# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_safinddds583_150k
_database_code_depnum_ccdc_archive 'CCDC 959008'
_audit_update_record             
;
2013-09-03 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N2 O4'
_chemical_formula_sum            'C22 H18 N2 O4'
_chemical_formula_weight         374.38

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           orthorhomic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   14.6159(5)
_cell_length_b                   9.9444(3)
_cell_length_c                   28.7738(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4182.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5387
_cell_measurement_theta_min      2.8259
_cell_measurement_theta_max      25.5643

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_min  0.85583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

# start Validation Reply Form
_vrf_PLAT601_safinddds583_150k   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        387 Ang3 
RESPONSE: 
Platon (squeeze) detects two cavities with following characteristics:
               coordinates        -volume    -located electrons
1        -0.015 -0.012  0.000       381        13 ' '
2         0.184  0.186  0.500       381        13 ' '

Refinement of the model against the data corrected by squeeze gave 
following statistics (wght was adjusted):

 GooF = S =     1.056;     Restrained GooF =      1.056  for      0 restraints

 Weight = 1 / [ sigma^2(Fo^2) + ( 0.0524 * P )^2 +   0.60 * P ]   

 R1 =  0.0474 for   2669 Fo > 4sig(Fo)  and  0.0778 for all   3809 data
 wR2 =  0.1238,  GooF = S =   1.056,  Restrained GooF =    1.056  for all data

Giving the small influence on the final statistics the authors decided not
to apply the diffuse solvent correction.
;
# end Validation Reply Form

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '130 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28115
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3809
_reflns_number_gt                2684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0490P)²+2.2425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3809
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.97222(14) 0.6621(2) 0.63410(7) 0.0256(5) Uani 1 1 d . . .
C2 C 0.92577(15) 0.6402(2) 0.58758(8) 0.0276(5) Uani 1 1 d . . .
C3 C 0.89179(18) 0.7487(2) 0.56243(8) 0.0416(6) Uani 1 1 d . . .
H3 H 0.8956 0.8363 0.5755 0.050 Uiso 1 1 calc R . .
C4 C 0.85284(19) 0.7333(3) 0.51926(9) 0.0463(7) Uani 1 1 d . . .
H4 H 0.8299 0.8094 0.5030 0.056 Uiso 1 1 calc R . .
C5 C 0.84709(17) 0.6060(2) 0.49941(9) 0.0382(6) Uani 1 1 d . . .
C6 C 0.87895(17) 0.4965(2) 0.52407(8) 0.0373(6) Uani 1 1 d . . .
H6 H 0.8739 0.4088 0.5113 0.045 Uiso 1 1 calc R . .
C7 C 0.91828(15) 0.5145(2) 0.56743(8) 0.0298(5) Uani 1 1 d . . .
O8 O 0.94831(12) 0.39864(14) 0.58900(6) 0.0383(4) Uani 1 1 d . . .
C9 C 0.99346(15) 0.4103(2) 0.63086(8) 0.0271(5) Uani 1 1 d . . .
C10 C 1.02376(15) 0.2890(2) 0.64935(8) 0.0295(5) Uani 1 1 d . . .
H10 H 1.0117 0.2068 0.6337 0.035 Uiso 1 1 calc R . .
C11 C 1.07172(14) 0.2894(2) 0.69087(8) 0.0266(5) Uani 1 1 d . . .
C12 C 1.08699(15) 0.4103(2) 0.71417(8) 0.0279(5) Uani 1 1 d . . .
H12 H 1.1193 0.4111 0.7428 0.034 Uiso 1 1 calc R . .
C13 C 1.05506(14) 0.5277(2) 0.69538(7) 0.0267(5) Uani 1 1 d . . .
H13 H 1.0654 0.6097 0.7115 0.032 Uiso 1 1 calc R . .
C14 C 1.00777(14) 0.5306(2) 0.65330(7) 0.0236(5) Uani 1 1 d . . .
O15 O 0.81060(14) 0.58594(17) 0.45649(6) 0.0501(5) Uani 1 1 d . . .
H15 H 0.8035 0.6604 0.4432 0.075 Uiso 1 1 calc R . .
O16 O 1.10389(11) 0.17527(15) 0.71093(5) 0.0351(4) Uani 1 1 d . . .
H16 H 1.0901 0.1088 0.6943 0.053 Uiso 1 1 calc R . .
C17 C 0.91163(14) 0.7348(2) 0.66898(7) 0.0257(5) Uani 1 1 d . . .
C18 C 0.83199(15) 0.6901(2) 0.68985(8) 0.0333(5) Uani 1 1 d . . .
H18 H 0.8067 0.6049 0.6823 0.040 Uiso 1 1 calc R . .
C19 C 0.79026(16) 0.7731(2) 0.72209(9) 0.0381(6) Uani 1 1 d . . .
H19 H 0.7362 0.7439 0.7374 0.046 Uiso 1 1 calc R . .
C20 C 0.82665(16) 0.8993(2) 0.73241(9) 0.0378(6) Uani 1 1 d . . .
H20 H 0.7966 0.9551 0.7545 0.045 Uiso 1 1 calc R . .
C21 C 0.90549(16) 0.9448(2) 0.71119(8) 0.0332(5) Uani 1 1 d . . .
H21 H 0.9298 1.0312 0.7179 0.040 Uiso 1 1 calc R . .
C22 C 0.94803(15) 0.8594(2) 0.67960(8) 0.0275(5) Uani 1 1 d . . .
C23 C 1.03402(15) 0.8758(2) 0.65331(8) 0.0273(5) Uani 1 1 d . . .
O24 O 1.08685(11) 0.97405(14) 0.65223(6) 0.0341(4) Uani 1 1 d . . .
N25 N 1.04710(12) 0.76220(17) 0.62901(6) 0.0256(4) Uani 1 1 d . . .
C26 C 1.12430(15) 0.7405(2) 0.59802(7) 0.0286(5) Uani 1 1 d . . .
H26A H 1.1358 0.8239 0.5801 0.034 Uiso 1 1 calc R . .
H26B H 1.1085 0.6686 0.5756 0.034 Uiso 1 1 calc R . .
C27 C 1.21087(16) 0.7015(3) 0.62360(8) 0.0356(6) Uani 1 1 d . . .
H27A H 1.2297 0.7747 0.6449 0.043 Uiso 1 1 calc R . .
H27B H 1.2003 0.6192 0.6422 0.043 Uiso 1 1 calc R . .
N28 N 1.28261(14) 0.6773(2) 0.58875(7) 0.0375(5) Uani 1 1 d . . .
H28A H 1.2687(17) 0.599(3) 0.5693(9) 0.045 Uiso 1 1 d . . .
H28B H 1.3353(18) 0.646(3) 0.6028(9) 0.045 Uiso 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 N25 1.487(3) . ?
C1 C14 1.511(3) . ?
C1 C2 1.517(3) . ?
C1 C17 1.522(3) . ?
C2 C7 1.383(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 O15 1.360(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 O8 1.380(3) . ?
O8 C9 1.378(3) . ?
C9 C14 1.376(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 O16 1.357(2) . ?
C11 C12 1.394(3) . ?
C12 C13 1.369(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
O15 H15 0.8400 . ?
O16 H16 0.8400 . ?
C17 C22 1.383(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.476(3) . ?
C23 O24 1.246(3) . ?
C23 N25 1.342(3) . ?
N25 C26 1.454(3) . ?
C26 C27 1.514(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N28 1.471(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N28 H28A 0.98(3) . ?
N28 H28B 0.92(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N25 C1 C14 111.23(17) . . ?
N25 C1 C2 109.79(17) . . ?
C14 C1 C2 110.65(17) . . ?
N25 C1 C17 100.07(16) . . ?
C14 C1 C17 111.74(18) . . ?
C2 C1 C17 112.94(17) . . ?
C7 C2 C3 117.1(2) . . ?
C7 C2 C1 122.35(19) . . ?
C3 C2 C1 120.52(19) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O15 C5 C6 118.9(2) . . ?
O15 C5 C4 122.0(2) . . ?
C6 C5 C4 119.1(2) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O8 C7 C2 122.76(19) . . ?
O8 C7 C6 115.45(19) . . ?
C2 C7 C6 121.8(2) . . ?
C9 O8 C7 118.38(16) . . ?
C14 C9 O8 123.78(19) . . ?
C14 C9 C10 121.8(2) . . ?
O8 C9 C10 114.46(18) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
O16 C11 C10 122.67(19) . . ?
O16 C11 C12 117.44(19) . . ?
C10 C11 C12 119.88(19) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.95(19) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 117.72(19) . . ?
C9 C14 C1 121.90(19) . . ?
C13 C14 C1 120.36(18) . . ?
C5 O15 H15 109.5 . . ?
C11 O16 H16 109.5 . . ?
C22 C17 C18 121.1(2) . . ?
C22 C17 C1 110.37(19) . . ?
C18 C17 C1 128.55(19) . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 117.6(2) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
C17 C22 C21 121.3(2) . . ?
C17 C22 C23 108.24(19) . . ?
C21 C22 C23 130.5(2) . . ?
O24 C23 N25 124.0(2) . . ?
O24 C23 C22 128.80(19) . . ?
N25 C23 C22 107.21(18) . . ?
C23 N25 C26 123.69(18) . . ?
C23 N25 C1 114.04(17) . . ?
C26 N25 C1 122.16(16) . . ?
N25 C26 C27 112.84(18) . . ?
N25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N28 C27 C26 107.83(18) . . ?
N28 C27 H27A 110.1 . . ?
C26 C27 H27A 110.1 . . ?
N28 C27 H27B 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.5 . . ?
C27 N28 H28A 111.8(15) . . ?
C27 N28 H28B 110.5(16) . . ?
H28A N28 H28B 99(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
N25 C1 C2 C7 123.7(2) . . . . ?
C14 C1 C2 C7 0.6(3) . . . . ?
C17 C1 C2 C7 -125.5(2) . . . . ?
N25 C1 C2 C3 -53.7(3) . . . . ?
C14 C1 C2 C3 -176.9(2) . . . . ?
C17 C1 C2 C3 57.0(3) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 177.1(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 O15 -178.9(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
O15 C5 C6 C7 178.6(2) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
C3 C2 C7 O8 -179.2(2) . . . . ?
C1 C2 C7 O8 3.3(3) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 -177.4(2) . . . . ?
C5 C6 C7 O8 -179.7(2) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C2 C7 O8 C9 -4.8(3) . . . . ?
C6 C7 O8 C9 175.8(2) . . . . ?
C7 O8 C9 C14 2.3(3) . . . . ?
C7 O8 C9 C10 -178.1(2) . . . . ?
C14 C9 C10 C11 -1.7(3) . . . . ?
O8 C9 C10 C11 178.64(19) . . . . ?
C9 C10 C11 O16 -179.6(2) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
O16 C11 C12 C13 -179.5(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
O8 C9 C14 C13 -179.6(2) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
O8 C9 C14 C1 1.7(3) . . . . ?
C10 C9 C14 C1 -177.9(2) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C12 C13 C14 C1 179.0(2) . . . . ?
N25 C1 C14 C9 -125.3(2) . . . . ?
C2 C1 C14 C9 -2.9(3) . . . . ?
C17 C1 C14 C9 123.8(2) . . . . ?
N25 C1 C14 C13 56.1(3) . . . . ?
C2 C1 C14 C13 178.40(18) . . . . ?
C17 C1 C14 C13 -54.8(3) . . . . ?
N25 C1 C17 C22 2.0(2) . . . . ?
C14 C1 C17 C22 119.8(2) . . . . ?
C2 C1 C17 C22 -114.6(2) . . . . ?
N25 C1 C17 C18 -176.5(2) . . . . ?
C14 C1 C17 C18 -58.6(3) . . . . ?
C2 C1 C17 C18 66.9(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C1 C17 C18 C19 177.6(2) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C18 C17 C22 C21 -0.7(3) . . . . ?
C1 C17 C22 C21 -179.3(2) . . . . ?
C18 C17 C22 C23 177.9(2) . . . . ?
C1 C17 C22 C23 -0.7(2) . . . . ?
C20 C21 C22 C17 1.5(3) . . . . ?
C20 C21 C22 C23 -176.8(2) . . . . ?
C17 C22 C23 O24 178.4(2) . . . . ?
C21 C22 C23 O24 -3.2(4) . . . . ?
C17 C22 C23 N25 -1.1(2) . . . . ?
C21 C22 C23 N25 177.3(2) . . . . ?
O24 C23 N25 C26 -0.6(3) . . . . ?
C22 C23 N25 C26 178.91(18) . . . . ?
O24 C23 N25 C1 -177.0(2) . . . . ?
C22 C23 N25 C1 2.6(2) . . . . ?
C14 C1 N25 C23 -121.0(2) . . . . ?
C2 C1 N25 C23 116.2(2) . . . . ?
C17 C1 N25 C23 -2.8(2) . . . . ?
C14 C1 N25 C26 62.6(2) . . . . ?
C2 C1 N25 C26 -60.2(2) . . . . ?
C17 C1 N25 C26 -179.23(18) . . . . ?
C23 N25 C26 C27 79.9(3) . . . . ?
C1 N25 C26 C27 -104.0(2) . . . . ?
N25 C26 C27 N28 177.83(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.046
