# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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 
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data_170509_zw2_005_3_1
_database_code_depnum_ccdc_archive 'CCDC 1549336'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 N O'
_chemical_formula_sum            'C16 H15 N O'
_chemical_formula_weight         237.29
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 n2 o8'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.9086(8)
_cell_length_b                   9.5831(7)
_cell_length_c                   19.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.737(10)
_cell_angle_gamma                90
_cell_volume                     1279.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1662
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.2230
_cell_measurement_theta_min      3.2589
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5057
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.265
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -38.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808  -77.0000  -30.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0441016000
_diffrn_orient_matrix_UB_12      -0.0385219000
_diffrn_orient_matrix_UB_13      -0.0251234000
_diffrn_orient_matrix_UB_21      -0.0791602000
_diffrn_orient_matrix_UB_22      0.0168501000
_diffrn_orient_matrix_UB_23      -0.0252537000
_diffrn_orient_matrix_UB_31      0.0497467000
_diffrn_orient_matrix_UB_32      0.0609612000
_diffrn_orient_matrix_UB_33      -0.0088610000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_full    0.601
_reflns_Friedel_fraction_max     0.598
_reflns_number_gt                3115
_reflns_number_total             3782
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 734 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -3.8(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1365
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3471
_refine_ls_wR_factor_ref         0.3583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), N2(H2A), C17(H17), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.0354(11) 0.5380(8) 0.0016(4) 0.0315(17) Uani 1 1 d . . . . .
N1 N 0.0256(12) 0.3189(8) 0.0442(4) 0.0256(18) Uani 1 1 d . . . . .
H1 H -0.019163 0.233587 0.036685 0.031 Uiso 1 1 calc R . . . .
C1 C 0.4104(15) 0.2034(11) 0.0646(6) 0.034(2) Uani 1 1 d . . . . .
H1A H 0.345935 0.217239 0.019250 0.041 Uiso 1 1 calc R . . . .
C2 C 0.5800(14) 0.1282(11) 0.0730(6) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.632892 0.093540 0.033378 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6745(16) 0.1021(13) 0.1377(7) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.792425 0.050187 0.143590 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5923(19) 0.1541(16) 0.1943(8) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.653504 0.135822 0.239705 0.068 Uiso 1 1 calc R . . . .
C5 C 0.4204(18) 0.2331(12) 0.1854(6) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.366287 0.268238 0.224649 0.051 Uiso 1 1 calc R . . . .
C6 C 0.3303(15) 0.2597(10) 0.1199(6) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.1495(15) 0.3461(12) 0.1094(5) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.1043(15) 0.4435(12) 0.1522(5) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.200577 0.459900 0.190333 0.039 Uiso 1 1 calc R . . . .
C9 C -0.0705(14) 0.5314(12) 0.1509(5) 0.030(2) Uani 1 1 d . . . . .
C10 C -0.0520(15) 0.6578(12) 0.1882(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.070525 0.684726 0.211768 0.043 Uiso 1 1 calc R . . . .
C11 C -0.2117(18) 0.7414(12) 0.1901(5) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.199000 0.826007 0.215676 0.045 Uiso 1 1 calc R . . . .
C12 C -0.3896(16) 0.7060(12) 0.1559(5) 0.035(2) Uani 1 1 d . . . . .
H12 H -0.497199 0.767614 0.156296 0.042 Uiso 1 1 calc R . . . .
C13 C -0.4123(15) 0.5821(11) 0.1214(5) 0.031(2) Uani 1 1 d . . . . .
H13 H -0.537601 0.556370 0.099753 0.038 Uiso 1 1 calc R . . . .
C14 C -0.2567(13) 0.4936(10) 0.1174(5) 0.029(2) Uani 1 1 d . . . . .
H14 H -0.273969 0.408411 0.092436 0.035 Uiso 1 1 calc R . . . .
C15 C -0.0240(14) 0.4157(10) -0.0047(5) 0.026(2) Uani 1 1 d . . . . .
C16 C -0.1537(17) 0.3651(12) -0.0655(5) 0.036(3) Uani 1 1 d . . . . .
H16A H -0.289178 0.387647 -0.059740 0.053 Uiso 1 1 calc GR . . . .
H16B H -0.139504 0.263836 -0.069659 0.053 Uiso 1 1 calc GR . . . .
H16C H -0.118244 0.410426 -0.107458 0.053 Uiso 1 1 calc GR . . . .
O2 O 0.5210(10) 0.7710(7) 0.4932(4) 0.0285(16) Uani 1 1 d . . . . .
N2 N 0.4901(12) 0.5481(8) 0.4566(4) 0.0253(19) Uani 1 1 d . . . . .
H2A H 0.443621 0.465221 0.465146 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8700(13) 0.4364(10) 0.4450(5) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.838116 0.464284 0.489167 0.031 Uiso 1 1 calc R . . . .
C18 C 1.0352(14) 0.3557(10) 0.4406(6) 0.031(2) Uani 1 1 d . . . . .
H18 H 1.117871 0.331847 0.481425 0.037 Uiso 1 1 calc R . . . .
C19 C 1.0788(17) 0.3106(12) 0.3775(6) 0.036(3) Uani 1 1 d . . . . .
H19 H 1.190310 0.253927 0.374618 0.044 Uiso 1 1 calc R . . . .
C20 C 0.9610(17) 0.3474(12) 0.3179(6) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.990922 0.316475 0.273965 0.043 Uiso 1 1 calc R . . . .
C21 C 0.7976(15) 0.4304(11) 0.3231(5) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.716284 0.455675 0.282235 0.037 Uiso 1 1 calc R . . . .
C22 C 0.7516(13) 0.4766(10) 0.3864(5) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.5784(14) 0.5649(11) 0.3933(5) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.5079(16) 0.6566(12) 0.3444(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.577405 0.661508 0.305085 0.039 Uiso 1 1 calc R . . . .
C25 C 0.3387(14) 0.7505(12) 0.3427(5) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.3399(16) 0.8719(11) 0.3023(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.447055 0.889491 0.277079 0.038 Uiso 1 1 calc R . . . .
C27 C 0.1897(19) 0.9650(12) 0.2988(6) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.197315 1.049196 0.273519 0.049 Uiso 1 1 calc R . . . .
C28 C 0.0292(15) 0.9387(12) 0.3310(5) 0.036(3) Uani 1 1 d . . . . .
H28 H -0.074419 1.004433 0.328260 0.044 Uiso 1 1 calc R . . . .
C29 C 0.0172(14) 0.8157(12) 0.3679(6) 0.034(2) Uani 1 1 d . . . . .
H29 H -0.095677 0.795132 0.389614 0.041 Uiso 1 1 calc R . . . .
C30 C 0.1727(16) 0.7233(11) 0.3725(5) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.163849 0.638359 0.397195 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4740(14) 0.6479(11) 0.5026(5) 0.027(2) Uani 1 1 d . . . . .
C32 C 0.3856(16) 0.6039(11) 0.5659(5) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.440112 0.660540 0.605441 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.414893 0.505243 0.575480 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.244058 0.617054 0.558187 0.049 Uiso 1 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 C15 1.243(12) . ?
N1 H1 0.8800 . ?
N1 C7 1.467(13) . ?
N1 C15 1.345(13) . ?
C1 H1A 0.9500 . ?
C1 C2 1.369(14) . ?
C1 C6 1.377(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(17) . ?
C6 C7 1.492(15) . ?
C7 C8 1.313(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.470(14) . ?
C9 C10 1.410(16) . ?
C9 C14 1.419(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.479(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O2 C31 1.242(12) . ?
N2 H2A 0.8800 . ?
N2 C23 1.445(12) . ?
N2 C31 1.324(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(13) . ?
C17 C22 1.379(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(13) . ?
C22 C23 1.484(14) . ?
C23 C24 1.344(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.473(15) . ?
C25 C26 1.404(15) . ?
C25 C30 1.370(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.498(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C7 N1 H1 117.9 . . ?
C15 N1 H1 117.9 . . ?
C15 N1 C7 124.3(8) . . ?
C2 C1 H1A 119.0 . . ?
C2 C1 C6 122.1(11) . . ?
C6 C1 H1A 119.0 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(10) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.9(10) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(11) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 121.1(10) . . ?
C5 C6 C1 118.2(10) . . ?
C5 C6 C7 120.8(9) . . ?
N1 C7 C6 114.5(9) . . ?
C8 C7 N1 121.1(10) . . ?
C8 C7 C6 124.4(10) . . ?
C7 C8 H8 114.6 . . ?
C7 C8 C9 130.7(10) . . ?
C9 C8 H8 114.6 . . ?
C10 C9 C8 117.3(9) . . ?
C10 C9 C14 118.6(9) . . ?
C14 C9 C8 124.1(10) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(10) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(11) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(10) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(10) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 120.4 . . ?
C13 C14 C9 119.2(9) . . ?
C13 C14 H14 120.4 . . ?
O1 C15 N1 121.8(9) . . ?
O1 C15 C16 123.4(9) . . ?
N1 C15 C16 114.8(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 N2 H2A 117.5 . . ?
C31 N2 H2A 117.5 . . ?
C31 N2 C23 124.9(8) . . ?
C18 C17 H17 119.4 . . ?
C22 C17 H17 119.4 . . ?
C22 C17 C18 121.1(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(10) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(10) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(10) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(10) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 118.1(9) . . ?
C17 C22 C23 119.4(8) . . ?
C21 C22 C23 122.5(9) . . ?
N2 C23 C22 116.0(8) . . ?
C24 C23 N2 121.5(9) . . ?
C24 C23 C22 122.5(9) . . ?
C23 C24 H24 115.3 . . ?
C23 C24 C25 129.5(9) . . ?
C25 C24 H24 115.3 . . ?
C26 C25 C24 117.5(9) . . ?
C30 C25 C24 125.2(10) . . ?
C30 C25 C26 117.1(9) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(10) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(10) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(10) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(9) . . ?
C30 C29 H29 120.5 . . ?
C25 C30 C29 122.1(10) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O2 C31 N2 122.9(8) . . ?
O2 C31 C32 121.7(9) . . ?
N2 C31 C32 115.3(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
