# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lsy-3
_database_code_depnum_ccdc_archive 'CCDC 1834302'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C19 H18 N2'
_chemical_formula_sum            'C19 H18 N2'
_chemical_formula_weight         274.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_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                   10.619(2)
_cell_length_b                   9.676(2)
_cell_length_c                   28.661(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2945.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19266
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      49.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14465
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2584
_reflns_number_gt                1877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2584
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.038

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15226(8) 1.18810(8) 0.58872(3) 0.0461(2) Uani 1 1 d . . .
C2 C 0.16669(9) 1.30455(9) 0.56077(3) 0.0584(3) Uani 1 1 d . . .
H2 H 0.2465(8) 1.3643(8) 0.5621(2) 0.066(2) Uiso 1 1 d . . .
C3 C 0.06811(10) 1.33853(10) 0.53169(3) 0.0690(3) Uani 1 1 d . . .
H3 H 0.0790(8) 1.4242(10) 0.5105(3) 0.097(3) Uiso 1 1 d . . .
C4 C -0.04143(9) 1.25934(11) 0.53060(3) 0.0719(3) Uani 1 1 d . . .
H4 H -0.1068(8) 1.2842(9) 0.5104(3) 0.081(3) Uiso 1 1 d . . .
C5 C -0.05473(8) 1.14255(10) 0.55780(3) 0.0591(3) Uani 1 1 d . . .
H5 H -0.1253(7) 1.0833(8) 0.5562(2) 0.058(2) Uiso 1 1 d . . .
C6 C 0.04305(7) 1.10413(9) 0.58789(2) 0.0454(2) Uani 1 1 d . . .
C7 C 0.06299(6) 0.99568(8) 0.62172(2) 0.0415(2) Uani 1 1 d . . .
C8 C 0.17801(7) 1.01941(8) 0.64186(2) 0.0400(2) Uani 1 1 d . . .
C9 C -0.02733(7) 0.88154(9) 0.63274(3) 0.0464(2) Uani 1 1 d . . .
H9 H -0.0979(6) 0.9189(7) 0.6530(2) 0.045(2) Uiso 1 1 d . . .
C10 C -0.08416(9) 0.81109(11) 0.58924(3) 0.0697(3) Uani 1 1 d . . .
H10A H -0.0391(9) 0.8341(10) 0.5619(3) 0.099(3) Uiso 1 1 d . . .
H10B H -0.1752(9) 0.8415(10) 0.5868(3) 0.097(3) Uiso 1 1 d . . .
C11 C -0.07590(10) 0.65728(11) 0.59819(4) 0.0793(4) Uani 1 1 d . . .
H11A H -0.1533(9) 0.6077(11) 0.5897(3) 0.099(3) Uiso 1 1 d . . .
H11B H 0.0054(10) 0.6220(11) 0.5823(3) 0.110(4) Uiso 1 1 d . . .
C12 C -0.05378(8) 0.64711(9) 0.65020(4) 0.0639(3) Uani 1 1 d . . .
H12A H -0.1361(8) 0.6552(9) 0.6672(3) 0.074(3) Uiso 1 1 d . . .
H12B H -0.0083(9) 0.5577(9) 0.6602(3) 0.075(3) Uiso 1 1 d . . .
C13 C 0.24665(7) 0.94461(9) 0.67969(3) 0.0441(2) Uani 1 1 d . . .
H13A H 0.3002(7) 0.8722(8) 0.6659(2) 0.058(2) Uiso 1 1 d . . .
H13B H 0.3062(7) 1.0118(7) 0.6961(2) 0.048(2) Uiso 1 1 d . . .
C14 C 0.16683(7) 0.87774(8) 0.71689(2) 0.0439(2) Uani 1 1 d . . .
C15 C 0.06521(7) 0.78987(8) 0.70689(3) 0.0469(2) Uani 1 1 d . . .
C16 C 0.00496(8) 0.72119(10) 0.74339(3) 0.0581(3) Uani 1 1 d . . .
H16 H -0.0615(8) 0.6614(9) 0.7358(3) 0.070(3) Uiso 1 1 d . . .
C17 C 0.04294(9) 0.74104(10) 0.78923(3) 0.0666(3) Uani 1 1 d . . .
H17 H 0.0037(8) 0.6925(9) 0.8127(3) 0.077(3) Uiso 1 1 d . . .
C18 C 0.20197(8) 0.89664(9) 0.76347(3) 0.0531(3) Uani 1 1 d . . .
H18 H 0.2765(7) 0.9644(9) 0.7696(2) 0.060(2) Uiso 1 1 d . . .
C19 C 0.14074(9) 0.82906(9) 0.79957(3) 0.0618(3) Uani 1 1 d . . .
H19 H 0.1675(8) 0.8453(9) 0.8327(3) 0.072(3) Uiso 1 1 d . . .
N1 N 0.23264(6) 1.13375(7) 0.62164(2) 0.04583(19) Uani 1 1 d . . .
H1 H 0.3032(7) 1.1745(8) 0.6313(2) 0.054(2) Uiso 1 1 d . . .
N2 N 0.03064(6) 0.76500(7) 0.65913(2) 0.0466(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3767(10) . ?
C1 C2 1.3910(12) . ?
C1 C6 1.4161(12) . ?
C2 C3 1.3780(13) . ?
C3 C4 1.3932(15) . ?
C4 C5 1.3802(14) . ?
C5 C6 1.4000(11) . ?
C6 C7 1.4444(11) . ?
C7 C8 1.3703(10) . ?
C7 C9 1.4966(11) . ?
C8 N1 1.3772(10) . ?
C8 C13 1.4936(11) . ?
C9 N2 1.4908(10) . ?
C9 C10 1.5439(12) . ?
C10 C11 1.5128(15) . ?
C11 C12 1.5125(15) . ?
C12 N2 1.4732(11) . ?
C13 C14 1.5079(11) . ?
C14 C18 1.3982(11) . ?
C14 C15 1.4033(11) . ?
C15 C16 1.3947(12) . ?
C15 N2 1.4377(11) . ?
C16 C17 1.3876(13) . ?
C17 C19 1.3754(14) . ?
C18 C19 1.3859(12) . ?

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 C1 C2 129.48(8) . . ?
N1 C1 C6 107.46(7) . . ?
C2 C1 C6 123.05(7) . . ?
C3 C2 C1 117.25(9) . . ?
C2 C3 C4 121.10(9) . . ?
C5 C4 C3 121.54(9) . . ?
C4 C5 C6 119.31(8) . . ?
C5 C6 C1 117.73(8) . . ?
C5 C6 C7 135.65(8) . . ?
C1 C6 C7 106.59(6) . . ?
C8 C7 C6 106.97(7) . . ?
C8 C7 C9 127.29(7) . . ?
C6 C7 C9 125.73(7) . . ?
C7 C8 N1 109.43(6) . . ?
C7 C8 C13 131.28(7) . . ?
N1 C8 C13 119.30(7) . . ?
N2 C9 C7 113.62(6) . . ?
N2 C9 C10 103.71(7) . . ?
C7 C9 C10 113.94(7) . . ?
C11 C10 C9 105.95(8) . . ?
C10 C11 C12 103.89(8) . . ?
N2 C12 C11 102.43(7) . . ?
C8 C13 C14 116.54(6) . . ?
C18 C14 C15 118.65(7) . . ?
C18 C14 C13 117.96(7) . . ?
C15 C14 C13 123.22(7) . . ?
C16 C15 C14 119.23(8) . . ?
C16 C15 N2 121.15(7) . . ?
C14 C15 N2 119.49(7) . . ?
C17 C16 C15 120.72(9) . . ?
C19 C17 C16 120.61(9) . . ?
C19 C18 C14 121.72(8) . . ?
C17 C19 C18 119.05(8) . . ?
C1 N1 C8 109.52(6) . . ?
C15 N2 C12 116.77(7) . . ?
C15 N2 C9 117.50(6) . . ?
C12 N2 C9 104.26(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.032
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lsy-4
_database_code_depnum_ccdc_archive 'CCDC 1834304'
_audit_update_record             
;
2018-04-03 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C20 H20 N2'
_chemical_formula_sum            'C20 H20 N2'
_chemical_formula_weight         288.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4242(4)
_cell_length_b                   7.9644(3)
_cell_length_c                   19.9745(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.582(2)
_cell_angle_gamma                90.00
_cell_volume                     1478.33(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2546
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      49.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9695
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2585
_reflns_number_gt                2281
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0456P)²+0.6688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2585
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90326(6) 0.42398(8) 0.05719(3) 0.01943(15) Uani 1 1 d . . .
C2 C 0.93488(7) 0.25805(8) 0.04162(3) 0.02405(17) Uani 1 1 d . . .
H2 H 1.0158 0.2038 0.0648 0.029 Uiso 1 1 calc R . .
C3 C 0.84244(7) 0.17712(9) -0.00927(3) 0.02780(17) Uani 1 1 d . . .
H3 H 0.8617 0.0668 -0.0201 0.033 Uiso 1 1 calc R . .
C4 C 0.72072(7) 0.25695(9) -0.04492(3) 0.02985(18) Uani 1 1 d . . .
H4 H 0.6607 0.1991 -0.0789 0.036 Uiso 1 1 calc R . .
C5 C 0.68861(7) 0.42098(9) -0.03030(3) 0.02631(17) Uani 1 1 d . . .
H5 H 0.6077 0.4738 -0.0542 0.032 Uiso 1 1 calc R . .
C6 C 0.78008(6) 0.50657(8) 0.02125(3) 0.02089(16) Uani 1 1 d . . .
C7 C 0.77547(6) 0.67318(8) 0.04806(3) 0.02020(15) Uani 1 1 d . . .
C8 C 0.89248(6) 0.68726(8) 0.09832(3) 0.01824(15) Uani 1 1 d . . .
C9 C 0.94038(7) 0.83001(8) 0.14550(3) 0.02097(16) Uani 1 1 d . . .
H9A H 0.8822 0.9277 0.1305 0.025 Uiso 1 1 calc R . .
H9B H 1.0393 0.8571 0.1422 0.025 Uiso 1 1 calc R . .
C10 C 1.09330(6) 0.52448(8) 0.16068(3) 0.01935(15) Uani 1 1 d . . .
H10 H 1.1506(6) 0.6277(8) 0.1585(3) 0.0136(15) Uiso 1 1 d . . .
C11 C 1.18803(7) 0.36925(8) 0.16122(3) 0.02402(17) Uani 1 1 d . . .
H11A H 1.2868 0.3941 0.1811 0.029 Uiso 1 1 calc R . .
H11B H 1.1859 0.3264 0.1156 0.029 Uiso 1 1 calc R . .
C12 C 1.12124(8) 0.24379(8) 0.20475(3) 0.02794(18) Uani 1 1 d . . .
H12A H 1.0384 0.1884 0.1786 0.034 Uiso 1 1 calc R . .
H12B H 1.1907 0.1596 0.2239 0.034 Uiso 1 1 calc R . .
C13 C 1.07735(8) 0.35439(8) 0.25990(3) 0.02705(18) Uani 1 1 d . . .
H13A H 0.9940 0.3088 0.2762 0.032 Uiso 1 1 calc R . .
H13B H 1.1555 0.3661 0.2979 0.032 Uiso 1 1 calc R . .
C14 C 0.98039(6) 0.64763(8) 0.25557(3) 0.02016(16) Uani 1 1 d . . .
C15 C 0.93072(6) 0.79641(8) 0.21989(3) 0.02013(15) Uani 1 1 d . . .
C16 C 0.86636(7) 0.91986(9) 0.25427(3) 0.02640(17) Uani 1 1 d . . .
H16 H 0.8344 1.0177 0.2312 0.032 Uiso 1 1 calc R . .
C17 C 0.84793(7) 0.90301(10) 0.32150(3) 0.03100(19) Uani 1 1 d . . .
H17 H 0.8041 0.9876 0.3429 0.037 Uiso 1 1 calc R . .
C18 C 0.89611(7) 0.75807(9) 0.35602(3) 0.02889(18) Uani 1 1 d . . .
H18 H 0.8845 0.7445 0.4010 0.035 Uiso 1 1 calc R . .
C19 C 0.96162(7) 0.63295(9) 0.32386(3) 0.02456(17) Uani 1 1 d . . .
H19 H 0.9941 0.5367 0.3480 0.029 Uiso 1 1 calc R . .
C20 C 0.66212(7) 0.80215(9) 0.02474(4) 0.02904(18) Uani 1 1 d . . .
H20A H 0.6797 0.9005 0.0527 0.044 Uiso 1 1 calc R . .
H20B H 0.5691 0.7572 0.0283 0.044 Uiso 1 1 calc R . .
H20C H 0.6649 0.8313 -0.0217 0.044 Uiso 1 1 calc R . .
N1 N 0.97204(5) 0.53887(6) 0.10412(2) 0.01877(13) Uani 1 1 d . . .
N2 N 1.04354(6) 0.51519(7) 0.22574(3) 0.02273(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3905(8) . ?
C1 C2 1.4011(9) . ?
C1 C6 1.4206(8) . ?
C2 C3 1.3831(9) . ?
C3 C4 1.3982(9) . ?
C4 C5 1.3831(10) . ?
C5 C6 1.4045(9) . ?
C6 C7 1.4343(9) . ?
C7 C8 1.3666(8) . ?
C7 C20 1.4992(9) . ?
C8 N1 1.3941(8) . ?
C8 C9 1.4977(8) . ?
C9 C15 1.5272(9) . ?
C10 N2 1.4550(8) . ?
C10 N1 1.4717(7) . ?
C10 C11 1.5240(9) . ?
C11 C12 1.5274(10) . ?
C12 C13 1.5206(10) . ?
C13 N2 1.4611(8) . ?
C14 N2 1.3928(8) . ?
C14 C19 1.4092(9) . ?
C14 C15 1.4213(9) . ?
C15 C16 1.3946(9) . ?
C16 C17 1.3890(10) . ?
C17 C18 1.3820(10) . ?
C18 C19 1.3852(10) . ?

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 C1 C2 132.67(5) . . ?
N1 C1 C6 106.62(5) . . ?
C2 C1 C6 120.71(5) . . ?
C3 C2 C1 118.13(6) . . ?
C2 C3 C4 121.69(6) . . ?
C5 C4 C3 120.78(6) . . ?
C4 C5 C6 118.95(6) . . ?
C5 C6 C1 119.73(6) . . ?
C5 C6 C7 132.05(6) . . ?
C1 C6 C7 108.22(5) . . ?
C8 C7 C6 106.22(5) . . ?
C8 C7 C20 128.18(6) . . ?
C6 C7 C20 125.60(5) . . ?
C7 C8 N1 110.40(5) . . ?
C7 C8 C9 130.27(6) . . ?
N1 C8 C9 119.32(5) . . ?
C8 C9 C15 114.76(5) . . ?
N2 C10 N1 111.41(5) . . ?
N2 C10 C11 103.18(5) . . ?
N1 C10 C11 116.59(5) . . ?
C10 C11 C12 103.78(5) . . ?
C13 C12 C11 102.77(5) . . ?
N2 C13 C12 103.53(5) . . ?
N2 C14 C19 118.86(6) . . ?
N2 C14 C15 123.04(6) . . ?
C19 C14 C15 118.08(6) . . ?
C16 C15 C14 118.34(6) . . ?
C16 C15 C9 117.18(6) . . ?
C14 C15 C9 124.47(6) . . ?
C17 C16 C15 122.87(6) . . ?
C18 C17 C16 118.65(7) . . ?
C17 C18 C19 120.29(6) . . ?
C18 C19 C14 121.77(6) . . ?
C1 N1 C8 108.54(5) . . ?
C1 N1 C10 132.96(5) . . ?
C8 N1 C10 117.90(5) . . ?
C14 N2 C10 124.60(5) . . ?
C14 N2 C13 122.64(5) . . ?
C10 N2 C13 112.58(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1841454'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H43 N4'
_chemical_formula_weight         591.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/c

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                   20.821(3)
_cell_length_b                   9.5022(12)
_cell_length_c                   17.881(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.124(8)
_cell_angle_gamma                90.00
_cell_volume                     3321.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    855
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      14.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28794
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5784
_reflns_number_gt                2170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5784
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2155
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2027
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.26027(17) 0.9701(3) 0.12925(19) 0.0576(9) Uani 1 1 d . . .
H4A H 0.2901 0.9901 0.1075 0.069 Uiso 1 1 calc R . .
N2 N 0.10362(17) 0.5537(3) 0.30990(19) 0.0575(9) Uani 1 1 d . . .
C3 C 0.2521(2) 0.8409(4) 0.1602(2) 0.0512(10) Uani 1 1 d . . .
N3 N 0.23351(17) 0.4948(3) 0.28743(18) 0.0596(9) Uani 1 1 d . . .
H3A H 0.2063 0.4787 0.3134 0.072 Uiso 1 1 calc R . .
C5 C 0.1070(2) 0.6721(4) 0.1890(2) 0.0479(10) Uani 1 1 d . . .
C6 C 0.2832(2) 0.6050(4) 0.2104(2) 0.0516(10) Uani 1 1 d . . .
N1 N 0.35279(18) 0.8659(4) 0.0495(2) 0.0655(10) Uani 1 1 d . . .
C8 C 0.2123(2) 1.0622(4) 0.1391(2) 0.0563(11) Uani 1 1 d . . .
C9 C 0.2004(2) 0.8479(4) 0.1907(2) 0.0492(10) Uani 1 1 d . . .
C10 C 0.1798(2) 0.7272(4) 0.2319(2) 0.0507(10) Uani 1 1 d . . .
H10A H 0.1827 0.7587 0.2851 0.061 Uiso 1 1 calc R . .
C11 C 0.3185(2) 0.4746(4) 0.2367(2) 0.0545(11) Uani 1 1 d . . .
C12 C 0.2968(2) 0.7171(4) 0.1581(2) 0.0505(10) Uani 1 1 d . . .
H12A H 0.3447 0.7466 0.1822 0.061 Uiso 1 1 calc R . .
C13 C 0.3136(2) 0.7392(4) 0.0215(3) 0.0550(11) Uani 1 1 d . . .
C14 C 0.2321(2) 0.6125(4) 0.2414(2) 0.0493(10) Uani 1 1 d . . .
C15 C 0.1736(2) 0.9884(4) 0.1772(2) 0.0524(10) Uani 1 1 d . . .
C16 C 0.2855(2) 0.6688(4) 0.0725(2) 0.0532(10) Uani 1 1 d . . .
C17 C 0.0716(2) 0.5869(4) 0.2271(2) 0.0530(11) Uani 1 1 d . . .
C18 C 0.1998(2) 1.2029(4) 0.1167(2) 0.0660(12) Uani 1 1 d . . .
H18A H 0.2261 1.2501 0.0918 0.079 Uiso 1 1 calc R . .
C19 C 0.0747(2) 0.7011(4) 0.1084(2) 0.0630(12) Uani 1 1 d . . .
H19A H 0.0968 0.7584 0.0828 0.076 Uiso 1 1 calc R . .
C20 C 0.1475(3) 1.2691(4) 0.1326(3) 0.0713(13) Uani 1 1 d . . .
H20A H 0.1379 1.3630 0.1184 0.086 Uiso 1 1 calc R . .
C21 C 0.1212(2) 1.0581(4) 0.1927(2) 0.0615(12) Uani 1 1 d . . .
H21A H 0.0949 1.0123 0.2182 0.074 Uiso 1 1 calc R . .
C22 C 0.0113(3) 0.6483(5) 0.0654(3) 0.0756(13) Uani 1 1 d . . .
H22A H -0.0089 0.6699 0.0117 0.091 Uiso 1 1 calc R . .
C23 C 0.0083(2) 0.5335(4) 0.1826(3) 0.0654(12) Uani 1 1 d . . .
H23A H -0.0145 0.4760 0.2074 0.078 Uiso 1 1 calc R . .
C24 C 0.3726(2) 0.4063(5) 0.2239(3) 0.0752(13) Uani 1 1 d . . .
H24A H 0.3956 0.4482 0.1933 0.090 Uiso 1 1 calc R . .
C25 C -0.0221(2) 0.5628(5) 0.1028(3) 0.0734(13) Uani 1 1 d . . .
H25A H -0.0648 0.5253 0.0742 0.088 Uiso 1 1 calc R . .
C26 C 0.2854(2) 0.4080(4) 0.2849(2) 0.0609(12) Uani 1 1 d . . .
C27 C 0.2335(2) 0.5036(5) -0.0342(3) 0.0789(14) Uani 1 1 d . . .
H27A H 0.2071 0.4235 -0.0524 0.095 Uiso 1 1 calc R . .
C28 C 0.2996(2) 0.6918(5) -0.0558(3) 0.0677(13) Uani 1 1 d . . .
H28A H 0.3172 0.7401 -0.0896 0.081 Uiso 1 1 calc R . .
C29 C 0.1085(2) 1.1978(4) 0.1696(3) 0.0752(14) Uani 1 1 d . . .
H29A H 0.0730 1.2448 0.1792 0.090 Uiso 1 1 calc R . .
C30 C 0.2458(2) 0.5513(4) 0.0423(3) 0.0637(12) Uani 1 1 d . . .
H30A H 0.2268 0.5028 0.0748 0.076 Uiso 1 1 calc R . .
C31 C 0.2599(3) 0.5740(5) -0.0831(3) 0.0763(14) Uani 1 1 d . . .
H31A H 0.2513 0.5427 -0.1349 0.092 Uiso 1 1 calc R . .
C32 C 0.0814(3) 0.4247(5) 0.3399(3) 0.0858(15) Uani 1 1 d . . .
H32A H 0.0951 0.3410 0.3182 0.103 Uiso 1 1 calc R . .
H32B H 0.0322 0.4235 0.3272 0.103 Uiso 1 1 calc R . .
C33 C 0.3048(3) 0.2772(5) 0.3191(3) 0.0788(14) Uani 1 1 d . . .
H33A H 0.2829 0.2356 0.3509 0.095 Uiso 1 1 calc R . .
C34 C 0.1036(3) 0.6641(5) 0.3671(3) 0.0885(15) Uani 1 1 d . . .
H34A H 0.0603 0.7140 0.3498 0.106 Uiso 1 1 calc R . .
H34B H 0.1401 0.7311 0.3724 0.106 Uiso 1 1 calc R . .
C35 C 0.3921(3) 0.2737(6) 0.2575(3) 0.0935(16) Uani 1 1 d . . .
H35A H 0.4279 0.2263 0.2487 0.112 Uiso 1 1 calc R . .
C36 C 0.1178(3) 0.4354(6) 0.4272(3) 0.1062(19) Uani 1 1 d . . .
H36A H 0.1648 0.4039 0.4415 0.127 Uiso 1 1 calc R . .
H36B H 0.0950 0.3799 0.4563 0.127 Uiso 1 1 calc R . .
C37 C 0.3536(3) 0.9722(5) -0.0099(3) 0.0953(17) Uani 1 1 d . . .
H37A H 0.3089 1.0150 -0.0339 0.114 Uiso 1 1 calc R . .
H37B H 0.3677 0.9312 -0.0515 0.114 Uiso 1 1 calc R . .
C38 C 0.3581(3) 0.2113(5) 0.3043(3) 0.0927(17) Uani 1 1 d . . .
H38A H 0.3718 0.1227 0.3259 0.111 Uiso 1 1 calc R . .
C39 C 0.1145(3) 0.5907(6) 0.4442(3) 0.1104(19) Uani 1 1 d . . .
H39A H 0.0770 0.6099 0.4632 0.132 Uiso 1 1 calc R . .
H39B H 0.1568 0.6216 0.4843 0.132 Uiso 1 1 calc R . .
C40 C 0.4249(3) 0.8496(5) 0.0990(3) 0.0961(16) Uani 1 1 d . . .
H40A H 0.4466 0.7791 0.0765 0.115 Uiso 1 1 calc R . .
H40B H 0.4290 0.8209 0.1525 0.115 Uiso 1 1 calc R . .
C41 C 0.4048(3) 1.0774(6) 0.0376(4) 0.119(2) Uani 1 1 d . . .
H41A H 0.3837 1.1457 0.0622 0.143 Uiso 1 1 calc R . .
H41B H 0.4259 1.1266 0.0045 0.143 Uiso 1 1 calc R . .
C42 C 0.4572(3) 0.9881(6) 0.1005(4) 0.133(2) Uani 1 1 d . . .
H42A H 0.4988 0.9786 0.0880 0.160 Uiso 1 1 calc R . .
H42B H 0.4685 1.0309 0.1527 0.160 Uiso 1 1 calc R . .
C43 C 0.4525(4) 0.8412(8) 0.3394(5) 0.186(3) Uani 1 1 d . . .
H43A H 0.4730 0.8304 0.2991 0.279 Uiso 1 1 calc R . .
H43B H 0.4090 0.8867 0.3169 0.279 Uiso 1 1 calc R . .
H43C H 0.4464 0.7503 0.3594 0.279 Uiso 1 1 calc R . .
C44 C 0.4840(5) 0.9612(9) 0.4691(4) 0.181(4) Uani 1 1 d . . .
H44A H 0.4385 1.0018 0.4486 0.217 Uiso 1 1 calc R . .
H44B H 0.4785 0.8713 0.4919 0.217 Uiso 1 1 calc R . .
C46 C 0.4975(4) 0.9273(9) 0.4049(6) 0.179(4) Uani 1 1 d . . .
H46A H 0.5414 0.8800 0.4232 0.215 Uiso 1 1 calc R . .
H46B H 0.5043 1.0152 0.3812 0.215 Uiso 1 1 calc R . .


_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
N4 C3 1.381(4) . ?
N4 C8 1.385(5) . ?
N2 C17 1.435(5) . ?
N2 C34 1.465(5) . ?
N2 C32 1.475(5) . ?
C3 C9 1.366(5) . ?
C3 C12 1.509(5) . ?
N3 C26 1.373(5) . ?
N3 C14 1.383(4) . ?
C5 C19 1.391(5) . ?
C5 C17 1.417(5) . ?
C5 C10 1.537(5) . ?
C6 C14 1.361(5) . ?
C6 C11 1.435(5) . ?
C6 C12 1.508(5) . ?
N1 C13 1.444(5) . ?
N1 C40 1.465(5) . ?
N1 C37 1.471(5) . ?
C8 C18 1.394(5) . ?
C8 C15 1.407(5) . ?
C9 C15 1.436(5) . ?
C9 C10 1.503(5) . ?
C10 C14 1.508(5) . ?
C11 C24 1.386(5) . ?
C11 C26 1.423(5) . ?
C12 C16 1.536(5) . ?
C13 C28 1.386(5) . ?
C13 C16 1.408(5) . ?
C15 C21 1.384(5) . ?
C16 C30 1.384(5) . ?
C17 C23 1.381(5) . ?
C18 C20 1.370(6) . ?
C19 C22 1.373(6) . ?
C20 C29 1.388(6) . ?
C21 C29 1.388(5) . ?
C22 C25 1.382(6) . ?
C23 C25 1.377(6) . ?
C24 C35 1.395(6) . ?
C26 C33 1.383(5) . ?
C27 C31 1.358(6) . ?
C27 C30 1.380(5) . ?
C28 C31 1.376(6) . ?
C32 C36 1.486(6) . ?
C33 C38 1.376(6) . ?
C34 C39 1.492(6) . ?
C35 C38 1.400(7) . ?
C36 C39 1.513(7) . ?
C37 C41 1.495(6) . ?
C40 C42 1.474(6) . ?
C41 C42 1.527(8) . ?
C43 C46 1.470(10) . ?
C44 C44 1.304(14) 3_676 ?
C44 C46 1.311(9) . ?

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
C3 N4 C8 108.5(3) . . ?
C17 N2 C34 116.9(3) . . ?
C17 N2 C32 117.8(3) . . ?
C34 N2 C32 105.4(3) . . ?
C9 C3 N4 109.8(3) . . ?
C9 C3 C12 128.7(3) . . ?
N4 C3 C12 121.4(4) . . ?
C26 N3 C14 108.8(3) . . ?
C19 C5 C17 117.7(4) . . ?
C19 C5 C10 119.5(3) . . ?
C17 C5 C10 122.8(3) . . ?
C14 C6 C11 107.2(3) . . ?
C14 C6 C12 123.8(3) . . ?
C11 C6 C12 129.0(4) . . ?
C13 N1 C40 117.5(3) . . ?
C13 N1 C37 117.9(4) . . ?
C40 N1 C37 104.2(4) . . ?
N4 C8 C18 129.7(4) . . ?
N4 C8 C15 107.8(3) . . ?
C18 C8 C15 122.5(4) . . ?
C3 C9 C15 107.0(3) . . ?
C3 C9 C10 123.7(3) . . ?
C15 C9 C10 129.2(4) . . ?
C9 C10 C14 106.9(3) . . ?
C9 C10 C5 114.4(3) . . ?
C14 C10 C5 111.1(3) . . ?
C24 C11 C26 118.8(4) . . ?
C24 C11 C6 134.7(4) . . ?
C26 C11 C6 106.4(4) . . ?
C6 C12 C3 106.6(3) . . ?
C6 C12 C16 114.2(3) . . ?
C3 C12 C16 111.9(3) . . ?
C28 C13 C16 119.9(4) . . ?
C28 C13 N1 121.1(4) . . ?
C16 C13 N1 118.9(4) . . ?
C6 C14 N3 109.9(3) . . ?
C6 C14 C10 128.9(3) . . ?
N3 C14 C10 121.2(4) . . ?
C21 C15 C8 118.8(4) . . ?
C21 C15 C9 134.4(4) . . ?
C8 C15 C9 106.9(4) . . ?
C30 C16 C13 117.2(4) . . ?
C30 C16 C12 119.7(4) . . ?
C13 C16 C12 123.2(4) . . ?
C23 C17 C5 119.0(4) . . ?
C23 C17 N2 121.7(4) . . ?
C5 C17 N2 119.3(4) . . ?
C20 C18 C8 117.5(4) . . ?
C22 C19 C5 122.5(4) . . ?
C18 C20 C29 120.8(4) . . ?
C15 C21 C29 118.6(4) . . ?
C19 C22 C25 119.4(4) . . ?
C25 C23 C17 122.0(4) . . ?
C11 C24 C35 118.9(5) . . ?
C23 C25 C22 119.5(4) . . ?
N3 C26 C33 129.7(4) . . ?
N3 C26 C11 107.7(3) . . ?
C33 C26 C11 122.6(5) . . ?
C31 C27 C30 119.9(5) . . ?
C31 C28 C13 120.9(4) . . ?
C20 C29 C21 121.8(4) . . ?
C27 C30 C16 122.2(4) . . ?
C27 C31 C28 119.9(4) . . ?
N2 C32 C36 102.4(4) . . ?
C38 C33 C26 117.1(5) . . ?
N2 C34 C39 105.9(4) . . ?
C24 C35 C38 120.5(5) . . ?
C32 C36 C39 103.6(4) . . ?
N1 C37 C41 103.4(4) . . ?
C33 C38 C35 122.0(5) . . ?
C34 C39 C36 105.9(4) . . ?
N1 C40 C42 106.5(4) . . ?
C37 C41 C42 103.7(4) . . ?
C40 C42 C41 106.1(5) . . ?
C44 C44 C46 132.9(14) 3_676 . ?
C44 C46 C43 124.4(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
