# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_091809093_0m
_database_code_depnum_ccdc_archive 'CCDC 2032797'
loop_
_audit_author_name
_audit_author_address
'shanshan Li' 'Wuyi University'
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_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 0.0033 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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.1019(5)
_cell_length_b                   24.438(2)
_cell_length_c                   10.8818(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.537(3)
_cell_angle_gamma                90
_cell_volume                     1577.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1321 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.6936. 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    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1908
_reflns_number_total             3236
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.172
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044
_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     210
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.042
_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)+(0.0523P)²+0.5850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C4(H4), C8(H8), C18(H18), C15(H15), C3(H3), C17(H17)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), 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
O2 O 0.7502(3) 0.24100(7) 0.13893(14) 0.0519(5) Uani 1 1 d . . . . .
O3 O 1.0340(3) 0.27491(8) 0.06700(16) 0.0630(5) Uani 1 1 d . . . . .
O1 O 0.5043(3) 0.06682(7) 0.51445(18) 0.0663(5) Uani 1 1 d . . . . .
O4 O 0.4365(3) 0.33923(8) 0.34896(19) 0.0726(6) Uani 1 1 d . . . . .
C5 C 0.5801(4) 0.20336(10) 0.2999(2) 0.0428(6) Uani 1 1 d . . . . .
C13 C 0.7700(4) 0.37677(9) 0.4731(2) 0.0430(6) Uani 1 1 d . . . . .
C9 C 0.7699(4) 0.29712(9) 0.3180(2) 0.0420(6) Uani 1 1 d . . . . .
H9 H 0.879508 0.277923 0.384196 0.050 Uiso 1 1 calc R . . . .
C14 C 1.0003(4) 0.37208(10) 0.5266(2) 0.0482(6) Uani 1 1 d . . . . .
H14 H 1.080817 0.342936 0.504103 0.058 Uiso 1 1 calc R . . . .
C2 C 0.5163(4) 0.11274(10) 0.4438(2) 0.0469(6) Uani 1 1 d . . . . .
C10 C 0.8954(4) 0.32425(10) 0.2275(2) 0.0484(6) Uani 1 1 d . . . . .
H10A H 0.812673 0.355527 0.185346 0.058 Uiso 1 1 calc R . . . .
H10B H 1.044974 0.335946 0.271771 0.058 Uiso 1 1 calc R . . . .
C6 C 0.4075(4) 0.20173(10) 0.3629(2) 0.0512(6) Uani 1 1 d . . . . .
H6 H 0.310802 0.231547 0.356469 0.061 Uiso 1 1 calc R . . . .
C12 C 0.6416(4) 0.33753(10) 0.3797(2) 0.0468(6) Uani 1 1 d . . . . .
C4 C 0.7184(4) 0.15797(10) 0.3083(2) 0.0499(6) Uani 1 1 d . . . . .
H4 H 0.834305 0.157671 0.266027 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6222(4) 0.25444(10) 0.2326(2) 0.0458(6) Uani 1 1 d . . . . .
H7 H 0.478028 0.271072 0.190553 0.055 Uiso 1 1 calc R . . . .
C11 C 0.9069(4) 0.27954(11) 0.1359(2) 0.0491(6) Uani 1 1 d . . . . .
C8 C 0.3740(4) 0.15707(10) 0.4351(2) 0.0519(6) Uani 1 1 d . . . . .
H8 H 0.257530 0.157078 0.477049 0.062 Uiso 1 1 calc R . . . .
C18 C 0.6560(4) 0.42094(10) 0.5092(2) 0.0535(7) Uani 1 1 d . . . . .
H18 H 0.501829 0.424602 0.475730 0.064 Uiso 1 1 calc R . . . .
C15 C 1.1097(4) 0.41037(11) 0.6128(2) 0.0545(7) Uani 1 1 d . . . . .
H15 H 1.262556 0.406015 0.649189 0.065 Uiso 1 1 calc R . . . .
C16 C 0.9972(5) 0.45500(11) 0.6460(2) 0.0551(7) Uani 1 1 d . . . . .
C3 C 0.6856(4) 0.11311(11) 0.3791(2) 0.0545(7) Uani 1 1 d . . . . .
H3 H 0.778876 0.082741 0.383159 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7672(5) 0.45929(11) 0.5935(3) 0.0607(7) Uani 1 1 d . . . . .
H17 H 0.687186 0.488590 0.615731 0.073 Uiso 1 1 calc R . . . .
C1 C 0.3289(5) 0.06352(13) 0.5795(3) 0.0729(8) Uani 1 1 d . . . . .
H1A H 0.185841 0.066802 0.520142 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.345247 0.092599 0.640291 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.336749 0.028934 0.622130 0.109 Uiso 1 1 calc GR . . . .
C19 C 1.1192(6) 0.49796(12) 0.7370(3) 0.0787(9) Uani 1 1 d . . . . .
H19A H 1.249383 0.481894 0.792113 0.118 Uiso 1 1 calc GR . . . .
H19B H 1.020048 0.511870 0.786328 0.118 Uiso 1 1 calc GR . . . .
H19C H 1.165554 0.527348 0.690302 0.118 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
O2 C7 1.459(3) . ?
O2 C11 1.348(3) . ?
O3 C11 1.204(3) . ?
O1 C2 1.372(3) . ?
O1 C1 1.417(3) . ?
O4 C12 1.218(3) . ?
C5 C6 1.385(3) . ?
C5 C4 1.383(3) . ?
C5 C7 1.500(3) . ?
C13 C14 1.394(3) . ?
C13 C12 1.481(3) . ?
C13 C18 1.390(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.533(3) . ?
C9 C12 1.512(3) . ?
C9 C7 1.540(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C2 C8 1.378(3) . ?
C2 C3 1.379(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.492(3) . ?
C6 H6 0.9300 . ?
C6 C8 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(3) . ?
C7 H7 0.9800 . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 C17 1.390(4) . ?
C16 C19 1.514(4) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
C11 O2 C7 111.00(18) . . ?
C2 O1 C1 118.2(2) . . ?
C6 C5 C7 120.2(2) . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C7 121.9(2) . . ?
C14 C13 C12 123.6(2) . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 C12 118.5(2) . . ?
C10 C9 H9 108.8 . . ?
C10 C9 C7 102.41(18) . . ?
C12 C9 H9 108.8 . . ?
C12 C9 C10 113.03(19) . . ?
C12 C9 C7 114.83(18) . . ?
C7 C9 H9 108.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
O1 C2 C8 124.4(2) . . ?
O1 C2 C3 115.9(2) . . ?
C8 C2 C3 119.7(2) . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 C9 102.77(19) . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C8 122.2(2) . . ?
C8 C6 H6 118.9 . . ?
O4 C12 C13 120.7(2) . . ?
O4 C12 C9 120.4(2) . . ?
C13 C12 C9 118.82(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
O2 C7 C5 109.55(19) . . ?
O2 C7 C9 103.94(17) . . ?
O2 C7 H7 109.6 . . ?
C5 C7 C9 114.33(18) . . ?
C5 C7 H7 109.6 . . ?
C9 C7 H7 109.6 . . ?
O2 C11 C10 110.5(2) . . ?
O3 C11 O2 120.9(2) . . ?
O3 C11 C10 128.5(2) . . ?
C2 C8 C6 118.9(2) . . ?
C2 C8 H8 120.6 . . ?
C6 C8 H8 120.6 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 C19 121.3(3) . . ?
C17 C16 C19 120.8(3) . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_091809064_0m
_database_code_depnum_ccdc_archive 'CCDC 2032798'
loop_
_audit_author_name
_audit_author_address
'shanshan Li' 'Wuyi University'
_audit_update_record             
;
2020-09-19 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-18
_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_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 N O5'
_chemical_formula_sum            'C20 H21 N O5'
_chemical_formula_weight         355.38
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4985(4)
_cell_length_b                   12.0839(5)
_cell_length_c                   15.4535(7)
_cell_angle_alpha                74.6320(10)
_cell_angle_beta                 74.3520(10)
_cell_angle_gamma                84.0530(10)
_cell_volume                     1819.22(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1321 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.6936. 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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21041
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4634
_reflns_number_total             7441
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.007
_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)+(0.0563P)²+0.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30), C10(H10), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C17(H17A,H17B), C38(H38A,H38B), C18(H18A,H18B), C39(H39A,
 H39B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C23(H23), C4(H4), C7(H7), C26(H26), C3(H3), C27(H27)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_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
O8 O 0.61868(15) 0.22978(12) 0.60766(10) 0.0376(4) Uani 1 1 d . . . . .
O4 O 1.04238(15) 0.85897(12) 0.06980(10) 0.0395(4) Uani 1 1 d . . . . .
O9 O 0.45882(13) 0.12338(12) 0.58572(10) 0.0364(4) Uani 1 1 d . . . . .
O10 O 0.44429(14) 0.13552(12) 0.44437(10) 0.0392(4) Uani 1 1 d . . . . .
O7 O 0.62594(15) 0.17067(13) 0.24629(10) 0.0420(4) Uani 1 1 d . . . . .
O2 O 1.18033(15) 0.53972(13) 0.06413(11) 0.0446(4) Uani 1 1 d . . . . .
O3 O 1.20558(14) 0.72612(12) 0.01430(10) 0.0401(4) Uani 1 1 d . . . . .
O5 O 0.86354(16) 0.80124(13) 0.17970(11) 0.0461(4) Uani 1 1 d . . . . .
O6 O 0.78010(16) 0.31360(13) 0.49149(11) 0.0458(4) Uani 1 1 d . . . . .
O1 O 0.97496(18) 0.36441(13) 0.19475(11) 0.0512(4) Uani 1 1 d . . . . .
C32 C 0.5105(2) 0.14721(16) 0.49380(14) 0.0304(5) Uani 1 1 d . . . . .
C31 C 0.6483(2) 0.18723(16) 0.46027(14) 0.0295(5) Uani 1 1 d . . . . .
C28 C 0.6298(2) 0.24410(18) 0.28620(14) 0.0325(5) Uani 1 1 d . . . . .
C12 C 1.1315(2) 0.63455(18) 0.06152(14) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.9584(2) 0.77620(18) 0.12393(14) 0.0341(5) Uani 1 1 d . . . . .
C11 C 0.9932(2) 0.65874(17) 0.11076(14) 0.0316(5) Uani 1 1 d . . . . .
C29 C 0.7103(2) 0.22553(17) 0.35615(14) 0.0322(5) Uani 1 1 d . . . . .
H29 H 0.780327 0.283171 0.339332 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5597(2) 0.35803(18) 0.26459(14) 0.0337(5) Uani 1 1 d . . . . .
C30 C 0.7492(2) 0.11026(17) 0.40510(14) 0.0329(5) Uani 1 1 d . . . . .
H30 H 0.708718 0.045806 0.393725 0.039 Uiso 1 1 calc R . . . .
C5 C 1.0613(2) 0.43953(17) 0.29292(14) 0.0327(5) Uani 1 1 d . . . . .
C33 C 0.6913(2) 0.24750(17) 0.51897(14) 0.0333(5) Uani 1 1 d . . . . .
C34 C 0.5399(2) 0.12879(18) 0.64672(14) 0.0364(5) Uani 1 1 d . . . . .
C24 C 0.5540(2) 0.43898(18) 0.31559(15) 0.0378(5) Uani 1 1 d . . . . .
H24 H 0.599160 0.423486 0.363353 0.045 Uiso 1 1 calc R . . . .
C37 C 0.8867(2) 0.08324(19) 0.41922(15) 0.0380(5) Uani 1 1 d . . . . .
H37A H 0.884300 0.016390 0.472959 0.046 Uiso 1 1 calc R . . . .
H37B H 0.917324 0.149564 0.433535 0.046 Uiso 1 1 calc R . . . .
C10 C 0.8840(2) 0.59023(18) 0.09787(15) 0.0361(5) Uani 1 1 d . . . . .
H10 H 0.919788 0.533963 0.059287 0.043 Uiso 1 1 calc R . . . .
C6 C 1.0588(2) 0.52907(18) 0.33393(15) 0.0386(5) Uani 1 1 d . . . . .
H6 H 1.011414 0.598671 0.314971 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4831(2) 0.54112(19) 0.29693(16) 0.0412(5) Uani 1 1 d . . . . .
H23 H 0.478153 0.595565 0.332299 0.049 Uiso 1 1 calc R . . . .
C9 C 0.9196(2) 0.56077(17) 0.18714(14) 0.0345(5) Uani 1 1 d . . . . .
H9 H 0.851984 0.587485 0.237410 0.041 Uiso 1 1 calc R . . . .
C4 C 1.1330(2) 0.33928(18) 0.31995(16) 0.0401(5) Uani 1 1 d . . . . .
H4 H 1.135767 0.278104 0.291449 0.048 Uiso 1 1 calc R . . . .
C8 C 0.9873(2) 0.44832(18) 0.22090(15) 0.0367(5) Uani 1 1 d . . . . .
C7 C 1.1249(2) 0.51789(19) 0.40220(16) 0.0420(6) Uani 1 1 d . . . . .
H7 H 1.121771 0.579107 0.430717 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4969(2) 0.38319(19) 0.19287(15) 0.0405(5) Uani 1 1 d . . . . .
H26 H 0.502495 0.329196 0.157006 0.049 Uiso 1 1 calc R . . . .
C35 C 0.6283(2) 0.02403(19) 0.66203(16) 0.0422(6) Uani 1 1 d . . . . .
H35A H 0.686415 0.016330 0.602393 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.574344 -0.043962 0.690668 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.682149 0.031068 0.703054 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.7515(2) 0.6435(2) 0.08747(15) 0.0418(6) Uani 1 1 d . . . . .
H17A H 0.714370 0.683984 0.137171 0.050 Uiso 1 1 calc R . . . .
H17B H 0.691072 0.581490 0.096294 0.050 Uiso 1 1 calc R . . . .
C38 C 0.9849(2) 0.05658(19) 0.33352(15) 0.0405(5) Uani 1 1 d . . . . .
H38A H 0.987316 0.124499 0.280613 0.049 Uiso 1 1 calc R . . . .
H38B H 1.074175 0.045023 0.345069 0.049 Uiso 1 1 calc R . . . .
C14 C 1.1432(2) 0.83835(18) -0.00927(15) 0.0393(5) Uani 1 1 d . . . . .
N2 N 0.2807(3) 0.7541(2) 0.19527(16) 0.0694(7) Uani 1 1 d . . . . .
C2 C 1.1955(2) 0.4170(2) 0.42879(15) 0.0414(6) Uani 1 1 d . . . . .
C18 C 0.7553(2) 0.7277(2) -0.00576(15) 0.0433(6) Uani 1 1 d . . . . .
H18A H 0.807879 0.793940 -0.011591 0.052 Uiso 1 1 calc R . . . .
H18B H 0.801460 0.689648 -0.055650 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4186(2) 0.56413(19) 0.22574(16) 0.0411(6) Uani 1 1 d . . . . .
C3 C 1.2004(2) 0.32664(19) 0.38742(16) 0.0436(6) Uani 1 1 d . . . . .
H3 H 1.249250 0.257569 0.405399 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4426(2) 0.1470(2) 0.73375(16) 0.0517(7) Uani 1 1 d . . . . .
H36A H 0.490661 0.152666 0.778572 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.383584 0.082098 0.760581 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.390152 0.218125 0.718697 0.078 Uiso 1 1 calc GR . . . .
N1 N 1.3210(3) 0.3971(2) 0.55529(18) 0.0758(8) Uani 1 1 d . . . . .
C27 C 0.4265(2) 0.4856(2) 0.17306(16) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.383800 0.502136 0.123886 0.053 Uiso 1 1 calc R . . . .
C16 C 1.2477(3) 0.9231(2) -0.02822(19) 0.0560(7) Uani 1 1 d . . . . .
H16A H 1.210959 1.001163 -0.046354 0.084 Uiso 1 1 calc GR . . . .
H16B H 1.322333 0.909151 -0.078560 0.084 Uiso 1 1 calc GR . . . .
H16C H 1.278365 0.914433 0.027846 0.084 Uiso 1 1 calc GR . . . .
C15 C 1.0849(2) 0.8480(2) -0.08981(16) 0.0490(6) Uani 1 1 d . . . . .
H15A H 1.028171 0.782975 -0.076490 0.074 Uiso 1 1 calc GR . . . .
H15B H 1.156382 0.847448 -0.145660 0.074 Uiso 1 1 calc GR . . . .
H15C H 1.032264 0.919939 -0.099844 0.074 Uiso 1 1 calc GR . . . .
C39 C 0.9559(3) -0.0471(2) 0.30565(17) 0.0500(6) Uani 1 1 d . . . . .
H39A H 0.868302 -0.034607 0.291373 0.060 Uiso 1 1 calc R . . . .
H39B H 1.022889 -0.054112 0.248222 0.060 Uiso 1 1 calc R . . . .
C21 C 0.3417(3) 0.6702(2) 0.20825(17) 0.0497(6) Uani 1 1 d . . . . .
C1 C 1.2657(3) 0.4053(2) 0.49954(19) 0.0531(7) Uani 1 1 d . . . . .
C19 C 0.6211(3) 0.7716(3) -0.02017(19) 0.0665(8) Uani 1 1 d . . . . .
H19A H 0.573347 0.808343 0.030148 0.080 Uiso 1 1 calc R . . . .
H19B H 0.569032 0.706208 -0.017098 0.080 Uiso 1 1 calc R . . . .
C20 C 0.6324(3) 0.8577(3) -0.1130(2) 0.0755(9) Uani 1 1 d . . . . .
H20A H 0.686899 0.823826 -0.162496 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.673697 0.926848 -0.113145 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.543993 0.877986 -0.123425 0.113 Uiso 1 1 calc GR . . . .
C40 C 0.9559(4) -0.1578(2) 0.3782(2) 0.0928(13) Uani 1 1 d . . . . .
H40A H 0.935274 -0.220741 0.355762 0.139 Uiso 1 1 calc GR . . . .
H40B H 0.889074 -0.152209 0.435165 0.139 Uiso 1 1 calc GR . . . .
H40C H 1.043385 -0.172671 0.391039 0.139 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
O8 C33 1.349(2) . ?
O8 C34 1.445(2) . ?
O4 C13 1.349(2) . ?
O4 C14 1.444(2) . ?
O9 C32 1.340(2) . ?
O9 C34 1.447(3) . ?
O10 C32 1.205(2) . ?
O7 C28 1.217(2) . ?
O2 C12 1.201(2) . ?
O3 C12 1.344(2) . ?
O3 C14 1.444(3) . ?
O5 C13 1.200(2) . ?
O6 C33 1.203(2) . ?
O1 C8 1.217(2) . ?
C32 C31 1.485(3) . ?
C31 C29 1.526(3) . ?
C31 C30 1.563(3) . ?
C31 C33 1.482(3) . ?
C28 C29 1.503(3) . ?
C28 C25 1.493(3) . ?
C12 C11 1.486(3) . ?
C13 C11 1.481(3) . ?
C11 C10 1.563(3) . ?
C11 C9 1.532(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.473(3) . ?
C25 C24 1.397(3) . ?
C25 C26 1.389(3) . ?
C30 H30 1.0000 . ?
C30 C37 1.507(3) . ?
C5 C6 1.386(3) . ?
C5 C4 1.386(3) . ?
C5 C8 1.497(3) . ?
C34 C35 1.496(3) . ?
C34 C36 1.507(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(3) . ?
C10 H10 1.0000 . ?
C10 C9 1.470(3) . ?
C10 C17 1.501(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(3) . ?
C9 H9 1.0000 . ?
C9 C8 1.499(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.511(3) . ?
C14 C16 1.497(3) . ?
C14 C15 1.502(3) . ?
N2 C21 1.142(3) . ?
C2 C3 1.394(3) . ?
C2 C1 1.446(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.506(3) . ?
C22 C27 1.388(3) . ?
C22 C21 1.445(3) . ?
C3 H3 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 C1 1.141(3) . ?
C27 H27 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.500(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.516(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C33 O8 C34 118.39(15) . . ?
C13 O4 C14 120.72(15) . . ?
C32 O9 C34 120.03(16) . . ?
C12 O3 C14 120.15(16) . . ?
O9 C32 C31 116.23(18) . . ?
O10 C32 O9 119.23(19) . . ?
O10 C32 C31 124.54(19) . . ?
C32 C31 C29 119.40(18) . . ?
C32 C31 C30 114.87(16) . . ?
C29 C31 C30 56.94(12) . . ?
C33 C31 C32 116.28(17) . . ?
C33 C31 C29 116.08(17) . . ?
C33 C31 C30 120.32(17) . . ?
O7 C28 C29 121.24(19) . . ?
O7 C28 C25 121.3(2) . . ?
C25 C28 C29 117.37(18) . . ?
O2 C12 O3 119.35(19) . . ?
O2 C12 C11 124.06(19) . . ?
O3 C12 C11 116.54(18) . . ?
O4 C13 C11 116.45(17) . . ?
O5 C13 O4 118.86(19) . . ?
O5 C13 C11 124.7(2) . . ?
C12 C11 C10 116.07(17) . . ?
C12 C11 C9 117.75(18) . . ?
C13 C11 C12 117.67(18) . . ?
C13 C11 C10 118.29(18) . . ?
C13 C11 C9 116.30(17) . . ?
C9 C11 C10 56.68(13) . . ?
C31 C29 H29 113.5 . . ?
C28 C29 C31 122.03(17) . . ?
C28 C29 H29 113.5 . . ?
C30 C29 C31 62.78(13) . . ?
C30 C29 C28 122.57(18) . . ?
C30 C29 H29 113.5 . . ?
C24 C25 C28 121.65(19) . . ?
C26 C25 C28 119.00(19) . . ?
C26 C25 C24 119.3(2) . . ?
C31 C30 H30 114.4 . . ?
C29 C30 C31 60.28(13) . . ?
C29 C30 H30 114.4 . . ?
C29 C30 C37 121.49(19) . . ?
C37 C30 C31 121.24(17) . . ?
C37 C30 H30 114.4 . . ?
C6 C5 C8 121.50(19) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C8 119.35(19) . . ?
O8 C33 C31 115.76(17) . . ?
O6 C33 O8 119.59(19) . . ?
O6 C33 C31 124.54(19) . . ?
O8 C34 O9 109.39(16) . . ?
O8 C34 C35 109.74(18) . . ?
O8 C34 C36 106.89(17) . . ?
O9 C34 C35 111.78(17) . . ?
O9 C34 C36 104.69(18) . . ?
C35 C34 C36 114.09(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C30 C37 H37A 109.2 . . ?
C30 C37 H37B 109.2 . . ?
C30 C37 C38 111.94(18) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C11 C10 H10 113.8 . . ?
C9 C10 C11 60.59(13) . . ?
C9 C10 H10 113.8 . . ?
C9 C10 C17 122.26(19) . . ?
C17 C10 C11 122.51(19) . . ?
C17 C10 H10 113.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C11 C9 H9 113.6 . . ?
C10 C9 C11 62.74(14) . . ?
C10 C9 H9 113.6 . . ?
C10 C9 C8 121.81(18) . . ?
C8 C9 C11 122.28(18) . . ?
C8 C9 H9 113.6 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
O1 C8 C5 120.9(2) . . ?
O1 C8 C9 120.6(2) . . ?
C5 C8 C9 118.39(18) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C2 119.6(2) . . ?
C2 C7 H7 120.2 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C17 H17A 108.7 . . ?
C10 C17 H17B 108.7 . . ?
C10 C17 C18 114.21(19) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C37 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 C37 115.69(19) . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
O4 C14 O3 110.32(16) . . ?
O4 C14 C16 105.86(18) . . ?
O4 C14 C15 110.65(18) . . ?
O3 C14 C16 106.13(19) . . ?
O3 C14 C15 109.96(18) . . ?
C16 C14 C15 113.8(2) . . ?
C7 C2 C3 120.6(2) . . ?
C7 C2 C1 119.8(2) . . ?
C3 C2 C1 119.6(2) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.2(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C23 C22 C21 119.2(2) . . ?
C27 C22 C23 120.6(2) . . ?
C27 C22 C21 120.3(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 C22 119.3(2) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 C38 114.0(2) . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
N2 C21 C22 179.4(3) . . ?
N1 C1 C2 179.4(3) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.4(2) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
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 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
