# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mjl17070_0m
_database_code_depnum_ccdc_archive 'CCDC 1849804'
_audit_update_record             
;
2018-06-16 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 N2 O'
_chemical_formula_sum            'C43 H38 N2 O'
_chemical_formula_weight         598.75
_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 0.0150 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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   8.7773(4)
_cell_length_b                   16.6542(8)
_cell_length_c                   21.9525(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3209.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    173
_cell_measurement_theta_max      60.800
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1091 before and 0.0637 after correction. The Ratio of minimum to maximum transmission is 0.8722. 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    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35258
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.734
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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                   ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6734
_reflns_number_total             7382
_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         0.185
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2683 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.030
_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)+(0.0394P)²+0.3721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0850
_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:
 C1(H1A), C2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.63948(18) 0.40159(7) 0.29481(6) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.61755(19) 0.66532(9) 0.37217(8) 0.0233(3) Uani 1 1 d . . . . .
H1 H 0.596660 0.679663 0.334504 0.028 Uiso 1 1 calc R . . . .
N2 N 0.34828(17) 0.73913(9) 0.23173(8) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.342139 0.783718 0.210366 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5624(2) 0.56050(10) 0.26797(8) 0.0177(3) Uani 1 1 d . . . . .
H1A H 0.526218 0.512159 0.245145 0.021 Uiso 1 1 calc R . . . .
C2 C 0.6881(2) 0.60398(10) 0.22866(9) 0.0183(4) Uani 1 1 d . . . . .
H2A H 0.754433 0.631514 0.259256 0.022 Uiso 1 1 calc R . . . .
C3 C 0.6072(2) 0.67658(10) 0.19155(8) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.4672(2) 0.68555(10) 0.23135(8) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.4370(2) 0.62194(10) 0.26820(8) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.2900(2) 0.63485(10) 0.29504(8) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.1956(2) 0.59290(12) 0.33555(9) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.225777 0.542275 0.351422 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0581(2) 0.62653(14) 0.35190(10) 0.0315(5) Uani 1 1 d . . . . .
H8 H -0.007528 0.597916 0.378600 0.038 Uiso 1 1 calc R . . . .
C9 C 0.0127(2) 0.70199(13) 0.33007(10) 0.0318(5) Uani 1 1 d . . . . .
H9 H -0.081374 0.724198 0.343257 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1025(2) 0.74453(12) 0.28977(9) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.071417 0.795479 0.274787 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2402(2) 0.71023(11) 0.27176(9) 0.0209(4) Uani 1 1 d . . . . .
C12 C 0.6173(2) 0.53370(10) 0.33082(8) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.6489(2) 0.44911(11) 0.33818(9) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.6974(2) 0.41836(11) 0.39992(9) 0.0245(4) Uani 1 1 d . . . . .
H14A H 0.809877 0.420722 0.402775 0.029 Uiso 1 1 calc R . . . .
H14B H 0.666647 0.361389 0.403738 0.029 Uiso 1 1 calc R . . . .
C15 C 0.6289(2) 0.46577(11) 0.45275(9) 0.0223(4) Uani 1 1 d . . . . .
C16 C 0.6727(2) 0.55397(11) 0.44300(9) 0.0230(4) Uani 1 1 d . . . . .
H16A H 0.617727 0.587438 0.473108 0.028 Uiso 1 1 calc R . . . .
H16B H 0.783199 0.560312 0.450615 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6367(2) 0.58433(10) 0.37958(9) 0.0192(4) Uani 1 1 d . . . . .
C18 C 0.4557(2) 0.45547(13) 0.45450(11) 0.0324(5) Uani 1 1 d . . . . .
H18A H 0.430811 0.399319 0.463382 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.412528 0.470462 0.414926 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.412839 0.490047 0.486296 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.6949(3) 0.43553(13) 0.51294(9) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.675972 0.377757 0.516753 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.646084 0.463833 0.546875 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.804846 0.445620 0.513799 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.6249(2) 0.73017(10) 0.41340(9) 0.0221(4) Uani 1 1 d . . . . .
C21 C 0.5242(2) 0.79358(11) 0.40334(10) 0.0280(4) Uani 1 1 d . . . . .
H21 H 0.451709 0.790357 0.371288 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5295(3) 0.86127(12) 0.44003(10) 0.0346(5) Uani 1 1 d . . . . .
H22 H 0.462224 0.904778 0.432342 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6318(3) 0.86599(12) 0.48758(10) 0.0379(5) Uani 1 1 d . . . . .
H23 H 0.633150 0.911851 0.513304 0.045 Uiso 1 1 calc R . . . .
C24 C 0.7317(3) 0.80369(13) 0.49745(11) 0.0388(5) Uani 1 1 d . . . . .
H24 H 0.802072 0.806757 0.530265 0.047 Uiso 1 1 calc R . . . .
C25 C 0.7312(3) 0.73640(12) 0.46009(10) 0.0325(5) Uani 1 1 d . . . . .
H25 H 0.803326 0.694707 0.466434 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7954(2) 0.54852(11) 0.19447(8) 0.0215(4) Uani 1 1 d . . . . .
C27 C 0.9507(2) 0.56719(12) 0.19274(10) 0.0286(4) Uani 1 1 d . . . . .
H27 H 0.985908 0.614706 0.212104 0.034 Uiso 1 1 calc R . . . .
C28 C 1.0544(3) 0.51759(15) 0.16326(11) 0.0381(5) Uani 1 1 d . . . . .
H28 H 1.158934 0.532264 0.161756 0.046 Uiso 1 1 calc R . . . .
C29 C 1.0068(3) 0.44726(15) 0.13619(10) 0.0386(6) Uani 1 1 d . . . . .
H29 H 1.077995 0.413275 0.116237 0.046 Uiso 1 1 calc R . . . .
C30 C 0.8542(3) 0.42673(13) 0.13839(10) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.820485 0.378128 0.120181 0.041 Uiso 1 1 calc R . . . .
C31 C 0.7501(2) 0.47678(11) 0.16708(9) 0.0260(4) Uani 1 1 d . . . . .
H31 H 0.645610 0.461878 0.168087 0.031 Uiso 1 1 calc R . . . .
C32 C 0.5450(2) 0.65869(11) 0.12712(9) 0.0204(4) Uani 1 1 d . . . . .
C33 C 0.5545(2) 0.71446(12) 0.08004(9) 0.0279(4) Uani 1 1 d . . . . .
H33 H 0.611826 0.762249 0.085848 0.034 Uiso 1 1 calc R . . . .
C34 C 0.4816(3) 0.70148(13) 0.02458(10) 0.0340(5) Uani 1 1 d . . . . .
H34 H 0.490443 0.740216 -0.006993 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3969(3) 0.63316(14) 0.01505(10) 0.0341(5) Uani 1 1 d . . . . .
H35 H 0.347523 0.624365 -0.022879 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3847(2) 0.57727(13) 0.06167(10) 0.0311(5) Uani 1 1 d . . . . .
H36 H 0.326035 0.529975 0.055740 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4576(2) 0.59006(12) 0.11693(9) 0.0250(4) Uani 1 1 d . . . . .
H37 H 0.447822 0.551285 0.148426 0.030 Uiso 1 1 calc R . . . .
C38 C 0.7153(2) 0.74867(10) 0.19086(9) 0.0208(4) Uani 1 1 d . . . . .
C39 C 0.6904(2) 0.81610(11) 0.22701(10) 0.0270(4) Uani 1 1 d . . . . .
H39 H 0.604840 0.817631 0.253508 0.032 Uiso 1 1 calc R . . . .
C40 C 0.7892(3) 0.88113(12) 0.22475(11) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.769892 0.927003 0.249279 0.040 Uiso 1 1 calc R . . . .
C41 C 0.9155(3) 0.87976(13) 0.18714(11) 0.0361(5) Uani 1 1 d . . . . .
H41 H 0.982415 0.924563 0.185508 0.043 Uiso 1 1 calc R . . . .
C42 C 0.9435(3) 0.81272(13) 0.15203(10) 0.0335(5) Uani 1 1 d . . . . .
H42 H 1.031420 0.810757 0.126831 0.040 Uiso 1 1 calc R . . . .
C43 C 0.8437(2) 0.74804(12) 0.15334(9) 0.0261(4) Uani 1 1 d . . . . .
H43 H 0.863047 0.702651 0.128305 0.031 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
O1 C13 1.241(2) . ?
N1 H1 0.8800 . ?
N1 C17 1.369(2) . ?
N1 C20 1.411(2) . ?
N2 H2 0.8800 . ?
N2 C4 1.373(2) . ?
N2 C11 1.380(2) . ?
C1 H1A 1.0000 . ?
C1 C2 1.577(2) . ?
C1 C5 1.503(2) . ?
C1 C12 1.528(2) . ?
C2 H2A 1.0000 . ?
C2 C3 1.622(2) . ?
C2 C26 1.518(3) . ?
C3 C4 1.515(3) . ?
C3 C32 1.545(3) . ?
C3 C38 1.530(2) . ?
C4 C5 1.359(2) . ?
C5 C6 1.434(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.424(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C12 C13 1.445(2) . ?
C12 C17 1.373(2) . ?
C13 C14 1.510(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 C16 1.533(3) . ?
C15 C18 1.530(3) . ?
C15 C19 1.528(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.395(3) . ?
C20 C25 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(3) . ?
C32 C37 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(3) . ?
C38 C43 1.396(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(3) . ?
C43 H43 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
C17 N1 H1 113.9 . . ?
C17 N1 C20 132.26(17) . . ?
C20 N1 H1 113.9 . . ?
C4 N2 H2 126.3 . . ?
C4 N2 C11 107.45(15) . . ?
C11 N2 H2 126.3 . . ?
C2 C1 H1A 108.5 . . ?
C5 C1 H1A 108.5 . . ?
C5 C1 C2 101.64(13) . . ?
C5 C1 C12 115.28(15) . . ?
C12 C1 H1A 108.5 . . ?
C12 C1 C2 114.03(14) . . ?
C1 C2 H2A 104.5 . . ?
C1 C2 C3 108.10(14) . . ?
C3 C2 H2A 104.5 . . ?
C26 C2 C1 115.18(14) . . ?
C26 C2 H2A 104.5 . . ?
C26 C2 C3 118.50(15) . . ?
C4 C3 C2 97.99(13) . . ?
C4 C3 C32 105.08(15) . . ?
C4 C3 C38 115.54(15) . . ?
C32 C3 C2 118.08(14) . . ?
C38 C3 C2 108.58(14) . . ?
C38 C3 C32 111.18(15) . . ?
N2 C4 C3 133.16(16) . . ?
C5 C4 N2 110.77(16) . . ?
C5 C4 C3 115.12(15) . . ?
C4 C5 C1 112.71(15) . . ?
C4 C5 C6 107.63(15) . . ?
C6 C5 C1 139.65(16) . . ?
C7 C6 C5 135.85(17) . . ?
C7 C6 C11 119.02(17) . . ?
C11 C6 C5 105.13(16) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.71(19) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.10(19) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.80(18) . . ?
C11 C10 H10 121.1 . . ?
N2 C11 C6 108.94(16) . . ?
N2 C11 C10 129.34(17) . . ?
C10 C11 C6 121.72(18) . . ?
C13 C12 C1 116.50(16) . . ?
C17 C12 C1 124.29(15) . . ?
C17 C12 C13 119.20(17) . . ?
O1 C13 C12 121.55(17) . . ?
O1 C13 C14 119.42(16) . . ?
C12 C13 C14 119.01(16) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C13 C14 C15 113.30(15) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 C16 106.91(15) . . ?
C14 C15 C18 110.63(17) . . ?
C14 C15 C19 109.71(15) . . ?
C18 C15 C16 111.08(16) . . ?
C19 C15 C16 109.97(17) . . ?
C19 C15 C18 108.53(17) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.31(16) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
N1 C17 C12 119.82(17) . . ?
N1 C17 C16 117.62(16) . . ?
C12 C17 C16 122.51(16) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 116.66(17) . . ?
C25 C20 N1 124.15(17) . . ?
C25 C20 C21 119.06(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.13(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.88(19) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C2 118.87(17) . . ?
C31 C26 C2 123.85(17) . . ?
C31 C26 C27 117.18(18) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C3 122.00(16) . . ?
C33 C32 C37 117.43(18) . . ?
C37 C32 C3 119.95(16) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.20(19) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.40(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.31(19) . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C3 122.00(17) . . ?
C39 C38 C43 117.98(17) . . ?
C43 C38 C3 120.02(16) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.34(19) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.05(19) . . ?
C42 C43 H43 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
