# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_yam13r
_database_code_depnum_ccdc_archive 'CCDC 1522907'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H19 N3 O2'
_chemical_formula_sum            'C28 H19 N3 O2'
_chemical_formula_weight         429.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   11.5198(7)
_cell_length_b                   16.0676(12)
_cell_length_c                   12.8839(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.931(2)
_cell_angle_gamma                90.00
_cell_volume                     2179.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    4791
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      32.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20147
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         32.58
_reflns_number_total             7342
_reflns_number_gt                5169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1019P)²+0.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7342
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26363(15) 0.36015(9) 0.32515(11) 0.0188(3) Uani 1 1 d . . .
H1 H 0.3470 0.3418 0.3717 0.023 Uiso 1 1 calc R . .
C2 C 0.16002(16) 0.32256(10) 0.33422(12) 0.0235(3) Uani 1 1 d . . .
H2 H 0.1726 0.2789 0.3875 0.028 Uiso 1 1 calc R . .
C3 C 0.03810(16) 0.34837(11) 0.26600(13) 0.0269(3) Uani 1 1 d . . .
H3 H -0.0327 0.3225 0.2725 0.032 Uiso 1 1 calc R . .
C4 C 0.01911(15) 0.41227(11) 0.18778(13) 0.0256(3) Uani 1 1 d . . .
H4 H -0.0646 0.4297 0.1405 0.031 Uiso 1 1 calc R . .
C5 C 0.12317(14) 0.45053(10) 0.17900(11) 0.0199(3) Uani 1 1 d . . .
H5 H 0.1102 0.4943 0.1258 0.024 Uiso 1 1 calc R . .
C6 C 0.24617(13) 0.42510(8) 0.24765(10) 0.0149(3) Uani 1 1 d . . .
C7 C 0.35789(13) 0.46888(9) 0.24302(10) 0.0152(3) Uani 1 1 d . . .
C8 C 0.34572(13) 0.51373(8) 0.13888(10) 0.0143(2) Uani 1 1 d . . .
C9 C 0.30381(13) 0.48736(9) 0.02575(10) 0.0148(3) Uani 1 1 d . . .
C10 C 0.23824(14) 0.41731(9) -0.03682(11) 0.0171(3) Uani 1 1 d . . .
H10 H 0.2102 0.3743 -0.0019 0.021 Uiso 1 1 calc R . .
C11 C 0.21630(15) 0.41336(9) -0.14989(11) 0.0201(3) Uani 1 1 d . . .
H11 H 0.1719 0.3669 -0.1936 0.024 Uiso 1 1 calc R . .
C12 C 0.25844(15) 0.47717(10) -0.20312(11) 0.0213(3) Uani 1 1 d . . .
H12 H 0.2436 0.4713 -0.2809 0.026 Uiso 1 1 calc R . .
C13 C 0.31960(14) 0.54650(10) -0.14547(11) 0.0206(3) Uani 1 1 d . . .
H13 H 0.3463 0.5892 -0.1820 0.025 Uiso 1 1 calc R . .
C14 C 0.34191(13) 0.55245(9) -0.02890(11) 0.0164(3) Uani 1 1 d . . .
C15 C 0.44376(13) 0.64706(9) 0.23624(10) 0.0155(3) Uani 1 1 d . . .
C16 C 0.55640(14) 0.68948(9) 0.25954(11) 0.0180(3) Uani 1 1 d . . .
H16 H 0.6050 0.6789 0.2165 0.022 Uiso 1 1 calc R . .
C17 C 0.59699(14) 0.74755(10) 0.34659(12) 0.0202(3) Uani 1 1 d . . .
H17 H 0.6740 0.7770 0.3633 0.024 Uiso 1 1 calc R . .
C18 C 0.52588(15) 0.76302(9) 0.40971(11) 0.0208(3) Uani 1 1 d . . .
H18 H 0.5543 0.8029 0.4693 0.025 Uiso 1 1 calc R . .
C19 C 0.41300(15) 0.71996(9) 0.38543(11) 0.0204(3) Uani 1 1 d . . .
H19 H 0.3644 0.7305 0.4285 0.025 Uiso 1 1 calc R . .
C20 C 0.37116(14) 0.66173(9) 0.29862(11) 0.0181(3) Uani 1 1 d . . .
H20 H 0.2942 0.6322 0.2818 0.022 Uiso 1 1 calc R . .
C21 C 0.46970(14) 0.47091(9) 0.33001(11) 0.0169(3) Uani 1 1 d . . .
C22 C 0.58003(14) 0.48413(9) 0.41421(11) 0.0182(3) Uani 1 1 d . . .
H22 H 0.5875 0.5326 0.4587 0.022 Uiso 1 1 calc R . .
C23 C 0.69323(13) 0.43119(9) 0.44644(10) 0.0169(3) Uani 1 1 d . . .
C24 C 0.80943(14) 0.46104(11) 0.52566(12) 0.0227(3) Uani 1 1 d . . .
H24 H 0.8133 0.5140 0.5598 0.027 Uiso 1 1 calc R . .
C25 C 0.91905(15) 0.41394(11) 0.55486(12) 0.0253(3) Uani 1 1 d . . .
H25 H 0.9983 0.4341 0.6082 0.030 Uiso 1 1 calc R . .
C26 C 0.91019(14) 0.33693(10) 0.50446(11) 0.0204(3) Uani 1 1 d . . .
C27 C 0.79620(15) 0.30491(10) 0.42697(12) 0.0207(3) Uani 1 1 d . . .
H27 H 0.7928 0.2514 0.3945 0.025 Uiso 1 1 calc R . .
C28 C 0.68772(14) 0.35250(9) 0.39809(11) 0.0191(3) Uani 1 1 d . . .
H28 H 0.6088 0.3317 0.3450 0.023 Uiso 1 1 calc R . .
N1 N 0.39884(12) 0.61572(8) 0.04276(9) 0.0180(2) Uani 1 1 d . . .
N2 N 0.39907(11) 0.58990(7) 0.14317(9) 0.0154(2) Uani 1 1 d . . .
N3 N 1.02584(14) 0.28740(10) 0.53272(11) 0.0278(3) Uani 1 1 d . . .
O1 O 1.01875(13) 0.22129(8) 0.48342(11) 0.0346(3) Uani 1 1 d . . .
O2 O 1.12570(13) 0.31531(11) 0.60315(11) 0.0475(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(2) . ?
C1 C6 1.4013(18) . ?
C2 C3 1.384(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.393(2) . ?
C6 C7 1.4890(18) . ?
C7 C21 1.3211(19) . ?
C7 C8 1.4786(17) . ?
C8 N2 1.3605(18) . ?
C8 C9 1.4022(17) . ?
C9 C10 1.4119(19) . ?
C9 C14 1.4259(18) . ?
C10 C11 1.3753(18) . ?
C11 C12 1.424(2) . ?
C12 C13 1.365(2) . ?
C13 C14 1.4205(17) . ?
C14 N1 1.3507(18) . ?
C15 C16 1.387(2) . ?
C15 C20 1.3950(18) . ?
C15 N2 1.4303(17) . ?
C16 C17 1.3862(19) . ?
C17 C18 1.3909(19) . ?
C18 C19 1.392(2) . ?
C19 C20 1.3860(19) . ?
C21 C22 1.311(2) . ?
C22 C23 1.469(2) . ?
C23 C24 1.398(2) . ?
C23 C28 1.400(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.382(2) . ?
C26 C27 1.386(2) . ?
C26 N3 1.465(2) . ?
C27 C28 1.381(2) . ?
N1 N2 1.3576(14) . ?
N3 O1 1.2232(19) . ?
N3 O2 1.2252(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.37(14) . . ?
C3 C2 C1 120.22(14) . . ?
C2 C3 C4 120.10(14) . . ?
C5 C4 C3 119.79(15) . . ?
C4 C5 C6 120.44(14) . . ?
C5 C6 C1 119.08(13) . . ?
C5 C6 C7 120.60(12) . . ?
C1 C6 C7 120.25(12) . . ?
C21 C7 C8 117.31(12) . . ?
C21 C7 C6 122.60(11) . . ?
C8 C7 C6 120.09(12) . . ?
N2 C8 C9 105.87(10) . . ?
N2 C8 C7 121.77(12) . . ?
C9 C8 C7 131.44(12) . . ?
C8 C9 C10 135.51(12) . . ?
C8 C9 C14 104.27(12) . . ?
C10 C9 C14 120.22(11) . . ?
C11 C10 C9 117.87(12) . . ?
C10 C11 C12 121.67(13) . . ?
C13 C12 C11 121.80(12) . . ?
C12 C13 C14 117.53(13) . . ?
N1 C14 C13 127.07(12) . . ?
N1 C14 C9 112.08(11) . . ?
C13 C14 C9 120.85(13) . . ?
C16 C15 C20 121.29(12) . . ?
C16 C15 N2 118.95(11) . . ?
C20 C15 N2 119.70(13) . . ?
C17 C16 C15 119.01(12) . . ?
C16 C17 C18 120.53(14) . . ?
C17 C18 C19 119.86(13) . . ?
C20 C19 C18 120.29(13) . . ?
C19 C20 C15 119.03(13) . . ?
C22 C21 C7 172.04(15) . . ?
C21 C22 C23 126.28(13) . . ?
C24 C23 C28 119.47(13) . . ?
C24 C23 C22 119.01(13) . . ?
C28 C23 C22 121.50(13) . . ?
C25 C24 C23 120.50(14) . . ?
C26 C25 C24 118.40(14) . . ?
C25 C26 C27 122.58(14) . . ?
C25 C26 N3 118.89(14) . . ?
C27 C26 N3 118.52(14) . . ?
C28 C27 C26 118.54(14) . . ?
C27 C28 C23 120.50(14) . . ?
C14 N1 N2 103.54(11) . . ?
N1 N2 C8 114.20(11) . . ?
N1 N2 C15 117.62(11) . . ?
C8 N2 C15 127.94(10) . . ?
O1 N3 O2 123.18(15) . . ?
O1 N3 C26 118.70(14) . . ?
O2 N3 C26 118.11(14) . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_yam14
_database_code_depnum_ccdc_archive 'CCDC 1522908'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N2'
_chemical_formula_sum            'C28 H20 N2'
_chemical_formula_weight         384.46

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                   11.0530(5)
_cell_length_b                   9.5096(4)
_cell_length_c                   19.5855(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.225(2)
_cell_angle_gamma                90.00
_cell_volume                     1995.50(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9185
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37491
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         31.06
_reflns_number_total             6328
_reflns_number_gt                5174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0877P)²+0.4272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6328
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.05911(10) 0.05891(12) 0.09664(6) 0.0175(2) Uani 1 1 d . . .
H1 H -0.0454 -0.0329 0.1161 0.021 Uiso 1 1 calc R . .
C2 C -0.17790(11) 0.10733(13) 0.06800(6) 0.0197(2) Uani 1 1 d . . .
H2 H -0.2470 0.0480 0.0682 0.024 Uiso 1 1 calc R . .
C3 C -0.20001(11) 0.24391(13) 0.03814(6) 0.0197(2) Uani 1 1 d . . .
H3 H -0.2836 0.2738 0.0193 0.024 Uiso 1 1 calc R . .
C4 C -0.10401(10) 0.33393(13) 0.03569(6) 0.0185(2) Uani 1 1 d . . .
H4 H -0.1196 0.4248 0.0152 0.022 Uiso 1 1 calc R . .
C5 C 0.01904(10) 0.28589(11) 0.06490(5) 0.0146(2) Uani 1 1 d . . .
C6 C 0.04261(10) 0.15002(11) 0.09630(5) 0.0137(2) Uani 1 1 d . . .
C7 C 0.17432(10) 0.14272(11) 0.11969(5) 0.01270(19) Uani 1 1 d . . .
C8 C 0.26322(10) 0.04085(11) 0.15568(5) 0.01309(19) Uani 1 1 d . . .
C9 C 0.38904(10) 0.06765(11) 0.16742(5) 0.01343(19) Uani 1 1 d . . .
C10 C 0.43057(10) 0.20075(11) 0.14435(5) 0.01301(19) Uani 1 1 d . . .
C11 C 0.34240(10) 0.30281(11) 0.11163(5) 0.01311(19) Uani 1 1 d . . .
C12 C 0.37767(10) 0.43362(11) 0.08989(6) 0.0163(2) Uani 1 1 d . . .
H12 H 0.3161 0.5007 0.0688 0.020 Uiso 1 1 calc R . .
C13 C 0.50310(11) 0.46392(12) 0.09953(6) 0.0193(2) Uani 1 1 d . . .
H13 H 0.5283 0.5522 0.0850 0.023 Uiso 1 1 calc R . .
C14 C 0.59301(10) 0.36405(13) 0.13076(6) 0.0181(2) Uani 1 1 d . . .
H14 H 0.6790 0.3848 0.1367 0.022 Uiso 1 1 calc R . .
C15 C 0.55810(10) 0.23588(12) 0.15306(5) 0.0158(2) Uani 1 1 d . . .
H15 H 0.6206 0.1702 0.1746 0.019 Uiso 1 1 calc R . .
C16 C 0.48669(10) -0.03561(12) 0.20526(5) 0.0159(2) Uani 1 1 d . . .
H16A H 0.4447 -0.1097 0.2265 0.019 Uiso 1 1 calc R . .
H16B H 0.5449 0.0143 0.2442 0.019 Uiso 1 1 calc R . .
C17 C 0.56229(10) -0.10590(11) 0.15965(5) 0.0144(2) Uani 1 1 d . . .
C18 C 0.51691(10) -0.11911(11) 0.08669(5) 0.0155(2) Uani 1 1 d . . .
H18 H 0.4372 -0.0819 0.0645 0.019 Uiso 1 1 calc R . .
C19 C 0.58700(11) -0.18600(12) 0.04610(6) 0.0179(2) Uani 1 1 d . . .
H19 H 0.5545 -0.1945 -0.0034 0.021 Uiso 1 1 calc R . .
C20 C 0.70448(11) -0.24047(12) 0.07758(6) 0.0198(2) Uani 1 1 d . . .
H20 H 0.7524 -0.2858 0.0499 0.024 Uiso 1 1 calc R . .
C21 C 0.75078(11) -0.22768(12) 0.15002(6) 0.0202(2) Uani 1 1 d . . .
H21 H 0.8308 -0.2644 0.1719 0.024 Uiso 1 1 calc R . .
C22 C 0.68034(10) -0.16113(12) 0.19069(6) 0.0188(2) Uani 1 1 d . . .
H22 H 0.7130 -0.1532 0.2402 0.023 Uiso 1 1 calc R . .
C23 C 0.21140(10) -0.08904(11) 0.18060(5) 0.0139(2) Uani 1 1 d . . .
C24 C 0.22135(13) -0.22027(12) 0.15073(6) 0.0230(2) Uani 1 1 d . . .
H24 H 0.2627 -0.2286 0.1137 0.028 Uiso 1 1 calc R . .
C25 C 0.17098(13) -0.33961(13) 0.17482(7) 0.0270(3) Uani 1 1 d . . .
H25 H 0.1772 -0.4284 0.1537 0.032 Uiso 1 1 calc R . .
C26 C 0.11196(11) -0.32910(13) 0.22937(6) 0.0216(2) Uani 1 1 d . . .
H26 H 0.0789 -0.4107 0.2461 0.026 Uiso 1 1 calc R . .
C27 C 0.10122(11) -0.19892(13) 0.25948(6) 0.0188(2) Uani 1 1 d . . .
H27 H 0.0608 -0.1914 0.2969 0.023 Uiso 1 1 calc R . .
C28 C 0.14968(10) -0.07947(12) 0.23487(6) 0.0161(2) Uani 1 1 d . . .
H28 H 0.1408 0.0095 0.2551 0.019 Uiso 1 1 calc R . .
N1 N 0.12535(8) 0.35860(10) 0.06688(5) 0.01553(19) Uani 1 1 d . . .
N2 N 0.21643(8) 0.26901(9) 0.10011(5) 0.01297(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3743(16) . ?
C1 C6 1.4206(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.4207(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3733(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.4154(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.3557(14) . ?
C5 C6 1.4272(14) . ?
C6 C7 1.4164(14) . ?
C7 N2 1.3762(13) . ?
C7 C8 1.4354(14) . ?
C8 C9 1.3766(14) . ?
C8 C23 1.4931(14) . ?
C9 C10 1.4556(14) . ?
C9 C16 1.5117(14) . ?
C10 C11 1.4126(15) . ?
C10 C15 1.4177(15) . ?
C11 N2 1.3922(13) . ?
C11 C12 1.4007(14) . ?
C12 C13 1.3828(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4017(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3813(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.5198(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.3989(14) . ?
C17 C22 1.3993(15) . ?
C18 C19 1.3927(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3932(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3902(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3950(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3940(15) . ?
C23 C28 1.3999(14) . ?
C24 C25 1.3963(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3856(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.3888(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3915(15) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N1 N2 1.3568(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
C2 C1 C6 118.14(10) . . ?
C2 C1 H1 120.9 . . ?
C6 C1 H1 120.9 . . ?
C1 C2 C3 121.65(10) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 121.88(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 117.30(10) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 125.94(10) . . ?
N1 C5 C6 112.60(9) . . ?
C4 C5 C6 121.46(10) . . ?
C7 C6 C1 136.08(10) . . ?
C7 C6 C5 104.36(9) . . ?
C1 C6 C5 119.55(10) . . ?
N2 C7 C6 104.97(9) . . ?
N2 C7 C8 119.22(9) . . ?
C6 C7 C8 135.81(9) . . ?
C9 C8 C7 119.91(9) . . ?
C9 C8 C23 123.47(9) . . ?
C7 C8 C23 116.59(9) . . ?
C8 C9 C10 119.46(9) . . ?
C8 C9 C16 122.14(9) . . ?
C10 C9 C16 118.39(9) . . ?
C11 C10 C15 116.58(10) . . ?
C11 C10 C9 120.22(9) . . ?
C15 C10 C9 123.21(10) . . ?
N2 C11 C12 119.85(9) . . ?
N2 C11 C10 117.76(9) . . ?
C12 C11 C10 122.38(10) . . ?
C13 C12 C11 119.22(10) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.86(10) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.84(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.11(10) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C9 C16 C17 115.28(8) . . ?
C9 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C9 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C22 118.17(10) . . ?
C18 C17 C16 121.93(9) . . ?
C22 C17 C16 119.89(9) . . ?
C19 C18 C17 120.93(10) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.38(10) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.24(10) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.35(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.92(10) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C28 118.70(10) . . ?
C24 C23 C8 121.82(9) . . ?
C28 C23 C8 119.47(9) . . ?
C23 C24 C25 120.45(11) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.28(11) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.82(11) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.02(10) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.72(10) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C5 N1 N2 103.25(8) . . ?
N1 N2 C7 114.82(8) . . ?
N1 N2 C11 121.83(9) . . ?
C7 N2 C11 123.34(9) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        31.06
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.082
