 
data_bper2TCNQ-100K
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             (benzo[ghi]perylene)2TCNQ
_chemical_formula_moiety          '(C22 H12), (C12 H4 N4)'
_chemical_formula_sum 
 'C56 H28 N4' 
_chemical_formula_weight          756.87 
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 
_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                    7.1246(8) 
_cell_length_b                    12.3495(14) 
_cell_length_c                    21.257(3) 
_cell_angle_alpha                 78.598(2) 
_cell_angle_beta                  80.637(2) 
_cell_angle_gamma                 80.207(2) 
_cell_volume                      1790.4(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used    3082
_cell_measurement_theta_min        2.37
_cell_measurement_theta_max       28.03
 
_exptl_crystal_description        'thick plate'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.404 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              784 
_exptl_absorpt_coefficient_mu     0.083 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.9837 
_exptl_absorpt_correction_T_max   0.9942 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  8.333
_diffrn_reflns_number             16922 
_diffrn_reflns_av_R_equivalents   0.0748 
_diffrn_reflns_av_sigmaI/netI     0.1143 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          1.70 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              6295 
_reflns_number_gt                 3197 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0757P)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     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6295 
_refine_ls_number_parameters      541 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1563 
_refine_ls_R_factor_gt            0.0783 
_refine_ls_wR_factor_ref          0.1755 
_refine_ls_wR_factor_gt           0.1543 
_refine_ls_goodness_of_fit_ref    1.003 
_refine_ls_restrained_S_all       1.003 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.7540(5) 0.1065(3) 0.33586(17) 0.0209(9) Uani 1 1 d . . . 
H1 H 0.8236 0.0495 0.3153 0.025 Uiso 1 1 calc R . . 
C2 C 0.7231(5) 0.0904(3) 0.40326(17) 0.0245(10) Uani 1 1 d . . . 
H2 H 0.7724 0.0230 0.4271 0.029 Uiso 1 1 calc R . . 
C3 C 0.6203(5) 0.1731(3) 0.43504(18) 0.0249(10) Uani 1 1 d . . . 
H3 H 0.5998 0.1611 0.4801 0.030 Uiso 1 1 calc R . . 
C4 C 0.5468(5) 0.2749(3) 0.39984(17) 0.0205(9) Uani 1 1 d . . . 
C5 C 0.4400(5) 0.3639(4) 0.43168(19) 0.0271(10) Uani 1 1 d . . . 
H5 H 0.4204 0.3533 0.4767 0.033 Uiso 1 1 calc R . . 
C6 C 0.3687(5) 0.4610(4) 0.39786(18) 0.0263(10) Uani 1 1 d . . . 
H6 H 0.3000 0.5164 0.4198 0.032 Uiso 1 1 calc R . . 
C7 C 0.3955(5) 0.4816(3) 0.32868(18) 0.0219(9) Uani 1 1 d . . . 
C8 C 0.3223(6) 0.5838(3) 0.2926(2) 0.0290(11) Uani 1 1 d . . . 
H8 H 0.2541 0.6400 0.3142 0.035 Uiso 1 1 calc R . . 
C9 C 0.3498(5) 0.6019(3) 0.2265(2) 0.0274(10) Uani 1 1 d . . . 
H9 H 0.2982 0.6698 0.2037 0.033 Uiso 1 1 calc R . . 
C10 C 0.4553(5) 0.5193(3) 0.19200(18) 0.0192(9) Uani 1 1 d . . . 
C11 C 0.4905(5) 0.5385(3) 0.12257(18) 0.0234(10) Uani 1 1 d . . . 
H11 H 0.4418 0.6066 0.0993 0.028 Uiso 1 1 calc R . . 
C12 C 0.5939(5) 0.4585(3) 0.09040(18) 0.0215(9) Uani 1 1 d . . . 
H12 H 0.6142 0.4729 0.0454 0.026 Uiso 1 1 calc R . . 
C13 C 0.6719(5) 0.3532(3) 0.12398(17) 0.0159(9) Uani 1 1 d . . . 
C14 C 0.7806(5) 0.2704(3) 0.09179(17) 0.0198(9) Uani 1 1 d . . . 
H14 H 0.8033 0.2837 0.0468 0.024 Uiso 1 1 calc R . . 
C15 C 0.8544(5) 0.1701(3) 0.12527(17) 0.0196(9) Uani 1 1 d . . . 
H15 H 0.9266 0.1161 0.1028 0.024 Uiso 1 1 calc R . . 
C16 C 0.8227(5) 0.1481(3) 0.19219(17) 0.0180(9) Uani 1 1 d . . . 
H16 H 0.8733 0.0792 0.2141 0.022 Uiso 1 1 calc R . . 
C17 C 0.7164(5) 0.2271(3) 0.22741(17) 0.0146(8) Uani 1 1 d . . . 
C18 C 0.6825(5) 0.2067(3) 0.29859(17) 0.0166(9) Uani 1 1 d . . . 
C19 C 0.5762(5) 0.2929(3) 0.33094(17) 0.0180(9) Uani 1 1 d . . . 
C20 C 0.5006(5) 0.3972(3) 0.29533(18) 0.0171(9) Uani 1 1 d . . . 
C21 C 0.5307(5) 0.4166(3) 0.22658(17) 0.0154(9) Uani 1 1 d . . . 
C22 C 0.6391(5) 0.3314(3) 0.19288(17) 0.0158(9) Uani 1 1 d . . . 
C23 C -0.2670(6) 0.7232(3) 0.30849(19) 0.0276(10) Uani 1 1 d . . . 
H23 H -0.3553 0.6950 0.2906 0.033 Uiso 1 1 calc R . . 
C24 C -0.2753(6) 0.7064(4) 0.37505(19) 0.0330(11) Uani 1 1 d . . . 
H24 H -0.3671 0.6664 0.4012 0.040 Uiso 1 1 calc R . . 
C25 C -0.1481(6) 0.7486(4) 0.40274(19) 0.0325(11) Uani 1 1 d . . . 
H25 H -0.1556 0.7373 0.4476 0.039 Uiso 1 1 calc R . . 
C26 C -0.0083(6) 0.8080(3) 0.36456(17) 0.0218(9) Uani 1 1 d . . . 
C27 C 0.1293(6) 0.8505(3) 0.39160(19) 0.0269(10) Uani 1 1 d . . . 
H27 H 0.1217 0.8416 0.4364 0.032 Uiso 1 1 calc R . . 
C28 C 0.2692(6) 0.9030(3) 0.35422(18) 0.0247(10) Uani 1 1 d . . . 
H28 H 0.3570 0.9290 0.3734 0.030 Uiso 1 1 calc R . . 
C29 C 0.2845(5) 0.9192(3) 0.28532(18) 0.0199(9) Uani 1 1 d . . . 
C30 C 0.4343(5) 0.9723(3) 0.24476(18) 0.0240(10) Uani 1 1 d . . . 
H30 H 0.5238 0.9979 0.2635 0.029 Uiso 1 1 calc R . . 
C31 C 0.4490(5) 0.9863(3) 0.17851(18) 0.0235(10) Uani 1 1 d . . . 
H31 H 0.5482 1.0211 0.1530 0.028 Uiso 1 1 calc R . . 
C32 C 0.3156(5) 0.9487(3) 0.14875(17) 0.0206(9) Uani 1 1 d . . . 
C33 C 0.3316(6) 0.9603(3) 0.08001(18) 0.0255(10) Uani 1 1 d . . . 
H33 H 0.4310 0.9945 0.0542 0.031 Uiso 1 1 calc R . . 
C34 C 0.2054(5) 0.9224(3) 0.05172(18) 0.0221(10) Uani 1 1 d . . . 
H34 H 0.2201 0.9310 0.0068 0.027 Uiso 1 1 calc R . . 
C35 C 0.0493(5) 0.8694(3) 0.08899(17) 0.0202(9) Uani 1 1 d . . . 
C36 C -0.0837(6) 0.8316(3) 0.06108(18) 0.0226(10) Uani 1 1 d . . . 
H36 H -0.0743 0.8422 0.0162 0.027 Uiso 1 1 calc R . . 
C37 C -0.2302(6) 0.7785(3) 0.09834(18) 0.0238(10) Uani 1 1 d . . . 
H37 H -0.3192 0.7543 0.0787 0.029 Uiso 1 1 calc R . . 
C38 C -0.2437(5) 0.7615(3) 0.16501(18) 0.0226(10) Uani 1 1 d . . . 
H38 H -0.3410 0.7239 0.1897 0.027 Uiso 1 1 calc R . . 
C39 C -0.1176(5) 0.7983(3) 0.19652(17) 0.0185(9) Uani 1 1 d . . . 
C40 C -0.1294(5) 0.7814(3) 0.26725(18) 0.0191(9) Uani 1 1 d . . . 
C41 C 0.0018(5) 0.8238(3) 0.29580(17) 0.0186(9) Uani 1 1 d . . . 
C42 C 0.1514(5) 0.8806(3) 0.25624(17) 0.0180(9) Uani 1 1 d . . . 
C43 C 0.1661(5) 0.8950(3) 0.18710(17) 0.0179(9) Uani 1 1 d . . . 
C44 C 0.0316(5) 0.8542(3) 0.15793(17) 0.0166(9) Uani 1 1 d . . . 
C45 C 0.0640(5) 0.3080(3) 0.32583(17) 0.0158(9) Uani 1 1 d . . . 
C46 C -0.0116(5) 0.4134(3) 0.29069(17) 0.0177(9) Uani 1 1 d . . . 
H46 H -0.0800 0.4680 0.3134 0.021 Uiso 1 1 calc R . . 
C47 C 0.0142(5) 0.4352(3) 0.22532(17) 0.0170(9) Uani 1 1 d . . . 
H47 H -0.0373 0.5041 0.2036 0.020 Uiso 1 1 calc R . . 
C48 C 0.1214(5) 0.3521(3) 0.18870(17) 0.0162(9) Uani 1 1 d . . . 
C49 C 0.1946(5) 0.2463(3) 0.22418(17) 0.0174(9) Uani 1 1 d . . . 
H49 H 0.2617 0.1910 0.2018 0.021 Uiso 1 1 calc R . . 
C50 C 0.1679(5) 0.2256(3) 0.28909(17) 0.0167(9) Uani 1 1 d . . . 
H50 H 0.2179 0.1564 0.3108 0.020 Uiso 1 1 calc R . . 
C51 C 0.0377(5) 0.2861(3) 0.39265(17) 0.0168(9) Uani 1 1 d . . . 
C52 C -0.0662(6) 0.3654(3) 0.43106(18) 0.0225(10) Uani 1 1 d . . . 
C53 C 0.1158(5) 0.1813(4) 0.42798(17) 0.0199(9) Uani 1 1 d . . . 
C54 C 0.1529(5) 0.3745(3) 0.12175(16) 0.0157(9) Uani 1 1 d . . . 
C55 C 0.0862(5) 0.4802(3) 0.08507(17) 0.0184(9) Uani 1 1 d . . . 
C56 C 0.2622(5) 0.2945(3) 0.08434(18) 0.0181(9) Uani 1 1 d . . . 
N1 N -0.1496(5) 0.4298(3) 0.46181(15) 0.0304(9) Uani 1 1 d . . . 
N2 N 0.1802(5) 0.0977(3) 0.45685(15) 0.0265(8) Uani 1 1 d . . . 
N3 N 0.0366(5) 0.5642(3) 0.05402(15) 0.0266(8) Uani 1 1 d . . . 
N4 N 0.3508(5) 0.2326(3) 0.05343(15) 0.0254(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 
C1 C2 1.393(5) . ? 
C1 C18 1.395(5) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.375(5) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.395(5) . ? 
C3 H3 0.9300 . ? 
C4 C19 1.423(5) . ? 
C4 C5 1.445(5) . ? 
C5 C6 1.335(5) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.429(5) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.406(5) . ? 
C7 C20 1.416(5) . ? 
C8 C9 1.367(5) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.413(5) . ? 
C9 H9 0.9300 . ? 
C10 C21 1.402(5) . ? 
C10 C11 1.435(5) . ? 
C11 C12 1.357(5) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.424(5) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.396(5) . ? 
C13 C22 1.423(5) . ? 
C14 C15 1.367(5) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.383(5) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.392(5) . ? 
C16 H16 0.9300 . ? 
C17 C22 1.421(5) . ? 
C17 C18 1.470(5) . ? 
C18 C19 1.424(5) . ? 
C19 C20 1.426(5) . ? 
C20 C21 1.420(5) . ? 
C21 C22 1.434(5) . ? 
C23 C24 1.382(5) . ? 
C23 C40 1.399(5) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.376(5) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.393(5) . ? 
C25 H25 0.9300 . ? 
C26 C41 1.427(5) . ? 
C26 C27 1.430(5) . ? 
C27 C28 1.343(5) . ? 
C27 H27 0.9300 . ? 
C28 C29 1.427(5) . ? 
C28 H28 0.9300 . ? 
C29 C42 1.403(5) . ? 
C29 C30 1.424(5) . ? 
C30 C31 1.373(5) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.407(5) . ? 
C31 H31 0.9300 . ? 
C32 C43 1.408(5) . ? 
C32 C33 1.427(5) . ? 
C33 C34 1.349(5) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.431(5) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.383(5) . ? 
C35 C44 1.428(5) . ? 
C36 C37 1.380(5) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.381(5) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.385(5) . ? 
C38 H38 0.9300 . ? 
C39 C44 1.422(5) . ? 
C39 C40 1.467(5) . ? 
C40 C41 1.412(5) . ? 
C41 C42 1.436(5) . ? 
C42 C43 1.434(5) . ? 
C43 C44 1.427(5) . ? 
C45 C51 1.380(5) . ? 
C45 C46 1.432(5) . ? 
C45 C50 1.436(5) . ? 
C46 C47 1.350(5) . ? 
C46 H46 0.9300 . ? 
C47 C48 1.448(5) . ? 
C47 H47 0.9300 . ? 
C48 C54 1.383(5) . ? 
C48 C49 1.434(5) . ? 
C49 C50 1.341(5) . ? 
C49 H49 0.9300 . ? 
C50 H50 0.9300 . ? 
C51 C52 1.430(5) . ? 
C51 C53 1.433(5) . ? 
C52 N1 1.155(4) . ? 
C53 N2 1.155(5) . ? 
C54 C55 1.430(5) . ? 
C54 C56 1.436(5) . ? 
C55 N3 1.147(5) . ? 
C56 N4 1.147(4) . ? 
 
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 
C2 C1 C18 121.2(4) . . ? 
C2 C1 H1 119.4 . . ? 
C18 C1 H1 119.4 . . ? 
C3 C2 C1 120.8(4) . . ? 
C3 C2 H2 119.6 . . ? 
C1 C2 H2 119.6 . . ? 
C2 C3 C4 120.1(4) . . ? 
C2 C3 H3 120.0 . . ? 
C4 C3 H3 120.0 . . ? 
C3 C4 C19 120.0(4) . . ? 
C3 C4 C5 121.5(3) . . ? 
C19 C4 C5 118.4(4) . . ? 
C6 C5 C4 121.4(4) . . ? 
C6 C5 H5 119.3 . . ? 
C4 C5 H5 119.3 . . ? 
C5 C6 C7 121.5(4) . . ? 
C5 C6 H6 119.3 . . ? 
C7 C6 H6 119.3 . . ? 
C8 C7 C20 118.9(4) . . ? 
C8 C7 C6 121.9(4) . . ? 
C20 C7 C6 119.1(4) . . ? 
C9 C8 C7 121.0(4) . . ? 
C9 C8 H8 119.5 . . ? 
C7 C8 H8 119.5 . . ? 
C8 C9 C10 121.2(4) . . ? 
C8 C9 H9 119.4 . . ? 
C10 C9 H9 119.4 . . ? 
C21 C10 C9 119.1(4) . . ? 
C21 C10 C11 119.1(3) . . ? 
C9 C10 C11 121.8(4) . . ? 
C12 C11 C10 120.9(4) . . ? 
C12 C11 H11 119.6 . . ? 
C10 C11 H11 119.6 . . ? 
C11 C12 C13 121.5(4) . . ? 
C11 C12 H12 119.2 . . ? 
C13 C12 H12 119.2 . . ? 
C14 C13 C22 118.6(3) . . ? 
C14 C13 C12 122.4(3) . . ? 
C22 C13 C12 119.0(3) . . ? 
C15 C14 C13 121.2(3) . . ? 
C15 C14 H14 119.4 . . ? 
C13 C14 H14 119.4 . . ? 
C14 C15 C16 120.6(4) . . ? 
C14 C15 H15 119.7 . . ? 
C16 C15 H15 119.7 . . ? 
C15 C16 C17 121.3(4) . . ? 
C15 C16 H16 119.3 . . ? 
C17 C16 H16 119.3 . . ? 
C16 C17 C22 118.3(3) . . ? 
C16 C17 C18 122.5(3) . . ? 
C22 C17 C18 119.1(3) . . ? 
C1 C18 C19 118.5(3) . . ? 
C1 C18 C17 122.5(3) . . ? 
C19 C18 C17 119.0(3) . . ? 
C4 C19 C18 119.4(4) . . ? 
C4 C19 C20 119.7(4) . . ? 
C18 C19 C20 121.0(3) . . ? 
C7 C20 C21 120.0(4) . . ? 
C7 C20 C19 119.8(3) . . ? 
C21 C20 C19 120.2(3) . . ? 
C10 C21 C20 119.8(3) . . ? 
C10 C21 C22 120.3(3) . . ? 
C20 C21 C22 119.9(3) . . ? 
C17 C22 C13 120.0(3) . . ? 
C17 C22 C21 120.8(3) . . ? 
C13 C22 C21 119.2(3) . . ? 
C24 C23 C40 121.8(4) . . ? 
C24 C23 H23 119.1 . . ? 
C40 C23 H23 119.1 . . ? 
C25 C24 C23 120.3(4) . . ? 
C25 C24 H24 119.9 . . ? 
C23 C24 H24 119.9 . . ? 
C24 C25 C26 121.0(4) . . ? 
C24 C25 H25 119.5 . . ? 
C26 C25 H25 119.5 . . ? 
C25 C26 C41 118.7(4) . . ? 
C25 C26 C27 122.5(4) . . ? 
C41 C26 C27 118.8(4) . . ? 
C28 C27 C26 121.9(4) . . ? 
C28 C27 H27 119.0 . . ? 
C26 C27 H27 119.0 . . ? 
C27 C28 C29 120.7(4) . . ? 
C27 C28 H28 119.7 . . ? 
C29 C28 H28 119.7 . . ? 
C42 C29 C30 118.6(3) . . ? 
C42 C29 C28 119.8(4) . . ? 
C30 C29 C28 121.6(4) . . ? 
C31 C30 C29 121.1(4) . . ? 
C31 C30 H30 119.4 . . ? 
C29 C30 H30 119.4 . . ? 
C30 C31 C32 120.8(4) . . ? 
C30 C31 H31 119.6 . . ? 
C32 C31 H31 119.6 . . ? 
C31 C32 C43 119.9(3) . . ? 
C31 C32 C33 121.5(4) . . ? 
C43 C32 C33 118.6(4) . . ? 
C34 C33 C32 121.3(4) . . ? 
C34 C33 H33 119.4 . . ? 
C32 C33 H33 119.4 . . ? 
C33 C34 C35 121.8(4) . . ? 
C33 C34 H34 119.1 . . ? 
C35 C34 H34 119.1 . . ? 
C36 C35 C44 118.7(4) . . ? 
C36 C35 C34 122.8(4) . . ? 
C44 C35 C34 118.4(3) . . ? 
C37 C36 C35 121.5(4) . . ? 
C37 C36 H36 119.3 . . ? 
C35 C36 H36 119.3 . . ? 
C36 C37 C38 119.5(4) . . ? 
C36 C37 H37 120.2 . . ? 
C38 C37 H37 120.2 . . ? 
C37 C38 C39 122.4(4) . . ? 
C37 C38 H38 118.8 . . ? 
C39 C38 H38 118.8 . . ? 
C38 C39 C44 117.9(3) . . ? 
C38 C39 C40 123.3(4) . . ? 
C44 C39 C40 118.8(3) . . ? 
C23 C40 C41 117.8(4) . . ? 
C23 C40 C39 122.2(4) . . ? 
C41 C40 C39 120.0(3) . . ? 
C40 C41 C26 120.5(4) . . ? 
C40 C41 C42 120.6(3) . . ? 
C26 C41 C42 118.8(3) . . ? 
C29 C42 C43 120.4(4) . . ? 
C29 C42 C41 120.0(3) . . ? 
C43 C42 C41 119.5(3) . . ? 
C32 C43 C44 120.8(3) . . ? 
C32 C43 C42 119.1(3) . . ? 
C44 C43 C42 120.1(3) . . ? 
C39 C44 C43 120.9(3) . . ? 
C39 C44 C35 120.0(3) . . ? 
C43 C44 C35 119.1(3) . . ? 
C51 C45 C46 121.2(3) . . ? 
C51 C45 C50 121.1(3) . . ? 
C46 C45 C50 117.7(3) . . ? 
C47 C46 C45 121.4(4) . . ? 
C47 C46 H46 119.3 . . ? 
C45 C46 H46 119.3 . . ? 
C46 C47 C48 120.6(4) . . ? 
C46 C47 H47 119.7 . . ? 
C48 C47 H47 119.7 . . ? 
C54 C48 C49 121.2(3) . . ? 
C54 C48 C47 121.1(3) . . ? 
C49 C48 C47 117.8(3) . . ? 
C50 C49 C48 121.1(4) . . ? 
C50 C49 H49 119.4 . . ? 
C48 C49 H49 119.4 . . ? 
C49 C50 C45 121.5(4) . . ? 
C49 C50 H50 119.3 . . ? 
C45 C50 H50 119.3 . . ? 
C45 C51 C52 122.9(3) . . ? 
C45 C51 C53 121.4(3) . . ? 
C52 C51 C53 115.7(3) . . ? 
N1 C52 C51 179.6(5) . . ? 
N2 C53 C51 179.1(4) . . ? 
C48 C54 C55 122.5(3) . . ? 
C48 C54 C56 122.2(3) . . ? 
C55 C54 C56 115.3(3) . . ? 
N3 C55 C54 177.9(4) . . ? 
N4 C56 C54 178.5(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.314 
_refine_diff_density_min   -0.282 
_refine_diff_density_rms    0.057 
