# Electronic Supplementary Material (ESI) for ChemComm.
# 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_s19sel5
_database_code_depnum_ccdc_archive 'CCDC 2095982'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 N6'
_chemical_formula_sum            'C46 H38 N6'
_chemical_formula_weight         674.82

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/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                   13.4530(2)
_cell_length_b                   8.67130(10)
_cell_length_c                   30.2422(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0660(9)
_cell_angle_gamma                90
_cell_volume                     3527.90(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12082
_cell_measurement_theta_min      5.4630
_cell_measurement_theta_max      72.9210

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.589
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.981
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 0 0.1768
0 6 2 0.1980
4 0 -18 0.0662
-4 0 18 0.0662
9 0 4 0.0053
-9 0 -4 0.0265
-8 0 10 0.0531
0 0 -20 0.0679
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9977 -5.9987 0.0125 0.1539 0.1020 1.0558
-0.0013 5.9986 1.9886 -0.0496 0.0094 -1.0692
3.9942 0.0008 -18.0013 -0.9211 -0.4301 0.1257
-3.9942 -0.0008 18.0013 0.9211 0.4301 -0.1257
8.9944 0.0006 3.9840 0.1702 -1.0355 -0.0385
-8.9944 -0.0006 -3.9840 -0.1702 1.0355 0.0385
-7.9928 -0.0009 10.0102 0.5319 0.8998 -0.0637
-0.0034 0.0005 -19.9941 -1.0080 0.0305 0.1445
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.679
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            32405
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         72.940
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7022
_reflns_number_gt                5736
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
; 
 SHELXS
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 disorder in one of the pyridyl rings in the ratio 62:38
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.8689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7022
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.21646(9) 1.15101(16) 0.37397(4) 0.0381(3) Uani 1 1 d . . . . .
N2 N -0.02512(10) 1.15940(18) 0.43071(5) 0.0459(3) Uani 1 1 d . . . . .
N3 N 0.37146(12) 1.3302(2) 0.29005(5) 0.0575(4) Uani 1 1 d . . . . .
N4 N 0.80343(10) 0.00283(15) 0.31780(5) 0.0403(3) Uani 1 1 d . . . . .
N5 N 0.95509(11) -0.28474(18) 0.37711(5) 0.0489(4) Uani 1 1 d . . . . .
C1 C 0.48283(10) 0.51276(17) 0.38879(5) 0.0325(3) Uani 1 1 d . . . . .
H1 H 0.508513 0.555787 0.362273 0.039 Uiso 1 1 calc R U . . .
C2 C 0.41228(10) 0.58500(17) 0.41577(5) 0.0319(3) Uani 1 1 d . . . . .
C3 C 0.39628(10) 0.48719(16) 0.45269(5) 0.0308(3) Uani 1 1 d . . . . .
C4 C 0.34236(11) 0.52519(18) 0.49008(5) 0.0360(3) Uani 1 1 d . . . . .
H4 H 0.312997 0.624829 0.489888 0.043 Uiso 1 1 calc R U . . .
C5 C 0.32508(12) 0.4377(2) 0.52799(5) 0.0410(4) Uani 1 1 d . . . . .
H5 H 0.291134 0.489096 0.551245 0.049 Uiso 1 1 calc R U . . .
C6 C 0.35079(12) 0.2864(2) 0.53617(5) 0.0438(4) Uani 1 1 d . . . . .
H6 H 0.329608 0.246962 0.563907 0.053 Uiso 1 1 calc R U . . .
C7 C 0.40306(12) 0.1832(2) 0.50987(5) 0.0426(4) Uani 1 1 d . . . . .
H7 H 0.405914 0.080204 0.520481 0.051 Uiso 1 1 calc R U . . .
C8 C 0.45196(11) 0.21053(18) 0.46995(5) 0.0350(3) Uani 1 1 d . . . . .
H8 H 0.486780 0.124912 0.457960 0.042 Uiso 1 1 calc R U . . .
C9 C 0.45676(10) 0.34521(17) 0.44537(5) 0.0310(3) Uani 1 1 d . . . . .
C10 C 0.51076(10) 0.36872(17) 0.40592(5) 0.0309(3) Uani 1 1 d . . . . .
C11 C 0.36269(10) 0.73273(16) 0.40673(5) 0.0312(3) Uani 1 1 d . . . . .
C12 C 0.25955(11) 0.74999(18) 0.41089(5) 0.0350(3) Uani 1 1 d . . . . .
H12 H 0.221380 0.665192 0.421228 0.042 Uiso 1 1 calc R U . . .
C13 C 0.21136(10) 0.88622(18) 0.40047(5) 0.0357(3) Uani 1 1 d . . . . .
H13 H 0.141424 0.893343 0.404290 0.043 Uiso 1 1 calc R U . . .
C14 C 0.26407(10) 1.01405(17) 0.38435(4) 0.0315(3) Uani 1 1 d . . . . .
C15 C 0.36757(10) 0.99726(17) 0.37966(5) 0.0321(3) Uani 1 1 d . . . . .
H15 H 0.405702 1.080577 0.368352 0.039 Uiso 1 1 calc R U . . .
C16 C 0.41462(10) 0.86129(17) 0.39126(5) 0.0319(3) Uani 1 1 d . . . . .
H16 H 0.484860 0.855131 0.388599 0.038 Uiso 1 1 calc R U . . .
C17 C 0.10945(11) 1.1631(2) 0.37853(5) 0.0411(4) Uani 1 1 d . . . . .
H17A H 0.078765 1.069149 0.365900 0.049 Uiso 1 1 calc R U . . .
H17B H 0.086252 1.252056 0.360769 0.049 Uiso 1 1 calc R U . . .
C18 C 0.07236(11) 1.18286(18) 0.42558(5) 0.0367(3) Uani 1 1 d . . . . .
C19 C -0.06305(13) 1.1789(3) 0.47113(7) 0.0546(5) Uani 1 1 d . . . . .
H19 H -0.132418 1.163216 0.474887 0.066 Uiso 1 1 calc R U . . .
C20 C -0.00836(14) 1.2200(3) 0.50752(6) 0.0560(5) Uani 1 1 d . . . . .
H20 H -0.038717 1.232097 0.535656 0.067 Uiso 1 1 calc R U . . .
C21 C 0.09209(14) 1.2432(3) 0.50193(6) 0.0600(5) Uani 1 1 d . . . . .
H21 H 0.132554 1.271855 0.526342 0.072 Uiso 1 1 calc R U . . .
C22 C 0.13359(12) 1.2243(2) 0.46042(6) 0.0501(4) Uani 1 1 d . . . . .
H22 H 0.202782 1.239486 0.455931 0.060 Uiso 1 1 calc R U . . .
C23 C 0.26981(12) 1.27669(18) 0.35309(5) 0.0377(3) Uani 1 1 d . . . . .
H23A H 0.333383 1.292058 0.369011 0.045 Uiso 1 1 calc R U . . .
H23B H 0.230257 1.372222 0.356506 0.045 Uiso 1 1 calc R U . . .
C24 C 0.29226(11) 1.25407(18) 0.30434(5) 0.0385(3) Uani 1 1 d . . . . .
C25 C 0.23334(18) 1.1677(3) 0.27659(7) 0.0645(6) Uani 1 1 d . . . . .
H25 H 0.177253 1.113662 0.287709 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2577(2) 1.1610(3) 0.23173(8) 0.0785(7) Uani 1 1 d . . . . .
H26 H 0.217462 1.104401 0.211626 0.094 Uiso 1 1 calc R U . . .
C27 C 0.34086(19) 1.2380(3) 0.21723(7) 0.0660(6) Uani 1 1 d . . . . .
H27 H 0.360351 1.234138 0.187063 0.079 Uiso 1 1 calc R U . . .
C28 C 0.39441(17) 1.3197(3) 0.24735(7) 0.0707(6) Uani 1 1 d . . . . .
H28 H 0.451894 1.372697 0.237272 0.085 Uiso 1 1 calc R U . . .
C29 C 0.58283(10) 0.26478(16) 0.38447(5) 0.0312(3) Uani 1 1 d . . . . .
C30 C 0.58943(11) 0.26267(17) 0.33823(5) 0.0346(3) Uani 1 1 d . . . . .
H30 H 0.543624 0.322000 0.321408 0.042 Uiso 1 1 calc R U . . .
C31 C 0.66061(12) 0.17686(17) 0.31639(5) 0.0375(3) Uani 1 1 d . . . . .
H31 H 0.662771 0.179048 0.285004 0.045 Uiso 1 1 calc R U . . .
C32 C 0.72961(11) 0.08674(16) 0.33950(5) 0.0351(3) Uani 1 1 d . . . . .
C33 C 0.72152(11) 0.08396(17) 0.38595(5) 0.0352(3) Uani 1 1 d . . . . .
H33 H 0.765118 0.020716 0.402764 0.042 Uiso 1 1 calc R U . . .
C34 C 0.65042(10) 0.17282(17) 0.40741(5) 0.0338(3) Uani 1 1 d . . . . .
H34 H 0.647788 0.170810 0.438794 0.041 Uiso 1 1 calc R U . . .
C35 C 0.88703(11) -0.05909(18) 0.34244(5) 0.0390(3) Uani 1 1 d . . . . .
H35A H 0.897094 0.004717 0.369222 0.047 Uiso 1 1 calc R U . . .
H35B H 0.947563 -0.049643 0.324055 0.047 Uiso 1 1 calc R U . . .
C36 C 0.87590(11) -0.22479(18) 0.35636(5) 0.0351(3) Uani 1 1 d . . . . .
C37 C 0.94845(18) -0.4308(2) 0.39062(7) 0.0600(5) Uani 1 1 d . . . . .
H37 H 1.004099 -0.474168 0.405463 0.072 Uiso 1 1 calc R U . . .
C38 C 0.86647(18) -0.5225(2) 0.38447(6) 0.0594(5) Uani 1 1 d . . . . .
H38 H 0.865380 -0.625840 0.394864 0.071 Uiso 1 1 calc R U . . .
C39 C 0.78595(15) -0.4604(2) 0.36283(6) 0.0529(5) Uani 1 1 d . . . . .
H39 H 0.728065 -0.520744 0.357861 0.064 Uiso 1 1 calc R U . . .
C40 C 0.79003(12) -0.30913(19) 0.34835(5) 0.0409(4) Uani 1 1 d . . . . .
H40 H 0.735292 -0.264016 0.333271 0.049 Uiso 1 1 calc R U . . .
C41 C 0.82096(13) 0.02246(19) 0.27080(5) 0.0439(4) Uani 1 1 d . . . . .
H41A H 0.756204 0.036181 0.255719 0.053 Uiso 1 1 calc R U . . .
H41B H 0.851703 -0.072845 0.259071 0.053 Uiso 1 1 calc R U . . .
C42 C 0.88730(11) 0.15817(18) 0.25954(5) 0.0367(3) Uani 1 1 d . . . . .
C43 C 1.0088(6) 0.2477(9) 0.21263(15) 0.0644(19) Uani 0.629(17) 1 d . . P A 1
H43 H 1.054873 0.231984 0.189257 0.077 Uiso 0.629(17) 1 calc R U P A 1
N6 N 0.9446(5) 0.1352(7) 0.22259(15) 0.0485(11) Uani 0.629(17) 1 d . . P A 1
C43A C 0.9579(14) 0.3042(14) 0.2082(2) 0.074(3) Uani 0.371(17) 1 d . . P A 2
H43A H 0.957418 0.333134 0.177874 0.088 Uiso 0.371(17) 1 calc R U P A 2
N6A N 0.9062(11) 0.1786(14) 0.2198(2) 0.060(2) Uani 0.371(17) 1 d . . P A 2
C44 C 1.01035(19) 0.3919(3) 0.23628(7) 0.0687(6) Uani 1 1 d . . . . .
H44 H 1.042227 0.480025 0.224166 0.082 Uiso 0.629(17) 1 calc R U P A 1
H44A H 1.070910 0.442409 0.229159 0.082 Uiso 0.371(17) 1 calc R U P A 2
C45 C 0.96572(16) 0.3986(2) 0.27573(8) 0.0600(5) Uani 1 1 d . . . . .
H45 H 0.976296 0.483614 0.294972 0.072 Uiso 1 1 calc R U . . .
C46 C 0.90392(19) 0.2788(2) 0.28775(8) 0.0753(8) Uani 1 1 d . . . . .
H46 H 0.872601 0.280048 0.315886 0.090 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 C14 1.385(2) . ?
N1 C23 1.450(2) . ?
N1 C17 1.4503(19) . ?
N2 C19 1.336(2) . ?
N2 C18 1.336(2) . ?
N3 C24 1.326(2) . ?
N3 C28 1.331(3) . ?
N4 C32 1.3957(19) . ?
N4 C41 1.451(2) . ?
N4 C35 1.451(2) . ?
N5 C37 1.334(3) . ?
N5 C36 1.341(2) . ?
C1 C2 1.400(2) . ?
C1 C10 1.403(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(2) . ?
C2 C11 1.470(2) . ?
C3 C4 1.384(2) . ?
C3 C9 1.492(2) . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.4123(19) . ?
C10 C29 1.4747(19) . ?
C11 C16 1.397(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.4073(19) . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.518(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C22 1.384(2) . ?
C19 C20 1.370(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.375(3) . ?
C25 C26 1.397(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.360(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(2) . ?
C29 C30 1.401(2) . ?
C30 C31 1.381(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(2) . ?
C33 C34 1.390(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.505(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C40 1.388(2) . ?
C37 C38 1.372(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.516(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N6A 1.243(7) . ?
C42 C46 1.368(3) . ?
C42 N6 1.373(5) . ?
C43 N6 1.338(6) . ?
C43 C44 1.441(7) . ?
C43 H43 0.9500 . ?
C43A N6A 1.339(12) . ?
C43A C44 1.341(10) . ?
C43A H43A 0.9500 . ?
C44 C45 1.337(3) . ?
C44 H44 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C23 120.94(12) . . ?
C14 N1 C17 119.96(13) . . ?
C23 N1 C17 118.61(13) . . ?
C19 N2 C18 117.57(15) . . ?
C24 N3 C28 117.98(19) . . ?
C32 N4 C41 121.06(14) . . ?
C32 N4 C35 120.19(13) . . ?
C41 N4 C35 114.81(13) . . ?
C37 N5 C36 117.27(17) . . ?
C2 C1 C10 111.38(13) . . ?
C2 C1 H1 124.3 . . ?
C10 C1 H1 124.3 . . ?
C1 C2 C3 107.14(13) . . ?
C1 C2 C11 126.12(13) . . ?
C3 C2 C11 126.73(13) . . ?
C4 C3 C2 125.51(14) . . ?
C4 C3 C9 127.16(14) . . ?
C2 C3 C9 107.05(12) . . ?
C3 C4 C5 129.07(15) . . ?
C3 C4 H4 115.5 . . ?
C5 C4 H4 115.5 . . ?
C6 C5 C4 128.54(15) . . ?
C6 C5 H5 115.7 . . ?
C4 C5 H5 115.7 . . ?
C5 C6 C7 129.59(15) . . ?
C5 C6 H6 115.2 . . ?
C7 C6 H6 115.2 . . ?
C6 C7 C8 128.71(16) . . ?
C6 C7 H7 115.6 . . ?
C8 C7 H7 115.6 . . ?
C9 C8 C7 128.99(15) . . ?
C9 C8 H8 115.5 . . ?
C7 C8 H8 115.5 . . ?
C8 C9 C10 126.80(14) . . ?
C8 C9 C3 126.15(13) . . ?
C10 C9 C3 106.70(13) . . ?
C1 C10 C9 107.61(13) . . ?
C1 C10 C29 123.88(13) . . ?
C9 C10 C29 128.50(14) . . ?
C16 C11 C12 116.14(14) . . ?
C16 C11 C2 122.07(13) . . ?
C12 C11 C2 121.71(13) . . ?
C13 C12 C11 122.31(13) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 121.10(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
N1 C14 C13 121.48(13) . . ?
N1 C14 C15 121.54(13) . . ?
C13 C14 C15 116.98(14) . . ?
C16 C15 C14 121.01(13) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 122.44(13) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
N1 C17 C18 115.13(13) . . ?
N1 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N2 C18 C22 122.31(15) . . ?
N2 C18 C17 114.53(14) . . ?
C22 C18 C17 123.14(14) . . ?
N2 C19 C20 124.23(16) . . ?
N2 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C19 C20 C21 117.74(17) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C20 C21 C22 119.42(17) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C18 C22 C21 118.73(16) . . ?
C18 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N1 C23 C24 115.15(13) . . ?
N1 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N3 C24 C25 122.34(17) . . ?
N3 C24 C23 114.39(15) . . ?
C25 C24 C23 123.22(15) . . ?
C24 C25 C26 118.7(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 118.0(2) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N3 C28 C27 124.2(2) . . ?
N3 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C34 C29 C30 116.56(13) . . ?
C34 C29 C10 124.02(13) . . ?
C30 C29 C10 119.31(13) . . ?
C31 C30 C29 121.93(15) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 121.45(14) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
N4 C32 C31 121.88(14) . . ?
N4 C32 C33 121.03(15) . . ?
C31 C32 C33 117.08(13) . . ?
C34 C33 C32 120.66(14) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 122.26(14) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
N4 C35 C36 114.80(13) . . ?
N4 C35 H35A 108.6 . . ?
C36 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
N5 C36 C40 122.55(16) . . ?
N5 C36 C35 114.95(14) . . ?
C40 C36 C35 122.50(15) . . ?
N5 C37 C38 124.2(2) . . ?
N5 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C37 C38 C39 118.07(18) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C40 119.35(18) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C36 118.52(18) . . ?
C39 C40 H40 120.7 . . ?
C36 C40 H40 120.7 . . ?
N4 C41 C42 114.04(13) . . ?
N4 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N4 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N6A C42 C46 117.5(5) . . ?
C46 C42 N6 121.8(2) . . ?
N6A C42 C41 116.7(4) . . ?
C46 C42 C41 123.32(15) . . ?
N6 C42 C41 113.7(2) . . ?
N6 C43 C44 122.0(4) . . ?
N6 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 N6 C42 116.2(4) . . ?
N6A C43A C44 124.6(6) . . ?
N6A C43A H43A 117.7 . . ?
C44 C43A H43A 117.7 . . ?
C42 N6A C43A 118.5(7) . . ?
C45 C44 C43A 110.7(5) . . ?
C45 C44 C43 118.3(2) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44A 124.6 . . ?
C43A C44 H44A 124.6 . . ?
C44 C45 C46 118.3(2) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C42 C46 C45 120.63(18) . . ?
C42 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 2.19(16) . . . . ?
C10 C1 C2 C11 -176.48(13) . . . . ?
C1 C2 C3 C4 170.73(14) . . . . ?
C11 C2 C3 C4 -10.6(2) . . . . ?
C1 C2 C3 C9 -3.48(15) . . . . ?
C11 C2 C3 C9 175.17(13) . . . . ?
C2 C3 C4 C5 -178.39(15) . . . . ?
C9 C3 C4 C5 -5.3(3) . . . . ?
C3 C4 C5 C6 -5.8(3) . . . . ?
C4 C5 C6 C7 2.4(3) . . . . ?
C5 C6 C7 C8 7.1(3) . . . . ?
C6 C7 C8 C9 -3.5(3) . . . . ?
C7 C8 C9 C10 177.24(15) . . . . ?
C7 C8 C9 C3 -10.5(3) . . . . ?
C4 C3 C9 C8 16.0(2) . . . . ?
C2 C3 C9 C8 -169.92(14) . . . . ?
C4 C3 C9 C10 -170.51(14) . . . . ?
C2 C3 C9 C10 3.58(15) . . . . ?
C2 C1 C10 C9 0.12(16) . . . . ?
C2 C1 C10 C29 179.15(13) . . . . ?
C8 C9 C10 C1 171.19(14) . . . . ?
C3 C9 C10 C1 -2.25(15) . . . . ?
C8 C9 C10 C29 -7.8(2) . . . . ?
C3 C9 C10 C29 178.77(13) . . . . ?
C1 C2 C11 C16 -44.2(2) . . . . ?
C3 C2 C11 C16 137.37(15) . . . . ?
C1 C2 C11 C12 132.26(16) . . . . ?
C3 C2 C11 C12 -46.1(2) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
C2 C11 C12 C13 -176.85(13) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C23 N1 C14 C13 -173.56(14) . . . . ?
C17 N1 C14 C13 -1.7(2) . . . . ?
C23 N1 C14 C15 7.1(2) . . . . ?
C17 N1 C14 C15 178.97(14) . . . . ?
C12 C13 C14 N1 -179.79(14) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
N1 C14 C15 C16 178.24(13) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C14 C15 C16 C11 2.1(2) . . . . ?
C12 C11 C16 C15 -1.4(2) . . . . ?
C2 C11 C16 C15 175.25(13) . . . . ?
C14 N1 C17 C18 77.07(19) . . . . ?
C23 N1 C17 C18 -110.90(16) . . . . ?
C19 N2 C18 C22 0.7(3) . . . . ?
C19 N2 C18 C17 -178.29(17) . . . . ?
N1 C17 C18 N2 -165.71(15) . . . . ?
N1 C17 C18 C22 15.3(2) . . . . ?
C18 N2 C19 C20 -0.5(3) . . . . ?
N2 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
N2 C18 C22 C21 -0.5(3) . . . . ?
C17 C18 C22 C21 178.37(19) . . . . ?
C20 C21 C22 C18 0.2(3) . . . . ?
C14 N1 C23 C24 74.95(18) . . . . ?
C17 N1 C23 C24 -97.00(16) . . . . ?
C28 N3 C24 C25 -0.9(3) . . . . ?
C28 N3 C24 C23 -178.16(18) . . . . ?
N1 C23 C24 N3 -153.66(15) . . . . ?
N1 C23 C24 C25 29.1(2) . . . . ?
N3 C24 C25 C26 -0.4(3) . . . . ?
C23 C24 C25 C26 176.6(2) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C24 N3 C28 C27 1.2(4) . . . . ?
C26 C27 C28 N3 -0.1(4) . . . . ?
C1 C10 C29 C34 143.81(14) . . . . ?
C9 C10 C29 C34 -37.4(2) . . . . ?
C1 C10 C29 C30 -32.2(2) . . . . ?
C9 C10 C29 C30 146.58(14) . . . . ?
C34 C29 C30 C31 -1.5(2) . . . . ?
C10 C29 C30 C31 174.89(13) . . . . ?
C29 C30 C31 C32 0.3(2) . . . . ?
C41 N4 C32 C31 8.9(2) . . . . ?
C35 N4 C32 C31 165.42(14) . . . . ?
C41 N4 C32 C33 -171.11(14) . . . . ?
C35 N4 C32 C33 -14.6(2) . . . . ?
C30 C31 C32 N4 -178.29(14) . . . . ?
C30 C31 C32 C33 1.7(2) . . . . ?
N4 C32 C33 C34 177.33(13) . . . . ?
C31 C32 C33 C34 -2.7(2) . . . . ?
C32 C33 C34 C29 1.7(2) . . . . ?
C30 C29 C34 C33 0.5(2) . . . . ?
C10 C29 C34 C33 -175.70(13) . . . . ?
C32 N4 C35 C36 96.16(16) . . . . ?
C41 N4 C35 C36 -105.94(15) . . . . ?
C37 N5 C36 C40 -0.8(2) . . . . ?
C37 N5 C36 C35 179.18(15) . . . . ?
N4 C35 C36 N5 176.68(13) . . . . ?
N4 C35 C36 C40 -3.4(2) . . . . ?
C36 N5 C37 C38 0.3(3) . . . . ?
N5 C37 C38 C39 0.3(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C39 C40 C36 -0.1(2) . . . . ?
N5 C36 C40 C39 0.7(2) . . . . ?
C35 C36 C40 C39 -179.22(14) . . . . ?
C32 N4 C41 C42 83.40(18) . . . . ?
C35 N4 C41 C42 -74.28(17) . . . . ?
N4 C41 C42 N6A 178.8(9) . . . . ?
N4 C41 C42 C46 -19.7(3) . . . . ?
N4 C41 C42 N6 147.9(4) . . . . ?
C44 C43 N6 C42 -6.6(7) . . . . ?
C46 C42 N6 C43 -8.4(5) . . . . ?
C41 C42 N6 C43 -176.2(3) . . . . ?
C46 C42 N6A C43A 12.1(11) . . . . ?
C41 C42 N6A C43A 174.8(6) . . . . ?
C44 C43A N6A C42 15.8(13) . . . . ?
N6A C43A C44 C45 -34.6(14) . . . . ?
N6 C43 C44 C45 17.7(8) . . . . ?
C43A C44 C45 C46 25.3(9) . . . . ?
C43 C44 C45 C46 -12.9(6) . . . . ?
N6A C42 C46 C45 -19.1(9) . . . . ?
N6 C42 C46 C45 12.9(5) . . . . ?
C41 C42 C46 C45 179.5(2) . . . . ?
C44 C45 C46 C42 -1.4(4) . . . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_s19sel9
_database_code_depnum_ccdc_archive 'CCDC 2095983'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-07-12 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 N6, C2 H3 N'
_chemical_formula_sum            'C48 H41 N7'
_chemical_formula_weight         715.88

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                   13.6047(3)
_cell_length_b                   9.8218(2)
_cell_length_c                   29.3670(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.398(3)
_cell_angle_gamma                90
_cell_volume                     3859.65(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8053
_cell_measurement_theta_min      3.0520
_cell_measurement_theta_max      68.1940

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_T_min  0.68222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.723
_oxdiff_exptl_absorpt_empirical_full_max 1.509
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            40045
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         4.078
_diffrn_reflns_theta_max         68.647
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7082
_reflns_number_gt                5527
_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 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXS
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one solevnt molecule of acetonitrile is disordered over three sites in the 
ratio 50:25:25. Three atoms within this disorder have been refined with 
ADP restraints.
One pyrenyl ring is disordered over two sites in the ratio 1:1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+3.4320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7082
_refine_ls_number_parameters     608
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.122
_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 -0.02792(16) 0.4345(2) 0.17582(9) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.13343(18) 0.7317(3) 0.17715(9) 0.0422(6) Uani 1 1 d . . . . .
N3 N -0.28698(16) 0.3487(2) 0.12260(9) 0.0376(6) Uani 1 1 d . . . . .
N4 N 0.63523(19) 0.4181(3) 0.49237(8) 0.0415(6) Uani 1 1 d . . . . .
N5 N 0.62518(19) 0.7291(3) 0.42370(10) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.31735(19) 0.2598(3) 0.32569(10) 0.0330(6) Uani 1 1 d . . . . .
H1 H 0.281406 0.195727 0.340529 0.040 Uiso 1 1 calc R U . . .
C2 C 0.28331(18) 0.3142(3) 0.28179(9) 0.0292(6) Uani 1 1 d . . . . .
C3 C 0.35819(18) 0.4028(3) 0.27137(9) 0.0278(5) Uani 1 1 d . . . . .
C4 C 0.35682(19) 0.4698(3) 0.22998(10) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.296813 0.460187 0.207977 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4302(2) 0.5495(3) 0.21560(10) 0.0345(6) Uani 1 1 d . . . . .
H5 H 0.413104 0.588149 0.185560 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5253(2) 0.5795(3) 0.23971(11) 0.0364(6) Uani 1 1 d . . . . .
H6 H 0.564306 0.635771 0.223575 0.044 Uiso 1 1 calc R U . . .
C7 C 0.57189(19) 0.5403(3) 0.28354(10) 0.0341(6) Uani 1 1 d . . . . .
H7 H 0.638483 0.571889 0.292853 0.041 Uiso 1 1 calc R U . . .
C8 C 0.53471(18) 0.4608(3) 0.31597(10) 0.0309(6) Uani 1 1 d . . . . .
H8 H 0.579184 0.446185 0.344431 0.037 Uiso 1 1 calc R U . . .
C9 C 0.44126(18) 0.4000(3) 0.31221(9) 0.0280(5) Uani 1 1 d . . . . .
C10 C 0.41149(19) 0.3122(3) 0.34507(9) 0.0302(6) Uani 1 1 d . . . . .
C11 C 0.19034(18) 0.2747(3) 0.25030(9) 0.0295(6) Uani 1 1 d . . . . .
C12 C 0.17050(19) 0.1372(3) 0.24155(10) 0.0327(6) Uani 1 1 d . . . . .
H12 H 0.215129 0.069802 0.256434 0.039 Uiso 1 1 calc R U . . .
C13 C 0.08470(19) 0.0996(3) 0.21082(10) 0.0345(6) Uani 1 1 d . . . . .
H13 H 0.071095 0.005772 0.204773 0.041 Uiso 1 1 calc R U . . .
C14 C 0.01911(19) 0.1960(3) 0.18901(10) 0.0341(6) Uani 1 1 d . . . . .
H14 H -0.039083 0.167927 0.168169 0.041 Uiso 1 1 calc R U . . .
C15 C 0.03739(18) 0.3355(3) 0.19727(10) 0.0308(6) Uani 1 1 d . . . . .
C16 C 0.12404(18) 0.3727(3) 0.22868(9) 0.0298(6) Uani 1 1 d . . . . .
H16 H 0.137481 0.466288 0.235222 0.036 Uiso 1 1 calc R U . . .
C17 C -0.00186(19) 0.5773(3) 0.18174(11) 0.0362(6) Uani 1 1 d . . . . .
H17A H 0.015874 0.597139 0.215273 0.043 Uiso 1 1 calc R U . . .
H17B H -0.061313 0.632629 0.169035 0.043 Uiso 1 1 calc R U . . .
C18 C 0.08449(19) 0.6210(3) 0.15854(10) 0.0332(6) Uani 1 1 d . . . . .
C19 C 0.1094(2) 0.5535(3) 0.12107(12) 0.0450(7) Uani 1 1 d . . . . .
H19 H 0.072772 0.475513 0.108612 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1887(3) 0.6013(4) 0.10185(13) 0.0535(8) Uani 1 1 d . . . . .
H20 H 0.207517 0.556401 0.076078 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2397(2) 0.7148(4) 0.12072(13) 0.0516(9) Uani 1 1 d . . . . .
H21 H 0.294466 0.749656 0.108325 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2098(2) 0.7764(3) 0.15772(12) 0.0482(8) Uani 1 1 d . . . . .
H22 H 0.245004 0.855247 0.170418 0.058 Uiso 1 1 calc R U . . .
C23 C -0.11112(19) 0.3975(3) 0.13936(10) 0.0373(6) Uani 1 1 d . . . . .
H23A H -0.089374 0.322613 0.120912 0.045 Uiso 1 1 calc R U . . .
H23B H -0.127634 0.476633 0.118498 0.045 Uiso 1 1 calc R U . . .
C24 C -0.20518(19) 0.3530(3) 0.15631(10) 0.0328(6) Uani 1 1 d . . . . .
C25 C -0.2070(2) 0.3172(3) 0.20129(11) 0.0362(6) Uani 1 1 d . . . . .
H25 H -0.147642 0.319963 0.223969 0.043 Uiso 1 1 calc R U . . .
C26 C -0.2969(2) 0.2768(3) 0.21321(12) 0.0458(8) Uani 1 1 d . . . . .
H26 H -0.300227 0.252834 0.244237 0.055 Uiso 1 1 calc R U . . .
C27 C -0.3815(2) 0.2721(3) 0.17901(13) 0.0473(8) Uani 1 1 d . . . . .
H27 H -0.444157 0.244967 0.186015 0.057 Uiso 1 1 calc R U . . .
C28 C -0.3725(2) 0.3078(3) 0.13461(12) 0.0430(8) Uani 1 1 d . . . . .
H28 H -0.430449 0.303029 0.111137 0.052 Uiso 1 1 calc R U . . .
C29 C 0.47183(19) 0.2695(3) 0.38975(10) 0.0322(6) Uani 1 1 d . . . . .
C30 C 0.4798(2) 0.1316(3) 0.40055(12) 0.0455(7) Uani 1 1 d . . . . .
H30 H 0.445004 0.066294 0.379818 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5385(3) 0.0900(3) 0.44144(12) 0.0513(8) Uani 1 1 d . . . . .
H31 H 0.544312 -0.004422 0.448480 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5889(2) 0.1829(3) 0.47232(11) 0.0432(7) Uani 1 1 d . . . . .
H32 H 0.628195 0.152003 0.500469 0.052 Uiso 0.5 1 calc R U P A 1
H32A H 0.628195 0.152003 0.500469 0.052 Uiso 0.5 1 calc R U P B 2
C33 C 0.5825(2) 0.3234(3) 0.46249(10) 0.0345(6) Uani 1 1 d . . . . .
C34 C 0.52232(18) 0.3638(3) 0.42104(9) 0.0308(6) Uani 1 1 d . . . . .
H34 H 0.515551 0.458117 0.413949 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6195(2) 0.5617(3) 0.48285(10) 0.0377(6) Uani 1 1 d . . . . .
H35A H 0.646506 0.613361 0.511299 0.045 Uiso 1 1 calc R U . . .
H35B H 0.546622 0.578969 0.475508 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6664(2) 0.6162(3) 0.44366(10) 0.0343(6) Uani 1 1 d . . . . .
C37 C 0.7472(2) 0.5541(3) 0.42966(13) 0.0485(8) Uani 1 1 d . . . . .
H37 H 0.775102 0.473098 0.444267 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7867(3) 0.6121(4) 0.39409(15) 0.0631(11) Uani 1 1 d . . . . .
H38 H 0.842050 0.570787 0.383873 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7462(3) 0.7286(4) 0.37371(13) 0.0589(10) Uani 1 1 d . . . . .
H39 H 0.772694 0.770476 0.349385 0.071 Uiso 1 1 calc R U . . .
C40 C 0.6656(3) 0.7836(4) 0.38950(13) 0.0596(9) Uani 1 1 d . . . . .
H40 H 0.636982 0.864867 0.375359 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6805(2) 0.3792(4) 0.53924(11) 0.0469(8) Uani 1 1 d . . . . .
H41A H 0.668077 0.451553 0.560983 0.056 Uiso 0.5 1 calc R U P C 1
H41B H 0.648690 0.294516 0.547718 0.056 Uiso 0.5 1 calc R U P C 1
H41C H 0.700056 0.282139 0.539131 0.056 Uiso 0.5 1 calc R U P D 2
H41D H 0.629628 0.387838 0.559294 0.056 Uiso 0.5 1 calc R U P D 2
C42 C 0.7870(5) 0.3576(8) 0.5439(2) 0.0499(16) Uani 0.5 1 d . . P E 1
C43 C 0.8535(5) 0.4426(8) 0.5706(3) 0.0573(18) Uani 0.5 1 d . . P E 1
H43 H 0.829975 0.513392 0.587917 0.069 Uiso 0.5 1 calc R U P E 1
C44 C 0.9560(5) 0.4247(9) 0.5725(3) 0.064(2) Uani 0.5 1 d . . P E 1
H44 H 1.003101 0.483256 0.590673 0.077 Uiso 0.5 1 calc R U P E 1
C45 C 0.9866(5) 0.3215(9) 0.5476(3) 0.063(2) Uani 0.5 1 d . . P E 1
H45 H 1.055763 0.306775 0.548062 0.075 Uiso 0.5 1 calc R U P E 1
C46 C 0.9146(5) 0.2360(10) 0.5209(3) 0.061(2) Uani 0.5 1 d . . P E 1
H46 H 0.936302 0.162865 0.503962 0.074 Uiso 0.5 1 calc R U P E 1
N6 N 0.8162(4) 0.2559(7) 0.5189(2) 0.0602(16) Uani 0.5 1 d . . P E 1
C42A C 0.7735(4) 0.4640(6) 0.5607(2) 0.0331(12) Uani 0.5 1 d . . P E 2
C43A C 0.7815(4) 0.5075(6) 0.6062(2) 0.0384(13) Uani 0.5 1 d . . P E 2
H43A H 0.729045 0.490145 0.622846 0.046 Uiso 0.5 1 calc R U P E 2
C44A C 0.8657(5) 0.5757(6) 0.6270(2) 0.0447(15) Uani 0.5 1 d . . P E 2
H44A H 0.873348 0.604087 0.658420 0.054 Uiso 0.5 1 calc R U P E 2
C45A C 0.9389(5) 0.6022(7) 0.6013(2) 0.0504(16) Uani 0.5 1 d . . P E 2
H45A H 0.997724 0.650392 0.614510 0.061 Uiso 0.5 1 calc R U P E 2
C46A C 0.9256(5) 0.5582(8) 0.5565(2) 0.0543(18) Uani 0.5 1 d . . P E 2
H46A H 0.976259 0.577668 0.538976 0.065 Uiso 0.5 1 calc R U P E 2
N6A N 0.8446(4) 0.4886(6) 0.53577(19) 0.0493(13) Uani 0.5 1 d . . P E 2
N7 N 0.1619(8) 0.2360(9) 0.4132(3) 0.038(2) Uani 0.25 1 d . . P F -1
C51 C 0.2166(9) 0.1797(9) 0.4381(4) 0.029(2) Uani 0.25 1 d . . P F -1
C52 C 0.285(2) 0.101(3) 0.4701(8) 0.042(6) Uani 0.25 1 d . U P F -1
H52A H 0.263728 0.099988 0.500199 0.064 Uiso 0.25 1 calc R U P F -1
H52B H 0.352051 0.141121 0.473514 0.064 Uiso 0.25 1 calc R U P F -1
H52C H 0.286919 0.007468 0.458543 0.064 Uiso 0.25 1 calc R U P F -1
N7A N 0.1332(7) 0.1086(10) 0.5006(4) 0.103(3) Uani 0.5 1 d . . P G -2
C51A C 0.2012(6) 0.1109(8) 0.4807(3) 0.0603(19) Uani 0.5 1 d . . P G -2
C52A C 0.2806(12) 0.1166(16) 0.4563(4) 0.049(3) Uani 0.5 1 d . U P G -2
H52D H 0.268356 0.189481 0.433175 0.073 Uiso 0.5 1 calc R U P G -2
H52E H 0.286047 0.029375 0.440762 0.073 Uiso 0.5 1 calc R U P G -2
H52F H 0.342990 0.135004 0.477901 0.073 Uiso 0.5 1 calc R U P G -2
N8 N 0.1036(15) 0.916(2) 0.4784(5) 0.101(6) Uani 0.25 1 d . . P H -1
C55 C 0.0554(14) 0.831(2) 0.4944(6) 0.069(4) Uani 0.25 1 d . U P H -1
C56 C 0.0108(13) 0.7309(18) 0.5147(6) 0.079(6) Uani 0.25 1 d . . P H -1
H56A H -0.060407 0.727486 0.501071 0.119 Uiso 0.25 1 calc R U P H -1
H56B H 0.018390 0.748970 0.548018 0.119 Uiso 0.25 1 calc R U P H -1
H56C H 0.042105 0.643567 0.509874 0.119 Uiso 0.25 1 calc R U P H -1


_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 C15 1.389(3) . ?
N1 C17 1.449(4) . ?
N1 C23 1.457(3) . ?
N2 C18 1.339(4) . ?
N2 C22 1.347(4) . ?
N3 C28 1.337(4) . ?
N3 C24 1.350(3) . ?
N4 C33 1.386(4) . ?
N4 C35 1.446(4) . ?
N4 C41 1.454(4) . ?
N5 C36 1.331(4) . ?
N5 C40 1.340(4) . ?
C1 C2 1.395(4) . ?
C1 C10 1.402(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(3) . ?
C2 C11 1.478(4) . ?
C3 C4 1.380(4) . ?
C3 C9 1.492(4) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(4) . ?
C10 C29 1.477(4) . ?
C11 C16 1.392(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.522(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.378(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.519(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.371(4) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(4) . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.512(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.383(4) . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.446(7) . ?
C41 C42A 1.551(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 N6 1.341(9) . ?
C42 C43 1.370(10) . ?
C43 C44 1.397(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(11) . ?
C45 H45 0.9500 . ?
C46 N6 1.343(9) . ?
C46 H46 0.9500 . ?
C42A N6A 1.337(8) . ?
C42A C43A 1.388(8) . ?
C43A C44A 1.371(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(10) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.366(10) . ?
C45A H45A 0.9500 . ?
C46A N6A 1.344(8) . ?
C46A H46A 0.9500 . ?
N7 C51 1.094(14) . ?
C51 C52 1.43(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7A C51A 1.180(11) . ?
C51A C52A 1.402(16) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
N8 C55 1.20(2) . ?
C55 C56 1.35(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
C15 N1 C17 120.0(2) . . ?
C15 N1 C23 120.5(2) . . ?
C17 N1 C23 118.1(2) . . ?
C18 N2 C22 117.2(3) . . ?
C28 N3 C24 117.2(3) . . ?
C33 N4 C35 119.4(2) . . ?
C33 N4 C41 120.3(3) . . ?
C35 N4 C41 117.5(3) . . ?
C36 N5 C40 117.8(3) . . ?
C2 C1 C10 111.2(2) . . ?
C2 C1 H1 124.4 . . ?
C10 C1 H1 124.4 . . ?
C1 C2 C3 107.7(2) . . ?
C1 C2 C11 125.6(2) . . ?
C3 C2 C11 126.5(2) . . ?
C4 C3 C2 126.0(2) . . ?
C4 C3 C9 127.2(2) . . ?
C2 C3 C9 106.6(2) . . ?
C3 C4 C5 129.7(3) . . ?
C3 C4 H4 115.1 . . ?
C5 C4 H4 115.1 . . ?
C6 C5 C4 128.1(3) . . ?
C6 C5 H5 115.9 . . ?
C4 C5 H5 115.9 . . ?
C7 C6 C5 130.0(3) . . ?
C7 C6 H6 115.0 . . ?
C5 C6 H6 115.0 . . ?
C6 C7 C8 129.0(2) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C9 C8 C7 128.7(3) . . ?
C9 C8 H8 115.7 . . ?
C7 C8 H8 115.7 . . ?
C8 C9 C10 125.5(2) . . ?
C8 C9 C3 127.2(2) . . ?
C10 C9 C3 107.0(2) . . ?
C1 C10 C9 107.5(2) . . ?
C1 C10 C29 125.2(2) . . ?
C9 C10 C29 126.9(2) . . ?
C16 C11 C12 119.9(2) . . ?
C16 C11 C2 121.0(2) . . ?
C12 C11 C2 119.1(2) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 121.7(2) . . ?
N1 C15 C16 120.4(2) . . ?
C14 C15 C16 117.9(2) . . ?
C11 C16 C15 121.1(2) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N1 C17 C18 114.3(2) . . ?
N1 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 C19 122.7(3) . . ?
N2 C18 C17 114.4(3) . . ?
C19 C18 C17 122.8(3) . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
N2 C22 C21 123.7(3) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N1 C23 C24 114.8(2) . . ?
N1 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N1 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
N3 C24 C25 122.8(3) . . ?
N3 C24 C23 113.6(3) . . ?
C25 C24 C23 123.5(2) . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N3 C28 C27 123.8(3) . . ?
N3 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C30 C29 C34 119.2(3) . . ?
C30 C29 C10 119.2(3) . . ?
C34 C29 C10 121.7(2) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
N4 C33 C34 121.1(3) . . ?
N4 C33 C32 121.5(3) . . ?
C34 C33 C32 117.5(3) . . ?
C29 C34 C33 121.8(3) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
N4 C35 C36 115.1(2) . . ?
N4 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N4 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
N5 C36 C37 122.1(3) . . ?
N5 C36 C35 115.4(2) . . ?
C37 C36 C35 122.6(3) . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 117.8(3) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
N5 C40 C39 123.7(4) . . ?
N5 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C42 C41 N4 111.9(4) . . ?
N4 C41 C42A 114.8(3) . . ?
C42 C41 H41A 109.2 . . ?
N4 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
N4 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N4 C41 H41C 108.6 . . ?
C42A C41 H41C 108.6 . . ?
N4 C41 H41D 108.6 . . ?
C42A C41 H41D 108.6 . . ?
H41C C41 H41D 107.5 . . ?
N6 C42 C43 122.5(7) . . ?
N6 C42 C41 116.7(6) . . ?
C43 C42 C41 120.8(7) . . ?
C42 C43 C44 119.8(8) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 118.2(7) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C44 C45 C46 119.5(7) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N6 C46 C45 121.5(8) . . ?
N6 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C42 N6 C46 118.4(7) . . ?
N6A C42A C43A 122.3(5) . . ?
N6A C42A C41 119.4(5) . . ?
C43A C42A C41 118.3(5) . . ?
C44A C43A C42A 119.6(6) . . ?
C44A C43A H43A 120.2 . . ?
C42A C43A H43A 120.2 . . ?
C43A C44A C45A 118.4(6) . . ?
C43A C44A H44A 120.8 . . ?
C45A C44A H44A 120.8 . . ?
C46A C45A C44A 119.0(6) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
N6A C46A C45A 123.5(6) . . ?
N6A C46A H46A 118.3 . . ?
C45A C46A H46A 118.3 . . ?
C42A N6A C46A 117.3(6) . . ?
N7 C51 C52 177.4(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7A C51A C52A 178.4(11) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N8 C55 C56 174(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C10 C1 C2 C3 1.3(3) . . . . ?
C10 C1 C2 C11 175.7(2) . . . . ?
C1 C2 C3 C4 175.3(3) . . . . ?
C11 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C9 -0.3(3) . . . . ?
C11 C2 C3 C9 -174.5(2) . . . . ?
C2 C3 C4 C5 -174.3(3) . . . . ?
C9 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C7 C8 C9 C10 174.8(3) . . . . ?
C7 C8 C9 C3 1.7(5) . . . . ?
C4 C3 C9 C8 -2.3(4) . . . . ?
C2 C3 C9 C8 173.2(2) . . . . ?
C4 C3 C9 C10 -176.4(3) . . . . ?
C2 C3 C9 C10 -0.9(3) . . . . ?
C2 C1 C10 C9 -1.9(3) . . . . ?
C2 C1 C10 C29 -175.7(2) . . . . ?
C8 C9 C10 C1 -172.5(3) . . . . ?
C3 C9 C10 C1 1.7(3) . . . . ?
C8 C9 C10 C29 1.1(4) . . . . ?
C3 C9 C10 C29 175.4(2) . . . . ?
C1 C2 C11 C16 132.0(3) . . . . ?
C3 C2 C11 C16 -54.7(4) . . . . ?
C1 C2 C11 C12 -49.4(4) . . . . ?
C3 C2 C11 C12 123.8(3) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C2 C11 C12 C13 -178.0(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C17 N1 C15 C14 -174.1(3) . . . . ?
C23 N1 C15 C14 -8.0(4) . . . . ?
C17 N1 C15 C16 6.7(4) . . . . ?
C23 N1 C15 C16 172.8(2) . . . . ?
C13 C14 C15 N1 -179.7(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C2 C11 C16 C15 177.5(2) . . . . ?
N1 C15 C16 C11 -179.8(2) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C15 N1 C17 C18 68.7(3) . . . . ?
C23 N1 C17 C18 -97.7(3) . . . . ?
C22 N2 C18 C19 -0.1(4) . . . . ?
C22 N2 C18 C17 -179.2(3) . . . . ?
N1 C17 C18 N2 -155.9(2) . . . . ?
N1 C17 C18 C19 25.0(4) . . . . ?
N2 C18 C19 C20 0.4(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C18 N2 C22 C21 -0.4(5) . . . . ?
C20 C21 C22 N2 0.5(5) . . . . ?
C15 N1 C23 C24 85.9(3) . . . . ?
C17 N1 C23 C24 -107.7(3) . . . . ?
C28 N3 C24 C25 0.3(4) . . . . ?
C28 N3 C24 C23 178.7(2) . . . . ?
N1 C23 C24 N3 166.0(2) . . . . ?
N1 C23 C24 C25 -15.5(4) . . . . ?
N3 C24 C25 C26 -1.2(4) . . . . ?
C23 C24 C25 C26 -179.5(3) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C24 N3 C28 C27 0.8(4) . . . . ?
C26 C27 C28 N3 -1.0(5) . . . . ?
C1 C10 C29 C30 43.5(4) . . . . ?
C9 C10 C29 C30 -129.1(3) . . . . ?
C1 C10 C29 C34 -137.6(3) . . . . ?
C9 C10 C29 C34 49.8(4) . . . . ?
C34 C29 C30 C31 -1.0(5) . . . . ?
C10 C29 C30 C31 177.9(3) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C35 N4 C33 C34 6.5(4) . . . . ?
C41 N4 C33 C34 167.2(3) . . . . ?
C35 N4 C33 C32 -174.5(3) . . . . ?
C41 N4 C33 C32 -13.9(4) . . . . ?
C31 C32 C33 N4 -177.9(3) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C30 C29 C34 C33 1.4(4) . . . . ?
C10 C29 C34 C33 -177.5(2) . . . . ?
N4 C33 C34 C29 177.5(3) . . . . ?
C32 C33 C34 C29 -1.5(4) . . . . ?
C33 N4 C35 C36 -74.5(3) . . . . ?
C41 N4 C35 C36 124.3(3) . . . . ?
C40 N5 C36 C37 -1.0(5) . . . . ?
C40 N5 C36 C35 178.4(3) . . . . ?
N4 C35 C36 N5 156.9(3) . . . . ?
N4 C35 C36 C37 -23.7(4) . . . . ?
N5 C36 C37 C38 0.5(5) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C36 N5 C40 C39 0.7(5) . . . . ?
C38 C39 C40 N5 0.1(6) . . . . ?
C33 N4 C41 C42 102.1(4) . . . . ?
C35 N4 C41 C42 -96.9(5) . . . . ?
C33 N4 C41 C42A 152.8(3) . . . . ?
C35 N4 C41 C42A -46.2(4) . . . . ?
N4 C41 C42 N6 -63.3(7) . . . . ?
N4 C41 C42 C43 113.3(6) . . . . ?
N6 C42 C43 C44 0.2(12) . . . . ?
C41 C42 C43 C44 -176.3(6) . . . . ?
C42 C43 C44 C45 -0.6(12) . . . . ?
C43 C44 C45 C46 -0.1(12) . . . . ?
C44 C45 C46 N6 1.2(13) . . . . ?
C43 C42 N6 C46 0.8(11) . . . . ?
C41 C42 N6 C46 177.5(6) . . . . ?
C45 C46 N6 C42 -1.5(12) . . . . ?
N4 C41 C42A N6A -46.1(6) . . . . ?
N4 C41 C42A C43A 136.3(4) . . . . ?
N6A C42A C43A C44A -1.4(9) . . . . ?
C41 C42A C43A C44A 176.2(5) . . . . ?
C42A C43A C44A C45A 1.8(9) . . . . ?
C43A C44A C45A C46A -0.9(10) . . . . ?
C44A C45A C46A N6A -0.5(11) . . . . ?
C43A C42A N6A C46A 0.0(9) . . . . ?
C41 C42A N6A C46A -177.6(5) . . . . ?
C45A C46A N6A C42A 1.0(11) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.051

