# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Dirad_C3_C7_ver3
_database_code_depnum_ccdc_archive 'CCDC 2328267'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Dirad_C3_C7_ver3    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?
RESPONSE: Faint diffraction and the crystal sensitive for splitting. Hard to collect full cusp of data
;
_vrf_PLAT084_Dirad_C3_C7_ver3    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.34 Report
RESPONSE: Faint diffraction and the crystal affected by twinning
;
_vrf_PLAT340_Dirad_C3_C7_ver3    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00962 Ang.
RESPONSE: Poor diffraction
;
_vrf_PLAT906_Dirad_C3_C7_ver3    
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.999 Check
RESPONSE: Faint diffraction and the crystal affected by nonmerohedral twinning
;
_vrf_PLAT906_Dirad_C3_C7_ver3_2  
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.560 Check
RESPONSE: Poor diffractiona and the twinned crystal
;
_vrf_PLAT920_Dirad_C3_C7_ver3    
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       0.30 Degree
RESPONSE: The structure refined as non-merohedral twinning
;
# Added during the CSD deposition process: Thursday 25 January 2024 09:58 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N6'
_chemical_formula_sum            'C30 H26 N6'
_chemical_formula_weight         470.57

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           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                   10.4665(12)
_cell_length_b                   6.8859(6)
_cell_length_c                   32.972(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.817(11)
_cell_angle_gamma                90
_cell_volume                     2348.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    3520
_cell_measurement_theta_min      4.2700
_cell_measurement_theta_max      72.7810

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 0.550
_oxdiff_exptl_absorpt_empirical_full_max 2.093
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(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            14558
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.712
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_full        67.072
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             4178
_reflns_number_gt                2344
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1642P)²+3.9014P] 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         4178
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.3399
_refine_ls_wR_factor_gt          0.2937
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_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 0.4995(5) 0.3582(7) 0.78415(14) 0.0352(12) Uani 1 1 d . . . . .
C1 C 0.5702(6) 0.3543(8) 0.82249(17) 0.0352(14) Uani 1 1 d . . . . .
N2 N 0.6981(5) 0.3421(7) 0.75647(14) 0.0357(12) Uani 1 1 d . . . . .
C2 C 0.7043(6) 0.3448(8) 0.82989(18) 0.0380(14) Uani 1 1 d . . . . .
N3 N 0.7660(5) 0.3439(7) 0.79501(14) 0.0380(12) Uani 1 1 d . . . . .
C3 C 0.7731(7) 0.3334(9) 0.86942(19) 0.0463(16) Uani 1 1 d . . . . .
H3 H 0.864841 0.326073 0.873769 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5490(5) 0.3309(7) 0.60191(14) 0.0358(12) Uani 1 1 d . . . . .
C4 C 0.7051(8) 0.3329(10) 0.90227(19) 0.0516(18) Uani 1 1 d . . . . .
H4 H 0.751009 0.325175 0.929407 0.062 Uiso 1 1 calc R U . . .
N5 N 0.2824(4) 0.3439(7) 0.59270(14) 0.0353(11) Uani 1 1 d . . . . .
C5 C 0.5718(7) 0.3433(9) 0.89636(19) 0.0481(17) Uani 1 1 d . . . . .
H5 H 0.526393 0.341508 0.919191 0.058 Uiso 1 1 calc R U . . .
N6 N 0.4771(5) 0.3139(7) 0.56381(13) 0.0349(11) Uani 1 1 d . . . . .
C6 C 0.5064(6) 0.3563(9) 0.85767(18) 0.0425(15) Uani 1 1 d . . . . .
H6 H 0.414896 0.366992 0.853877 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5697(5) 0.3483(8) 0.75314(17) 0.0317(13) Uani 1 1 d . . . . .
C8 C 0.4956(5) 0.3500(8) 0.71096(16) 0.0293(12) Uani 1 1 d . . . . .
C9 C 0.5598(5) 0.3384(8) 0.67672(17) 0.0308(12) Uani 1 1 d . . . . .
H9 H 0.651404 0.327953 0.680479 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4904(5) 0.3421(8) 0.63750(17) 0.0306(13) Uani 1 1 d . . . . .
C11 C 0.3544(6) 0.3486(8) 0.63093(16) 0.0333(13) Uani 1 1 d . . . . .
C12 C 0.2918(5) 0.3627(9) 0.66577(17) 0.0350(14) Uani 1 1 d . . . . .
H12 H 0.200211 0.372700 0.662323 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3612(6) 0.3620(8) 0.70443(17) 0.0352(14) Uani 1 1 d . . . . .
H13 H 0.316604 0.369987 0.727402 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9020(6) 0.3409(11) 0.79723(19) 0.0456(16) Uani 1 1 d . . . . .
C15 C 0.9778(7) 0.4849(12) 0.8173(2) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.939128 0.586463 0.830680 0.070 Uiso 1 1 calc R U . . .
C16 C 1.1073(8) 0.4820(15) 0.8180(2) 0.073(3) Uani 1 1 d . . . . .
H16 H 1.158261 0.582464 0.832060 0.087 Uiso 1 1 calc R U . . .
C17 C 1.1673(8) 0.3386(17) 0.7990(2) 0.078(3) Uani 1 1 d . . . . .
H17 H 1.258161 0.341111 0.799130 0.093 Uiso 1 1 calc R U . . .
C18 C 1.0946(8) 0.1946(15) 0.7802(2) 0.075(3) Uani 1 1 d . . . . .
H18 H 1.135105 0.093366 0.767278 0.089 Uiso 1 1 calc R U . . .
C19 C 0.9616(8) 0.1903(12) 0.7792(2) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.911914 0.085653 0.766356 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3508(6) 0.3216(9) 0.56132(17) 0.0346(13) Uani 1 1 d . . . . .
C21 C 0.6837(5) 0.3283(9) 0.60210(17) 0.0350(14) Uani 1 1 d . . . . .
C22 C 0.7398(6) 0.1801(11) 0.58188(19) 0.0471(17) Uani 1 1 d . . . . .
H22 H 0.687359 0.078405 0.568934 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8690(7) 0.1803(12) 0.58057(19) 0.0544(19) Uani 1 1 d . . . . .
H23 H 0.905725 0.078864 0.566578 0.065 Uiso 1 1 calc R U . . .
C24 C 0.9474(6) 0.3251(12) 0.59921(18) 0.0502(18) Uani 1 1 d . . . . .
H24 H 1.037578 0.323364 0.598173 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8939(6) 0.4737(11) 0.6195(2) 0.0482(17) Uani 1 1 d . . . . .
H25 H 0.947436 0.574323 0.632451 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7627(6) 0.4750(10) 0.62097(19) 0.0440(16) Uani 1 1 d . . . . .
H26 H 0.726288 0.576731 0.634932 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2721(6) 0.3167(9) 0.51831(18) 0.0395(15) Uani 1 1 d . . . . .
C28 C 0.2097(8) 0.5148(11) 0.5097(2) 0.062(2) Uani 1 1 d . . . . .
H28A H 0.158941 0.515415 0.482147 0.093 Uiso 1 1 calc R U . . .
H28B H 0.277021 0.614597 0.511445 0.093 Uiso 1 1 calc R U . . .
H28C H 0.152756 0.541997 0.530025 0.093 Uiso 1 1 calc R U . . .
C29 C 0.1672(7) 0.1611(12) 0.5159(2) 0.0546(19) Uani 1 1 d . . . . .
H29A H 0.110990 0.169459 0.489309 0.082 Uiso 1 1 calc R U . . .
H29B H 0.115679 0.181630 0.537985 0.082 Uiso 1 1 calc R U . . .
H29C H 0.207537 0.032441 0.518901 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3591(6) 0.2732(12) 0.4856(2) 0.0516(18) Uani 1 1 d . . . . .
H30A H 0.306334 0.271907 0.458301 0.077 Uiso 1 1 calc R U . . .
H30B H 0.400430 0.146250 0.491091 0.077 Uiso 1 1 calc R U . . .
H30C H 0.425693 0.373832 0.486488 0.077 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 1.349(7) . ?
N1 C1 1.364(7) . ?
C1 C2 1.388(8) . ?
C1 C6 1.424(8) . ?
N2 C7 1.332(7) . ?
N2 N3 1.357(6) . ?
C2 C3 1.392(8) . ?
C2 N3 1.403(7) . ?
N3 C14 1.414(8) . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
N4 N6 1.367(6) . ?
N4 C21 1.408(7) . ?
N4 C10 1.407(7) . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
N5 C20 1.354(7) . ?
N5 C11 1.366(7) . ?
C5 C6 1.355(9) . ?
C5 H5 0.9500 . ?
N6 C20 1.312(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.485(7) . ?
C8 C13 1.393(8) . ?
C8 C9 1.402(8) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(8) . ?
C11 C12 1.410(8) . ?
C12 C13 1.367(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.390(9) . ?
C14 C15 1.374(10) . ?
C15 C16 1.352(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.342(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.527(8) . ?
C21 C26 1.391(9) . ?
C21 C22 1.397(9) . ?
C22 C23 1.359(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.520(9) . ?
C27 C29 1.528(9) . ?
C27 C30 1.545(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 C1 114.8(5) . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 C6 120.0(6) . . ?
C2 C1 C6 116.4(5) . . ?
C7 N2 N3 117.0(5) . . ?
C1 C2 C3 122.1(6) . . ?
C1 C2 N3 115.9(5) . . ?
C3 C2 N3 122.0(6) . . ?
N2 N3 C2 121.8(5) . . ?
N2 N3 C14 115.2(5) . . ?
C2 N3 C14 123.0(5) . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
N6 N4 C21 114.4(4) . . ?
N6 N4 C10 121.5(5) . . ?
C21 N4 C10 124.1(5) . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C20 N5 C11 115.2(5) . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C20 N6 N4 117.5(5) . . ?
C5 C6 C1 122.3(6) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N2 C7 N1 126.8(5) . . ?
N2 C7 C8 116.9(5) . . ?
N1 C7 C8 116.2(5) . . ?
C13 C8 C9 118.5(5) . . ?
C13 C8 C7 121.0(5) . . ?
C9 C8 C7 120.5(5) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 N4 123.0(5) . . ?
C11 C10 N4 115.7(5) . . ?
N5 C11 C10 122.9(5) . . ?
N5 C11 C12 119.6(5) . . ?
C10 C11 C12 117.5(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 118.7(7) . . ?
C19 C14 N3 120.2(6) . . ?
C15 C14 N3 121.1(6) . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 122.0(8) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 119.3(8) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N6 C20 N5 127.0(5) . . ?
N6 C20 C27 116.8(5) . . ?
N5 C20 C27 116.0(5) . . ?
C26 C21 C22 118.6(6) . . ?
C26 C21 N4 121.3(6) . . ?
C22 C21 N4 120.1(6) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C20 108.0(5) . . ?
C28 C27 C29 109.5(6) . . ?
C20 C27 C29 110.2(5) . . ?
C28 C27 C30 109.0(6) . . ?
C20 C27 C30 111.2(5) . . ?
C29 C27 C30 108.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C7 N1 C1 C2 1.3(8) . . . . ?
C7 N1 C1 C6 -177.6(5) . . . . ?
N1 C1 C2 C3 -177.4(6) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
N1 C1 C2 N3 1.4(9) . . . . ?
C6 C1 C2 N3 -179.7(5) . . . . ?
C7 N2 N3 C2 2.3(8) . . . . ?
C7 N2 N3 C14 -178.8(6) . . . . ?
C1 C2 N3 N2 -3.3(8) . . . . ?
C3 C2 N3 N2 175.6(5) . . . . ?
C1 C2 N3 C14 178.0(6) . . . . ?
C3 C2 N3 C14 -3.2(9) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
N3 C2 C3 C4 -179.3(6) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
C21 N4 N6 C20 -177.9(5) . . . . ?
C10 N4 N6 C20 4.5(8) . . . . ?
C4 C5 C6 C1 1.7(10) . . . . ?
N1 C1 C6 C5 176.8(6) . . . . ?
C2 C1 C6 C5 -2.1(9) . . . . ?
N3 N2 C7 N1 0.7(9) . . . . ?
N3 N2 C7 C8 178.9(5) . . . . ?
C1 N1 C7 N2 -2.5(8) . . . . ?
C1 N1 C7 C8 179.3(5) . . . . ?
N2 C7 C8 C13 -178.1(5) . . . . ?
N1 C7 C8 C13 0.3(8) . . . . ?
N2 C7 C8 C9 2.2(8) . . . . ?
N1 C7 C8 C9 -179.4(5) . . . . ?
C13 C8 C9 C10 1.0(8) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 C11 -2.9(8) . . . . ?
C8 C9 C10 N4 -180.0(5) . . . . ?
N6 N4 C10 C9 172.9(5) . . . . ?
C21 N4 C10 C9 -4.6(9) . . . . ?
N6 N4 C10 C11 -4.4(8) . . . . ?
C21 N4 C10 C11 178.2(5) . . . . ?
C20 N5 C11 C10 3.5(8) . . . . ?
C20 N5 C11 C12 -177.2(5) . . . . ?
C9 C10 C11 N5 -177.1(5) . . . . ?
N4 C10 C11 N5 0.2(8) . . . . ?
C9 C10 C11 C12 3.6(8) . . . . ?
N4 C10 C11 C12 -179.1(5) . . . . ?
N5 C11 C12 C13 178.1(5) . . . . ?
C10 C11 C12 C13 -2.6(9) . . . . ?
C11 C12 C13 C8 0.8(9) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
C7 C8 C13 C12 -179.7(5) . . . . ?
N2 N3 C14 C19 -57.8(8) . . . . ?
C2 N3 C14 C19 121.0(7) . . . . ?
N2 N3 C14 C15 122.6(7) . . . . ?
C2 N3 C14 C15 -58.6(9) . . . . ?
C19 C14 C15 C16 2.3(12) . . . . ?
N3 C14 C15 C16 -178.0(7) . . . . ?
C14 C15 C16 C17 0.2(14) . . . . ?
C15 C16 C17 C18 -1.8(14) . . . . ?
C16 C17 C18 C19 0.9(14) . . . . ?
C15 C14 C19 C18 -3.2(11) . . . . ?
N3 C14 C19 C18 177.2(7) . . . . ?
C17 C18 C19 C14 1.6(13) . . . . ?
N4 N6 C20 N5 -0.3(9) . . . . ?
N4 N6 C20 C27 175.8(5) . . . . ?
C11 N5 C20 N6 -3.6(9) . . . . ?
C11 N5 C20 C27 -179.8(5) . . . . ?
N6 N4 C21 C26 126.7(6) . . . . ?
C10 N4 C21 C26 -55.7(8) . . . . ?
N6 N4 C21 C22 -51.1(7) . . . . ?
C10 N4 C21 C22 126.5(6) . . . . ?
C26 C21 C22 C23 -0.3(9) . . . . ?
N4 C21 C22 C23 177.5(6) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C22 C23 C24 C25 -0.2(10) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 C21 -0.1(10) . . . . ?
C22 C21 C26 C25 0.2(9) . . . . ?
N4 C21 C26 C25 -177.6(6) . . . . ?
N6 C20 C27 C28 -111.3(7) . . . . ?
N5 C20 C27 C28 65.3(7) . . . . ?
N6 C20 C27 C29 129.1(6) . . . . ?
N5 C20 C27 C29 -54.3(7) . . . . ?
N6 C20 C27 C30 8.3(8) . . . . ?
N5 C20 C27 C30 -175.1(5) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.095



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Mixture of MeCN and CH2Cl2'
####################################################################### 
# 
# 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_Dirad_C3_C6
_database_code_depnum_ccdc_archive 'CCDC 2328268'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-08-12 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         '2(C30 H26 N6), 3(H2 O)'
_chemical_formula_sum            'C60 H58 N12 O3'
_chemical_formula_weight         995.18

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'
O O 0.0492 0.0322 '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                   6.72380(10)
_cell_length_b                   17.1497(4)
_cell_length_c                   22.8862(5)
_cell_angle_alpha                100.979(2)
_cell_angle_beta                 95.399(3)
_cell_angle_gamma                92.002(4)
_cell_volume                     2575.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(11)
_cell_measurement_reflns_used    22923
_cell_measurement_theta_min      3.5250
_cell_measurement_theta_max      77.9610

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 0.662
_oxdiff_exptl_absorpt_empirical_full_max 1.655
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(11)
_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            54463
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_full        66.587
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8853
_reflns_number_gt                7023
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (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)+(0.0869P)²+1.7999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.6753(3) 0.70146(10) 0.81362(8) 0.0229(4) Uani 1 1 d . . . . .
N2 N 0.1066(3) 0.91350(10) 0.73304(7) 0.0206(4) Uani 1 1 d . . . . .
N3 N 0.2052(3) 0.84801(10) 0.83246(8) 0.0230(4) Uani 1 1 d . . . . .
N4 N 0.1307(3) 0.96131(10) 0.78942(7) 0.0223(4) Uani 1 1 d . . . . .
N5 N 0.6596(3) 0.62224(10) 0.78847(8) 0.0242(4) Uani 1 1 d . . . . .
N6 N 0.5930(3) 0.65345(10) 0.69098(8) 0.0234(4) Uani 1 1 d . . . . .
N7 N 0.5557(3) 0.26858(10) 0.64479(8) 0.0251(4) Uani 1 1 d . . . . .
N8 N 0.5487(3) 0.22068(11) 0.68620(8) 0.0265(4) Uani 1 1 d . . . . .
N9 N 0.6128(3) 0.33340(11) 0.76564(8) 0.0265(4) Uani 1 1 d . . . . .
N10 N 0.1366(3) 0.56186(11) 0.77087(9) 0.0297(5) Uani 1 1 d . . . . .
N11 N 0.1296(3) 0.48359(11) 0.77486(10) 0.0340(5) Uani 1 1 d . . . . .
N12 N 0.0791(3) 0.52738(11) 0.66411(9) 0.0319(5) Uani 1 1 d . . . . .
C13 C 0.6075(3) 0.73347(12) 0.71720(10) 0.0217(5) Uani 1 1 d . . . . .
C14 C 0.1633(3) 0.80033(12) 0.77679(9) 0.0218(5) Uani 1 1 d . . . . .
C15 C 0.1761(3) 0.92507(12) 0.83486(9) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.6031(3) 0.51614(12) 0.70548(10) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.6208(3) 0.60357(12) 0.72923(9) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.6532(3) 0.75995(12) 0.77942(10) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.1075(3) 0.83101(12) 0.72503(9) 0.0208(4) Uani 1 1 d . . . . .
C20 C 0.1683(3) 0.71788(12) 0.77204(10) 0.0232(5) Uani 1 1 d . . . . .
H20 H 0.209021 0.697023 0.806603 0.028 Uiso 1 1 calc R U . . .
C21L C 0.1152(3) 0.66592(12) 0.71812(10) 0.0234(5) Uani 1 1 d . . . . .
C22 C 0.0622(3) 0.95641(12) 0.68626(9) 0.0224(5) Uani 1 1 d . . . . .
C23 C 0.6785(3) 0.84117(12) 0.80432(10) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.716686 0.858456 0.845947 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0521(3) 0.77834(13) 0.67034(10) 0.0237(5) Uani 1 1 d . . . . .
H24 H 0.010829 0.798522 0.635503 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6252(3) 0.46426(13) 0.74469(10) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.654700 0.484925 0.786293 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7214(4) 0.71674(12) 0.87711(10) 0.0272(5) Uani 1 1 d . . . . .
C27 C -0.0607(3) 1.02072(13) 0.69626(10) 0.0250(5) Uani 1 1 d . . . . .
H27 H -0.112820 1.035374 0.733747 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5416(3) 0.40385(13) 0.62247(10) 0.0253(5) Uani 1 1 d . . . . .
H28 H 0.510815 0.383824 0.580829 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2067(3) 0.97895(13) 0.89689(9) 0.0251(5) Uani 1 1 d . . . . .
C30 C 0.6474(3) 0.89573(13) 0.76794(10) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.661202 0.950945 0.784851 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5961(3) 0.87111(13) 0.70661(10) 0.0257(5) Uani 1 1 d . . . . .
H31 H 0.573364 0.909505 0.682116 0.031 Uiso 1 1 calc R U . . .
C72 C 0.5730(3) 0.25578(13) 0.74327(10) 0.0250(5) Uani 1 1 d . . . . .
C32 C 0.1404(4) 0.93611(13) 0.63170(10) 0.0279(5) Uani 1 1 d . . . . .
H32 H 0.225890 0.893025 0.625006 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5595(3) 0.48488(13) 0.64415(10) 0.0257(5) Uani 1 1 d . . . . .
H33 H 0.541798 0.520199 0.616975 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0576(3) 0.69727(13) 0.66736(10) 0.0256(5) Uani 1 1 d . . . . .
H34 H 0.021744 0.662148 0.630139 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6049(3) 0.38146(13) 0.72420(10) 0.0237(5) Uani 1 1 d . . . . .
C36 C 0.5781(3) 0.79085(13) 0.68123(10) 0.0248(5) Uani 1 1 d . . . . .
H36 H 0.545676 0.774451 0.639265 0.030 Uiso 1 1 calc R U . . .
C37 C 0.1111(3) 0.57836(13) 0.71666(11) 0.0263(5) Uani 1 1 d . . . . .
C38 C 0.5691(3) 0.35159(13) 0.66189(10) 0.0244(5) Uani 1 1 d . . . . .
C39 C 0.5300(3) 0.22533(13) 0.58456(10) 0.0273(5) Uani 1 1 d . . . . .
C40 C -0.1061(4) 1.06301(13) 0.65125(10) 0.0296(5) Uani 1 1 d . . . . .
H40 H -0.189565 1.106746 0.657994 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6294(4) 0.24926(14) 0.53954(11) 0.0314(5) Uani 1 1 d . . . . .
H41 H 0.714221 0.296365 0.548375 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5961(4) 0.76163(13) 0.91410(10) 0.0314(5) Uani 1 1 d . . . . .
H42 H 0.481800 0.783888 0.897450 0.038 Uiso 1 1 calc R U . . .
C43 C 0.8871(4) 0.68305(14) 0.90087(11) 0.0336(6) Uani 1 1 d . . . . .
H43 H 0.969778 0.651771 0.875280 0.040 Uiso 1 1 calc R U . . .
C44 C 0.1436(4) 0.93343(14) 0.94384(10) 0.0335(6) Uani 1 1 d . . . . .
H44A H 0.168258 0.967603 0.983596 0.050 Uiso 1 1 calc R U . . .
H44B H 0.221314 0.885963 0.942734 0.050 Uiso 1 1 calc R U . . .
H44C H 0.000878 0.917480 0.935367 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5646(4) 0.20124(14) 0.78852(10) 0.0303(5) Uani 1 1 d . . . . .
C46 C 0.0837(4) 1.05298(14) 0.89845(10) 0.0327(6) Uani 1 1 d . . . . .
H46A H -0.058139 1.036538 0.887575 0.049 Uiso 1 1 calc R U . . .
H46B H 0.129251 1.083950 0.869928 0.049 Uiso 1 1 calc R U . . .
H46C H 0.101405 1.085693 0.938837 0.049 Uiso 1 1 calc R U . . .
C47 C 0.0938(4) 0.97869(14) 0.58710(10) 0.0329(6) Uani 1 1 d . . . . .
H47 H 0.147305 0.964605 0.549784 0.039 Uiso 1 1 calc R U . . .
C48 C -0.0307(4) 1.04189(14) 0.59647(10) 0.0332(6) Uani 1 1 d . . . . .
H48 H -0.063828 1.070472 0.565500 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4096(4) 0.15517(14) 0.57145(11) 0.0335(6) Uani 1 1 d . . . . .
H49 H 0.344173 0.137471 0.601957 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4296(4) 1.00434(15) 0.91099(10) 0.0334(6) Uani 1 1 d . . . . .
H50A H 0.451996 1.039324 0.950464 0.050 Uiso 1 1 calc R U . . .
H50B H 0.471818 1.032827 0.880586 0.050 Uiso 1 1 calc R U . . .
H50C H 0.507542 0.957094 0.910935 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1040(3) 0.42361(14) 0.72386(13) 0.0363(6) Uani 1 1 d . . . . .
C52 C 0.0784(3) 0.44773(14) 0.66870(13) 0.0372(6) Uani 1 1 d . . . . .
C53 C 0.4718(4) 0.11821(14) 0.75874(11) 0.0342(6) Uani 1 1 d . . . . .
H53A H 0.553469 0.093830 0.727586 0.051 Uiso 1 1 calc R U . . .
H53B H 0.335873 0.123164 0.740750 0.051 Uiso 1 1 calc R U . . .
H53C H 0.467118 0.084773 0.788911 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7783(4) 0.19410(15) 0.81557(12) 0.0378(6) Uani 1 1 d . . . . .
H54A H 0.777179 0.157958 0.843953 0.057 Uiso 1 1 calc R U . . .
H54B H 0.834043 0.246668 0.836466 0.057 Uiso 1 1 calc R U . . .
H54C H 0.860615 0.173115 0.783622 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6046(4) 0.20446(15) 0.48210(11) 0.0365(6) Uani 1 1 d . . . . .
H55 H 0.672178 0.220909 0.451512 0.044 Uiso 1 1 calc R U . . .
C56 C 0.1547(4) 0.47272(15) 0.83531(13) 0.0407(7) Uani 1 1 d . . . . .
C57 C 0.6414(5) 0.77302(15) 0.97522(11) 0.0420(7) Uani 1 1 d . . . . .
H57 H 0.557663 0.803546 1.000902 0.050 Uiso 1 1 calc R U . . .
C58 C 0.3075(4) 0.51654(16) 0.87421(14) 0.0451(7) Uani 1 1 d . . . . .
H58 H 0.398767 0.550077 0.859784 0.054 Uiso 1 1 calc R U . . .
C59 C 0.4806(4) 0.13519(15) 0.46895(12) 0.0400(6) Uani 1 1 d . . . . .
H59 H 0.461803 0.104761 0.429378 0.048 Uiso 1 1 calc R U . . .
C60 C 0.3864(4) 0.11146(15) 0.51349(11) 0.0392(6) Uani 1 1 d . . . . .
H60 H 0.303049 0.063948 0.504510 0.047 Uiso 1 1 calc R U . . .
C61 C 0.0581(4) 0.38891(15) 0.61592(14) 0.0448(7) Uani 1 1 d . . . . .
H61 H 0.040194 0.404071 0.578029 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1104(4) 0.34265(15) 0.72681(16) 0.0476(8) Uani 1 1 d . . . . .
H62 H 0.129442 0.326641 0.764377 0.057 Uiso 1 1 calc R U . . .
C63 C 0.9302(5) 0.69551(15) 0.96211(12) 0.0425(7) Uani 1 1 d . . . . .
H63 H 1.044470 0.673202 0.978752 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8084(5) 0.74033(16) 0.99975(12) 0.0478(8) Uani 1 1 d . . . . .
H64 H 0.838831 0.748607 1.041933 0.057 Uiso 1 1 calc R U . . .
C65 C 0.0209(4) 0.42385(16) 0.85620(14) 0.0474(7) Uani 1 1 d . . . . .
H65 H -0.084606 0.394386 0.829745 0.057 Uiso 1 1 calc R U . . .
C66 C 0.4377(5) 0.23781(16) 0.83830(12) 0.0441(7) Uani 1 1 d . . . . .
H66A H 0.299449 0.240377 0.821214 0.066 Uiso 1 1 calc R U . . .
H66B H 0.492499 0.291570 0.856508 0.066 Uiso 1 1 calc R U . . .
H66C H 0.440455 0.204772 0.868875 0.066 Uiso 1 1 calc R U . . .
C67 C 0.0642(4) 0.30939(16) 0.61909(17) 0.0537(9) Uani 1 1 d . . . . .
H67 H 0.051669 0.270131 0.583354 0.064 Uiso 1 1 calc R U . . .
C68 C 0.0883(4) 0.28660(15) 0.67412(18) 0.0555(10) Uani 1 1 d . . . . .
H68 H 0.089834 0.231670 0.675709 0.067 Uiso 1 1 calc R U . . .
C69 C 0.3260(5) 0.51119(18) 0.93348(16) 0.0574(9) Uani 1 1 d . . . . .
H69 H 0.429702 0.541570 0.960092 0.069 Uiso 1 1 calc R U . . .
C70 C 0.0425(5) 0.41845(19) 0.91575(16) 0.0606(9) Uani 1 1 d . . . . .
H70 H -0.047875 0.384590 0.930205 0.073 Uiso 1 1 calc R U . . .
C71 C 0.1951(5) 0.4620(2) 0.95488(16) 0.0651(10) Uani 1 1 d . . . . .
H71 H 0.209328 0.457979 0.995885 0.078 Uiso 1 1 calc R U . . .
O3A O 0.6066(4) 0.63044(12) 0.55983(10) 0.0651(7) Uani 1 1 d G . . . .
H3AA H 0.491381 0.606822 0.544898 0.098 Uiso 1 1 d G U . . .
H3AB H 0.624338 0.630181 0.597896 0.098 Uiso 1 1 d G U . . .
O1B O 0.0749(8) 0.2927(2) 0.4795(2) 0.0688(18) Uani 0.447(5) 1 d G . P A 1
H1BA H 0.189689 0.313532 0.473818 0.103 Uiso 0.447(5) 1 d G U P A 1
H1BB H 0.090093 0.244731 0.485789 0.103 Uiso 0.447(5) 1 d G U P A 1
O1A O 0.0425(7) 0.4563(2) 0.45211(16) 0.0537(13) Uani 0.553(5) 1 d G . P A 2
H1AA H 0.130468 0.420176 0.447551 0.081 Uiso 0.553(5) 1 d G U P A 2
H1AB H -0.001181 0.460218 0.415850 0.081 Uiso 0.553(5) 1 d G U P A 2
O2A O 0.8234(6) 0.4213(2) 0.45622(16) 0.0503(12) Uani 0.537(5) 1 d G . P B 1
H2AA H 0.860947 0.461222 0.485240 0.075 Uiso 0.537(5) 1 d G U P B 1
H2AB H 0.834349 0.439948 0.423821 0.075 Uiso 0.537(5) 1 d G U P B 1
O2B O 0.6759(7) 0.4657(3) 0.4995(2) 0.0566(15) Uani 0.463(5) 1 d G . P B 2
H2BA H 0.557715 0.449650 0.506362 0.085 Uiso 0.463(5) 1 d G U P B 2
H2BB H 0.670428 0.517053 0.503458 0.085 Uiso 0.463(5) 1 d G U P B 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
N1 N5 1.367(2) . ?
N1 C18 1.389(3) . ?
N1 C26 1.429(3) . ?
N2 N4 1.383(2) . ?
N2 C19 1.392(3) . ?
N2 C22 1.425(3) . ?
N3 C15 1.334(3) . ?
N3 C14 1.375(3) . ?
N4 C15 1.327(3) . ?
N5 C17 1.331(3) . ?
N6 C17 1.341(3) . ?
N6 C13 1.385(3) . ?
N7 N8 1.370(3) . ?
N7 C38 1.400(3) . ?
N7 C39 1.427(3) . ?
N8 C72 1.322(3) . ?
N9 C72 1.340(3) . ?
N9 C35 1.369(3) . ?
N10 C37 1.321(3) . ?
N10 N11 1.362(3) . ?
N11 C51 1.394(3) . ?
N11 C56 1.426(4) . ?
N12 C37 1.340(3) . ?
N12 C52 1.390(3) . ?
C13 C36 1.406(3) . ?
C13 C18 1.411(3) . ?
C14 C20 1.399(3) . ?
C14 C19 1.410(3) . ?
C15 C29 1.531(3) . ?
C16 C25 1.381(3) . ?
C16 C33 1.403(3) . ?
C16 C17 1.491(3) . ?
C18 C23 1.399(3) . ?
C19 C24 1.407(3) . ?
C20 C21L 1.386(3) . ?
C20 H20 0.9500 . ?
C21L C34 1.399(3) . ?
C21L C37 1.495(3) . ?
C22 C32 1.389(3) . ?
C22 C27 1.398(3) . ?
C23 C30 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C34 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C35 1.406(3) . ?
C25 H25 0.9500 . ?
C26 C43 1.386(3) . ?
C26 C42 1.397(3) . ?
C27 C40 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.381(3) . ?
C28 C38 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C44 1.525(3) . ?
C29 C50 1.533(3) . ?
C29 C46 1.536(3) . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C36 1.385(3) . ?
C31 H31 0.9500 . ?
C72 C45 1.525(3) . ?
C32 C47 1.383(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.415(3) . ?
C36 H36 0.9500 . ?
C39 C49 1.393(3) . ?
C39 C41 1.396(4) . ?
C40 C48 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C55 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C57 1.378(3) . ?
C42 H42 0.9500 . ?
C43 C63 1.378(4) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C54 1.528(3) . ?
C45 C66 1.539(3) . ?
C45 C53 1.539(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C60 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.399(4) . ?
C51 C62 1.405(4) . ?
C52 C61 1.411(4) . ?
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 C59 1.394(4) . ?
C55 H55 0.9500 . ?
C56 C65 1.386(4) . ?
C56 C58 1.390(4) . ?
C57 C64 1.391(4) . ?
C57 H57 0.9500 . ?
C58 C69 1.371(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C67 1.381(4) . ?
C61 H61 0.9500 . ?
C62 C68 1.384(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.378(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.385(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C71 1.383(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.389(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
O3A H3AA 0.8696 . ?
O3A H3AB 0.8691 . ?
O1B H1BA 0.8700 . ?
O1B H1BB 0.8700 . ?
O1A H1AA 0.8699 . ?
O1A H1AB 0.8697 . ?
O2A H2AA 0.8701 . ?
O2A H2AB 0.8700 . ?
O2B H2BA 0.8700 . ?
O2B H2BB 0.8698 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 N1 C18 122.08(17) . . ?
N5 N1 C26 113.33(17) . . ?
C18 N1 C26 124.56(17) . . ?
N4 N2 C19 121.64(17) . . ?
N4 N2 C22 113.40(16) . . ?
C19 N2 C22 124.68(17) . . ?
C15 N3 C14 115.18(18) . . ?
C15 N4 N2 116.33(17) . . ?
C17 N5 N1 116.64(18) . . ?
C17 N6 C13 115.03(18) . . ?
N8 N7 C38 121.42(18) . . ?
N8 N7 C39 113.11(17) . . ?
C38 N7 C39 125.24(19) . . ?
C72 N8 N7 117.20(18) . . ?
C72 N9 C35 115.12(19) . . ?
C37 N10 N11 117.1(2) . . ?
N10 N11 C51 121.4(2) . . ?
N10 N11 C56 112.33(19) . . ?
C51 N11 C56 126.3(2) . . ?
C37 N12 C52 114.3(2) . . ?
N6 C13 C36 119.69(19) . . ?
N6 C13 C18 122.05(19) . . ?
C36 C13 C18 118.26(19) . . ?
N3 C14 C20 118.34(19) . . ?
N3 C14 C19 122.65(19) . . ?
C20 C14 C19 118.95(19) . . ?
N4 C15 N3 127.60(18) . . ?
N4 C15 C29 115.79(18) . . ?
N3 C15 C29 116.56(18) . . ?
C25 C16 C33 118.83(19) . . ?
C25 C16 C17 119.52(19) . . ?
C33 C16 C17 121.6(2) . . ?
N5 C17 N6 127.63(19) . . ?
N5 C17 C16 113.28(19) . . ?
N6 C17 C16 119.07(18) . . ?
N1 C18 C23 122.60(19) . . ?
N1 C18 C13 116.53(18) . . ?
C23 C18 C13 120.9(2) . . ?
N2 C19 C24 124.62(19) . . ?
N2 C19 C14 115.81(18) . . ?
C24 C19 C14 119.54(19) . . ?
C21L C20 C14 121.6(2) . . ?
C21L C20 H20 119.2 . . ?
C14 C20 H20 119.2 . . ?
C20 C21L C34 118.8(2) . . ?
C20 C21L C37 119.1(2) . . ?
C34 C21L C37 122.09(19) . . ?
C32 C22 C27 119.8(2) . . ?
C32 C22 N2 121.30(19) . . ?
C27 C22 N2 118.86(19) . . ?
C30 C23 C18 119.3(2) . . ?
C30 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C34 C24 C19 119.9(2) . . ?
C34 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C16 C25 C35 121.2(2) . . ?
C16 C25 H25 119.4 . . ?
C35 C25 H25 119.4 . . ?
C43 C26 C42 121.2(2) . . ?
C43 C26 N1 118.5(2) . . ?
C42 C26 N1 120.2(2) . . ?
C40 C27 C22 119.7(2) . . ?
C40 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C33 C28 C38 119.7(2) . . ?
C33 C28 H28 120.1 . . ?
C38 C28 H28 120.1 . . ?
C44 C29 C15 109.89(19) . . ?
C44 C29 C50 108.99(19) . . ?
C15 C29 C50 108.28(18) . . ?
C44 C29 C46 109.34(19) . . ?
C15 C29 C46 110.71(17) . . ?
C50 C29 C46 109.6(2) . . ?
C23 C30 C31 120.9(2) . . ?
C23 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C36 C31 C30 120.2(2) . . ?
C36 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N8 C72 N9 127.2(2) . . ?
N8 C72 C45 116.24(19) . . ?
N9 C72 C45 116.54(19) . . ?
C47 C32 C22 119.9(2) . . ?
C47 C32 H32 120.0 . . ?
C22 C32 H32 120.0 . . ?
C28 C33 C16 121.4(2) . . ?
C28 C33 H33 119.3 . . ?
C16 C33 H33 119.3 . . ?
C24 C34 C21L 121.2(2) . . ?
C24 C34 H34 119.4 . . ?
C21L C34 H34 119.4 . . ?
N9 C35 C25 118.4(2) . . ?
N9 C35 C38 122.90(19) . . ?
C25 C35 C38 118.7(2) . . ?
C31 C36 C13 120.4(2) . . ?
C31 C36 H36 119.8 . . ?
C13 C36 H36 119.8 . . ?
N10 C37 N12 128.1(2) . . ?
N10 C37 C21L 112.13(19) . . ?
N12 C37 C21L 119.8(2) . . ?
C28 C38 N7 124.5(2) . . ?
C28 C38 C35 120.03(19) . . ?
N7 C38 C35 115.4(2) . . ?
C49 C39 C41 119.5(2) . . ?
C49 C39 N7 118.5(2) . . ?
C41 C39 N7 121.9(2) . . ?
C48 C40 C27 120.4(2) . . ?
C48 C40 H40 119.8 . . ?
C27 C40 H40 119.8 . . ?
C55 C41 C39 120.0(2) . . ?
C55 C41 H41 120.0 . . ?
C39 C41 H41 120.0 . . ?
C57 C42 C26 118.7(2) . . ?
C57 C42 H42 120.6 . . ?
C26 C42 H42 120.6 . . ?
C63 C43 C26 119.1(2) . . ?
C63 C43 H43 120.4 . . ?
C26 C43 H43 120.4 . . ?
C29 C44 H44A 109.5 . . ?
C29 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C29 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C72 C45 C54 108.0(2) . . ?
C72 C45 C66 109.48(18) . . ?
C54 C45 C66 109.5(2) . . ?
C72 C45 C53 111.34(19) . . ?
C54 C45 C53 109.74(19) . . ?
C66 C45 C53 108.8(2) . . ?
C29 C46 H46A 109.5 . . ?
C29 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C29 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C32 C47 C48 120.5(2) . . ?
C32 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C40 C48 C47 119.6(2) . . ?
C40 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C60 C49 C39 119.4(2) . . ?
C60 C49 H49 120.3 . . ?
C39 C49 H49 120.3 . . ?
C29 C50 H50A 109.5 . . ?
C29 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C29 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N11 C51 C52 116.8(2) . . ?
N11 C51 C62 122.3(3) . . ?
C52 C51 C62 120.9(3) . . ?
N12 C52 C51 122.4(2) . . ?
N12 C52 C61 119.0(3) . . ?
C51 C52 C61 118.6(2) . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C55 C59 120.2(2) . . ?
C41 C55 H55 119.9 . . ?
C59 C55 H55 119.9 . . ?
C65 C56 C58 120.3(3) . . ?
C65 C56 N11 120.8(2) . . ?
C58 C56 N11 118.7(3) . . ?
C42 C57 C64 120.8(2) . . ?
C42 C57 H57 119.6 . . ?
C64 C57 H57 119.6 . . ?
C69 C58 C56 119.8(3) . . ?
C69 C58 H58 120.1 . . ?
C56 C58 H58 120.1 . . ?
C60 C59 C55 119.4(2) . . ?
C60 C59 H59 120.3 . . ?
C55 C59 H59 120.3 . . ?
C59 C60 C49 121.4(3) . . ?
C59 C60 H60 119.3 . . ?
C49 C60 H60 119.3 . . ?
C67 C61 C52 120.3(3) . . ?
C67 C61 H61 119.9 . . ?
C52 C61 H61 119.9 . . ?
C68 C62 C51 118.9(3) . . ?
C68 C62 H62 120.5 . . ?
C51 C62 H62 120.5 . . ?
C43 C63 C64 120.7(2) . . ?
C43 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C57 119.5(2) . . ?
C63 C64 H64 120.3 . . ?
C57 C64 H64 120.3 . . ?
C70 C65 C56 119.3(3) . . ?
C70 C65 H65 120.4 . . ?
C56 C65 H65 120.4 . . ?
C45 C66 H66A 109.5 . . ?
C45 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C45 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 C68 120.3(3) . . ?
C61 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C62 C68 C67 121.0(3) . . ?
C62 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C58 C69 C71 120.6(3) . . ?
C58 C69 H69 119.7 . . ?
C71 C69 H69 119.7 . . ?
C65 C70 C71 120.7(3) . . ?
C65 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C69 C71 C70 119.3(3) . . ?
C69 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
H3AA O3A H3AB 109.5 . . ?
H1BA O1B H1BB 109.5 . . ?
H1AA O1A H1AB 104.5 . . ?
H2AA O2A H2AB 104.5 . . ?
H2BA O2B H2BB 104.5 . . ?

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
C19 N2 N4 C15 7.0(3) . . . . ?
C22 N2 N4 C15 -178.75(18) . . . . ?
C18 N1 N5 C17 -0.3(3) . . . . ?
C26 N1 N5 C17 -178.67(19) . . . . ?
C38 N7 N8 C72 -5.8(3) . . . . ?
C39 N7 N8 C72 179.40(18) . . . . ?
C37 N10 N11 C51 2.3(3) . . . . ?
C37 N10 N11 C56 -178.8(2) . . . . ?
C17 N6 C13 C36 -179.10(19) . . . . ?
C17 N6 C13 C18 1.5(3) . . . . ?
C15 N3 C14 C20 -172.8(2) . . . . ?
C15 N3 C14 C19 4.4(3) . . . . ?
N2 N4 C15 N3 1.5(3) . . . . ?
N2 N4 C15 C29 178.76(17) . . . . ?
C14 N3 C15 N4 -7.0(3) . . . . ?
C14 N3 C15 C29 175.70(18) . . . . ?
N1 N5 C17 N6 -0.8(3) . . . . ?
N1 N5 C17 C16 -179.14(17) . . . . ?
C13 N6 C17 N5 0.2(3) . . . . ?
C13 N6 C17 C16 178.45(18) . . . . ?
C25 C16 C17 N5 0.6(3) . . . . ?
C33 C16 C17 N5 178.98(19) . . . . ?
C25 C16 C17 N6 -178.0(2) . . . . ?
C33 C16 C17 N6 0.5(3) . . . . ?
N5 N1 C18 C23 -176.84(19) . . . . ?
C26 N1 C18 C23 1.3(3) . . . . ?
N5 N1 C18 C13 1.9(3) . . . . ?
C26 N1 C18 C13 -180.0(2) . . . . ?
N6 C13 C18 N1 -2.5(3) . . . . ?
C36 C13 C18 N1 178.14(19) . . . . ?
N6 C13 C18 C23 176.22(19) . . . . ?
C36 C13 C18 C23 -3.1(3) . . . . ?
N4 N2 C19 C24 169.17(19) . . . . ?
C22 N2 C19 C24 -4.4(3) . . . . ?
N4 N2 C19 C14 -8.9(3) . . . . ?
C22 N2 C19 C14 177.53(19) . . . . ?
N3 C14 C19 N2 3.0(3) . . . . ?
C20 C14 C19 N2 -179.76(19) . . . . ?
N3 C14 C19 C24 -175.2(2) . . . . ?
C20 C14 C19 C24 2.0(3) . . . . ?
N3 C14 C20 C21L 175.8(2) . . . . ?
C19 C14 C20 C21L -1.6(3) . . . . ?
C14 C20 C21L C34 0.7(3) . . . . ?
C14 C20 C21L C37 -176.2(2) . . . . ?
N4 N2 C22 C32 142.4(2) . . . . ?
C19 N2 C22 C32 -43.6(3) . . . . ?
N4 N2 C22 C27 -36.8(3) . . . . ?
C19 N2 C22 C27 137.2(2) . . . . ?
N1 C18 C23 C30 -177.8(2) . . . . ?
C13 C18 C23 C30 3.6(3) . . . . ?
N2 C19 C24 C34 -179.7(2) . . . . ?
C14 C19 C24 C34 -1.7(3) . . . . ?
C33 C16 C25 C35 0.0(3) . . . . ?
C17 C16 C25 C35 178.50(19) . . . . ?
N5 N1 C26 C43 53.6(3) . . . . ?
C18 N1 C26 C43 -124.7(2) . . . . ?
N5 N1 C26 C42 -123.4(2) . . . . ?
C18 N1 C26 C42 58.3(3) . . . . ?
C32 C22 C27 C40 1.0(3) . . . . ?
N2 C22 C27 C40 -179.8(2) . . . . ?
N4 C15 C29 C44 148.8(2) . . . . ?
N3 C15 C29 C44 -33.6(3) . . . . ?
N4 C15 C29 C50 -92.3(2) . . . . ?
N3 C15 C29 C50 85.3(2) . . . . ?
N4 C15 C29 C46 27.9(3) . . . . ?
N3 C15 C29 C46 -154.5(2) . . . . ?
C18 C23 C30 C31 -1.6(3) . . . . ?
C23 C30 C31 C36 -0.8(3) . . . . ?
N7 N8 C72 N9 -3.2(3) . . . . ?
N7 N8 C72 C45 -179.99(18) . . . . ?
C35 N9 C72 N8 7.8(3) . . . . ?
C35 N9 C72 C45 -175.45(19) . . . . ?
C27 C22 C32 C47 -1.1(3) . . . . ?
N2 C22 C32 C47 179.7(2) . . . . ?
C38 C28 C33 C16 -0.6(3) . . . . ?
C25 C16 C33 C28 -1.1(3) . . . . ?
C17 C16 C33 C28 -179.5(2) . . . . ?
C19 C24 C34 C21L 0.9(3) . . . . ?
C20 C21L C34 C24 -0.4(3) . . . . ?
C37 C21L C34 C24 176.4(2) . . . . ?
C72 N9 C35 C25 173.76(19) . . . . ?
C72 N9 C35 C38 -3.6(3) . . . . ?
C16 C25 C35 N9 -174.9(2) . . . . ?
C16 C25 C35 C38 2.6(3) . . . . ?
C30 C31 C36 C13 1.3(3) . . . . ?
N6 C13 C36 C31 -178.7(2) . . . . ?
C18 C13 C36 C31 0.7(3) . . . . ?
N11 N10 C37 N12 -0.2(3) . . . . ?
N11 N10 C37 C21L 178.14(18) . . . . ?
C52 N12 C37 N10 -1.7(3) . . . . ?
C52 N12 C37 C21L -179.88(19) . . . . ?
C20 C21L C37 N10 8.0(3) . . . . ?
C34 C21L C37 N10 -168.8(2) . . . . ?
C20 C21L C37 N12 -173.6(2) . . . . ?
C34 C21L C37 N12 9.6(3) . . . . ?
C33 C28 C38 N7 -179.6(2) . . . . ?
C33 C28 C38 C35 3.2(3) . . . . ?
N8 N7 C38 C28 -168.2(2) . . . . ?
C39 N7 C38 C28 5.9(3) . . . . ?
N8 N7 C38 C35 9.1(3) . . . . ?
C39 N7 C38 C35 -176.81(19) . . . . ?
N9 C35 C38 C28 173.2(2) . . . . ?
C25 C35 C38 C28 -4.2(3) . . . . ?
N9 C35 C38 N7 -4.2(3) . . . . ?
C25 C35 C38 N7 178.43(19) . . . . ?
N8 N7 C39 C49 31.5(3) . . . . ?
C38 N7 C39 C49 -143.0(2) . . . . ?
N8 N7 C39 C41 -145.3(2) . . . . ?
C38 N7 C39 C41 40.2(3) . . . . ?
C22 C27 C40 C48 0.0(4) . . . . ?
C49 C39 C41 C55 1.5(3) . . . . ?
N7 C39 C41 C55 178.2(2) . . . . ?
C43 C26 C42 C57 0.9(4) . . . . ?
N1 C26 C42 C57 177.9(2) . . . . ?
C42 C26 C43 C63 -1.2(4) . . . . ?
N1 C26 C43 C63 -178.2(2) . . . . ?
N8 C72 C45 C54 104.7(2) . . . . ?
N9 C72 C45 C54 -72.4(2) . . . . ?
N8 C72 C45 C66 -136.2(2) . . . . ?
N9 C72 C45 C66 46.7(3) . . . . ?
N8 C72 C45 C53 -15.8(3) . . . . ?
N9 C72 C45 C53 167.0(2) . . . . ?
C22 C32 C47 C48 0.1(4) . . . . ?
C27 C40 C48 C47 -1.0(4) . . . . ?
C32 C47 C48 C40 0.9(4) . . . . ?
C41 C39 C49 C60 -1.8(3) . . . . ?
N7 C39 C49 C60 -178.6(2) . . . . ?
N10 N11 C51 C52 -2.3(3) . . . . ?
C56 N11 C51 C52 178.9(2) . . . . ?
N10 N11 C51 C62 175.5(2) . . . . ?
C56 N11 C51 C62 -3.3(4) . . . . ?
C37 N12 C52 C51 1.5(3) . . . . ?
C37 N12 C52 C61 -176.2(2) . . . . ?
N11 C51 C52 N12 0.3(3) . . . . ?
C62 C51 C52 N12 -177.5(2) . . . . ?
N11 C51 C52 C61 178.1(2) . . . . ?
C62 C51 C52 C61 0.3(4) . . . . ?
C39 C41 C55 C59 -0.1(4) . . . . ?
N10 N11 C56 C65 129.1(2) . . . . ?
C51 N11 C56 C65 -52.0(4) . . . . ?
N10 N11 C56 C58 -46.2(3) . . . . ?
C51 N11 C56 C58 132.7(3) . . . . ?
C26 C42 C57 C64 -0.2(4) . . . . ?
C65 C56 C58 C69 0.1(4) . . . . ?
N11 C56 C58 C69 175.5(2) . . . . ?
C41 C55 C59 C60 -0.9(4) . . . . ?
C55 C59 C60 C49 0.6(4) . . . . ?
C39 C49 C60 C59 0.7(4) . . . . ?
N12 C52 C61 C67 177.7(2) . . . . ?
C51 C52 C61 C67 -0.2(4) . . . . ?
N11 C51 C62 C68 -178.5(2) . . . . ?
C52 C51 C62 C68 -0.8(4) . . . . ?
C26 C43 C63 C64 0.8(4) . . . . ?
C43 C63 C64 C57 -0.1(4) . . . . ?
C42 C57 C64 C63 -0.2(4) . . . . ?
C58 C56 C65 C70 -0.8(4) . . . . ?
N11 C56 C65 C70 -176.1(3) . . . . ?
C52 C61 C67 C68 0.6(4) . . . . ?
C51 C62 C68 C67 1.2(4) . . . . ?
C61 C67 C68 C62 -1.1(4) . . . . ?
C56 C58 C69 C71 0.6(5) . . . . ?
C56 C65 C70 C71 0.7(5) . . . . ?
C58 C69 C71 C70 -0.7(5) . . . . ?
C65 C70 C71 C69 0.1(5) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Mixture of MeCN and CH2Cl2'
