# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PY_F
_database_code_depnum_ccdc_archive 'CCDC 2060790'
loop_
_audit_author_name
_audit_author_address
'Kyung-Ryang Wee'
;Daegu University
South Korea
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H32 F4 N2'
_chemical_formula_sum            'C52 H32 F4 N2'
_chemical_formula_weight         760.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.7743(11)
_cell_length_b                   11.1285(13)
_cell_length_c                   16.6643(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.374(2)
_cell_angle_gamma                90
_cell_volume                     1896.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55633
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.1727
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4705
_reflns_number_gt                2455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0409P)²+1.9336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4705
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8821(2) 0.3349(3) 0.72362(18) 0.0468(8) Uani 1 1 d . . . . .
C1 C 0.9467(3) 0.2529(3) 0.68584(19) 0.0357(7) Uani 1 1 d . . . . .
C2 C 1.0737(3) 0.2752(3) 0.6856(2) 0.0491(9) Uani 1 1 d . . . . .
H2 H 1.1158 0.3468 0.7092 0.059 Uiso 1 1 calc R U . . .
C3 C 1.1380(3) 0.1937(4) 0.6510(2) 0.0575(11) Uani 1 1 d . . . . .
H3 H 1.2243 0.2082 0.6516 0.069 Uiso 1 1 calc R U . . .
C4 C 1.0743(3) 0.0915(4) 0.6158(2) 0.0579(11) Uani 1 1 d . . . . .
C5 C 0.9489(3) 0.0673(3) 0.6129(2) 0.0504(9) Uani 1 1 d . . . . .
H5 H 0.9066 -0.0030 0.5868 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8859(3) 0.1483(3) 0.6490(2) 0.0395(8) Uani 1 1 d . . . . .
H6 H 0.8001 0.1321 0.6487 0.047 Uiso 1 1 calc R U . . .
F1 F 1.1361(2) 0.0090(3) 0.58215(17) 0.1082(11) Uani 1 1 d . . . . .
C7 C 0.9548(3) 0.3962(3) 0.7982(2) 0.0399(8) Uani 1 1 d . . . . .
C8 C 1.0359(3) 0.3331(3) 0.8665(2) 0.0458(9) Uani 1 1 d . . . . .
H8 H 1.0411 0.2490 0.8638 0.055 Uiso 1 1 calc R U . . .
C9 C 1.1090(3) 0.3929(3) 0.9382(2) 0.0499(9) Uani 1 1 d . . . . .
H9 H 1.1660 0.3508 0.9840 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0967(3) 0.5146(3) 0.9412(2) 0.0458(9) Uani 1 1 d . . . . .
C11 C 1.0169(3) 0.5798(3) 0.8762(2) 0.0472(9) Uani 1 1 d . . . . .
H11 H 1.0103 0.6636 0.8805 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9461(3) 0.5201(3) 0.8039(2) 0.0458(9) Uani 1 1 d . . . . .
H12 H 0.8914 0.5636 0.7579 0.055 Uiso 1 1 calc R U . . .
F2 F 1.16887(19) 0.5735(2) 1.01291(14) 0.0668(7) Uani 1 1 d . . . . .
C13 C 0.7467(3) 0.3582(3) 0.6878(2) 0.0373(8) Uani 1 1 d . . . . .
C14 C 0.6883(3) 0.3618(3) 0.6010(2) 0.0377(8) Uani 1 1 d . . . . .
H14 H 0.7390 0.3488 0.5650 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5561(3) 0.3844(3) 0.5670(2) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.5174 0.3837 0.5079 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4786(3) 0.4082(3) 0.61809(19) 0.0331(7) Uani 1 1 d . . . . .
C17 C 0.5389(3) 0.4057(3) 0.7048(2) 0.0413(8) Uani 1 1 d . . . . .
H17 H 0.4893 0.4221 0.7409 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6711(3) 0.3794(3) 0.7396(2) 0.0456(9) Uani 1 1 d . . . . .
H18 H 0.7093 0.3761 0.7986 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3372(3) 0.4364(3) 0.58187(19) 0.0331(7) Uani 1 1 d . . . . .
C20 C 0.2591(3) 0.3772(3) 0.51064(19) 0.0364(7) Uani 1 1 d . . . . .
H20 H 0.2974 0.3202 0.4841 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1249(3) 0.4000(3) 0.47712(19) 0.0344(7) Uani 1 1 d . . . . .
C22 C 0.0681(3) 0.4877(3) 0.51630(18) 0.0307(7) Uani 1 1 d . . . . .
C23 C 0.1471(3) 0.5504(3) 0.58799(19) 0.0341(7) Uani 1 1 d . . . . .
C24 C 0.2797(3) 0.5223(3) 0.6198(2) 0.0365(8) Uani 1 1 d . . . . .
H24 H 0.3319 0.5624 0.6683 0.044 Uiso 1 1 calc R U . . .
C25 C 0.0425(3) 0.3375(3) 0.4056(2) 0.0447(9) Uani 1 1 d . . . . .
H25 H 0.0792 0.2787 0.3794 0.054 Uiso 1 1 calc R U . . .
C26 C -0.0871(3) 0.3604(3) 0.3742(2) 0.0463(9) Uani 1 1 d . . . . .
H26 H -0.1386 0.3172 0.3269 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 C1 1.411(4) . ?
N1 C13 1.415(3) . ?
N1 C7 1.419(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.392(4) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9400 . ?
C4 F1 1.355(4) . ?
C4 C5 1.364(5) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.387(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.364(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.361(5) . ?
C10 F2 1.369(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.381(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.385(4) . ?
C16 C19 1.484(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.386(4) . ?
C19 C24 1.395(4) . ?
C20 C21 1.399(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.416(4) . ?
C21 C25 1.424(4) . ?
C22 C23 1.413(4) . ?
C22 C22 1.422(5) 3_566 ?
C23 C24 1.394(4) . ?
C23 C26 1.434(4) 3_566 ?
C24 H24 0.9400 . ?
C25 C26 1.352(4) . ?
C25 H25 0.9400 . ?
C26 C23 1.434(4) 3_566 ?
C26 H26 0.9400 . ?

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
C1 N1 C13 121.2(3) . . ?
C1 N1 C7 119.2(2) . . ?
C13 N1 C7 119.5(3) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 N1 120.8(3) . . ?
C2 C1 N1 120.7(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
F1 C4 C3 119.9(3) . . ?
F1 C4 C5 117.5(4) . . ?
C3 C4 C5 122.6(3) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 N1 120.5(3) . . ?
C8 C7 N1 120.4(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 123.0(3) . . ?
C11 C10 F2 118.8(3) . . ?
C9 C10 F2 118.2(3) . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 N1 120.0(3) . . ?
C14 C13 N1 121.0(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 C19 120.8(3) . . ?
C15 C16 C19 121.8(3) . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C24 118.5(3) . . ?
C20 C19 C16 121.1(3) . . ?
C24 C19 C16 120.4(3) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 C25 122.6(3) . . ?
C22 C21 C25 118.5(3) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 C22 120.1(3) . 3_566 ?
C21 C22 C22 120.0(3) . 3_566 ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C26 122.6(3) . 3_566 ?
C22 C23 C26 118.6(3) . 3_566 ?
C23 C24 C19 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
C26 C25 C21 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C25 H25 119.1 . . ?
C25 C26 C23 120.9(3) . 3_566 ?
C25 C26 H26 119.5 . . ?
C23 C26 H26 119.5 3_566 . ?

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
C13 N1 C1 C6 -37.9(5) . . . . ?
C7 N1 C1 C6 143.0(3) . . . . ?
C13 N1 C1 C2 142.6(3) . . . . ?
C7 N1 C1 C2 -36.4(4) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
N1 C1 C2 C3 178.1(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 F1 -179.2(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
F1 C4 C5 C6 178.0(3) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
N1 C1 C6 C5 -179.3(3) . . . . ?
C1 N1 C7 C12 129.5(3) . . . . ?
C13 N1 C7 C12 -49.5(5) . . . . ?
C1 N1 C7 C8 -50.3(4) . . . . ?
C13 N1 C7 C8 130.6(3) . . . . ?
C12 C7 C8 C9 -1.4(5) . . . . ?
N1 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C8 C9 C10 F2 179.5(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
F2 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
N1 C7 C12 C11 -179.8(3) . . . . ?
C1 N1 C13 C18 144.3(3) . . . . ?
C7 N1 C13 C18 -36.6(5) . . . . ?
C1 N1 C13 C14 -36.6(5) . . . . ?
C7 N1 C13 C14 142.5(3) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
N1 C13 C14 C15 179.8(3) . . . . ?
C13 C14 C15 C16 2.3(5) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C14 C15 C16 C19 178.0(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C19 C16 C17 C18 180.0(3) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
N1 C13 C18 C17 178.2(3) . . . . ?
C16 C17 C18 C13 1.7(5) . . . . ?
C17 C16 C19 C20 -141.8(3) . . . . ?
C15 C16 C19 C20 38.8(4) . . . . ?
C17 C16 C19 C24 37.3(4) . . . . ?
C15 C16 C19 C24 -142.1(3) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
C16 C19 C20 C21 178.0(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C19 C20 C21 C25 -178.0(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C25 C21 C22 C23 179.3(3) . . . . ?
C20 C21 C22 C22 -179.7(3) . . . 3_566 ?
C25 C21 C22 C22 -0.4(5) . . . 3_566 ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C22 C23 C24 178.4(3) 3_566 . . . ?
C21 C22 C23 C26 179.4(3) . . . 3_566 ?
C22 C22 C23 C26 -0.8(5) 3_566 . . 3_566 ?
C22 C23 C24 C19 1.6(5) . . . . ?
C26 C23 C24 C19 -179.2(3) 3_566 . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C16 C19 C24 C23 -179.5(3) . . . . ?
C20 C21 C25 C26 179.8(3) . . . . ?
C22 C21 C25 C26 0.5(5) . . . . ?
C21 C25 C26 C23 0.1(5) . . . 3_566 ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_PY_Me
_database_code_depnum_ccdc_archive 'CCDC 2060791'
loop_
_audit_author_name
_audit_author_address
'Kyung-Ryang Wee'
;Daegu University
South Korea
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 N2'
_chemical_formula_sum            'C56 H44 N2'
_chemical_formula_weight         744.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   36.361(3)
_cell_length_b                   7.2580(6)
_cell_length_c                   33.477(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.615(2)
_cell_angle_gamma                90
_cell_volume                     8268.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5509
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113454
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.2080
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         26.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8096
_reflns_number_gt                3705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0770P)²+3.5499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8096
_refine_ls_number_parameters     527
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.043
_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 0.49597(7) 1.0498(3) 0.10782(7) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.46764(9) 0.9525(4) 0.07431(9) 0.0389(8) Uani 1 1 d . . . . .
C2 C 0.44066(9) 0.8361(4) 0.08265(10) 0.0452(8) Uani 1 1 d . . . . .
H2 H 0.4415 0.8196 0.1108 0.054 Uiso 1 1 calc R U . . .
C3 C 0.41287(9) 0.7457(5) 0.04971(10) 0.0493(9) Uani 1 1 d . . . . .
H3 H 0.3953 0.6660 0.0561 0.059 Uiso 1 1 calc R U . . .
C5 C 0.43681(9) 0.8803(4) -0.00055(10) 0.0466(9) Uani 1 1 d . . . . .
H5 H 0.4358 0.8962 -0.0288 0.056 Uiso 1 1 calc R U . . .
C6 C 0.46546(9) 0.9707(4) 0.03223(9) 0.0427(8) Uani 1 1 d . . . . .
H6 H 0.4838 1.0457 0.0259 0.051 Uiso 1 1 calc R U . . .
C7 C 0.37760(10) 0.6707(5) -0.02788(11) 0.0681(11) Uani 1 1 d . . . . .
H7A H 0.3805 0.5384 -0.0239 0.102 Uiso 1 1 calc R U . . .
H7B H 0.3795 0.7036 -0.0551 0.102 Uiso 1 1 calc R U . . .
H7C H 0.3522 0.7081 -0.0274 0.102 Uiso 1 1 calc R U . . .
C8 C 0.51351(10) 1.2130(4) 0.09826(9) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.49018(10) 1.3483(4) 0.07223(10) 0.0478(9) Uani 1 1 d . . . . .
H9 H 0.4627 1.3367 0.0621 0.057 Uiso 1 1 calc R U . . .
C10 C 0.50745(11) 1.5005(5) 0.06123(10) 0.0550(9) Uani 1 1 d . . . . .
H10 H 0.4915 1.5885 0.0425 0.066 Uiso 1 1 calc R U . . .
C11 C 0.54773(11) 1.5264(5) 0.07722(11) 0.0536(9) Uani 1 1 d . . . . .
C12 C 0.57032(10) 1.3928(5) 0.10394(10) 0.0555(10) Uani 1 1 d . . . . .
H12 H 0.5977 1.4089 0.1158 0.067 Uiso 1 1 calc R U . . .
C13 C 0.55367(10) 1.2351(5) 0.11378(10) 0.0481(9) Uani 1 1 d . . . . .
H13 H 0.5698 1.1434 0.1311 0.058 Uiso 1 1 calc R U . . .
C14 C 0.56579(12) 1.6969(5) 0.06592(13) 0.0806(13) Uani 1 1 d . . . . .
H14A H 0.5942 1.6895 0.0787 0.121 Uiso 1 1 calc R U . . .
H14B H 0.5566 1.8050 0.0767 0.121 Uiso 1 1 calc R U . . .
H14C H 0.5582 1.7058 0.0351 0.121 Uiso 1 1 calc R U . . .
C15 C 0.51249(9) 0.9732(4) 0.14928(9) 0.0430(8) Uani 1 1 d . . . . .
C16 C 0.52129(10) 0.7882(5) 0.15562(10) 0.0515(9) Uani 1 1 d . . . . .
H16 H 0.5151 0.7089 0.1320 0.062 Uiso 1 1 calc R U . . .
C17 C 0.53914(10) 0.7179(5) 0.19624(10) 0.0530(9) Uani 1 1 d . . . . .
H17 H 0.5446 0.5911 0.1997 0.064 Uiso 1 1 calc R U . . .
C18 C 0.54924(9) 0.8306(5) 0.23205(9) 0.0443(8) Uani 1 1 d . . . . .
C19 C 0.53951(9) 1.0156(5) 0.22541(10) 0.0462(9) Uani 1 1 d . . . . .
H19 H 0.5453 1.0949 0.2490 0.055 Uiso 1 1 calc R U . . .
C20 C 0.52138(9) 1.0860(5) 0.18475(9) 0.0440(8) Uani 1 1 d . . . . .
H20 H 0.5150 1.2119 0.1812 0.053 Uiso 1 1 calc R U . . .
C21 C 0.57085(9) 0.7542(5) 0.27501(9) 0.0424(8) Uani 1 1 d . . . . .
C22 C 0.56186(9) 0.5801(4) 0.28606(9) 0.0440(8) Uani 1 1 d . . . . .
H22 H 0.5407 0.5154 0.2666 0.053 Uiso 1 1 calc R U . . .
C23 C 0.58308(9) 0.4973(4) 0.32508(9) 0.0400(8) Uani 1 1 d . . . . .
C24 C 0.61530(8) 0.5941(4) 0.35433(9) 0.0362(7) Uani 1 1 d . . . . .
C25 C 0.62469(8) 0.7726(4) 0.34390(9) 0.0383(8) Uani 1 1 d . . . . .
C26 C 0.60195(9) 0.8485(5) 0.30454(9) 0.0446(8) Uani 1 1 d . . . . .
H26 H 0.6079 0.9679 0.2978 0.054 Uiso 1 1 calc R U . . .
C27 C 0.65759(9) 0.8648(5) 0.37404(10) 0.0480(9) Uani 1 1 d . . . . .
H27 H 0.6646 0.9825 0.3674 0.058 Uiso 1 1 calc R U . . .
C28 C 0.67880(9) 0.7877(5) 0.41161(10) 0.0467(9) Uani 1 1 d . . . . .
H28 H 0.7005 0.8519 0.4303 0.056 Uiso 1 1 calc R U . . .
C29 C 0.66909(9) 0.6095(4) 0.42384(9) 0.0381(8) Uani 1 1 d . . . . .
C30 C 0.63731(8) 0.5121(4) 0.39410(9) 0.0357(7) Uani 1 1 d . . . . .
C31 C 0.62651(9) 0.3378(4) 0.40529(9) 0.0384(8) Uani 1 1 d . . . . .
C32 C 0.64653(9) 0.2665(4) 0.44558(9) 0.0449(8) Uani 1 1 d . . . . .
H32 H 0.6393 0.1503 0.4528 0.054 Uiso 1 1 calc R U . . .
C33 C 0.67712(9) 0.3621(4) 0.47578(9) 0.0409(8) Uani 1 1 d . . . . .
C34 C 0.68839(9) 0.5314(4) 0.46403(9) 0.0426(8) Uani 1 1 d . . . . .
H34 H 0.7096 0.5950 0.4837 0.051 Uiso 1 1 calc R U . . .
C35 C 0.59431(9) 0.2420(4) 0.37476(10) 0.0478(9) Uani 1 1 d . . . . .
H35 H 0.5875 0.1239 0.3814 0.057 Uiso 1 1 calc R U . . .
C36 C 0.57377(9) 0.3178(4) 0.33688(10) 0.0461(8) Uani 1 1 d . . . . .
H36 H 0.5528 0.2517 0.3176 0.055 Uiso 1 1 calc R U . . .
C37 C 0.69595(9) 0.2817(4) 0.51881(9) 0.0430(8) Uani 1 1 d . . . . .
C38 C 0.67435(10) 0.1757(4) 0.53742(10) 0.0477(9) Uani 1 1 d . . . . .
H38 H 0.6473 0.1605 0.5227 0.057 Uiso 1 1 calc R U . . .
C39 C 0.69127(10) 0.0922(4) 0.57662(10) 0.0490(9) Uani 1 1 d . . . . .
H39 H 0.6756 0.0247 0.5886 0.059 Uiso 1 1 calc R U . . .
C40 C 0.73175(10) 0.1077(4) 0.59867(10) 0.0468(9) Uani 1 1 d . . . . .
C41 C 0.75358(10) 0.2157(5) 0.58115(10) 0.0521(9) Uani 1 1 d . . . . .
H41 H 0.7807 0.2301 0.5958 0.062 Uiso 1 1 calc R U . . .
C42 C 0.73578(9) 0.3027(4) 0.54230(9) 0.0462(8) Uani 1 1 d . . . . .
H42 H 0.7511 0.3782 0.5314 0.055 Uiso 1 1 calc R U . . .
N2 N 0.74944(8) 0.0146(4) 0.63799(8) 0.0576(8) Uani 1 1 d . . . . .
C43 C 0.73215(10) -0.1489(5) 0.64704(11) 0.0541(10) Uani 1 1 d . . . . .
C44 C 0.71805(11) -0.2846(5) 0.61675(11) 0.0631(11) Uani 1 1 d . . . . .
H44 H 0.7205 -0.2711 0.5899 0.076 Uiso 1 1 calc R U . . .
C45 C 0.70040(11) -0.4400(5) 0.62537(12) 0.0670(11) Uani 1 1 d . . . . .
H45 H 0.6905 -0.5293 0.6039 0.080 Uiso 1 1 calc R U . . .
C46 C 0.69694(11) -0.4680(5) 0.66490(13) 0.0631(10) Uani 1 1 d . . . . .
C47 C 0.71249(11) -0.3343(6) 0.69547(12) 0.0666(11) Uani 1 1 d . . . . .
H47 H 0.7118 -0.3521 0.7230 0.080 Uiso 1 1 calc R U . . .
C48 C 0.72907(11) -0.1751(5) 0.68685(11) 0.0598(10) Uani 1 1 d . . . . .
H48 H 0.7383 -0.0841 0.7080 0.072 Uiso 1 1 calc R U . . .
C49 C 0.67905(13) -0.6425(6) 0.67481(13) 0.0845(13) Uani 1 1 d . . . . .
H49A H 0.6590 -0.6109 0.6865 0.127 Uiso 1 1 calc R U . . .
H49B H 0.6993 -0.7152 0.6954 0.127 Uiso 1 1 calc R U . . .
H49C H 0.6674 -0.7134 0.6488 0.127 Uiso 1 1 calc R U . . .
C50 C 0.78225(10) 0.0903(6) 0.67063(10) 0.0549(10) Uani 1 1 d . . . . .
C51 C 0.81262(11) -0.0237(7) 0.69401(12) 0.0793(13) Uani 1 1 d . . . . .
H51 H 0.8126 -0.1488 0.6867 0.095 Uiso 1 1 calc R U . . .
C52 C 0.84281(13) 0.0467(10) 0.72794(16) 0.108(2) Uani 1 1 d . . . . .
H52 H 0.8631 -0.0327 0.7438 0.129 Uiso 1 1 calc R U . . .
C53 C 0.84449(13) 0.2282(10) 0.73959(14) 0.101(2) Uani 1 1 d . . . . .
C54 C 0.81491(12) 0.3445(7) 0.71493(12) 0.0823(14) Uani 1 1 d . . . . .
H54 H 0.8160 0.4708 0.7215 0.099 Uiso 1 1 calc R U . . .
C55 C 0.78383(10) 0.2763(6) 0.68072(10) 0.0605(10) Uani 1 1 d . . . . .
H55 H 0.7638 0.3561 0.6644 0.073 Uiso 1 1 calc R U . . .
C56 C 0.87566(14) 0.3003(9) 0.77939(15) 0.140(2) Uani 1 1 d . U . . .
H56A H 0.8694 0.2642 0.8042 0.210 Uiso 1 1 calc R U . . .
H56B H 0.8766 0.4336 0.7780 0.210 Uiso 1 1 calc R U . . .
H56C H 0.9010 0.2496 0.7816 0.210 Uiso 1 1 calc R U . . .
C4O C 0.40951(9) 0.7667(4) 0.00741(10) 0.0451(8) Uani 1 1 d . . . . .


_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 C1 1.416(4) . ?
N1 C15 1.418(3) . ?
N1 C8 1.434(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.372(4) . ?
C2 H2 0.9400 . ?
C3 C4O 1.386(4) . ?
C3 H3 0.9400 . ?
C5 C6 1.384(4) . ?
C5 C4O 1.387(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C4O 1.504(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C13 1.376(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(4) . ?
C11 C14 1.510(5) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.379(4) . ?
C15 C20 1.383(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.386(4) . ?
C18 C21 1.483(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.388(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.420(4) . ?
C23 C36 1.436(4) . ?
C24 C25 1.414(4) . ?
C24 C30 1.420(4) . ?
C25 C26 1.399(4) . ?
C25 C27 1.431(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.344(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.438(4) . ?
C28 H28 0.9400 . ?
C29 C34 1.400(4) . ?
C29 C30 1.420(4) . ?
C30 C31 1.414(4) . ?
C31 C32 1.388(4) . ?
C31 C35 1.434(4) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.395(4) . ?
C33 C37 1.480(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.342(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C42 1.392(4) . ?
C37 C38 1.394(4) . ?
C38 C39 1.378(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.400(4) . ?
C39 H39 0.9400 . ?
C40 C41 1.384(5) . ?
C40 N2 1.417(4) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
N2 C50 1.415(4) . ?
N2 C43 1.424(4) . ?
C43 C44 1.376(5) . ?
C43 C48 1.389(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9400 . ?
C46 C47 1.379(5) . ?
C46 C49 1.513(5) . ?
C47 C48 1.380(5) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 C51 1.382(5) . ?
C50 C55 1.388(5) . ?
C51 C52 1.370(6) . ?
C51 H51 0.9400 . ?
C52 C53 1.369(7) . ?
C52 H52 0.9400 . ?
C53 C54 1.387(7) . ?
C53 C56 1.507(6) . ?
C54 C55 1.387(5) . ?
C54 H54 0.9400 . ?
C55 H55 0.9400 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?

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
C1 N1 C15 121.3(3) . . ?
C1 N1 C8 119.5(2) . . ?
C15 N1 C8 118.3(2) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 N1 121.4(3) . . ?
C2 C1 N1 120.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4O 122.9(3) . . ?
C2 C3 H3 118.5 . . ?
C4O C3 H3 118.5 . . ?
C6 C5 C4O 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4O C5 H5 119.4 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C4O C7 H7A 109.5 . . ?
C4O C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4O C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 N1 120.5(3) . . ?
C9 C8 N1 120.2(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 121.8(3) . . ?
C10 C11 C14 120.6(3) . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.2(3) . . ?
C16 C15 N1 121.8(3) . . ?
C20 C15 N1 119.9(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C21 122.4(3) . . ?
C17 C18 C21 120.4(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 C18 120.3(3) . . ?
C26 C21 C18 121.7(3) . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 C36 122.7(3) . . ?
C24 C23 C36 118.4(3) . . ?
C25 C24 C30 120.6(3) . . ?
C25 C24 C23 119.7(3) . . ?
C30 C24 C23 119.7(3) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C27 123.4(3) . . ?
C24 C25 C27 118.0(3) . . ?
C21 C26 C25 122.5(3) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C25 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C25 C27 H27 119.1 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C28 123.2(3) . . ?
C30 C29 C28 118.0(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C24 120.4(3) . . ?
C29 C30 C24 120.0(3) . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 C35 121.9(3) . . ?
C30 C31 C35 118.6(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C37 122.7(3) . . ?
C32 C33 C37 119.1(3) . . ?
C33 C34 C29 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
C36 C35 C31 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C31 C35 H35 119.4 . . ?
C35 C36 C23 121.7(3) . . ?
C35 C36 H36 119.2 . . ?
C23 C36 H36 119.2 . . ?
C42 C37 C38 116.5(3) . . ?
C42 C37 C33 122.7(3) . . ?
C38 C37 C33 120.8(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 N2 121.5(3) . . ?
C39 C40 N2 120.1(3) . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 122.0(3) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
C50 N2 C40 121.0(3) . . ?
C50 N2 C43 118.4(3) . . ?
C40 N2 C43 120.3(3) . . ?
C44 C43 C48 118.3(4) . . ?
C44 C43 N2 121.1(3) . . ?
C48 C43 N2 120.6(3) . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 121.7(4) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 117.0(4) . . ?
C47 C46 C49 121.5(4) . . ?
C45 C46 C49 121.5(4) . . ?
C46 C47 C48 121.9(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 119.2(4) . . ?
C51 C50 N2 119.5(4) . . ?
C55 C50 N2 121.2(3) . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 122.5(5) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C52 C53 C54 117.9(4) . . ?
C52 C53 C56 122.0(6) . . ?
C54 C53 C56 119.9(6) . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C50 120.0(4) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C3 C4O C5 116.8(3) . . ?
C3 C4O C7 121.2(3) . . ?
C5 C4O C7 122.1(3) . . ?

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
C15 N1 C1 C6 -147.2(3) . . . . ?
C8 N1 C1 C6 21.6(4) . . . . ?
C15 N1 C1 C2 33.4(4) . . . . ?
C8 N1 C1 C2 -157.8(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
C1 C2 C3 C4O -1.3(5) . . . . ?
C4O C5 C6 C1 -0.7(5) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
N1 C1 C6 C5 -177.7(3) . . . . ?
C1 N1 C8 C13 -130.5(3) . . . . ?
C15 N1 C8 C13 38.6(4) . . . . ?
C1 N1 C8 C9 47.7(4) . . . . ?
C15 N1 C8 C9 -143.2(3) . . . . ?
C13 C8 C9 C10 1.8(5) . . . . ?
N1 C8 C9 C10 -176.4(3) . . . . ?
C8 C9 C10 C11 -3.1(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C9 C10 C11 C14 -177.9(3) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C14 C11 C12 C13 -179.1(3) . . . . ?
C9 C8 C13 C12 1.1(5) . . . . ?
N1 C8 C13 C12 179.3(3) . . . . ?
C11 C12 C13 C8 -2.9(5) . . . . ?
C1 N1 C15 C16 37.9(5) . . . . ?
C8 N1 C15 C16 -131.1(3) . . . . ?
C1 N1 C15 C20 -144.2(3) . . . . ?
C8 N1 C15 C20 46.9(4) . . . . ?
C20 C15 C16 C17 -1.1(5) . . . . ?
N1 C15 C16 C17 176.8(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C16 C17 C18 C21 -175.7(3) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C21 C18 C19 C20 176.1(3) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
N1 C15 C20 C19 -176.4(3) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C19 C18 C21 C22 143.2(3) . . . . ?
C17 C18 C21 C22 -39.2(5) . . . . ?
C19 C18 C21 C26 -40.5(5) . . . . ?
C17 C18 C21 C26 137.2(3) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
C18 C21 C22 C23 175.7(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C23 C36 179.5(3) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C36 C23 C24 C25 -178.8(3) . . . . ?
C22 C23 C24 C30 -179.8(3) . . . . ?
C36 C23 C24 C30 0.0(4) . . . . ?
C30 C24 C25 C26 -179.4(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C30 C24 C25 C27 1.8(4) . . . . ?
C23 C24 C25 C27 -179.4(3) . . . . ?
C22 C21 C26 C25 1.7(5) . . . . ?
C18 C21 C26 C25 -174.8(3) . . . . ?
C24 C25 C26 C21 -1.0(5) . . . . ?
C27 C25 C26 C21 177.8(3) . . . . ?
C26 C25 C27 C28 180.0(3) . . . . ?
C24 C25 C27 C28 -1.3(5) . . . . ?
C25 C27 C28 C29 -1.1(5) . . . . ?
C27 C28 C29 C34 -174.5(3) . . . . ?
C27 C28 C29 C30 2.9(5) . . . . ?
C34 C29 C30 C31 -1.4(4) . . . . ?
C28 C29 C30 C31 -179.0(3) . . . . ?
C34 C29 C30 C24 175.3(3) . . . . ?
C28 C29 C30 C24 -2.3(4) . . . . ?
C25 C24 C30 C31 176.6(3) . . . . ?
C23 C24 C30 C31 -2.1(4) . . . . ?
C25 C24 C30 C29 0.0(4) . . . . ?
C23 C24 C30 C29 -178.8(3) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C24 C30 C31 C32 -175.1(3) . . . . ?
C29 C30 C31 C35 180.0(3) . . . . ?
C24 C30 C31 C35 3.3(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C35 C31 C32 C33 -178.1(3) . . . . ?
C31 C32 C33 C34 -2.2(5) . . . . ?
C31 C32 C33 C37 177.2(3) . . . . ?
C32 C33 C34 C29 2.4(5) . . . . ?
C37 C33 C34 C29 -177.0(3) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
C28 C29 C34 C33 176.8(3) . . . . ?
C32 C31 C35 C36 176.0(3) . . . . ?
C30 C31 C35 C36 -2.4(5) . . . . ?
C31 C35 C36 C23 0.3(5) . . . . ?
C22 C23 C36 C35 -179.3(3) . . . . ?
C24 C23 C36 C35 1.0(5) . . . . ?
C34 C33 C37 C42 -35.1(5) . . . . ?
C32 C33 C37 C42 145.5(3) . . . . ?
C34 C33 C37 C38 146.6(3) . . . . ?
C32 C33 C37 C38 -32.7(4) . . . . ?
C42 C37 C38 C39 -1.2(5) . . . . ?
C33 C37 C38 C39 177.1(3) . . . . ?
C37 C38 C39 C40 -1.9(5) . . . . ?
C38 C39 C40 C41 3.2(5) . . . . ?
C38 C39 C40 N2 -177.0(3) . . . . ?
C39 C40 C41 C42 -1.4(5) . . . . ?
N2 C40 C41 C42 178.8(3) . . . . ?
C40 C41 C42 C37 -1.8(5) . . . . ?
C38 C37 C42 C41 3.1(5) . . . . ?
C33 C37 C42 C41 -175.2(3) . . . . ?
C41 C40 N2 C50 32.5(5) . . . . ?
C39 C40 N2 C50 -147.4(3) . . . . ?
C41 C40 N2 C43 -153.7(3) . . . . ?
C39 C40 N2 C43 26.5(5) . . . . ?
C50 N2 C43 C44 -142.2(3) . . . . ?
C40 N2 C43 C44 43.7(5) . . . . ?
C50 N2 C43 C48 37.8(5) . . . . ?
C40 N2 C43 C48 -136.2(3) . . . . ?
C48 C43 C44 C45 1.7(5) . . . . ?
N2 C43 C44 C45 -178.2(3) . . . . ?
C43 C44 C45 C46 -1.5(6) . . . . ?
C44 C45 C46 C47 -0.9(5) . . . . ?
C44 C45 C46 C49 -177.4(4) . . . . ?
C45 C46 C47 C48 3.1(6) . . . . ?
C49 C46 C47 C48 179.6(4) . . . . ?
C46 C47 C48 C43 -2.9(6) . . . . ?
C44 C43 C48 C47 0.4(5) . . . . ?
N2 C43 C48 C47 -179.6(3) . . . . ?
C40 N2 C50 C51 -139.8(3) . . . . ?
C43 N2 C50 C51 46.3(5) . . . . ?
C40 N2 C50 C55 42.7(5) . . . . ?
C43 N2 C50 C55 -131.2(4) . . . . ?
C55 C50 C51 C52 3.0(6) . . . . ?
N2 C50 C51 C52 -174.5(4) . . . . ?
C50 C51 C52 C53 -0.8(7) . . . . ?
C51 C52 C53 C54 -2.1(8) . . . . ?
C51 C52 C53 C56 173.9(4) . . . . ?
C52 C53 C54 C55 2.7(7) . . . . ?
C56 C53 C54 C55 -173.4(4) . . . . ?
C53 C54 C55 C50 -0.5(6) . . . . ?
C51 C50 C55 C54 -2.4(5) . . . . ?
N2 C50 C55 C54 175.1(3) . . . . ?
C2 C3 C4O C5 2.3(5) . . . . ?
C2 C3 C4O C7 -177.6(3) . . . . ?
C6 C5 C4O C3 -1.2(5) . . . . ?
C6 C5 C4O C7 178.6(3) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_PyCN_sq
_database_code_depnum_ccdc_archive 'CCDC 2060789'
loop_
_audit_author_name
_audit_author_address
'Kyung-Ryang Wee'
;Daegu University
South Korea
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H32 N6 [+ solvent]'
_chemical_formula_sum            'C56 H32 N6'
_chemical_formula_weight         788.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   9.275(11)
_cell_length_b                   12.946(14)
_cell_length_c                   20.99(3)
_cell_angle_alpha                92.33(4)
_cell_angle_beta                 96.81(5)
_cell_angle_gamma                92.08(5)
_cell_volume                     2499(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5880
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53139
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9813
_reflns_number_gt                4351
_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1336P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9813
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2692
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C56 C 0.8498(5) 1.6135(4) 0.53067(19) 0.0910(14) Uani 1 1 d . . . . .
N1 N 0.0989(3) 0.0628(2) 0.20063(13) 0.0561(8) Uani 1 1 d . . . . .
C1 C -0.0024(4) 0.0351(3) 0.14582(16) 0.0522(9) Uani 1 1 d . . . . .
C2 C 0.0127(4) -0.0546(3) 0.10957(17) 0.0635(10) Uani 1 1 d . . . . .
H2 H 0.0914 -0.0957 0.1203 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0881(4) -0.0835(3) 0.05766(17) 0.0658(10) Uani 1 1 d . . . . .
H3 H -0.0776 -0.1442 0.0337 0.079 Uiso 1 1 calc R U . . .
C4 C -0.2051(4) -0.0222(3) 0.04122(16) 0.0590(9) Uani 1 1 d . . . . .
C5 C -0.2194(4) 0.0694(3) 0.07744(17) 0.0650(10) Uani 1 1 d . . . . .
H5 H -0.2976 0.1110 0.0668 0.078 Uiso 1 1 calc R U . . .
C6 C -0.1172(4) 0.0975(3) 0.12875(17) 0.0614(10) Uani 1 1 d . . . . .
H6 H -0.1254 0.1591 0.1522 0.074 Uiso 1 1 calc R U . . .
C7 C -0.3112(4) -0.0524(3) -0.01172(19) 0.0708(11) Uani 1 1 d . . . . .
N2 N -0.3974(4) -0.0754(3) -0.05432(17) 0.0940(12) Uani 1 1 d . . . . .
C8 C 0.1315(4) -0.0100(3) 0.24765(16) 0.0541(9) Uani 1 1 d . . . . .
C9 C 0.0300(4) -0.0897(3) 0.25605(17) 0.0641(10) Uani 1 1 d . . . . .
H9 H -0.0607 -0.0923 0.2317 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0626(4) -0.1634(3) 0.29964(18) 0.0683(11) Uani 1 1 d . . . . .
H10 H -0.0053 -0.2165 0.3041 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1957(4) -0.1596(3) 0.33706(18) 0.0666(10) Uani 1 1 d . . . . .
C12 C 0.2962(4) -0.0790(3) 0.33053(18) 0.0659(10) Uani 1 1 d . . . . .
H12 H 0.3847 -0.0749 0.3566 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2653(4) -0.0057(3) 0.28577(17) 0.0595(9) Uani 1 1 d . . . . .
H13 H 0.3338 0.0468 0.2810 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2342(5) -0.2369(4) 0.3837(2) 0.0852(13) Uani 1 1 d . . . . .
N3 N 0.2608(4) -0.2965(3) 0.4210(2) 0.1159(15) Uani 1 1 d . . . . .
C15 C 0.1600(4) 0.1666(2) 0.20769(16) 0.0520(9) Uani 1 1 d . . . . .
C16 C 0.1950(4) 0.2166(3) 0.15376(16) 0.0557(9) Uani 1 1 d . . . . .
H16 H 0.1810 0.1821 0.1137 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2507(4) 0.3178(3) 0.15971(16) 0.0579(9) Uani 1 1 d . . . . .
H17 H 0.2735 0.3502 0.1233 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2732(4) 0.3721(2) 0.21879(16) 0.0520(9) Uani 1 1 d . . . . .
C19 C 0.2384(4) 0.3206(3) 0.27119(15) 0.0538(9) Uani 1 1 d . . . . .
H19 H 0.2536 0.3551 0.3113 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1819(4) 0.2204(3) 0.26706(16) 0.0545(9) Uani 1 1 d . . . . .
H20 H 0.1586 0.1888 0.3037 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3335(4) 0.4804(3) 0.22403(16) 0.0536(9) Uani 1 1 d . . . . .
C22 C 0.3086(4) 0.5464(3) 0.17361(16) 0.0606(10) Uani 1 1 d . . . . .
H22 H 0.2510 0.5222 0.1363 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3671(4) 0.6480(3) 0.17706(16) 0.0577(9) Uani 1 1 d . . . . .
C24 C 0.4550(4) 0.6849(2) 0.23375(15) 0.0510(8) Uani 1 1 d . . . . .
C25 C 0.4769(4) 0.6204(2) 0.28645(15) 0.0519(8) Uani 1 1 d . . . . .
C26 C 0.4163(4) 0.5196(3) 0.28005(16) 0.0552(9) Uani 1 1 d . . . . .
H26 H 0.4319 0.4770 0.3146 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3414(5) 0.7164(3) 0.12511(17) 0.0731(11) Uani 1 1 d . . . . .
H27 H 0.2818 0.6939 0.0880 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4031(4) 0.8135(3) 0.12960(17) 0.0715(11) Uani 1 1 d . . . . .
H28 H 0.3874 0.8554 0.0947 0.086 Uiso 1 1 calc R U . . .
C29 C 0.4919(4) 0.8534(2) 0.18643(15) 0.0545(9) Uani 1 1 d . . . . .
C30 C 0.5176(3) 0.7875(2) 0.23803(15) 0.0494(8) Uani 1 1 d . . . . .
C31 C 0.6053(4) 0.8245(2) 0.29520(16) 0.0515(8) Uani 1 1 d . . . . .
C32 C 0.6589(3) 0.9262(2) 0.29947(15) 0.0516(8) Uani 1 1 d . . . . .
H32 H 0.7156 0.9508 0.3369 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6302(3) 0.9931(2) 0.24922(16) 0.0505(8) Uani 1 1 d . . . . .
C34 C 0.5495(4) 0.9537(3) 0.19261(16) 0.0577(9) Uani 1 1 d . . . . .
H34 H 0.5339 0.9963 0.1580 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5643(4) 0.6607(3) 0.34333(16) 0.0589(9) Uani 1 1 d . . . . .
H35 H 0.5788 0.6193 0.3785 0.071 Uiso 1 1 calc R U . . .
C36 C 0.6261(4) 0.7568(3) 0.34746(16) 0.0582(9) Uani 1 1 d . . . . .
H36 H 0.6834 0.7798 0.3851 0.070 Uiso 1 1 calc R U . . .
C37 C 0.6801(4) 1.1035(2) 0.25779(15) 0.0496(8) Uani 1 1 d . . . . .
C38 C 0.6024(4) 1.1797(3) 0.22483(16) 0.0583(9) Uani 1 1 d . . . . .
H38 H 0.5197 1.1605 0.1968 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6462(4) 1.2827(3) 0.23325(16) 0.0546(9) Uani 1 1 d . . . . .
H39 H 0.5936 1.3320 0.2106 0.066 Uiso 1 1 calc R U . . .
C40 C 0.7683(4) 1.3133(3) 0.27533(15) 0.0513(8) Uani 1 1 d . . . . .
C41 C 0.8451(4) 1.2389(3) 0.30865(16) 0.0544(9) Uani 1 1 d . . . . .
H41 H 0.9268 1.2586 0.3373 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8020(4) 1.1364(2) 0.29987(15) 0.0548(9) Uani 1 1 d . . . . .
H42 H 0.8555 1.0876 0.3226 0.066 Uiso 1 1 calc R U . . .
N4 N 0.8143(3) 1.4208(2) 0.28412(12) 0.0542(7) Uani 1 1 d . . . . .
C43 C 0.8460(4) 1.4735(2) 0.22959(14) 0.0491(8) Uani 1 1 d . . . . .
C44 C 0.9085(4) 1.4204(3) 0.18174(16) 0.0565(9) Uani 1 1 d . . . . .
H44 H 0.9328 1.3520 0.1872 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9351(4) 1.4673(3) 0.12658(16) 0.0602(10) Uani 1 1 d . . . . .
H45 H 0.9746 1.4302 0.0944 0.072 Uiso 1 1 calc R U . . .
C46 C 0.9026(4) 1.5704(3) 0.11904(16) 0.0640(10) Uani 1 1 d . . . . .
C47 C 0.8401(4) 1.6243(3) 0.16685(17) 0.0669(11) Uani 1 1 d . . . . .
H47 H 0.8173 1.6931 0.1618 0.080 Uiso 1 1 calc R U . . .
C48 C 0.8119(4) 1.5762(3) 0.22138(15) 0.0583(9) Uani 1 1 d . . . . .
H48 H 0.7698 1.6126 0.2530 0.070 Uiso 1 1 calc R U . . .
C49 C 0.9322(5) 1.6194(3) 0.06197(19) 0.0846(14) Uani 1 1 d . . . . .
N5 N 0.9559(6) 1.6571(3) 0.01595(18) 0.1203(16) Uani 1 1 d . . . . .
C50 C 0.8253(4) 1.4686(3) 0.34612(15) 0.0534(9) Uani 1 1 d . . . . .
C51 C 0.7417(4) 1.4297(3) 0.39135(16) 0.0635(10) Uani 1 1 d . . . . .
H51 H 0.6792 1.3722 0.3805 0.076 Uiso 1 1 calc R U . . .
C52 C 0.7516(5) 1.4765(3) 0.45256(17) 0.0708(11) Uani 1 1 d . . . . .
H52 H 0.6964 1.4496 0.4827 0.085 Uiso 1 1 calc R U . . .
C53 C 0.8419(5) 1.5618(3) 0.46881(17) 0.0690(11) Uani 1 1 d . . . . .
C54 C 0.9277(4) 1.5980(3) 0.42529(17) 0.0710(11) Uani 1 1 d . . . . .
H54 H 0.9910 1.6548 0.4368 0.085 Uiso 1 1 calc R U . . .
C55 C 0.9220(4) 1.5513(3) 0.36409(16) 0.0598(9) Uani 1 1 d . . . . .
H55 H 0.9830 1.5756 0.3354 0.072 Uiso 1 1 calc R U . . .
N6 N 0.8558(5) 1.6580(4) 0.57950(18) 0.1246(16) Uani 1 1 d . . . . .


_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
C56 N6 1.149(5) . ?
C56 C53 1.430(6) . ?
N1 C8 1.407(4) . ?
N1 C1 1.422(4) . ?
N1 C15 1.434(4) . ?
C1 C6 1.382(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(5) . ?
C4 C7 1.427(5) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.148(4) . ?
C8 C13 1.392(5) . ?
C8 C9 1.402(5) . ?
C9 C10 1.366(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(5) . ?
C11 C14 1.453(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N3 1.134(5) . ?
C15 C20 1.392(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 C21 1.485(5) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.391(5) . ?
C21 C26 1.393(5) . ?
C22 C23 1.401(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(5) . ?
C23 C27 1.436(5) . ?
C24 C25 1.414(4) . ?
C24 C30 1.425(4) . ?
C25 C26 1.396(4) . ?
C25 C35 1.430(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.357(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.433(5) . ?
C28 H28 0.9300 . ?
C29 C34 1.381(4) . ?
C29 C30 1.409(4) . ?
C30 C31 1.423(5) . ?
C31 C32 1.387(4) . ?
C31 C36 1.431(4) . ?
C32 C33 1.399(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.395(5) . ?
C33 C37 1.483(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.346(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.392(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.378(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(5) . ?
C40 N4 1.440(4) . ?
C41 C42 1.371(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N4 C50 1.409(4) . ?
N4 C43 1.411(4) . ?
C43 C44 1.388(5) . ?
C43 C48 1.391(4) . ?
C44 C45 1.372(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(5) . ?
C46 C49 1.429(5) . ?
C47 C48 1.372(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 N5 1.140(5) . ?
C50 C55 1.381(5) . ?
C50 C51 1.394(5) . ?
C51 C52 1.390(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.368(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.367(5) . ?
C54 C55 1.392(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?

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
N6 C56 C53 177.9(5) . . ?
C8 N1 C1 119.6(3) . . ?
C8 N1 C15 121.8(3) . . ?
C1 N1 C15 118.5(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 N1 120.0(3) . . ?
C2 C1 N1 120.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C7 120.4(3) . . ?
C5 C4 C7 120.1(4) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
N2 C7 C4 179.0(4) . . ?
C13 C8 C9 118.8(3) . . ?
C13 C8 N1 121.0(3) . . ?
C9 C8 N1 120.2(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C14 121.9(4) . . ?
C12 C11 C14 118.7(4) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N3 C14 C11 178.0(5) . . ?
C20 C15 C16 118.6(3) . . ?
C20 C15 N1 121.8(3) . . ?
C16 C15 N1 119.6(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C21 122.4(3) . . ?
C17 C18 C21 120.7(3) . . ?
C18 C19 C20 123.0(3) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 C18 121.4(3) . . ?
C26 C21 C18 121.0(3) . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 C27 122.4(3) . . ?
C24 C23 C27 118.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 C30 120.4(3) . . ?
C23 C24 C30 120.0(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C35 123.1(3) . . ?
C24 C25 C35 118.1(3) . . ?
C21 C26 C25 122.7(3) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C23 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C27 H27 119.7 . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C34 C29 C30 119.5(3) . . ?
C34 C29 C28 122.5(3) . . ?
C30 C29 C28 118.0(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 C24 120.6(3) . . ?
C31 C30 C24 119.8(3) . . ?
C32 C31 C30 118.7(3) . . ?
C32 C31 C36 122.8(3) . . ?
C30 C31 C36 118.3(3) . . ?
C31 C32 C33 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C37 121.7(3) . . ?
C32 C33 C37 120.1(3) . . ?
C29 C34 C33 121.9(3) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C25 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C25 C35 H35 119.0 . . ?
C35 C36 C31 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C37 C38 117.2(3) . . ?
C42 C37 C33 122.1(3) . . ?
C38 C37 C33 120.7(3) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 N4 120.6(3) . . ?
C39 C40 N4 120.5(3) . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C50 N4 C43 123.1(3) . . ?
C50 N4 C40 119.0(3) . . ?
C43 N4 C40 117.9(3) . . ?
C44 C43 C48 119.0(3) . . ?
C44 C43 N4 119.1(3) . . ?
C48 C43 N4 121.8(3) . . ?
C45 C44 C43 121.1(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 119.6(3) . . ?
C45 C46 C49 119.6(3) . . ?
C47 C46 C49 120.8(3) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
N5 C49 C46 178.9(4) . . ?
C55 C50 C51 118.9(3) . . ?
C55 C50 N4 121.3(3) . . ?
C51 C50 N4 119.8(3) . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 120.5(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 C56 119.0(4) . . ?
C52 C53 C56 121.5(4) . . ?
C53 C54 C55 121.1(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 119.7(3) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?

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
C8 N1 C1 C6 128.5(4) . . . . ?
C15 N1 C1 C6 -48.7(5) . . . . ?
C8 N1 C1 C2 -51.1(5) . . . . ?
C15 N1 C1 C2 131.7(4) . . . . ?
C6 C1 C2 C3 -1.8(6) . . . . ?
N1 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C7 -178.9(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C7 C4 C5 C6 179.4(3) . . . . ?
C4 C5 C6 C1 -1.5(6) . . . . ?
C2 C1 C6 C5 2.4(6) . . . . ?
N1 C1 C6 C5 -177.3(3) . . . . ?
C1 N1 C8 C13 152.8(3) . . . . ?
C15 N1 C8 C13 -30.1(5) . . . . ?
C1 N1 C8 C9 -26.1(5) . . . . ?
C15 N1 C8 C9 151.0(3) . . . . ?
C13 C8 C9 C10 -1.7(5) . . . . ?
N1 C8 C9 C10 177.2(3) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C9 C10 C11 C14 -179.8(4) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C14 C11 C12 C13 178.4(4) . . . . ?
C11 C12 C13 C8 1.6(6) . . . . ?
C9 C8 C13 C12 0.3(5) . . . . ?
N1 C8 C13 C12 -178.6(3) . . . . ?
C8 N1 C15 C20 -37.0(5) . . . . ?
C1 N1 C15 C20 140.1(3) . . . . ?
C8 N1 C15 C16 144.8(3) . . . . ?
C1 N1 C15 C16 -38.1(5) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
N1 C15 C16 C17 178.4(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C21 179.8(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C21 C18 C19 C20 179.8(3) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
N1 C15 C20 C19 -178.8(3) . . . . ?
C19 C18 C21 C22 -150.5(4) . . . . ?
C17 C18 C21 C22 30.0(5) . . . . ?
C19 C18 C21 C26 28.9(5) . . . . ?
C17 C18 C21 C26 -150.5(3) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
C18 C21 C22 C23 -178.6(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C21 C22 C23 C27 -179.9(3) . . . . ?
C22 C23 C24 C25 -2.6(5) . . . . ?
C27 C23 C24 C25 177.4(3) . . . . ?
C22 C23 C24 C30 179.1(3) . . . . ?
C27 C23 C24 C30 -0.9(5) . . . . ?
C23 C24 C25 C26 2.9(5) . . . . ?
C30 C24 C25 C26 -178.8(3) . . . . ?
C23 C24 C25 C35 -179.0(3) . . . . ?
C30 C24 C25 C35 -0.6(5) . . . . ?
C22 C21 C26 C25 -1.6(5) . . . . ?
C18 C21 C26 C25 178.9(3) . . . . ?
C24 C25 C26 C21 -0.8(5) . . . . ?
C35 C25 C26 C21 -178.8(3) . . . . ?
C22 C23 C27 C28 -178.3(4) . . . . ?
C24 C23 C27 C28 1.7(6) . . . . ?
C23 C27 C28 C29 -2.2(6) . . . . ?
C27 C28 C29 C34 -176.8(4) . . . . ?
C27 C28 C29 C30 1.7(6) . . . . ?
C34 C29 C30 C31 -1.5(5) . . . . ?
C28 C29 C30 C31 179.9(3) . . . . ?
C34 C29 C30 C24 177.7(3) . . . . ?
C28 C29 C30 C24 -0.9(5) . . . . ?
C25 C24 C30 C29 -177.8(3) . . . . ?
C23 C24 C30 C29 0.6(5) . . . . ?
C25 C24 C30 C31 1.4(5) . . . . ?
C23 C24 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C32 2.4(5) . . . . ?
C24 C30 C31 C32 -176.7(3) . . . . ?
C29 C30 C31 C36 178.2(3) . . . . ?
C24 C30 C31 C36 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C36 C31 C32 C33 -176.1(3) . . . . ?
C31 C32 C33 C34 -2.3(5) . . . . ?
C31 C32 C33 C37 175.3(3) . . . . ?
C30 C29 C34 C33 -1.5(5) . . . . ?
C28 C29 C34 C33 177.1(3) . . . . ?
C32 C33 C34 C29 3.4(5) . . . . ?
C37 C33 C34 C29 -174.2(3) . . . . ?
C26 C25 C35 C36 177.4(3) . . . . ?
C24 C25 C35 C36 -0.6(5) . . . . ?
C25 C35 C36 C31 1.1(6) . . . . ?
C32 C31 C36 C35 175.3(3) . . . . ?
C30 C31 C36 C35 -0.2(5) . . . . ?
C34 C33 C37 C42 -154.5(3) . . . . ?
C32 C33 C37 C42 28.0(5) . . . . ?
C34 C33 C37 C38 27.6(5) . . . . ?
C32 C33 C37 C38 -149.9(3) . . . . ?
C42 C37 C38 C39 0.8(5) . . . . ?
C33 C37 C38 C39 178.8(3) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C38 C39 C40 N4 179.9(3) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
N4 C40 C41 C42 -179.4(3) . . . . ?
C40 C41 C42 C37 -0.3(5) . . . . ?
C38 C37 C42 C41 -0.4(5) . . . . ?
C33 C37 C42 C41 -178.3(3) . . . . ?
C41 C40 N4 C50 -58.3(4) . . . . ?
C39 C40 N4 C50 121.7(4) . . . . ?
C41 C40 N4 C43 121.9(4) . . . . ?
C39 C40 N4 C43 -58.1(4) . . . . ?
C50 N4 C43 C44 145.5(3) . . . . ?
C40 N4 C43 C44 -34.7(4) . . . . ?
C50 N4 C43 C48 -36.8(5) . . . . ?
C40 N4 C43 C48 143.0(3) . . . . ?
C48 C43 C44 C45 -0.8(5) . . . . ?
N4 C43 C44 C45 177.0(3) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
C44 C45 C46 C47 -1.6(6) . . . . ?
C44 C45 C46 C49 179.2(4) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C49 C46 C47 C48 179.9(4) . . . . ?
C46 C47 C48 C43 0.3(6) . . . . ?
C44 C43 C48 C47 -0.2(5) . . . . ?
N4 C43 C48 C47 -177.9(3) . . . . ?
C43 N4 C50 C55 -28.3(5) . . . . ?
C40 N4 C50 C55 151.9(3) . . . . ?
C43 N4 C50 C51 154.4(3) . . . . ?
C40 N4 C50 C51 -25.4(5) . . . . ?
C55 C50 C51 C52 2.8(5) . . . . ?
N4 C50 C51 C52 -179.8(3) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C51 C52 C53 C54 -3.1(6) . . . . ?
C51 C52 C53 C56 177.6(3) . . . . ?
C52 C53 C54 C55 1.8(6) . . . . ?
C56 C53 C54 C55 -178.9(3) . . . . ?
C51 C50 C55 C54 -4.0(5) . . . . ?
N4 C50 C55 C54 178.6(3) . . . . ?
C53 C54 C55 C50 1.8(6) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.052



