# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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_180111_lyh80
_database_code_depnum_ccdc_archive 'CCDC 1863840'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N O2'
_chemical_formula_sum            'C24 H27 N O2'
_chemical_formula_weight         361.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0936(16)
_cell_length_b                   12.9722(13)
_cell_length_c                   13.334(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.167(14)
_cell_angle_gamma                90
_cell_volume                     2075.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3134
_cell_measurement_theta_min      2.8873
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95314
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8935
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.893
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   75.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   86.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  -30.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435202000
_diffrn_orient_matrix_UB_12      -0.0236030000
_diffrn_orient_matrix_UB_13      -0.0327207000
_diffrn_orient_matrix_UB_21      0.0284620000
_diffrn_orient_matrix_UB_22      0.0114176000
_diffrn_orient_matrix_UB_23      -0.0419492000
_diffrn_orient_matrix_UB_31      0.0281309000
_diffrn_orient_matrix_UB_32      -0.0480695000
_diffrn_orient_matrix_UB_33      0.0060162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2494
_reflns_number_total             3797
_reflns_odcompleteness_completeness 99.48
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.055
_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)+(0.0750P)²+0.2753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24 \\sim C23A \\sim C24A: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
3. Others
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,
 H22B), C22(H22C,H22D), C23(H23A,H23B), C23A(H23C,H23D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_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
O1 O 0.57063(13) 0.81783(11) 0.52792(13) 0.0825(5) Uani 1 1 d . . . . .
O2 O 0.41993(13) 0.59343(10) 0.26706(12) 0.0739(5) Uani 1 1 d . . . . .
N1 N 0.76568(16) 0.20995(13) 0.39774(14) 0.0689(5) Uani 1 1 d . . . . .
C1 C 0.3753(2) 0.92961(16) 0.39971(19) 0.0690(6) Uani 1 1 d . . . . .
H1 H 0.406761 0.976229 0.448054 0.083 Uiso 1 1 calc R . . . .
C2 C 0.2841(2) 0.95622(17) 0.33241(19) 0.0751(7) Uani 1 1 d . . . . .
H2 H 0.253670 1.021853 0.335169 0.090 Uiso 1 1 calc R . . . .
C3 C 0.2370(2) 0.88674(18) 0.26071(18) 0.0749(7) Uani 1 1 d . . . . .
H3 H 0.174137 0.905821 0.217277 0.090 Uiso 1 1 calc R . . . .
C4 C 0.2815(2) 0.78986(16) 0.25250(17) 0.0693(6) Uani 1 1 d . . . . .
H4 H 0.250497 0.743882 0.203346 0.083 Uiso 1 1 calc R . . . .
C5 C 0.37356(16) 0.76289(14) 0.31925(15) 0.0552(5) Uani 1 1 d . . . . .
C6 C 0.41917(17) 0.83086(14) 0.39336(16) 0.0562(5) Uani 1 1 d . . . . .
C7 C 0.51321(17) 0.78005(15) 0.45536(17) 0.0586(5) Uani 1 1 d . . . . .
C8 C 0.52461(16) 0.67517(13) 0.41315(15) 0.0510(5) Uani 1 1 d . . . . .
C9 C 0.43845(17) 0.66521(14) 0.32622(16) 0.0539(5) Uani 1 1 d . . . . .
C10 C 0.60354(16) 0.60937(14) 0.45810(15) 0.0538(5) Uani 1 1 d . . . . .
H10 H 0.644893 0.638454 0.514547 0.065 Uiso 1 1 calc R . . . .
C11 C 0.63808(15) 0.50702(14) 0.43969(15) 0.0508(5) Uani 1 1 d . . . . .
C12 C 0.72357(16) 0.46316(15) 0.50678(15) 0.0565(5) Uani 1 1 d . . . . .
H12 H 0.753994 0.501978 0.562085 0.068 Uiso 1 1 calc R . . . .
C13 C 0.76441(17) 0.36676(15) 0.49527(15) 0.0573(5) Uani 1 1 d . . . . .
H13 H 0.820632 0.341486 0.542860 0.069 Uiso 1 1 calc R . . . .
C14 C 0.72297(17) 0.30469(15) 0.41254(15) 0.0557(5) Uani 1 1 d . . . . .
C15 C 0.63536(18) 0.34737(15) 0.34586(16) 0.0627(6) Uani 1 1 d . . . . .
H15 H 0.603877 0.308176 0.291229 0.075 Uiso 1 1 calc R . . . .
C16 C 0.59517(17) 0.44368(15) 0.35845(16) 0.0572(5) Uani 1 1 d . . . . .
H16 H 0.537580 0.468460 0.311958 0.069 Uiso 1 1 calc R . . . .
C17 C 0.8495(2) 0.16335(16) 0.47173(19) 0.0718(7) Uani 1 1 d . . . . .
H17A H 0.842288 0.088985 0.466907 0.086 Uiso 1 1 calc R . . . .
H17B H 0.834462 0.183365 0.538797 0.086 Uiso 1 1 calc R . . . .
C18 C 0.9670(2) 0.1919(2) 0.4602(2) 0.0825(7) Uani 1 1 d . . . . .
H18A H 0.973486 0.266342 0.457723 0.099 Uiso 1 1 calc R . . . .
H18B H 0.986305 0.164211 0.397104 0.099 Uiso 1 1 calc R . . . .
C19 C 1.0485(2) 0.1499(2) 0.5485(2) 0.0994(9) Uani 1 1 d . . . . .
H19A H 1.030390 0.179817 0.611093 0.119 Uiso 1 1 calc R . . . .
H19B H 1.038829 0.075838 0.552707 0.119 Uiso 1 1 calc R . . . .
C20 C 1.1664(3) 0.1723(3) 0.5383(3) 0.1381(14) Uani 1 1 d . . . . .
H20A H 1.186051 0.139931 0.478214 0.207 Uiso 1 1 calc GR . . . .
H20B H 1.213061 0.145981 0.596151 0.207 Uiso 1 1 calc GR . . . .
H20C H 1.176621 0.245438 0.533846 0.207 Uiso 1 1 calc GR . . . .
C21 C 0.7339(2) 0.15014(19) 0.30501(19) 0.0827(8) Uani 1 1 d . . . . .
H21A H 0.797986 0.111138 0.289403 0.099 Uiso 1 1 calc R . . . .
H21B H 0.713096 0.197451 0.249514 0.099 Uiso 1 1 calc R . . . .
C22 C 0.6394(2) 0.0774(2) 0.3125(3) 0.1089(10) Uani 1 1 d . U . . .
H22A H 0.574478 0.119521 0.319273 0.131 Uiso 0.581(9) 1 calc R . P A 1
H22B H 0.656701 0.040680 0.375906 0.131 Uiso 0.581(9) 1 calc R . P A 1
H22C H 0.576629 0.110723 0.337810 0.131 Uiso 0.419(9) 1 calc R . P A 2
H22D H 0.662043 0.017374 0.353366 0.131 Uiso 0.419(9) 1 calc R . P A 2
C23 C 0.6035(5) -0.0021(5) 0.2337(5) 0.0883(17) Uani 0.581(9) 1 d . U P A 1
H23A H 0.667444 -0.029526 0.205319 0.106 Uiso 0.581(9) 1 calc R . P A 1
H23B H 0.565353 -0.058468 0.262625 0.106 Uiso 0.581(9) 1 calc R . P A 1
C24 C 0.5276(7) 0.0510(8) 0.1551(5) 0.126(2) Uani 0.581(9) 1 d . U P A 1
H24A H 0.500460 0.002698 0.103234 0.188 Uiso 0.581(9) 1 calc GR . P A 1
H24B H 0.566996 0.105493 0.126144 0.188 Uiso 0.581(9) 1 calc GR . P A 1
H24C H 0.465903 0.079374 0.184713 0.188 Uiso 0.581(9) 1 calc GR . P A 1
C23A C 0.6133(8) 0.0489(8) 0.1880(8) 0.089(2) Uani 0.419(9) 1 d . U P A 2
H23C H 0.593511 0.110720 0.148906 0.107 Uiso 0.419(9) 1 calc R . P A 2
H23D H 0.678540 0.018333 0.164272 0.107 Uiso 0.419(9) 1 calc R . P A 2
C24A C 0.5181(8) -0.0261(9) 0.1771(8) 0.116(3) Uani 0.419(9) 1 d . U P A 2
H24D H 0.500327 -0.044724 0.107302 0.174 Uiso 0.419(9) 1 calc GR . P A 2
H24E H 0.454293 0.005207 0.200820 0.174 Uiso 0.419(9) 1 calc GR . P A 2
H24F H 0.538877 -0.086696 0.216317 0.174 Uiso 0.419(9) 1 calc GR . P A 2


_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 C9 1.223(2) . ?
N1 C14 1.357(2) . ?
N1 C17 1.455(3) . ?
N1 C21 1.470(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(3) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 C6 1.386(3) . ?
C5 C9 1.487(3) . ?
C6 C7 1.475(3) . ?
C7 C8 1.485(3) . ?
C8 C9 1.464(3) . ?
C8 C10 1.362(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.422(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.406(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(3) . ?
C14 C15 1.409(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.494(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.538(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.478(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.494(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 C23 1.498(6) . ?
C22 C23A 1.693(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.475(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.500(16) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 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
C14 N1 C17 121.55(17) . . ?
C14 N1 C21 122.41(18) . . ?
C17 N1 C21 115.99(17) . . ?
C2 C1 H1 120.9 . . ?
C2 C1 C6 118.1(2) . . ?
C6 C1 H1 120.9 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.02(19) . . ?
C4 C5 C9 129.26(19) . . ?
C6 C5 C9 109.72(17) . . ?
C1 C6 C7 130.5(2) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C7 109.00(17) . . ?
O1 C7 C6 125.95(18) . . ?
O1 C7 C8 126.69(19) . . ?
C6 C7 C8 107.36(17) . . ?
C9 C8 C7 106.87(16) . . ?
C10 C8 C7 120.01(18) . . ?
C10 C8 C9 133.10(17) . . ?
O2 C9 C5 123.75(19) . . ?
O2 C9 C8 129.25(18) . . ?
C8 C9 C5 106.99(16) . . ?
C8 C10 H10 112.2 . . ?
C8 C10 C11 135.52(19) . . ?
C11 C10 H10 112.2 . . ?
C12 C11 C10 118.57(18) . . ?
C12 C11 C16 115.26(17) . . ?
C16 C11 C10 126.17(18) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.42(18) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.07(18) . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 121.85(18) . . ?
N1 C14 C15 122.28(18) . . ?
C13 C14 C15 115.86(17) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.41(19) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 121.95(19) . . ?
C15 C16 H16 119.0 . . ?
N1 C17 H17A 108.6 . . ?
N1 C17 H17B 108.6 . . ?
N1 C17 C18 114.7(2) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.1(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 108.9 . . ?
N1 C21 H21B 108.9 . . ?
N1 C21 C22 113.5(2) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 106.6 . . ?
C21 C22 H22B 106.6 . . ?
C21 C22 H22C 112.3 . . ?
C21 C22 H22D 112.3 . . ?
C21 C22 C23 123.0(4) . . ?
C21 C22 C23A 97.0(4) . . ?
H22A C22 H22B 106.5 . . ?
H22C C22 H22D 109.9 . . ?
C23 C22 H22A 106.6 . . ?
C23 C22 H22B 106.6 . . ?
C23A C22 H22C 112.3 . . ?
C23A C22 H22D 112.3 . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 C22 106.1(6) . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23C 110.4 . . ?
C22 C23A H23D 110.4 . . ?
H23C C23A H23D 108.6 . . ?
C24A C23A C22 106.5(8) . . ?
C24A C23A H23C 110.4 . . ?
C24A C23A H23D 110.4 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
