data_C29
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum              'C26 H15 N3' 
_chemical_formula_weight          369.41

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
_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+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    14.9185(8)
_cell_length_b                    12.3307(5)
_cell_length_c                    18.6931(11)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3438.7(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     100228
_cell_measurement_theta_min       3.19
_cell_measurement_theta_max       25.68
 
_exptl_crystal_description        irregular
_exptl_crystal_colour             'translucent yellow'
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.427          
_exptl_crystal_F_000              1536
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.13
_exptl_absorpt_coefficient_mu     0.085
_exptl_absorpt_correction_type    none
_exptl_special_details
'crystal-to-detector distance 33 mm'
_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   
'Nonius Kappa-CCD area-detector diffractometer'  
_diffrn_measurement_method        
'two φ and four ω scans with 2° steps (436 frames)' 
_diffrn_standards_interval_time   0
_diffrn_standards_number          0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             100228
_diffrn_reflns_av_unetI/netI      0.0354
_diffrn_reflns_av_R_equivalents   0.0280
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.192
_diffrn_reflns_theta_max          25.681
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              3257
_reflns_number_gt                 2554
_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        'COLLECT (Nonius, 1998)'
_computing_cell_refinement        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction         'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXT (Sheldrick, 2015)' 
_computing_structure_refinement   'SHELXL (Sheldrick, 2015)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)' 
_computing_publication_material   
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)' 
 
_refine_special_details 
;
 Structure solved by intrinsic phasing and subsequent difference Fourier
 synthesis. Atoms N2 and N3 are partly disordered over the positions
 occupied by C5 and C25, respectively. The two sets of positions were
 refined with occupancy parameters constrained to sum to unity and 
 constraints (EXYZ and EADP) for N and C atoms occupying the same sites.
 All non-hydrogen atoms were refined with anisotropic displacement
 parameters. The H atoms were introduced at calculated positions and
 were treated as riding atoms with an isotropic displacement parameter
 equal to 1.2 times that of the parent atom.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+0.5678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3257
_refine_ls_number_parameters      263
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0632
_refine_ls_R_factor_gt            0.0455
_refine_ls_wR_factor_ref          0.1058
_refine_ls_wR_factor_gt           0.1001
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.047
_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 0.38145(10) 0.39346(11) 0.90189(8) 0.0376(4) Uani 1 1 d . . . . .
N2 N 0.31751(10) 0.34254(12) 0.86200(7) 0.0334(4) Uani 0.756(10) 1 d . . P . .
N2A N 0.43736(11) 0.43576(12) 0.85174(8) 0.0336(4) Uani 0.244(10) 1 d . . P . .
N3 N 0.41755(9) 0.29935(11) 0.64169(8) 0.0299(4) Uani 0.756(10) 1 d . . P . .
N3A N 0.27989(10) 0.45761(12) 0.64846(8) 0.0308(4) Uani 0.244(10) 1 d . . P . .
C3 C 0.32861(11) 0.35568(12) 0.78842(8) 0.0295(4) Uani 1 1 d . . . . .
C4 C 0.41261(10) 0.40862(12) 0.78107(8) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.43736(11) 0.43576(12) 0.85174(8) 0.0336(4) Uani 0.756(10) 1 d . . P . .
C5A C 0.31751(10) 0.34254(12) 0.86200(7) 0.0334(4) Uani 0.244(10) 1 d . . P . .
C6 C 0.50984(11) 0.50400(14) 0.86786(9) 0.0363(4) Uani 1 1 d . . . . .
H6 H 0.5225 0.5243 0.9158 0.044 Uiso 1 1 d R U . . .
C7 C 0.56121(11) 0.53956(14) 0.81327(9) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.6079 0.5899 0.8228 0.042 Uiso 1 1 calc R U . . .
C8 C 0.54719(11) 0.50343(13) 0.74160(9) 0.0317(4) Uani 1 1 d . . . . .
C9 C 0.47571(10) 0.43289(12) 0.72472(9) 0.0282(4) Uani 1 1 d . . . . .
C10 C 0.47405(10) 0.38498(12) 0.65442(9) 0.0271(4) Uani 1 1 d . . . . .
C11 C 0.53312(11) 0.42352(13) 0.60087(9) 0.0307(4) Uani 1 1 d . . . . .
C12 C 0.59917(11) 0.50275(14) 0.61845(9) 0.0358(4) Uani 1 1 d . . . . .
H12 H 0.6375 0.5307 0.5823 0.043 Uiso 1 1 calc R U . . .
C13 C 0.60720(11) 0.53823(14) 0.68683(10) 0.0361(4) Uani 1 1 d . . . . .
H13 H 0.6539 0.5875 0.6985 0.043 Uiso 1 1 calc R U . . .
C14 C 0.41402(11) 0.25865(13) 0.57558(9) 0.0323(4) Uani 1 1 d . . . . .
H14 H 0.3748 0.1995 0.5667 0.039 Uiso 1 1 d R U . . .
C15 C 0.46490(11) 0.29849(13) 0.51857(9) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.4575 0.2702 0.4717 0.041 Uiso 1 1 calc R U . . .
C16 C 0.52558(11) 0.37924(13) 0.53188(9) 0.0340(4) Uani 1 1 d . . . . .
H16 H 0.5627 0.4054 0.4944 0.041 Uiso 1 1 calc R U . . .
C17 C 0.25474(11) 0.32161(12) 0.74438(8) 0.0291(4) Uani 1 1 d . . . . .
C18 C 0.19084(11) 0.25120(13) 0.77453(9) 0.0317(4) Uani 1 1 d . . . . .
C19 C 0.19274(12) 0.22895(14) 0.84978(9) 0.0368(4) Uani 1 1 d . . . . .
H19 H 0.1512 0.1788 0.8695 0.044 Uiso 1 1 calc R U . . .
C20 C 0.25224(12) 0.27776(14) 0.89266(9) 0.0377(4) Uani 1 1 d . . . . .
H20 H 0.2497 0.2682 0.9430 0.045 Uiso 1 1 d R U . . .
C21 C 0.23806(10) 0.36277(12) 0.67325(8) 0.0281(4) Uani 1 1 d . . . . .
C22 C 0.17253(10) 0.31157(13) 0.62985(9) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.11628(11) 0.23044(13) 0.66038(10) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.0741 0.1935 0.6311 0.042 Uiso 1 1 calc R U . . .
C24 C 0.12256(11) 0.20565(13) 0.73076(10) 0.0355(4) Uani 1 1 d . . . . .
H24 H 0.0805 0.1569 0.7513 0.043 Uiso 1 1 calc R U . . .
C25 C 0.27989(10) 0.45761(12) 0.64846(8) 0.0308(4) Uani 0.756(10) 1 d . . P . .
H25 H 0.3200 0.4960 0.6786 0.037 Uiso 0.756(10) 1 d R U P . .
C25A C 0.41755(9) 0.29935(11) 0.64169(8) 0.0299(4) Uani 0.244(10) 1 d . . P . .
H25A H 0.3814 0.2694 0.6795 0.036 Uiso 0.244(10) 1 d R U P . .
C26 C 0.26283(11) 0.49471(14) 0.58107(9) 0.0331(4) Uani 1 1 d . . . . .
H26 H 0.2905 0.5598 0.5653 0.040 Uiso 1 1 d R U . . .
C27 C 0.20559(11) 0.43822(14) 0.53441(9) 0.0351(4) Uani 1 1 d . . . . .
H27 H 0.1981 0.4618 0.4864 0.042 Uiso 1 1 calc R U . . .
C28 C 0.16084(11) 0.34883(13) 0.55910(9) 0.0335(4) Uani 1 1 d . . . . .
H28 H 0.1212 0.3112 0.5280 0.040 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 N2A 1.359(2) . ?
N1 N2 1.364(2) . ?
N2 C20 1.384(2) . ?
N2 C3 1.395(2) . ?
N2A C6 1.403(2) . ?
N2A C4 1.412(2) . ?
N3 C14 1.335(2) . ?
N3 C10 1.372(2) . ?
N3A C26 1.364(2) . ?
N3A C21 1.404(2) . ?
C3 C4 1.420(2) . ?
C3 C17 1.438(2) . ?
C4 C9 1.444(2) . ?
C6 C7 1.349(2) . ?
C6 H6 0.9492 . ?
C7 C8 1.427(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(2) . ?
C8 C13 1.426(2) . ?
C9 C10 1.441(2) . ?
C10 C11 1.416(2) . ?
C11 C16 1.405(2) . ?
C11 C12 1.426(2) . ?
C12 C13 1.357(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 H14 0.9494 . ?
C15 C16 1.368(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.407(2) . ?
C17 C21 1.445(2) . ?
C18 C24 1.422(2) . ?
C18 C19 1.433(2) . ?
C19 C20 1.339(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9491 . ?
C21 C22 1.419(2) . ?
C22 C28 1.411(2) . ?
C22 C23 1.425(2) . ?
C23 C24 1.354(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.405(2) . ?
C26 H26 0.9493 . ?
C27 C28 1.369(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
 
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
N1 N2 C20 122.09(14) . . ?
N1 N2 C3 113.75(14) . . ?
C20 N2 C3 124.00(15) . . ?
N1 N2A C6 123.72(15) . . ?
N1 N2A C4 113.20(14) . . ?
C6 N2A C4 123.01(15) . . ?
C14 N3 C10 118.32(14) . . ?
C26 N3A C21 120.08(14) . . ?
N2 C3 C4 104.69(14) . . ?
N2 C3 C17 116.08(14) . . ?
C4 C3 C17 139.04(15) . . ?
C3 C4 C9 137.85(15) . . ?
C7 C6 N2A 118.04(16) . . ?
C7 C6 H6 121.0 . . ?
C6 C7 C8 121.68(16) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C13 119.94(15) . . ?
C9 C8 C7 120.85(15) . . ?
C13 C8 C7 119.20(15) . . ?
C8 C9 C10 118.00(14) . . ?
C8 C9 C4 117.20(14) . . ?
C10 C9 C4 124.68(15) . . ?
N3 C10 C11 121.20(15) . . ?
N3 C10 C9 118.97(14) . . ?
C11 C10 C9 119.77(15) . . ?
C16 C11 C10 117.96(15) . . ?
C16 C11 C12 122.21(15) . . ?
C10 C11 C12 119.81(15) . . ?
C13 C12 C11 119.94(16) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.60(16) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
N3 C14 C15 123.53(15) . . ?
N3 C14 H14 118.3 . . ?
C15 C14 H14 118.1 . . ?
C16 C15 C14 118.45(16) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C11 120.17(16) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C3 118.03(14) . . ?
C18 C17 C21 117.95(15) . . ?
C3 C17 C21 123.79(14) . . ?
C17 C18 C24 119.89(15) . . ?
C17 C18 C19 119.85(15) . . ?
C24 C18 C19 120.21(15) . . ?
C20 C19 C18 120.97(16) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 N2 118.55(16) . . ?
C19 C20 H20 120.7 . . ?
N2 C20 H20 120.7 . . ?
N3A C21 C22 119.22(14) . . ?
N3A C21 C17 121.32(14) . . ?
C22 C21 C17 119.25(14) . . ?
C28 C22 C21 118.44(14) . . ?
C28 C22 C23 122.08(15) . . ?
C21 C22 C23 119.30(15) . . ?
C24 C23 C22 120.45(16) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C18 121.30(16) . . ?
C23 C24 H24 119.4 . . ?
C18 C24 H24 119.4 . . ?
N3A C26 C27 121.35(16) . . ?
N3A C26 H26 119.2 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.09(16) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C22 121.20(15) . . ?
C27 C28 H28 119.4 . . ?
C22 C28 H28 119.4 . . ?
 
_refine_diff_density_max    0.149
_refine_diff_density_min   -0.209
_refine_diff_density_rms    0.047

_shelxl_version_number 2014-3



#===END

data_C30

_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C25.50 H15 Cl N2 S'
_chemical_formula_iupac                 ?
_chemical_formula_weight                416.90

_chemical_melting_point                 ?

_space_group_crystal_system             orthorhombic
_space_group_name_H-M_alt               'P c c n'
_space_group_name_Hall                  '-P 2ab 2ac'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y, z-1/2'

_cell_length_a                          11.2768(5)
_cell_length_b                          12.0743(4)
_cell_length_c                          27.7032(12)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            3772.1(3)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9051
_cell_measurement_theta_min             2.4711
_cell_measurement_theta_max             32.6831
_cell_measurement_temperature           100(2)

_exptl_crystal_description              platelet
_exptl_crystal_colour                   'translucent light yellow'
_exptl_crystal_size_max                 0.130
_exptl_crystal_size_mid                 0.080
_exptl_crystal_size_min                 0.060
_exptl_crystal_density_diffrn           1.468
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1720

_exptl_absorpt_coefficient_mu           0.329
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.757
_exptl_absorpt_correction_T_max         0.894

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100(2)

_diffrn_source                          'microfocus sealed X-ray tube'
_diffrn_source_type                     'Incoatec I\ms 70 W'
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'multilayer mirror optics'

_diffrn_measurement_device              'Kappa diffractometer'
_diffrn_measurement_device_type         'Bruker D8 Quest'
_diffrn_measurement_method              'φ and ω scans'

_diffrn_detector_type                   'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean        7.41

_diffrn_reflns_number                   104632
_diffrn_reflns_av_R_equivalents         0.0512
_diffrn_reflns_av_unetI/netI            0.0141
_diffrn_reflns_theta_min                2.24
_diffrn_reflns_theta_max                25.68
_diffrn_reflns_theta_full               25.68
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full    1.000
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -14
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -33
_diffrn_reflns_limit_l_max              33

_refine_special_details                 
;
;

_reflns_number_total                    3586
_reflns_number_gt                       3269
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0429
_refine_ls_R_factor_gt                  0.0392
_refine_ls_wR_factor_gt                 0.0944
_refine_ls_wR_factor_ref                0.0968
_refine_ls_goodness_of_fit_ref          1.063
_refine_ls_restrained_S_all             1.063
_refine_ls_number_reflns                3586
_refine_ls_number_parameters            267
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0339P)²+5.8157P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.584
_refine_diff_density_min                -0.448
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'
    Cl Cl 0.1484 0.1585
     'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement              'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution           'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material         ?

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.30694(4) 0.11017(4) 0.34566(2) 0.02010(13) Uani d . . . 1 . .
    Cl Cl1 0.83809(5) 0.16133(5) 0.08099(2) 0.03228(15) Uani d . . . 1 . .
    N N1 0.62783(14) 0.32890(13) 0.21379(6) 0.0176(3) Uani d . . . 1 . .
    N N2 0.54126(14) 0.28484(13) 0.24214(6) 0.0161(3) Uani d . . . 1 . .
    C C3 0.55465(16) 0.30711(15) 0.29128(7) 0.0155(4) Uani d . . . 1 . .
    C C4 0.65201(16) 0.38149(15) 0.29375(7) 0.0155(4) Uani d . . . 1 . .
    C C5 0.69694(17) 0.38353(15) 0.24559(7) 0.0165(4) Uani d . . . 1 . .
    C C6 0.48202(16) 0.24302(16) 0.32292(7) 0.0160(4) Uani d . . . 1 . .
    C C7 0.38825(17) 0.18307(15) 0.30286(7) 0.0176(4) Uani d . . . 1 . .
    C C8 0.37011(17) 0.17603(16) 0.25239(7) 0.0188(4) Uani d . . . 1 . .
    H H8 0.303264 0.138158 0.239618 0.023 Uiso calc U . R 1 . .
    C C9 0.45000(17) 0.22437(15) 0.22279(7) 0.0186(4) Uani d . . . 1 . .
    H H9 0.44299 0.216514 0.18879 0.022 Uiso calc U . R 1 . .
    C C10 0.49429(17) 0.22079(15) 0.37411(7) 0.0172(4) Uani d . . . 1 . .
    C C11 0.40188(17) 0.15273(16) 0.39139(7) 0.0185(4) Uani d . . . 1 . .
    C C12 0.39610(19) 0.11911(17) 0.43958(7) 0.0230(4) Uani d . . . 1 . .
    H H12 0.330899 0.076772 0.451022 0.028 Uiso calc U . R 1 . .
    C C13 0.4868(2) 0.14863(18) 0.47000(7) 0.0256(5) Uani d . . . 1 . .
    H H13 0.484193 0.126631 0.502908 0.031 Uiso calc U . R 1 . .
    C C14 0.58320(19) 0.21085(17) 0.45312(8) 0.0233(4) Uani d . . . 1 . .
    H H14 0.646557 0.228165 0.474422 0.028 Uiso calc U . R 1 . .
    C C15 0.58720(17) 0.24727(17) 0.40591(7) 0.0194(4) Uani d . . . 1 . .
    H H15 0.652536 0.2901 0.394955 0.023 Uiso calc U . R 1 . .
    C C16 0.70606(17) 0.45269(15) 0.32947(7) 0.0161(4) Uani d . . . 1 . .
    C C17 0.82131(17) 0.49162(15) 0.31872(7) 0.0173(4) Uani d . . . 1 . .
    C C18 0.87106(17) 0.47750(15) 0.27141(7) 0.0195(4) Uani d . . . 1 . .
    H H18 0.950296 0.500821 0.265725 0.023 Uiso calc U . R 1 . .
    C C19 0.80889(17) 0.43213(16) 0.23474(7) 0.0181(4) Uani d . . . 1 . .
    H H19 0.838897 0.432615 0.202697 0.022 Uiso calc U . R 1 . .
    C C20 0.64692(17) 0.49622(15) 0.37146(7) 0.0177(4) Uani d . . . 1 . .
    C C21 0.71268(19) 0.56026(17) 0.40537(7) 0.0216(4) Uani d . . . 1 . .
    C C22 0.83507(19) 0.58372(17) 0.39598(8) 0.0238(5) Uani d . . . 1 . .
    H H22 0.881006 0.621067 0.419669 0.029 Uiso calc U . R 1 . .
    C C23 0.88552(18) 0.55369(16) 0.35425(8) 0.0221(4) Uani d . . . 1 . .
    H H23 0.965498 0.57392 0.348049 0.027 Uiso calc U . R 1 . .
    C C24 0.6541(2) 0.60349(18) 0.44660(8) 0.0281(5) Uani d . . . 1 . .
    H H24 0.698377 0.6431 0.470099 0.034 Uiso calc U . R 1 . .
    C C25 0.5346(2) 0.58906(19) 0.45306(8) 0.0305(5) Uani d . . . 1 . .
    H H25 0.496819 0.61796 0.481004 0.037 Uiso calc U . R 1 . .
    C C26 0.4679(2) 0.53134(18) 0.41823(8) 0.0275(5) Uani d . . . 1 . .
    H H26 0.384623 0.523808 0.42214 0.033 Uiso calc U . R 1 . .
    C C27 0.52261(18) 0.48593(16) 0.37868(7) 0.0210(4) Uani d . . . 1 . .
    H H27 0.476436 0.446765 0.355633 0.025 Uiso calc U . R 1 . .
    C C28 0.75 0.25 0.11587(12) 0.0445(10) Uani d T P S 1 . .
    H H28A 0.801989 0.295055 0.136932 0.053 Uiso calc U P R 0.5 . .
    H H28B 0.698011 0.204947 0.136933 0.053 Uiso calc U P R 0.5 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 C11 . 1.736(2) ?
    S1 C7 . 1.738(2) ?
    Cl1 C28 . 1.7512(19) ?
    N1 C5 . 1.348(3) ?
    N1 N2 . 1.361(2) ?
    N2 C9 . 1.371(2) ?
    N2 C3 . 1.396(2) ?
    C3 C4 . 1.420(3) ?
    C3 C6 . 1.428(3) ?
    C4 C5 . 1.427(3) ?
    C4 C16 . 1.446(3) ?
    C5 C19 . 1.424(3) ?
    C6 C7 . 1.397(3) ?
    C6 C10 . 1.450(3) ?
    C7 C8 . 1.416(3) ?
    C8 C9 . 1.351(3) ?
    C8 H8 . 0.95 ?
    C9 H9 . 0.95 ?
    C10 C15 . 1.406(3) ?
    C10 C11 . 1.411(3) ?
    C11 C12 . 1.397(3) ?
    C12 C13 . 1.372(3) ?
    C12 H12 . 0.95 ?
    C13 C14 . 1.402(3) ?
    C13 H13 . 0.95 ?
    C14 C15 . 1.380(3) ?
    C14 H14 . 0.95 ?
    C15 H15 . 0.95 ?
    C16 C17 . 1.414(3) ?
    C16 C20 . 1.440(3) ?
    C17 C23 . 1.433(3) ?
    C17 C18 . 1.436(3) ?
    C18 C19 . 1.351(3) ?
    C18 H18 . 0.95 ?
    C19 H19 . 0.95 ?
    C20 C27 . 1.421(3) ?
    C20 C21 . 1.425(3) ?
    C21 C24 . 1.419(3) ?
    C21 C22 . 1.433(3) ?
    C22 C23 . 1.338(3) ?
    C22 H22 . 0.95 ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.370(3) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.408(3) ?
    C25 H25 . 0.95 ?
    C26 C27 . 1.372(3) ?
    C26 H26 . 0.95 ?
    C27 H27 . 0.95 ?
    C28 H28A . 0.99 ?
    C28 H28B . 0.99 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C11 S1 C7 . . 91.30(9) ?
    C5 N1 N2 . . 103.22(15) ?
    N1 N2 C9 . . 121.39(16) ?
    N1 N2 C3 . . 114.20(15) ?
    C9 N2 C3 . . 124.41(16) ?
    N2 C3 C4 . . 104.62(16) ?
    N2 C3 C6 . . 115.62(16) ?
    C4 C3 C6 . . 139.18(18) ?
    C3 C4 C5 . . 103.91(16) ?
    C3 C4 C16 . . 137.31(18) ?
    C5 C4 C16 . . 118.68(17) ?
    N1 C5 C19 . . 125.17(18) ?
    N1 C5 C4 . . 113.39(17) ?
    C19 C5 C4 . . 121.27(18) ?
    C7 C6 C3 . . 118.09(17) ?
    C7 C6 C10 . . 111.45(17) ?
    C3 C6 C10 . . 130.25(17) ?
    C6 C7 C8 . . 122.25(18) ?
    C6 C7 S1 . . 112.96(15) ?
    C8 C7 S1 . . 124.55(15) ?
    C9 C8 C7 . . 118.51(18) ?
    C9 C8 H8 . . 120.7 ?
    C7 C8 H8 . . 120.7 ?
    C8 C9 N2 . . 119.57(18) ?
    C8 C9 H9 . . 120.2 ?
    N2 C9 H9 . . 120.2 ?
    C15 C10 C11 . . 118.06(18) ?
    C15 C10 C6 . . 129.95(18) ?
    C11 C10 C6 . . 111.66(17) ?
    C12 C11 C10 . . 121.87(18) ?
    C12 C11 S1 . . 125.62(15) ?
    C10 C11 S1 . . 112.35(15) ?
    C13 C12 C11 . . 118.47(19) ?
    C13 C12 H12 . . 120.8 ?
    C11 C12 H12 . . 120.8 ?
    C12 C13 C14 . . 120.81(19) ?
    C12 C13 H13 . . 119.6 ?
    C14 C13 H13 . . 119.6 ?
    C15 C14 C13 . . 120.80(19) ?
    C15 C14 H14 . . 119.6 ?
    C13 C14 H14 . . 119.6 ?
    C14 C15 C10 . . 119.80(19) ?
    C14 C15 H15 . . 120.1 ?
    C10 C15 H15 . . 120.1 ?
    C17 C16 C20 . . 118.33(17) ?
    C17 C16 C4 . . 116.17(17) ?
    C20 C16 C4 . . 125.08(17) ?
    C16 C17 C23 . . 119.57(18) ?
    C16 C17 C18 . . 120.80(18) ?
    C23 C17 C18 . . 119.43(18) ?
    C19 C18 C17 . . 122.14(18) ?
    C19 C18 H18 . . 118.9 ?
    C17 C18 H18 . . 118.9 ?
    C18 C19 C5 . . 117.94(18) ?
    C18 C19 H19 . . 121.0 ?
    C5 C19 H19 . . 121.0 ?
    C27 C20 C21 . . 117.89(18) ?
    C27 C20 C16 . . 122.58(18) ?
    C21 C20 C16 . . 119.31(18) ?
    C24 C21 C20 . . 119.19(19) ?
    C24 C21 C22 . . 121.48(19) ?
    C20 C21 C22 . . 119.27(19) ?
    C23 C22 C21 . . 120.84(19) ?
    C23 C22 H22 . . 119.6 ?
    C21 C22 H22 . . 119.6 ?
    C22 C23 C17 . . 121.33(19) ?
    C22 C23 H23 . . 119.3 ?
    C17 C23 H23 . . 119.3 ?
    C25 C24 C21 . . 121.1(2) ?
    C25 C24 H24 . . 119.5 ?
    C21 C24 H24 . . 119.5 ?
    C24 C25 C26 . . 119.9(2) ?
    C24 C25 H25 . . 120.1 ?
    C26 C25 H25 . . 120.1 ?
    C27 C26 C25 . . 120.3(2) ?
    C27 C26 H26 . . 119.8 ?
    C25 C26 H26 . . 119.8 ?
    C26 C27 C20 . . 121.4(2) ?
    C26 C27 H27 . . 119.3 ?
    C20 C27 H27 . . 119.3 ?
    Cl1 C28 Cl1 . 2_655 113.02(19) ?
    Cl1 C28 H28A . . 109.0 ?
    Cl1 C28 H28A 2_655 . 109.0 ?
    Cl1 C28 H28B . . 109.0 ?
    Cl1 C28 H28B 2_655 . 109.0 ?
    H28A C28 H28B . . 107.8 ?



#===END

data_C35

_chemical_name_systematic               ?
_chemical_name_common                  ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C32 H19 N3'
_chemical_formula_iupac                 ?
_chemical_formula_weight                445.50

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 1 21/c 1'
_space_group_name_Hall                  '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'

_cell_length_a                          11.0041(9)
_cell_length_b                          15.3437(9)
_cell_length_c                          12.9414(9)
_cell_angle_alpha                       90
_cell_angle_beta                        103.077(3)
_cell_angle_gamma                       90
_cell_volume                            2128.4(3)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           9876
_cell_measurement_theta_min             2.3178
_cell_measurement_theta_max             30.4914
_cell_measurement_temperature           100(2)

_exptl_crystal_description              platelet
_exptl_crystal_colour                   yellow-green
_exptl_crystal_size_max                 0.132
_exptl_crystal_size_mid                 0.108
_exptl_crystal_size_min                 0.064
_exptl_crystal_density_diffrn           1.390
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    928

_exptl_absorpt_coefficient_mu           0.082
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.69
_exptl_absorpt_correction_T_max         0.75

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100(2)

_diffrn_source                          'microfocus sealed X-ray tube'
_diffrn_source_type                     'Incoatec I\ms 70 W'
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'multilayer mirror optics'

_diffrn_measurement_device              'Kappa diffractometer'
_diffrn_measurement_device_type         'Bruker D8 Quest'
_diffrn_measurement_method              'φ and ω scans'

_diffrn_detector_type                   'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean        7.41

_diffrn_reflns_number                   68551
_diffrn_reflns_av_R_equivalents         0.0556
_diffrn_reflns_av_unetI/netI            0.0182
_diffrn_reflns_theta_min                2.32
_diffrn_reflns_theta_max                25.67
_diffrn_reflns_theta_full               25.67
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full    0.998
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              18
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15

_refine_special_details                 
;
;

_reflns_number_total                    4036
_reflns_number_gt                       3451
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0450
_refine_ls_R_factor_gt                  0.0375
_refine_ls_wR_factor_gt                 0.0934
_refine_ls_wR_factor_ref                0.1004
_refine_ls_goodness_of_fit_ref          1.032
_refine_ls_restrained_S_all             1.032
_refine_ls_number_reflns                4036
_refine_ls_number_parameters            316
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0469P)²+0.8932P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.427
_refine_diff_density_min                -0.210
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'

_computing_data_collection              'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement              
    'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction               
    'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution           'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material         ?

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.50505(11) 0.50042(7) 0.33883(9) 0.0268(3) Uani d . . . 1 . .
    N N2 0.49610(10) 0.41247(7) 0.34717(8) 0.0242(2) Uani d . . . 1 . .
    N N3 0.85508(11) 0.30809(8) 0.51885(9) 0.0290(3) Uani d . . . 1 . .
    C C1 0.58606(12) 0.37583(9) 0.42877(10) 0.0229(3) Uani d . . . 1 . .
    C C2 0.66802(12) 0.44572(8) 0.46774(10) 0.0235(3) Uani d . . . 1 . .
    C C3 0.60729(13) 0.51984(9) 0.41408(10) 0.0251(3) Uani d . . . 1 . .
    C C4 0.65101(14) 0.60592(9) 0.44144(11) 0.0298(3) Uani d . . . 1 . .
    H H4 0.606742 0.655138 0.407647 0.036 Uiso calc U . R 1 . .
    C C5 0.75757(14) 0.61570(9) 0.51705(11) 0.0319(3) Uani d . . . 1 . .
    H H5 0.784154 0.672713 0.540468 0.038 Uiso calc U . R 1 . .
    C C6 0.83109(14) 0.54263(9) 0.56257(11) 0.0295(3) Uani d . . . 1 . .
    C C7 0.79103(13) 0.45632(9) 0.53453(10) 0.0256(3) Uani d . . . 1 . .
    C C8 0.87968(13) 0.38698(9) 0.56689(10) 0.0270(3) Uani d . . . 1 . .
    C C9 0.99268(13) 0.40341(10) 0.64263(11) 0.0323(3) Uani d . . . 1 . .
    C C10 1.02343(15) 0.49017(11) 0.67702(12) 0.0380(4) Uani d . . . 1 . .
    H H10 1.097328 0.501307 0.729561 0.046 Uiso calc U . R 1 . .
    C C11 0.94809(14) 0.55699(10) 0.63537(12) 0.0357(3) Uani d . . . 1 . .
    H H11 0.973516 0.614987 0.654967 0.043 Uiso calc U . R 1 . .
    C C12 0.93468(14) 0.24371(10) 0.55115(12) 0.0341(3) Uani d . . . 1 . .
    H H12 0.917917 0.188804 0.516961 0.041 Uiso calc U . R 1 . .
    C C13 1.04244(15) 0.25167(11) 0.63294(13) 0.0396(4) Uani d . . . 1 . .
    H H13 1.093317 0.202442 0.657112 0.048 Uiso calc U . R 1 . .
    C C14 1.07207(15) 0.33177(11) 0.67665(12) 0.0393(4) Uani d . . . 1 . .
    H H14 1.146221 0.339435 0.730083 0.047 Uiso calc U . R 1 . .
    C C15 0.41410(12) 0.36334(9) 0.27203(10) 0.0252(3) Uani d . . . 1 . .
    C C16 0.42037(13) 0.27555(9) 0.28373(10) 0.0261(3) Uani d . . . 1 . .
    H H16 0.370555 0.240284 0.230115 0.031 Uiso calc U . R 1 . .
    C C17 0.49815(12) 0.23396(9) 0.37263(10) 0.0246(3) Uani d . . . 1 . .
    C C18 0.57276(12) 0.28545(8) 0.45238(10) 0.0233(3) Uani d . . . 1 . .
    C C19 0.62765(12) 0.24560(9) 0.55287(10) 0.0238(3) Uani d . . . 1 . .
    C C20 0.63090(12) 0.15307(9) 0.55915(11) 0.0258(3) Uani d . . . 1 . .
    C C21 0.57214(13) 0.10277(9) 0.46941(11) 0.0277(3) Uani d . . . 1 . .
    H H21 0.581889 0.04123 0.471032 0.033 Uiso calc U . R 1 . .
    C C22 0.50249(13) 0.14138(9) 0.38169(11) 0.0272(3) Uani d . . . 1 . .
    H H22 0.456181 0.106518 0.325785 0.033 Uiso calc U . R 1 . .
    C C23 0.67103(12) 0.29424(9) 0.64670(10) 0.0255(3) Uani d . . . 1 . .
    H H23 0.662421 0.355861 0.645144 0.031 Uiso calc U . R 1 . .
    C C24 0.72543(13) 0.25341(9) 0.73998(11) 0.0290(3) Uani d . . . 1 . .
    H H24 0.754776 0.287029 0.802279 0.035 Uiso calc U . R 1 . .
    C C25 0.73810(13) 0.16245(10) 0.74418(11) 0.0307(3) Uani d . . . 1 . .
    H H25 0.780444 0.134958 0.807974 0.037 Uiso calc U . R 1 . .
    C C26 0.68938(13) 0.11329(9) 0.65623(11) 0.0297(3) Uani d . . . 1 . .
    H H26 0.694959 0.051557 0.660507 0.036 Uiso calc U . R 1 . .
    C C27 0.32859(12) 0.40669(9) 0.18200(11) 0.0263(3) Uani d . . . 1 . .
    C C28 0.31393(13) 0.36937(9) 0.08127(11) 0.0290(3) Uani d . . . 1 . .
    H H28 0.362606 0.320183 0.071601 0.035 Uiso calc U . R 1 . .
    C C29 0.22840(14) 0.40402(10) -0.00472(11) 0.0347(3) Uani d . . . 1 . .
    H H29 0.218652 0.378378 -0.072916 0.042 Uiso calc U . R 1 . .
    C C30 0.15743(14) 0.47578(11) 0.00882(12) 0.0363(4) Uani d . . . 1 . .
    H H30 0.099047 0.499434 -0.049987 0.044 Uiso calc U . R 1 . .
    C C31 0.17179(13) 0.51311(10) 0.10857(12) 0.0345(3) Uani d . . . 1 . .
    H H31 0.122679 0.562139 0.117988 0.041 Uiso calc U . R 1 . .
    C C32 0.25695(13) 0.47938(9) 0.19401(11) 0.0297(3) Uani d . . . 1 . .
    H H32 0.266947 0.505911 0.261739 0.036 Uiso calc U . R 1 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C3 . 1.3443(18) ?
    N1 N2 . 1.3591(15) ?
    N2 C15 . 1.3896(17) ?
    N2 C1 . 1.3922(17) ?
    N3 C12 . 1.3237(19) ?
    N3 C8 . 1.3598(18) ?
    C1 C2 . 1.4185(18) ?
    C1 C18 . 1.4346(18) ?
    C2 C3 . 1.4185(18) ?
    C2 C7 . 1.4410(19) ?
    C3 C4 . 1.4227(19) ?
    C4 C5 . 1.355(2) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.429(2) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.4168(19) ?
    C6 C11 . 1.430(2) ?
    C7 C8 . 1.440(2) ?
    C8 C9 . 1.421(2) ?
    C9 C14 . 1.411(2) ?
    C9 C10 . 1.420(2) ?
    C10 C11 . 1.352(2) ?
    C10 H10 . 0.95 ?
    C11 H11 . 0.95 ?
    C12 C13 . 1.405(2) ?
    C12 H12 . 0.95 ?
    C13 C14 . 1.361(2) ?
    C13 H13 . 0.95 ?
    C14 H14 . 0.95 ?
    C15 C16 . 1.3555(19) ?
    C15 C27 . 1.4796(18) ?
    C16 C17 . 1.4206(19) ?
    C16 H16 . 0.95 ?
    C17 C18 . 1.4070(18) ?
    C17 C22 . 1.4252(19) ?
    C18 C19 . 1.4403(18) ?
    C19 C23 . 1.4131(18) ?
    C19 C20 . 1.4222(19) ?
    C20 C26 . 1.4139(19) ?
    C20 C21 . 1.4222(19) ?
    C21 C22 . 1.354(2) ?
    C21 H21 . 0.95 ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.3716(19) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.402(2) ?
    C24 H24 . 0.95 ?
    C25 C26 . 1.370(2) ?
    C25 H25 . 0.95 ?
    C26 H26 . 0.95 ?
    C27 C32 . 1.395(2) ?
    C27 C28 . 1.3994(19) ?
    C28 C29 . 1.390(2) ?
    C28 H28 . 0.95 ?
    C29 C30 . 1.384(2) ?
    C29 H29 . 0.95 ?
    C30 C31 . 1.388(2) ?
    C30 H30 . 0.95 ?
    C31 C32 . 1.378(2) ?
    C31 H31 . 0.95 ?
    C32 H32 . 0.95 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C3 N1 N2 . . 103.08(11) ?
    N1 N2 C15 . . 122.03(11) ?
    N1 N2 C1 . . 114.16(11) ?
    C15 N2 C1 . . 123.33(11) ?
    C12 N3 C8 . . 118.10(13) ?
    N2 C1 C2 . . 104.49(11) ?
    N2 C1 C18 . . 117.56(11) ?
    C2 C1 C18 . . 137.93(12) ?
    C3 C2 C1 . . 103.93(11) ?
    C3 C2 C7 . . 118.54(12) ?
    C1 C2 C7 . . 137.22(12) ?
    N1 C3 C2 . . 113.66(12) ?
    N1 C3 C4 . . 124.51(12) ?
    C2 C3 C4 . . 121.81(12) ?
    C5 C4 C3 . . 118.12(13) ?
    C5 C4 H4 . . 120.9 ?
    C3 C4 H4 . . 120.9 ?
    C4 C5 C6 . . 121.83(13) ?
    C4 C5 H5 . . 119.1 ?
    C6 C5 H5 . . 119.1 ?
    C7 C6 C5 . . 120.89(13) ?
    C7 C6 C11 . . 119.62(14) ?
    C5 C6 C11 . . 119.47(13) ?
    C6 C7 C8 . . 117.71(13) ?
    C6 C7 C2 . . 117.04(12) ?
    C8 C7 C2 . . 125.01(12) ?
    N3 C8 C9 . . 121.73(13) ?
    N3 C8 C7 . . 118.23(12) ?
    C9 C8 C7 . . 119.94(13) ?
    C14 C9 C10 . . 123.07(14) ?
    C14 C9 C8 . . 117.41(14) ?
    C10 C9 C8 . . 119.45(14) ?
    C11 C10 C9 . . 120.33(14) ?
    C11 C10 H10 . . 119.8 ?
    C9 C10 H10 . . 119.8 ?
    C10 C11 C6 . . 121.70(14) ?
    C10 C11 H11 . . 119.1 ?
    C6 C11 H11 . . 119.1 ?
    N3 C12 C13 . . 123.95(15) ?
    N3 C12 H12 . . 118.0 ?
    C13 C12 H12 . . 118.0 ?
    C14 C13 C12 . . 118.26(15) ?
    C14 C13 H13 . . 120.9 ?
    C12 C13 H13 . . 120.9 ?
    C13 C14 C9 . . 120.03(14) ?
    C13 C14 H14 . . 120.0 ?
    C9 C14 H14 . . 120.0 ?
    C16 C15 N2 . . 116.90(12) ?
    C16 C15 C27 . . 122.81(12) ?
    N2 C15 C27 . . 120.25(12) ?
    C15 C16 C17 . . 122.88(12) ?
    C15 C16 H16 . . 118.6 ?
    C17 C16 H16 . . 118.6 ?
    C18 C17 C16 . . 119.11(12) ?
    C18 C17 C22 . . 119.75(12) ?
    C16 C17 C22 . . 121.14(12) ?
    C17 C18 C1 . . 117.21(12) ?
    C17 C18 C19 . . 118.67(12) ?
    C1 C18 C19 . . 124.09(12) ?
    C23 C19 C20 . . 118.61(12) ?
    C23 C19 C18 . . 122.87(12) ?
    C20 C19 C18 . . 118.39(12) ?
    C26 C20 C19 . . 118.83(13) ?
    C26 C20 C21 . . 121.52(12) ?
    C19 C20 C21 . . 119.61(12) ?
    C22 C21 C20 . . 120.91(12) ?
    C22 C21 H21 . . 119.5 ?
    C20 C21 H21 . . 119.5 ?
    C21 C22 C17 . . 120.47(13) ?
    C21 C22 H22 . . 119.8 ?
    C17 C22 H22 . . 119.8 ?
    C24 C23 C19 . . 120.69(13) ?
    C24 C23 H23 . . 119.7 ?
    C19 C23 H23 . . 119.7 ?
    C23 C24 C25 . . 120.56(13) ?
    C23 C24 H24 . . 119.7 ?
    C25 C24 H24 . . 119.7 ?
    C26 C25 C24 . . 119.94(13) ?
    C26 C25 H25 . . 120.0 ?
    C24 C25 H25 . . 120.0 ?
    C25 C26 C20 . . 120.97(13) ?
    C25 C26 H26 . . 119.5 ?
    C20 C26 H26 . . 119.5 ?
    C32 C27 C28 . . 118.82(13) ?
    C32 C27 C15 . . 123.14(12) ?
    C28 C27 C15 . . 117.92(12) ?
    C29 C28 C27 . . 120.24(14) ?
    C29 C28 H28 . . 119.9 ?
    C27 C28 H28 . . 119.9 ?
    C30 C29 C28 . . 120.15(14) ?
    C30 C29 H29 . . 119.9 ?
    C28 C29 H29 . . 119.9 ?
    C29 C30 C31 . . 119.83(14) ?
    C29 C30 H30 . . 120.1 ?
    C31 C30 H30 . . 120.1 ?
    C32 C31 C30 . . 120.31(14) ?
    C32 C31 H31 . . 119.8 ?
    C30 C31 H31 . . 119.8 ?
    C31 C32 C27 . . 120.65(14) ?
    C31 C32 H32 . . 119.7 ?
    C27 C32 H32 . . 119.7 ?



#===END

data_C36

_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C27 H16 N2'
_chemical_formula_iupac                 ?
_chemical_formula_weight                368.42

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 1 21/c 1'
_space_group_name_Hall                  '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'

_cell_length_a                          7.8038(2)
_cell_length_b                          17.4799(5)
_cell_length_c                          13.0285(3)
_cell_angle_alpha                       90
_cell_angle_beta                        96.2329(12)
_cell_angle_gamma                       90
_cell_volume                            1766.71(8)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           9891
_cell_measurement_theta_min             2.3277
_cell_measurement_theta_max             30.4541
_cell_measurement_temperature           100(2)

_exptl_crystal_description              platelet
_exptl_crystal_colour                   'translucent intense yellow-orange'
_exptl_crystal_size_max                 0.146
_exptl_crystal_size_mid                 0.134
_exptl_crystal_size_min                 0.074
_exptl_crystal_density_diffrn           1.385
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    768

_exptl_absorpt_coefficient_mu           0.081
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min         0.63
_exptl_absorpt_correction_T_max         0.75

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100(2)

_diffrn_source                          'microfocus sealed X-ray tube'
_diffrn_source_type                     'Incoatec I\ms 70 W'
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'multilayer mirror optics'

_diffrn_measurement_device              'Kappa diffractometer'
_diffrn_measurement_device_type         'Bruker D8 Quest'
_diffrn_measurement_method              'φ and ω scans'

_diffrn_detector_type                   'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean        7.41

_diffrn_reflns_number                   37573
_diffrn_reflns_av_R_equivalents         0.0538
_diffrn_reflns_av_unetI/netI            0.0223
_diffrn_reflns_theta_min                2.81
_diffrn_reflns_theta_max                25.68
_diffrn_reflns_theta_full               25.68
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full    0.993
_diffrn_reflns_limit_h_min              -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              -21
_diffrn_reflns_limit_k_max              21
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              15

_refine_special_details                 
;
;

_reflns_number_total                    3337
_reflns_number_gt                       2878
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0471
_refine_ls_R_factor_gt                  0.0399
_refine_ls_wR_factor_gt                 0.0984
_refine_ls_wR_factor_ref                0.1041
_refine_ls_goodness_of_fit_ref          1.049
_refine_ls_restrained_S_all             1.049
_refine_ls_number_reflns                3337
_refine_ls_number_parameters            262
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0449P)²+0.9392P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.421
_refine_diff_density_min                -0.184
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'

_computing_data_collection              'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement              'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction               'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution           'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material         ?

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.19522(16) 0.55972(7) 0.53339(9) 0.0248(3) Uani d . . . 1 . .
    N N2 0.25918(15) 0.50684(7) 0.60331(9) 0.0220(3) Uani d . . . 1 . .
    C C3 0.42856(18) 0.51876(8) 0.64250(10) 0.0199(3) Uani d . . . 1 . .
    C C4 0.47546(18) 0.58906(8) 0.59917(10) 0.0205(3) Uani d . . . 1 . .
    C C5 0.32759(19) 0.60818(8) 0.52942(11) 0.0224(3) Uani d . . . 1 . .
    C C6 0.3270(2) 0.67043(9) 0.45869(11) 0.0253(3) Uani d . . . 1 . .
    H H6 0.224762 0.685564 0.417404 0.03 Uiso calc U . R 1 . .
    C C7 0.4776(2) 0.70678(8) 0.45299(11) 0.0250(3) Uani d . . . 1 . .
    H H7 0.484049 0.744423 0.400958 0.03 Uiso calc U . R 1 . .
    C C8 0.6290(2) 0.69085(8) 0.52258(11) 0.0244(3) Uani d . . . 1 . .
    C C9 0.62478(19) 0.63858(8) 0.60615(11) 0.0215(3) Uani d . . . 1 . .
    C C10 0.76595(19) 0.64142(8) 0.68746(11) 0.0220(3) Uani d . . . 1 . .
    C C11 0.92348(19) 0.67479(9) 0.66517(12) 0.0255(3) Uani d . . . 1 . .
    C C12 0.9293(2) 0.71747(9) 0.57363(12) 0.0288(4) Uani d . . . 1 . .
    H H12 1.035795 0.738272 0.557796 0.035 Uiso calc U . R 1 . .
    C C13 0.7840(2) 0.72913(9) 0.50787(12) 0.0280(3) Uani d . . . 1 . .
    H H13 0.786755 0.763356 0.451433 0.034 Uiso calc U . R 1 . .
    C C14 0.75521(19) 0.61687(8) 0.79331(11) 0.0216(3) Uani d . . . 1 . .
    C C15 0.9092(2) 0.60881(8) 0.86139(12) 0.0251(3) Uani d . . . 1 . .
    C C16 1.0711(2) 0.63238(9) 0.82839(13) 0.0304(4) Uani d . . . 1 . .
    H H16 1.175167 0.623543 0.871708 0.036 Uiso calc U . R 1 . .
    C C17 1.0758(2) 0.66677(9) 0.73680(13) 0.0310(4) Uani d . . . 1 . .
    H H17 1.182168 0.686271 0.718862 0.037 Uiso calc U . R 1 . .
    C C18 0.59677(19) 0.60573(8) 0.83535(11) 0.0223(3) Uani d . . . 1 . .
    H H18 0.491557 0.614747 0.79321 0.027 Uiso calc U . R 1 . .
    C C19 0.5921(2) 0.58223(9) 0.93542(11) 0.0262(3) Uani d . . . 1 . .
    H H19 0.484273 0.57574 0.961824 0.031 Uiso calc U . R 1 . .
    C C20 0.7457(2) 0.56768(9) 0.99926(12) 0.0291(4) Uani d . . . 1 . .
    H H20 0.742006 0.547927 1.066909 0.035 Uiso calc U . R 1 . .
    C C21 0.9009(2) 0.58230(9) 0.96290(12) 0.0284(4) Uani d . . . 1 . .
    H H21 1.004675 0.574408 1.006917 0.034 Uiso calc U . R 1 . .
    C C22 0.15638(19) 0.44819(9) 0.63319(12) 0.0266(3) Uani d . . . 1 . .
    H H22 0.039547 0.443883 0.604521 0.032 Uiso calc U . R 1 . .
    C C23 0.2247(2) 0.39751(9) 0.70339(12) 0.0264(3) Uani d . . . 1 . .
    H H23 0.1534 0.359226 0.728338 0.032 Uiso calc U . R 1 . .
    C C24 0.40430(19) 0.40045(8) 0.74123(11) 0.0234(3) Uani d . . . 1 . .
    C C25 0.51049(19) 0.45890(8) 0.70673(10) 0.0206(3) Uani d . . . 1 . .
    C C26 0.68988(19) 0.45385(8) 0.73177(11) 0.0224(3) Uani d . . . 1 . .
    H H26 0.763226 0.489958 0.703944 0.027 Uiso calc U . R 1 . .
    C C27 0.7601(2) 0.39702(9) 0.79628(11) 0.0267(3) Uani d . . . 1 . .
    H H27 0.8815 0.394446 0.813269 0.032 Uiso calc U . R 1 . .
    C C28 0.6532(2) 0.34275(9) 0.83717(12) 0.0300(4) Uani d . . . 1 . .
    H H28 0.701631 0.305443 0.884808 0.036 Uiso calc U . R 1 . .
    C C29 0.4796(2) 0.34365(9) 0.80839(12) 0.0287(4) Uani d . . . 1 . .
    H H29 0.408649 0.305493 0.833997 0.034 Uiso calc U . R 1 . .


_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C5 . 1.341(2) ?
    N1 N2 . 1.3546(17) ?
    N2 C3 . 1.3802(18) ?
    N2 C22 . 1.3834(19) ?
    C3 C4 . 1.417(2) ?
    C3 C25 . 1.445(2) ?
    C4 C5 . 1.4288(19) ?
    C4 C9 . 1.447(2) ?
    C5 C6 . 1.426(2) ?
    C6 C7 . 1.345(2) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.436(2) ?
    C7 H7 . 0.95 ?
    C8 C13 . 1.414(2) ?
    C8 C9 . 1.424(2) ?
    C9 C10 . 1.444(2) ?
    C10 C11 . 1.419(2) ?
    C10 C14 . 1.455(2) ?
    C11 C12 . 1.412(2) ?
    C11 C17 . 1.436(2) ?
    C12 C13 . 1.360(2) ?
    C12 H12 . 0.95 ?
    C13 H13 . 0.95 ?
    C14 C18 . 1.419(2) ?
    C14 C15 . 1.421(2) ?
    C15 C21 . 1.409(2) ?
    C15 C16 . 1.438(2) ?
    C16 C17 . 1.340(2) ?
    C16 H16 . 0.95 ?
    C17 H17 . 0.95 ?
    C18 C19 . 1.371(2) ?
    C18 H18 . 0.95 ?
    C19 C20 . 1.406(2) ?
    C19 H19 . 0.95 ?
    C20 C21 . 1.372(2) ?
    C20 H20 . 0.95 ?
    C21 H21 . 0.95 ?
    C22 C23 . 1.342(2) ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.435(2) ?
    C23 H23 . 0.95 ?
    C24 C29 . 1.409(2) ?
    C24 C25 . 1.419(2) ?
    C25 C26 . 1.405(2) ?
    C26 C27 . 1.376(2) ?
    C26 H26 . 0.95 ?
    C27 C28 . 1.406(2) ?
    C27 H27 . 0.95 ?
    C28 C29 . 1.366(2) ?
    C28 H28 . 0.95 ?
    C29 H29 . 0.95 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C5 N1 N2 . . 103.17(11) ?
    N1 N2 C3 . . 114.45(12) ?
    N1 N2 C22 . . 120.82(12) ?
    C3 N2 C22 . . 124.70(12) ?
    N2 C3 C4 . . 105.20(12) ?
    N2 C3 C25 . . 116.78(13) ?
    C4 C3 C25 . . 137.87(13) ?
    C3 C4 C5 . . 103.33(12) ?
    C3 C4 C9 . . 137.32(13) ?
    C5 C4 C9 . . 119.30(13) ?
    N1 C5 C6 . . 123.95(13) ?
    N1 C5 C4 . . 113.58(13) ?
    C6 C5 C4 . . 122.38(14) ?
    C7 C6 C5 . . 117.04(14) ?
    C7 C6 H6 . . 121.5 ?
    C5 C6 H6 . . 121.5 ?
    C6 C7 C8 . . 122.51(14) ?
    C6 C7 H7 . . 118.7 ?
    C8 C7 H7 . . 118.7 ?
    C13 C8 C9 . . 119.89(14) ?
    C13 C8 C7 . . 118.69(14) ?
    C9 C8 C7 . . 121.41(14) ?
    C8 C9 C10 . . 117.36(13) ?
    C8 C9 C4 . . 114.91(13) ?
    C10 C9 C4 . . 127.73(13) ?
    C11 C10 C9 . . 118.23(13) ?
    C11 C10 C14 . . 117.09(13) ?
    C9 C10 C14 . . 124.56(13) ?
    C12 C11 C10 . . 119.89(14) ?
    C12 C11 C17 . . 120.02(14) ?
    C10 C11 C17 . . 120.07(14) ?
    C13 C12 C11 . . 120.67(14) ?
    C13 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    C12 C13 C8 . . 120.72(14) ?
    C12 C13 H13 . . 119.6 ?
    C8 C13 H13 . . 119.6 ?
    C18 C14 C15 . . 117.31(13) ?
    C18 C14 C10 . . 123.26(13) ?
    C15 C14 C10 . . 119.27(13) ?
    C21 C15 C14 . . 119.76(14) ?
    C21 C15 C16 . . 120.40(14) ?
    C14 C15 C16 . . 119.72(14) ?
    C17 C16 C15 . . 120.29(14) ?
    C17 C16 H16 . . 119.9 ?
    C15 C16 H16 . . 119.9 ?
    C16 C17 C11 . . 121.46(15) ?
    C16 C17 H17 . . 119.3 ?
    C11 C17 H17 . . 119.3 ?
    C19 C18 C14 . . 121.48(14) ?
    C19 C18 H18 . . 119.3 ?
    C14 C18 H18 . . 119.3 ?
    C18 C19 C20 . . 120.52(15) ?
    C18 C19 H19 . . 119.7 ?
    C20 C19 H19 . . 119.7 ?
    C21 C20 C19 . . 119.35(14) ?
    C21 C20 H20 . . 120.3 ?
    C19 C20 H20 . . 120.3 ?
    C20 C21 C15 . . 121.16(14) ?
    C20 C21 H21 . . 119.4 ?
    C15 C21 H21 . . 119.4 ?
    C23 C22 N2 . . 118.78(14) ?
    C23 C22 H22 . . 120.6 ?
    N2 C22 H22 . . 120.6 ?
    C22 C23 C24 . . 120.77(14) ?
    C22 C23 H23 . . 119.6 ?
    C24 C23 H23 . . 119.6 ?
    C29 C24 C25 . . 119.06(14) ?
    C29 C24 C23 . . 120.92(14) ?
    C25 C24 C23 . . 119.93(13) ?
    C26 C25 C24 . . 118.85(13) ?
    C26 C25 C3 . . 123.15(13) ?
    C24 C25 C3 . . 117.91(13) ?
    C27 C26 C25 . . 120.53(14) ?
    C27 C26 H26 . . 119.7 ?
    C25 C26 H26 . . 119.7 ?
    C26 C27 C28 . . 120.32(14) ?
    C26 C27 H27 . . 119.8 ?
    C28 C27 H27 . . 119.8 ?
    C29 C28 C27 . . 120.00(14) ?
    C29 C28 H28 . . 120.0 ?
    C27 C28 H28 . . 120.0 ?
    C28 C29 C24 . . 120.85(15) ?
    C28 C29 H29 . . 119.6 ?
    C24 C29 H29 . . 119.6 ?



