# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_201110sf_0m
_database_code_depnum_ccdc_archive 'CCDC 2234233'
loop_
_audit_author_name
_audit_author_address
'Feng Shi'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 N2, C6 H14'
_chemical_formula_sum            'C39 H42 N2'
_chemical_formula_weight         538.74
_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 0.0148 0.0070 '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 0.0253 0.0136 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3855(7)
_cell_length_b                   14.3714(11)
_cell_length_c                   23.0972(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3115.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.87
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1092 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8583. 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    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32572
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.973
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5743
_reflns_number_total             5870
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.282
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+0.8809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C39(H39A,H39B,
 H39C)
;
_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
N1 N 0.4740(2) 0.38711(13) 0.20661(8) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.5789(2) 0.47644(14) 0.30969(8) 0.0342(4) Uani 1 1 d . . . . .
H2 H 0.617670 0.501008 0.278556 0.041 Uiso 1 1 calc R . . . .
C1 C 0.5004(3) 0.33104(15) 0.25863(9) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.6477(3) 0.28963(17) 0.24166(10) 0.0316(5) Uani 1 1 d . . . . .
H2A H 0.725521 0.332292 0.253168 0.038 Uiso 1 1 calc R . . . .
H2B H 0.662736 0.228849 0.260888 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6442(2) 0.27766(16) 0.17485(10) 0.0297(5) Uani 1 1 d . . . . .
H3 H 0.599086 0.216598 0.165082 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5452(2) 0.35516(16) 0.15793(10) 0.0287(5) Uani 1 1 d . . . . .
C5 C 0.3802(2) 0.45626(15) 0.19078(10) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.2855(3) 0.50898(17) 0.22347(11) 0.0346(5) Uani 1 1 d . . . . .
H6 H 0.274571 0.499244 0.263913 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2076(3) 0.57649(17) 0.19435(14) 0.0417(6) Uani 1 1 d . . . . .
H7 H 0.142396 0.614057 0.215392 0.050 Uiso 1 1 calc R . . . .
C8 C 0.2230(3) 0.59044(19) 0.13496(14) 0.0473(7) Uani 1 1 d . . . . .
H8 H 0.168379 0.637525 0.116485 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3153(3) 0.53758(18) 0.10254(12) 0.0416(6) Uani 1 1 d . . . . .
H9 H 0.324131 0.547701 0.062057 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3962(3) 0.46844(16) 0.13007(10) 0.0313(5) Uani 1 1 d . . . . .
C11 C 0.5020(3) 0.40269(16) 0.11020(10) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.5511(3) 0.3893(2) 0.04912(11) 0.0483(7) Uani 1 1 d . . . . .
H12A H 0.596675 0.446476 0.035305 0.073 Uiso 1 1 calc GR . . . .
H12B H 0.469050 0.374709 0.024480 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.619614 0.337908 0.047571 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.5086(3) 0.39162(16) 0.31196(9) 0.0307(5) Uani 1 1 d . . . . .
C14 C 0.4636(3) 0.37606(18) 0.36696(10) 0.0364(5) Uani 1 1 d . . . . .
H14 H 0.412248 0.323222 0.380217 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5076(3) 0.45378(18) 0.40137(10) 0.0374(5) Uani 1 1 d . . . . .
C16 C 0.4957(4) 0.4773(2) 0.46002(11) 0.0488(7) Uani 1 1 d . . . . .
H16 H 0.449367 0.436603 0.486401 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5524(4) 0.5604(2) 0.47881(12) 0.0535(8) Uani 1 1 d . . . . .
H17 H 0.545223 0.576453 0.518604 0.064 Uiso 1 1 calc R . . . .
C18 C 0.6200(3) 0.6214(2) 0.44095(13) 0.0503(7) Uani 1 1 d . . . . .
H18 H 0.656568 0.678568 0.455296 0.060 Uiso 1 1 calc R . . . .
C19 C 0.6348(3) 0.60052(19) 0.38294(12) 0.0434(6) Uani 1 1 d . . . . .
H19 H 0.681422 0.641815 0.357022 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5782(3) 0.51610(17) 0.36408(10) 0.0346(5) Uani 1 1 d . . . . .
C21 C 0.3875(2) 0.25457(16) 0.26681(9) 0.0293(5) Uani 1 1 d . . . . .
C22 C 0.2549(3) 0.26021(18) 0.24062(11) 0.0370(5) Uani 1 1 d . . . . .
H22 H 0.233413 0.312077 0.216667 0.044 Uiso 1 1 calc R . . . .
C23 C 0.1530(3) 0.19151(19) 0.24875(12) 0.0428(6) Uani 1 1 d . . . . .
H23 H 0.062821 0.196577 0.230372 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1828(3) 0.11534(19) 0.28371(12) 0.0412(6) Uani 1 1 d . . . . .
H24 H 0.113075 0.068345 0.289602 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3150(3) 0.10861(17) 0.30988(11) 0.0379(5) Uani 1 1 d . . . . .
H25 H 0.336023 0.056454 0.333651 0.045 Uiso 1 1 calc R . . . .
C26 C 0.4171(3) 0.17714(16) 0.30180(10) 0.0336(5) Uani 1 1 d . . . . .
H26 H 0.507424 0.171629 0.320036 0.040 Uiso 1 1 calc R . . . .
C27 C 0.7928(3) 0.28183(17) 0.14824(10) 0.0335(5) Uani 1 1 d . . . . .
C28 C 0.8726(3) 0.36406(19) 0.15501(12) 0.0407(6) Uani 1 1 d . . . . .
H28 H 0.830659 0.415781 0.174131 0.049 Uiso 1 1 calc R . . . .
C29 C 1.0106(3) 0.37135(19) 0.13450(11) 0.0427(6) Uani 1 1 d . . . . .
H29 H 1.063301 0.427185 0.139697 0.051 Uiso 1 1 calc R . . . .
C30 C 1.0706(3) 0.2963(2) 0.10639(11) 0.0423(6) Uani 1 1 d . . . . .
H30 H 1.165393 0.300513 0.092204 0.051 Uiso 1 1 calc R . . . .
C31 C 0.9949(3) 0.2155(2) 0.09867(10) 0.0402(6) Uani 1 1 d . . . . .
H31 H 1.038232 0.164602 0.079246 0.048 Uiso 1 1 calc R . . . .
C32 C 0.8537(3) 0.20685(18) 0.11908(11) 0.0368(5) Uani 1 1 d . . . . .
C33 C 0.7731(3) 0.1189(2) 0.10848(14) 0.0508(7) Uani 1 1 d . . . . .
H33A H 0.688127 0.132458 0.085336 0.076 Uiso 1 1 calc GR . . . .
H33B H 0.744489 0.091672 0.145603 0.076 Uiso 1 1 calc GR . . . .
H33C H 0.833908 0.074809 0.087548 0.076 Uiso 1 1 calc GR . . . .
C34 C 0.1926(5) 0.2219(4) 0.4442(2) 0.0939(15) Uani 1 1 d . . . . .
H34A H 0.189117 0.207578 0.402697 0.141 Uiso 1 1 calc GR . . . .
H34B H 0.222785 0.286621 0.449544 0.141 Uiso 1 1 calc GR . . . .
H34C H 0.097779 0.213201 0.461100 0.141 Uiso 1 1 calc GR . . . .
C35 C 0.2983(5) 0.1572(3) 0.47387(19) 0.0779(11) Uani 1 1 d . . . . .
H35A H 0.266294 0.092030 0.469120 0.093 Uiso 1 1 calc R . . . .
H35B H 0.392630 0.163419 0.455071 0.093 Uiso 1 1 calc R . . . .
C36 C 0.3122(5) 0.1784(3) 0.53609(18) 0.0709(10) Uani 1 1 d . . . . .
H36A H 0.215315 0.181617 0.552933 0.085 Uiso 1 1 calc R . . . .
H36B H 0.355379 0.240914 0.539970 0.085 Uiso 1 1 calc R . . . .
C37 C 0.3982(4) 0.1117(3) 0.57142(16) 0.0685(9) Uani 1 1 d . . . . .
H37A H 0.495452 0.107751 0.554992 0.082 Uiso 1 1 calc R . . . .
H37B H 0.354634 0.049081 0.568716 0.082 Uiso 1 1 calc R . . . .
C38 C 0.4086(5) 0.1392(3) 0.63447(18) 0.0745(10) Uani 1 1 d . . . . .
H38A H 0.455389 0.200752 0.636976 0.089 Uiso 1 1 calc R . . . .
H38B H 0.310945 0.145923 0.650149 0.089 Uiso 1 1 calc R . . . .
C39 C 0.4894(6) 0.0717(4) 0.67202(19) 0.0898(13) Uani 1 1 d . . . . .
H39A H 0.587671 0.066551 0.658084 0.135 Uiso 1 1 calc GR . . . .
H39B H 0.443453 0.010494 0.670323 0.135 Uiso 1 1 calc GR . . . .
H39C H 0.489543 0.094081 0.712096 0.135 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
N1 C1 1.468(3) . ?
N1 C4 1.386(3) . ?
N1 C5 1.377(3) . ?
N2 H2 0.8800 . ?
N2 C13 1.387(3) . ?
N2 C20 1.379(3) . ?
C1 C2 1.556(3) . ?
C1 C13 1.510(3) . ?
C1 C21 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.553(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.502(3) . ?
C3 C27 1.525(3) . ?
C4 C11 1.359(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.421(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(3) . ?
C10 C11 1.445(4) . ?
C11 C12 1.496(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.357(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.432(4) . ?
C15 C16 1.401(3) . ?
C15 C20 1.408(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C21 C22 1.386(3) . ?
C21 C26 1.403(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(4) . ?
C27 C32 1.393(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(4) . ?
C32 C33 1.493(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.523(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.475(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C4 N1 C1 113.65(18) . . ?
C5 N1 C1 136.15(19) . . ?
C5 N1 C4 109.38(18) . . ?
C13 N2 H2 125.5 . . ?
C20 N2 H2 125.5 . . ?
C20 N2 C13 109.1(2) . . ?
N1 C1 C2 98.83(17) . . ?
N1 C1 C13 111.09(18) . . ?
N1 C1 C21 112.14(18) . . ?
C13 C1 C2 112.38(19) . . ?
C13 C1 C21 110.30(18) . . ?
C21 C1 C2 111.69(19) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 C1 105.89(18) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C2 C3 H3 109.3 . . ?
C4 C3 C2 100.93(18) . . ?
C4 C3 H3 109.3 . . ?
C4 C3 C27 115.57(19) . . ?
C27 C3 C2 112.11(19) . . ?
C27 C3 H3 109.3 . . ?
N1 C4 C3 109.43(18) . . ?
C11 C4 N1 110.4(2) . . ?
C11 C4 C3 140.2(2) . . ?
N1 C5 C6 131.1(2) . . ?
N1 C5 C10 106.4(2) . . ?
C6 C5 C10 122.5(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 117.0(2) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C11 107.8(2) . . ?
C9 C10 C5 118.5(2) . . ?
C9 C10 C11 133.7(2) . . ?
C4 C11 C10 106.0(2) . . ?
C4 C11 C12 127.5(2) . . ?
C10 C11 C12 126.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C1 120.0(2) . . ?
C14 C13 N2 109.2(2) . . ?
C14 C13 C1 130.7(2) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.5(2) . . ?
C15 C14 H14 126.2 . . ?
C16 C15 C14 134.6(3) . . ?
C16 C15 C20 118.4(3) . . ?
C20 C15 C14 107.0(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 121.5 . . ?
C18 C19 C20 117.0(3) . . ?
C20 C19 H19 121.5 . . ?
N2 C20 C15 107.2(2) . . ?
N2 C20 C19 130.0(2) . . ?
C19 C20 C15 122.8(2) . . ?
C22 C21 C1 121.5(2) . . ?
C22 C21 C26 118.4(2) . . ?
C26 C21 C1 120.1(2) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C3 118.3(2) . . ?
C32 C27 C3 122.7(2) . . ?
C32 C27 C28 119.0(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 118.6(2) . . ?
C27 C32 C33 121.7(2) . . ?
C31 C32 C33 119.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 111.8(4) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 108.2 . . ?
C35 C36 H36B 108.2 . . ?
C35 C36 C37 116.6(3) . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C36 C37 C38 113.1(3) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.8(4) . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
