# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1032464'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46

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   'Cc   '

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

_cell_length_a                   11.0759(7)
_cell_length_b                   29.6119(13)
_cell_length_c                   7.7409(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.900(5)
_cell_angle_gamma                90.00
_cell_volume                     2131.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1801
_cell_measurement_theta_min      3.3732
_cell_measurement_theta_max      29.1690

_exptl_crystal_description       bolck
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0395
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4706
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2811
_reflns_number_gt                2162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0351P)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     SHELXL
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_number_reflns         2811
_refine_ls_number_parameters     273
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_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 -0.1123(2) 0.44297(6) 0.7807(4) 0.0742(7) Uani 1 1 d . . .
N1 N 0.4627(3) 0.24052(8) 0.2585(4) 0.0670(8) Uani 1 1 d . . .
C1 C 0.1097(3) 0.39563(8) 0.5219(4) 0.0442(6) Uani 1 1 d . . .
C2 C 0.5239(3) 0.39803(7) 0.1191(4) 0.0400(6) Uani 1 1 d . . .
C3 C 0.6234(3) 0.32198(8) 0.1141(4) 0.0425(6) Uani 1 1 d . . .
C5 C 0.6517(3) 0.42004(8) 0.1772(5) 0.0531(7) Uani 1 1 d . . .
H5 H 0.7375 0.4039 0.2410 0.064 Uiso 1 1 calc R . .
C7 C 0.0614(3) 0.36534(8) 0.6086(4) 0.0486(7) Uani 1 1 d . . .
H7 H 0.0793 0.3347 0.6077 0.058 Uiso 1 1 calc R . .
C9 C 0.3979(3) 0.42286(8) 0.0238(4) 0.0480(7) Uani 1 1 d . . .
H9 H 0.3116 0.4089 -0.0148 0.058 Uiso 1 1 calc R . .
C10 C 0.3998(3) 0.46842(8) -0.0144(5) 0.0588(8) Uani 1 1 d . . .
H10 H 0.3144 0.4848 -0.0806 0.071 Uiso 1 1 calc R . .
C12 C 0.6028(3) 0.32313(9) -0.0790(5) 0.0576(8) Uani 1 1 d . . .
H12 H 0.5303 0.3410 -0.1822 0.069 Uiso 1 1 calc R . .
C14 C 0.6515(3) 0.46565(9) 0.1403(5) 0.0635(9) Uani 1 1 d . . .
H14 H 0.7375 0.4802 0.1811 0.076 Uiso 1 1 calc R . .
C15 C 0.5266(4) 0.48944(9) 0.0449(5) 0.0640(9) Uani 1 1 d . . .
H15 H 0.5273 0.5201 0.0198 0.077 Uiso 1 1 calc R . .
C16 C 0.7348(3) 0.29620(8) 0.2653(5) 0.0532(7) Uani 1 1 d . . .
H16 H 0.7512 0.2955 0.3965 0.064 Uiso 1 1 calc R . .
C19 C 0.4594(3) 0.27898(9) 0.2384(4) 0.0455(6) Uani 1 1 d . . .
C20 C 0.3601(3) 0.34757(7) 0.2890(4) 0.0403(6) Uani 1 1 d . . .
C21 C 0.5286(3) 0.34860(7) 0.1570(4) 0.0384(6) Uani 1 1 d . . .
C22 C 0.3206(3) 0.40117(8) 0.4867(4) 0.0462(7) Uani 1 1 d . . .
H22 H 0.3512 0.4266 0.5709 0.055 Uiso 1 1 calc R . .
C23 C 0.1931(3) 0.38007(7) 0.4353(4) 0.0430(7) Uani 1 1 d . . .
C24 C 0.1513(3) 0.34238(8) 0.3089(4) 0.0515(7) Uani 1 1 d . . .
H24 H 0.0670 0.3273 0.2730 0.062 Uiso 1 1 calc R . .
C25 C 0.4523(3) 0.32752(7) 0.2227(4) 0.0408(6) Uani 1 1 d . . .
C26 C 0.4025(3) 0.38514(8) 0.4152(4) 0.0449(7) Uani 1 1 d . . .
H26 H 0.4875 0.3998 0.4523 0.054 Uiso 1 1 calc R . .
C27 C 0.6900(4) 0.29776(10) -0.1184(6) 0.0726(10) Uani 1 1 d . . .
H27 H 0.6746 0.2981 -0.2491 0.087 Uiso 1 1 calc R . .
C28 C 0.0052(3) 0.45573(8) 0.6100(5) 0.0554(8) Uani 1 1 d . . .
H28 H -0.0139 0.4863 0.6099 0.066 Uiso 1 1 calc R . .
C30 C -0.0130(3) 0.37974(8) 0.6967(5) 0.0520(7) Uani 1 1 d . . .
H30 H -0.0441 0.3589 0.7542 0.062 Uiso 1 1 calc R . .
C31 C 0.0781(3) 0.44117(8) 0.5232(4) 0.0490(7) Uani 1 1 d . . .
H31 H 0.1072 0.4622 0.4636 0.059 Uiso 1 1 calc R . .
C32 C 0.2326(3) 0.32685(8) 0.2355(5) 0.0491(7) Uani 1 1 d . . .
H32 H 0.2010 0.3020 0.1483 0.059 Uiso 1 1 calc R . .
C33 C -0.0400(3) 0.42474(9) 0.6981(5) 0.0514(7) Uani 1 1 d . . .
C34 C 0.7986(4) 0.27222(10) 0.0331(6) 0.0723(10) Uani 1 1 d . . .
H34 H 0.8568 0.2553 0.0051 0.087 Uiso 1 1 calc R . .
C35 C 0.8223(3) 0.27140(9) 0.2249(6) 0.0671(9) Uani 1 1 d . . .
H35 H 0.8970 0.2542 0.3282 0.081 Uiso 1 1 calc R . .
C37 C -0.1661(4) 0.41334(11) 0.8648(7) 0.0905(12) Uani 1 1 d . . .
H37A H -0.2262 0.3911 0.7640 0.136 Uiso 1 1 calc R . .
H37B H -0.2215 0.4301 0.9046 0.136 Uiso 1 1 calc R . .
H37C H -0.0875 0.3986 0.9833 0.136 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 C33 1.377(3) . ?
O1 C37 1.404(3) . ?
N1 C19 1.147(3) . ?
C1 C7 1.389(3) . ?
C1 C31 1.395(3) . ?
C1 C23 1.480(3) . ?
C2 C9 1.383(3) . ?
C2 C5 1.393(3) . ?
C2 C21 1.488(3) . ?
C3 C16 1.381(4) . ?
C3 C12 1.385(3) . ?
C3 C21 1.488(3) . ?
C5 C14 1.380(3) . ?
C5 H5 0.9300 . ?
C7 C30 1.392(3) . ?
C7 H7 0.9300 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.368(4) . ?
C10 H10 0.9300 . ?
C12 C27 1.382(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.359(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C35 1.380(3) . ?
C16 H16 0.9300 . ?
C19 C25 1.441(3) . ?
C20 C32 1.381(3) . ?
C20 C26 1.383(3) . ?
C20 C25 1.493(3) . ?
C21 C25 1.352(3) . ?
C22 C26 1.378(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C24 C32 1.379(3) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C27 C34 1.364(5) . ?
C27 H27 0.9300 . ?
C28 C31 1.371(3) . ?
C28 C33 1.389(3) . ?
C28 H28 0.9300 . ?
C30 C33 1.367(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 C35 1.360(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C33 O1 C37 118.1(2) . . ?
C7 C1 C31 117.2(2) . . ?
C7 C1 C23 121.1(2) . . ?
C31 C1 C23 121.7(2) . . ?
C9 C2 C5 118.5(2) . . ?
C9 C2 C21 123.0(2) . . ?
C5 C2 C21 118.4(2) . . ?
C16 C3 C12 118.4(2) . . ?
C16 C3 C21 121.2(2) . . ?
C12 C3 C21 120.4(2) . . ?
C14 C5 C2 120.3(3) . . ?
C14 C5 H5 119.9 . . ?
C2 C5 H5 119.9 . . ?
C1 C7 C30 121.6(2) . . ?
C1 C7 H7 119.2 . . ?
C30 C7 H7 119.2 . . ?
C2 C9 C10 120.3(2) . . ?
C2 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C15 C10 C9 120.2(2) . . ?
C15 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C27 C12 C3 120.0(3) . . ?
C27 C12 H12 120.0 . . ?
C3 C12 H12 120.0 . . ?
C15 C14 C5 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C5 C14 H14 119.8 . . ?
C14 C15 C10 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C35 C16 C3 121.1(3) . . ?
C35 C16 H16 119.5 . . ?
C3 C16 H16 119.5 . . ?
N1 C19 C25 176.2(2) . . ?
C32 C20 C26 118.0(2) . . ?
C32 C20 C25 119.9(2) . . ?
C26 C20 C25 122.0(2) . . ?
C25 C21 C3 120.02(19) . . ?
C25 C21 C2 124.49(18) . . ?
C3 C21 C2 115.48(18) . . ?
C26 C22 C23 121.2(2) . . ?
C26 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 C1 121.2(2) . . ?
C22 C23 C1 121.2(2) . . ?
C32 C24 C23 121.1(2) . . ?
C32 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C21 C25 C19 118.41(19) . . ?
C21 C25 C20 129.01(18) . . ?
C19 C25 C20 112.56(19) . . ?
C22 C26 C20 121.1(2) . . ?
C22 C26 H26 119.5 . . ?
C20 C26 H26 119.5 . . ?
C34 C27 C12 120.5(3) . . ?
C34 C27 H27 119.8 . . ?
C12 C27 H27 119.8 . . ?
C31 C28 C33 119.9(2) . . ?
C31 C28 H28 120.0 . . ?
C33 C28 H28 120.0 . . ?
C33 C30 C7 119.5(2) . . ?
C33 C30 H30 120.2 . . ?
C7 C30 H30 120.2 . . ?
C28 C31 C1 121.6(2) . . ?
C28 C31 H31 119.2 . . ?
C1 C31 H31 119.2 . . ?
C24 C32 C20 121.2(2) . . ?
C24 C32 H32 119.4 . . ?
C20 C32 H32 119.4 . . ?
C30 C33 O1 124.8(2) . . ?
C30 C33 C28 120.1(2) . . ?
O1 C33 C28 115.1(2) . . ?
C35 C34 C27 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C27 C34 H34 119.8 . . ?
C34 C35 C16 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C16 C35 H35 120.2 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.030
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1032465'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0340(3)
_cell_length_b                   10.1300(3)
_cell_length_c                   23.5530(6)
_cell_angle_alpha                77.824(2)
_cell_angle_beta                 84.358(2)
_cell_angle_gamma                65.810(3)
_cell_volume                     2134.50(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17428
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7334
_reflns_number_gt                6501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0739P)²+0.2790P] 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       0.100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7334
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
N2 N 0.11946(16) 0.05691(15) 0.21341(6) 0.0610(3) Uani 1 1 d . . .
C1 C 0.15696(16) 0.14919(15) 0.21371(6) 0.0475(3) Uani 1 1 d . . .
C2 C 0.23746(15) 0.34255(14) 0.17071(6) 0.0439(3) Uani 1 1 d . . .
C3 C 0.72363(16) 0.25628(17) 0.43622(6) 0.0501(3) Uani 1 1 d . . .
C4 C 0.30094(17) 0.31397(17) 0.30340(7) 0.0514(3) Uani 1 1 d . . .
H4 H 0.3691 0.3378 0.2786 0.062 Uiso 1 1 calc R . .
C5 C 0.75192(16) 0.24155(16) 0.25351(6) 0.0474(3) Uani 1 1 d . . .
C6 C 0.25959(16) 0.47839(15) 0.17243(6) 0.0456(3) Uani 1 1 d . . .
C7 C 0.59311(18) 0.05478(18) 0.22589(8) 0.0584(4) Uani 1 1 d . . .
H7 H 0.5546 0.1417 0.2404 0.070 Uiso 1 1 calc R . .
C8 C 0.30472(17) 0.31016(18) 0.36205(7) 0.0531(3) Uani 1 1 d . . .
H8 H 0.3764 0.3304 0.3761 0.064 Uiso 1 1 calc R . .
C9 C 0.19654(16) 0.28264(14) 0.28066(6) 0.0455(3) Uani 1 1 d . . .
O2 O 0.22929(18) 0.2579(2) 0.64067(6) 0.0919(5) Uani 1 1 d . . .
C10 C 0.09652(17) 0.25128(18) 0.37765(7) 0.0551(4) Uani 1 1 d . . .
H10 H 0.0252 0.2324 0.4021 0.066 Uiso 1 1 calc R . .
C11 C 0.75586(15) 0.15316(15) 0.15855(6) 0.0479(3) Uani 1 1 d . . .
C12 C 0.09343(17) 0.25342(18) 0.31914(7) 0.0534(3) Uani 1 1 d . . .
H12 H 0.0207 0.2349 0.3050 0.064 Uiso 1 1 calc R . .
C13 C 0.15021(18) 0.59379(17) 0.19453(7) 0.0559(4) Uani 1 1 d . . .
H13 H 0.0639 0.5854 0.2091 0.067 Uiso 1 1 calc R . .
C14 C 0.6643(2) 0.37635(17) 0.33224(7) 0.0618(4) Uani 1 1 d . . .
H14 H 0.6119 0.4659 0.3442 0.074 Uiso 1 1 calc R . .
C15 C 0.70179(16) 0.03620(16) 0.18309(7) 0.0504(3) Uani 1 1 d . . .
C16 C 0.38654(17) 0.49358(16) 0.15040(7) 0.0518(3) Uani 1 1 d . . .
H16 H 0.4590 0.4184 0.1344 0.062 Uiso 1 1 calc R . .
C17 C 0.20401(16) 0.27677(16) 0.40095(6) 0.0483(3) Uani 1 1 d . . .
C18 C 0.33190(17) 0.15344(18) 0.10630(7) 0.0556(4) Uani 1 1 d . . .
H18 H 0.3694 0.0796 0.1386 0.067 Uiso 1 1 calc R . .
C19 C 0.72830(16) 0.24932(16) 0.37397(6) 0.0476(3) Uani 1 1 d . . .
C20 C 0.08334(18) 0.3111(2) 0.49737(7) 0.0600(4) Uani 1 1 d . . .
H20 H -0.0059 0.3428 0.4795 0.072 Uiso 1 1 calc R . .
C21 C 0.19933(15) 0.26618(14) 0.21917(6) 0.0442(3) Uani 1 1 d . . .
C22 C 0.6771(2) 0.37217(17) 0.27390(7) 0.0610(4) Uani 1 1 d . . .
H22 H 0.6343 0.4594 0.2473 0.073 Uiso 1 1 calc R . .
C23 C 0.20976(17) 0.26832(16) 0.46418(6) 0.0498(3) Uani 1 1 d . . .
C24 C 0.81256(17) 0.11369(15) 0.29475(7) 0.0519(3) Uani 1 1 d . . .
H24 H 0.8618 0.0239 0.2827 0.062 Uiso 1 1 calc R . .
C25 C 0.80084(17) 0.11792(16) 0.35308(7) 0.0524(3) Uani 1 1 d . . .
H25 H 0.8426 0.0303 0.3796 0.063 Uiso 1 1 calc R . .
C26 C 0.40624(19) 0.62061(18) 0.15211(7) 0.0590(4) Uani 1 1 d . . .
H26 H 0.4928 0.6292 0.1381 0.071 Uiso 1 1 calc R . .
C27 C 0.25677(16) 0.29934(16) 0.11318(6) 0.0477(3) Uani 1 1 d . . .
C28 C 0.77062(16) 0.24408(15) 0.19014(6) 0.0477(3) Uani 1 1 d . . .
C29 C 0.80763(19) 0.36389(17) 0.15948(7) 0.0553(4) Uani 1 1 d . . .
C30 C 0.78875(17) 0.17126(16) 0.09521(7) 0.0500(3) Uani 1 1 d . . .
O1 O 0.7156(2) 0.2940(2) 0.60961(6) 0.0995(5) Uani 1 1 d . . .
N1 N 0.8350(2) 0.46288(18) 0.13860(7) 0.0775(5) Uani 1 1 d . . .
C31 C 0.0844(2) 0.3085(2) 0.55634(7) 0.0646(4) Uani 1 1 d . . .
H31 H -0.0028 0.3383 0.5774 0.077 Uiso 1 1 calc R . .
C32 C 0.34126(19) 0.2169(2) 0.49288(7) 0.0629(4) Uani 1 1 d . . .
H32 H 0.4287 0.1851 0.4721 0.075 Uiso 1 1 calc R . .
C33 C 0.7202(2) 0.2728(2) 0.55387(8) 0.0687(5) Uani 1 1 d . . .
C34 C 0.7062(2) 0.2171(2) -0.00227(8) 0.0714(5) Uani 1 1 d . . .
H34 H 0.6319 0.2368 -0.0276 0.086 Uiso 1 1 calc R . .
C35 C 0.92459(19) 0.1622(2) 0.07290(8) 0.0609(4) Uani 1 1 d . . .
H35 H 0.9989 0.1444 0.0978 0.073 Uiso 1 1 calc R . .
C36 C 0.3442(2) 0.2124(2) 0.55171(8) 0.0716(5) Uani 1 1 d . . .
H36 H 0.4333 0.1762 0.5702 0.086 Uiso 1 1 calc R . .
C37 C 0.2982(2) 0.73369(17) 0.17443(8) 0.0629(4) Uani 1 1 d . . .
H37 H 0.3119 0.8184 0.1757 0.075 Uiso 1 1 calc R . .
C38 C 0.6907(2) 0.3970(2) 0.51152(8) 0.0738(5) Uani 1 1 d . . .
H38 H 0.6688 0.4873 0.5220 0.089 Uiso 1 1 calc R . .
C39 C 0.3509(2) 0.1180(2) 0.05158(9) 0.0728(5) Uani 1 1 d . . .
H39 H 0.4008 0.0204 0.0473 0.087 Uiso 1 1 calc R . .
C40 C 0.1698(2) 0.72140(17) 0.19487(8) 0.0631(4) Uani 1 1 d . . .
H40 H 0.0958 0.7991 0.2090 0.076 Uiso 1 1 calc R . .
C41 C 0.7545(2) -0.09308(18) 0.16122(8) 0.0672(4) Uani 1 1 d . . .
H41 H 0.8259 -0.1077 0.1321 0.081 Uiso 1 1 calc R . .
C42 C 0.9496(2) 0.1796(2) 0.01349(9) 0.0714(5) Uani 1 1 d . . .
H42 H 1.0413 0.1725 -0.0012 0.086 Uiso 1 1 calc R . .
C43 C 0.2030(2) 0.4067(2) 0.06405(8) 0.0682(4) Uani 1 1 d . . .
H43 H 0.1531 0.5046 0.0678 0.082 Uiso 1 1 calc R . .
C44 C 0.6934(2) 0.3888(2) 0.45402(8) 0.0656(4) Uani 1 1 d . . .
H44 H 0.6745 0.4740 0.4261 0.079 Uiso 1 1 calc R . .
C45 C 0.2154(2) 0.2614(2) 0.58339(7) 0.0635(4) Uani 1 1 d . . .
C46 C 0.7514(2) 0.1341(2) 0.47968(8) 0.0713(5) Uani 1 1 d . . .
H46 H 0.7714 0.0437 0.4696 0.086 Uiso 1 1 calc R . .
C47 C 0.7504(3) 0.1410(2) 0.53795(8) 0.0802(6) Uani 1 1 d . . .
H47 H 0.7702 0.0561 0.5662 0.096 Uiso 1 1 calc R . .
C48 C 0.6805(2) 0.1976(2) 0.05690(8) 0.0634(4) Uani 1 1 d . . .
H48 H 0.5893 0.2022 0.0713 0.076 Uiso 1 1 calc R . .
C49 C 0.5413(2) -0.0534(2) 0.24715(9) 0.0725(5) Uani 1 1 d . . .
H49 H 0.4696 -0.0396 0.2762 0.087 Uiso 1 1 calc R . .
C50 C 0.2223(3) 0.3705(3) 0.00978(8) 0.0858(6) Uani 1 1 d . . .
H50 H 0.1852 0.4438 -0.0227 0.103 Uiso 1 1 calc R . .
C51 C 0.8413(2) 0.2072(2) -0.02380(8) 0.0702(5) Uani 1 1 d . . .
H51 H 0.8592 0.2193 -0.0637 0.084 Uiso 1 1 calc R . .
C52 C 0.7006(3) -0.2015(2) 0.18294(11) 0.0860(7) Uani 1 1 d . . .
H52 H 0.7367 -0.2881 0.1682 0.103 Uiso 1 1 calc R . .
C53 C 0.2963(2) 0.2264(3) 0.00348(9) 0.0844(7) Uani 1 1 d . . .
H53 H 0.3096 0.2022 -0.0332 0.101 Uiso 1 1 calc R . .
C54 C 0.5957(3) -0.1816(2) 0.22537(10) 0.0819(6) Uani 1 1 d . . .
H54 H 0.5609 -0.2546 0.2396 0.098 Uiso 1 1 calc R . .
C55 C 0.1009(3) 0.3142(3) 0.67405(9) 0.1004(8) Uani 1 1 d . . .
H55A H 0.0451 0.4154 0.6573 0.151 Uiso 1 1 calc R . .
H55B H 0.1265 0.3078 0.7130 0.151 Uiso 1 1 calc R . .
H55C H 0.0437 0.2578 0.6745 0.151 Uiso 1 1 calc R . .
C56 C 0.7502(4) 0.1724(4) 0.65444(10) 0.1228(11) Uani 1 1 d . . .
H56A H 0.6823 0.1275 0.6551 0.184 Uiso 1 1 calc R . .
H56B H 0.7449 0.2031 0.6908 0.184 Uiso 1 1 calc R . .
H56C H 0.8474 0.1025 0.6485 0.184 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
N2 C1 1.1431(19) . ?
C1 C21 1.4456(18) . ?
C2 C21 1.353(2) . ?
C2 C27 1.4813(18) . ?
C2 C6 1.4901(17) . ?
C3 C46 1.377(2) . ?
C3 C44 1.396(2) . ?
C3 C19 1.478(2) . ?
C4 C8 1.378(2) . ?
C4 C9 1.393(2) . ?
C4 H4 0.9300 . ?
C5 C24 1.389(2) . ?
C5 C22 1.389(2) . ?
C5 C28 1.482(2) . ?
C6 C16 1.383(2) . ?
C6 C13 1.391(2) . ?
C7 C49 1.381(2) . ?
C7 C15 1.392(2) . ?
C7 H7 0.9300 . ?
C8 C17 1.394(2) . ?
C8 H8 0.9300 . ?
C9 C12 1.390(2) . ?
C9 C21 1.4887(19) . ?
O2 C45 1.362(2) . ?
O2 C55 1.411(3) . ?
C10 C12 1.377(2) . ?
C10 C17 1.391(2) . ?
C10 H10 0.9300 . ?
C11 C28 1.3588(19) . ?
C11 C30 1.485(2) . ?
C11 C15 1.486(2) . ?
C12 H12 0.9300 . ?
C13 C40 1.387(2) . ?
C13 H13 0.9300 . ?
C14 C22 1.376(2) . ?
C14 C19 1.396(2) . ?
C14 H14 0.9300 . ?
C15 C41 1.387(2) . ?
C16 C26 1.389(2) . ?
C16 H16 0.9300 . ?
C17 C23 1.479(2) . ?
C18 C39 1.385(2) . ?
C18 C27 1.394(2) . ?
C18 H18 0.9300 . ?
C19 C25 1.398(2) . ?
C20 C23 1.380(2) . ?
C20 C31 1.385(2) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C32 1.390(2) . ?
C24 C25 1.376(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C37 1.374(3) . ?
C26 H26 0.9300 . ?
C27 C43 1.387(2) . ?
C28 C29 1.442(2) . ?
C29 N1 1.147(2) . ?
C30 C48 1.385(2) . ?
C30 C35 1.385(2) . ?
O1 C33 1.368(2) . ?
O1 C56 1.388(3) . ?
C31 C45 1.372(3) . ?
C31 H31 0.9300 . ?
C32 C36 1.379(2) . ?
C32 H32 0.9300 . ?
C33 C47 1.368(3) . ?
C33 C38 1.374(3) . ?
C34 C51 1.372(3) . ?
C34 C48 1.379(2) . ?
C34 H34 0.9300 . ?
C35 C42 1.384(3) . ?
C35 H35 0.9300 . ?
C36 C45 1.383(3) . ?
C36 H36 0.9300 . ?
C37 C40 1.375(3) . ?
C37 H37 0.9300 . ?
C38 C44 1.371(2) . ?
C38 H38 0.9300 . ?
C39 C53 1.377(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C52 1.399(3) . ?
C41 H41 0.9300 . ?
C42 C51 1.365(3) . ?
C42 H42 0.9300 . ?
C43 C50 1.377(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.376(3) . ?
C49 H49 0.9300 . ?
C50 C53 1.372(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C54 1.360(3) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C21 175.03(16) . . ?
C21 C2 C27 122.81(12) . . ?
C21 C2 C6 121.09(12) . . ?
C27 C2 C6 116.08(12) . . ?
C46 C3 C44 116.22(15) . . ?
C46 C3 C19 122.70(14) . . ?
C44 C3 C19 121.06(14) . . ?
C8 C4 C9 121.00(13) . . ?
C8 C4 H4 119.5 . . ?
C9 C4 H4 119.5 . . ?
C24 C5 C22 117.11(14) . . ?
C24 C5 C28 122.95(13) . . ?
C22 C5 C28 119.86(13) . . ?
C16 C6 C13 119.15(13) . . ?
C16 C6 C2 120.64(12) . . ?
C13 C6 C2 120.17(13) . . ?
C49 C7 C15 121.25(17) . . ?
C49 C7 H7 119.4 . . ?
C15 C7 H7 119.4 . . ?
C4 C8 C17 121.78(13) . . ?
C4 C8 H8 119.1 . . ?
C17 C8 H8 119.1 . . ?
C12 C9 C4 117.30(13) . . ?
C12 C9 C21 119.41(12) . . ?
C4 C9 C21 123.05(12) . . ?
C45 O2 C55 118.22(17) . . ?
C12 C10 C17 121.41(13) . . ?
C12 C10 H10 119.3 . . ?
C17 C10 H10 119.3 . . ?
C28 C11 C30 120.20(13) . . ?
C28 C11 C15 123.79(14) . . ?
C30 C11 C15 115.96(12) . . ?
C10 C12 C9 121.53(13) . . ?
C10 C12 H12 119.2 . . ?
C9 C12 H12 119.2 . . ?
C40 C13 C6 120.02(15) . . ?
C40 C13 H13 120.0 . . ?
C6 C13 H13 120.0 . . ?
C22 C14 C19 121.49(14) . . ?
C22 C14 H14 119.3 . . ?
C19 C14 H14 119.3 . . ?
C41 C15 C7 118.07(15) . . ?
C41 C15 C11 119.90(15) . . ?
C7 C15 C11 121.95(13) . . ?
C6 C16 C26 120.29(14) . . ?
C6 C16 H16 119.9 . . ?
C26 C16 H16 119.9 . . ?
C10 C17 C8 116.90(14) . . ?
C10 C17 C23 120.94(13) . . ?
C8 C17 C23 122.15(13) . . ?
C39 C18 C27 120.27(18) . . ?
C39 C18 H18 119.9 . . ?
C27 C18 H18 119.9 . . ?
C14 C19 C25 116.13(14) . . ?
C14 C19 C3 121.19(13) . . ?
C25 C19 C3 122.64(13) . . ?
C23 C20 C31 122.48(16) . . ?
C23 C20 H20 118.8 . . ?
C31 C20 H20 118.8 . . ?
C2 C21 C1 118.93(12) . . ?
C2 C21 C9 128.84(12) . . ?
C1 C21 C9 112.22(12) . . ?
C14 C22 C5 121.92(14) . . ?
C14 C22 H22 119.0 . . ?
C5 C22 H22 119.0 . . ?
C20 C23 C32 117.06(15) . . ?
C20 C23 C17 120.93(14) . . ?
C32 C23 C17 122.01(14) . . ?
C25 C24 C5 121.01(13) . . ?
C25 C24 H24 119.5 . . ?
C5 C24 H24 119.5 . . ?
C24 C25 C19 122.30(14) . . ?
C24 C25 H25 118.9 . . ?
C19 C25 H25 118.9 . . ?
C37 C26 C16 120.23(15) . . ?
C37 C26 H26 119.9 . . ?
C16 C26 H26 119.9 . . ?
C43 C27 C18 118.31(15) . . ?
C43 C27 C2 119.67(14) . . ?
C18 C27 C2 121.99(14) . . ?
C11 C28 C29 117.88(14) . . ?
C11 C28 C5 129.49(13) . . ?
C29 C28 C5 112.62(12) . . ?
N1 C29 C28 175.27(17) . . ?
C48 C30 C35 118.58(15) . . ?
C48 C30 C11 119.15(14) . . ?
C35 C30 C11 122.27(14) . . ?
C33 O1 C56 118.5(2) . . ?
C45 C31 C20 119.38(16) . . ?
C45 C31 H31 120.3 . . ?
C20 C31 H31 120.3 . . ?
C36 C32 C23 121.11(16) . . ?
C36 C32 H32 119.4 . . ?
C23 C32 H32 119.4 . . ?
O1 C33 C47 125.52(19) . . ?
O1 C33 C38 115.37(19) . . ?
C47 C33 C38 119.11(17) . . ?
C51 C34 C48 119.96(17) . . ?
C51 C34 H34 120.0 . . ?
C48 C34 H34 120.0 . . ?
C42 C35 C30 119.96(16) . . ?
C42 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C32 C36 C45 120.48(16) . . ?
C32 C36 H36 119.8 . . ?
C45 C36 H36 119.8 . . ?
C26 C37 C40 119.90(14) . . ?
C26 C37 H37 120.0 . . ?
C40 C37 H37 120.0 . . ?
C44 C38 C33 120.54(18) . . ?
C44 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C53 C39 C18 120.33(19) . . ?
C53 C39 H39 119.8 . . ?
C18 C39 H39 119.8 . . ?
C37 C40 C13 120.37(15) . . ?
C37 C40 H40 119.8 . . ?
C13 C40 H40 119.8 . . ?
C15 C41 C52 120.09(19) . . ?
C15 C41 H41 120.0 . . ?
C52 C41 H41 120.0 . . ?
C51 C42 C35 120.82(17) . . ?
C51 C42 H42 119.6 . . ?
C35 C42 H42 119.6 . . ?
C50 C43 C27 121.06(19) . . ?
C50 C43 H43 119.5 . . ?
C27 C43 H43 119.5 . . ?
C38 C44 C3 121.88(17) . . ?
C38 C44 H44 119.1 . . ?
C3 C44 H44 119.1 . . ?
O2 C45 C31 124.41(17) . . ?
O2 C45 C36 116.18(17) . . ?
C31 C45 C36 119.41(16) . . ?
C3 C46 C47 122.29(17) . . ?
C3 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C33 C47 C46 119.96(18) . . ?
C33 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C34 C48 C30 120.88(16) . . ?
C34 C48 H48 119.6 . . ?
C30 C48 H48 119.6 . . ?
C54 C49 C7 119.9(2) . . ?
C54 C49 H49 120.0 . . ?
C7 C49 H49 120.0 . . ?
C53 C50 C43 120.2(2) . . ?
C53 C50 H50 119.9 . . ?
C43 C50 H50 119.9 . . ?
C42 C51 C34 119.79(17) . . ?
C42 C51 H51 120.1 . . ?
C34 C51 H51 120.1 . . ?
C54 C52 C41 120.72(18) . . ?
C54 C52 H52 119.6 . . ?
C41 C52 H52 119.6 . . ?
C50 C53 C39 119.85(17) . . ?
C50 C53 H53 120.1 . . ?
C39 C53 H53 120.1 . . ?
C52 C54 C49 119.90(18) . . ?
C52 C54 H54 120.1 . . ?
C49 C54 H54 120.1 . . ?
O2 C55 H55A 109.5 . . ?
O2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O1 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1032466'
_audit_update_record             
;
2014-11-04 deposited with the CCDC.
2015-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H21 N O'
_chemical_formula_weight         387.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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)/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                   9.96960(10)
_cell_length_b                   43.1553(3)
_cell_length_c                   10.08110(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7640(10)
_cell_angle_gamma                90.00
_cell_volume                     4286.66(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bolck
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_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            39803
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         69.71
_reflns_number_total             8025
_reflns_number_gt                7455
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0805P)²+0.5125P] 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     SHELXL
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8025
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.012

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 0.67377(11) 0.32017(2) 0.10688(12) 0.0787(3) Uani 1 1 d . . .
N1 N 0.8460(2) 0.07928(4) 0.48442(17) 0.1104(6) Uani 1 1 d . . .
C1 C 1.0761(3) -0.01446(4) 0.3119(2) 0.1004(6) Uani 1 1 d . . .
H1A H 1.0921 -0.0350 0.3370 0.121 Uiso 1 1 calc R . .
O2 O 0.81183(14) 0.31898(2) 0.60626(12) 0.0875(3) Uani 1 1 d . . .
N2 N 0.61027(18) 0.08745(4) 1.05605(13) 0.0919(5) Uani 1 1 d . . .
C2 C 1.1360(3) 0.00866(5) 0.3897(2) 0.1148(8) Uani 1 1 d . . .
H2A H 1.1941 0.0039 0.4682 0.138 Uiso 1 1 calc R . .
C3 C 1.1122(2) 0.03945(4) 0.35444(18) 0.0912(5) Uani 1 1 d . . .
H3A H 1.1545 0.0551 0.4089 0.109 Uiso 1 1 calc R . .
C4 C 1.02625(14) 0.04685(3) 0.23918(13) 0.0611(3) Uani 1 1 d . . .
C5 C 0.9690(2) 0.02294(4) 0.15968(19) 0.0921(5) Uani 1 1 d . . .
H5A H 0.9134 0.0274 0.0792 0.111 Uiso 1 1 calc R . .
C6 C 0.9927(3) -0.00742(4) 0.1973(2) 0.1080(7) Uani 1 1 d . . .
H6A H 0.9510 -0.0232 0.1435 0.130 Uiso 1 1 calc R . .
C7 C 0.99697(13) 0.07944(3) 0.19573(12) 0.0557(3) Uani 1 1 d . . .
C8 C 1.03724(12) 0.08742(3) 0.06351(12) 0.0542(3) Uani 1 1 d . . .
C9 C 1.16301(14) 0.07785(3) 0.03533(14) 0.0610(3) Uani 1 1 d . . .
H9A H 1.2231 0.0678 0.1011 0.073 Uiso 1 1 calc R . .
C10 C 1.19953(16) 0.08311(4) -0.08950(17) 0.0737(4) Uani 1 1 d . . .
H10A H 1.2853 0.0773 -0.1060 0.088 Uiso 1 1 calc R . .
C11 C 1.11067(19) 0.09674(4) -0.18885(17) 0.0820(4) Uani 1 1 d . . .
H11A H 1.1345 0.0996 -0.2737 0.098 Uiso 1 1 calc R . .
C12 C 0.98561(18) 0.10623(5) -0.16254(16) 0.0839(5) Uani 1 1 d . . .
H12A H 0.9248 0.1155 -0.2299 0.101 Uiso 1 1 calc R . .
C13 C 0.94979(15) 0.10203(4) -0.03687(14) 0.0695(4) Uani 1 1 d . . .
H13A H 0.8660 0.1091 -0.0195 0.083 Uiso 1 1 calc R . .
C14 C 0.93148(14) 0.09880(3) 0.26974(12) 0.0585(3) Uani 1 1 d . . .
C15 C 0.88549(18) 0.08678(4) 0.38895(15) 0.0749(4) Uani 1 1 d . . .
C16 C 0.89465(13) 0.13186(3) 0.24428(12) 0.0553(3) Uani 1 1 d . . .
C17 C 0.76849(13) 0.14247(3) 0.26856(12) 0.0577(3) Uani 1 1 d . . .
H17A H 0.7082 0.1286 0.2987 0.069 Uiso 1 1 calc R . .
C18 C 0.98285(13) 0.15331(3) 0.20130(14) 0.0621(3) Uani 1 1 d . . .
H18A H 1.0682 0.1469 0.1859 0.075 Uiso 1 1 calc R . .
C19 C 0.73165(12) 0.17311(3) 0.24857(12) 0.0558(3) Uani 1 1 d . . .
H19A H 0.6466 0.1795 0.2650 0.067 Uiso 1 1 calc R . .
C20 C 0.94560(13) 0.18387(3) 0.18123(14) 0.0612(3) Uani 1 1 d . . .
H20A H 1.0062 0.1977 0.1515 0.073 Uiso 1 1 calc R . .
C21 C 0.81901(12) 0.19473(3) 0.20433(11) 0.0517(3) Uani 1 1 d . . .
C22 C 0.77881(12) 0.22753(3) 0.18069(11) 0.0516(3) Uani 1 1 d . . .
C23 C 0.64347(12) 0.23599(3) 0.14801(14) 0.0583(3) Uani 1 1 d . . .
H23A H 0.5772 0.2207 0.1430 0.070 Uiso 1 1 calc R . .
C24 C 0.87452(12) 0.25130(3) 0.18723(14) 0.0604(3) Uani 1 1 d . . .
H24A H 0.9661 0.2465 0.2094 0.072 Uiso 1 1 calc R . .
C25 C 0.60377(13) 0.26640(3) 0.12265(14) 0.0622(3) Uani 1 1 d . . .
H25A H 0.5122 0.2713 0.1013 0.075 Uiso 1 1 calc R . .
C26 C 0.83667(13) 0.28162(3) 0.16164(15) 0.0646(3) Uani 1 1 d . . .
H26A H 0.9027 0.2970 0.1661 0.077 Uiso 1 1 calc R . .
C27 C 0.70059(13) 0.28944(3) 0.12922(13) 0.0591(3) Uani 1 1 d . . .
C28 C 0.53540(18) 0.32924(4) 0.0770(2) 0.0868(5) Uani 1 1 d . . .
H28A H 0.5301 0.3512 0.0630 0.130 Uiso 1 1 calc R . .
H28B H 0.4892 0.3238 0.1505 0.130 Uiso 1 1 calc R . .
H28C H 0.4935 0.3188 -0.0028 0.130 Uiso 1 1 calc R . .
C29 C 0.4779(5) -0.01372(5) 0.8160(3) 0.1573(16) Uani 1 1 d . . .
H29A H 0.4699 -0.0342 0.8421 0.189 Uiso 1 1 calc R . .
C30 C 0.3685(4) 0.00126(5) 0.7435(3) 0.1324(11) Uani 1 1 d . . .
H30A H 0.2872 -0.0093 0.7189 0.159 Uiso 1 1 calc R . .
C31 C 0.3791(2) 0.03208(4) 0.70698(19) 0.0907(5) Uani 1 1 d . . .
H31A H 0.3056 0.0421 0.6568 0.109 Uiso 1 1 calc R . .
C32 C 0.49972(17) 0.04793(3) 0.74559(14) 0.0687(4) Uani 1 1 d . . .
C33 C 0.6109(2) 0.03224(4) 0.8157(2) 0.0986(6) Uani 1 1 d . . .
H33A H 0.6931 0.0425 0.8394 0.118 Uiso 1 1 calc R . .
C34 C 0.5989(4) 0.00168(6) 0.8495(3) 0.1462(13) Uani 1 1 d . . .
H34A H 0.6735 -0.0087 0.8956 0.175 Uiso 1 1 calc R . .
C35 C 0.51180(13) 0.08100(3) 0.71228(13) 0.0570(3) Uani 1 1 d . . .
C36 C 0.45415(13) 0.09134(3) 0.57469(12) 0.0560(3) Uani 1 1 d . . .
C37 C 0.36819(14) 0.11686(3) 0.55574(14) 0.0623(3) Uani 1 1 d . . .
H37A H 0.3404 0.1264 0.6297 0.075 Uiso 1 1 calc R . .
C38 C 0.32379(17) 0.12819(4) 0.42933(16) 0.0758(4) Uani 1 1 d . . .
H38A H 0.2659 0.1452 0.4181 0.091 Uiso 1 1 calc R . .
C39 C 0.3647(2) 0.11446(4) 0.31981(16) 0.0860(5) Uani 1 1 d . . .
H39A H 0.3371 0.1225 0.2345 0.103 Uiso 1 1 calc R . .
C40 C 0.4466(2) 0.08879(4) 0.33606(15) 0.0837(5) Uani 1 1 d . . .
H40A H 0.4735 0.0794 0.2614 0.100 Uiso 1 1 calc R . .
C41 C 0.48957(16) 0.07674(3) 0.46263(14) 0.0688(4) Uani 1 1 d . . .
H41A H 0.5422 0.0589 0.4724 0.083 Uiso 1 1 calc R . .
C42 C 0.57274(13) 0.10167(3) 0.80437(12) 0.0572(3) Uani 1 1 d . . .
C43 C 0.59538(15) 0.09279(3) 0.94382(14) 0.0678(4) Uani 1 1 d . . .
C44 C 0.61678(12) 0.13361(3) 0.77688(12) 0.0547(3) Uani 1 1 d . . .
C45 C 0.66177(13) 0.14092(3) 0.65603(13) 0.0588(3) Uani 1 1 d . . .
H45A H 0.6664 0.1255 0.5926 0.071 Uiso 1 1 calc R . .
C46 C 0.61976(14) 0.15694(3) 0.87206(12) 0.0609(3) Uani 1 1 d . . .
H46A H 0.5954 0.1524 0.9554 0.073 Uiso 1 1 calc R . .
C47 C 0.69922(13) 0.17066(3) 0.62964(12) 0.0579(3) Uani 1 1 d . . .
H47A H 0.7272 0.1750 0.5477 0.069 Uiso 1 1 calc R . .
C48 C 0.65826(14) 0.18672(3) 0.84525(12) 0.0608(3) Uani 1 1 d . . .
H48A H 0.6587 0.2019 0.9108 0.073 Uiso 1 1 calc R . .
C49 C 0.69650(12) 0.19461(3) 0.72234(11) 0.0531(3) Uani 1 1 d . . .
C50 C 0.73008(12) 0.22690(3) 0.69003(12) 0.0547(3) Uani 1 1 d . . .
C51 C 0.70574(14) 0.23774(3) 0.55872(13) 0.0618(3) Uani 1 1 d . . .
H51A H 0.6705 0.2242 0.4905 0.074 Uiso 1 1 calc R . .
C52 C 0.78316(14) 0.24808(3) 0.78904(13) 0.0634(3) Uani 1 1 d . . .
H52A H 0.8014 0.2416 0.8779 0.076 Uiso 1 1 calc R . .
C53 C 0.73224(15) 0.26812(3) 0.52613(14) 0.0660(3) Uani 1 1 d . . .
H53A H 0.7154 0.2747 0.4373 0.079 Uiso 1 1 calc R . .
C54 C 0.80903(15) 0.27829(3) 0.75803(15) 0.0689(4) Uani 1 1 d . . .
H54A H 0.8438 0.2920 0.8260 0.083 Uiso 1 1 calc R . .
C55 C 0.78364(14) 0.28854(3) 0.62624(15) 0.0645(3) Uani 1 1 d . . .
C56 C 0.7754(3) 0.33132(4) 0.4754(2) 0.1025(6) Uani 1 1 d . . .
H56A H 0.8005 0.3528 0.4754 0.154 Uiso 1 1 calc R . .
H56B H 0.6792 0.3294 0.4485 0.154 Uiso 1 1 calc R . .
H56C H 0.8218 0.3201 0.4137 0.154 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 C27 1.3648(16) . ?
O1 C28 1.4214(19) . ?
N1 C15 1.141(2) . ?
C1 C2 1.351(3) . ?
C1 C6 1.351(3) . ?
O2 C55 1.3647(17) . ?
O2 C56 1.417(2) . ?
N2 C43 1.1419(18) . ?
C2 C3 1.386(2) . ?
C3 C4 1.372(2) . ?
C4 C5 1.376(2) . ?
C4 C7 1.4887(17) . ?
C5 C6 1.374(3) . ?
C7 C14 1.3526(18) . ?
C7 C8 1.4898(17) . ?
C8 C13 1.3831(19) . ?
C8 C9 1.3900(18) . ?
C9 C10 1.381(2) . ?
C10 C11 1.365(2) . ?
C11 C12 1.376(3) . ?
C12 C13 1.380(2) . ?
C14 C15 1.4462(19) . ?
C14 C16 1.4857(18) . ?
C16 C18 1.3909(19) . ?
C16 C17 1.3947(18) . ?
C17 C19 1.3792(18) . ?
C18 C20 1.3767(19) . ?
C19 C21 1.3950(17) . ?
C20 C21 1.3987(17) . ?
C21 C22 1.4807(17) . ?
C22 C23 1.3880(17) . ?
C22 C24 1.3955(17) . ?
C23 C25 1.3831(18) . ?
C24 C26 1.3752(19) . ?
C25 C27 1.3804(19) . ?
C26 C27 1.3878(19) . ?
C29 C30 1.379(5) . ?
C29 C34 1.373(5) . ?
C30 C31 1.388(3) . ?
C31 C32 1.387(2) . ?
C32 C33 1.396(3) . ?
C32 C35 1.4756(18) . ?
C33 C34 1.372(3) . ?
C35 C42 1.3618(18) . ?
C35 C36 1.4866(18) . ?
C36 C41 1.3854(18) . ?
C36 C37 1.3909(18) . ?
C37 C38 1.374(2) . ?
C38 C39 1.369(2) . ?
C39 C40 1.371(3) . ?
C40 C41 1.384(2) . ?
C42 C43 1.4413(18) . ?
C42 C44 1.4855(18) . ?
C44 C46 1.3879(18) . ?
C44 C45 1.3969(17) . ?
C45 C47 1.3737(18) . ?
C46 C48 1.3798(19) . ?
C47 C49 1.3964(17) . ?
C48 C49 1.3930(17) . ?
C49 C50 1.4812(17) . ?
C50 C51 1.3900(18) . ?
C50 C52 1.3966(18) . ?
C51 C53 1.387(2) . ?
C52 C54 1.374(2) . ?
C53 C55 1.378(2) . ?
C54 C55 1.387(2) . ?

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
C27 O1 C28 117.52(12) . . ?
C2 C1 C6 119.36(17) . . ?
C55 O2 C56 118.02(14) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C3 C2 120.03(18) . . ?
C3 C4 C5 117.97(15) . . ?
C3 C4 C7 122.55(13) . . ?
C5 C4 C7 119.45(13) . . ?
C6 C5 C4 121.03(18) . . ?
C1 C6 C5 120.52(18) . . ?
C14 C7 C4 120.71(12) . . ?
C14 C7 C8 124.70(11) . . ?
C4 C7 C8 114.48(11) . . ?
C13 C8 C9 118.27(12) . . ?
C13 C8 C7 122.30(12) . . ?
C9 C8 C7 119.24(12) . . ?
C10 C9 C8 120.57(14) . . ?
C11 C10 C9 120.50(14) . . ?
C10 C11 C12 119.51(14) . . ?
C13 C12 C11 120.45(16) . . ?
C12 C13 C8 120.62(14) . . ?
C7 C14 C15 118.54(12) . . ?
C7 C14 C16 128.70(12) . . ?
C15 C14 C16 112.75(11) . . ?
N1 C15 C14 175.31(17) . . ?
C18 C16 C17 117.77(12) . . ?
C18 C16 C14 122.80(11) . . ?
C17 C16 C14 119.39(11) . . ?
C19 C17 C16 121.09(12) . . ?
C20 C18 C16 120.95(12) . . ?
C17 C19 C21 121.51(11) . . ?
C18 C20 C21 121.77(12) . . ?
C19 C21 C20 116.89(11) . . ?
C19 C21 C22 121.60(11) . . ?
C20 C21 C22 121.50(11) . . ?
C23 C22 C24 116.80(11) . . ?
C23 C22 C21 121.26(11) . . ?
C24 C22 C21 121.92(11) . . ?
C25 C23 C22 122.26(12) . . ?
C26 C24 C22 121.62(12) . . ?
C27 C25 C23 119.75(12) . . ?
C24 C26 C27 120.40(12) . . ?
O1 C27 C25 125.04(12) . . ?
O1 C27 C26 115.79(12) . . ?
C25 C27 C26 119.17(12) . . ?
C30 C29 C34 119.9(2) . . ?
C29 C30 C31 120.2(3) . . ?
C30 C31 C32 119.7(2) . . ?
C31 C32 C33 119.41(16) . . ?
C31 C32 C35 120.70(15) . . ?
C33 C32 C35 119.88(16) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C29 120.7(3) . . ?
C42 C35 C32 121.45(12) . . ?
C42 C35 C36 120.57(11) . . ?
C32 C35 C36 117.98(11) . . ?
C41 C36 C37 118.45(12) . . ?
C41 C36 C35 120.94(12) . . ?
C37 C36 C35 120.55(11) . . ?
C38 C37 C36 120.93(13) . . ?
C39 C38 C37 120.04(15) . . ?
C38 C39 C40 119.91(15) . . ?
C39 C40 C41 120.59(14) . . ?
C40 C41 C36 119.95(14) . . ?
C35 C42 C43 118.55(12) . . ?
C35 C42 C44 126.47(11) . . ?
C43 C42 C44 114.96(11) . . ?
N2 C43 C42 175.86(18) . . ?
C46 C44 C45 117.59(12) . . ?
C46 C44 C42 121.33(11) . . ?
C45 C44 C42 121.04(11) . . ?
C47 C45 C44 120.86(12) . . ?
C48 C46 C44 121.17(11) . . ?
C45 C47 C49 121.88(11) . . ?
C46 C48 C49 121.58(12) . . ?
C48 C49 C47 116.77(12) . . ?
C48 C49 C50 121.81(11) . . ?
C47 C49 C50 121.41(11) . . ?
C51 C50 C52 116.90(12) . . ?
C51 C50 C49 120.90(11) . . ?
C52 C50 C49 122.16(11) . . ?
C53 C51 C50 122.14(12) . . ?
C54 C52 C50 121.47(13) . . ?
C55 C53 C51 119.59(13) . . ?
C52 C54 C55 120.50(13) . . ?
O2 C55 C53 124.69(14) . . ?
O2 C55 C54 115.91(13) . . ?
C53 C55 C54 119.40(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        69.71
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.025
