# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_PyO-TPA
_database_code_depnum_ccdc_archive 'CCDC 933077'
_audit_update_record             
;
2015-07-23 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2013-10-16
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H20 N2 O'
_chemical_formula_sum            'C26 H20 N2 O'
_chemical_formula_weight         376.44
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.0342(3)
_cell_length_b                   17.4069(4)
_cell_length_c                   9.4392(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.757(2)
_cell_angle_gamma                90.00
_cell_volume                     1976.38(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15074
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2210
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+0.0242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1864
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.37944(18) 0.15351(15) 0.1848(2) 0.0613(6) Uani 1 1 d . . .
C2 C 0.4306(2) 0.22085(16) 0.1472(3) 0.0732(7) Uani 1 1 d . . .
H2 H 0.4013 0.2498 0.0722 0.088 Uiso 1 1 calc R . .
C3 C 0.5246(2) 0.24562(19) 0.2198(3) 0.0827(8) Uani 1 1 d . . .
H3 H 0.5590 0.2911 0.1938 0.099 Uiso 1 1 calc R . .
C4 C 0.5674(2) 0.2032(2) 0.3303(3) 0.0837(9) Uani 1 1 d . . .
H4 H 0.6304 0.2204 0.3802 0.100 Uiso 1 1 calc R . .
C5 C 0.5181(2) 0.13504(18) 0.3685(3) 0.0804(8) Uani 1 1 d . . .
H5 H 0.5484 0.1060 0.4428 0.096 Uiso 1 1 calc R . .
C6 C 0.4231(2) 0.11023(16) 0.2954(3) 0.0694(7) Uani 1 1 d . . .
H6 H 0.3890 0.0645 0.3209 0.083 Uiso 1 1 calc R . .
C7 C 0.28488(19) 0.11146(14) -0.0356(2) 0.0600(6) Uani 1 1 d . . .
C8 C 0.1951(2) 0.12476(17) -0.1263(3) 0.0765(8) Uani 1 1 d . . .
H8 H 0.1298 0.1450 -0.0914 0.092 Uiso 1 1 calc R . .
C9 C 0.2017(3) 0.1082(2) -0.2684(3) 0.0994(11) Uani 1 1 d . . .
H9 H 0.1403 0.1166 -0.3286 0.119 Uiso 1 1 calc R . .
C10 C 0.2973(3) 0.0795(2) -0.3222(3) 0.1023(11) Uani 1 1 d . . .
H10 H 0.3009 0.0682 -0.4182 0.123 Uiso 1 1 calc R . .
C11 C 0.3868(3) 0.06786(17) -0.2341(3) 0.0895(9) Uani 1 1 d . . .
H11 H 0.4526 0.0494 -0.2706 0.107 Uiso 1 1 calc R . .
C12 C 0.3814(2) 0.08305(16) -0.0914(3) 0.0736(7) Uani 1 1 d . . .
H12 H 0.4432 0.0741 -0.0321 0.088 Uiso 1 1 calc R . .
C13 C 0.18327(18) 0.11944(15) 0.1885(2) 0.0624(6) Uani 1 1 d . . .
C14 C 0.1671(2) 0.16651(16) 0.3048(3) 0.0735(8) Uani 1 1 d . . .
H14 H 0.2187 0.2047 0.3278 0.088 Uiso 1 1 calc R . .
C15 C 0.0748(2) 0.15699(16) 0.3866(3) 0.0742(7) Uani 1 1 d . . .
H15 H 0.0652 0.1893 0.4637 0.089 Uiso 1 1 calc R . .
C16 C 0.10414(19) 0.06364(15) 0.1553(3) 0.0638(7) Uani 1 1 d . . .
H16 H 0.1133 0.0319 0.0773 0.077 Uiso 1 1 calc R . .
C17 C 0.0121(2) 0.05504(15) 0.2374(3) 0.0670(7) Uani 1 1 d . . .
H17 H -0.0406 0.0180 0.2124 0.080 Uiso 1 1 calc R . .
C18 C -0.00421(19) 0.10041(15) 0.3567(3) 0.0643(7) Uani 1 1 d . . .
C19 C -0.0996(2) 0.08739(16) 0.4450(3) 0.0710(7) Uani 1 1 d . . .
H19 H -0.1559 0.0565 0.4068 0.085 Uiso 1 1 calc R . .
C20 C -0.1146(2) 0.11488(16) 0.5739(3) 0.0708(7) Uani 1 1 d . . .
H20 H -0.0611 0.1475 0.6137 0.085 Uiso 1 1 calc R . .
C21 C -0.2123(2) 0.09590(16) 0.6562(3) 0.0657(7) Uani 1 1 d . . .
C22 C -0.21261(18) 0.11977(14) 0.8081(3) 0.0603(6) Uani 1 1 d . . .
C23 C -0.2974(2) 0.09690(16) 0.8931(3) 0.0718(7) Uani 1 1 d . . .
H23 H -0.3557 0.0674 0.8557 0.086 Uiso 1 1 calc R . .
C24 C -0.2955(2) 0.11792(17) 1.0331(3) 0.0785(8) Uani 1 1 d . . .
H24 H -0.3519 0.1024 1.0920 0.094 Uiso 1 1 calc R . .
C25 C -0.2104(2) 0.16169(17) 1.0842(3) 0.0815(8) Uani 1 1 d . . .
H25 H -0.2081 0.1781 1.1780 0.098 Uiso 1 1 calc R . .
C26 C -0.1279(2) 0.18107(19) 0.9947(4) 0.0958(10) Uani 1 1 d . . .
H26 H -0.0683 0.2095 1.0314 0.115 Uiso 1 1 calc R . .
N1 N 0.28070(15) 0.12809(13) 0.1108(2) 0.0685(6) Uani 1 1 d . . .
N2 N -0.12742(18) 0.16178(14) 0.8579(3) 0.0850(7) Uani 1 1 d . . .
O1 O -0.29202(14) 0.06049(12) 0.60548(19) 0.0879(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 1.376(3) . ?
C1 C6 1.379(3) . ?
C1 N1 1.430(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(3) . ?
C7 C12 1.382(3) . ?
C7 N1 1.414(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 C16 1.389(3) . ?
C13 N1 1.410(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C18 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(3) . ?
C18 C19 1.457(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.325(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.467(3) . ?
C21 C22 1.493(3) . ?
C21 O1 1.226(3) . ?
C22 C23 1.376(3) . ?
C22 N2 1.333(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(4) . ?
C26 H26 0.9300 . ?
C26 N2 1.335(4) . ?

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 119.8(2) . . ?
C2 C1 N1 120.6(2) . . ?
C6 C1 N1 119.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 N1 121.5(2) . . ?
C12 C7 N1 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C16 118.6(2) . . ?
C14 C13 N1 119.1(2) . . ?
C16 C13 N1 122.2(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C18 121.8(2) . . ?
C18 C15 H15 119.1 . . ?
C13 C16 H16 119.8 . . ?
C17 C16 C13 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C15 C18 C17 116.9(2) . . ?
C15 C18 C19 122.6(2) . . ?
C17 C18 C19 120.4(2) . . ?
C18 C19 H19 116.5 . . ?
C20 C19 C18 127.0(3) . . ?
C20 C19 H19 116.5 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.7(3) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 118.2(2) . . ?
O1 C21 C20 122.5(2) . . ?
O1 C21 C22 119.4(2) . . ?
C23 C22 C21 120.2(2) . . ?
N2 C22 C21 117.8(2) . . ?
N2 C22 C23 122.0(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.3(3) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 117.9 . . ?
N2 C26 C25 124.2(3) . . ?
N2 C26 H26 117.9 . . ?
C7 N1 C1 119.11(18) . . ?
C13 N1 C1 118.10(19) . . ?
C13 N1 C7 122.78(19) . . ?
C22 N2 C26 116.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 N1 C7 61.8(3) . . . . ?
C2 C1 N1 C13 -119.2(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 N1 C7 -118.6(3) . . . . ?
C6 C1 N1 C13 60.3(3) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C8 C7 N1 C1 -146.6(2) . . . . ?
C8 C7 N1 C13 34.6(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C12 C7 N1 C1 31.8(3) . . . . ?
C12 C7 N1 C13 -147.1(2) . . . . ?
C13 C14 C15 C18 0.4(4) . . . . ?
C13 C16 C17 C18 -1.1(4) . . . . ?
C14 C13 C16 C17 -0.5(4) . . . . ?
C14 C13 N1 C1 30.5(3) . . . . ?
C14 C13 N1 C7 -150.6(2) . . . . ?
C14 C15 C18 C17 -2.0(4) . . . . ?
C14 C15 C18 C19 177.4(2) . . . . ?
C15 C18 C19 C20 -13.4(4) . . . . ?
C16 C13 C14 C15 0.9(4) . . . . ?
C16 C13 N1 C1 -147.4(2) . . . . ?
C16 C13 N1 C7 31.5(4) . . . . ?
C16 C17 C18 C15 2.4(4) . . . . ?
C16 C17 C18 C19 -177.0(2) . . . . ?
C17 C18 C19 C20 165.9(3) . . . . ?
C18 C19 C20 C21 -177.7(2) . . . . ?
C19 C20 C21 C22 170.6(2) . . . . ?
C19 C20 C21 O1 -8.4(4) . . . . ?
C20 C21 C22 C23 -173.8(2) . . . . ?
C20 C21 C22 N2 4.6(4) . . . . ?
C21 C22 C23 C24 178.7(2) . . . . ?
C21 C22 N2 C26 -178.5(3) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C22 N2 C26 -0.1(4) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C24 C25 C26 N2 2.4(5) . . . . ?
C25 C26 N2 C22 -1.2(5) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
N1 C7 C8 C9 179.8(3) . . . . ?
N1 C7 C12 C11 -179.0(2) . . . . ?
N1 C13 C14 C15 -177.1(2) . . . . ?
N1 C13 C16 C17 177.4(2) . . . . ?
N2 C22 C23 C24 0.4(4) . . . . ?
O1 C21 C22 C23 5.2(4) . . . . ?
O1 C21 C22 N2 -176.4(2) . . . . ?


####################################################################### 
# 
# 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_PhO-TPA
_database_code_depnum_ccdc_archive 'CCDC 933078'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2013-05-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H21 N O'
_chemical_formula_sum            'C27 H21 N O'
_chemical_formula_weight         375.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.1179(7)
_cell_length_b                   17.3412(10)
_cell_length_c                   9.5281(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.210(4)
_cell_angle_gamma                90.00
_cell_volume                     2001.78(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7466
_cell_measurement_theta_min      2.6865
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   38.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863  -19.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863   37.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    4.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8363  -99.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -55.00   13.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5863  -19.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0145008000
_diffrn_orient_matrix_UB_12      0.0348498000
_diffrn_orient_matrix_UB_13      0.0339163000
_diffrn_orient_matrix_UB_21      -0.0045406000
_diffrn_orient_matrix_UB_22      -0.0200824000
_diffrn_orient_matrix_UB_23      0.0644643000
_diffrn_orient_matrix_UB_31      0.0565969000
_diffrn_orient_matrix_UB_32      0.0072544000
_diffrn_orient_matrix_UB_33      0.0153822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2449
_reflns_number_total             4060
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1142
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
N1 N 0.71996(10) 0.62422(8) 0.39096(14) 0.0571(4) Uani 1 1 d . . .
C22 C 0.71612(12) 0.61118(9) 0.53703(17) 0.0493(4) Uani 1 1 d . . .
O1 O 1.29528(9) 0.56313(8) -0.09747(13) 0.0790(4) Uani 1 1 d . . .
C13 C 0.81778(12) 0.61608(10) 0.31432(17) 0.0492(4) Uani 1 1 d . . .
C1 C 1.21520(12) 0.62103(9) -0.29872(18) 0.0492(4) Uani 1 1 d . . .
C10 C 1.00708(12) 0.59862(10) 0.15071(17) 0.0507(4) Uani 1 1 d . . .
C9 C 1.10328(12) 0.58617(10) 0.06331(19) 0.0576(5) Uani 1 1 d . . .
H9 H 1.1603 0.5566 0.1021 0.069 Uiso 1 1 calc R . .
C8 C 1.11739(13) 0.61242(11) -0.06433(19) 0.0613(5) Uani 1 1 d . . .
H8 H 1.0619 0.6430 -0.1040 0.074 Uiso 1 1 calc R . .
C12 C 0.89701(12) 0.56123(10) 0.34875(17) 0.0531(4) Uani 1 1 d . . .
H12 H 0.8874 0.5295 0.4263 0.064 Uiso 1 1 calc R . .
C7 C 1.21524(13) 0.59668(11) -0.14874(19) 0.0558(5) Uani 1 1 d . . .
C16 C 0.62270(12) 0.65054(10) 0.31771(17) 0.0516(4) Uani 1 1 d . . .
C11 C 0.98989(12) 0.55329(10) 0.26912(18) 0.0563(5) Uani 1 1 d . . .
H11 H 1.0426 0.5167 0.2951 0.068 Uiso 1 1 calc R . .
C17 C 0.57992(13) 0.60816(11) 0.20684(18) 0.0580(5) Uani 1 1 d . . .
H17 H 0.6134 0.5622 0.1810 0.070 Uiso 1 1 calc R . .
C15 C 0.92808(12) 0.65432(11) 0.11908(18) 0.0584(5) Uani 1 1 d . . .
H15 H 0.9379 0.6865 0.0422 0.070 Uiso 1 1 calc R . .
C6 C 1.30104(13) 0.59752(11) -0.3820(2) 0.0627(5) Uani 1 1 d . . .
H6 H 1.3583 0.5686 -0.3426 0.075 Uiso 1 1 calc R . .
C14 C 0.83520(12) 0.66305(10) 0.19918(18) 0.0595(5) Uani 1 1 d . . .
H14 H 0.7837 0.7009 0.1756 0.071 Uiso 1 1 calc R . .
C2 C 1.13260(13) 0.66396(11) -0.3614(2) 0.0699(6) Uani 1 1 d . . .
H2 H 1.0742 0.6811 -0.3079 0.084 Uiso 1 1 calc R . .
C5 C 1.30311(15) 0.61620(12) -0.5221(2) 0.0718(6) Uani 1 1 d . . .
H5 H 1.3616 0.5998 -0.5762 0.086 Uiso 1 1 calc R . .
C21 C 0.57187(13) 0.71806(11) 0.35632(19) 0.0625(5) Uani 1 1 d . . .
H21 H 0.6000 0.7465 0.4317 0.075 Uiso 1 1 calc R . .
C27 C 0.62166(14) 0.58216(11) 0.5963(2) 0.0669(5) Uani 1 1 d . . .
H27 H 0.5603 0.5710 0.5396 0.080 Uiso 1 1 calc R . .
C18 C 0.48738(14) 0.63404(13) 0.13431(18) 0.0680(5) Uani 1 1 d . . .
H18 H 0.4585 0.6056 0.0594 0.082 Uiso 1 1 calc R . .
C4 C 1.22007(15) 0.65851(12) -0.5822(2) 0.0711(6) Uani 1 1 d . . .
H4 H 1.2217 0.6712 -0.6769 0.085 Uiso 1 1 calc R . .
C20 C 0.47939(15) 0.74360(12) 0.2837(2) 0.0729(6) Uani 1 1 d . . .
H20 H 0.4452 0.7892 0.3102 0.087 Uiso 1 1 calc R . .
C23 C 0.80481(14) 0.62788(12) 0.62417(19) 0.0655(5) Uani 1 1 d . . .
H23 H 0.8688 0.6484 0.5871 0.079 Uiso 1 1 calc R . .
C26 C 0.61809(18) 0.56967(12) 0.7393(2) 0.0802(6) Uani 1 1 d . . .
H26 H 0.5540 0.5502 0.7779 0.096 Uiso 1 1 calc R . .
C24 C 0.79902(17) 0.61426(14) 0.7662(2) 0.0880(7) Uani 1 1 d . . .
H24 H 0.8600 0.6251 0.8237 0.106 Uiso 1 1 calc R . .
C19 C 0.43783(14) 0.70202(14) 0.1728(2) 0.0729(6) Uani 1 1 d . . .
H19 H 0.3759 0.7197 0.1233 0.088 Uiso 1 1 calc R . .
C25 C 0.70661(19) 0.58542(14) 0.8243(2) 0.0870(7) Uani 1 1 d . . .
H25 H 0.7038 0.5766 0.9204 0.104 Uiso 1 1 calc R . .
C3 C 1.13459(15) 0.68199(13) -0.5018(2) 0.0840(7) Uani 1 1 d . . .
H3 H 1.0772 0.7104 -0.5423 0.101 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
N1 C22 1.4117(19) . ?
N1 C13 1.4123(18) . ?
N1 C16 1.4318(19) . ?
C22 C27 1.382(2) . ?
C22 C23 1.375(2) . ?
O1 C7 1.2239(18) . ?
C13 C12 1.386(2) . ?
C13 C14 1.386(2) . ?
C1 C7 1.490(2) . ?
C1 C6 1.383(2) . ?
C1 C2 1.374(2) . ?
C10 C9 1.463(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.389(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.313(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.472(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(2) . ?
C16 C17 1.379(2) . ?
C16 C21 1.377(2) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.380(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.3815(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(2) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.374(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.362(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.358(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.355(3) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C3 H3 0.9300 . ?

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
C22 N1 C13 122.63(12) . . ?
C22 N1 C16 119.19(12) . . ?
C13 N1 C16 118.10(13) . . ?
C27 C22 N1 120.39(15) . . ?
C23 C22 N1 121.33(14) . . ?
C23 C22 C27 118.28(16) . . ?
C12 C13 N1 122.07(15) . . ?
C12 C13 C14 118.31(14) . . ?
C14 C13 N1 119.61(15) . . ?
C6 C1 C7 118.81(15) . . ?
C2 C1 C7 123.78(15) . . ?
C2 C1 C6 117.38(16) . . ?
C11 C10 C9 120.78(16) . . ?
C15 C10 C9 122.22(16) . . ?
C15 C10 C11 116.99(14) . . ?
C10 C9 H9 116.7 . . ?
C8 C9 C10 126.65(17) . . ?
C8 C9 H9 116.7 . . ?
C9 C8 H8 117.8 . . ?
C9 C8 C7 124.32(17) . . ?
C7 C8 H8 117.8 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.55(16) . . ?
C11 C12 H12 119.7 . . ?
O1 C7 C1 120.11(14) . . ?
O1 C7 C8 120.71(16) . . ?
C8 C7 C1 119.17(15) . . ?
C17 C16 N1 119.72(16) . . ?
C21 C16 N1 120.62(16) . . ?
C21 C16 C17 119.66(15) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.81(16) . . ?
C12 C11 H11 119.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.92(17) . . ?
C18 C17 H17 120.0 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.48(16) . . ?
C14 C15 H15 119.3 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.15(17) . . ?
C5 C6 H6 119.4 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.83(16) . . ?
C15 C14 H14 119.6 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.26(17) . . ?
C3 C2 H2 119.4 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.47(17) . . ?
C4 C5 H5 119.8 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.20(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.23(18) . . ?
C26 C27 H27 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.97(19) . . ?
C19 C18 H18 120.0 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.21(18) . . ?
C3 C4 H4 120.4 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.09(19) . . ?
C19 C20 H20 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.13(17) . . ?
C24 C23 H23 119.9 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.07(19) . . ?
C25 C26 H26 119.5 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.61(19) . . ?
C25 C24 H24 119.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.16(17) . . ?
C20 C19 H19 119.9 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.67(19) . . ?
C24 C25 H25 120.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.53(18) . . ?
C4 C3 H3 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C22 C27 C26 -179.82(17) . . . . ?
N1 C22 C23 C24 -179.71(18) . . . . ?
N1 C13 C12 C11 177.99(14) . . . . ?
N1 C13 C14 C15 -177.46(15) . . . . ?
N1 C16 C17 C18 -178.81(14) . . . . ?
N1 C16 C21 C20 178.90(15) . . . . ?
C22 N1 C13 C12 33.9(2) . . . . ?
C22 N1 C13 C14 -147.39(16) . . . . ?
C22 N1 C16 C17 -122.59(17) . . . . ?
C22 N1 C16 C21 57.8(2) . . . . ?
C22 C27 C26 C25 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C13 N1 C22 C27 -147.63(16) . . . . ?
C13 N1 C22 C23 33.4(2) . . . . ?
C13 N1 C16 C17 60.5(2) . . . . ?
C13 N1 C16 C21 -119.03(17) . . . . ?
C13 C12 C11 C10 -1.1(3) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C10 C9 C8 C7 -178.67(15) . . . . ?
C10 C15 C14 C13 -0.1(3) . . . . ?
C9 C10 C11 C12 -176.52(15) . . . . ?
C9 C10 C15 C14 177.08(15) . . . . ?
C9 C8 C7 O1 -7.0(3) . . . . ?
C9 C8 C7 C1 172.04(17) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C7 C1 C6 C5 177.82(16) . . . . ?
C7 C1 C2 C3 -177.19(18) . . . . ?
C16 N1 C22 C27 35.6(2) . . . . ?
C16 N1 C22 C23 -143.38(17) . . . . ?
C16 N1 C13 C12 -149.36(16) . . . . ?
C16 N1 C13 C14 29.4(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C11 C10 C9 C8 164.42(18) . . . . ?
C11 C10 C15 C14 -1.7(2) . . . . ?
C17 C16 C21 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C15 C10 C9 C8 -14.3(3) . . . . ?
C15 C10 C11 C12 2.2(2) . . . . ?
C6 C1 C7 O1 7.2(2) . . . . ?
C6 C1 C7 C8 -171.84(15) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C14 C13 C12 C11 -0.8(2) . . . . ?
C2 C1 C7 O1 -174.87(17) . . . . ?
C2 C1 C7 C8 6.1(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C21 C16 C17 C18 0.8(2) . . . . ?
C21 C20 C19 C18 0.8(3) . . . . ?
C27 C22 C23 C24 1.3(3) . . . . ?
C27 C26 C25 C24 0.4(3) . . . . ?
C23 C22 C27 C26 -0.8(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?

