# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_kvy-219
_database_code_depnum_ccdc_archive 'CCDC 1990121'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Mescheryakova'
;Institute of Petrochemistry and Catalysis
Russia
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-03-11
_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_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H25 N5'
_chemical_formula_sum            'C22 H25 N5'
_chemical_formula_weight         359.47
_chemical_melting_point          ?
_exptl_crystal_description       prizm
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293(2)
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 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
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                   9.5806(4)
_cell_length_b                   18.4584(9)
_cell_length_c                   10.4334(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.070(4)
_cell_angle_gamma                90
_cell_volume                     1844.74(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6520
_cell_measurement_theta_min      2.3070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             768.0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.011
_diffrn_reflns_theta_min         2.395
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1709
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   42.00   1.0000    2.3450
omega____ theta____ kappa____ phi______ frames
    -      -16.4011   77.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00   51.00   1.0000    2.3450
omega____ theta____ kappa____ phi______ frames
    -      -16.4011   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   84.00   1.0000    2.3450
omega____ theta____ kappa____ phi______ frames
    -       17.1042   77.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   81.00   1.0000    2.3450
omega____ theta____ kappa____ phi______ frames
    -       17.1042   77.0000   90.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0649318000
_diffrn_orient_matrix_UB_12      0.0085820000
_diffrn_orient_matrix_UB_13      0.0278597000
_diffrn_orient_matrix_UB_21      -0.0347804000
_diffrn_orient_matrix_UB_22      -0.0079419000
_diffrn_orient_matrix_UB_23      -0.0589735000
_diffrn_orient_matrix_UB_31      -0.0077648000
_diffrn_orient_matrix_UB_32      -0.0365637000
_diffrn_orient_matrix_UB_33      0.0193941000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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                2637
_reflns_number_total             4221
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.141
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.019
_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)+(0.0610P)²+0.0140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13C(H13C), C13B(H13B), C1'(H1')
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C13(H13A,H13D), C11(H11A,H11B), C5(H5A,H5B),
 C3'(H3'A,H3'B), C2'(H2'A,H2'B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C7(H7), C1(H1), C9(H9), C8(H8), C3(H3), C2(H2)
;
_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
N5A N 0.21571(11) 0.06843(7) 0.94648(11) 0.0412(3) Uani 1 1 d . . . . .
C10A C 0.08518(14) 0.15483(9) 1.11830(13) 0.0426(4) Uani 1 1 d . . . . .
N12 N 0.12732(12) -0.00326(7) 1.32415(11) 0.0448(3) Uani 1 1 d . . . . .
N13A N 0.23626(12) -0.08226(7) 1.16410(11) 0.0435(3) Uani 1 1 d . . . . .
N10B N 0.10249(12) 0.08170(7) 1.14441(11) 0.0446(3) Uani 1 1 d . . . . .
N4B N 0.26900(13) -0.04985(7) 0.94331(12) 0.0490(3) Uani 1 1 d . . . . .
C13C C 0.20994(14) 0.04285(8) 1.07811(12) 0.0379(4) Uani 1 1 d . . . . .
H13C H 0.300307 0.050939 1.121311 0.046 Uiso 1 1 calc R . . . .
C6A C 0.16337(15) 0.18781(9) 1.02186(14) 0.0458(4) Uani 1 1 d . . . . .
C13B C 0.18737(15) -0.03741(8) 1.05802(13) 0.0412(4) Uani 1 1 d . . . . .
H13B H 0.088438 -0.047117 1.039649 0.049 Uiso 1 1 calc R . . . .
C6 C 0.25781(16) 0.14371(9) 0.94033(15) 0.0506(4) Uani 1 1 d . . . . .
H6A H 0.252265 0.160622 0.852361 0.061 Uiso 1 1 calc R . . . .
H6B H 0.353592 0.148763 0.970807 0.061 Uiso 1 1 calc R . . . .
C4A C 0.33987(15) -0.11346(9) 0.92389(14) 0.0473(4) Uani 1 1 d . . . . .
C14 C 0.23410(17) -0.15860(9) 1.12447(15) 0.0540(4) Uani 1 1 d . . . . .
H14A H 0.138865 -0.172981 1.104082 0.065 Uiso 1 1 calc R . . . .
H14B H 0.267979 -0.188618 1.194729 0.065 Uiso 1 1 calc R . . . .
C14A C 0.32268(16) -0.17034(10) 1.01047(16) 0.0519(4) Uani 1 1 d . . . . .
C13 C 0.14056(16) -0.07445(9) 1.27191(14) 0.0495(4) Uani 1 1 d . . . . .
H13A H 0.048695 -0.090649 1.243705 0.059 Uiso 1 1 calc R . . . .
H13D H 0.171721 -0.106680 1.340066 0.059 Uiso 1 1 calc R . . . .
C11 C 0.04043(15) 0.04705(9) 1.25624(14) 0.0504(4) Uani 1 1 d . . . . .
H11A H 0.012766 0.084700 1.315452 0.061 Uiso 1 1 calc R . . . .
H11B H -0.043697 0.021999 1.228086 0.061 Uiso 1 1 calc R . . . .
C4 C 0.42537(17) -0.12293(10) 0.81826(16) 0.0581(5) Uani 1 1 d . . . . .
H4 H 0.439066 -0.084775 0.761659 0.070 Uiso 1 1 calc R . . . .
C10 C -0.01237(16) 0.19736(10) 1.18205(16) 0.0559(5) Uani 1 1 d . . . . .
H10 H -0.069975 0.176116 1.242182 0.067 Uiso 1 1 calc R . . . .
C5 C 0.30920(16) 0.01806(9) 0.88616(14) 0.0479(4) Uani 1 1 d . . . . .
H5A H 0.294971 0.017344 0.793878 0.057 Uiso 1 1 calc R . . . .
H5B H 0.406011 0.029602 0.905885 0.057 Uiso 1 1 calc R . . . .
C1' C 0.24472(16) 0.02575(9) 1.39200(14) 0.0508(4) Uani 1 1 d . . . . .
H1' H 0.322222 0.043151 1.340312 0.061 Uiso 1 1 calc R . . . .
C7 C 0.14894(18) 0.26140(10) 0.99981(17) 0.0597(5) Uani 1 1 d . . . . .
H7 H 0.202674 0.283195 0.937294 0.072 Uiso 1 1 calc R . . . .
C1 C 0.3883(2) -0.23526(10) 0.98725(19) 0.0681(5) Uani 1 1 d . . . . .
H1 H 0.377214 -0.273454 1.044294 0.082 Uiso 1 1 calc R . . . .
C3' C 0.2817(2) -0.00650(11) 1.51851(15) 0.0658(5) Uani 1 1 d . . . . .
H3'A H 0.225162 -0.046432 1.548447 0.079 Uiso 1 1 calc R . . . .
H3'B H 0.379909 -0.009412 1.542420 0.079 Uiso 1 1 calc R . . . .
C9 C -0.0241(2) 0.27042(11) 1.15673(18) 0.0692(5) Uani 1 1 d . . . . .
H9 H -0.088646 0.297877 1.201107 0.083 Uiso 1 1 calc R . . . .
C2' C 0.2168(2) 0.06621(11) 1.51278(16) 0.0696(5) Uani 1 1 d . . . . .
H2'A H 0.275413 0.107686 1.532959 0.084 Uiso 1 1 calc R . . . .
H2'B H 0.120608 0.070652 1.538989 0.084 Uiso 1 1 calc R . . . .
C8 C 0.0572(2) 0.30321(11) 1.0679(2) 0.0725(6) Uani 1 1 d . . . . .
H8 H 0.050858 0.352842 1.053531 0.087 Uiso 1 1 calc R . . . .
C3 C 0.4893(2) -0.18838(13) 0.7976(2) 0.0763(6) Uani 1 1 d . . . . .
H3 H 0.545756 -0.194461 0.726906 0.092 Uiso 1 1 calc R . . . .
C2 C 0.4701(2) -0.24486(13) 0.8811(2) 0.0837(7) Uani 1 1 d . . . . .
H2 H 0.512074 -0.289423 0.866178 0.100 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
N5A C13C 1.4542(17) . ?
N5A C6 1.4487(19) . ?
N5A C5 1.4436(19) . ?
C10A N10B 1.386(2) . ?
C10A C6A 1.404(2) . ?
C10A C10 1.398(2) . ?
N12 C13 1.429(2) . ?
N12 C11 1.4266(19) . ?
N12 C1' 1.4224(19) . ?
N13A C13B 1.4526(18) . ?
N13A C14 1.469(2) . ?
N13A C13 1.4714(18) . ?
N10B C13C 1.4419(18) . ?
N10B C11 1.4663(18) . ?
N4B C13B 1.4601(18) . ?
N4B C4A 1.3733(19) . ?
N4B C5 1.443(2) . ?
C13C H13C 0.9800 . ?
C13C C13B 1.511(2) . ?
C6A C6 1.495(2) . ?
C6A C7 1.384(2) . ?
C13B H13B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4A C14A 1.397(2) . ?
C4A C4 1.396(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C14A 1.490(2) . ?
C14A C1 1.377(2) . ?
C13 H13A 0.9700 . ?
C13 H13D 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1' H1' 0.9800 . ?
C1' C3' 1.485(2) . ?
C1' C2' 1.493(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(3) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C2' 1.480(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.364(3) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.373(3) . ?
C2 H2 0.9300 . ?

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
C6 N5A C13C 111.64(11) . . ?
C5 N5A C13C 103.73(11) . . ?
C5 N5A C6 115.02(12) . . ?
N10B C10A C6A 119.96(14) . . ?
N10B C10A C10 122.12(14) . . ?
C10 C10A C6A 117.88(16) . . ?
C11 N12 C13 117.66(13) . . ?
C1' N12 C13 117.45(13) . . ?
C1' N12 C11 116.80(14) . . ?
C13B N13A C14 109.25(12) . . ?
C13B N13A C13 109.26(11) . . ?
C14 N13A C13 107.67(12) . . ?
C10A N10B C13C 118.28(12) . . ?
C10A N10B C11 122.16(12) . . ?
C13C N10B C11 117.94(12) . . ?
C4A N4B C13B 121.96(13) . . ?
C4A N4B C5 123.03(13) . . ?
C5 N4B C13B 110.68(12) . . ?
N5A C13C H13C 109.6 . . ?
N5A C13C C13B 101.26(11) . . ?
N10B C13C N5A 109.36(11) . . ?
N10B C13C H13C 109.6 . . ?
N10B C13C C13B 116.90(12) . . ?
C13B C13C H13C 109.6 . . ?
C10A C6A C6 120.55(15) . . ?
C7 C6A C10A 119.44(15) . . ?
C7 C6A C6 119.97(14) . . ?
N13A C13B N4B 111.40(12) . . ?
N13A C13B C13C 114.19(12) . . ?
N13A C13B H13B 110.0 . . ?
N4B C13B C13C 100.98(11) . . ?
N4B C13B H13B 110.0 . . ?
C13C C13B H13B 110.0 . . ?
N5A C6 C6A 108.98(12) . . ?
N5A C6 H6A 109.9 . . ?
N5A C6 H6B 109.9 . . ?
C6A C6 H6A 109.9 . . ?
C6A C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4B C4A C14A 118.86(15) . . ?
N4B C4A C4 121.49(16) . . ?
C4 C4A C14A 119.63(16) . . ?
N13A C14 H14A 109.4 . . ?
N13A C14 H14B 109.4 . . ?
N13A C14 C14A 111.04(13) . . ?
H14A C14 H14B 108.0 . . ?
C14A C14 H14A 109.4 . . ?
C14A C14 H14B 109.4 . . ?
C4A C14A C14 118.87(15) . . ?
C1 C14A C4A 118.73(17) . . ?
C1 C14A C14 122.40(17) . . ?
N12 C13 N13A 116.27(12) . . ?
N12 C13 H13A 108.2 . . ?
N12 C13 H13D 108.2 . . ?
N13A C13 H13A 108.2 . . ?
N13A C13 H13D 108.2 . . ?
H13A C13 H13D 107.4 . . ?
N12 C11 N10B 115.95(12) . . ?
N12 C11 H11A 108.3 . . ?
N12 C11 H11B 108.3 . . ?
N10B C11 H11A 108.3 . . ?
N10B C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C4A C4 H4 119.9 . . ?
C3 C4 C4A 120.24(19) . . ?
C3 C4 H4 119.9 . . ?
C10A C10 H10 119.6 . . ?
C9 C10 C10A 120.71(17) . . ?
C9 C10 H10 119.6 . . ?
N5A C5 H5A 111.4 . . ?
N5A C5 H5B 111.4 . . ?
N4B C5 N5A 101.93(11) . . ?
N4B C5 H5A 111.4 . . ?
N4B C5 H5B 111.4 . . ?
H5A C5 H5B 109.2 . . ?
N12 C1' H1' 116.7 . . ?
N12 C1' C3' 117.72(14) . . ?
N12 C1' C2' 117.13(14) . . ?
C3' C1' H1' 116.7 . . ?
C3' C1' C2' 59.60(11) . . ?
C2' C1' H1' 116.7 . . ?
C6A C7 H7 119.1 . . ?
C8 C7 C6A 121.82(17) . . ?
C8 C7 H7 119.1 . . ?
C14A C1 H1 119.3 . . ?
C14A C1 C2 121.4(2) . . ?
C2 C1 H1 119.3 . . ?
C1' C3' H3'A 117.7 . . ?
C1' C3' H3'B 117.7 . . ?
H3'A C3' H3'B 114.8 . . ?
C2' C3' C1' 60.48(11) . . ?
C2' C3' H3'A 117.7 . . ?
C2' C3' H3'B 117.7 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.28(18) . . ?
C8 C9 H9 119.4 . . ?
C1' C2' H2'A 117.8 . . ?
C1' C2' H2'B 117.8 . . ?
C3' C2' C1' 59.92(11) . . ?
C3' C2' H2'A 117.8 . . ?
C3' C2' H2'B 117.8 . . ?
H2'A C2' H2'B 114.9 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.68(19) . . ?
C9 C8 H8 120.7 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.22(19) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.75(19) . . ?
C3 C2 H2 120.1 . . ?


