 
data_bper3TCNQ-100K
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             (benzo[ghi]perylene)3TCNQ
_chemical_formula_moiety          '(C22 H12), (C12 H4 N4)'
_chemical_formula_sum 
 'C78 H40 N4' 
_chemical_formula_weight          1033.20 
 
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                    10.0725(14) 
_cell_length_b                    10.8786(15) 
_cell_length_c                    12.9332(18) 
_cell_angle_alpha                 113.110(2) 
_cell_angle_beta                  105.578(2) 
_cell_angle_gamma                 90.301(2) 
_cell_volume                      1245.7(3) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used    3670
_cell_measurement_theta_min        2.76
_cell_measurement_theta_max       28.07
 
_exptl_crystal_description        'rod'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.377 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              536 
_exptl_absorpt_coefficient_mu     0.080 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.9610 
_exptl_absorpt_correction_T_max   0.9968 
_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             13202 
_diffrn_reflns_av_R_equivalents   0.0299 
_diffrn_reflns_av_sigmaI/netI     0.0426 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.79 
_diffrn_reflns_theta_max          26.36 
_reflns_number_total              5057 
_reflns_number_gt                 3124 
_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)+(0.0603P)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          5057 
_refine_ls_number_parameters      469 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0914 
_refine_ls_R_factor_gt            0.0490 
_refine_ls_wR_factor_ref          0.1189 
_refine_ls_wR_factor_gt           0.1053 
_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 0.73119(17) -0.08386(19) 0.27129(16) 0.0336(4) Uani 1 1 d . . . 
H1 H 0.7646 -0.0350 0.3523 0.040 Uiso 1 1 calc R . . 
C2 C 0.69106(17) -0.22071(19) 0.22721(17) 0.0377(5) Uani 1 1 d . . . 
H2 H 0.6968 -0.2621 0.2787 0.045 Uiso 1 1 calc R . . 
C3 C 0.64291(16) -0.29620(18) 0.10822(17) 0.0340(4) Uani 1 1 d . . . 
H3 H 0.6161 -0.3882 0.0798 0.041 Uiso 1 1 calc R . . 
C4 C 0.63381(15) -0.23605(16) 0.02923(15) 0.0270(4) Uani 1 1 d . . . 
C5 C 0.58573(15) -0.31163(17) -0.09517(16) 0.0318(4) Uani 1 1 d . . . 
H5 H 0.5613 -0.4042 -0.1250 0.038 Uiso 1 1 calc R . . 
C6 C 0.57488(15) -0.25221(17) -0.17062(15) 0.0297(4) Uani 1 1 d . . . 
H6 H 0.5421 -0.3043 -0.2511 0.036 Uiso 1 1 calc R . . 
C7 C 0.61281(14) -0.11096(16) -0.12907(14) 0.0246(4) Uani 1 1 d . . . 
C8 C 0.60042(15) -0.04654(18) -0.20614(14) 0.0301(4) Uani 1 1 d . . . 
H8 H 0.5663 -0.0973 -0.2868 0.036 Uiso 1 1 calc R . . 
C9 C 0.63735(15) 0.08871(18) -0.16499(14) 0.0293(4) Uani 1 1 d . . . 
H9 H 0.6282 0.1283 -0.2181 0.035 Uiso 1 1 calc R . . 
C10 C 0.68912(15) 0.16960(16) -0.04336(14) 0.0246(4) Uani 1 1 d . . . 
C11 C 0.72935(15) 0.31118(17) 0.00146(15) 0.0297(4) Uani 1 1 d . . . 
H11 H 0.7225 0.3520 -0.0506 0.036 Uiso 1 1 calc R . . 
C12 C 0.77716(15) 0.38647(17) 0.11841(16) 0.0309(4) Uani 1 1 d . . . 
H12 H 0.8041 0.4782 0.1452 0.037 Uiso 1 1 calc R . . 
C13 C 0.78756(15) 0.32927(16) 0.20216(15) 0.0271(4) Uani 1 1 d . . . 
C14 C 0.83218(16) 0.40794(18) 0.32299(16) 0.0357(4) Uani 1 1 d . . . 
H14 H 0.8579 0.5001 0.3508 0.043 Uiso 1 1 calc R . . 
C15 C 0.83842(17) 0.35016(19) 0.40113(16) 0.0397(5) Uani 1 1 d . . . 
H15 H 0.8665 0.4038 0.4815 0.048 Uiso 1 1 calc R . . 
C16 C 0.80336(16) 0.21304(18) 0.36155(14) 0.0331(4) Uani 1 1 d . . . 
H16 H 0.8086 0.1762 0.4162 0.040 Uiso 1 1 calc R . . 
C17 C 0.76020(14) 0.12827(16) 0.24185(14) 0.0248(4) Uani 1 1 d . . . 
C18 C 0.72301(14) -0.01700(16) 0.19764(14) 0.0245(4) Uani 1 1 d . . . 
C19 C 0.67405(14) -0.09491(15) 0.07408(14) 0.0223(4) Uani 1 1 d . . . 
C20 C 0.66274(14) -0.03253(15) -0.00655(13) 0.0207(4) Uani 1 1 d . . . 
C21 C 0.70110(14) 0.10861(15) 0.03638(13) 0.0211(3) Uani 1 1 d . . . 
C22 C 0.75037(14) 0.18826(15) 0.16055(13) 0.0226(4) Uani 1 1 d . . . 
C31 C 0.4748(6) 0.6841(6) 0.4359(4) 0.0308(10) Uani 0.50 1 d P A -1 
H31 H 0.3914 0.6272 0.4014 0.037 Uiso 0.50 1 calc PR A -1 
C32 C 0.5966(5) 0.6316(5) 0.4633(4) 0.0367(12) Uani 0.50 1 d P A -1 
H32 H 0.5946 0.5401 0.4464 0.044 Uiso 0.50 1 calc PR A -1 
C33 C 0.7238(7) 0.7153(6) 0.5166(5) 0.0276(11) Uani 0.50 1 d P A -1 
H33 H 0.8054 0.6792 0.5365 0.033 Uiso 0.50 1 calc PR A -1 
C34 C 0.7293(6) 0.8523(8) 0.5400(4) 0.0258(10) Uani 0.50 1 d P A -1 
C35 C 0.8569(7) 0.9397(6) 0.5928(4) 0.0255(11) Uani 0.50 1 d P A -1 
H35 H 0.9402 0.9043 0.6083 0.031 Uiso 0.50 1 calc PR A -1 
C36 C 0.8588(5) 1.0734(6) 0.6207(4) 0.0286(10) Uani 0.50 1 d P A -1 
H36 H 0.9436 1.1282 0.6548 0.034 Uiso 0.50 1 calc PR A -1 
C37 C 0.7325(7) 1.1328(6) 0.5988(4) 0.0221(9) Uani 0.50 1 d P A -1 
C38 C 0.7352(4) 1.2730(4) 0.6322(3) 0.0297(8) Uani 0.50 1 d P A -1 
H38 H 0.8192 1.3289 0.6712 0.036 Uiso 0.50 1 calc PR A -1 
C39 C 0.6142(4) 1.3271(4) 0.6073(3) 0.0305(8) Uani 0.50 1 d P A -1 
H39 H 0.6169 1.4196 0.6294 0.037 Uiso 0.50 1 calc PR A -1 
C40 C 0.4866(5) 1.2447(7) 0.5491(4) 0.0267(10) Uani 0.50 1 d P A -1 
C41 C 0.3593(6) 1.2991(6) 0.5188(4) 0.0322(11) Uani 0.50 1 d P A -1 
H41 H 0.3616 1.3907 0.5361 0.039 Uiso 0.50 1 calc PR A -1 
C42 C 0.2352(6) 1.2181(7) 0.4651(4) 0.0275(11) Uani 0.50 1 d P A -1 
H42 H 0.1547 1.2562 0.4467 0.033 Uiso 0.50 1 calc PR A -1 
C43 C 0.2249(8) 1.0777(7) 0.4364(4) 0.0258(10) Uani 0.50 1 d P A -1 
C44 C 0.0991(6) 0.9944(7) 0.3812(4) 0.0279(12) Uani 0.50 1 d P A -1 
H44 H 0.0171 1.0311 0.3640 0.034 Uiso 0.50 1 calc PR A -1 
C45 C 0.0948(5) 0.8573(5) 0.3516(4) 0.0314(11) Uani 0.50 1 d P A -1 
H45 H 0.0096 0.8031 0.3161 0.038 Uiso 0.50 1 calc PR A -1 
C46 C 0.2154(5) 0.7998(6) 0.3740(4) 0.0275(10) Uani 0.50 1 d P A -1 
H46 H 0.2109 0.7070 0.3506 0.033 Uiso 0.50 1 calc PR A -1 
C47 C 0.3464(7) 0.8815(7) 0.4327(4) 0.0221(9) Uani 0.50 1 d P A -1 
C48 C 0.4731(5) 0.8216(8) 0.4588(4) 0.0246(10) Uani 0.50 1 d P A -1 
C49 C 0.6008(8) 0.9062(7) 0.5118(4) 0.0191(8) Uani 0.50 1 d P A -1 
C50 C 0.6067(5) 1.0461(8) 0.5422(4) 0.0219(9) Uani 0.50 1 d P A -1 
C51 C 0.4799(8) 1.1062(6) 0.5182(4) 0.0196(9) Uani 0.50 1 d P A -1 
C52 C 0.3509(5) 1.0202(8) 0.4616(4) 0.0211(9) Uani 0.50 1 d P A -1 
C61 C 0.96533(14) 0.86047(15) 0.96512(14) 0.0224(4) Uani 1 1 d . . . 
C62 C 1.01837(14) 0.95055(16) 1.08734(13) 0.0225(4) Uani 1 1 d . . . 
H62 H 1.0301 0.9165 1.1444 0.027 Uiso 1 1 calc R . . 
C63 C 0.94870(14) 0.91705(16) 0.87956(13) 0.0231(4) Uani 1 1 d . . . 
H63 H 0.9146 0.8610 0.8000 0.028 Uiso 1 1 calc R . . 
C64 C 0.93283(15) 0.72463(16) 0.93201(15) 0.0277(4) Uani 1 1 d . . . 
C65 C 0.94808(17) 0.67059(17) 1.01870(18) 0.0354(4) Uani 1 1 d . . . 
C66 C 0.88373(17) 0.63403(18) 0.81033(19) 0.0377(5) Uani 1 1 d . . . 
N1 N 0.96167(16) 0.63162(16) 1.09094(17) 0.0500(5) Uani 1 1 d . . . 
N2 N 0.84600(16) 0.56592(17) 0.71179(16) 0.0591(5) 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 1.381(2) . ? 
C1 C18 1.395(2) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.371(2) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.398(2) . ? 
C3 H3 0.9300 . ? 
C4 C19 1.423(2) . ? 
C4 C5 1.427(2) . ? 
C5 C6 1.349(2) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.425(2) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.408(2) . ? 
C7 C20 1.414(2) . ? 
C8 C9 1.364(2) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.410(2) . ? 
C9 H9 0.9300 . ? 
C10 C21 1.410(2) . ? 
C10 C11 1.428(2) . ? 
C11 C12 1.350(2) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.428(2) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.395(2) . ? 
C13 C22 1.421(2) . ? 
C14 C15 1.373(2) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.382(2) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.396(2) . ? 
C16 H16 0.9300 . ? 
C17 C22 1.423(2) . ? 
C17 C18 1.461(2) . ? 
C18 C19 1.423(2) . ? 
C19 C20 1.433(2) . ? 
C20 C21 1.423(2) . ? 
C21 C22 1.432(2) . ? 
C31 C32 1.374(7) . ? 
C31 C48 1.408(7) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.402(7) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.397(8) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.425(6) . ? 
C34 C49 1.440(8) . ? 
C35 C36 1.353(7) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.441(7) . ? 
C36 H36 0.9300 . ? 
C37 C50 1.407(6) . ? 
C37 C38 1.411(6) . ? 
C38 C39 1.371(6) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.400(6) . ? 
C39 H39 0.9300 . ? 
C40 C51 1.395(7) . ? 
C40 C41 1.438(8) . ? 
C41 C42 1.365(7) . ? 
C41 H41 0.9300 . ? 
C42 C43 1.419(7) . ? 
C42 H42 0.9300 . ? 
C43 C44 1.389(7) . ? 
C43 C52 1.434(8) . ? 
C44 C45 1.384(7) . ? 
C44 H44 0.9300 . ? 
C45 C46 1.383(6) . ? 
C45 H45 0.9300 . ? 
C46 C47 1.423(7) . ? 
C46 H46 0.9300 . ? 
C47 C52 1.402(7) . ? 
C47 C48 1.455(7) . ? 
C48 C49 1.411(7) . ? 
C49 C50 1.411(7) . ? 
C50 C51 1.453(6) . ? 
C51 C52 1.428(6) . ? 
C61 C64 1.377(2) . ? 
C61 C63 1.438(2) . ? 
C61 C62 1.438(2) . ? 
C62 C63 1.343(2) 2_777 ? 
C62 H62 0.9300 . ? 
C63 C62 1.343(2) 2_777 ? 
C63 H63 0.9300 . ? 
C64 C66 1.432(3) . ? 
C64 C65 1.432(3) . ? 
C65 N1 1.146(2) . ? 
C66 N2 1.146(2) . ? 
 
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 121.80(17) . . ? 
C2 C1 H1 119.1 . . ? 
C18 C1 H1 119.1 . . ? 
C3 C2 C1 120.66(17) . . ? 
C3 C2 H2 119.7 . . ? 
C1 C2 H2 119.7 . . ? 
C2 C3 C4 120.58(17) . . ? 
C2 C3 H3 119.7 . . ? 
C4 C3 H3 119.7 . . ? 
C3 C4 C19 119.05(16) . . ? 
C3 C4 C5 122.15(16) . . ? 
C19 C4 C5 118.80(15) . . ? 
C6 C5 C4 121.68(16) . . ? 
C6 C5 H5 119.2 . . ? 
C4 C5 H5 119.2 . . ? 
C5 C6 C7 121.15(16) . . ? 
C5 C6 H6 119.4 . . ? 
C7 C6 H6 119.4 . . ? 
C8 C7 C20 118.83(15) . . ? 
C8 C7 C6 122.11(15) . . ? 
C20 C7 C6 119.05(15) . . ? 
C9 C8 C7 121.40(15) . . ? 
C9 C8 H8 119.3 . . ? 
C7 C8 H8 119.3 . . ? 
C8 C9 C10 121.20(15) . . ? 
C8 C9 H9 119.4 . . ? 
C10 C9 H9 119.4 . . ? 
C9 C10 C21 118.88(15) . . ? 
C9 C10 C11 122.06(15) . . ? 
C21 C10 C11 119.06(15) . . ? 
C12 C11 C10 120.82(15) . . ? 
C12 C11 H11 119.6 . . ? 
C10 C11 H11 119.6 . . ? 
C11 C12 C13 121.89(16) . . ? 
C11 C12 H12 119.1 . . ? 
C13 C12 H12 119.1 . . ? 
C14 C13 C22 119.39(16) . . ? 
C14 C13 C12 121.85(16) . . ? 
C22 C13 C12 118.76(15) . . ? 
C15 C14 C13 120.38(17) . . ? 
C15 C14 H14 119.8 . . ? 
C13 C14 H14 119.8 . . ? 
C14 C15 C16 120.64(17) . . ? 
C14 C15 H15 119.7 . . ? 
C16 C15 H15 119.7 . . ? 
C15 C16 C17 121.85(17) . . ? 
C15 C16 H16 119.1 . . ? 
C17 C16 H16 119.1 . . ? 
C16 C17 C22 117.65(16) . . ? 
C16 C17 C18 122.97(15) . . ? 
C22 C17 C18 119.37(14) . . ? 
C1 C18 C19 117.81(15) . . ? 
C1 C18 C17 122.98(15) . . ? 
C19 C18 C17 119.20(14) . . ? 
C18 C19 C4 120.10(14) . . ? 
C18 C19 C20 120.69(14) . . ? 
C4 C19 C20 119.21(14) . . ? 
C7 C20 C21 119.76(14) . . ? 
C7 C20 C19 120.09(14) . . ? 
C21 C20 C19 120.16(14) . . ? 
C10 C21 C20 119.92(14) . . ? 
C10 C21 C22 120.34(15) . . ? 
C20 C21 C22 119.74(14) . . ? 
C13 C22 C17 120.05(14) . . ? 
C13 C22 C21 119.11(14) . . ? 
C17 C22 C21 120.83(15) . . ? 
C32 C31 C48 121.8(5) . . ? 
C32 C31 H31 119.1 . . ? 
C48 C31 H31 119.1 . . ? 
C31 C32 C33 120.3(5) . . ? 
C31 C32 H32 119.9 . . ? 
C33 C32 H32 119.9 . . ? 
C34 C33 C32 120.7(5) . . ? 
C34 C33 H33 119.6 . . ? 
C32 C33 H33 119.6 . . ? 
C33 C34 C35 122.1(5) . . ? 
C33 C34 C49 118.4(6) . . ? 
C35 C34 C49 119.5(7) . . ? 
C36 C35 C34 121.0(6) . . ? 
C36 C35 H35 119.5 . . ? 
C34 C35 H35 119.5 . . ? 
C35 C36 C37 121.5(5) . . ? 
C35 C36 H36 119.3 . . ? 
C37 C36 H36 119.3 . . ? 
C50 C37 C38 121.2(6) . . ? 
C50 C37 C36 117.7(4) . . ? 
C38 C37 C36 121.1(7) . . ? 
C39 C38 C37 120.2(4) . . ? 
C39 C38 H38 119.9 . . ? 
C37 C38 H38 119.9 . . ? 
C38 C39 C40 120.7(4) . . ? 
C38 C39 H39 119.6 . . ? 
C40 C39 H39 119.6 . . ? 
C51 C40 C39 120.5(6) . . ? 
C51 C40 C41 118.0(5) . . ? 
C39 C40 C41 121.5(7) . . ? 
C42 C41 C40 120.8(5) . . ? 
C42 C41 H41 119.6 . . ? 
C40 C41 H41 119.6 . . ? 
C41 C42 C43 122.3(6) . . ? 
C41 C42 H42 118.8 . . ? 
C43 C42 H42 118.8 . . ? 
C44 C43 C42 122.7(5) . . ? 
C44 C43 C52 119.4(6) . . ? 
C42 C43 C52 117.9(7) . . ? 
C45 C44 C43 120.5(5) . . ? 
C45 C44 H44 119.7 . . ? 
C43 C44 H44 119.7 . . ? 
C46 C45 C44 120.9(5) . . ? 
C46 C45 H45 119.6 . . ? 
C44 C45 H45 119.6 . . ? 
C45 C46 C47 120.6(5) . . ? 
C45 C46 H46 119.7 . . ? 
C47 C46 H46 119.7 . . ? 
C52 C47 C46 118.5(4) . . ? 
C52 C47 C48 120.8(7) . . ? 
C46 C47 C48 120.7(6) . . ? 
C31 C48 C49 118.2(5) . . ? 
C31 C48 C47 123.5(6) . . ? 
C49 C48 C47 118.3(7) . . ? 
C50 C49 C48 121.4(5) . . ? 
C50 C49 C34 118.0(7) . . ? 
C48 C49 C34 120.6(5) . . ? 
C37 C50 C49 122.2(6) . . ? 
C37 C50 C51 117.5(8) . . ? 
C49 C50 C51 120.2(4) . . ? 
C40 C51 C52 121.7(6) . . ? 
C40 C51 C50 119.8(8) . . ? 
C52 C51 C50 118.4(4) . . ? 
C47 C52 C51 120.8(5) . . ? 
C47 C52 C43 120.1(5) . . ? 
C51 C52 C43 119.1(7) . . ? 
C64 C61 C63 121.54(15) . . ? 
C64 C61 C62 120.71(15) . . ? 
C63 C61 C62 117.74(14) . . ? 
C63 C62 C61 121.15(14) 2_777 . ? 
C63 C62 H62 119.4 2_777 . ? 
C61 C62 H62 119.4 . . ? 
C62 C63 C61 121.11(14) 2_777 . ? 
C62 C63 H63 119.4 2_777 . ? 
C61 C63 H63 119.4 . . ? 
C61 C64 C66 120.89(16) . . ? 
C61 C64 C65 120.67(16) . . ? 
C66 C64 C65 118.44(15) . . ? 
N1 C65 C64 177.7(2) . . ? 
N2 C66 C64 177.1(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.991 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.275 
_refine_diff_density_min   -0.169 
_refine_diff_density_rms    0.040 
