# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1573925'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H15 N O2'
_chemical_formula_weight         373.39

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   'P 21/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                   16.073(4)
_cell_length_b                   8.073(3)
_cell_length_c                   16.193(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.877(7)
_cell_angle_gamma                90.00
_cell_volume                     1857.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2360
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      25.00

_exptl_crystal_description       ribbon
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Smart Apex CCD area detector'
_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            15806
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         27.65
_reflns_number_total             4286
_reflns_number_gt                2360
_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)+(0.1045P)²+0.0379P] 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     SHELXL
_refine_ls_extinction_coef       0.105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.02213(17) 0.7291(3) 0.10739(15) 0.0716(7) Uani 1 1 d . . .
H1 H 0.0525 0.7272 0.0692 0.086 Uiso 1 1 calc R . .
C2 C -0.06476(18) 0.8022(3) 0.07772(18) 0.0859(8) Uani 1 1 d . . .
H2 H -0.0947 0.8520 0.0176 0.103 Uiso 1 1 calc R . .
C3 C -0.11000(19) 0.8055(4) 0.1329(2) 0.0915(9) Uani 1 1 d . . .
H3 H -0.1702 0.8556 0.1096 0.110 Uiso 1 1 calc R . .
C4 C -0.06858(17) 0.7371(3) 0.22040(19) 0.0798(7) Uani 1 1 d . . .
H4 H -0.0994 0.7403 0.2581 0.096 Uiso 1 1 calc R . .
C5 C 0.06320(14) 0.6582(3) 0.19620(13) 0.0580(6) Uani 1 1 d . . .
C6 C 0.01956(15) 0.6627(3) 0.25329(14) 0.0625(6) Uani 1 1 d . . .
C7 C 0.08149(15) 0.5821(3) 0.33979(14) 0.0631(6) Uani 1 1 d . . .
C8 C 0.07503(19) 0.5444(3) 0.42081(17) 0.0818(8) Uani 1 1 d . . .
H8 H 0.0221 0.5789 0.4277 0.098 Uiso 1 1 calc R . .
C9 C 0.1467(2) 0.4563(4) 0.49018(17) 0.0917(9) Uani 1 1 d . . .
H9 H 0.1430 0.4288 0.5454 0.110 Uiso 1 1 calc R . .
C10 C 0.2239(2) 0.4074(4) 0.48087(15) 0.0848(8) Uani 1 1 d . . .
H10 H 0.2721 0.3462 0.5301 0.102 Uiso 1 1 calc R . .
C11 C 0.23394(16) 0.4438(3) 0.40282(13) 0.0670(6) Uani 1 1 d . . .
H11 H 0.2878 0.4100 0.3974 0.080 Uiso 1 1 calc R . .
C12 C 0.16137(14) 0.5323(3) 0.33258(13) 0.0570(6) Uani 1 1 d . . .
C13 C 0.21956(15) 0.5640(3) 0.21453(13) 0.0561(5) Uani 1 1 d . . .
C14 C 0.19735(16) 0.4948(3) 0.12755(14) 0.0666(6) Uani 1 1 d . . .
H14 H 0.1358 0.4539 0.0887 0.080 Uiso 1 1 calc R . .
C15 C 0.26522(18) 0.4862(3) 0.09856(15) 0.0716(7) Uani 1 1 d . . .
H15 H 0.2503 0.4372 0.0399 0.086 Uiso 1 1 calc R . .
C16 C 0.35515(16) 0.5481(3) 0.15367(14) 0.0635(6) Uani 1 1 d . . .
C17 C 0.37758(15) 0.6162(3) 0.24110(13) 0.0568(5) Uani 1 1 d . . .
C18 C 0.30973(14) 0.6213(3) 0.27124(12) 0.0553(5) Uani 1 1 d . . .
H18 H 0.3254 0.6645 0.3313 0.066 Uiso 1 1 calc R . .
C19 C 0.4251(2) 0.5471(3) 0.11803(18) 0.0810(7) Uani 1 1 d . . .
C20 C 0.51525(18) 0.6371(3) 0.17254(18) 0.0757(7) Uani 1 1 d . . .
C21 C 0.5784(2) 0.6519(4) 0.1367(2) 0.0977(9) Uani 1 1 d . . .
H21 H 0.5654 0.6002 0.0792 0.117 Uiso 1 1 calc R . .
C22 C 0.6603(2) 0.7421(5) 0.1851(3) 0.1142(11) Uani 1 1 d . . .
H22 H 0.7033 0.7518 0.1604 0.137 Uiso 1 1 calc R . .
C23 C 0.6804(2) 0.8182(4) 0.2685(3) 0.1049(10) Uani 1 1 d . . .
H23 H 0.7369 0.8799 0.3010 0.126 Uiso 1 1 calc R . .
C24 C 0.61783(17) 0.8043(3) 0.30496(18) 0.0840(8) Uani 1 1 d . . .
H24 H 0.6313 0.8577 0.3621 0.101 Uiso 1 1 calc R . .
C25 C 0.47088(15) 0.6953(3) 0.29936(15) 0.0626(6) Uani 1 1 d . . .
C00A C 0.53564(16) 0.7127(3) 0.25823(16) 0.0681(6) Uani 1 1 d . . .
N1 N 0.15018(11) 0.5780(2) 0.24458(10) 0.0588(5) Uani 1 1 d . . .
O1 O 0.40710(16) 0.4778(3) 0.04479(14) 0.1227(8) Uani 1 1 d . . .
O2 O 0.49180(11) 0.7461(2) 0.37748(11) 0.0819(6) 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 1.379(4) . ?
C1 C5 1.394(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 N1 1.401(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 N1 1.400(2) . ?
C13 C18 1.383(3) . ?
C13 C14 1.398(3) . ?
C13 N1 1.414(3) . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 C19 1.484(3) . ?
C17 C18 1.388(3) . ?
C17 C25 1.491(3) . ?
C18 H18 0.9500 . ?
C19 O1 1.218(3) . ?
C19 C20 1.487(4) . ?
C20 C21 1.390(3) . ?
C20 C00A 1.407(3) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C00A 1.389(3) . ?
C24 H24 0.9500 . ?
C25 O2 1.218(2) . ?
C25 C00A 1.482(3) . ?

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 C5 116.7(2) . . ?
C2 C1 H1 121.7 . . ?
C5 C1 H1 121.7 . . ?
C1 C2 C3 122.2(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C6 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C6 C4 H4 120.5 . . ?
C1 C5 C6 122.0(2) . . ?
C1 C5 N1 129.3(2) . . ?
C6 C5 N1 108.68(18) . . ?
C5 C6 C4 119.5(2) . . ?
C5 C6 C7 107.4(2) . . ?
C4 C6 C7 133.1(2) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 133.7(2) . . ?
C12 C7 C6 106.99(18) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 122.5(2) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 H11 121.7 . . ?
C11 C12 N1 129.0(2) . . ?
C11 C12 C7 122.1(2) . . ?
N1 C12 C7 108.82(18) . . ?
C18 C13 C14 119.8(2) . . ?
C18 C13 N1 119.66(17) . . ?
C14 C13 N1 120.51(19) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.03(19) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 C19 119.9(2) . . ?
C17 C16 C19 120.8(2) . . ?
C18 C17 C16 119.61(19) . . ?
C18 C17 C25 119.20(18) . . ?
C16 C17 C25 121.02(19) . . ?
C13 C18 C17 120.55(18) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
O1 C19 C16 120.2(3) . . ?
O1 C19 C20 121.6(2) . . ?
C16 C19 C20 118.2(2) . . ?
C21 C20 C00A 119.7(3) . . ?
C21 C20 C19 119.6(3) . . ?
C00A C20 C19 120.7(2) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C00A C24 C23 120.3(3) . . ?
C00A C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O2 C25 C00A 121.6(2) . . ?
O2 C25 C17 120.6(2) . . ?
C00A C25 C17 117.8(2) . . ?
C24 C00A C20 119.5(2) . . ?
C24 C00A C25 119.7(2) . . ?
C20 C00A C25 120.9(2) . . ?
C12 N1 C5 108.10(17) . . ?
C12 N1 C13 125.63(17) . . ?
C5 N1 C13 125.84(16) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_c:\users\liuguo~1\desktop\1\1\1_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1573955'
_audit_update_record             
;
2017-09-12 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H15 N O2'
_chemical_formula_weight         373.39

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   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                   13.7811(8)
_cell_length_b                   3.8536(2)
_cell_length_c                   35.911(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.057(2)
_cell_angle_gamma                90.00
_cell_volume                     1902.37(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      2.2742
_cell_measurement_theta_max      27.1891

_exptl_crystal_description       plate-like
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4282
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4282
_reflns_number_gt                3491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)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         4282
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.2107
_refine_ls_goodness_of_fit_ref   1.599
_refine_ls_restrained_S_all      1.599
_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
O1 O 0.34573(10) 1.0136(4) 0.72504(4) 0.0293(4) Uani 1 1 d . . .
O2 O 0.65376(10) 0.4777(4) 0.80612(4) 0.0295(4) Uani 1 1 d . . .
N1 N 0.55244(12) 0.4591(4) 0.62977(5) 0.0250(4) Uani 1 1 d . . .
C1 C 0.63003(15) 0.4970(5) 0.60680(6) 0.0250(5) Uani 1 1 d . . .
C2 C 0.72362(15) 0.6206(5) 0.61526(6) 0.0284(5) Uani 1 1 d . . .
H2 H 0.7450 0.6883 0.6399 0.034 Uiso 1 1 calc R . .
C3 C 0.78448(17) 0.6411(6) 0.58640(6) 0.0336(5) Uani 1 1 d . . .
H3 H 0.8486 0.7281 0.5914 0.040 Uiso 1 1 calc R . .
C4 C 0.75469(17) 0.5383(6) 0.55023(7) 0.0364(6) Uani 1 1 d . . .
H4 H 0.7992 0.5494 0.5312 0.044 Uiso 1 1 calc R . .
C5 C 0.66093(17) 0.4200(6) 0.54162(6) 0.0342(5) Uani 1 1 d . . .
H5 H 0.6402 0.3551 0.5168 0.041 Uiso 1 1 calc R . .
C6 C 0.59744(15) 0.3978(5) 0.57009(6) 0.0265(5) Uani 1 1 d . . .
C7 C 0.49655(15) 0.3007(5) 0.57097(6) 0.0264(5) Uani 1 1 d . . .
C8 C 0.42703(17) 0.1833(6) 0.54370(6) 0.0330(5) Uani 1 1 d . . .
H8 H 0.4435 0.1544 0.5186 0.040 Uiso 1 1 calc R . .
C9 C 0.33491(16) 0.1104(6) 0.55341(6) 0.0347(5) Uani 1 1 d . . .
H9 H 0.2873 0.0330 0.5348 0.042 Uiso 1 1 calc R . .
C10 C 0.31013(16) 0.1480(6) 0.59008(6) 0.0298(5) Uani 1 1 d . . .
H10 H 0.2459 0.0936 0.5961 0.036 Uiso 1 1 calc R . .
C11 C 0.37724(15) 0.2633(5) 0.61811(6) 0.0259(5) Uani 1 1 d . . .
H11 H 0.3603 0.2879 0.6432 0.031 Uiso 1 1 calc R . .
C12 C 0.47055(14) 0.3414(5) 0.60788(6) 0.0242(5) Uani 1 1 d . . .
C13 C 0.55941(14) 0.4976(5) 0.66899(5) 0.0227(4) Uani 1 1 d . . .
C14 C 0.48594(13) 0.6627(5) 0.68682(5) 0.0219(4) Uani 1 1 d . . .
H14 H 0.4311 0.7536 0.6725 0.026 Uiso 1 1 calc R . .
C15 C 0.64026(14) 0.3642(5) 0.69003(6) 0.0229(4) Uani 1 1 d . . .
H15 H 0.6907 0.2514 0.6780 0.028 Uiso 1 1 calc R . .
C16 C 0.64642(13) 0.3971(5) 0.72842(6) 0.0218(4) Uani 1 1 d . . .
H16 H 0.7013 0.3057 0.7426 0.026 Uiso 1 1 calc R . .
C17 C 0.49222(13) 0.6957(5) 0.72550(5) 0.0204(4) Uani 1 1 d . . .
C18 C 0.57342(13) 0.5620(5) 0.74656(5) 0.0209(4) Uani 1 1 d . . .
C19 C 0.58266(14) 0.5939(5) 0.78786(5) 0.0222(4) Uani 1 1 d . . .
C20 C 0.50272(14) 0.7685(5) 0.80643(6) 0.0236(5) Uani 1 1 d . . .
C21 C 0.42017(14) 0.8965(5) 0.78514(6) 0.0242(5) Uani 1 1 d . . .
C22 C 0.41334(13) 0.8791(5) 0.74378(6) 0.0231(4) Uani 1 1 d . . .
C23 C 0.34472(15) 1.0484(5) 0.80326(7) 0.0302(5) Uani 1 1 d . . .
H23 H 0.2889 1.1342 0.7891 0.036 Uiso 1 1 calc R . .
C24 C 0.35091(17) 1.0745(6) 0.84179(7) 0.0355(6) Uani 1 1 d . . .
H24 H 0.2991 1.1764 0.8540 0.043 Uiso 1 1 calc R . .
C25 C 0.43295(17) 0.9518(6) 0.86274(7) 0.0353(5) Uani 1 1 d . . .
H25 H 0.4371 0.9728 0.8892 0.042 Uiso 1 1 calc R . .
C26 C 0.50832(16) 0.7994(6) 0.84506(6) 0.0304(5) Uani 1 1 d . . .
H26 H 0.5640 0.7158 0.8594 0.036 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
O1 C22 1.225(2) . ?
O2 C19 1.225(2) . ?
N1 C1 1.404(3) . ?
N1 C12 1.404(3) . ?
N1 C13 1.413(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.369(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C15 1.399(3) . ?
C14 C17 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(3) . ?
C17 C22 1.488(3) . ?
C18 C19 1.485(3) . ?
C19 C20 1.488(3) . ?
C20 C26 1.389(3) . ?
C20 C21 1.414(3) . ?
C21 C23 1.394(3) . ?
C21 C22 1.483(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 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
C1 N1 C12 108.67(16) . . ?
C1 N1 C13 125.04(17) . . ?
C12 N1 C13 125.97(17) . . ?
C2 C1 N1 129.92(19) . . ?
C2 C1 C6 121.69(19) . . ?
N1 C1 C6 108.34(17) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.49(19) . . ?
C5 C6 C7 133.5(2) . . ?
C1 C6 C7 107.01(18) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 133.1(2) . . ?
C12 C7 C6 107.58(18) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.17(19) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C11 C12 N1 129.91(19) . . ?
C11 C12 C7 121.69(19) . . ?
N1 C12 C7 108.39(18) . . ?
C14 C13 C15 119.84(18) . . ?
C14 C13 N1 120.47(17) . . ?
C15 C13 N1 119.68(18) . . ?
C13 C14 C17 120.39(17) . . ?
C13 C14 H14 119.8 . . ?
C17 C14 H14 119.8 . . ?
C16 C15 C13 119.72(18) . . ?
C16 C15 H15 120.1 . . ?
C13 C15 H15 120.1 . . ?
C15 C16 C18 120.95(17) . . ?
C15 C16 H16 119.5 . . ?
C18 C16 H16 119.5 . . ?
C14 C17 C18 119.68(18) . . ?
C14 C17 C22 119.22(16) . . ?
C18 C17 C22 121.09(18) . . ?
C16 C18 C17 119.42(18) . . ?
C16 C18 C19 119.48(17) . . ?
C17 C18 C19 121.10(18) . . ?
O2 C19 C18 120.90(18) . . ?
O2 C19 C20 121.00(18) . . ?
C18 C19 C20 118.10(16) . . ?
C26 C20 C21 119.73(19) . . ?
C26 C20 C19 119.71(18) . . ?
C21 C20 C19 120.55(18) . . ?
C23 C21 C20 119.5(2) . . ?
C23 C21 C22 119.34(19) . . ?
C20 C21 C22 121.16(18) . . ?
O1 C22 C21 121.52(18) . . ?
O1 C22 C17 120.65(18) . . ?
C21 C22 C17 117.83(16) . . ?
C24 C23 C21 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C21 C23 H23 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C20 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C20 C26 H26 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.073
