 0.35704(2) 0.01955(10) Uani 1 1 d . . . . .
N1 N 0.29762(4) 0.55858(6) 0.15615(2) 0.02191(11) Uani 1 1 d . . . . .
N3 N 0.14754(4) 0.32669(5) 0.28807(3) 0.02213(11) Uani 1 1 d . . . . .
N N 0.48513(6) 0.70775(7) 0.24056(3) 0.03107(14) Uani 1 1 d . . . . .
C6 C 0.35058(5) 0.52685(5) 0.31226(3) 0.01877(10) Uani 1 1 d . . . . .
C1 C 0.35336(5) 0.56467(6) 0.25674(3) 0.01947(11) Uani 1 1 d . . . . .
C2 C 0.28536(5) 0.52786(6) 0.21155(3) 0.01929(11) Uani 1 1 d . . . . .
C C 0.42602(5) 0.64369(6) 0.24679(3) 0.02279(12) Uani 1 1 d . . . . .
C4 C 0.21018(5) 0.41296(6) 0.27816(3) 0.01955(11) Uani 1 1 d . . . . .
C37 C 0.51566(5) 0.54078(6) 0.36018(3) 0.02002(11) Uani 1 1 d . . . . .
C43 C 0.37638(5) 0.61848(5) 0.40293(3) 0.01887(10) Uani 1 1 d . . . . .
C48 C 0.29722(5) 0.68932(6) 0.39135(3) 0.02288(12) Uani 1 1 d . . . . .
H48 H 0.274154 0.708508 0.353364 0.027 Uiso 1 1 calc R U . . .
C22 C 0.18700(5) 0.22494(6) 0.31136(3) 0.02363(12) Uani 1 1 d . . . . .
C13 C 0.21823(5) 0.60005(6) 0.11807(3) 0.02184(12) Uani 1 1 d . . . . .
C7 C 0.38121(5) 0.51980(7) 0.13420(3) 0.02424(13) Uani 1 1 d . . . . .
C28 C 0.04670(5) 0.33397(6) 0.27111(3) 0.02207(12) Uani 1 1 d . . . . .
C29 C -0.00250(6) 0.24323(7) 0.24455(3) 0.02687(13) Uani 1 1 d . . . . .
H29 H 0.031725 0.177632 0.237281 0.032 Uiso 1 1 calc R U . . .
C42 C 0.58642(5) 0.60606(6) 0.39146(3) 0.02404(12) Uani 1 1 d . . . . .
H42 H 0.568360 0.670375 0.410690 0.029 Uiso 1 1 calc R U . . .
C38 C 0.54363(5) 0.44723(7) 0.33167(3) 0.02621(13) Uani 1 1 d . . . . .
H38 H 0.496231 0.402077 0.310424 0.031 Uiso 1 1 calc R U . . .
C44 C 0.41237(6) 0.59491(7) 0.45882(3) 0.02554(13) Uani 1 1 d . . . . .
H44 H 0.467518 0.548664 0.467101 0.031 Uiso 1 1 calc R U . . .
C33 C -0.00370(6) 0.42978(7) 0.28192(3) 0.02603(13) Uani 1 1 d . . . . .
H33 H 0.029295 0.491124 0.300681 0.031 Uiso 1 1 calc R U . . .
C45 C 0.36764(7) 0.63901(8) 0.50253(3) 0.03022(15) Uani 1 1 d . . . . .
H45 H 0.392614 0.622869 0.540621 0.036 Uiso 1 1 calc R U . . .
C47 C 0.25187(6) 0.73204(7) 0.43528(4) 0.02819(14) Uani 1 1 d . . . . .
H47 H 0.196984 0.778745 0.427131 0.034 Uiso 1 1 calc R U . . .
C14 C 0.19057(6) 0.54925(8) 0.06581(3) 0.02813(14) Uani 1 1 d . . . . .
H14 H 0.224862 0.486432 0.054777 0.034 Uiso 1 1 calc R U . . .
C41 C 0.68316(6) 0.57685(8) 0.39440(3) 0.02913(15) Uani 1 1 d . . . . .
H41 H 0.730759 0.620926 0.416170 0.035 Uiso 1 1 calc R U . . .
C23 C 0.27057(6) 0.18078(7) 0.29431(4) 0.02804(14) Uani 1 1 d . . . . .
H23 H 0.302386 0.218800 0.267160 0.034 Uiso 1 1 calc R U . . .
C32 C -0.10304(6) 0.43517(8) 0.26502(4) 0.03118(15) Uani 1 1 d . . . . .
H32 H -0.137419 0.501043 0.271597 0.037 Uiso 1 1 calc R U . . .
C8 C 0.42574(6) 0.42019(7) 0.15318(4) 0.03073(15) Uani 1 1 d . . . . .
H8 H 0.403448 0.380191 0.183254 0.037 Uiso 1 1 calc R U . . .
C46 C 0.28680(6) 0.70642(7) 0.49103(4) 0.03030(15) Uani 1 1 d . . . . .
H46 H 0.255585 0.734845 0.521035 0.036 Uiso 1 1 calc R U . . .
C27 C 0.14037(6) 0.16939(8) 0.35122(4) 0.03061(15) Uani 1 1 d . . . . .
H27 H 0.084249 0.200402 0.363573 0.037 Uiso 1 1 calc R U . . .
C39 C 0.64102(6) 0.42005(9) 0.33436(4) 0.03425(18) Uani 1 1 d . . . . .
H39 H 0.659617 0.356997 0.314360 0.041 Uiso 1 1 calc R U . . .
C31 C -0.15186(6) 0.34499(8) 0.23869(4) 0.03308(17) Uani 1 1 d . . . . .
H31 H -0.219530 0.348856 0.227458 0.040 Uiso 1 1 calc R U . . .
C30 C -0.10144(6) 0.24910(8) 0.22882(4) 0.03171(16) Uani 1 1 d . . . . .
H30 H -0.134948 0.186996 0.211152 0.038 Uiso 1 1 calc R U . . .
C40 C 0.71110(6) 0.48395(9) 0.36590(4) 0.03463(18) Uani 1 1 d . . . . .
H40 H 0.777336 0.464506 0.367998 0.042 Uiso 1 1 calc R U . . .
C15 C 0.11228(6) 0.59152(10) 0.03005(4) 0.03572(19) Uani 1 1 d . . . . .
H15 H 0.092762 0.556726 -0.005349 0.043 Uiso 1 1 calc R U . . .
C12 C 0.41744(6) 0.58141(10) 0.09250(3) 0.03420(18) Uani 1 1 d . . . . .
H12 H 0.390507 0.651865 0.081434 0.041 Uiso 1 1 calc R U . . .
C24 C 0.30733(7) 0.08056(7) 0.31724(5) 0.03673(19) Uani 1 1 d . . . . .
H24 H 0.365220 0.051029 0.306446 0.044 Uiso 1 1 calc R U . . .
C17 C 0.09133(7) 0.73485(10) 0.09708(5) 0.0390(2) Uani 1 1 d . . . . .
H17 H 0.057675 0.798535 0.107673 0.047 Uiso 1 1 calc R U . . .
C26 C 0.17664(7) 0.06809(9) 0.37281(5) 0.0395(2) Uani 1 1 d . . . . .
H26 H 0.144346 0.028980 0.399379 0.047 Uiso 1 1 calc R U . . .
C25 C 0.25960(7) 0.02407(8) 0.35571(5) 0.0424(2) Uani 1 1 d . . . . .
H25 H 0.283837 -0.045283 0.370479 0.051 Uiso 1 1 calc R U . . .
C16 C 0.06267(7) 0.68371(11) 0.04557(4) 0.0416(2) Uani 1 1 d . . . . .
H16 H 0.009157 0.711857 0.021010 0.050 Uiso 1 1 calc R U . . .
C9 C 0.50292(7) 0.37981(10) 0.12784(5) 0.0414(2) Uani 1 1 d . . . . .
H9 H 0.533809 0.312591 0.141018 0.050 Uiso 1 1 calc R U . . .
C11 C 0.49376(7) 0.53866(13) 0.06707(4) 0.0467(3) Uani 1 1 d . . . . .
H11 H 0.517983 0.579777 0.037996 0.056 Uiso 1 1 calc R U . . .
C10 C 0.53480(7) 0.43690(13) 0.08366(4) 0.0486(3) Uani 1 1 d . . . . .
H10 H 0.584545 0.406654 0.064746 0.058 Uiso 1 1 calc R U . . .
C18 C 0.16934(6) 0.69323(7) 0.13342(3) 0.02797(14) Uani 1 1 d . . . . .
H18 H 0.188963 0.728654 0.168632 0.034 Uiso 1 1 calc R U . . .
C5 C 0.27971(5) 0.45018(6) 0.32249(3) 0.02012(11) Uani 1 1 d . . . . .
N4 N 0.27852(5) 0.40712(6) 0.37769(3) 0.02470(12) Uani 1 1 d D . . . .
N7 N 0.22656(8) 0.36997(9) 0.45945(3) 0.0466(2) Uani 1 1 d D . . . .
C34 C 0.34582(7) 0.33757(7) 0.40711(4) 0.03241(17) Uani 1 1 d D . . . .
H34 H 0.403499 0.310514 0.394930 0.039 Uiso 1 1 calc R U . . .
C35 C 0.31301(9) 0.31570(9) 0.45686(4) 0.0439(2) Uani 1 1 d D . . . .
H35 H 0.344861 0.269622 0.485843 0.053 Uiso 1 1 calc R U . . .
C36 C 0.20748(7) 0.42395(9) 0.41112(3) 0.03349(17) Uani 1 1 d D . . . .
H36 H 0.151835 0.468561 0.400902 0.040 Uiso 1 1 calc R U . . .
C3 C 0.21233(5) 0.45469(6) 0.22308(3) 0.01956(11) Uani 1 1 d D . . . .
N2A N 0.1506(3) 0.4056(3) 0.17713(15) 0.0249(9) Uani 0.683(10) 1 d D . P A 1
N6A N 0.0222(3) 0.3799(4) 0.1115(2) 0.0396(9) Uani 0.683(10) 1 d D . P A 1
C19A C 0.1629(3) 0.3089(3) 0.15120(16) 0.0313(6) Uani 0.683(10) 1 d D . P A 1
H19A H 0.218000 0.262225 0.158029 0.038 Uiso 0.683(10) 1 calc R U P A 1
C20A C 0.0842(3) 0.2890(4) 0.11389(17) 0.0500(9) Uani 0.683(10) 1 d D . P A 1
H20A H 0.072522 0.222700 0.092371 0.060 Uiso 0.683(10) 1 calc R U P A 1
C21A C 0.0581(4) 0.4424(5) 0.1544(3) 0.0289(12) Uani 0.683(10) 1 d D . P A 1
H21A H 0.025773 0.504126 0.168200 0.035 Uiso 0.683(10) 1 calc R U P A 1
N2B N 0.1476(5) 0.4100(6) 0.1783(3) 0.0198(16) Uani 0.317(10) 1 d D . P A 2
N6B N 0.1011(5) 0.3034(5) 0.1036(3) 0.0367(13) Uani 0.317(10) 1 d D . P A 2
C19B C 0.0626(8) 0.4440(10) 0.1558(5) 0.025(2) Uani 0.317(10) 1 d D . P A 2
H19B H 0.033323 0.512304 0.164222 0.030 Uiso 0.317(10) 1 calc R U P A 2
C20B C 0.0236(7) 0.3689(11) 0.1196(5) 0.040(2) Uani 0.317(10) 1 d D . P A 2
H20B H -0.043132 0.359870 0.106606 0.048 Uiso 0.317(10) 1 calc R U P A 2
C21B C 0.1803(6) 0.3221(6) 0.1429(3) 0.0285(11) Uani 0.317(10) 1 d D . P A 2
H21B H 0.241448 0.286593 0.146259 0.034 Uiso 0.317(10) 1 calc R U P A 2


_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
N5 C6 1.4130(9) . ?
N5 C37 1.4188(9) . ?
N5 C43 1.4242(9) . ?
N1 C2 1.4051(9) . ?
N1 C7 1.4208(10) . ?
N1 C13 1.4288(10) . ?
N3 C4 1.3974(9) . ?
N3 C28 1.4175(10) . ?
N3 C22 1.4242(10) . ?
N C 1.1534(10) . ?
C6 C5 1.3979(9) . ?
C6 C1 1.4065(9) . ?
C1 C2 1.4118(10) . ?
C1 C 1.4332(10) . ?
C2 C3 1.4020(10) . ?
C4 C3 1.4111(9) . ?
C4 C5 1.4122(10) . ?
C37 C38 1.3966(10) . ?
C37 C42 1.3991(10) . ?
C43 C44 1.3915(10) . ?
C43 C48 1.3949(10) . ?
C48 C47 1.3928(11) . ?
C48 H48 0.9500 . ?
C22 C23 1.3921(12) . ?
C22 C27 1.3927(11) . ?
C13 C18 1.3862(11) . ?
C13 C14 1.3968(11) . ?
C7 C12 1.3887(12) . ?
C7 C8 1.3972(12) . ?
C28 C33 1.3918(11) . ?
C28 C29 1.3963(11) . ?
C29 C30 1.3868(11) . ?
C29 H29 0.9500 . ?
C42 C41 1.3902(11) . ?
C42 H42 0.9500 . ?
C38 C39 1.3936(12) . ?
C38 H38 0.9500 . ?
C44 C45 1.3902(11) . ?
C44 H44 0.9500 . ?
C33 C32 1.3960(12) . ?
C33 H33 0.9500 . ?
C45 C46 1.3885(13) . ?
C45 H45 0.9500 . ?
C47 C46 1.3905(13) . ?
C47 H47 0.9500 . ?
C14 C15 1.3926(12) . ?
C14 H14 0.9500 . ?
C41 C40 1.3901(14) . ?
C41 H41 0.9500 . ?
C23 C24 1.3931(12) . ?
C23 H23 0.9500 . ?
C32 C31 1.3867(14) . ?
C32 H32 0.9500 . ?
C8 C9 1.3920(13) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C27 C26 1.3915(13) . ?
C27 H27 0.9500 . ?
C39 C40 1.3866(14) . ?
C39 H39 0.9500 . ?
C31 C30 1.3872(14) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C40 H40 0.9500 . ?
C15 C16 1.3835(17) . ?
C15 H15 0.9500 . ?
C12 C11 1.3933(14) . ?
C12 H12 0.9500 . ?
C24 C25 1.3822(16) . ?
C24 H24 0.9500 . ?
C17 C16 1.3858(17) . ?
C17 C18 1.3940(13) . ?
C17 H17 0.9500 . ?
C26 C25 1.3844(17) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C9 C10 1.3803(19) . ?
C9 H9 0.9500 . ?
C11 C10 1.386(2) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C5 N4 1.4178(9) . ?
N4 C36 1.3685(12) . ?
N4 C34 1.3796(11) . ?
N7 C36 1.3198(12) . ?
N7 C35 1.3821(18) . ?
C34 C35 1.3539(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C3 N2B 1.413(5) . ?
C3 N2A 1.430(2) . ?
N2A C19A 1.338(5) . ?
N2A C21A 1.407(5) . ?
N6A C21A 1.315(5) . ?
N6A C20A 1.391(5) . ?
C19A C20A 1.343(5) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
N2B C19B 1.304(11) . ?
N2B C21B 1.463(10) . ?
N6B C21B 1.371(8) . ?
N6B C20B 1.431(10) . ?
C19B C20B 1.317(12) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21B 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
C6 N5 C37 119.26(6) . . ?
C6 N5 C43 116.53(6) . . ?
C37 N5 C43 122.78(6) . . ?
C2 N1 C7 117.98(6) . . ?
C2 N1 C13 120.63(6) . . ?
C7 N1 C13 119.19(6) . . ?
C4 N3 C28 121.86(6) . . ?
C4 N3 C22 118.95(6) . . ?
C28 N3 C22 118.96(6) . . ?
C5 C6 C1 119.06(6) . . ?
C5 C6 N5 120.92(6) . . ?
C1 C6 N5 119.98(6) . . ?
C6 C1 C2 121.28(6) . . ?
C6 C1 C 118.58(6) . . ?
C2 C1 C 120.13(6) . . ?
C3 C2 N1 122.13(6) . . ?
C3 C2 C1 118.76(6) . . ?
N1 C2 C1 118.91(6) . . ?
N C C1 177.90(8) . . ?
N3 C4 C3 120.81(6) . . ?
N3 C4 C5 119.55(6) . . ?
C3 C4 C5 119.25(6) . . ?
C38 C37 C42 119.19(7) . . ?
C38 C37 N5 120.19(6) . . ?
C42 C37 N5 120.61(6) . . ?
C44 C43 C48 119.45(7) . . ?
C44 C43 N5 121.55(6) . . ?
C48 C43 N5 118.97(6) . . ?
C47 C48 C43 120.25(7) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C23 C22 C27 120.23(7) . . ?
C23 C22 N3 120.68(7) . . ?
C27 C22 N3 119.09(7) . . ?
C18 C13 C14 120.06(7) . . ?
C18 C13 N1 118.85(6) . . ?
C14 C13 N1 121.08(7) . . ?
C12 C7 C8 120.02(8) . . ?
C12 C7 N1 119.00(8) . . ?
C8 C7 N1 120.97(7) . . ?
C33 C28 C29 119.95(7) . . ?
C33 C28 N3 120.46(7) . . ?
C29 C28 N3 119.57(7) . . ?
C30 C29 C28 119.83(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C41 C42 C37 120.02(7) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C39 C38 C37 120.06(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C45 C44 C43 120.02(7) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C28 C33 C32 119.57(8) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C46 C45 C44 120.59(8) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C46 C47 C48 120.10(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C15 C14 C13 119.40(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C40 C41 C42 120.82(8) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C22 C23 C24 119.68(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C31 C32 C33 120.43(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C9 C8 C7 119.72(10) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C45 C46 C47 119.53(8) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C26 C27 C22 119.46(9) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C40 C39 C38 120.77(8) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C32 C31 C30 119.70(8) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C29 C30 C31 120.49(8) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C39 C40 C41 119.12(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C16 C15 C14 120.62(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C7 C12 C11 119.22(10) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C25 C24 C23 120.02(9) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C16 C17 C18 120.27(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C25 C26 C27 120.26(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C24 C25 C26 120.31(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C15 C16 C17 119.75(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C10 C9 C8 120.36(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C11 C12 120.85(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C9 C10 C11 119.58(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C13 C18 C17 119.88(8) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C6 C5 C4 120.78(6) . . ?
C6 C5 N4 119.89(6) . . ?
C4 C5 N4 119.31(6) . . ?
C36 N4 C34 106.95(7) . . ?
C36 N4 C5 125.89(7) . . ?
C34 N4 C5 127.12(8) . . ?
C36 N7 C35 105.67(9) . . ?
C35 C34 N4 106.08(10) . . ?
C35 C34 H34 127.0 . . ?
N4 C34 H34 127.0 . . ?
C34 C35 N7 110.30(9) . . ?
C34 C35 H35 124.9 . . ?
N7 C35 H35 124.9 . . ?
N7 C36 N4 111.00(10) . . ?
N7 C36 H36 124.5 . . ?
N4 C36 H36 124.5 . . ?
C2 C3 C4 120.75(6) . . ?
C2 C3 N2B 120.0(4) . . ?
C4 C3 N2B 118.7(4) . . ?
C2 C3 N2A 119.3(2) . . ?
C4 C3 N2A 118.9(2) . . ?
C19A N2A C21A 105.2(3) . . ?
C19A N2A C3 127.7(3) . . ?
C21A N2A C3 126.7(3) . . ?
C21A N6A C20A 104.2(4) . . ?
N2A C19A C20A 108.6(3) . . ?
N2A C19A H19A 125.7 . . ?
C20A C19A H19A 125.7 . . ?
C19A C20A N6A 109.8(4) . . ?
C19A C20A H20A 125.1 . . ?
N6A C20A H20A 125.1 . . ?
N6A C21A N2A 111.0(4) . . ?
N6A C21A H21A 124.5 . . ?
N2A C21A H21A 124.5 . . ?
C19B N2B C3 130.6(7) . . ?
C19B N2B C21B 109.0(6) . . ?
C3 N2B C21B 119.6(6) . . ?
C21B N6B C20B 107.4(6) . . ?
N2B C19B C20B 109.3(9) . . ?
N2B C19B H19B 125.3 . . ?
C20B C19B H19B 125.3 . . ?
C19B C20B N6B 106.8(8) . . ?
C19B C20B H20B 126.6 . . ?
N6B C20B H20B 126.6 . . ?
N6B C21B N2B 103.2(6) . . ?
N6B C21B H21B 128.4 . . ?
N2B C21B H21B 128.4 . . ?

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
C37 N5 C6 C5 112.75(8) . . . . ?
C43 N5 C6 C5 -53.97(9) . . . . ?
C37 N5 C6 C1 -69.55(9) . . . . ?
C43 N5 C6 C1 123.73(7) . . . . ?
C5 C6 C1 C2 0.86(10) . . . . ?
N5 C6 C1 C2 -176.88(6) . . . . ?
C5 C6 C1 C 179.68(6) . . . . ?
N5 C6 C1 C 1.94(10) . . . . ?
C7 N1 C2 C3 -111.39(8) . . . . ?
C13 N1 C2 C3 51.64(10) . . . . ?
C7 N1 C2 C1 63.40(9) . . . . ?
C13 N1 C2 C1 -133.57(7) . . . . ?
C6 C1 C2 C3 1.87(10) . . . . ?
C C1 C2 C3 -176.93(6) . . . . ?
C6 C1 C2 N1 -173.10(6) . . . . ?
C C1 C2 N1 8.10(10) . . . . ?
C28 N3 C4 C3 -55.23(10) . . . . ?
C22 N3 C4 C3 119.17(8) . . . . ?
C28 N3 C4 C5 132.05(7) . . . . ?
C22 N3 C4 C5 -53.55(10) . . . . ?
C6 N5 C37 C38 -20.07(10) . . . . ?
C43 N5 C37 C38 145.78(7) . . . . ?
C6 N5 C37 C42 159.52(6) . . . . ?
C43 N5 C37 C42 -34.63(10) . . . . ?
C6 N5 C43 C44 134.65(7) . . . . ?
C37 N5 C43 C44 -31.56(10) . . . . ?
C6 N5 C43 C48 -43.45(9) . . . . ?
C37 N5 C43 C48 150.34(7) . . . . ?
C44 C43 C48 C47 -2.92(11) . . . . ?
N5 C43 C48 C47 175.23(7) . . . . ?
C4 N3 C22 C23 -39.29(10) . . . . ?
C28 N3 C22 C23 135.28(8) . . . . ?
C4 N3 C22 C27 141.24(7) . . . . ?
C28 N3 C22 C27 -44.19(10) . . . . ?
C2 N1 C13 C18 57.23(10) . . . . ?
C7 N1 C13 C18 -139.94(7) . . . . ?
C2 N1 C13 C14 -123.70(8) . . . . ?
C7 N1 C13 C14 39.13(10) . . . . ?
C2 N1 C7 C12 -153.05(7) . . . . ?
C13 N1 C7 C12 43.67(10) . . . . ?
C2 N1 C7 C8 28.20(10) . . . . ?
C13 N1 C7 C8 -135.08(7) . . . . ?
C4 N3 C28 C33 -46.25(10) . . . . ?
C22 N3 C28 C33 139.35(7) . . . . ?
C4 N3 C28 C29 135.24(8) . . . . ?
C22 N3 C28 C29 -39.16(10) . . . . ?
C33 C28 C29 C30 0.27(12) . . . . ?
N3 C28 C29 C30 178.79(7) . . . . ?
C38 C37 C42 C41 -0.71(11) . . . . ?
N5 C37 C42 C41 179.69(7) . . . . ?
C42 C37 C38 C39 -0.26(12) . . . . ?
N5 C37 C38 C39 179.34(8) . . . . ?
C48 C43 C44 C45 2.02(12) . . . . ?
N5 C43 C44 C45 -176.07(7) . . . . ?
C29 C28 C33 C32 -1.31(11) . . . . ?
N3 C28 C33 C32 -179.82(7) . . . . ?
C43 C44 C45 C46 0.21(13) . . . . ?
C43 C48 C47 C46 1.59(12) . . . . ?
C18 C13 C14 C15 -1.48(12) . . . . ?
N1 C13 C14 C15 179.46(7) . . . . ?
C37 C42 C41 C40 0.92(12) . . . . ?
C27 C22 C23 C24 0.10(12) . . . . ?
N3 C22 C23 C24 -179.36(8) . . . . ?
C28 C33 C32 C31 1.37(12) . . . . ?
C12 C7 C8 C9 -3.75(12) . . . . ?
N1 C7 C8 C9 174.98(7) . . . . ?
C44 C45 C46 C47 -1.55(14) . . . . ?
C48 C47 C46 C45 0.65(13) . . . . ?
C23 C22 C27 C26 -1.58(12) . . . . ?
N3 C22 C27 C26 177.89(8) . . . . ?
C37 C38 C39 C40 1.04(14) . . . . ?
C33 C32 C31 C30 -0.38(13) . . . . ?
C28 C29 C30 C31 0.73(13) . . . . ?
C32 C31 C30 C29 -0.68(14) . . . . ?
C38 C39 C40 C41 -0.83(15) . . . . ?
C42 C41 C40 C39 -0.15(14) . . . . ?
C13 C14 C15 C16 0.71(13) . . . . ?
C8 C7 C12 C11 4.75(13) . . . . ?
N1 C7 C12 C11 -174.02(8) . . . . ?
C22 C23 C24 C25 1.57(14) . . . . ?
C22 C27 C26 C25 1.39(15) . . . . ?
C23 C24 C25 C26 -1.76(16) . . . . ?
C27 C26 C25 C24 0.27(16) . . . . ?
C14 C15 C16 C17 0.28(15) . . . . ?
C18 C17 C16 C15 -0.52(16) . . . . ?
C7 C8 C9 C10 -0.81(13) . . . . ?
C7 C12 C11 C10 -1.25(15) . . . . ?
C8 C9 C10 C11 4.30(14) . . . . ?
C12 C11 C10 C9 -3.28(15) . . . . ?
C14 C13 C18 C17 1.26(12) . . . . ?
N1 C13 C18 C17 -179.66(8) . . . . ?
C16 C17 C18 C13 -0.25(14) . . . . ?
C1 C6 C5 C4 -1.56(10) . . . . ?
N5 C6 C5 C4 176.16(6) . . . . ?
C1 C6 C5 N4 177.05(6) . . . . ?
N5 C6 C5 N4 -5.23(10) . . . . ?
N3 C4 C5 C6 172.36(6) . . . . ?
C3 C4 C5 C6 -0.48(10) . . . . ?
N3 C4 C5 N4 -6.26(10) . . . . ?
C3 C4 C5 N4 -179.09(6) . . . . ?
C6 C5 N4 C36 115.09(9) . . . . ?
C4 C5 N4 C36 -66.29(10) . . . . ?
C6 C5 N4 C34 -67.54(10) . . . . ?
C4 C5 N4 C34 111.09(9) . . . . ?
C36 N4 C34 C35 -0.19(10) . . . . ?
C5 N4 C34 C35 -177.97(8) . . . . ?
N4 C34 C35 N7 -0.04(11) . . . . ?
C36 N7 C35 C34 0.26(12) . . . . ?
C35 N7 C36 N4 -0.38(12) . . . . ?
C34 N4 C36 N7 0.36(10) . . . . ?
C5 N4 C36 N7 178.18(8) . . . . ?
N1 C2 C3 C4 170.85(6) . . . . ?
C1 C2 C3 C4 -3.95(10) . . . . ?
N1 C2 C3 N2B -0.5(4) . . . . ?
C1 C2 C3 N2B -175.3(4) . . . . ?
N1 C2 C3 N2A 2.8(2) . . . . ?
C1 C2 C3 N2A -172.05(19) . . . . ?
N3 C4 C3 C2 -169.46(6) . . . . ?
C5 C4 C3 C2 3.28(10) . . . . ?
N3 C4 C3 N2B 2.0(4) . . . . ?
C5 C4 C3 N2B 174.8(4) . . . . ?
N3 C4 C3 N2A -1.3(2) . . . . ?
C5 C4 C3 N2A 171.43(19) . . . . ?
C2 C3 N2A C19A 91.1(5) . . . . ?
C4 C3 N2A C19A -77.2(5) . . . . ?
C2 C3 N2A C21A -97.5(6) . . . . ?
C4 C3 N2A C21A 94.2(6) . . . . ?
C21A N2A C19A C20A 1.5(5) . . . . ?
C3 N2A C19A C20A 174.4(4) . . . . ?
N2A C19A C20A N6A 5.6(4) . . . . ?
C21A N6A C20A C19A -10.7(6) . . . . ?
C20A N6A C21A N2A 11.7(8) . . . . ?
C19A N2A C21A N6A -8.6(8) . . . . ?
C3 N2A C21A N6A 178.4(5) . . . . ?
C2 C3 N2B C19B -94.0(13) . . . . ?
C4 C3 N2B C19B 94.5(13) . . . . ?
C2 C3 N2B C21B 74.7(8) . . . . ?
C4 C3 N2B C21B -96.8(7) . . . . ?
C3 N2B C19B C20B -172.3(10) . . . . ?
C21B N2B C19B C20B 18.1(15) . . . . ?
N2B C19B C20B N6B -21.6(16) . . . . ?
C21B N6B C20B C19B 16.9(13) . . . . ?
C20B N6B C21B N2B -6.0(8) . . . . ?
C19B N2B C21B N6B -6.8(11) . . . . ?
C3 N2B C21B N6B -177.7(6) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063




