# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sarah120723
_database_code_depnum_ccdc_archive 'CCDC 2314269'
loop_
_audit_author_name
_audit_author_address
'Steven J. Geib'
;University of Pittsburgh
United States of America
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Sarah120723
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         321.36
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.4572(6)
_cell_length_b                   9.9639(5)
_cell_length_c                   12.5603(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.524(2)
_cell_angle_gamma                90
_cell_volume                     1644.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      5.7217
_cell_measurement_theta_max      72.3022
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680

_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.76

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Bruke Venture Duo Cu ImuS'
_diffrn_source_type              microfocus
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       'Bruker Photon III CPAD'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38023
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         72.37
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             6286
_reflns_number_gt                6152
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.931
_reflns_Friedel_fraction_full    0.953

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1759
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         6286
_refine_ls_number_parameters     436
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+1.2539P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.7168(3) 0.3662(3) 0.5397(2) 0.0265(7) Uani d . . . 1 . .
O O2 0.5433(2) 0.2763(3) 0.8067(3) 0.0258(7) Uani d . . . 1 . .
O O4 0.9104(3) 0.0158(3) 0.9691(2) 0.0236(7) Uani d . . . 1 . .
O O5 0.2751(3) 0.1353(3) -0.0633(3) 0.0318(8) Uani d . . . 1 . .
O O6 0.4475(3) 0.2224(3) 0.2843(3) 0.0296(7) Uani d . . . 1 . .
O O8 0.0843(3) 0.4862(3) 0.2753(3) 0.0273(7) Uani d . . . 1 . .
N N1 0.6287(3) 0.2895(3) 0.6662(3) 0.0163(7) Uani d . . . 1 . .
N N2 0.3628(3) 0.2107(3) 0.1036(3) 0.0198(7) Uani d . . . 1 . .
C C1 0.6184(3) 0.1511(4) 0.6320(3) 0.0180(8) Uani d . . . 1 . .
C C2 0.6502(3) 0.0532(4) 0.7097(3) 0.0188(8) Uani d . . . 1 . .
H H2 0.677752 0.076889 0.783469 0.023000 Uiso calc U . R 1 . .
C C3 0.6410(3) -0.0815(4) 0.6779(4) 0.0256(9) Uani d . . . 1 . .
H H3 0.662979 -0.150161 0.730248 0.031000 Uiso calc U . R 1 . .
C C4 0.6001(3) -0.1151(4) 0.5703(4) 0.0257(9) Uani d . . . 1 . .
H H4 0.592484 -0.206660 0.548900 0.031000 Uiso calc U . R 1 . .
C C5 0.5700(3) -0.0135(5) 0.4935(4) 0.0262(9) Uani d . . . 1 . .
H H5 0.543136 -0.036003 0.419381 0.031000 Uiso calc U . R 1 . .
C C6 0.5792(3) 0.1207(4) 0.5251(4) 0.0203(8) Uani d . . . 1 . .
H H6 0.558438 0.190049 0.473150 0.024000 Uiso calc U . R 1 . .
C C7 0.6821(3) 0.3848(4) 0.6203(3) 0.0187(8) Uani d . . . 1 . .
C C8 0.6939(3) 0.5092(4) 0.6913(3) 0.0175(8) Uani d . . . 1 . .
H H8 0.676644 0.590919 0.644810 0.021000 Uiso calc U . R 1 . .
C C9 0.6159(3) 0.4903(4) 0.7631(4) 0.0196(8) Uani d . . . 1 . .
H H9A 0.645620 0.514580 0.839822 0.024000 Uiso calc U . R 1 . .
H H9B 0.554523 0.545770 0.736313 0.024000 Uiso calc U . R 1 . .
C C10 0.5904(3) 0.3414(4) 0.7525(3) 0.0179(8) Uani d . . . 1 . .
C C11 0.8086(3) 0.5161(4) 0.7558(3) 0.0192(8) Uani d . . . 1 . .
H H11 0.851678 0.522225 0.700368 0.023000 Uiso calc U . R 1 . .
C C12 0.8385(3) 0.3878(4) 0.8201(3) 0.0179(8) Uani d . . . 1 . .
C C13 0.8915(3) 0.2889(4) 0.7758(3) 0.0204(8) Uani d . . . 1 . .
H H13 0.911224 0.305911 0.708905 0.024000 Uiso calc U . R 1 . .
C C14 0.9155(3) 0.1677(4) 0.8273(3) 0.0210(8) Uani d . . . 1 . .
H H14 0.952438 0.102275 0.796745 0.025000 Uiso calc U . R 1 . .
C C15 0.8851(3) 0.1415(4) 0.9249(3) 0.0194(8) Uani d . . . 1 . .
C C16 0.8354(3) 0.2392(4) 0.9713(3) 0.0203(8) Uani d . . . 1 . .
H H16 0.816111 0.222367 1.038416 0.024000 Uiso calc U . R 1 . .
C C17 0.8137(3) 0.3625(4) 0.9194(4) 0.0219(8) Uani d . . . 1 . .
H H17 0.781251 0.430359 0.952798 0.026000 Uiso calc U . R 1 . .
C C18 0.8266(3) 0.6425(4) 0.8236(4) 0.0223(9) Uani d . . . 1 . .
H H18 0.795623 0.650401 0.884441 0.027000 Uiso calc U . R 1 . .
C C19 0.8739(4) -0.0182(5) 1.0640(4) 0.0322(11) Uani d . . . 1 . .
H H19A 0.799798 -0.007685 1.048910 0.048000 Uiso calc U . R 1 . .
H H19B 0.905182 0.041267 1.124155 0.048000 Uiso calc U . R 1 . .
H H19C 0.891797 -0.111483 1.084242 0.048000 Uiso calc U . R 1 . .
C C20 0.3727(3) 0.3489(4) 0.0753(3) 0.0178(8) Uani d . . . 1 . .
C C21 0.3412(3) 0.4460(4) 0.1396(3) 0.0202(8) Uani d . . . 1 . .
H H21 0.314665 0.421090 0.200974 0.024000 Uiso calc U . R 1 . .
C C22 0.3489(3) 0.5798(4) 0.1130(4) 0.0248(9) Uani d . . . 1 . .
H H22 0.326530 0.647330 0.155780 0.030000 Uiso calc U . R 1 . .
C C23 0.3894(3) 0.6162(4) 0.0236(4) 0.0288(10) Uani d . . . 1 . .
H H23 0.395591 0.708182 0.006046 0.035000 Uiso calc U . R 1 . .
C C24 0.4206(3) 0.5162(5) -0.0396(4) 0.0282(10) Uani d . . . 1 . .
H H24 0.448145 0.539646 -0.100612 0.034000 Uiso calc U . R 1 . .
C C25 0.4112(3) 0.3821(4) -0.0133(3) 0.0211(8) Uani d . . . 1 . .
H H25 0.431526 0.313667 -0.056711 0.025000 Uiso calc U . R 1 . .
C C26 0.3090(3) 0.1157(4) 0.0325(4) 0.0228(9) Uani d . . . 1 . .
C C27 0.2966(3) -0.0088(4) 0.0968(4) 0.0244(9) Uani d . . . 1 . .
H H27 0.313647 -0.090487 0.058126 0.029000 Uiso calc U . R 1 . .
C C28 0.3742(4) 0.0103(4) 0.2047(4) 0.0257(9) Uani d . . . 1 . .
H H28A 0.344447 -0.015168 0.267292 0.031000 Uiso calc U . R 1 . .
H H28B 0.435712 -0.044824 0.206201 0.031000 Uiso calc U . R 1 . .
C C29 0.4001(3) 0.1579(4) 0.2086(4) 0.0221(9) Uani d . . . 1 . .
C C30 0.1821(3) -0.0139(4) 0.1074(4) 0.0249(9) Uani d . . . 1 . .
H H30 0.139273 -0.017359 0.031623 0.030000 Uiso calc U . R 1 . .
C C31 0.1528(3) 0.1129(4) 0.1600(4) 0.0229(9) Uani d . . . 1 . .
C C32 0.1055(3) 0.2155(4) 0.0923(3) 0.0219(8) Uani d . . . 1 . .
H H32 0.088355 0.201404 0.015723 0.026000 Uiso calc U . R 1 . .
C C33 0.0829(3) 0.3363(5) 0.1335(3) 0.0225(8) Uani d . . . 1 . .
H H33 0.049577 0.403929 0.085473 0.027000 Uiso calc U . R 1 . .
C C34 0.1088(3) 0.3606(4) 0.2458(3) 0.0190(8) Uani d . . . 1 . .
C C35 0.1540(3) 0.2583(5) 0.3158(4) 0.0270(9) Uani d . . . 1 . .
H H35 0.170849 0.272278 0.392443 0.032000 Uiso calc U . R 1 . .
C C36 0.1740(4) 0.1351(4) 0.2717(4) 0.0271(9) Uani d . . . 1 . .
H H36 0.202863 0.064668 0.319459 0.032000 Uiso calc U . R 1 . .
C C37 0.1625(4) -0.1412(5) 0.1632(4) 0.0290(10) Uani d . . . 1 . .
H H37 0.196108 -0.154231 0.237182 0.035000 Uiso calc U . R 1 . .
C C38 0.1138(4) 0.5165(6) 0.3896(4) 0.0354(12) Uani d . . . 1 . .
H H38A 0.187565 0.505172 0.414223 0.053000 Uiso calc U . R 1 . .
H H38B 0.078721 0.455511 0.430430 0.053000 Uiso calc U . R 1 . .
H H38C 0.095278 0.609358 0.402045 0.053000 Uiso calc U . R 1 . .
C C39 0.1000(4) -0.2371(5) 0.1134(5) 0.0324(11) Uani d . . . 1 . .
H H39A 0.065646 -0.226138 0.039401 0.039000 Uiso calc U . R 1 . .
H H39B 0.089864 -0.316147 0.151901 0.039000 Uiso calc U . R 1 . .
C C40 0.8833(3) 0.7423(4) 0.8020(4) 0.0222(8) Uani d . . . 1 . .
H H40A 0.915020 0.736552 0.741496 0.027000 Uiso calc U . R 1 . .
H H40B 0.892552 0.820007 0.846850 0.027000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.218(5) ?
O2 C10 . 1.214(5) ?
O4 C15 . 1.382(5) ?
O4 C19 . 1.424(6) ?
O5 C26 . 1.206(6) ?
O6 C29 . 1.209(6) ?
O8 C34 . 1.366(5) ?
O8 C38 . 1.436(6) ?
N1 C7 . 1.389(5) ?
N1 C10 . 1.397(5) ?
N1 C1 . 1.442(5) ?
N2 C26 . 1.392(5) ?
N2 C29 . 1.407(5) ?
N2 C20 . 1.436(5) ?
C1 C6 . 1.366(6) ?
C1 C2 . 1.381(6) ?
C2 C3 . 1.398(6) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.386(7) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.396(7) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.393(6) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.515(5) ?
C8 C9 . 1.536(6) ?
C8 C11 . 1.582(6) ?
C8 H8 . 1.000000 ?
C9 C10 . 1.523(5) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C11 C18 . 1.510(5) ?
C11 C12 . 1.518(6) ?
C11 H11 . 1.000000 ?
C12 C17 . 1.383(6) ?
C12 C13 . 1.400(5) ?
C13 C14 . 1.375(6) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.399(6) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.379(6) ?
C16 C17 . 1.391(6) ?
C16 H16 . 0.950000 ?
C17 H17 . 0.950000 ?
C18 C40 . 1.317(6) ?
C18 H18 . 0.950000 ?
C19 H19A . 0.980000 ?
C19 H19B . 0.980000 ?
C19 H19C . 0.980000 ?
C20 C25 . 1.365(6) ?
C20 C21 . 1.384(6) ?
C21 C22 . 1.384(6) ?
C21 H21 . 0.950000 ?
C22 C23 . 1.399(7) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.395(7) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.388(6) ?
C24 H24 . 0.950000 ?
C25 H25 . 0.950000 ?
C26 C27 . 1.509(6) ?
C27 C28 . 1.533(7) ?
C27 C30 . 1.576(6) ?
C27 H27 . 1.000000 ?
C28 C29 . 1.509(6) ?
C28 H28A . 0.990000 ?
C28 H28B . 0.990000 ?
C30 C37 . 1.500(7) ?
C30 C31 . 1.517(6) ?
C30 H30 . 1.000000 ?
C31 C36 . 1.387(7) ?
C31 C32 . 1.393(6) ?
C32 C33 . 1.369(6) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.399(6) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.396(6) ?
C35 C36 . 1.397(6) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 C39 . 1.335(7) ?
C37 H37 . 0.950000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39A . 0.950000 ?
C39 H39B . 0.950000 ?
C40 H40A . 0.950000 ?
C40 H40B . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 O4 C19 . . 116.9(3) ?
C34 O8 C38 . . 115.6(4) ?
C7 N1 C10 . . 112.3(3) ?
C7 N1 C1 . . 123.7(3) ?
C10 N1 C1 . . 123.9(3) ?
C26 N2 C29 . . 112.2(3) ?
C26 N2 C20 . . 123.8(3) ?
C29 N2 C20 . . 123.9(3) ?
C6 C1 C2 . . 122.2(4) ?
C6 C1 N1 . . 119.8(4) ?
C2 C1 N1 . . 118.1(4) ?
C1 C2 C3 . . 118.8(4) ?
C1 C2 H2 . . 120.600000 ?
C3 C2 H2 . . 120.600000 ?
C4 C3 C2 . . 120.2(4) ?
C4 C3 H3 . . 119.900000 ?
C2 C3 H3 . . 119.900000 ?
C3 C4 C5 . . 119.5(4) ?
C3 C4 H4 . . 120.200000 ?
C5 C4 H4 . . 120.200000 ?
C6 C5 C4 . . 120.3(4) ?
C6 C5 H5 . . 119.800000 ?
C4 C5 H5 . . 119.800000 ?
C1 C6 C5 . . 119.0(4) ?
C1 C6 H6 . . 120.500000 ?
C5 C6 H6 . . 120.500000 ?
O1 C7 N1 . . 124.5(4) ?
O1 C7 C8 . . 127.2(4) ?
N1 C7 C8 . . 108.2(3) ?
C7 C8 C9 . . 104.4(3) ?
C7 C8 C11 . . 107.6(3) ?
C9 C8 C11 . . 114.8(3) ?
C7 C8 H8 . . 109.900000 ?
C9 C8 H8 . . 109.900000 ?
C11 C8 H8 . . 109.900000 ?
C10 C9 C8 . . 103.7(3) ?
C10 C9 H9A . . 111.000000 ?
C8 C9 H9A . . 111.000000 ?
C10 C9 H9B . . 111.000000 ?
C8 C9 H9B . . 111.000000 ?
H9A C9 H9B . . 109.000000 ?
O2 C10 N1 . . 124.2(4) ?
O2 C10 C9 . . 127.4(4) ?
N1 C10 C9 . . 108.3(3) ?
C18 C11 C12 . . 114.2(4) ?
C18 C11 C8 . . 110.1(3) ?
C12 C11 C8 . . 110.6(3) ?
C18 C11 H11 . . 107.200000 ?
C12 C11 H11 . . 107.200000 ?
C8 C11 H11 . . 107.200000 ?
C17 C12 C13 . . 118.2(4) ?
C17 C12 C11 . . 123.0(4) ?
C13 C12 C11 . . 118.7(4) ?
C14 C13 C12 . . 121.3(4) ?
C14 C13 H13 . . 119.300000 ?
C12 C13 H13 . . 119.300000 ?
C13 C14 C15 . . 119.5(4) ?
C13 C14 H14 . . 120.200000 ?
C15 C14 H14 . . 120.200000 ?
C16 C15 O4 . . 124.7(4) ?
C16 C15 C14 . . 119.9(4) ?
O4 C15 C14 . . 115.4(4) ?
C15 C16 C17 . . 119.9(4) ?
C15 C16 H16 . . 120.100000 ?
C17 C16 H16 . . 120.100000 ?
C12 C17 C16 . . 121.0(4) ?
C12 C17 H17 . . 119.500000 ?
C16 C17 H17 . . 119.500000 ?
C40 C18 C11 . . 122.9(4) ?
C40 C18 H18 . . 118.600000 ?
C11 C18 H18 . . 118.600000 ?
O4 C19 H19A . . 109.500000 ?
O4 C19 H19B . . 109.500000 ?
H19A C19 H19B . . 109.500000 ?
O4 C19 H19C . . 109.500000 ?
H19A C19 H19C . . 109.500000 ?
H19B C19 H19C . . 109.500000 ?
C25 C20 C21 . . 121.6(4) ?
C25 C20 N2 . . 120.4(4) ?
C21 C20 N2 . . 117.9(4) ?
C22 C21 C20 . . 118.9(4) ?
C22 C21 H21 . . 120.500000 ?
C20 C21 H21 . . 120.500000 ?
C21 C22 C23 . . 120.4(4) ?
C21 C22 H22 . . 119.800000 ?
C23 C22 H22 . . 119.800000 ?
C24 C23 C22 . . 119.3(4) ?
C24 C23 H23 . . 120.400000 ?
C22 C23 H23 . . 120.400000 ?
C25 C24 C23 . . 119.9(4) ?
C25 C24 H24 . . 120.100000 ?
C23 C24 H24 . . 120.100000 ?
C20 C25 C24 . . 119.8(4) ?
C20 C25 H25 . . 120.100000 ?
C24 C25 H25 . . 120.100000 ?
O5 C26 N2 . . 124.2(4) ?
O5 C26 C27 . . 127.2(4) ?
N2 C26 C27 . . 108.5(4) ?
C26 C27 C28 . . 103.8(3) ?
C26 C27 C30 . . 107.2(4) ?
C28 C27 C30 . . 114.9(4) ?
C26 C27 H27 . . 110.200000 ?
C28 C27 H27 . . 110.200000 ?
C30 C27 H27 . . 110.200000 ?
C29 C28 C27 . . 104.9(4) ?
C29 C28 H28A . . 110.800000 ?
C27 C28 H28A . . 110.800000 ?
C29 C28 H28B . . 110.800000 ?
C27 C28 H28B . . 110.800000 ?
H28A C28 H28B . . 108.800000 ?
O6 C29 N2 . . 123.9(4) ?
O6 C29 C28 . . 128.5(4) ?
N2 C29 C28 . . 107.5(4) ?
C37 C30 C31 . . 114.3(4) ?
C37 C30 C27 . . 109.9(4) ?
C31 C30 C27 . . 111.1(4) ?
C37 C30 H30 . . 107.000000 ?
C31 C30 H30 . . 107.000000 ?
C27 C30 H30 . . 107.000000 ?
C36 C31 C32 . . 117.8(4) ?
C36 C31 C30 . . 123.9(4) ?
C32 C31 C30 . . 118.2(4) ?
C33 C32 C31 . . 121.6(4) ?
C33 C32 H32 . . 119.200000 ?
C31 C32 H32 . . 119.200000 ?
C32 C33 C34 . . 120.4(4) ?
C32 C33 H33 . . 119.800000 ?
C34 C33 H33 . . 119.800000 ?
O8 C34 C35 . . 126.6(4) ?
O8 C34 C33 . . 114.2(4) ?
C35 C34 C33 . . 119.2(4) ?
C34 C35 C36 . . 119.1(4) ?
C34 C35 H35 . . 120.400000 ?
C36 C35 H35 . . 120.400000 ?
C31 C36 C35 . . 121.8(4) ?
C31 C36 H36 . . 119.100000 ?
C35 C36 H36 . . 119.100000 ?
C39 C37 C30 . . 122.8(5) ?
C39 C37 H37 . . 118.600000 ?
C30 C37 H37 . . 118.600000 ?
O8 C38 H38A . . 109.500000 ?
O8 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
O8 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C37 C39 H39A . . 120.000000 ?
C37 C39 H39B . . 120.000000 ?
H39A C39 H39B . . 120.000000 ?
C18 C40 H40A . . 120.000000 ?
C18 C40 H40B . . 120.000000 ?
H40A C40 H40B . . 120.000000 ?

