# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2388081'
loop_
_audit_author_name
_audit_author_address
'Xi chen'
;State Key Laboratory of Applied Organic Chemistry, School of Chemistry and Chemical Engineering
China
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2024-11-04 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            'C21 H32 N2 O4'
_chemical_formula_weight         376.48

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                   6.815(4)
_cell_length_b                   9.609(5)
_cell_length_c                   33.961(19)
_cell_angle_alpha                90.897(11)
_cell_angle_beta                 90.084(10)
_cell_angle_gamma                95.582(11)
_cell_volume                     2213(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1055
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      18.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   0.4822
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            11064
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.600
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7646
_reflns_number_gt                2855
_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.1000P)²+1.2784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7646
_refine_ls_number_parameters     500
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2497
_refine_ls_R_factor_gt           0.1162
_refine_ls_wR_factor_ref         0.3174
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.037
_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
C1 C 1.0957(11) 0.4115(7) 0.4496(2) 0.0668(19) Uani 1 1 d . . . . .
C2 C 1.3683(11) 0.3052(7) 0.4744(3) 0.095(3) Uani 1 1 d . . . . .
H2A H 1.2850 0.2544 0.4931 0.143 Uiso 1 1 calc R U . . .
H2B H 1.4952 0.3314 0.4860 0.143 Uiso 1 1 calc R U . . .
H2C H 1.3833 0.2472 0.4515 0.143 Uiso 1 1 calc R U . . .
C3 C 1.0142(9) 0.5440(6) 0.44020(18) 0.0570(17) Uani 1 1 d . . . . .
C4 C 1.1257(9) 0.6723(6) 0.4434(2) 0.0643(18) Uani 1 1 d . . . . .
H4 H 1.2554 0.6767 0.4522 0.077 Uiso 1 1 calc R U . . .
C5 C 1.0461(9) 0.7922(6) 0.43372(19) 0.0652(18) Uani 1 1 d . . . . .
H5 H 1.1242 0.8771 0.4351 0.078 Uiso 1 1 calc R U . . .
C6 C 0.8522(8) 0.7897(6) 0.42198(18) 0.0533(16) Uani 1 1 d . . . . .
C7 C 0.7401(8) 0.6625(6) 0.4193(2) 0.0661(19) Uani 1 1 d . . . . .
H7 H 0.6090 0.6588 0.4114 0.079 Uiso 1 1 calc R U . . .
C8 C 0.8211(10) 0.5403(6) 0.4283(2) 0.0694(19) Uani 1 1 d . . . . .
H8 H 0.7442 0.4550 0.4263 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7658(9) 0.9252(6) 0.41184(19) 0.0610(17) Uani 1 1 d . . . . .
H9 H 0.8746 0.9984 0.4083 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6453(10) 0.9111(6) 0.3745(2) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.5123 0.8749 0.3815 0.086 Uiso 1 1 calc R U . . .
H10B H 0.6986 0.8408 0.3579 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6313(11) 1.0399(6) 0.3498(2) 0.082(2) Uani 1 1 d . . . . .
C12 C 0.5544(16) 1.1589(8) 0.3734(3) 0.136(4) Uani 1 1 d . . . . .
H12A H 0.4257 1.1292 0.3834 0.203 Uiso 1 1 calc R U . . .
H12B H 0.5466 1.2380 0.3567 0.203 Uiso 1 1 calc R U . . .
H12C H 0.6424 1.1848 0.3949 0.203 Uiso 1 1 calc R U . . .
C13 C 0.8342(14) 1.0910(9) 0.3346(3) 0.133(4) Uani 1 1 d . . . . .
H13A H 0.9212 1.1147 0.3564 0.199 Uiso 1 1 calc R U . . .
H13B H 0.8253 1.1721 0.3187 0.199 Uiso 1 1 calc R U . . .
H13C H 0.8846 1.0185 0.3189 0.199 Uiso 1 1 calc R U . . .
C14 C 0.4920(12) 0.9934(7) 0.3155(2) 0.092(2) Uani 1 1 d . . . . .
H14A H 0.5415 0.9126 0.3029 0.111 Uiso 1 1 calc R U . . .
H14B H 0.3645 0.9624 0.3266 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4600(15) 1.0943(7) 0.2846(3) 0.114(3) Uani 1 1 d . . . . .
H15A H 0.5860 1.1279 0.2733 0.137 Uiso 1 1 calc R U . . .
H15B H 0.4032 1.1739 0.2963 0.137 Uiso 1 1 calc R U . . .
C16 C 0.3249(14) 1.0314(7) 0.2522(2) 0.095(3) Uani 1 1 d . . . . .
C17 C -0.063(2) 1.0015(15) 0.2094(4) 0.211(5) Uani 1 1 d . U . . .
H17A H -0.0328 0.9174 0.2221 0.317 Uiso 1 1 calc R U . . .
H17B H -0.1505 0.9782 0.1877 0.317 Uiso 1 1 calc R U . . .
H17C H -0.1244 1.0598 0.2280 0.317 Uiso 1 1 calc R U . . .
C18 C 0.080(2) 1.2162(10) 0.1780(4) 0.224(6) Uani 1 1 d . U . . .
H18A H -0.0263 1.2004 0.1594 0.335 Uiso 1 1 calc R U . . .
H18B H 0.1947 1.2597 0.1650 0.335 Uiso 1 1 calc R U . . .
H18C H 0.0427 1.2763 0.1989 0.335 Uiso 1 1 calc R U . . .
C19 C 0.221(2) 0.9943(12) 0.1650(3) 0.179(4) Uani 1 1 d . U . . .
H19A H 0.3540 1.0342 0.1607 0.269 Uiso 1 1 calc R U . . .
H19B H 0.1489 0.9927 0.1407 0.269 Uiso 1 1 calc R U . . .
H19C H 0.2228 0.9006 0.1743 0.269 Uiso 1 1 calc R U . . .
C20 C 0.1260(17) 1.0793(8) 0.1945(3) 0.117(3) Uani 1 1 d . U . . .
C21 C 1.0998(11) -0.0846(7) 0.0498(2) 0.074(2) Uani 1 1 d . . . . .
C22 C 1.3751(12) -0.1937(8) 0.0266(3) 0.104(3) Uani 1 1 d . . . . .
H22A H 1.3820 -0.2514 0.0493 0.156 Uiso 1 1 calc R U . . .
H22B H 1.5057 -0.1677 0.0170 0.156 Uiso 1 1 calc R U . . .
H22C H 1.2986 -0.2447 0.0064 0.156 Uiso 1 1 calc R U . . .
C23 C 1.0180(9) 0.0495(6) 0.05944(19) 0.0611(17) Uani 1 1 d . . . . .
C24 C 0.8253(10) 0.0467(6) 0.0707(2) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.7483 -0.0384 0.0721 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7442(10) 0.1687(7) 0.0800(2) 0.081(2) Uani 1 1 d . . . . .
H25 H 0.6134 0.1649 0.0880 0.097 Uiso 1 1 calc R U . . .
C26 C 0.8558(9) 0.2982(6) 0.07753(19) 0.0612(17) Uani 1 1 d . . . . .
C27 C 1.1277(9) 0.1780(7) 0.0561(2) 0.0692(19) Uani 1 1 d . . . . .
H27 H 1.2574 0.1825 0.0474 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7697(10) 0.4323(7) 0.0875(2) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.8790 0.5056 0.0912 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6492(10) 0.4702(6) 0.0518(2) 0.0655(18) Uani 1 1 d . . . . .
C30 C 0.6527(11) 0.4232(7) 0.1248(2) 0.090(2) Uani 1 1 d . . . . .
H30A H 0.7025 0.3513 0.1407 0.109 Uiso 1 1 calc R U . . .
H30B H 0.5177 0.3907 0.1179 0.109 Uiso 1 1 calc R U . . .
C31 C 0.5720(17) 0.6737(9) 0.1293(3) 0.143(4) Uani 1 1 d . . . . .
H31A H 0.4426 0.6452 0.1191 0.214 Uiso 1 1 calc R U . . .
H31B H 0.6592 0.7001 0.1079 0.214 Uiso 1 1 calc R U . . .
H31C H 0.5659 0.7519 0.1470 0.214 Uiso 1 1 calc R U . . .
C32 C 0.6475(13) 0.5542(8) 0.1510(3) 0.091(2) Uani 1 1 d . . . . .
C33 C 0.8502(17) 0.6031(12) 0.1652(3) 0.160(5) Uani 1 1 d . . . . .
H33A H 0.9315 0.6325 0.1432 0.239 Uiso 1 1 calc R U . . .
H33B H 0.9056 0.5280 0.1782 0.239 Uiso 1 1 calc R U . . .
H33C H 0.8439 0.6802 0.1833 0.239 Uiso 1 1 calc R U . . .
C34 C 0.5105(15) 0.5066(8) 0.1846(2) 0.111(3) Uani 1 1 d . . . . .
H34A H 0.3818 0.4786 0.1732 0.133 Uiso 1 1 calc R U . . .
H34B H 0.5582 0.4233 0.1954 0.133 Uiso 1 1 calc R U . . .
C35 C 0.4817(15) 0.6021(8) 0.2176(3) 0.116(3) Uani 1 1 d . . . . .
H35A H 0.4214 0.6824 0.2080 0.140 Uiso 1 1 calc R U . . .
H35B H 0.6089 0.6353 0.2288 0.140 Uiso 1 1 calc R U . . .
C36 C 0.3544(14) 0.5330(7) 0.2488(3) 0.097(3) Uani 1 1 d . . . . .
C37 C 0.1243(16) 0.5693(8) 0.3031(3) 0.112(3) Uani 1 1 d . U . . .
C38 C -0.0360(19) 0.4562(13) 0.2890(4) 0.190(6) Uani 1 1 d . . . . .
H38A H -0.1161 0.4941 0.2693 0.285 Uiso 1 1 calc R U . . .
H38B H -0.1170 0.4253 0.3109 0.285 Uiso 1 1 calc R U . . .
H38C H 0.0247 0.3785 0.2780 0.285 Uiso 1 1 calc R U . . .
C39 C 0.239(2) 0.5083(12) 0.3354(3) 0.184(5) Uani 1 1 d . U . . .
H39A H 0.2718 0.4170 0.3274 0.277 Uiso 1 1 calc R U . . .
H39B H 0.1612 0.5010 0.3589 0.277 Uiso 1 1 calc R U . . .
H39C H 0.3584 0.5678 0.3404 0.277 Uiso 1 1 calc R U . . .
C40 C 0.031(2) 0.6956(11) 0.3176(4) 0.202(6) Uani 1 1 d . U . . .
H40A H -0.0281 0.7389 0.2958 0.303 Uiso 1 1 calc R U . . .
H40B H 0.1291 0.7609 0.3296 0.303 Uiso 1 1 calc R U . . .
H40C H -0.0692 0.6677 0.3365 0.303 Uiso 1 1 calc R U . . .
C41 C 0.6478(10) 0.9630(6) 0.4479(2) 0.0609(17) Uani 1 1 d . . . . .
C00M C 1.0451(10) 0.2979(6) 0.0657(2) 0.0677(19) Uani 1 1 d . . . . .
H00M H 1.1222 0.3829 0.0640 0.081 Uiso 1 1 calc R U . . .
N1 N 0.7344(7) 1.0587(5) 0.47301(16) 0.0715(16) Uani 1 1 d . . . . .
H1A H 0.6760 1.0786 0.4945 0.086 Uiso 1 1 calc R U . . .
H1B H 0.8485 1.1003 0.4677 0.086 Uiso 1 1 calc R U . . .
N2 N 0.2513(10) 1.1164(5) 0.22856(19) 0.093(2) Uani 1 1 d . . . . .
H2 H 0.2792 1.2042 0.2334 0.112 Uiso 1 1 calc R U . . .
N3 N 0.2502(10) 0.6129(6) 0.2702(2) 0.097(2) Uani 1 1 d . . . . .
H3 H 0.2570 0.6999 0.2642 0.116 Uiso 1 1 calc R U . . .
N4 N 0.7358(8) 0.5622(6) 0.02753(18) 0.0826(18) Uani 1 1 d . . . . .
H4A H 0.6779 0.5810 0.0060 0.099 Uiso 1 1 calc R U . . .
H4B H 0.8503 0.6035 0.0332 0.099 Uiso 1 1 calc R U . . .
O1 O 1.0067(8) 0.2976(4) 0.44529(17) 0.1009(18) Uani 1 1 d . . . . .
O2 O 1.2803(7) 0.4290(4) 0.46306(15) 0.0812(14) Uani 1 1 d . . . . .
O3 O 0.4861(6) 0.9024(4) 0.45474(13) 0.0738(14) Uani 1 1 d . . . . .
O4 O 0.2971(13) 0.9042(5) 0.24750(18) 0.153(3) Uani 1 1 d . . . . .
O5 O 1.0092(8) -0.1981(5) 0.05435(17) 0.1047(18) Uani 1 1 d . . . . .
O6 O 1.2824(7) -0.0683(4) 0.03739(15) 0.0855(15) Uani 1 1 d . . . . .
O7 O 0.4839(6) 0.4076(5) 0.04503(14) 0.0817(15) Uani 1 1 d . . . . .
O8 O 0.3586(11) 0.4067(5) 0.25455(17) 0.134(3) Uani 1 1 d . . . . .


_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
C1 O1 1.205(7) . ?
C1 O2 1.332(8) . ?
C1 C3 1.477(8) . ?
C2 O2 1.440(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.373(8) . ?
C3 C4 1.387(7) . ?
C4 C5 1.364(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(7) . ?
C6 C9 1.524(8) . ?
C7 C8 1.383(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.507(9) . ?
C9 C41 1.524(8) . ?
C9 H9 0.9800 . ?
C10 C11 1.517(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.516(10) . ?
C11 C12 1.521(10) . ?
C11 C14 1.533(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.470(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.226(7) . ?
C16 N2 1.289(9) . ?
C17 C20 1.515(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.499(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.475(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.455(10) . ?
C21 O5 1.212(7) . ?
C21 O6 1.310(8) . ?
C21 C23 1.485(9) . ?
C22 O6 1.456(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.366(8) . ?
C23 C27 1.386(7) . ?
C24 C25 1.377(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(8) . ?
C25 H25 0.9300 . ?
C26 C00M 1.352(8) . ?
C26 C28 1.502(8) . ?
C27 C00M 1.366(8) . ?
C27 H27 0.9300 . ?
C28 C30 1.497(9) . ?
C28 C29 1.532(9) . ?
C28 H28 0.9800 . ?
C29 O7 1.244(7) . ?
C29 N4 1.317(8) . ?
C30 C32 1.532(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.505(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.493(12) . ?
C32 C34 1.523(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.463(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.494(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O8 1.235(7) . ?
C36 N3 1.309(9) . ?
C37 N3 1.451(9) . ?
C37 C40 1.501(11) . ?
C37 C39 1.506(14) . ?
C37 C38 1.535(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O3 1.220(6) . ?
C41 N1 1.339(7) . ?
C00M H00M 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?

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
O1 C1 O2 122.5(6) . . ?
O1 C1 C3 124.0(7) . . ?
O2 C1 C3 113.5(6) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.9(6) . . ?
C8 C3 C1 119.0(6) . . ?
C4 C3 C1 122.2(6) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 C9 120.2(5) . . ?
C7 C6 C9 121.2(5) . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.4(5) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C41 113.4(6) . . ?
C10 C9 C6 112.1(5) . . ?
C41 C9 C6 105.6(5) . . ?
C10 C9 H9 108.5 . . ?
C41 C9 H9 108.5 . . ?
C6 C9 H9 108.5 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
C11 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C13 C11 C10 109.4(6) . . ?
C13 C11 C12 107.8(7) . . ?
C10 C11 C12 112.0(7) . . ?
C13 C11 C14 110.6(7) . . ?
C10 C11 C14 106.0(6) . . ?
C12 C11 C14 111.0(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 118.7(6) . . ?
C15 C14 H14A 107.6 . . ?
C11 C14 H14A 107.6 . . ?
C15 C14 H14B 107.6 . . ?
C11 C14 H14B 107.6 . . ?
H14A C14 H14B 107.1 . . ?
C14 C15 C16 112.4(7) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 N2 121.8(8) . . ?
O4 C16 C15 120.6(7) . . ?
N2 C16 C15 117.5(6) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C19 112.8(9) . . ?
N2 C20 C18 105.0(7) . . ?
C19 C20 C18 111.4(10) . . ?
N2 C20 C17 107.4(9) . . ?
C19 C20 C17 110.8(9) . . ?
C18 C20 C17 109.1(12) . . ?
O5 C21 O6 123.3(7) . . ?
O5 C21 C23 123.3(7) . . ?
O6 C21 C23 113.3(6) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 118.6(6) . . ?
C24 C23 C21 118.9(6) . . ?
C27 C23 C21 122.5(6) . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C00M C26 C25 117.2(6) . . ?
C00M C26 C28 121.2(6) . . ?
C25 C26 C28 121.6(6) . . ?
C00M C27 C23 119.9(6) . . ?
C00M C27 H27 120.0 . . ?
C23 C27 H27 120.0 . . ?
C30 C28 C26 112.4(6) . . ?
C30 C28 C29 113.1(6) . . ?
C26 C28 C29 107.3(5) . . ?
C30 C28 H28 107.9 . . ?
C26 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
O7 C29 N4 122.5(7) . . ?
O7 C29 C28 120.5(6) . . ?
N4 C29 C28 116.8(6) . . ?
C28 C30 C32 119.1(6) . . ?
C28 C30 H30A 107.5 . . ?
C32 C30 H30A 107.5 . . ?
C28 C30 H30B 107.5 . . ?
C32 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 107.1(8) . . ?
C33 C32 C34 112.1(8) . . ?
C31 C32 C34 111.2(7) . . ?
C33 C32 C30 110.1(7) . . ?
C31 C32 C30 112.3(8) . . ?
C34 C32 C30 104.1(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 119.9(7) . . ?
C35 C34 H34A 107.3 . . ?
C32 C34 H34A 107.3 . . ?
C35 C34 H34B 107.3 . . ?
C32 C34 H34B 107.3 . . ?
H34A C34 H34B 106.9 . . ?
C34 C35 C36 111.9(7) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O8 C36 N3 123.2(8) . . ?
O8 C36 C35 119.5(7) . . ?
N3 C36 C35 117.2(6) . . ?
N3 C37 C40 107.3(7) . . ?
N3 C37 C39 111.4(9) . . ?
C40 C37 C39 111.2(10) . . ?
N3 C37 C38 109.4(8) . . ?
C40 C37 C38 109.7(10) . . ?
C39 C37 C38 107.8(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 N1 121.3(6) . . ?
O3 C41 C9 121.3(6) . . ?
N1 C41 C9 117.2(5) . . ?
C26 C00M C27 122.7(6) . . ?
C26 C00M H00M 118.6 . . ?
C27 C00M H00M 118.6 . . ?
C41 N1 H1A 120.0 . . ?
C41 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C16 N2 C20 126.8(6) . . ?
C16 N2 H2 116.6 . . ?
C20 N2 H2 116.6 . . ?
C36 N3 C37 126.4(6) . . ?
C36 N3 H3 116.8 . . ?
C37 N3 H3 116.8 . . ?
C29 N4 H4A 120.0 . . ?
C29 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O2 C2 117.0(5) . . ?
C21 O6 C22 117.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C3 C8 4.8(10) . . . . ?
O2 C1 C3 C8 -176.2(6) . . . . ?
O1 C1 C3 C4 -176.0(7) . . . . ?
O2 C1 C3 C4 3.0(9) . . . . ?
C8 C3 C4 C5 -2.0(10) . . . . ?
C1 C3 C4 C5 178.8(6) . . . . ?
C3 C4 C5 C6 2.5(10) . . . . ?
C4 C5 C6 C7 -1.5(10) . . . . ?
C4 C5 C6 C9 179.2(6) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C9 C6 C7 C8 179.5(6) . . . . ?
C4 C3 C8 C7 0.7(10) . . . . ?
C1 C3 C8 C7 179.9(6) . . . . ?
C6 C7 C8 C3 0.2(10) . . . . ?
C5 C6 C9 C10 135.1(6) . . . . ?
C7 C6 C9 C10 -44.2(8) . . . . ?
C5 C6 C9 C41 -101.0(6) . . . . ?
C7 C6 C9 C41 79.7(7) . . . . ?
C41 C9 C10 C11 89.4(7) . . . . ?
C6 C9 C10 C11 -151.1(6) . . . . ?
C9 C10 C11 C13 63.5(9) . . . . ?
C9 C10 C11 C12 -55.9(9) . . . . ?
C9 C10 C11 C14 -177.2(6) . . . . ?
C13 C11 C14 C15 -57.2(10) . . . . ?
C10 C11 C14 C15 -175.7(8) . . . . ?
C12 C11 C14 C15 62.5(10) . . . . ?
C11 C14 C15 C16 178.0(7) . . . . ?
C14 C15 C16 O4 -19.5(13) . . . . ?
C14 C15 C16 N2 164.7(8) . . . . ?
O5 C21 C23 C24 -6.0(10) . . . . ?
O6 C21 C23 C24 176.6(6) . . . . ?
O5 C21 C23 C27 176.3(7) . . . . ?
O6 C21 C23 C27 -1.2(10) . . . . ?
C27 C23 C24 C25 -2.4(10) . . . . ?
C21 C23 C24 C25 179.8(7) . . . . ?
C23 C24 C25 C26 1.0(11) . . . . ?
C24 C25 C26 C00M 0.0(10) . . . . ?
C24 C25 C26 C28 180.0(7) . . . . ?
C24 C23 C27 C00M 2.8(10) . . . . ?
C21 C23 C27 C00M -179.5(6) . . . . ?
C00M C26 C28 C30 -135.0(7) . . . . ?
C25 C26 C28 C30 45.1(9) . . . . ?
C00M C26 C28 C29 100.1(7) . . . . ?
C25 C26 C28 C29 -79.9(8) . . . . ?
C30 C28 C29 O7 -48.0(8) . . . . ?
C26 C28 C29 O7 76.5(7) . . . . ?
C30 C28 C29 N4 137.4(6) . . . . ?
C26 C28 C29 N4 -98.1(7) . . . . ?
C26 C28 C30 C32 147.7(7) . . . . ?
C29 C28 C30 C32 -90.6(8) . . . . ?
C28 C30 C32 C33 -61.8(10) . . . . ?
C28 C30 C32 C31 57.5(10) . . . . ?
C28 C30 C32 C34 177.9(7) . . . . ?
C33 C32 C34 C35 56.0(11) . . . . ?
C31 C32 C34 C35 -63.8(12) . . . . ?
C30 C32 C34 C35 175.0(9) . . . . ?
C32 C34 C35 C36 -175.8(8) . . . . ?
C34 C35 C36 O8 31.9(13) . . . . ?
C34 C35 C36 N3 -151.5(9) . . . . ?
C10 C9 C41 O3 46.4(8) . . . . ?
C6 C9 C41 O3 -76.7(7) . . . . ?
C10 C9 C41 N1 -137.9(6) . . . . ?
C6 C9 C41 N1 98.9(6) . . . . ?
C25 C26 C00M C27 0.4(10) . . . . ?
C28 C26 C00M C27 -179.6(6) . . . . ?
C23 C27 C00M C26 -1.8(11) . . . . ?
O4 C16 N2 C20 1.3(15) . . . . ?
C15 C16 N2 C20 177.0(9) . . . . ?
C19 C20 N2 C16 -59.3(13) . . . . ?
C18 C20 N2 C16 179.2(10) . . . . ?
C17 C20 N2 C16 63.2(13) . . . . ?
O8 C36 N3 C37 -0.6(15) . . . . ?
C35 C36 N3 C37 -177.0(9) . . . . ?
C40 C37 N3 C36 -178.2(10) . . . . ?
C39 C37 N3 C36 59.8(12) . . . . ?
C38 C37 N3 C36 -59.3(13) . . . . ?
O1 C1 O2 C2 -3.2(10) . . . . ?
C3 C1 O2 C2 177.8(6) . . . . ?
O5 C21 O6 C22 3.4(10) . . . . ?
C23 C21 O6 C22 -179.1(6) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.053



