 
data_s80
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C16 H13 N O'
_chemical_formula_weight          235.27
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y+1/2, z+1/2'
 '-x, -y, -z'
 '-x, y-1/2, -z-1/2'
 
_cell_length_a                    19.6605(4)
_cell_length_b                    9.7889(3)
_cell_length_c                    25.6319(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.613(3)
_cell_angle_gamma                 90.00
_cell_volume                      4927.9(2)
_cell_formula_units_Z             16
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.268
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1984
_exptl_absorpt_coefficient_mu     0.079
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             17242
_diffrn_reflns_av_R_equivalents   0.0561
_diffrn_reflns_av_sigmaI/netI     0.0519
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          25.03
_reflns_number_total              6957
_reflns_number_gt                 3823
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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 > 2σ(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            fullcycle
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.1149P)²+1.6301P] 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          6957
_refine_ls_number_parameters      506
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1331
_refine_ls_R_factor_gt            0.0782
_refine_ls_wR_factor_ref          0.2418
_refine_ls_wR_factor_gt           0.2028
_refine_ls_goodness_of_fit_ref    1.111
_refine_ls_restrained_S_all       1.111
_refine_ls_shift/su_max           0.002
_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
C11 C 0.37686(19) 0.7790(4) 0.09921(14) 0.044 Uani 1 1 d . . .
C12 C 0.3230(2) 0.6873(4) 0.10538(17) 0.054 Uani 1 1 d . . .
H12 H 0.3053 0.6768 0.1381 0.065 Uiso 1 1 calc R . .
C13 C 0.2961(2) 0.6128(5) 0.06406(17) 0.065 Uani 1 1 d . . .
H13 H 0.2611 0.5507 0.0690 0.078 Uiso 1 1 calc R . .
C14 C 0.3217(2) 0.6310(4) 0.01402(14) 0.048 Uani 1 1 d . . .
H14 H 0.3041 0.5795 -0.0140 0.057 Uiso 1 1 calc R . .
C15 C 0.3711(2) 0.7220(4) 0.00671(14) 0.050 Uani 1 1 d . . .
H15 H 0.3865 0.7356 -0.0267 0.061 Uiso 1 1 calc R . .
C16 C 0.40032(19) 0.7974(3) 0.04880(14) 0.042 Uani 1 1 d . . .
N1 N 0.44970(15) 0.8918(3) 0.04026(10) 0.041 Uani 1 1 d . . .
H1 H 0.4632 0.8994 0.0089 0.049 Uiso 1 1 calc R . .
C17 C 0.4790(2) 0.9739(4) 0.07677(14) 0.045 Uani 1 1 d . . .
O1 O 0.52446(15) 1.0559(3) 0.06527(9) 0.058 Uani 1 1 d . . .
C18 C 0.4585(2) 0.9509(4) 0.12946(13) 0.046 Uani 1 1 d . . .
H18 H 0.4795 1.0008 0.1565 0.055 Uiso 1 1 calc R . .
C19 C 0.40973(16) 0.8593(3) 0.14081(11) 0.030 Uani 1 1 d . . .
C110 C 0.38519(19) 0.9505(4) 0.22930(13) 0.044 Uani 1 1 d . . .
H110 H 0.3871 1.0387 0.2159 0.052 Uiso 1 1 calc R . .
C111 C 0.3745(2) 0.9332(4) 0.28115(14) 0.052 Uani 1 1 d . . .
H111 H 0.3689 1.0100 0.3019 0.062 Uiso 1 1 calc R . .
C112 C 0.3719(2) 0.8070(4) 0.30352(14) 0.052 Uani 1 1 d . . .
C113 C 0.3795(2) 0.6952(4) 0.27110(14) 0.053 Uani 1 1 d . . .
H113 H 0.3772 0.6077 0.2850 0.063 Uiso 1 1 calc R . .
C114 C 0.3904(2) 0.7107(4) 0.21895(13) 0.046 Uani 1 1 d . . .
H114 H 0.3960 0.6336 0.1984 0.055 Uiso 1 1 calc R . .
C115 C 0.39320(17) 0.8409(3) 0.19604(12) 0.036 Uani 1 1 d . . .
C116 C 0.36081(3) 0.78583(8) 0.36140(3) 0.074 Uani 1 1 d G . .
H11A H 0.3613 0.8727 0.3788 0.111 Uiso 1 1 calc R . .
H11B H 0.3965 0.7292 0.3764 0.111 Uiso 1 1 calc R . .
H11C H 0.3176 0.7422 0.3655 0.111 Uiso 1 1 calc R . .
C21 C 0.12279(4) 0.97132(7) 0.40296(3) 0.027 Uani 1 1 d G . .
C22 C 0.17435(4) 1.06779(7) 0.39680(3) 0.035 Uani 1 1 d G . .
H22 H 0.1898 1.0842 0.3636 0.043 Uiso 1 1 calc R . .
C23 C 0.20255(5) 1.13838(7) 0.43836(3) 0.040 Uani 1 1 d G . .
H23 H 0.2378 1.1997 0.4334 0.048 Uiso 1 1 calc R . .
C24 C 0.17867(5) 1.11866(8) 0.48793(3) 0.052 Uani 1 1 d G . .
H24 H 0.1969 1.1692 0.5159 0.063 Uiso 1 1 calc R . .
C25 C 0.12833(5) 1.02496(8) 0.49574(3) 0.038 Uani 1 1 d G . .
H25 H 0.1126 1.0112 0.5290 0.046 Uiso 1 1 calc R . .
C26 C 0.10085(4) 0.95029(7) 0.45338(3) 0.030 Uani 1 1 d G . .
N2 N 0.04902(4) 0.85833(8) 0.46267(3) 0.040 Uani 1 1 d G . .
H2 H 0.0363 0.8480 0.4941 0.048 Uiso 1 1 calc R . .
C27 C 0.01737(4) 0.78329(7) 0.42340(3) 0.036 Uani 1 1 d G . .
O2 O -0.02549(4) 0.69414(8) 0.43347(3) 0.054 Uani 1 1 d G . .
C28 C 0.03942(4) 0.80930(7) 0.37224(2) 0.034 Uani 1 1 d G . .
H28 H 0.0176 0.7624 0.3447 0.041 Uiso 1 1 calc R . .
C29 C 0.08942(4) 0.89644(7) 0.36054(2) 0.040 Uani 1 1 d G . .
C210 C 0.06084(4) 0.94270(7) 0.26783(3) 0.045 Uani 1 1 d G . .
H210 H 0.0158 0.9546 0.2763 0.054 Uiso 1 1 calc R . .
C211 C 0.07948(4) 0.95444(7) 0.21579(3) 0.051 Uani 1 1 d G . .
H211 H 0.0460 0.9740 0.1901 0.061 Uiso 1 1 calc R . .
C212 C 0.14431(4) 0.93825(7) 0.20184(3) 0.052 Uani 1 1 d G . .
C213 C 0.19465(4) 0.90429(6) 0.24140(2) 0.059 Uani 1 1 d G . .
H213 H 0.2395 0.8898 0.2327 0.071 Uiso 1 1 calc R . .
C214 C 0.17681(4) 0.89289(6) 0.29246(2) 0.050 Uani 1 1 d G . .
H214 H 0.2098 0.8712 0.3183 0.060 Uiso 1 1 calc R . .
C215 C 0.10961(4) 0.91360(6) 0.30573(2) 0.035 Uani 1 1 d G . .
C216 C 0.16296(5) 0.94572(7) 0.14549(3) 0.087 Uani 1 1 d G . .
H21A H 0.1538 0.8593 0.1289 0.130 Uiso 1 1 calc R . .
H21B H 0.2105 0.9670 0.1438 0.130 Uiso 1 1 calc R . .
H21C H 0.1364 1.0156 0.1279 0.130 Uiso 1 1 calc R . .
C31 C 0.12349(4) 0.46935(7) 0.40110(2) 0.027 Uani 1 1 d G . .
C32 C 0.17743(3) 0.56162(7) 0.39559(2) 0.036 Uani 1 1 d G . .
H32 H 0.1952 0.5733 0.3629 0.043 Uiso 1 1 calc R . .
C33 C 0.20439(4) 0.63447(7) 0.43686(2) 0.039 Uani 1 1 d G . .
H33 H 0.2403 0.6942 0.4319 0.046 Uiso 1 1 calc R . .
C34 C 0.17935(4) 0.62081(8) 0.48538(2) 0.051 Uani 1 1 d G . .
H34 H 0.1975 0.6728 0.5130 0.061 Uiso 1 1 calc R . .
C35 C 0.12706(4) 0.52995(8) 0.49368(2) 0.038 Uani 1 1 d G . .
H35 H 0.1097 0.5211 0.5267 0.045 Uiso 1 1 calc R . .
C36 C 0.10069(4) 0.45177(7) 0.45207(2) 0.030 Uani 1 1 d G . .
N3 N 0.04978(4) 0.35845(8) 0.46172(3) 0.041 Uani 1 1 d G . .
H3 H 0.0364 0.3503 0.4930 0.050 Uiso 1 1 calc R . .
C37 C 0.01993(4) 0.27827(7) 0.42292(3) 0.039 Uani 1 1 d G . .
O3 O -0.02158(5) 0.18751(8) 0.43362(3) 0.051 Uani 1 1 d G . .
C38 C 0.04191(4) 0.29996(7) 0.37136(3) 0.034 Uani 1 1 d G . .
H38 H 0.0215 0.2487 0.3444 0.040 Uiso 1 1 calc R . .
C39 C 0.09121(4) 0.39176(6) 0.35922(2) 0.041 Uani 1 1 d G . .
C310 C 0.11558(4) 0.29890(6) 0.27179(3) 0.046 Uani 1 1 d G . .
H310 H 0.1141 0.2112 0.2857 0.056 Uiso 1 1 calc R . .
C311 C 0.12526(4) 0.31702(7) 0.21872(2) 0.049 Uani 1 1 d G . .
H311 H 0.1292 0.2410 0.1973 0.059 Uiso 1 1 calc R . .
C312 C 0.12905(3) 0.44622(7) 0.19750(2) 0.041 Uani 1 1 d G . .
C313 C 0.12054(3) 0.55528(7) 0.22854(2) 0.051 Uani 1 1 d G . .
H313 H 0.1209 0.6425 0.2141 0.061 Uiso 1 1 calc R . .
C314 C 0.11118(3) 0.54006(6) 0.28214(2) 0.048 Uani 1 1 d G . .
H314 H 0.1070 0.6170 0.3030 0.057 Uiso 1 1 calc R . .
C315 C 0.10808(3) 0.41158(6) 0.30409(2) 0.035 Uani 1 1 d G . .
C316 C 0.13847(4) 0.46114(8) 0.13965(2) 0.069 Uani 1 1 d G . .
H31A H 0.1061 0.5259 0.1252 0.103 Uiso 1 1 calc R . .
H31B H 0.1315 0.3743 0.1229 0.103 Uiso 1 1 calc R . .
H31C H 0.1838 0.4927 0.1341 0.103 Uiso 1 1 calc R . .
C41 C 0.37570(4) 0.27548(8) 0.09466(3) 0.043 Uani 1 1 d G . .
C42 C 0.32477(4) 0.17493(7) 0.10065(3) 0.049 Uani 1 1 d G . .
H42 H 0.3084 0.1579 0.1335 0.059 Uiso 1 1 calc R . .
C43 C 0.29933(5) 0.10219(8) 0.05797(3) 0.061 Uani 1 1 d G . .
H43 H 0.2667 0.0348 0.0620 0.073 Uiso 1 1 calc R . .
C44 C 0.32271(5) 0.13037(9) 0.00968(3) 0.048 Uani 1 1 d G . .
H44 H 0.3045 0.0819 -0.0189 0.058 Uiso 1 1 calc R . .
C45 C 0.37157(5) 0.22637(9) 0.00132(3) 0.053 Uani 1 1 d G . .
H45 H 0.3859 0.2443 -0.0321 0.063 Uiso 1 1 calc R . .
C46 C 0.39938(5) 0.29709(9) 0.04517(3) 0.043 Uani 1 1 d G . .
N4 N 0.44870(5) 0.39214(9) 0.03838(3) 0.043 Uani 1 1 d G . .
H4 H 0.4599 0.4072 0.0068 0.052 Uiso 1 1 calc R . .
C47 C 0.48168(4) 0.46478(9) 0.07624(3) 0.045 Uani 1 1 d G . .
O4 O 0.52903(4) 0.54469(10) 0.06590(3) 0.050 Uani 1 1 d G . .
C48 C 0.46046(4) 0.43725(8) 0.12843(3) 0.044 Uani 1 1 d G . .
H48 H 0.4830 0.4806 0.1565 0.053 Uiso 1 1 calc R . .
C49 C 0.40948(4) 0.35163(8) 0.13772(3) 0.029 Uani 1 1 d G . .
C410 C 0.43796(4) 0.30684(8) 0.23214(3) 0.041 Uani 1 1 d G . .
H410 H 0.4832 0.2948 0.2240 0.049 Uiso 1 1 calc R . .
C411 C 0.41925(4) 0.29569(8) 0.28371(3) 0.051 Uani 1 1 d G . .
H411 H 0.4521 0.2729 0.3095 0.061 Uiso 1 1 calc R . .
C412 C 0.35410(4) 0.31733(7) 0.29728(2) 0.052 Uani 1 1 d G . .
C413 C 0.30596(3) 0.34529(6) 0.25877(2) 0.061 Uani 1 1 d G . .
H413 H 0.2611 0.3586 0.2676 0.073 Uiso 1 1 calc R . .
C414 C 0.32212(4) 0.35436(7) 0.20690(2) 0.054 Uani 1 1 d G . .
H414 H 0.2883 0.3728 0.1813 0.065 Uiso 1 1 calc R . .
C415 C 0.38933(4) 0.33581(7) 0.19301(3) 0.036 Uani 1 1 d G . .
C416 C 0.33512(4) 0.30500(7) 0.35462(2) 0.094 Uani 1 1 d G . .
H41A H 0.3494 0.2175 0.3681 0.141 Uiso 1 1 calc R . .
H41B H 0.2867 0.3138 0.3568 0.141 Uiso 1 1 calc R . .
H41C H 0.3574 0.3760 0.3748 0.141 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C11 C12 1.402(5) . ?
C11 C16 1.403(5) . ?
C11 C19 1.453(5) . ?
C12 C13 1.373(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.338(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.365(4) . ?
N1 C17 1.343(5) . ?
N1 H1 0.8600 . ?
C17 O1 1.247(4) . ?
C17 C18 1.444(5) . ?
C18 C19 1.354(5) . ?
C18 H18 0.9300 . ?
C19 C115 1.478(4) . ?
C110 C111 1.365(5) . ?
C110 C115 1.383(5) . ?
C110 H110 0.9300 . ?
C111 C112 1.364(5) . ?
C111 H111 0.9300 . ?
C112 C113 1.387(5) . ?
C112 C116 1.524(4) . ?
C113 C114 1.371(5) . ?
C113 H113 0.9300 . ?
C114 C115 1.406(5) . ?
C114 H114 0.9300 . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C21 C26 1.3962 . ?
C21 C22 1.3996 . ?
C21 C29 1.4439 . ?
C22 C23 1.3660 . ?
C22 H22 0.9300 . ?
C23 C24 1.3880 . ?
C23 H23 0.9300 . ?
C24 C25 1.3708 . ?
C24 H24 0.9300 . ?
C25 C26 1.3971 . ?
C25 H25 0.9300 . ?
C26 N2 1.3884 . ?
N2 C27 1.3722 . ?
N2 H2 0.8600 . ?
C27 O2 1.2483 . ?
C27 C28 1.4226 . ?
C28 C29 1.3457 . ?
C28 H28 0.9300 . ?
C29 C215 1.4866 . ?
C210 C215 1.3636 . ?
C210 C211 1.4039 . ?
C210 H210 0.9300 . ?
C211 C212 1.3488 . ?
C211 H211 0.9300 . ?
C212 C213 1.4237 . ?
C212 C216 1.5081 . ?
C213 C214 1.3748 . ?
C213 H213 0.9300 . ?
C214 C215 1.3941 . ?
C214 H214 0.9300 . ?
C216 H21A 0.9600 . ?
C216 H21B 0.9600 . ?
C216 H21C 0.9600 . ?
C31 C32 1.4050 . ?
C31 C36 1.4108 . ?
C31 C39 1.4388 . ?
C32 C33 1.3628 . ?
C32 H32 0.9300 . ?
C33 C34 1.3647 . ?
C33 H33 0.9300 . ?
C34 C35 1.3832 . ?
C34 H34 0.9300 . ?
C35 C36 1.3935 . ?
C35 H35 0.9300 . ?
C36 N3 1.3856 . ?
N3 C37 1.3772 . ?
N3 H3 0.8600 . ?
C37 O3 1.2455 . ?
C37 C38 1.4248 . ?
C38 C39 1.3680 . ?
C38 H38 0.9300 . ?
C39 C315 1.4787 . ?
C310 C315 1.3910 . ?
C310 C311 1.3936 . ?
C310 H310 0.9300 . ?
C311 C312 1.3801 . ?
C311 H311 0.9300 . ?
C312 C313 1.3464 . ?
C312 C316 1.5097 . ?
C313 C314 1.4023 . ?
C313 H313 0.9300 . ?
C314 C315 1.3803 . ?
C314 H314 0.9300 . ?
C316 H31A 0.9600 . ?
C316 H31B 0.9600 . ?
C316 H31C 0.9600 . ?
C41 C46 1.3875 . ?
C41 C42 1.4174 . ?
C41 C49 1.4657 . ?
C42 C43 1.3798 . ?
C42 H42 0.9300 . ?
C43 C44 1.3679 . ?
C43 H43 0.9300 . ?
C44 C45 1.3676 . ?
C44 H44 0.9300 . ?
C45 C46 1.4089 . ?
C45 H45 0.9300 . ?
C46 N4 1.3607 . ?
N4 C47 1.3456 . ?
N4 H4 0.8600 . ?
C47 O4 1.2534 . ?
C47 C48 1.4448 . ?
C48 C49 1.3362 . ?
C48 H48 0.9300 . ?
C49 C415 1.4967 . ?
C410 C415 1.3831 . ?
C410 C411 1.3922 . ?
C410 H410 0.9300 . ?
C411 C412 1.3591 . ?
C411 H411 0.9300 . ?
C412 C413 1.3637 . ?
C412 C416 1.5376 . ?
C413 C414 1.3839 . ?
C413 H413 0.9300 . ?
C414 C415 1.3959 . ?
C414 H414 0.9300 . ?
C416 H41A 0.9600 . ?
C416 H41B 0.9600 . ?
C416 H41C 0.9600 . ?
 
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
C12 C11 C16 117.9(4) . . ?
C12 C11 C19 125.2(3) . . ?
C16 C11 C19 116.9(3) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N1 C16 C11 120.0(3) . . ?
N1 C16 C15 120.0(3) . . ?
C11 C16 C15 119.9(3) . . ?
C17 N1 C16 125.3(3) . . ?
C17 N1 H1 117.3 . . ?
C16 N1 H1 117.3 . . ?
O1 C17 N1 120.6(3) . . ?
O1 C17 C18 123.7(3) . . ?
N1 C17 C18 115.5(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C11 119.8(3) . . ?
C18 C19 C115 118.4(3) . . ?
C11 C19 C115 121.8(3) . . ?
C111 C110 C115 122.0(3) . . ?
C111 C110 H110 119.0 . . ?
C115 C110 H110 119.0 . . ?
C112 C111 C110 122.1(3) . . ?
C112 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C111 C112 C113 117.1(3) . . ?
C111 C112 C116 122.9(3) . . ?
C113 C112 C116 120.0(3) . . ?
C114 C113 C112 121.5(3) . . ?
C114 C113 H113 119.2 . . ?
C112 C113 H113 119.2 . . ?
C113 C114 C115 121.2(3) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C110 C115 C114 116.0(3) . . ?
C110 C115 C19 122.1(3) . . ?
C114 C115 C19 121.7(3) . . ?
C112 C116 H11A 109.5 . . ?
C112 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C112 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C26 C21 C22 117.4 . . ?
C26 C21 C29 118.2 . . ?
C22 C21 C29 124.3 . . ?
C23 C22 C21 121.6 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.2 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.5 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C21 121.0 . . ?
N2 C26 C25 117.8 . . ?
C21 C26 C25 121.2 . . ?
C27 N2 C26 122.2 . . ?
C27 N2 H2 118.9 . . ?
C26 N2 H2 118.9 . . ?
O2 C27 N2 120.7 . . ?
O2 C27 C28 123.6 . . ?
N2 C27 C28 115.7 . . ?
C29 C28 C27 125.1 . . ?
C29 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
C28 C29 C21 117.7 . . ?
C28 C29 C215 120.8 . . ?
C21 C29 C215 121.5 . . ?
C215 C210 C211 119.2 . . ?
C215 C210 H210 120.4 . . ?
C211 C210 H210 120.4 . . ?
C212 C211 C210 122.2 . . ?
C212 C211 H211 118.9 . . ?
C210 C211 H211 118.9 . . ?
C211 C212 C213 118.2 . . ?
C211 C212 C216 121.5 . . ?
C213 C212 C216 120.1 . . ?
C214 C213 C212 119.8 . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C213 C214 C215 120.4 . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C210 C215 C214 120.0 . . ?
C210 C215 C29 119.2 . . ?
C214 C215 C29 120.7 . . ?
C212 C216 H21A 109.5 . . ?
C212 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C212 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C32 C31 C36 116.4 . . ?
C32 C31 C39 125.0 . . ?
C36 C31 C39 118.6 . . ?
C33 C32 C31 121.8 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.3 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.2 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N3 C36 C35 118.2 . . ?
N3 C36 C31 120.6 . . ?
C35 C36 C31 121.3 . . ?
C37 N3 C36 122.3 . . ?
C37 N3 H3 118.9 . . ?
C36 N3 H3 118.9 . . ?
O3 C37 N3 120.6 . . ?
O3 C37 C38 122.7 . . ?
N3 C37 C38 116.6 . . ?
C39 C38 C37 123.8 . . ?
C39 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C38 C39 C31 118.0 . . ?
C38 C39 C315 119.7 . . ?
C31 C39 C315 122.2 . . ?
C315 C310 C311 120.2 . . ?
C315 C310 H310 119.9 . . ?
C311 C310 H310 119.9 . . ?
C312 C311 C310 120.9 . . ?
C312 C311 H311 119.6 . . ?
C310 C311 H311 119.6 . . ?
C313 C312 C311 118.9 . . ?
C313 C312 C316 121.9 . . ?
C311 C312 C316 119.1 . . ?
C312 C313 C314 121.3 . . ?
C312 C313 H313 119.3 . . ?
C314 C313 H313 119.3 . . ?
C315 C314 C313 120.4 . . ?
C315 C314 H314 119.8 . . ?
C313 C314 H314 119.8 . . ?
C314 C315 C310 118.2 . . ?
C314 C315 C39 121.7 . . ?
C310 C315 C39 119.9 . . ?
C312 C316 H31A 109.5 . . ?
C312 C316 H31B 109.5 . . ?
H31A C316 H31B 109.5 . . ?
C312 C316 H31C 109.5 . . ?
H31A C316 H31C 109.5 . . ?
H31B C316 H31C 109.5 . . ?
C46 C41 C42 118.2 . . ?
C46 C41 C49 116.8 . . ?
C42 C41 C49 124.7 . . ?
C43 C42 C41 120.3 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.3 . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 123.2 . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C44 C45 C46 117.5 . . ?
C44 C45 H45 121.2 . . ?
C46 C45 H45 121.2 . . ?
N4 C46 C41 119.5 . . ?
N4 C46 C45 119.1 . . ?
C41 C46 C45 121.3 . . ?
C47 N4 C46 126.3 . . ?
C47 N4 H4 116.9 . . ?
C46 N4 H4 116.9 . . ?
O4 C47 N4 121.0 . . ?
O4 C47 C48 124.1 . . ?
N4 C47 C48 114.8 . . ?
C49 C48 C47 122.2 . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C41 120.2 . . ?
C48 C49 C415 117.8 . . ?
C41 C49 C415 122.0 . . ?
C415 C410 C411 120.1 . . ?
C415 C410 H410 120.0 . . ?
C411 C410 H410 120.0 . . ?
C412 C411 C410 121.6 . . ?
C412 C411 H411 119.2 . . ?
C410 C411 H411 119.2 . . ?
C411 C412 C413 118.5 . . ?
C411 C412 C416 120.3 . . ?
C413 C412 C416 121.1 . . ?
C412 C413 C414 121.7 . . ?
C412 C413 H413 119.1 . . ?
C414 C413 H413 119.1 . . ?
C413 C414 C415 119.9 . . ?
C413 C414 H414 120.1 . . ?
C415 C414 H414 120.1 . . ?
C410 C415 C414 118.2 . . ?
C410 C415 C49 120.3 . . ?
C414 C415 C49 121.5 . . ?
C412 C416 H41A 109.5 . . ?
C412 C416 H41B 109.5 . . ?
H41A C416 H41B 109.5 . . ?
C412 C416 H41C 109.5 . . ?
H41A C416 H41C 109.5 . . ?
H41B C416 H41C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.798
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.798
_refine_diff_density_max    0.507
_refine_diff_density_min   -0.218
_refine_diff_density_rms    0.065
