# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_KYL-migration_a
_database_code_depnum_ccdc_archive 'CCDC 2295767'
loop_
_audit_author_name
_audit_author_address
'Ji-Eun Lee'
;Central for research facilities gyeongsang national university
South Korea
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 N3 O5'
_chemical_formula_weight         381.38

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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.7958(3)
_cell_length_b                   13.0685(4)
_cell_length_c                   16.1565(5)
_cell_angle_alpha                84.9440(10)
_cell_angle_beta                 84.5000(10)
_cell_angle_gamma                86.6780(10)
_cell_volume                     1839.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.483
_exptl_crystal_size_min          0.475
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49692
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.566
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8390
_reflns_number_gt                7614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+1.2184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8390
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.77663(11) 0.40392(7) 0.68774(7) 0.0215(2) Uani 1 1 d . . . . .
O2 O 1.06550(14) -0.05754(9) 0.84661(8) 0.0327(3) Uani 1 1 d . . . . .
O3 O 1.02155(13) 0.00515(9) 0.71646(7) 0.0275(2) Uani 1 1 d . . . . .
O4 O 0.80826(19) 0.10970(14) 0.96751(8) 0.0545(4) Uani 1 1 d . . . . .
O5 O 1.01593(19) 0.15574(10) 0.88643(8) 0.0438(4) Uani 1 1 d . . . . .
N1 N 0.57594(17) 0.03764(10) 0.87055(8) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.74062(17) -0.11357(10) 0.86603(8) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.71310(14) 0.09732(8) 0.70011(7) 0.0164(2) Uani 1 1 d . . . . .
H3A H 0.6980 0.0310 0.7042 0.020 Uiso 1 1 calc R U . . .
C1 C 0.79070(16) 0.13581(10) 0.75750(8) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.81585(16) 0.23832(10) 0.75327(9) 0.0174(3) Uani 1 1 d . . . . .
H2A H 0.8726 0.2633 0.7937 0.021 Uiso 1 1 calc R U . . .
C3 C 0.75895(15) 0.30911(10) 0.68953(9) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.67971(15) 0.26494(10) 0.62726(8) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.62289(16) 0.32576(10) 0.55967(9) 0.0184(3) Uani 1 1 d . . . . .
H5A H 0.6386 0.3974 0.5532 0.022 Uiso 1 1 calc R U . . .
C6 C 0.54509(18) 0.28269(11) 0.50307(9) 0.0221(3) Uani 1 1 d . . . . .
H6A H 0.5083 0.3242 0.4572 0.027 Uiso 1 1 calc R U . . .
C7 C 0.51984(18) 0.17690(11) 0.51312(9) 0.0237(3) Uani 1 1 d . . . . .
H7A H 0.4638 0.1477 0.4744 0.028 Uiso 1 1 calc R U . . .
C8 C 0.57486(18) 0.11515(11) 0.57798(9) 0.0207(3) Uani 1 1 d . . . . .
H8A H 0.5577 0.0437 0.5840 0.025 Uiso 1 1 calc R U . . .
C9 C 0.65694(15) 0.15895(10) 0.63537(8) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.71063(19) -0.01284(11) 0.85705(9) 0.0234(3) Uani 1 1 d . . . . .
C11 C 0.4568(2) -0.02072(13) 0.89560(11) 0.0321(4) Uani 1 1 d . . . . .
H11A H 0.3584 0.0122 0.9057 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4713(2) -0.12647(14) 0.90723(11) 0.0337(4) Uani 1 1 d . . . . .
H12A H 0.3861 -0.1670 0.9250 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6166(2) -0.17013(12) 0.89167(10) 0.0300(3) Uani 1 1 d . . . . .
H13A H 0.6310 -0.2428 0.8991 0.036 Uiso 1 1 calc R U . . .
C14 C 0.84373(18) 0.05692(11) 0.82654(9) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.98966(18) -0.00686(11) 0.79860(10) 0.0232(3) Uani 1 1 d . . . . .
C16 C 1.16662(19) -0.04261(13) 0.68345(11) 0.0315(4) Uani 1 1 d . . . . .
H16A H 1.1601 -0.1182 0.6853 0.038 Uiso 1 1 calc R U . . .
H16B H 1.2505 -0.0272 0.7164 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1943(2) 0.00230(13) 0.59536(12) 0.0342(4) Uani 1 1 d . . . . .
H17A H 1.2908 -0.0272 0.5700 0.051 Uiso 1 1 calc R U . . .
H17B H 1.1102 -0.0135 0.5637 0.051 Uiso 1 1 calc R U . . .
H17C H 1.2001 0.0770 0.5946 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8848(2) 0.11033(12) 0.90252(10) 0.0289(3) Uani 1 1 d . . . . .
C19A C 1.1053(5) 0.1971(3) 0.9472(3) 0.0281(9) Uani 0.5 1 d . . P A 1
H19A H 1.2157 0.1799 0.9345 0.034 Uiso 0.5 1 calc R U P A 1
H19B H 1.0734 0.1677 1.0044 0.034 Uiso 0.5 1 calc R U P A 1
C20A C 1.0741(4) 0.3127(3) 0.9401(3) 0.0298(8) Uani 0.5 1 d . . P A 1
H20A H 1.1317 0.3437 0.9797 0.045 Uiso 0.5 1 calc R U P A 1
H20B H 1.1061 0.3407 0.8832 0.045 Uiso 0.5 1 calc R U P A 1
H20C H 0.9645 0.3286 0.9527 0.045 Uiso 0.5 1 calc R U P A 1
C19B C 1.0389(6) 0.2093(4) 0.9644(3) 0.0305(9) Uani 0.5 1 d . . P A 2
H19C H 0.9444 0.2480 0.9844 0.037 Uiso 0.5 1 calc R U P A 2
H19D H 1.0705 0.1591 1.0099 0.037 Uiso 0.5 1 calc R U P A 2
C20B C 1.1600(9) 0.2782(6) 0.9351(3) 0.075(2) Uani 0.5 1 d . . P A 2
H20D H 1.1839 0.3169 0.9811 0.113 Uiso 0.5 1 calc R U P A 2
H20E H 1.2515 0.2380 0.9149 0.113 Uiso 0.5 1 calc R U P A 2
H20F H 1.1263 0.3262 0.8896 0.113 Uiso 0.5 1 calc R U P A 2
O6 O 0.59385(13) 0.90791(7) 0.69100(7) 0.0224(2) Uani 1 1 d . . . . .
O7 O 0.25160(11) 0.60709(8) 0.88690(6) 0.0216(2) Uani 1 1 d . . . . .
O8 O 0.18219(11) 0.66321(7) 0.75986(6) 0.0166(2) Uani 1 1 d . . . . .
O9 O 0.40646(12) 0.49872(8) 0.62644(6) 0.0195(2) Uani 1 1 d . . . . .
O10 O 0.22377(11) 0.45437(7) 0.72833(6) 0.0177(2) Uani 1 1 d . . . . .
N4 N 0.57570(13) 0.53082(9) 0.87665(7) 0.0160(2) Uani 1 1 d . . . . .
N5 N 0.47577(14) 0.38623(9) 0.82336(7) 0.0177(2) Uani 1 1 d . . . . .
N6 N 0.65052(12) 0.59786(8) 0.68107(7) 0.0140(2) Uani 1 1 d . . . . .
H6B H 0.6631 0.5306 0.6811 0.017 Uiso 1 1 calc R U . . .
C21 C 0.52373(14) 0.63880(10) 0.72196(8) 0.0127(2) Uani 1 1 d . . . . .
C22 C 0.50165(15) 0.74286(10) 0.72527(8) 0.0160(3) Uani 1 1 d . . . . .
H22A H 0.4105 0.7696 0.7538 0.019 Uiso 1 1 calc R U . . .
C23 C 0.61223(16) 0.81248(10) 0.68694(8) 0.0165(3) Uani 1 1 d . . . . .
C24 C 0.74574(15) 0.76580(10) 0.64107(8) 0.0162(3) Uani 1 1 d . . . . .
C25 C 0.86012(17) 0.82566(11) 0.59658(9) 0.0218(3) Uani 1 1 d . . . . .
H25A H 0.8519 0.8984 0.5971 0.026 Uiso 1 1 calc R U . . .
C26 C 0.98296(18) 0.77989(12) 0.55268(11) 0.0279(3) Uani 1 1 d . . . . .
H26A H 1.0590 0.8209 0.5228 0.033 Uiso 1 1 calc R U . . .
C27 C 0.99634(18) 0.67232(12) 0.55191(11) 0.0284(3) Uani 1 1 d . . . . .
H27A H 1.0821 0.6412 0.5216 0.034 Uiso 1 1 calc R U . . .
C28 C 0.88741(17) 0.61167(11) 0.59426(10) 0.0226(3) Uani 1 1 d . . . . .
H28A H 0.8972 0.5390 0.5933 0.027 Uiso 1 1 calc R U . . .
C29 C 0.76073(15) 0.65850(10) 0.63922(8) 0.0156(3) Uani 1 1 d . . . . .
C30 C 0.49431(14) 0.48609(10) 0.82563(8) 0.0133(2) Uani 1 1 d . . . . .
C31 C 0.64159(16) 0.46671(11) 0.93351(9) 0.0189(3) Uani 1 1 d . . . . .
H31A H 0.7002 0.4945 0.9718 0.023 Uiso 1 1 calc R U . . .
C32 C 0.62742(16) 0.36147(11) 0.93858(9) 0.0207(3) Uani 1 1 d . . . . .
H32A H 0.6731 0.3170 0.9800 0.025 Uiso 1 1 calc R U . . .
C33 C 0.54408(17) 0.32389(11) 0.88090(9) 0.0203(3) Uani 1 1 d . . . . .
H33A H 0.5347 0.2517 0.8819 0.024 Uiso 1 1 calc R U . . .
C34 C 0.41200(14) 0.56048(9) 0.76364(8) 0.0126(2) Uani 1 1 d . . . . .
C35 C 0.27362(15) 0.61316(10) 0.81237(8) 0.0142(2) Uani 1 1 d . . . . .
C36 C 0.03348(16) 0.70127(11) 0.79724(9) 0.0205(3) Uani 1 1 d . . . . .
H36A H -0.0164 0.7492 0.7560 0.025 Uiso 1 1 calc R U . . .
H36B H 0.0486 0.7395 0.8458 0.025 Uiso 1 1 calc R U . . .
C37 C -0.06831(17) 0.61296(12) 0.82491(10) 0.0247(3) Uani 1 1 d . . . . .
H37A H -0.1671 0.6398 0.8497 0.037 Uiso 1 1 calc R U . . .
H37B H -0.0844 0.5758 0.7766 0.037 Uiso 1 1 calc R U . . .
H37C H -0.0195 0.5661 0.8663 0.037 Uiso 1 1 calc R U . . .
C38 C 0.34945(15) 0.50059(9) 0.69668(8) 0.0140(2) Uani 1 1 d . . . . .
C39 C 0.15584(17) 0.39087(12) 0.67323(10) 0.0238(3) Uani 1 1 d . . . . .
H39A H 0.1752 0.4199 0.6147 0.029 Uiso 1 1 calc R U . . .
H39B H 0.0438 0.3912 0.6874 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2225(2) 0.28192(12) 0.68183(12) 0.0320(4) Uani 1 1 d . . . . .
H40A H 0.1757 0.2404 0.6445 0.048 Uiso 1 1 calc R U . . .
H40B H 0.3332 0.2816 0.6670 0.048 Uiso 1 1 calc R U . . .
H40C H 0.2020 0.2530 0.7396 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.2552(16) . ?
O2 C15 1.2011(19) . ?
O3 C15 1.3272(19) . ?
O3 C16 1.4623(19) . ?
O4 C18 1.192(2) . ?
O5 C18 1.321(2) . ?
O5 C19A 1.471(4) . ?
O5 C19B 1.529(4) . ?
N1 C10 1.331(2) . ?
N1 C11 1.342(2) . ?
N2 C10 1.3255(19) . ?
N2 C13 1.364(2) . ?
N3 C1 1.3498(18) . ?
N3 C9 1.3751(17) . ?
N3 H3A 0.8800 . ?
C1 C2 1.3652(19) . ?
C1 C14 1.5383(19) . ?
C2 C3 1.4297(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.4541(19) . ?
C4 C9 1.4039(18) . ?
C4 C5 1.4070(19) . ?
C5 C6 1.370(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.4065(19) . ?
C8 H8A 0.9500 . ?
C10 C14 1.542(2) . ?
C11 C12 1.378(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.542(2) . ?
C14 C18 1.546(2) . ?
C16 C17 1.494(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19A C20A 1.517(6) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19B C20B 1.452(7) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O6 C23 1.2549(17) . ?
O7 C35 1.1974(17) . ?
O8 C35 1.3290(16) . ?
O8 C36 1.4660(16) . ?
O9 C38 1.1975(17) . ?
O10 C38 1.3278(16) . ?
O10 C39 1.4587(17) . ?
N4 C30 1.3342(17) . ?
N4 C31 1.3386(17) . ?
N5 C30 1.3287(17) . ?
N5 C33 1.3437(18) . ?
N6 C21 1.3485(17) . ?
N6 C29 1.3762(17) . ?
N6 H6B 0.8800 . ?
C21 C22 1.3675(18) . ?
C21 C34 1.5282(17) . ?
C22 C23 1.4301(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.4595(19) . ?
C24 C29 1.4035(18) . ?
C24 C25 1.4121(19) . ?
C25 C26 1.372(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.405(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.372(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.4099(19) . ?
C28 H28A 0.9500 . ?
C30 C34 1.5356(17) . ?
C31 C32 1.383(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.379(2) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.5460(17) . ?
C34 C38 1.5489(18) . ?
C36 C37 1.512(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.508(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
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
C15 O3 C16 116.25(12) . . ?
C18 O5 C19A 126.8(2) . . ?
C18 O5 C19B 106.1(2) . . ?
C10 N1 C11 115.89(14) . . ?
C10 N2 C13 114.69(14) . . ?
C1 N3 C9 121.77(11) . . ?
C1 N3 H3A 119.1 . . ?
C9 N3 H3A 119.1 . . ?
N3 C1 C2 120.77(12) . . ?
N3 C1 C14 115.28(11) . . ?
C2 C1 C14 123.95(12) . . ?
C1 C2 C3 121.72(13) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
O1 C3 C2 121.65(13) . . ?
O1 C3 C4 122.15(13) . . ?
C2 C3 C4 116.19(12) . . ?
C9 C4 C5 118.95(13) . . ?
C9 C4 C3 119.22(12) . . ?
C5 C4 C3 121.82(12) . . ?
C6 C5 C4 120.68(13) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 119.76(13) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 121.05(14) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 119.25(13) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
N3 C9 C4 120.25(12) . . ?
N3 C9 C8 119.46(12) . . ?
C4 C9 C8 120.28(12) . . ?
N2 C10 N1 127.61(15) . . ?
N2 C10 C14 118.18(14) . . ?
N1 C10 C14 114.21(12) . . ?
N1 C11 C12 122.68(16) . . ?
N1 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 116.19(16) . . ?
C11 C12 H12A 121.9 . . ?
C13 C12 H12A 121.9 . . ?
N2 C13 C12 122.93(15) . . ?
N2 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C1 C14 C15 113.12(12) . . ?
C1 C14 C10 108.47(12) . . ?
C15 C14 C10 111.34(12) . . ?
C1 C14 C18 111.36(11) . . ?
C15 C14 C18 105.07(12) . . ?
C10 C14 C18 107.32(12) . . ?
O2 C15 O3 125.54(15) . . ?
O2 C15 C14 123.15(14) . . ?
O3 C15 C14 111.27(12) . . ?
O3 C16 C17 106.01(14) . . ?
O3 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O3 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O5 124.45(16) . . ?
O4 C18 C14 124.11(17) . . ?
O5 C18 C14 111.44(14) . . ?
O5 C19A C20A 106.7(3) . . ?
O5 C19A H19A 110.4 . . ?
C20A C19A H19A 110.4 . . ?
O5 C19A H19B 110.4 . . ?
C20A C19A H19B 110.4 . . ?
H19A C19A H19B 108.6 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20B C19B O5 102.8(4) . . ?
C20B C19B H19C 111.2 . . ?
O5 C19B H19C 111.2 . . ?
C20B C19B H19D 111.2 . . ?
O5 C19B H19D 111.2 . . ?
H19C C19B H19D 109.1 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C35 O8 C36 115.85(10) . . ?
C38 O10 C39 116.21(11) . . ?
C30 N4 C31 115.28(12) . . ?
C30 N5 C33 115.64(12) . . ?
C21 N6 C29 121.76(11) . . ?
C21 N6 H6B 119.1 . . ?
C29 N6 H6B 119.1 . . ?
N6 C21 C22 120.99(12) . . ?
N6 C21 C34 114.88(11) . . ?
C22 C21 C34 124.13(12) . . ?
C21 C22 C23 121.72(12) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
O6 C23 C22 122.02(13) . . ?
O6 C23 C24 122.15(12) . . ?
C22 C23 C24 115.81(12) . . ?
C29 C24 C25 118.43(13) . . ?
C29 C24 C23 119.63(12) . . ?
C25 C24 C23 121.92(12) . . ?
C26 C25 C24 120.71(13) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 120.02(13) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 120.93(14) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.19(13) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
N6 C29 C24 120.00(12) . . ?
N6 C29 C28 119.28(12) . . ?
C24 C29 C28 120.71(12) . . ?
N5 C30 N4 127.60(12) . . ?
N5 C30 C34 117.38(11) . . ?
N4 C30 C34 115.02(11) . . ?
N4 C31 C32 122.39(13) . . ?
N4 C31 H31A 118.8 . . ?
C32 C31 H31A 118.8 . . ?
C33 C32 C31 117.06(12) . . ?
C33 C32 H32A 121.5 . . ?
C31 C32 H32A 121.5 . . ?
N5 C33 C32 121.99(13) . . ?
N5 C33 H33A 119.0 . . ?
C32 C33 H33A 119.0 . . ?
C21 C34 C30 109.28(10) . . ?
C21 C34 C35 111.65(10) . . ?
C30 C34 C35 108.00(10) . . ?
C21 C34 C38 109.96(10) . . ?
C30 C34 C38 110.35(10) . . ?
C35 C34 C38 107.57(10) . . ?
O7 C35 O8 125.45(12) . . ?
O7 C35 C34 124.16(12) . . ?
O8 C35 C34 110.37(11) . . ?
O8 C36 C37 110.58(11) . . ?
O8 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O9 C38 O10 125.87(12) . . ?
O9 C38 C34 124.01(12) . . ?
O10 C38 C34 110.11(11) . . ?
O10 C39 C40 110.54(13) . . ?
O10 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061



