# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_VBSJ-350_a
_database_code_depnum_ccdc_archive 'CCDC 1589816'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 N2'
_chemical_formula_weight         284.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7875(12)
_cell_length_b                   10.5334(12)
_cell_length_c                   15.8394(18)
_cell_angle_alpha                73.134(6)
_cell_angle_beta                 82.652(6)
_cell_angle_gamma                75.019(6)
_cell_volume                     1507.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      1.401
_cell_measurement_theta_max      27.908

_exptl_crystal_description       VBSJ-350
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .23
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .923
_exptl_absorpt_correction_T_max  .956
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46102
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.346
_diffrn_reflns_theta_max         27.908
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7135
_reflns_number_gt                5124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.3631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7135
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2194
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.3005(2) 0.36295(18) 0.55313(12) 0.0352(4) Uani 1 1 d . . . . .
N3 N 0.5153(2) 0.1159(2) 0.85274(12) 0.0384(4) Uani 1 1 d . . . . .
N2 N 0.1831(2) 0.40140(19) 0.43268(13) 0.0377(4) Uani 1 1 d . . . . .
N4 N 0.2963(2) 0.1080(2) 0.91168(13) 0.0384(4) Uani 1 1 d . . . . .
C28 C 0.3070(2) -0.1371(2) 0.95052(15) 0.0360(5) Uani 1 1 d . . . . .
C15 C 0.2627(2) 0.5929(2) 0.57741(14) 0.0332(5) Uani 1 1 d . . . . .
C35 C 0.6264(2) -0.1251(2) 0.85087(14) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.2568(2) 0.3054(2) 0.49551(14) 0.0349(5) Uani 1 1 d . . . . .
C34 C 0.5089(2) -0.0200(2) 0.87395(14) 0.0360(5) Uani 1 1 d . . . . .
C14 C 0.2483(2) 0.5021(2) 0.52546(14) 0.0332(5) Uani 1 1 d . . . . .
C27 C 0.3732(2) -0.0209(2) 0.91127(14) 0.0348(5) Uani 1 1 d . . . . .
C20 C 0.1424(3) 0.6640(2) 0.61510(17) 0.0413(5) Uani 1 1 d . . . . .
H20 H 0.0535 0.6545 0.6071 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1784(2) 0.5225(2) 0.45019(14) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.1090(2) 0.6529(2) 0.39045(14) 0.0371(5) Uani 1 1 d . . . . .
C26 C 0.3831(2) 0.1899(2) 0.87580(14) 0.0365(5) Uani 1 1 d . . . . .
C16 C 0.3942(3) 0.6103(3) 0.58949(17) 0.0437(6) Uani 1 1 d . . . . .
H16 H 0.4759 0.5635 0.5647 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6025(3) -0.2041(3) 0.79985(17) 0.0469(6) Uani 1 1 d . . . . .
H36 H 0.5122 -0.1893 0.7809 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1606(3) -0.1117(3) 0.96734(19) 0.0484(6) Uani 1 1 d . . . . .
H29 H 0.1065 -0.0226 0.9511 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3577(3) 0.3326(3) 0.85851(16) 0.0439(6) Uani 1 1 d . . . . .
C2 C 0.2941(3) 0.1618(2) 0.51017(16) 0.0435(6) Uani 1 1 d . . . . .
C19 C 0.1548(3) 0.7487(3) 0.66451(19) 0.0512(6) Uani 1 1 d . . . . .
H19 H 0.0739 0.7948 0.6904 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3840(3) -0.2707(3) 0.97573(19) 0.0492(6) Uani 1 1 d . . . . .
H33 H 0.4821 -0.2904 0.9662 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3827(3) 0.2852(3) 0.62267(16) 0.0468(6) Uani 1 1 d . . . . .
H5 H 0.4096 0.3254 0.6610 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4040(3) 0.6969(3) 0.63839(19) 0.0519(7) Uani 1 1 d . . . . .
H17 H 0.4922 0.7087 0.6459 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4648(3) 0.3929(3) 0.81910(18) 0.0535(7) Uani 1 1 d . . . . .
H23 H 0.4508 0.4870 0.8072 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2845(3) 0.7654(3) 0.67575(19) 0.0530(7) Uani 1 1 d . . . . .
H18 H 0.2916 0.8233 0.7087 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7107(3) -0.3041(3) 0.77680(19) 0.0560(7) Uani 1 1 d . . . . .
H37 H 0.6927 -0.3570 0.7434 0.067 Uiso 1 1 calc R U . . .
C38 C 0.8444(3) -0.3251(3) 0.80326(19) 0.0562(7) Uani 1 1 d . . . . .
H38 H 0.9176 -0.3916 0.7872 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6221(3) 0.1796(3) 0.81216(18) 0.0519(7) Uani 1 1 d . . . . .
H25 H 0.7097 0.1295 0.7964 0.062 Uiso 1 1 calc R U . . .
C40 C 0.7617(3) -0.1491(3) 0.87788(17) 0.0499(6) Uani 1 1 d . . . . .
H40 H 0.7802 -0.0985 0.9126 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1353(3) 0.7764(3) 0.39083(18) 0.0519(6) Uani 1 1 d . . . . .
H13 H 0.1967 0.7779 0.4306 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0190(3) 0.6545(3) 0.32954(18) 0.0509(6) Uani 1 1 d . . . . .
H9 H 0.0010 0.5731 0.3274 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3792(3) 0.0876(3) 0.57764(18) 0.0544(7) Uani 1 1 d . . . . .
H3 H 0.4090 -0.0065 0.5869 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1722(3) -0.3488(3) 1.0307(2) 0.0563(7) Uani 1 1 d . . . . .
H31 H 0.1276 -0.4199 1.0567 0.068 Uiso 1 1 calc R U . . .
C39 C 0.8705(3) -0.2486(3) 0.8533(2) 0.0584(7) Uani 1 1 d . . . . .
H39 H 0.9616 -0.2631 0.8710 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4232(4) 0.1497(3) 0.63376(19) 0.0580(7) Uani 1 1 d . . . . .
H4 H 0.4813 0.0959 0.6793 0.070 Uiso 1 1 calc R U . . .
C30 C 0.0946(3) -0.2168(3) 1.0078(2) 0.0553(7) Uani 1 1 d . . . . .
H30 H -0.0030 -0.1978 1.0195 0.066 Uiso 1 1 calc R U . . .
C1 C 0.2375(4) 0.0988(3) 0.4530(2) 0.0598(8) Uani 1 1 d . . . . .
H1A H 0.2803 0.0028 0.4666 0.090 Uiso 1 1 calc R U . . .
H1B H 0.2593 0.1406 0.3920 0.090 Uiso 1 1 calc R U . . .
H1C H 0.1367 0.1124 0.4637 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5968(3) 0.3154(3) 0.7959(2) 0.0596(7) Uani 1 1 d . . . . .
H24 H 0.6682 0.3595 0.7687 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3168(3) -0.3754(3) 1.0149(2) 0.0592(7) Uani 1 1 d . . . . .
H32 H 0.3699 -0.4649 1.0308 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0712(4) 0.8965(3) 0.3329(2) 0.0622(8) Uani 1 1 d . . . . .
H12 H 0.0898 0.9782 0.3340 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2136(3) 0.4101(3) 0.8826(2) 0.0611(8) Uani 1 1 d . . . . .
H21A H 0.2101 0.5061 0.8641 0.092 Uiso 1 1 calc R U . . .
H21B H 0.1950 0.3823 0.9454 0.092 Uiso 1 1 calc R U . . .
H21C H 0.1434 0.3916 0.8536 0.092 Uiso 1 1 calc R U . . .
C11 C -0.0192(4) 0.8973(3) 0.2737(2) 0.0633(8) Uani 1 1 d . . . . .
H11 H -0.0630 0.9788 0.2353 0.076 Uiso 1 1 calc R U . . .
C10 C -0.0445(3) 0.7753(3) 0.2719(2) 0.0638(8) Uani 1 1 d . . . . .
H10 H -0.1049 0.7745 0.2314 0.077 Uiso 1 1 calc R U . . .


_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
N1 C5 1.377(3) . ?
N1 C14 1.378(3) . ?
N1 C6 1.392(3) . ?
N3 C25 1.377(3) . ?
N3 C34 1.388(3) . ?
N3 C26 1.392(3) . ?
N2 C6 1.325(3) . ?
N2 C7 1.371(3) . ?
N4 C26 1.326(3) . ?
N4 C27 1.372(3) . ?
C28 C33 1.383(3) . ?
C28 C29 1.393(3) . ?
C28 C27 1.473(3) . ?
C15 C20 1.388(3) . ?
C15 C16 1.389(3) . ?
C15 C14 1.473(3) . ?
C35 C40 1.382(3) . ?
C35 C36 1.392(3) . ?
C35 C34 1.467(3) . ?
C6 C2 1.417(3) . ?
C34 C27 1.385(3) . ?
C14 C7 1.385(3) . ?
C20 C19 1.382(3) . ?
C20 H20 0.9300 . ?
C7 C8 1.474(3) . ?
C8 C9 1.381(4) . ?
C8 C13 1.391(3) . ?
C26 C22 1.408(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9300 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C22 C23 1.357(4) . ?
C22 C21 1.499(4) . ?
C2 C3 1.361(4) . ?
C2 C1 1.495(4) . ?
C19 C18 1.366(4) . ?
C19 H19 0.9300 . ?
C33 C32 1.381(4) . ?
C33 H33 0.9300 . ?
C5 C4 1.343(4) . ?
C5 H5 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9300 . ?
C23 C24 1.405(4) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C37 C38 1.369(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(4) . ?
C38 H38 0.9300 . ?
C25 C24 1.339(4) . ?
C25 H25 0.9300 . ?
C40 C39 1.392(4) . ?
C40 H40 0.9300 . ?
C13 C12 1.379(4) . ?
C13 H13 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9300 . ?
C31 C30 1.370(4) . ?
C31 C32 1.374(4) . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C12 C11 1.365(5) . ?
C12 H12 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 C10 1.379(5) . ?
C11 H11 0.9300 . ?
C10 H10 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
C5 N1 C14 130.3(2) . . ?
C5 N1 C6 122.13(19) . . ?
C14 N1 C6 107.57(18) . . ?
C25 N3 C34 131.1(2) . . ?
C25 N3 C26 121.4(2) . . ?
C34 N3 C26 107.45(18) . . ?
C6 N2 C7 105.66(19) . . ?
C26 N4 C27 105.70(19) . . ?
C33 C28 C29 117.9(2) . . ?
C33 C28 C27 123.1(2) . . ?
C29 C28 C27 118.9(2) . . ?
C20 C15 C16 118.8(2) . . ?
C20 C15 C14 119.5(2) . . ?
C16 C15 C14 121.7(2) . . ?
C40 C35 C36 118.2(2) . . ?
C40 C35 C34 122.3(2) . . ?
C36 C35 C34 119.6(2) . . ?
N2 C6 N1 110.67(18) . . ?
N2 C6 C2 130.1(2) . . ?
N1 C6 C2 119.2(2) . . ?
C27 C34 N3 104.42(19) . . ?
C27 C34 C35 133.4(2) . . ?
N3 C34 C35 122.0(2) . . ?
N1 C14 C7 104.65(18) . . ?
N1 C14 C15 121.59(19) . . ?
C7 C14 C15 133.5(2) . . ?
N4 C27 C34 111.6(2) . . ?
N4 C27 C28 118.9(2) . . ?
C34 C27 C28 129.4(2) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N2 C7 C14 111.4(2) . . ?
N2 C7 C8 120.4(2) . . ?
C14 C7 C8 128.1(2) . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C13 C8 C7 121.9(2) . . ?
N4 C26 N3 110.8(2) . . ?
N4 C26 C22 129.5(2) . . ?
N3 C26 C22 119.7(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C23 C22 C26 117.9(2) . . ?
C23 C22 C21 123.5(2) . . ?
C26 C22 C21 118.6(2) . . ?
C3 C2 C6 117.4(2) . . ?
C3 C2 C1 123.2(2) . . ?
C6 C2 C1 119.4(2) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C32 C33 C28 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C4 C5 N1 118.3(2) . . ?
C4 C5 H5 120.8 . . ?
N1 C5 H5 120.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C24 C25 N3 118.5(3) . . ?
C24 C25 H25 120.8 . . ?
N3 C25 H25 120.8 . . ?
C35 C40 C39 120.3(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.113

