# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1458382'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H38 N4'
_chemical_formula_weight         766.90

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.463(2)
_cell_length_b                   13.599(2)
_cell_length_c                   14.644(2)
_cell_angle_alpha                73.288(2)
_cell_angle_beta                 68.720(2)
_cell_angle_gamma                60.714(2)
_cell_volume                     2158.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2976
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.64

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11738
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7161
_reflns_number_gt                4764
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7161
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_gt           0.1772
_refine_ls_wR_factor_ref         0.5093
_refine_ls_wR_factor_gt          0.4773
_refine_ls_goodness_of_fit_ref   2.049
_refine_ls_restrained_S_all      2.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 1.1621(4) 0.2481(4) 0.6100(3) 0.0400(12) Uani 1 1 d . . .
N1 N 1.2198(5) 0.2248(4) 0.4521(3) 0.0431(13) Uani 1 1 d . . .
N3 N 1.0899(7) 0.1633(6) 1.1327(5) 0.079(2) Uani 1 1 d . . .
N4 N 0.5170(5) 0.2072(6) 0.9101(5) 0.073(2) Uani 1 1 d . . .
C15 C 1.1861(5) 0.1781(5) 0.5437(4) 0.0415(14) Uani 1 1 d . . .
C30 C 1.1163(5) 0.2295(5) 0.7148(4) 0.0397(14) Uani 1 1 d . . .
C14 C 1.1666(6) 0.0765(5) 0.5758(4) 0.0421(15) Uani 1 1 d . . .
C1 C 1.2566(6) -0.0302(5) 0.5960(4) 0.0461(16) Uani 1 1 d . . .
C16 C 1.2163(5) 0.3266(5) 0.4584(4) 0.0382(14) Uani 1 1 d . . .
C13 C 1.0511(6) 0.0879(5) 0.5897(4) 0.0462(16) Uani 1 1 d . . .
C31 C 1.0013(5) 0.3010(5) 0.7573(4) 0.0447(15) Uani 1 1 d . . .
H31 H 0.9553 0.3602 0.7182 0.054 Uiso 1 1 calc R . .
C33 C 1.1844(6) 0.1424(6) 0.7724(5) 0.0507(17) Uani 1 1 d . . .
H33 H 1.2620 0.0952 0.7430 0.061 Uiso 1 1 calc R . .
C24 C 1.1583(5) 0.4321(5) 0.6085(4) 0.0431(15) Uani 1 1 d . . .
C23 C 1.1802(5) 0.3419(5) 0.5552(4) 0.0373(13) Uani 1 1 d . . .
C35 C 1.0208(5) 0.1948(5) 0.9168(4) 0.0428(15) Uani 1 1 d . . .
C17 C 1.2519(5) 0.3954(5) 0.3673(4) 0.0440(15) Uani 1 1 d . . .
C34 C 1.1392(6) 0.1241(6) 0.8736(4) 0.0531(17) Uani 1 1 d . . .
H34 H 1.1862 0.0659 0.9126 0.064 Uiso 1 1 calc R . .
C8 C 1.0303(6) -0.0117(6) 0.6244(4) 0.0485(16) Uani 1 1 d . . .
C6 C 1.2321(6) -0.1292(6) 0.6297(5) 0.0504(16) Uani 1 1 d . . .
C32 C 0.9547(6) 0.2835(5) 0.8595(5) 0.0500(16) Uani 1 1 d . . .
H32 H 0.8781 0.3327 0.8888 0.060 Uiso 1 1 calc R . .
C36 C 0.9685(6) 0.1721(5) 1.0260(4) 0.0485(16) Uani 1 1 d . . .
C7 C 1.1191(7) -0.1144(6) 0.6434(5) 0.0544(18) Uani 1 1 d . . .
H7 H 1.1029 -0.1776 0.6668 0.065 Uiso 1 1 calc R . .
C22 C 1.2664(6) 0.4904(6) 0.3666(5) 0.0541(17) Uani 1 1 d . . .
H22 H 1.2532 0.5116 0.4264 0.065 Uiso 1 1 calc R . .
C40 C 0.8108(6) 0.1396(6) 0.9331(5) 0.0542(18) Uani 1 1 d . . .
H40 H 0.8893 0.1114 0.8962 0.065 Uiso 1 1 calc R . .
C38 C 0.8673(6) 0.1675(6) 1.0691(5) 0.0511(17) Uani 1 1 d . . .
H38 H 0.8452 0.1613 1.1377 0.061 Uiso 1 1 calc R . .
C39 C 0.7818(6) 0.1707(6) 1.0257(5) 0.0539(17) Uani 1 1 d . . .
C12 C 0.9561(7) 0.1929(6) 0.5707(5) 0.0591(19) Uani 1 1 d . . .
H12 H 0.9676 0.2588 0.5514 0.071 Uiso 1 1 calc R . .
C3 C 1.4587(7) -0.1507(7) 0.6064(7) 0.072(2) Uani 1 1 d . . .
H3 H 1.5335 -0.1579 0.5988 0.087 Uiso 1 1 calc R . .
C2 C 1.3731(6) -0.0468(6) 0.5836(5) 0.0558(18) Uani 1 1 d . . .
H2 H 1.3914 0.0151 0.5593 0.067 Uiso 1 1 calc R . .
C9 C 0.9133(7) 0.0010(7) 0.6374(5) 0.0570(18) Uani 1 1 d . . .
H9 H 0.8970 -0.0622 0.6628 0.068 Uiso 1 1 calc R . .
C37 C 1.0369(6) 0.1645(6) 1.0870(5) 0.0528(17) Uani 1 1 d . . .
C18 C 1.2722(7) 0.3644(7) 0.2765(5) 0.0608(19) Uani 1 1 d . . .
H18 H 1.2641 0.3010 0.2743 0.073 Uiso 1 1 calc R . .
C11 C 0.8515(7) 0.2003(7) 0.5797(6) 0.064(2) Uani 1 1 d . . .
H11 H 0.7927 0.2707 0.5634 0.077 Uiso 1 1 calc R . .
C41 C 0.7255(6) 0.1498(6) 0.8950(5) 0.0525(17) Uani 1 1 d . . .
H41 H 0.7471 0.1293 0.8329 0.063 Uiso 1 1 calc R . .
C44 C 0.6081(7) 0.1904(6) 0.9490(5) 0.0588(19) Uani 1 1 d . . .
C10 C 0.8259(8) 0.1033(8) 0.6135(6) 0.072(2) Uani 1 1 d . . .
H10 H 0.7519 0.1099 0.6190 0.086 Uiso 1 1 calc R . .
C20 C 1.3199(6) 0.5234(7) 0.1878(5) 0.0607(19) Uani 1 1 d . . .
H20 H 1.3427 0.5651 0.1285 0.073 Uiso 1 1 calc R . .
C42 C 0.6632(7) 0.2072(7) 1.0794(5) 0.066(2) Uani 1 1 d . . .
H42 H 0.6408 0.2259 1.1424 0.079 Uiso 1 1 calc R . .
C29 C 1.0613(7) 0.5363(6) 0.6066(6) 0.0618(19) Uani 1 1 d . . .
H29 H 1.0136 0.5550 0.5658 0.074 Uiso 1 1 calc R . .
C5 C 1.3249(7) -0.2366(7) 0.6528(6) 0.067(2) Uani 1 1 d . . .
H5 H 1.3099 -0.3006 0.6762 0.080 Uiso 1 1 calc R . .
C51 C 0.4066(7) 0.3032(6) 0.9299(5) 0.0609(19) Uani 1 1 d . . .
C43 C 0.5794(7) 0.2161(7) 1.0423(6) 0.070(2) Uani 1 1 d . . .
H43 H 0.5015 0.2399 1.0806 0.084 Uiso 1 1 calc R . .
C21 C 1.3002(7) 0.5545(6) 0.2786(5) 0.064(2) Uani 1 1 d . . .
H21 H 1.3096 0.6174 0.2799 0.077 Uiso 1 1 calc R . .
C4 C 1.4358(10) -0.2475(8) 0.6411(7) 0.091(3) Uani 1 1 d . . .
H4 H 1.4951 -0.3182 0.6560 0.110 Uiso 1 1 calc R . .
C19 C 1.3052(7) 0.4316(7) 0.1882(5) 0.068(2) Uani 1 1 d . . .
H19 H 1.3174 0.4119 0.1280 0.081 Uiso 1 1 calc R . .
C45 C 0.5386(7) 0.1342(7) 0.8446(6) 0.064(2) Uani 1 1 d . . .
C56 C 0.3974(8) 0.4106(7) 0.9119(6) 0.066(2) Uani 1 1 d . . .
H56 H 0.4656 0.4222 0.8853 0.079 Uiso 1 1 calc R . .
C28 C 1.0365(8) 0.6118(7) 0.6658(7) 0.078(2) Uani 1 1 d . . .
H28 H 0.9692 0.6806 0.6668 0.094 Uiso 1 1 calc R . .
C25 C 1.2293(8) 0.4082(7) 0.6670(6) 0.072(2) Uani 1 1 d . . .
H25 H 1.2935 0.3372 0.6687 0.087 Uiso 1 1 calc R . .
C55 C 0.2902(9) 0.5016(7) 0.9321(6) 0.070(2) Uani 1 1 d . . .
H55 H 0.2872 0.5740 0.9193 0.084 Uiso 1 1 calc R . .
C27 C 1.1079(10) 0.5889(8) 0.7235(6) 0.081(3) Uani 1 1 d . . .
H27 H 1.0899 0.6415 0.7628 0.097 Uiso 1 1 calc R . .
C54 C 0.1859(11) 0.4899(10) 0.9708(8) 0.099(3) Uani 1 1 d . . .
H54 H 0.1125 0.5521 0.9830 0.118 Uiso 1 1 calc R . .
C46 C 0.4944(8) 0.1765(8) 0.7649(6) 0.074(2) Uani 1 1 d . . .
H46 H 0.4472 0.2539 0.7521 0.089 Uiso 1 1 calc R . .
C52 C 0.3006(8) 0.2920(7) 0.9686(7) 0.076(2) Uani 1 1 d . . .
H52 H 0.3039 0.2198 0.9791 0.092 Uiso 1 1 calc R . .
C26 C 1.2105(10) 0.4827(8) 0.7221(7) 0.091(3) Uani 1 1 d . . .
H26 H 1.2627 0.4655 0.7581 0.109 Uiso 1 1 calc R . .
C50 C 0.6136(9) 0.0165(8) 0.8616(7) 0.084(3) Uani 1 1 d . . .
H50 H 0.6447 -0.0136 0.9160 0.101 Uiso 1 1 calc R . .
C47 C 0.5212(9) 0.1012(9) 0.7020(7) 0.086(3) Uani 1 1 d . . .
H47 H 0.4883 0.1305 0.6486 0.103 Uiso 1 1 calc R . .
C48 C 0.5873(9) -0.0041(11) 0.7135(9) 0.097(3) Uani 1 1 d . . .
H48 H 0.6016 -0.0495 0.6691 0.116 Uiso 1 1 calc R . .
C49 C 0.6396(10) -0.0534(9) 0.7930(9) 0.099(3) Uani 1 1 d . . .
H49 H 0.6902 -0.1306 0.8003 0.119 Uiso 1 1 calc R . .
C53 C 0.1984(8) 0.3770(10) 0.9906(8) 0.091(3) Uani 1 1 d . . .
H53 H 0.1316 0.3635 1.0202 0.109 Uiso 1 1 calc R . .


_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
N2 C23 1.380(7) . ?
N2 C15 1.397(7) . ?
N2 C30 1.429(7) . ?
N1 C15 1.326(7) . ?
N1 C16 1.391(7) . ?
N3 C37 1.135(9) . ?
N4 C51 1.416(9) . ?
N4 C44 1.428(9) . ?
N4 C45 1.432(9) . ?
C15 C14 1.446(8) . ?
C30 C33 1.371(9) . ?
C30 C31 1.380(9) . ?
C14 C1 1.398(9) . ?
C14 C13 1.428(9) . ?
C1 C2 1.418(10) . ?
C1 C6 1.449(9) . ?
C16 C23 1.363(8) . ?
C16 C17 1.463(8) . ?
C13 C12 1.412(10) . ?
C13 C8 1.429(9) . ?
C31 C32 1.397(8) . ?
C31 H31 0.9300 . ?
C33 C34 1.383(9) . ?
C33 H33 0.9300 . ?
C24 C25 1.373(9) . ?
C24 C29 1.381(9) . ?
C24 C23 1.495(8) . ?
C35 C32 1.363(9) . ?
C35 C34 1.409(9) . ?
C35 C36 1.503(8) . ?
C17 C22 1.395(9) . ?
C17 C18 1.402(9) . ?
C34 H34 0.9300 . ?
C8 C7 1.356(10) . ?
C8 C9 1.443(10) . ?
C6 C7 1.378(10) . ?
C6 C5 1.430(10) . ?
C32 H32 0.9300 . ?
C36 C38 1.302(10) . ?
C36 C37 1.452(9) . ?
C7 H7 0.9300 . ?
C22 C21 1.394(9) . ?
C22 H22 0.9300 . ?
C40 C41 1.383(10) . ?
C40 C39 1.398(9) . ?
C40 H40 0.9300 . ?
C38 C39 1.482(10) . ?
C38 H38 0.9300 . ?
C39 C42 1.397(10) . ?
C12 C11 1.321(11) . ?
C12 H12 0.9300 . ?
C3 C2 1.359(10) . ?
C3 C4 1.409(13) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C9 C10 1.364(11) . ?
C9 H9 0.9300 . ?
C18 C19 1.416(10) . ?
C18 H18 0.9300 . ?
C11 C10 1.431(12) . ?
C11 H11 0.9300 . ?
C41 C44 1.385(10) . ?
C41 H41 0.9300 . ?
C44 C43 1.377(10) . ?
C10 H10 0.9300 . ?
C20 C19 1.354(11) . ?
C20 C21 1.405(11) . ?
C20 H20 0.9300 . ?
C42 C43 1.364(11) . ?
C42 H42 0.9300 . ?
C29 C28 1.373(11) . ?
C29 H29 0.9300 . ?
C5 C4 1.376(13) . ?
C5 H5 0.9300 . ?
C51 C56 1.358(10) . ?
C51 C52 1.398(11) . ?
C43 H43 0.9300 . ?
C21 H21 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C45 C46 1.353(11) . ?
C45 C50 1.419(11) . ?
C56 C55 1.362(11) . ?
C56 H56 0.9300 . ?
C28 C27 1.371(13) . ?
C28 H28 0.9300 . ?
C25 C26 1.345(11) . ?
C25 H25 0.9300 . ?
C55 C54 1.382(15) . ?
C55 H55 0.9300 . ?
C27 C26 1.428(13) . ?
C27 H27 0.9300 . ?
C54 C53 1.413(15) . ?
C54 H54 0.9300 . ?
C46 C47 1.403(11) . ?
C46 H46 0.9300 . ?
C52 C53 1.292(12) . ?
C52 H52 0.9300 . ?
C26 H26 0.9300 . ?
C50 C49 1.416(12) . ?
C50 H50 0.9300 . ?
C47 C48 1.262(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.408(16) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C53 H53 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
C23 N2 C15 107.6(4) . . ?
C23 N2 C30 126.8(5) . . ?
C15 N2 C30 125.3(5) . . ?
C15 N1 C16 107.2(5) . . ?
C51 N4 C44 119.3(6) . . ?
C51 N4 C45 119.4(6) . . ?
C44 N4 C45 121.1(6) . . ?
N1 C15 N2 109.1(5) . . ?
N1 C15 C14 128.4(5) . . ?
N2 C15 C14 122.4(5) . . ?
C33 C30 C31 120.4(5) . . ?
C33 C30 N2 121.0(5) . . ?
C31 C30 N2 118.6(5) . . ?
C1 C14 C13 120.1(6) . . ?
C1 C14 C15 121.5(6) . . ?
C13 C14 C15 118.3(6) . . ?
C14 C1 C2 122.8(6) . . ?
C14 C1 C6 119.5(6) . . ?
C2 C1 C6 117.8(6) . . ?
C23 C16 N1 109.6(5) . . ?
C23 C16 C17 131.4(5) . . ?
N1 C16 C17 118.9(5) . . ?
C12 C13 C14 123.1(6) . . ?
C12 C13 C8 118.3(6) . . ?
C14 C13 C8 118.5(6) . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C30 C33 C34 120.7(6) . . ?
C30 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C25 C24 C29 119.3(6) . . ?
C25 C24 C23 119.7(6) . . ?
C29 C24 C23 120.7(6) . . ?
C16 C23 N2 106.4(5) . . ?
C16 C23 C24 135.0(5) . . ?
N2 C23 C24 118.6(5) . . ?
C32 C35 C34 119.8(5) . . ?
C32 C35 C36 120.6(6) . . ?
C34 C35 C36 119.6(5) . . ?
C22 C17 C18 118.5(6) . . ?
C22 C17 C16 123.1(5) . . ?
C18 C17 C16 118.4(6) . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C7 C8 C13 120.2(6) . . ?
C7 C8 C9 121.9(6) . . ?
C13 C8 C9 117.9(6) . . ?
C7 C6 C5 123.1(6) . . ?
C7 C6 C1 118.5(6) . . ?
C5 C6 C1 118.2(6) . . ?
C35 C32 C31 120.5(6) . . ?
C35 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C36 C37 118.7(6) . . ?
C38 C36 C35 127.1(6) . . ?
C37 C36 C35 114.0(6) . . ?
C8 C7 C6 123.0(6) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C21 C22 C17 121.8(6) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C36 C38 C39 130.0(6) . . ?
C36 C38 H38 115.0 . . ?
C39 C38 H38 115.0 . . ?
C42 C39 C40 116.4(6) . . ?
C42 C39 C38 119.0(6) . . ?
C40 C39 C38 124.6(6) . . ?
C11 C12 C13 121.9(7) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C2 C1 122.0(7) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N3 C37 C36 176.9(8) . . ?
C17 C18 C19 118.5(7) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C12 C11 C10 122.1(7) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C40 C41 C44 120.3(6) . . ?
C40 C41 H41 119.8 . . ?
C44 C41 H41 119.8 . . ?
C43 C44 C41 118.5(6) . . ?
C43 C44 N4 119.7(7) . . ?
C41 C44 N4 121.8(6) . . ?
C9 C10 C11 118.0(7) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C43 C42 C39 121.9(7) . . ?
C43 C42 H42 119.0 . . ?
C39 C42 H42 119.0 . . ?
C28 C29 C24 118.9(7) . . ?
C28 C29 H29 120.5 . . ?
C24 C29 H29 120.5 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C56 C51 C52 116.4(7) . . ?
C56 C51 N4 122.2(7) . . ?
C52 C51 N4 121.3(7) . . ?
C42 C43 C44 121.1(7) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C22 C21 C20 119.5(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C19 C18 122.8(7) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C46 C45 C50 120.2(7) . . ?
C46 C45 N4 121.2(7) . . ?
C50 C45 N4 118.5(7) . . ?
C51 C56 C55 121.2(8) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C27 C28 C29 122.0(8) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C26 C25 C24 123.1(8) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C56 C55 C54 122.1(9) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C28 C27 C26 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C55 C54 C53 115.4(9) . . ?
C55 C54 H54 122.3 . . ?
C53 C54 H54 122.3 . . ?
C45 C46 C47 118.6(8) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C53 C52 C51 123.3(8) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C25 C26 C27 118.0(8) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C49 C50 C45 117.9(9) . . ?
C49 C50 H50 121.1 . . ?
C45 C50 H50 121.1 . . ?
C48 C47 C46 123.9(9) . . ?
C48 C47 H47 118.1 . . ?
C46 C47 H47 118.1 . . ?
C47 C48 C49 120.7(8) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 118.7(9) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C52 C53 C54 121.5(9) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?

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
C16 N1 C15 N2 -0.7(6) . . . . ?
C16 N1 C15 C14 174.8(6) . . . . ?
C23 N2 C15 N1 1.1(6) . . . . ?
C30 N2 C15 N1 175.8(5) . . . . ?
C23 N2 C15 C14 -174.8(6) . . . . ?
C30 N2 C15 C14 -0.1(9) . . . . ?
C23 N2 C30 C33 -115.5(7) . . . . ?
C15 N2 C30 C33 70.9(8) . . . . ?
C23 N2 C30 C31 64.9(8) . . . . ?
C15 N2 C30 C31 -108.8(7) . . . . ?
N1 C15 C14 C1 91.9(8) . . . . ?
N2 C15 C14 C1 -93.1(7) . . . . ?
N1 C15 C14 C13 -90.1(8) . . . . ?
N2 C15 C14 C13 84.9(7) . . . . ?
C13 C14 C1 C2 180.0(5) . . . . ?
C15 C14 C1 C2 -2.1(9) . . . . ?
C13 C14 C1 C6 0.9(8) . . . . ?
C15 C14 C1 C6 178.9(5) . . . . ?
C15 N1 C16 C23 0.1(7) . . . . ?
C15 N1 C16 C17 178.7(5) . . . . ?
C1 C14 C13 C12 -180.0(5) . . . . ?
C15 C14 C13 C12 2.0(9) . . . . ?
C1 C14 C13 C8 0.0(8) . . . . ?
C15 C14 C13 C8 -178.1(5) . . . . ?
C33 C30 C31 C32 -0.2(10) . . . . ?
N2 C30 C31 C32 179.4(5) . . . . ?
C31 C30 C33 C34 0.5(10) . . . . ?
N2 C30 C33 C34 -179.2(6) . . . . ?
N1 C16 C23 N2 0.6(6) . . . . ?
C17 C16 C23 N2 -177.8(6) . . . . ?
N1 C16 C23 C24 -179.3(6) . . . . ?
C17 C16 C23 C24 2.3(11) . . . . ?
C15 N2 C23 C16 -1.0(6) . . . . ?
C30 N2 C23 C16 -175.6(5) . . . . ?
C15 N2 C23 C24 178.9(5) . . . . ?
C30 N2 C23 C24 4.4(8) . . . . ?
C25 C24 C23 C16 -113.6(9) . . . . ?
C29 C24 C23 C16 72.1(9) . . . . ?
C25 C24 C23 N2 66.5(8) . . . . ?
C29 C24 C23 N2 -107.8(7) . . . . ?
C23 C16 C17 C22 7.0(10) . . . . ?
N1 C16 C17 C22 -171.3(6) . . . . ?
C23 C16 C17 C18 -172.8(7) . . . . ?
N1 C16 C17 C18 8.9(8) . . . . ?
C30 C33 C34 C35 1.3(10) . . . . ?
C32 C35 C34 C33 -3.4(10) . . . . ?
C36 C35 C34 C33 176.8(6) . . . . ?
C12 C13 C8 C7 179.9(6) . . . . ?
C14 C13 C8 C7 0.0(9) . . . . ?
C12 C13 C8 C9 0.3(8) . . . . ?
C14 C13 C8 C9 -179.6(5) . . . . ?
C14 C1 C6 C7 -1.8(9) . . . . ?
C2 C1 C6 C7 179.1(6) . . . . ?
C14 C1 C6 C5 -178.0(6) . . . . ?
C2 C1 C6 C5 2.9(9) . . . . ?
C34 C35 C32 C31 3.7(10) . . . . ?
C36 C35 C32 C31 -176.6(6) . . . . ?
C30 C31 C32 C35 -1.9(10) . . . . ?
C32 C35 C36 C38 47.9(10) . . . . ?
C34 C35 C36 C38 -132.4(8) . . . . ?
C32 C35 C36 C37 -126.6(7) . . . . ?
C34 C35 C36 C37 53.1(8) . . . . ?
C13 C8 C7 C6 -0.9(10) . . . . ?
C9 C8 C7 C6 178.7(6) . . . . ?
C5 C6 C7 C8 177.9(6) . . . . ?
C1 C6 C7 C8 1.8(10) . . . . ?
C18 C17 C22 C21 0.0(10) . . . . ?
C16 C17 C22 C21 -179.8(6) . . . . ?
C37 C36 C38 C39 -178.5(7) . . . . ?
C35 C36 C38 C39 7.2(12) . . . . ?
C41 C40 C39 C42 3.0(11) . . . . ?
C41 C40 C39 C38 -176.8(6) . . . . ?
C36 C38 C39 C42 -156.0(8) . . . . ?
C36 C38 C39 C40 23.8(12) . . . . ?
C14 C13 C12 C11 176.7(6) . . . . ?
C8 C13 C12 C11 -3.3(10) . . . . ?
C4 C3 C2 C1 1.6(12) . . . . ?
C14 C1 C2 C3 178.1(6) . . . . ?
C6 C1 C2 C3 -2.9(10) . . . . ?
C7 C8 C9 C10 -176.7(6) . . . . ?
C13 C8 C9 C10 2.9(10) . . . . ?
C38 C36 C37 N3 -119(14) . . . . ?
C35 C36 C37 N3 56(14) . . . . ?
C22 C17 C18 C19 -0.6(10) . . . . ?
C16 C17 C18 C19 179.2(6) . . . . ?
C13 C12 C11 C10 3.0(11) . . . . ?
C39 C40 C41 C44 -0.7(11) . . . . ?
C40 C41 C44 C43 -2.4(11) . . . . ?
C40 C41 C44 N4 176.9(7) . . . . ?
C51 N4 C44 C43 38.1(11) . . . . ?
C45 N4 C44 C43 -147.3(8) . . . . ?
C51 N4 C44 C41 -141.2(8) . . . . ?
C45 N4 C44 C41 33.4(11) . . . . ?
C8 C9 C10 C11 -3.3(11) . . . . ?
C12 C11 C10 C9 0.3(11) . . . . ?
C40 C39 C42 C43 -2.3(12) . . . . ?
C38 C39 C42 C43 177.5(7) . . . . ?
C25 C24 C29 C28 -2.0(11) . . . . ?
C23 C24 C29 C28 172.3(7) . . . . ?
C7 C6 C5 C4 -177.9(7) . . . . ?
C1 C6 C5 C4 -1.8(11) . . . . ?
C44 N4 C51 C56 52.3(10) . . . . ?
C45 N4 C51 C56 -122.4(8) . . . . ?
C44 N4 C51 C52 -128.2(9) . . . . ?
C45 N4 C51 C52 57.1(11) . . . . ?
C39 C42 C43 C44 -0.7(13) . . . . ?
C41 C44 C43 C42 3.1(13) . . . . ?
N4 C44 C43 C42 -176.2(8) . . . . ?
C17 C22 C21 C20 0.3(11) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C6 C5 C4 C3 0.5(13) . . . . ?
C2 C3 C4 C5 -0.4(13) . . . . ?
C21 C20 C19 C18 -0.8(12) . . . . ?
C17 C18 C19 C20 1.1(12) . . . . ?
C51 N4 C45 C46 35.6(12) . . . . ?
C44 N4 C45 C46 -139.1(9) . . . . ?
C51 N4 C45 C50 -148.2(8) . . . . ?
C44 N4 C45 C50 37.2(11) . . . . ?
C52 C51 C56 C55 0.8(11) . . . . ?
N4 C51 C56 C55 -179.7(7) . . . . ?
C24 C29 C28 C27 2.9(13) . . . . ?
C29 C24 C25 C26 -1.3(13) . . . . ?
C23 C24 C25 C26 -175.6(8) . . . . ?
C51 C56 C55 C54 -0.5(12) . . . . ?
C29 C28 C27 C26 -0.5(14) . . . . ?
C56 C55 C54 C53 1.7(13) . . . . ?
C50 C45 C46 C47 2.1(13) . . . . ?
N4 C45 C46 C47 178.3(7) . . . . ?
C56 C51 C52 C53 -2.7(14) . . . . ?
N4 C51 C52 C53 177.8(9) . . . . ?
C24 C25 C26 C27 3.6(15) . . . . ?
C28 C27 C26 C25 -2.7(14) . . . . ?
C46 C45 C50 C49 -0.2(13) . . . . ?
N4 C45 C50 C49 -176.4(8) . . . . ?
C45 C46 C47 C48 -2.1(15) . . . . ?
C46 C47 C48 C49 0.0(17) . . . . ?
C47 C48 C49 C50 2.0(16) . . . . ?
C45 C50 C49 C48 -1.9(15) . . . . ?
C51 C52 C53 C54 4.2(16) . . . . ?
C55 C54 C53 C52 -3.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         5.379
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.194
