# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

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

data_sba158
_database_code_depnum_ccdc_archive 'CCDC 1861937'
_audit_update_record             
;
2018-08-14 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 N2 O3'
_chemical_formula_weight         386.43

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.6212(12)
_cell_length_b                   6.9157(8)
_cell_length_c                   12.8041(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.534(3)
_cell_angle_gamma                90
_cell_volume                     969.82(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1105
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      24.27

_exptl_crystal_description       plank
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6224
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_full        25.086
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3417
_reflns_number_gt                2017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.982

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -2(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3417
_refine_ls_number_parameters     314
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4163(4) 0.5418(19) 0.2309(3) 0.0248(10) Uani 1 1 d . . . . .
O1 O 0.4950(2) 0.5451(14) 0.1879(2) 0.0346(9) Uani 1 1 d . . . . .
C2 C 0.2778(3) 0.5438(18) 0.1740(3) 0.0213(10) Uani 1 1 d . . . . .
H2 H 0.138(4) 0.570(14) 0.055(4) 0.045(17) Uiso 1 1 d . . . . .
N2 N 0.2193(3) 0.5508(16) 0.0658(3) 0.0258(10) Uani 1 1 d . . . . .
C3 C 0.2215(3) 0.5403(19) 0.2555(3) 0.0229(10) Uani 1 1 d . . . . .
C4 C 0.0892(4) 0.537(2) 0.2242(3) 0.0268(11) Uani 1 1 d . . . . .
O4 O 0.0259(3) 0.5562(14) 0.1248(2) 0.0361(11) Uani 1 1 d . . . . .
C5 C 0.2586(4) 0.5452(19) -0.0335(3) 0.0268(11) Uani 1 1 d . . . . .
C6 C 0.3276(9) 0.3636(13) -0.0375(7) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.336165 0.351110 -0.110790 0.050 Uiso 1 1 calc R U . . .
H6B H 0.283023 0.251785 -0.023587 0.050 Uiso 1 1 calc R U . . .
H6C H 0.408730 0.369428 0.019264 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3329(9) 0.7308(14) -0.0362(8) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.354559 0.731696 -0.103823 0.059 Uiso 1 1 calc R U . . .
H7B H 0.407463 0.732795 0.028738 0.059 Uiso 1 1 calc R U . . .
H7C H 0.283424 0.845125 -0.035047 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1388(4) 0.546(2) -0.1308(3) 0.0353(12) Uani 1 1 d . . . . .
H8A H 0.156142 0.535864 -0.200434 0.053 Uiso 1 1 calc R U . . .
H8B H 0.095027 0.667330 -0.130399 0.053 Uiso 1 1 calc R U . . .
H8C H 0.088352 0.436679 -0.124109 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4343(3) 0.5415(19) 0.3505(3) 0.0229(10) Uani 1 1 d . . . . .
C12 C 0.5388(4) 0.5408(16) 0.4385(3) 0.0233(10) Uani 1 1 d . . . . .
H12 H 0.616048 0.540632 0.428126 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5306(3) 0.5403(17) 0.5466(3) 0.0221(10) Uani 1 1 d . . . . .
C14 C 0.6343(4) 0.5425(18) 0.6439(3) 0.0250(10) Uani 1 1 d . . . . .
H14 H 0.714030 0.544251 0.638822 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6192(4) 0.542(2) 0.7454(3) 0.0264(10) Uani 1 1 d . . . . .
C16 C 0.5019(4) 0.5397(19) 0.7536(4) 0.0304(12) Uani 1 1 d . . . . .
H16 H 0.492644 0.538429 0.824539 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4005(4) 0.5391(18) 0.6601(3) 0.0282(12) Uani 1 1 d . . . . .
H17 H 0.321618 0.538843 0.666951 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4118(3) 0.5390(17) 0.5539(3) 0.0236(10) Uani 1 1 d . . . . .
N19 N 0.3045(3) 0.5442(15) 0.4629(3) 0.0258(9) Uani 1 1 d . . . . .
C20 C 0.3186(3) 0.5405(17) 0.3653(3) 0.0220(10) Uani 1 1 d . . . . .
C21 C 0.0180(9) 0.4688(14) 0.2975(9) 0.022(2) Uani 0.737(8) 1 d D U P A 1
C22 C -0.1013(10) 0.544(3) 0.2686(10) 0.029(3) Uani 0.737(8) 1 d D U P A 1
H22 H -0.129628 0.638024 0.211881 0.034 Uiso 0.737(8) 1 calc R U P A 1
C23 C -0.1773(8) 0.4754(17) 0.3257(9) 0.038(3) Uani 0.737(8) 1 d D U P A 1
H23 H -0.259724 0.517936 0.303637 0.046 Uiso 0.737(8) 1 calc R U P A 1
C24 C -0.1351(8) 0.3472(15) 0.4137(8) 0.031(3) Uani 0.737(8) 1 d D U P A 1
H24 H -0.186218 0.307085 0.454002 0.037 Uiso 0.737(8) 1 calc R U P A 1
C25 C -0.0173(9) 0.2797(14) 0.4411(9) 0.030(3) Uani 0.737(8) 1 d D U P A 1
H25 H 0.011978 0.189868 0.500278 0.036 Uiso 0.737(8) 1 calc R U P A 1
C26 C 0.0599(8) 0.3390(13) 0.3849(8) 0.025(3) Uani 0.737(8) 1 d D U P A 1
H26 H 0.141060 0.291092 0.405955 0.030 Uiso 0.737(8) 1 calc R U P A 1
C21B C 0.022(2) 0.611(4) 0.302(2) 0.022(6) Uani 0.263(8) 1 d DG U P A 2
C22B C -0.096(3) 0.540(3) 0.273(2) 0.027(9) Uani 0.263(8) 1 d DG U P A 2
H22B H -0.123830 0.444353 0.216887 0.033 Uiso 0.263(8) 1 calc R U P A 2
C23B C -0.1750(19) 0.609(4) 0.326(2) 0.037(7) Uani 0.263(8) 1 d DG U P A 2
H23B H -0.256032 0.560945 0.305784 0.045 Uiso 0.263(8) 1 calc R U P A 2
C24B C -0.1350(19) 0.749(4) 0.408(2) 0.044(9) Uani 0.263(8) 1 d DG U P A 2
H24B H -0.188700 0.796694 0.443983 0.052 Uiso 0.263(8) 1 calc R U P A 2
C25B C -0.017(2) 0.820(3) 0.4372(19) 0.039(9) Uani 0.263(8) 1 d DG U P A 2
H25B H 0.010833 0.915851 0.493285 0.046 Uiso 0.263(8) 1 calc R U P A 2
C26B C 0.0620(17) 0.751(3) 0.384(2) 0.028(8) Uani 0.263(8) 1 d DG U P A 2
H26B H 0.143036 0.799261 0.404389 0.033 Uiso 0.263(8) 1 calc R U P A 2
O30 O 0.7111(2) 0.5412(14) 0.8457(2) 0.0366(9) Uani 1 1 d . . . . .
C30 C 0.8349(4) 0.538(2) 0.8465(4) 0.0345(12) Uani 1 1 d . . . . .
H30A H 0.890667 0.550798 0.922912 0.052 Uiso 1 1 calc R U . . .
H30B H 0.847886 0.645460 0.801909 0.052 Uiso 1 1 calc R U . . .
H30C H 0.850619 0.415288 0.815411 0.052 Uiso 1 1 calc R U . . .


_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 O1 1.216(4) . ?
C1 C11 1.475(5) . ?
C1 C2 1.529(6) . ?
C2 N2 1.324(5) . ?
C2 C3 1.406(5) . ?
N2 C5 1.489(5) . ?
N2 H2 0.92(5) . ?
C3 C4 1.454(5) . ?
C3 C20 1.479(5) . ?
C4 O4 1.246(5) . ?
C4 C21 1.519(10) . ?
C4 C21B 1.55(2) . ?
C5 C6 1.500(14) . ?
C5 C8 1.527(5) . ?
C5 C7 1.554(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.353(5) . ?
C11 C20 1.418(5) . ?
C12 C13 1.420(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.414(5) . ?
C13 C14 1.415(5) . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 O30 1.368(5) . ?
C15 C16 1.401(6) . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(5) . ?
C17 H17 0.9500 . ?
C18 N19 1.394(5) . ?
N19 C20 1.315(5) . ?
C21 C26 1.389(9) . ?
C21 C22 1.408(10) . ?
C22 C23 1.404(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
O30 C30 1.435(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O1 C1 C11 127.1(4) . . ?
O1 C1 C2 128.0(4) . . ?
C11 C1 C2 104.8(3) . . ?
N2 C2 C3 125.1(3) . . ?
N2 C2 C1 126.1(4) . . ?
C3 C2 C1 108.8(3) . . ?
C2 N2 C5 134.1(4) . . ?
C2 N2 H2 108(3) . . ?
C5 N2 H2 118(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 C20 108.0(3) . . ?
C4 C3 C20 131.5(3) . . ?
O4 C4 C3 119.3(4) . . ?
O4 C4 C21 114.0(6) . . ?
C3 C4 C21 125.4(6) . . ?
O4 C4 C21B 111.7(12) . . ?
C3 C4 C21B 122.1(11) . . ?
N2 C5 C6 111.8(8) . . ?
N2 C5 C8 103.9(3) . . ?
C6 C5 C8 109.2(9) . . ?
N2 C5 C7 109.2(8) . . ?
C6 C5 C7 112.6(3) . . ?
C8 C5 C7 109.8(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C20 121.1(4) . . ?
C12 C11 C1 129.8(4) . . ?
C20 C11 C1 109.1(3) . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C18 C13 C14 120.4(4) . . ?
C18 C13 C12 116.7(4) . . ?
C14 C13 C12 122.9(4) . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O30 C15 C14 125.7(4) . . ?
O30 C15 C16 113.8(4) . . ?
C14 C15 C16 120.5(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N19 C18 C17 117.4(4) . . ?
N19 C18 C13 124.4(4) . . ?
C17 C18 C13 118.1(4) . . ?
C20 N19 C18 115.7(3) . . ?
N19 C20 C11 123.5(4) . . ?
N19 C20 C3 127.3(3) . . ?
C11 C20 C3 109.2(3) . . ?
C26 C21 C22 119.9(8) . . ?
C26 C21 C4 125.4(8) . . ?
C22 C21 C4 114.6(9) . . ?
C23 C22 C21 118.4(12) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 118.4(7) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C4 112.2(16) . . ?
C26B C21B C4 127.3(17) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C15 O30 C30 118.3(3) . . ?
O30 C30 H30A 109.5 . . ?
O30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O30 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
O1 C1 C2 N2 0(2) . . . . ?
C11 C1 C2 N2 177.7(12) . . . . ?
O1 C1 C2 C3 -179.5(15) . . . . ?
C11 C1 C2 C3 -1.3(13) . . . . ?
C3 C2 N2 C5 -176.1(12) . . . . ?
C1 C2 N2 C5 5(2) . . . . ?
N2 C2 C3 C4 2.4(19) . . . . ?
C1 C2 C3 C4 -178.5(13) . . . . ?
N2 C2 C3 C20 -177.7(11) . . . . ?
C1 C2 C3 C20 1.3(13) . . . . ?
C2 C3 C4 O4 -7.2(19) . . . . ?
C20 C3 C4 O4 173.1(12) . . . . ?
C2 C3 C4 C21 159.1(12) . . . . ?
C20 C3 C4 C21 -21(2) . . . . ?
C2 C3 C4 C21B -155.7(17) . . . . ?
C20 C3 C4 C21B 25(2) . . . . ?
C2 N2 C5 C6 58.7(16) . . . . ?
C2 N2 C5 C8 176.3(13) . . . . ?
C2 N2 C5 C7 -66.5(16) . . . . ?
O1 C1 C11 C12 -1(2) . . . . ?
C2 C1 C11 C12 -179.7(13) . . . . ?
O1 C1 C11 C20 179.0(14) . . . . ?
C2 C1 C11 C20 0.8(14) . . . . ?
C20 C11 C12 C13 -0.4(18) . . . . ?
C1 C11 C12 C13 -179.9(12) . . . . ?
C11 C12 C13 C18 0.5(16) . . . . ?
C11 C12 C13 C14 -179.0(12) . . . . ?
C18 C13 C14 C15 0.4(18) . . . . ?
C12 C13 C14 C15 179.9(10) . . . . ?
C13 C14 C15 O30 179.0(12) . . . . ?
C13 C14 C15 C16 -0.1(19) . . . . ?
O30 C15 C16 C17 -179.6(10) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0.6(19) . . . . ?
C16 C17 C18 N19 -178.2(12) . . . . ?
C16 C17 C18 C13 -0.3(17) . . . . ?
C14 C13 C18 N19 177.5(11) . . . . ?
C12 C13 C18 N19 -2.0(18) . . . . ?
C14 C13 C18 C17 -0.3(17) . . . . ?
C12 C13 C18 C17 -179.8(10) . . . . ?
C17 C18 N19 C20 -178.9(10) . . . . ?
C13 C18 N19 C20 3.4(17) . . . . ?
C18 N19 C20 C11 -3.2(17) . . . . ?
C18 N19 C20 C3 178.6(11) . . . . ?
C12 C11 C20 N19 2(2) . . . . ?
C1 C11 C20 N19 -178.5(11) . . . . ?
C12 C11 C20 C3 -179.6(11) . . . . ?
C1 C11 C20 C3 0.0(15) . . . . ?
C2 C3 C20 N19 177.6(12) . . . . ?
C4 C3 C20 N19 -3(2) . . . . ?
C2 C3 C20 C11 -0.8(14) . . . . ?
C4 C3 C20 C11 179.0(14) . . . . ?
O4 C4 C21 C26 141.8(10) . . . . ?
C3 C4 C21 C26 -25.1(19) . . . . ?
O4 C4 C21 C22 -36.1(17) . . . . ?
C3 C4 C21 C22 157.0(13) . . . . ?
C26 C21 C22 C23 -3.6(17) . . . . ?
C4 C21 C22 C23 174.4(11) . . . . ?
C21 C22 C23 C24 4.3(18) . . . . ?
C22 C23 C24 C25 -3.1(15) . . . . ?
C23 C24 C25 C26 1.2(13) . . . . ?
C24 C25 C26 C21 -0.6(12) . . . . ?
C22 C21 C26 C25 1.8(13) . . . . ?
C4 C21 C26 C25 -176.0(11) . . . . ?
O4 C4 C21B C22B 48.5(18) . . . . ?
C3 C4 C21B C22B -160.9(13) . . . . ?
O4 C4 C21B C26B -123.3(16) . . . . ?
C3 C4 C21B C26B 27(3) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C4 C21B C22B C23B -172(2) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C4 C21B C26B C25B 171(2) . . . . ?
C14 C15 O30 C30 -0.8(18) . . . . ?
C16 C15 O30 C30 178.3(12) . . . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.047


# start Validation Reply Form
_vrf_PLAT111_sba158              
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
RESPONSE: The additional symmetry results from the disorder of a phenyl 
ring with occupations 75:25. As the description in P2(1)/m would force
a 1:1 distribution we decided to describe the structure in the more 
appropriate space group P2(1).
;
_vrf_PLAT112_sba158              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem m 100 %Fit
RESPONSE: The additional symmetry results from the disorder of a phenyl 
ring with occupations 75:25. As the description in P2(1)/m would force
a 1:1 distribution we decided to describe the structure in the more 
appropriate space group P2(1).
;
_vrf_PLAT113_sba158              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group P21/m Check
RESPONSE: The additional symmetry results from the disorder of a phenyl 
ring with occupations 75:25. As the description in P2(1)/m would force
a 1:1 distribution we decided to describe the structure in the more 
appropriate space group P2(1).
;
# end Validation Reply Form

