# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_2022197_0m
_database_code_depnum_ccdc_archive 'CCDC 2156445'
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N O2'
_chemical_formula_sum            'C17 H15 N O2'
_chemical_formula_weight         265.30
_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 0.0033 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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.9187(10)
_cell_length_b                   12.6378(19)
_cell_length_c                   14.994(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.541(5)
_cell_angle_gamma                90
_cell_volume                     1302.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.936
_cell_measurement_theta_min      2.735
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0802 after correction. The Ratio of minimum to maximum transmission is 0.8971. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11327
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.818
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                2663
_reflns_number_total             4770
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.008
_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)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1807
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), N1(H1), N2(H2), C12(H12), C31(H31), C10(H10), C11(H11), C3(H3),
 C30(H30), C1(H1B), C23(H23), C22(H22), C21(H21), C33(H33), C35(H35), C5(H5),
 C2(H2A), C32(H32), C13(H13), C4(H4A)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C17(H17A,H17B,H17C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O -0.8256(7) -0.6753(4) -0.4125(4) 0.0266(12) Uani 1 1 d . . . . .
O2 O -0.1599(7) -0.5714(4) -0.5871(4) 0.0303(13) Uani 1 1 d . . . . .
C20 C -0.4466(15) -0.6492(9) -0.3156(7) 0.025(2) Uani 1 1 d . . . . .
H20 H -0.521279 -0.707458 -0.298776 0.030 Uiso 1 1 calc R . . . .
O4 O -0.2157(8) -0.3585(5) -0.5470(4) 0.0401(15) Uani 1 1 d . . . . .
H4 H -0.233121 -0.418099 -0.571369 0.060 Uiso 1 1 calc GR . . . .
N1 N -0.2030(9) -0.7165(5) -0.5052(4) 0.0246(15) Uani 1 1 d . . . . .
H1 H -0.085995 -0.705845 -0.476918 0.029 Uiso 1 1 calc R . . . .
O1 O -0.7663(9) -0.8868(5) -0.4477(5) 0.0462(17) Uani 1 1 d . . . . .
H1A H -0.745570 -0.827862 -0.422550 0.069 Uiso 1 1 calc GR . . . .
N2 N -0.7840(9) -0.5286(5) -0.4958(4) 0.0250(15) Uani 1 1 d . . . . .
H2 H -0.901305 -0.538320 -0.523917 0.030 Uiso 1 1 calc R . . . .
C12 C -0.7135(13) -0.6150(8) -0.7278(7) 0.031(2) Uani 1 1 d . . . . .
H12 H -0.761511 -0.569880 -0.775991 0.037 Uiso 1 1 calc R . . . .
C24 C -0.4144(11) -0.4939(6) -0.4094(5) 0.0227(17) Uani 1 1 d . . . . .
C26 C -0.6796(12) -0.4429(7) -0.5214(6) 0.025(2) Uani 1 1 d . . . . .
C18 C -0.7199(11) -0.5992(6) -0.4305(5) 0.0245(18) Uani 1 1 d . . . . .
C31 C -0.4157(18) -0.1499(9) -0.3082(8) 0.038(3) Uani 1 1 d . . . . .
H31 H -0.510097 -0.130925 -0.269698 0.046 Uiso 1 1 calc R . . . .
C19 C -0.5286(11) -0.5807(6) -0.3842(5) 0.0228(17) Uani 1 1 d . . . . .
C25 C -0.4984(13) -0.4230(7) -0.4802(6) 0.025(2) Uani 1 1 d . . . . .
C14 C -0.4594(10) -0.6676(6) -0.6157(5) 0.0220(17) Uani 1 1 d . . . . .
C10 C -0.7606(11) -0.7627(6) -0.6320(5) 0.0279(19) Uani 1 1 d . . . . .
H10 H -0.842543 -0.817089 -0.613934 0.033 Uiso 1 1 calc R . . . .
C15 C -0.2654(10) -0.6484(6) -0.5707(5) 0.0223(17) Uani 1 1 d . . . . .
C7 C -0.6008(15) -0.9171(7) -0.4900(7) 0.032(2) Uani 1 1 d . . . . .
H7 H -0.512087 -0.956965 -0.444492 0.038 Uiso 1 1 calc R . . . .
C11 C -0.8315(13) -0.6945(8) -0.7003(6) 0.035(2) Uani 1 1 d . . . . .
H11 H -0.960982 -0.702135 -0.728227 0.042 Uiso 1 1 calc R . . . .
C6 C -0.6660(12) -0.9941(7) -0.5661(6) 0.029(2) Uani 1 1 d . . . . .
C3 C -0.7740(18) -1.1327(9) -0.7067(8) 0.047(3) Uani 1 1 d . . . . .
H3 H -0.812651 -1.178907 -0.755486 0.057 Uiso 1 1 calc R . . . .
C27 C -0.7839(11) -0.3815(7) -0.5980(5) 0.031(2) Uani 1 1 d . . . . .
H27A H -0.905435 -0.417720 -0.619760 0.047 Uiso 1 1 calc GR . . . .
H27B H -0.701237 -0.376494 -0.646727 0.047 Uiso 1 1 calc GR . . . .
H27C H -0.813180 -0.310261 -0.577500 0.047 Uiso 1 1 calc GR . . . .
C16 C -0.3075(12) -0.8030(7) -0.4777(6) 0.024(2) Uani 1 1 d . . . . .
C8 C -0.4883(12) -0.8231(7) -0.5188(6) 0.026(2) Uani 1 1 d . . . . .
C30 C -0.4678(14) -0.2208(7) -0.3777(6) 0.040(2) Uani 1 1 d . . . . .
H30 H -0.595999 -0.248836 -0.386740 0.048 Uiso 1 1 calc R . . . .
C28 C -0.3858(15) -0.3280(7) -0.5091(7) 0.029(2) Uani 1 1 d . . . . .
H28 H -0.472059 -0.289964 -0.556680 0.035 Uiso 1 1 calc R . . . .
C29 C -0.3313(12) -0.2501(7) -0.4335(6) 0.029(2) Uani 1 1 d . . . . .
C9 C -0.5680(11) -0.7532(6) -0.5883(5) 0.0244(18) Uani 1 1 d . . . . .
C1 C -0.8529(13) -1.0346(7) -0.5793(7) 0.040(2) Uani 1 1 d . . . . .
H1B H -0.945086 -1.015317 -0.539864 0.048 Uiso 1 1 calc R . . . .
C23 C -0.2249(11) -0.4831(7) -0.3670(5) 0.0282(19) Uani 1 1 d . . . . .
H23 H -0.144410 -0.427397 -0.383974 0.034 Uiso 1 1 calc R . . . .
C22 C -0.1543(12) -0.5530(8) -0.3005(5) 0.032(2) Uani 1 1 d . . . . .
H22 H -0.024821 -0.545030 -0.272560 0.039 Uiso 1 1 calc R . . . .
C17 C -0.2005(12) -0.8640(7) -0.4019(6) 0.036(2) Uani 1 1 d . . . . .
H17A H -0.117395 -0.917183 -0.426035 0.054 Uiso 1 1 calc GR . . . .
H17B H -0.294229 -0.899248 -0.367570 0.054 Uiso 1 1 calc GR . . . .
H17C H -0.119842 -0.815495 -0.362568 0.054 Uiso 1 1 calc GR . . . .
C21 C -0.2683(15) -0.6348(8) -0.2735(7) 0.032(3) Uani 1 1 d . . . . .
H21 H -0.219670 -0.680083 -0.225596 0.039 Uiso 1 1 calc R . . . .
C33 C -0.1005(14) -0.1335(7) -0.3502(7) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.025623 -0.102841 -0.341499 0.053 Uiso 1 1 calc R . . . .
C35 C -0.1466(13) -0.2046(6) -0.4199(6) 0.037(2) Uani 1 1 d . . . . .
H35 H -0.051821 -0.222316 -0.458511 0.045 Uiso 1 1 calc R . . . .
C5 C -0.5333(14) -1.0267(7) -0.6227(7) 0.041(2) Uani 1 1 d . . . . .
H5 H -0.403635 -1.000936 -0.612784 0.049 Uiso 1 1 calc R . . . .
C2 C -0.9060(13) -1.1029(7) -0.6496(7) 0.044(2) Uani 1 1 d . . . . .
H2A H -1.035059 -1.129646 -0.658551 0.053 Uiso 1 1 calc R . . . .
C32 C -0.236(2) -0.1068(9) -0.2933(8) 0.047(3) Uani 1 1 d . . . . .
H32 H -0.204226 -0.059342 -0.244709 0.057 Uiso 1 1 calc R . . . .
C13 C -0.5248(14) -0.6007(8) -0.6855(8) 0.025(2) Uani 1 1 d . . . . .
H13 H -0.443617 -0.546341 -0.704291 0.030 Uiso 1 1 calc R . . . .
C4 C -0.583(2) -1.0951(10) -0.6931(10) 0.065(5) Uani 1 1 d . . . . .
H4A H -0.489385 -1.116296 -0.731336 0.078 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
O3 C18 1.256(9) . ?
O2 C15 1.258(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.413(14) . ?
C20 C21 1.332(16) . ?
O4 H4 0.8400 . ?
O4 C28 1.418(11) . ?
N1 H1 0.8800 . ?
N1 C15 1.340(10) . ?
N1 C16 1.398(10) . ?
O1 H1A 0.8400 . ?
O1 C7 1.423(11) . ?
N2 H2 0.8800 . ?
N2 C26 1.380(11) . ?
N2 C18 1.361(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(12) . ?
C12 C13 1.397(14) . ?
C24 C19 1.427(10) . ?
C24 C25 1.459(12) . ?
C24 C23 1.397(11) . ?
C26 C25 1.356(12) . ?
C26 C27 1.501(11) . ?
C18 C19 1.442(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(15) . ?
C31 C32 1.350(17) . ?
C25 C28 1.521(12) . ?
C14 C15 1.453(10) . ?
C14 C9 1.405(10) . ?
C14 C13 1.382(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(12) . ?
C10 C9 1.421(11) . ?
C7 H7 1.0000 . ?
C7 C6 1.528(13) . ?
C7 C8 1.510(12) . ?
C11 H11 0.9500 . ?
C6 C1 1.384(11) . ?
C6 C5 1.383(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(15) . ?
C3 C4 1.399(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 C8 1.354(12) . ?
C16 C17 1.497(11) . ?
C8 C9 1.428(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(12) . ?
C28 H28 1.0000 . ?
C28 C29 1.515(13) . ?
C29 C35 1.395(11) . ?
C1 H1B 0.9500 . ?
C1 C2 1.378(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.388(12) . ?
C33 C32 1.381(15) . ?
C35 H35 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(17) . ?
C2 H2A 0.9500 . ?
C32 H32 0.9500 . ?
C13 H13 0.9500 . ?
C4 H4A 0.9500 . ?

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
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C21 C20 C19 122.3(10) . . ?
C28 O4 H4 109.5 . . ?
C15 N1 H1 117.1 . . ?
C15 N1 C16 125.7(7) . . ?
C16 N1 H1 117.1 . . ?
C7 O1 H1A 109.5 . . ?
C26 N2 H2 117.4 . . ?
C18 N2 H2 117.4 . . ?
C18 N2 C26 125.2(7) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(10) . . ?
C13 C12 H12 119.7 . . ?
C19 C24 C25 118.5(7) . . ?
C23 C24 C19 118.3(7) . . ?
C23 C24 C25 123.1(7) . . ?
N2 C26 C27 113.4(7) . . ?
C25 C26 N2 120.3(8) . . ?
C25 C26 C27 126.3(8) . . ?
O3 C18 N2 120.5(7) . . ?
O3 C18 C19 123.1(7) . . ?
N2 C18 C19 116.5(7) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C32 C31 C30 122.6(11) . . ?
C20 C19 C24 118.3(8) . . ?
C20 C19 C18 121.4(8) . . ?
C24 C19 C18 120.2(7) . . ?
C24 C25 C28 121.2(9) . . ?
C26 C25 C24 119.3(8) . . ?
C26 C25 C28 119.5(9) . . ?
C9 C14 C15 119.3(7) . . ?
C13 C14 C15 117.1(8) . . ?
C13 C14 C9 123.6(8) . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.5(8) . . ?
C9 C10 H10 119.2 . . ?
O2 C15 N1 119.7(7) . . ?
O2 C15 C14 124.3(7) . . ?
N1 C15 C14 115.9(7) . . ?
O1 C7 H7 107.1 . . ?
O1 C7 C6 108.7(8) . . ?
O1 C7 C8 112.5(7) . . ?
C6 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C8 C7 C6 113.9(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(9) . . ?
C10 C11 H11 120.0 . . ?
C1 C6 C7 122.3(8) . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 C1 118.5(8) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(11) . . ?
C4 C3 H3 120.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C16 C17 113.5(7) . . ?
C8 C16 N1 119.7(8) . . ?
C8 C16 C17 126.9(8) . . ?
C16 C8 C7 119.8(9) . . ?
C16 C8 C9 118.4(8) . . ?
C9 C8 C7 121.8(9) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.3(10) . . ?
C29 C30 H30 120.3 . . ?
O4 C28 C25 112.0(7) . . ?
O4 C28 H28 107.4 . . ?
O4 C28 C29 109.2(8) . . ?
C25 C28 H28 107.4 . . ?
C29 C28 C25 113.1(7) . . ?
C29 C28 H28 107.4 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 C35 118.6(8) . . ?
C35 C29 C28 121.6(8) . . ?
C14 C9 C10 115.7(7) . . ?
C14 C9 C8 121.0(7) . . ?
C10 C9 C8 123.2(8) . . ?
C6 C1 H1B 119.9 . . ?
C2 C1 C6 120.3(9) . . ?
C2 C1 H1B 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 C22 119.4(10) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C35 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C35 120.6(10) . . ?
C29 C35 H35 119.8 . . ?
C33 C35 C29 120.4(9) . . ?
C33 C35 H35 119.8 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(10) . . ?
C4 C5 H5 118.9 . . ?
C3 C2 C1 120.7(10) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C31 C32 C33 118.5(11) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.3(10) . . ?
C14 C13 H13 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 C3 118.3(12) . . ?
C5 C4 H4A 120.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
