# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1034676'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-04-27 downloaded from the CCDC.
;
_audit_creation_date             2014-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H23 N3 O4'
_chemical_formula_sum            'C26 H22 N3 O4'
_chemical_formula_weight         440.47
_chemical_absolute_configuration rmad
_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 0.0181 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   6.97760(10)
_cell_length_b                   12.83530(10)
_cell_length_c                   25.7684(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2307.81(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6556
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1970
_cell_measurement_theta_min      4.8630
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12044
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.86
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   75.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   28.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421   92.0000  168.9230 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00  104.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   90.00  175.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00  116.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   20.00  104.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00  104.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00  104.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 15 omega  -33.00   55.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega    1.00   75.00   1.0000    5.2050
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  164.00   1.0000   20.8150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0650489000
_diffrn_orient_matrix_UB_12      0.0984666000
_diffrn_orient_matrix_UB_13      0.0292841000
_diffrn_orient_matrix_UB_21      0.0049402000
_diffrn_orient_matrix_UB_22      -0.0608111000
_diffrn_orient_matrix_UB_23      0.0515257000
_diffrn_orient_matrix_UB_31      0.2109649000
_diffrn_orient_matrix_UB_32      0.0317813000
_diffrn_orient_matrix_UB_33      0.0078225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3710
_reflns_number_total             4004
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.026
_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)+(0.0911P)²+0.1214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1288
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.5422(2) 0.57740(13) 0.49973(7) 0.0725(4) Uani 1 d . . .
O2 O 0.7815(2) 0.75498(11) 0.49283(5) 0.0624(4) Uani 1 d . . .
H2 H 0.8653 0.7991 0.4967 0.094 Uiso 1 calc . . GR
O3 O 0.4449(3) 0.44601(18) 0.72784(9) 0.1015(7) Uani 1 d . . .
O4 O 0.6918(3) 0.34795(16) 0.72711(9) 0.1080(7) Uani 1 d . . .
N1 N 0.7321(2) 0.60265(12) 0.61329(6) 0.0531(4) Uani 1 d . . .
N2 N 0.8946(2) 0.54295(14) 0.61259(7) 0.0627(4) Uani 1 d . . .
N3 N 0.5995(3) 0.42144(16) 0.71066(8) 0.0756(5) Uani 1 d . . .
C1 C 0.7333(5) 0.4046(2) 0.46147(15) 0.1048(10) Uani 1 d . . .
H1 H 0.6007 0.4075 0.4581 0.126 Uiso 1 calc . . R
C2 C 0.8303(9) 0.3177(3) 0.44376(17) 0.1282(14) Uani 1 d . . .
H2A H 0.7623 0.2619 0.4299 0.154 Uiso 1 calc . . R
C3 C 1.0215(7) 0.3137(3) 0.44646(16) 0.1199(13) Uani 1 d . . .
H3 H 1.0868 0.2554 0.4344 0.144 Uiso 1 calc . . R
C4 C 1.1189(6) 0.3942(3) 0.4668(2) 0.1407(17) Uani 1 d . . .
H4 H 1.2520 0.3919 0.4678 0.169 Uiso 1 calc . . R
C5 C 1.0235(4) 0.4811(2) 0.48621(16) 0.1042(10) Uani 1 d . . .
H5 H 1.0924 0.5357 0.5009 0.125 Uiso 1 calc . . R
C6 C 0.8272(4) 0.48582(16) 0.48364(8) 0.0640(5) Uani 1 d . . .
C7 C 0.7167(3) 0.57663(16) 0.50305(7) 0.0569(4) Uani 1 d . . .
C8 C 0.8155(3) 0.67079(15) 0.52715(7) 0.0532(4) Uani 1 d . . .
H8 H 0.9533 0.6581 0.5308 0.064 Uiso 1 calc . . R
C9 C 0.7258(3) 0.69617(15) 0.58014(7) 0.0520(4) Uani 1 d . . .
H9 H 0.5906 0.7131 0.5742 0.062 Uiso 1 calc . . R
C10 C 0.8159(3) 0.78828(14) 0.60635(6) 0.0495(4) Uani 1 d . . .
C11 C 1.0106(3) 0.79075(16) 0.61701(8) 0.0557(4) Uani 1 d . . .
H11 H 1.0881 0.7360 0.6062 0.067 Uiso 1 calc . . R
C12 C 1.0906(3) 0.87301(15) 0.64338(8) 0.0563(4) Uani 1 d . . .
H12 H 1.2214 0.8724 0.6503 0.068 Uiso 1 calc . . R
C13 C 0.9813(3) 0.95697(15) 0.66002(7) 0.0534(4) Uani 1 d . . .
C14 C 0.7870(3) 0.95541(17) 0.64787(9) 0.0680(5) Uani 1 d . . .
H14 H 0.7098 1.0111 0.6577 0.082 Uiso 1 calc . . R
C15 C 0.7069(3) 0.87269(17) 0.62150(9) 0.0649(5) Uani 1 d . . .
H15 H 0.5768 0.8738 0.6138 0.078 Uiso 1 calc . . R
C16 C 1.0670(3) 1.04387(15) 0.68962(7) 0.0579(5) Uani 1 d . . .
C17 C 1.2535(4) 1.07625(19) 0.68129(10) 0.0737(6) Uani 1 d . . .
H17 H 1.3276 1.0428 0.6563 0.088 Uiso 1 calc . . R
C18 C 1.3319(5) 1.1578(2) 0.70947(12) 0.0876(8) Uani 1 d . . .
H18 H 1.4574 1.1787 0.7032 0.105 Uiso 1 calc . . R
C19 C 1.2252(5) 1.20728(19) 0.74634(11) 0.0880(8) Uani 1 d . . .
H19 H 1.2778 1.2619 0.7653 0.106 Uiso 1 calc . . R
C20 C 1.0412(5) 1.1763(2) 0.75527(10) 0.0836(8) Uani 1 d . . .
H20 H 0.9685 1.2101 0.7804 0.100 Uiso 1 calc . . R
C21 C 0.9623(4) 1.09594(18) 0.72766(8) 0.0727(6) Uani 1 d . . .
H21 H 0.8367 1.0758 0.7344 0.087 Uiso 1 calc . . R
C22 C 0.4153(3) 0.6233(2) 0.65632(12) 0.0844(8) Uani 1 d . . .
H22A H 0.4378 0.6954 0.6640 0.127 Uiso 1 calc . . GR
H22B H 0.3499 0.5912 0.6849 0.127 Uiso 1 calc . . GR
H22C H 0.3381 0.6176 0.6256 0.127 Uiso 1 calc . . GR
C23 C 0.6015(3) 0.56989(16) 0.64770(8) 0.0567(4) Uani 1 d . . .
C24 C 0.6836(3) 0.48256(15) 0.67016(8) 0.0582(5) Uani 1 d . . .
C25 C 0.8643(3) 0.46844(16) 0.64685(8) 0.0621(5) Uani 1 d . . .
C26 C 1.0143(4) 0.3882(2) 0.65690(14) 0.0945(9) Uani 1 d . . .
H26A H 1.1201 0.3988 0.6337 0.142 Uiso 1 calc . . GR
H26B H 0.9613 0.3200 0.6514 0.142 Uiso 1 calc . . GR
H26C H 1.0580 0.3940 0.6921 0.142 Uiso 1 calc . . GR


_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 C7 1.221(2) . ?
O2 H2 0.8200 . ?
O2 C8 1.416(2) . ?
O3 N3 1.208(3) . ?
O4 N3 1.218(3) . ?
N1 N2 1.369(2) . ?
N1 C9 1.474(2) . ?
N1 C23 1.339(2) . ?
N2 C25 1.319(3) . ?
N3 C24 1.431(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C1 C6 1.357(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.337(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.343(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.484(3) . ?
C7 C8 1.524(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.537(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.500(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 C14 1.392(3) . ?
C13 C16 1.478(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 C21 1.393(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.485(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.408(3) . ?
C25 C26 1.491(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C8 O2 H2 109.5 . . ?
N2 N1 C9 118.24(14) . . ?
C23 N1 N2 113.38(15) . . ?
C23 N1 C9 128.24(16) . . ?
C25 N2 N1 105.31(16) . . ?
O3 N3 O4 123.1(2) . . ?
O3 N3 C24 119.4(2) . . ?
O4 N3 C24 117.5(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.5(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 117.9(3) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C7 122.5(2) . . ?
O1 C7 C6 120.1(2) . . ?
O1 C7 C8 118.25(19) . . ?
C6 C7 C8 121.67(18) . . ?
O2 C8 C7 105.96(14) . . ?
O2 C8 H8 110.5 . . ?
O2 C8 C9 108.96(15) . . ?
C7 C8 H8 110.5 . . ?
C7 C8 C9 110.24(16) . . ?
C9 C8 H8 110.5 . . ?
N1 C9 C8 109.27(15) . . ?
N1 C9 H9 107.5 . . ?
N1 C9 C10 111.61(14) . . ?
C8 C9 H9 107.5 . . ?
C10 C9 C8 113.34(15) . . ?
C10 C9 H9 107.5 . . ?
C11 C10 C9 121.22(17) . . ?
C15 C10 C9 121.01(17) . . ?
C15 C10 C11 117.77(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.92(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.74(18) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 117.03(19) . . ?
C12 C13 C16 121.56(18) . . ?
C14 C13 C16 121.41(18) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.11(18) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.39(18) . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C13 121.83(19) . . ?
C17 C16 C21 117.3(2) . . ?
C21 C16 C13 120.9(2) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N1 C23 C22 123.32(18) . . ?
N1 C23 C24 104.42(17) . . ?
C24 C23 C22 132.26(19) . . ?
C23 C24 N3 125.3(2) . . ?
C23 C24 C25 107.24(18) . . ?
C25 C24 N3 127.40(19) . . ?
N2 C25 C24 109.63(18) . . ?
N2 C25 C26 120.3(2) . . ?
C24 C25 C26 130.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 C7 C8 O2 -65.8(2) . . . . ?
O1 C7 C8 C9 51.9(2) . . . . ?
O2 C8 C9 N1 170.71(14) . . . . ?
O2 C8 C9 C10 -64.14(19) . . . . ?
O3 N3 C24 C23 -0.5(3) . . . . ?
O3 N3 C24 C25 177.4(2) . . . . ?
O4 N3 C24 C23 -178.5(2) . . . . ?
O4 N3 C24 C25 -0.6(3) . . . . ?
N1 N2 C25 C24 -1.4(2) . . . . ?
N1 N2 C25 C26 -179.5(2) . . . . ?
N1 C9 C10 C11 66.5(2) . . . . ?
N1 C9 C10 C15 -112.28(19) . . . . ?
N1 C23 C24 N3 178.23(19) . . . . ?
N1 C23 C24 C25 0.0(2) . . . . ?
N2 N1 C9 C8 41.4(2) . . . . ?
N2 N1 C9 C10 -84.8(2) . . . . ?
N2 N1 C23 C22 178.7(2) . . . . ?
N2 N1 C23 C24 -0.9(2) . . . . ?
N3 C24 C25 N2 -177.3(2) . . . . ?
N3 C24 C25 C26 0.6(4) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C1 C6 C7 O1 1.1(3) . . . . ?
C1 C6 C7 C8 -178.6(2) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
C2 C1 C6 C7 -178.8(3) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
C4 C5 C6 C7 -179.2(3) . . . . ?
C5 C6 C7 O1 179.7(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
C6 C7 C8 O2 113.89(19) . . . . ?
C6 C7 C8 C9 -128.37(18) . . . . ?
C7 C8 C9 N1 54.83(19) . . . . ?
C7 C8 C9 C10 179.98(15) . . . . ?
C8 C9 C10 C11 -57.4(2) . . . . ?
C8 C9 C10 C15 123.8(2) . . . . ?
C9 N1 N2 C25 177.43(17) . . . . ?
C9 N1 C23 C22 3.2(3) . . . . ?
C9 N1 C23 C24 -176.39(17) . . . . ?
C9 C10 C11 C12 -176.65(18) . . . . ?
C9 C10 C15 C14 176.78(19) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C10 C15 C14 -2.1(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C11 C12 C13 C16 178.29(19) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C12 C13 C16 C17 32.9(3) . . . . ?
C12 C13 C16 C21 -146.4(2) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C13 C16 C17 C18 -179.9(2) . . . . ?
C13 C16 C21 C20 179.8(2) . . . . ?
C14 C13 C16 C17 -147.5(2) . . . . ?
C14 C13 C16 C21 33.2(3) . . . . ?
C15 C10 C11 C12 2.2(3) . . . . ?
C16 C13 C14 C15 -178.2(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C16 -0.3(4) . . . . ?
C21 C16 C17 C18 -0.5(3) . . . . ?
C22 C23 C24 N3 -1.3(4) . . . . ?
C22 C23 C24 C25 -179.6(2) . . . . ?
C23 N1 N2 C25 1.4(2) . . . . ?
C23 N1 C9 C8 -143.31(18) . . . . ?
C23 N1 C9 C10 90.5(2) . . . . ?
C23 C24 C25 N2 0.9(2) . . . . ?
C23 C24 C25 C26 178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
