 
data_S3_0m
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C39 H28 N3' 
_chemical_formula_weight          538.64

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       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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, -z'
 
_cell_length_a                    10.8315(6)
_cell_length_b                    10.9695(5)
_cell_length_c                    14.0301(6)
_cell_angle_alpha                 96.526(4)
_cell_angle_beta                  110.256(3)
_cell_angle_gamma                 105.326(4)
_cell_volume                      1469.00(13)
_cell_formula_units_Z             2

_cell_measurement_reflns_used      1471
_cell_measurement_theta_min        3.45
_cell_measurement_theta_max       67.72
_cell_measurement_temperature           296.(2)

_exptl_crystal_description              'block'
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0.1
_exptl_crystal_size_mid                 0.05
_exptl_crystal_size_min                 0.01
_exptl_crystal_density_diffrn           1.220
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    568

_exptl_absorpt_coefficient_mu           0.551
_exptl_absorpt_correction_type          ?
_exptl_absorpt_process_details          
;
;
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             296.(2)

_diffrn_source                          'Ius 3.0'
_diffrn_source_type                     microfocus

_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_wavelength            1.54178
_diffrn_radiation_monochromator         mulilayer

_diffrn_measurement_device_type         'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             13952
_diffrn_reflns_av_unetI/netI      0.0734
_diffrn_reflns_av_R_equivalents   0.0712
_diffrn_reflns_limit_h_min        -13
_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          3.447
_diffrn_reflns_theta_max          68.150
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.991
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.991
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.991
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              5314
_reflns_number_gt                 2840
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_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          5314
_refine_ls_number_parameters      379
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1012
_refine_ls_R_factor_gt            0.0541
_refine_ls_wR_factor_ref          0.1539
_refine_ls_wR_factor_gt           0.1264
_refine_ls_goodness_of_fit_ref    0.920
_refine_ls_restrained_S_all       0.920
_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 0.2710(2) 0.4920(2) 0.95619(16) 0.0638(5) Uani 1 1 d . . . . .
N2 N 0.3164(2) 0.4772(2) 0.87703(16) 0.0648(5) Uani 1 1 d . . . . .
N3 N 0.2417(2) 0.2477(2) 0.86063(17) 0.0686(6) Uani 1 1 d . . . . .
C1 C 0.3218(5) 0.8758(4) 1.0798(3) 0.1022(12) Uani 1 1 d . . . . .
H1 H 0.333789 0.960891 1.108659 0.123 Uiso 1 1 calc R U . . .
C2 C 0.4300(4) 0.8453(3) 1.0664(3) 0.0965(10) Uani 1 1 d . . . . .
H4 H 0.515184 0.909662 1.085185 0.116 Uiso 1 1 calc R U . . .
C3 C 0.4125(3) 0.7178(3) 1.0245(2) 0.0774(8) Uani 1 1 d . . . . .
H3 H 0.485926 0.696675 1.015298 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2873(3) 0.6241(3) 0.99712(19) 0.0656(6) Uani 1 1 d . . . . .
C5 C 0.2991(3) 0.3551(2) 0.83523(19) 0.0604(6) Uani 1 1 d . . . . .
C6 C 0.3563(3) 0.3418(2) 0.75342(19) 0.0594(6) Uani 1 1 d . . . . .
C7 C 0.4289(3) 0.4478(3) 0.7300(2) 0.0653(6) Uani 1 1 d . . . . .
H11 H 0.434352 0.530124 0.760009 0.078 Uiso 1 1 calc R U . . .
C8 C 0.4949(3) 0.4347(2) 0.6619(2) 0.0649(6) Uani 1 1 d . . . . .
H10 H 0.545339 0.508335 0.648068 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4858(3) 0.3125(2) 0.61462(18) 0.0574(6) Uani 1 1 d . . . . .
C10 C 0.5627(3) 0.2989(2) 0.54595(19) 0.0574(6) Uani 1 1 d . . . . .
C11 C 0.5012(3) 0.2203(2) 0.44916(19) 0.0569(6) Uani 1 1 d . . . . .
C12 C 0.3480(3) 0.1538(2) 0.39684(18) 0.0569(6) Uani 1 1 d . . . . .
C13 C 0.2542(3) 0.2192(3) 0.3927(2) 0.0647(6) Uani 1 1 d . . . . .
H22 H 0.287273 0.307619 0.422710 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1136(3) 0.1571(3) 0.3453(2) 0.0763(8) Uani 1 1 d . . . . .
H25 H 0.052663 0.203599 0.343162 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0618(3) 0.0264(3) 0.3009(2) 0.0798(8) Uani 1 1 d . . . . .
H2 H -0.033758 -0.016290 0.270706 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1967(5) 0.7820(4) 1.0511(3) 0.1046(12) Uani 1 1 d . . . . .
H28 H 0.123233 0.803350 1.059958 0.126 Uiso 1 1 calc R U . . .
C17 C 0.1780(4) 0.6554(4) 1.0088(3) 0.0898(10) Uani 1 1 d . . . . .
H27 H 0.091907 0.591687 0.988414 0.108 Uiso 1 1 calc R U . . .
C18 C 0.2292(3) 0.3904(3) 0.9997(2) 0.0643(6) Uani 1 1 d . . . . .
C19 C 0.2122(3) 0.2655(3) 0.9486(2) 0.0669(6) Uani 1 1 d . . . . .
C20 C 0.1711(3) 0.1599(3) 0.9903(3) 0.0807(8) Uani 1 1 d . . . . .
H8 H 0.157305 0.076875 0.955702 0.097 Uiso 1 1 calc R U . . .
C21 C 0.1507(4) 0.1765(4) 1.0816(3) 0.0907(9) Uani 1 1 d . . . . .
H5 H 0.123997 0.105435 1.108925 0.109 Uiso 1 1 calc R U . . .
C22 C 0.1703(4) 0.3003(4) 1.1324(2) 0.0901(9) Uani 1 1 d . . . . .
H7 H 0.156780 0.311533 1.194357 0.108 Uiso 1 1 calc R U . . .
C23 C 0.2091(3) 0.4059(3) 1.0938(2) 0.0804(8) Uani 1 1 d . . . . .
H6 H 0.222203 0.488197 1.129443 0.096 Uiso 1 1 calc R U . . .
C24 C 0.3466(3) 0.2194(3) 0.7064(2) 0.0727(7) Uani 1 1 d . . . . .
H9 H 0.297031 0.146086 0.721200 0.087 Uiso 1 1 calc R U . . .
C25 C 0.4102(3) 0.2059(3) 0.6377(2) 0.0693(7) Uani 1 1 d . . . . .
H26 H 0.401927 0.123157 0.606288 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7151(3) 0.3745(2) 0.59462(19) 0.0582(6) Uani 1 1 d . . . . .
C27 C 0.7944(3) 0.3626(3) 0.6931(2) 0.0718(7) Uani 1 1 d . . . . .
H12 H 0.751421 0.311114 0.728323 0.086 Uiso 1 1 calc R U . . .
C28 C 0.9364(3) 0.4267(4) 0.7389(3) 0.0902(10) Uani 1 1 d . . . . .
H13 H 0.988392 0.415421 0.803568 0.108 Uiso 1 1 calc R U . . .
C29 C 1.0007(3) 0.5061(3) 0.6901(3) 0.0918(10) Uani 1 1 d . . . . .
H16 H 1.096274 0.548695 0.721149 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9223(3) 0.5229(3) 0.5937(3) 0.0861(9) Uani 1 1 d . . . . .
H15 H 0.964821 0.579328 0.561076 0.103 Uiso 1 1 calc R U . . .
C31 C 0.7809(3) 0.4560(3) 0.5461(2) 0.0696(7) Uani 1 1 d . . . . .
H14 H 0.729655 0.465909 0.480699 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5832(3) 0.1958(2) 0.38678(19) 0.0577(6) Uani 1 1 d . . . . .
C33 C 0.6996(3) 0.1584(3) 0.4270(2) 0.0667(7) Uani 1 1 d . . . . .
H21 H 0.728308 0.147997 0.495261 0.080 Uiso 1 1 calc R U . . .
C34 C 0.7743(3) 0.1361(3) 0.3690(3) 0.0825(9) Uani 1 1 d . . . . .
H20 H 0.851382 0.109503 0.397241 0.099 Uiso 1 1 calc R U . . .
C35 C 0.7334(4) 0.1535(3) 0.2688(3) 0.0920(10) Uani 1 1 d . . . . .
H17 H 0.784634 0.140466 0.229586 0.110 Uiso 1 1 calc R U . . .
C36 C 0.6187(4) 0.1896(3) 0.2259(3) 0.0901(10) Uani 1 1 d . . . . .
H18 H 0.592142 0.200958 0.157897 0.108 Uiso 1 1 calc R U . . .
C37 C 0.5415(3) 0.2096(3) 0.2837(2) 0.0714(7) Uani 1 1 d . . . . .
H19 H 0.461967 0.232141 0.253775 0.086 Uiso 1 1 calc R U . . .
C38 C 0.1520(3) -0.0401(3) 0.3016(3) 0.0809(8) Uani 1 1 d . . . . .
H24 H 0.117794 -0.128054 0.270083 0.097 Uiso 1 1 calc R U . . .
C39 C 0.2948(3) 0.0229(3) 0.3490(2) 0.0698(7) Uani 1 1 d . . . . .
H23 H 0.355382 -0.023309 0.348635 0.084 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 N2 1.371(3) . ?
N1 C18 1.378(4) . ?
N1 C4 1.437(4) . ?
N2 C5 1.337(3) . ?
N3 C5 1.329(3) . ?
N3 C19 1.383(3) . ?
C1 C16 1.359(6) . ?
C1 C2 1.366(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(5) . ?
C2 H4 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C17 1.372(4) . ?
C5 C6 1.491(4) . ?
C6 C7 1.364(4) . ?
C6 C24 1.388(4) . ?
C7 C8 1.392(4) . ?
C7 H11 0.9300 . ?
C8 C9 1.389(4) . ?
C8 H10 0.9300 . ?
C9 C25 1.381(4) . ?
C9 C10 1.494(3) . ?
C10 C11 1.354(3) . ?
C10 C26 1.499(4) . ?
C11 C12 1.489(4) . ?
C11 C32 1.496(3) . ?
C12 C13 1.381(4) . ?
C12 C39 1.385(4) . ?
C13 C14 1.369(4) . ?
C13 H22 0.9300 . ?
C14 C15 1.374(4) . ?
C14 H25 0.9300 . ?
C15 C38 1.363(5) . ?
C15 H2 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H28 0.9300 . ?
C17 H27 0.9300 . ?
C18 C19 1.406(4) . ?
C18 C23 1.410(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.374(5) . ?
C20 H8 0.9300 . ?
C21 C22 1.386(5) . ?
C21 H5 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H7 0.9300 . ?
C23 H6 0.9300 . ?
C24 C25 1.380(4) . ?
C24 H9 0.9300 . ?
C25 H26 0.9300 . ?
C26 C31 1.380(4) . ?
C26 C27 1.393(4) . ?
C27 C28 1.383(5) . ?
C27 H12 0.9300 . ?
C28 C29 1.363(5) . ?
C28 H13 0.9300 . ?
C29 C30 1.389(5) . ?
C29 H16 0.9300 . ?
C30 C31 1.384(4) . ?
C30 H15 0.9300 . ?
C31 H14 0.9300 . ?
C32 C33 1.382(4) . ?
C32 C37 1.397(4) . ?
C33 C34 1.375(4) . ?
C33 H21 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H20 0.9300 . ?
C35 C36 1.364(5) . ?
C35 H17 0.9300 . ?
C36 C37 1.390(4) . ?
C36 H18 0.9300 . ?
C37 H19 0.9300 . ?
C38 C39 1.389(4) . ?
C38 H24 0.9300 . ?
C39 H23 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
N2 N1 C18 122.0(2) . . ?
N2 N1 C4 114.1(2) . . ?
C18 N1 C4 123.5(2) . . ?
C5 N2 N1 115.6(2) . . ?
C5 N3 C19 115.9(2) . . ?
C16 C1 C2 120.0(3) . . ?
C16 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H4 120.0 . . ?
C3 C2 H4 120.0 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C17 120.3(3) . . ?
C3 C4 N1 119.3(2) . . ?
C17 C4 N1 120.4(3) . . ?
N3 C5 N2 127.5(2) . . ?
N3 C5 C6 117.8(2) . . ?
N2 C5 C6 114.7(2) . . ?
C7 C6 C24 118.8(2) . . ?
C7 C6 C5 121.5(2) . . ?
C24 C6 C5 119.5(2) . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H11 119.4 . . ?
C8 C7 H11 119.4 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H10 119.8 . . ?
C7 C8 H10 119.8 . . ?
C25 C9 C8 117.9(2) . . ?
C25 C9 C10 121.6(2) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 122.9(2) . . ?
C11 C10 C26 122.5(2) . . ?
C9 C10 C26 114.6(2) . . ?
C10 C11 C12 122.7(2) . . ?
C10 C11 C32 121.9(2) . . ?
C12 C11 C32 115.3(2) . . ?
C13 C12 C39 117.5(2) . . ?
C13 C12 C11 121.9(2) . . ?
C39 C12 C11 120.5(2) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H22 119.2 . . ?
C12 C13 H22 119.2 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H25 119.8 . . ?
C15 C14 H25 119.8 . . ?
C38 C15 C14 119.3(3) . . ?
C38 C15 H2 120.4 . . ?
C14 C15 H2 120.4 . . ?
C1 C16 C17 120.5(3) . . ?
C1 C16 H28 119.7 . . ?
C17 C16 H28 119.7 . . ?
C4 C17 C16 119.5(3) . . ?
C4 C17 H27 120.2 . . ?
C16 C17 H27 120.2 . . ?
N1 C18 C19 117.2(2) . . ?
N1 C18 C23 123.7(3) . . ?
C19 C18 C23 119.0(3) . . ?
N3 C19 C20 120.1(3) . . ?
N3 C19 C18 120.6(2) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H8 119.4 . . ?
C19 C20 H8 119.4 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H5 120.4 . . ?
C22 C21 H5 120.4 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H7 119.3 . . ?
C21 C22 H7 119.3 . . ?
C22 C23 C18 119.9(3) . . ?
C22 C23 H6 120.0 . . ?
C18 C23 H6 120.0 . . ?
C25 C24 C6 120.3(3) . . ?
C25 C24 H9 119.9 . . ?
C6 C24 H9 119.9 . . ?
C24 C25 C9 121.5(2) . . ?
C24 C25 H26 119.3 . . ?
C9 C25 H26 119.3 . . ?
C31 C26 C27 118.3(3) . . ?
C31 C26 C10 122.9(2) . . ?
C27 C26 C10 118.9(2) . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H12 119.7 . . ?
C26 C27 H12 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H13 119.7 . . ?
C27 C28 H13 119.7 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H16 120.3 . . ?
C30 C29 H16 120.3 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H15 119.9 . . ?
C29 C30 H15 119.9 . . ?
C26 C31 C30 120.8(3) . . ?
C26 C31 H14 119.6 . . ?
C30 C31 H14 119.6 . . ?
C33 C32 C37 118.0(2) . . ?
C33 C32 C11 122.4(2) . . ?
C37 C32 C11 119.6(2) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H21 119.0 . . ?
C32 C33 H21 119.0 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H20 120.5 . . ?
C33 C34 H20 120.5 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H17 119.6 . . ?
C34 C35 H17 119.6 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H18 119.9 . . ?
C37 C36 H18 119.9 . . ?
C36 C37 C32 120.0(3) . . ?
C36 C37 H19 120.0 . . ?
C32 C37 H19 120.0 . . ?
C15 C38 C39 120.4(3) . . ?
C15 C38 H24 119.8 . . ?
C39 C38 H24 119.8 . . ?
C12 C39 C38 120.7(3) . . ?
C12 C39 H23 119.6 . . ?
C38 C39 H23 119.6 . . ?
 
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
C18 N1 N2 C5 9.0(3) . . . . ?
C4 N1 N2 C5 -178.2(2) . . . . ?
C16 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C17 1.2(5) . . . . ?
C2 C3 C4 N1 -178.6(3) . . . . ?
N2 N1 C4 C3 -49.7(3) . . . . ?
C18 N1 C4 C3 123.1(3) . . . . ?
N2 N1 C4 C17 130.6(3) . . . . ?
C18 N1 C4 C17 -56.7(4) . . . . ?
C19 N3 C5 N2 -8.6(4) . . . . ?
C19 N3 C5 C6 169.1(2) . . . . ?
N1 N2 C5 N3 1.1(4) . . . . ?
N1 N2 C5 C6 -176.7(2) . . . . ?
N3 C5 C6 C7 -173.5(3) . . . . ?
N2 C5 C6 C7 4.5(4) . . . . ?
N3 C5 C6 C24 0.6(4) . . . . ?
N2 C5 C6 C24 178.7(3) . . . . ?
C24 C6 C7 C8 -1.3(4) . . . . ?
C5 C6 C7 C8 172.9(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C25 -0.2(4) . . . . ?
C7 C8 C9 C10 -176.8(2) . . . . ?
C25 C9 C10 C11 53.6(4) . . . . ?
C8 C9 C10 C11 -130.0(3) . . . . ?
C25 C9 C10 C26 -123.8(3) . . . . ?
C8 C9 C10 C26 52.7(3) . . . . ?
C9 C10 C11 C12 8.2(4) . . . . ?
C26 C10 C11 C12 -174.6(2) . . . . ?
C9 C10 C11 C32 -172.6(2) . . . . ?
C26 C10 C11 C32 4.6(4) . . . . ?
C10 C11 C12 C13 48.3(4) . . . . ?
C32 C11 C12 C13 -130.9(3) . . . . ?
C10 C11 C12 C39 -132.6(3) . . . . ?
C32 C11 C12 C39 48.2(3) . . . . ?
C39 C12 C13 C14 1.5(4) . . . . ?
C11 C12 C13 C14 -179.4(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C38 -2.1(5) . . . . ?
C2 C1 C16 C17 0.4(7) . . . . ?
C3 C4 C17 C16 -1.7(5) . . . . ?
N1 C4 C17 C16 178.1(3) . . . . ?
C1 C16 C17 C4 0.8(6) . . . . ?
N2 N1 C18 C19 -10.5(4) . . . . ?
C4 N1 C18 C19 177.4(2) . . . . ?
N2 N1 C18 C23 166.6(3) . . . . ?
C4 N1 C18 C23 -5.5(4) . . . . ?
C5 N3 C19 C20 -170.6(3) . . . . ?
C5 N3 C19 C18 6.5(4) . . . . ?
N1 C18 C19 N3 2.4(4) . . . . ?
C23 C18 C19 N3 -174.9(3) . . . . ?
N1 C18 C19 C20 179.5(3) . . . . ?
C23 C18 C19 C20 2.2(4) . . . . ?
N3 C19 C20 C21 175.4(3) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
N1 C18 C23 C22 -178.6(3) . . . . ?
C19 C18 C23 C22 -1.6(5) . . . . ?
C7 C6 C24 C25 0.4(4) . . . . ?
C5 C6 C24 C25 -174.0(3) . . . . ?
C6 C24 C25 C9 0.6(5) . . . . ?
C8 C9 C25 C24 -0.7(4) . . . . ?
C10 C9 C25 C24 175.8(3) . . . . ?
C11 C10 C26 C31 53.2(4) . . . . ?
C9 C10 C26 C31 -129.4(3) . . . . ?
C11 C10 C26 C27 -126.8(3) . . . . ?
C9 C10 C26 C27 50.5(3) . . . . ?
C31 C26 C27 C28 -2.6(4) . . . . ?
C10 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 C29 2.2(5) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C31 -2.3(5) . . . . ?
C27 C26 C31 C30 0.6(4) . . . . ?
C10 C26 C31 C30 -179.4(2) . . . . ?
C29 C30 C31 C26 1.8(4) . . . . ?
C10 C11 C32 C33 50.5(4) . . . . ?
C12 C11 C32 C33 -130.2(3) . . . . ?
C10 C11 C32 C37 -130.1(3) . . . . ?
C12 C11 C32 C37 49.2(3) . . . . ?
C37 C32 C33 C34 0.6(4) . . . . ?
C11 C32 C33 C34 180.0(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C35 C36 C37 C32 1.6(5) . . . . ?
C33 C32 C37 C36 -1.9(4) . . . . ?
C11 C32 C37 C36 178.7(3) . . . . ?
C14 C15 C38 C39 1.7(5) . . . . ?
C13 C12 C39 C38 -1.9(4) . . . . ?
C11 C12 C39 C38 179.0(3) . . . . ?
C15 C38 C39 C12 0.4(5) . . . . ?
 
_refine_diff_density_max    0.155
_refine_diff_density_min   -0.167
_refine_diff_density_rms    0.036



