# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_mo_VA145_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2473103'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 N2 O3'
_chemical_formula_sum            'C20 H34 N2 O3'
_chemical_formula_weight         350.49

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   6.2400(15)
_cell_length_b                   9.810(2)
_cell_length_c                   17.335(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.269(8)
_cell_angle_gamma                90
_cell_volume                     1059.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6171
_cell_measurement_theta_min      2.3535
_cell_measurement_theta_max      23.0295

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III C14'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            14116
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4313
_reflns_number_gt                3441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.982

_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       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2019)'
_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)+(0.0492P)²+0.0595P] 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_abs_structure_details 
;
 Flack x determined using 1356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4313
_refine_ls_number_parameters     264
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_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 0.4278(8) 0.8256(4) 0.2138(2) 0.1027(12) Uani 1 1 d . . . . .
H1A H 0.488420 0.842003 0.164360 0.123 Uiso 1 1 calc R U . . .
H1B H 0.498978 0.873122 0.257143 0.123 Uiso 1 1 calc R U . . .
C2 C 0.1926(7) 0.8064(5) 0.2145(2) 0.1089(14) Uani 1 1 d . . . . .
H2A H 0.109776 0.810795 0.165501 0.131 Uiso 1 1 calc R U . . .
H2B H 0.120339 0.841930 0.258331 0.131 Uiso 1 1 calc R U . . .
C3 C 0.3402(5) 0.6885(3) 0.22806(15) 0.0645(7) Uani 1 1 d . . . . .
H3 H 0.346604 0.621820 0.186164 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5776(4) 0.5794(2) 0.32593(13) 0.0451(5) Uani 1 1 d . . . . .
H4 H 0.689931 0.636487 0.305436 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5925(4) 0.4365(2) 0.29568(13) 0.0462(5) Uani 1 1 d . . . . .
C6 C 0.2961(4) 0.4267(3) 0.37227(14) 0.0556(6) Uani 1 1 d . . . . .
H6 H 0.184156 0.365214 0.389163 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1972(4) 0.5370(3) 0.32172(15) 0.0619(7) Uani 1 1 d . . . . .
H7A H 0.137020 0.497875 0.273861 0.074 Uiso 1 1 calc R U . . .
H7B H 0.082376 0.581119 0.347726 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4139(4) 0.4905(3) 0.44148(13) 0.0510(6) Uani 1 1 d . . . . .
H8 H 0.315280 0.544551 0.471163 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5943(3) 0.5809(2) 0.41311(13) 0.0464(5) Uani 1 1 d . . . . .
H9 H 0.582871 0.674026 0.432865 0.056 Uiso 1 1 calc R U . . .
C10 C 0.7292(4) 0.4426(3) 0.51018(14) 0.0551(6) Uani 1 1 d . . . . .
C11 C 0.7223(6) 0.5362(4) 0.57931(16) 0.0820(9) Uani 1 1 d . . . . .
H11A H 0.861759 0.575214 0.590350 0.123 Uiso 1 1 calc R U . . .
H11B H 0.680646 0.485105 0.623258 0.123 Uiso 1 1 calc R U . . .
H11C H 0.620036 0.607661 0.568222 0.123 Uiso 1 1 calc R U . . .
C12 C 0.8814(5) 0.3268(3) 0.52246(19) 0.0763(8) Uani 1 1 d . . . . .
H12A H 0.874685 0.269436 0.477522 0.114 Uiso 1 1 calc R U . . .
H12B H 0.843169 0.274866 0.566542 0.114 Uiso 1 1 calc R U . . .
H12C H 1.024665 0.361427 0.531226 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7276(4) 0.2645(3) 0.21088(15) 0.0570(6) Uani 1 1 d . . . . .
C14 C 0.5063(5) 0.2069(3) 0.18564(18) 0.0728(8) Uani 1 1 d . . . . .
H14A H 0.422547 0.276248 0.159011 0.109 Uiso 1 1 calc R U . . .
H14B H 0.434631 0.177708 0.230319 0.109 Uiso 1 1 calc R U . . .
H14C H 0.523160 0.130699 0.151774 0.109 Uiso 1 1 calc R U . . .
C15 C 0.8357(6) 0.1703(3) 0.27169(19) 0.0809(9) Uani 1 1 d . . . . .
H15A H 0.852251 0.081114 0.249983 0.121 Uiso 1 1 calc R U . . .
H15B H 0.748574 0.164397 0.315446 0.121 Uiso 1 1 calc R U . . .
H15C H 0.974244 0.206178 0.287801 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8783(4) 0.2749(3) 0.14397(16) 0.0678(8) Uani 1 1 d . . . . .
H16A H 1.013083 0.311238 0.165796 0.081 Uiso 1 1 calc R U . . .
H16B H 0.907245 0.182248 0.128030 0.081 Uiso 1 1 calc R U . . .
C17 C 0.8230(5) 0.3562(4) 0.06968(16) 0.0783(9) Uani 1 1 d . . . . .
C18 C 1.0344(16) 0.3731(12) 0.0285(5) 0.109(3) Uani 0.798(11) 1 d . U P A 1
H18A H 1.105196 0.286470 0.026009 0.164 Uiso 0.798(11) 1 calc R U P A 1
H18B H 1.126048 0.436477 0.056698 0.164 Uiso 0.798(11) 1 calc R U P A 1
H18C H 1.003196 0.406824 -0.022941 0.164 Uiso 0.798(11) 1 calc R U P A 1
C19 C 0.7232(14) 0.4907(7) 0.0819(3) 0.110(2) Uani 0.798(11) 1 d . U P A 1
H19A H 0.702195 0.536905 0.033190 0.164 Uiso 0.798(11) 1 calc R U P A 1
H19B H 0.815521 0.544195 0.116153 0.164 Uiso 0.798(11) 1 calc R U P A 1
H19C H 0.587198 0.478286 0.104108 0.164 Uiso 0.798(11) 1 calc R U P A 1
C20 C 0.6714(9) 0.2691(9) 0.0142(3) 0.115(2) Uani 0.798(11) 1 d . U P A 1
H20D H 0.649869 0.315070 -0.034476 0.172 Uiso 0.798(11) 1 calc R U P A 1
H20E H 0.535674 0.257160 0.036800 0.172 Uiso 0.798(11) 1 calc R U P A 1
H20F H 0.735544 0.181635 0.006375 0.172 Uiso 0.798(11) 1 calc R U P A 1
C18D C 0.981(8) 0.332(7) 0.010(3) 0.139(12) Uani 0.202(11) 1 d . U P A 2
H18D H 0.973837 0.405323 -0.026900 0.209 Uiso 0.202(11) 1 calc R U P A 2
H18E H 0.949049 0.247556 -0.016104 0.209 Uiso 0.202(11) 1 calc R U P A 2
H18F H 1.123407 0.327900 0.034214 0.209 Uiso 0.202(11) 1 calc R U P A 2
C19D C 0.877(6) 0.517(3) 0.0978(13) 0.120(8) Uani 0.202(11) 1 d . U P A 2
H19D H 0.874116 0.575851 0.053297 0.180 Uiso 0.202(11) 1 calc R U P A 2
H19E H 1.017157 0.521047 0.123862 0.180 Uiso 0.202(11) 1 calc R U P A 2
H19F H 0.771780 0.547395 0.132228 0.180 Uiso 0.202(11) 1 calc R U P A 2
C20D C 0.595(4) 0.367(3) 0.0337(13) 0.114(7) Uani 0.202(11) 1 d . U P A 2
H20A H 0.597150 0.412439 -0.015377 0.171 Uiso 0.202(11) 1 calc R U P A 2
H20B H 0.508185 0.418710 0.067314 0.171 Uiso 0.202(11) 1 calc R U P A 2
H20C H 0.535183 0.277636 0.026510 0.171 Uiso 0.202(11) 1 calc R U P A 2
N1 N 0.3633(3) 0.6373(2) 0.30510(11) 0.0528(5) Uani 1 1 d . . . . .
N2 N 0.7178(3) 0.4022(2) 0.24482(11) 0.0484(5) Uani 1 1 d . . . . .
O1 O 0.4463(3) 0.35194(17) 0.32802(10) 0.0565(4) Uani 1 1 d . . . . .
O2 O 0.5208(3) 0.39106(18) 0.48960(10) 0.0615(5) Uani 1 1 d . . . . .
O3 O 0.7855(2) 0.51679(17) 0.44388(9) 0.0521(4) 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 C3 1.478(5) . ?
C1 C2 1.480(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.489(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.426(3) . ?
C3 H3 0.9800 . ?
C4 N1 1.479(3) . ?
C4 C5 1.501(3) . ?
C4 C9 1.509(3) . ?
C4 H4 0.9800 . ?
C5 N2 1.257(3) . ?
C5 O1 1.376(3) . ?
C6 O1 1.444(3) . ?
C6 C7 1.503(4) . ?
C6 C8 1.507(3) . ?
C6 H6 0.9800 . ?
C7 N1 1.470(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.425(3) . ?
C8 C9 1.535(3) . ?
C8 H8 0.9800 . ?
C9 O3 1.425(3) . ?
C9 H9 0.9800 . ?
C10 O3 1.421(3) . ?
C10 O2 1.422(3) . ?
C10 C12 1.488(4) . ?
C10 C11 1.512(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.476(3) . ?
C13 C15 1.529(4) . ?
C13 C14 1.532(4) . ?
C13 C16 1.538(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.538(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.479(7) . ?
C17 C18D 1.49(5) . ?
C17 C20D 1.53(2) . ?
C17 C18 1.544(10) . ?
C17 C20 1.564(6) . ?
C17 C19D 1.68(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C18D H18D 0.9600 . ?
C18D H18E 0.9600 . ?
C18D H18F 0.9600 . ?
C19D H19D 0.9600 . ?
C19D H19E 0.9600 . ?
C19D H19F 0.9600 . ?
C20D H20A 0.9600 . ?
C20D H20B 0.9600 . ?
C20D H20C 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
C3 C1 C2 60.5(3) . . ?
C3 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C1 H1B 117.7 . . ?
C2 C1 H1B 117.7 . . ?
H1A C1 H1B 114.8 . . ?
C1 C2 C3 59.7(2) . . ?
C1 C2 H2A 117.8 . . ?
C3 C2 H2A 117.8 . . ?
C1 C2 H2B 117.8 . . ?
C3 C2 H2B 117.8 . . ?
H2A C2 H2B 114.9 . . ?
N1 C3 C1 117.3(2) . . ?
N1 C3 C2 116.7(3) . . ?
C1 C3 C2 59.8(3) . . ?
N1 C3 H3 116.9 . . ?
C1 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
N1 C4 C5 110.31(18) . . ?
N1 C4 C9 104.53(17) . . ?
C5 C4 C9 110.91(18) . . ?
N1 C4 H4 110.3 . . ?
C5 C4 H4 110.3 . . ?
C9 C4 H4 110.3 . . ?
N2 C5 O1 125.3(2) . . ?
N2 C5 C4 123.3(2) . . ?
O1 C5 C4 111.38(19) . . ?
O1 C6 C7 108.3(2) . . ?
O1 C6 C8 109.38(19) . . ?
C7 C6 C8 109.3(2) . . ?
O1 C6 H6 110.0 . . ?
C7 C6 H6 110.0 . . ?
C8 C6 H6 110.0 . . ?
N1 C7 C6 109.01(19) . . ?
N1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C6 111.8(2) . . ?
O2 C8 C9 104.80(18) . . ?
C6 C8 C9 108.55(19) . . ?
O2 C8 H8 110.5 . . ?
C6 C8 H8 110.5 . . ?
C9 C8 H8 110.5 . . ?
O3 C9 C4 112.29(18) . . ?
O3 C9 C8 103.83(18) . . ?
C4 C9 C8 107.75(18) . . ?
O3 C9 H9 110.9 . . ?
C4 C9 H9 110.9 . . ?
C8 C9 H9 110.9 . . ?
O3 C10 O2 104.12(18) . . ?
O3 C10 C12 108.7(2) . . ?
O2 C10 C12 109.4(2) . . ?
O3 C10 C11 110.5(2) . . ?
O2 C10 C11 110.3(2) . . ?
C12 C10 C11 113.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 107.8(2) . . ?
N2 C13 C14 113.2(2) . . ?
C15 C13 C14 109.2(3) . . ?
N2 C13 C16 106.3(2) . . ?
C15 C13 C16 107.2(2) . . ?
C14 C13 C16 112.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 123.3(2) . . ?
C17 C16 H16A 106.5 . . ?
C13 C16 H16A 106.5 . . ?
C17 C16 H16B 106.5 . . ?
C13 C16 H16B 106.5 . . ?
H16A C16 H16B 106.5 . . ?
C18D C17 C20D 112(2) . . ?
C19 C17 C16 114.8(3) . . ?
C18D C17 C16 112(3) . . ?
C20D C17 C16 122.6(10) . . ?
C19 C17 C18 110.4(6) . . ?
C16 C17 C18 106.6(5) . . ?
C19 C17 C20 109.3(4) . . ?
C16 C17 C20 109.3(4) . . ?
C18 C17 C20 106.1(4) . . ?
C18D C17 C19D 103(3) . . ?
C20D C17 C19D 102.7(17) . . ?
C16 C17 C19D 102.3(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20D 109.5 . . ?
C17 C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C17 C20 H20F 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C17 C18D H18D 109.5 . . ?
C17 C18D H18E 109.5 . . ?
H18D C18D H18E 109.5 . . ?
C17 C18D H18F 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18E C18D H18F 109.5 . . ?
C17 C19D H19D 109.5 . . ?
C17 C19D H19E 109.5 . . ?
H19D C19D H19E 109.5 . . ?
C17 C19D H19F 109.5 . . ?
H19D C19D H19F 109.5 . . ?
H19E C19D H19F 109.5 . . ?
C17 C20D H20A 109.5 . . ?
C17 C20D H20B 109.5 . . ?
H20A C20D H20B 109.5 . . ?
C17 C20D H20C 109.5 . . ?
H20A C20D H20C 109.5 . . ?
H20B C20D H20C 109.5 . . ?
C3 N1 C7 112.62(19) . . ?
C3 N1 C4 113.9(2) . . ?
C7 N1 C4 109.43(19) . . ?
C5 N2 C13 124.5(2) . . ?
C5 O1 C6 112.07(18) . . ?
C10 O2 C8 107.11(17) . . ?
C10 O3 C9 106.75(17) . . ?

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
C2 C1 C3 N1 -106.6(3) . . . . ?
C1 C2 C3 N1 107.5(3) . . . . ?
N1 C4 C5 N2 115.0(2) . . . . ?
C9 C4 C5 N2 -129.7(2) . . . . ?
N1 C4 C5 O1 -62.2(2) . . . . ?
C9 C4 C5 O1 53.1(2) . . . . ?
O1 C6 C7 N1 -66.9(2) . . . . ?
C8 C6 C7 N1 52.2(3) . . . . ?
O1 C6 C8 O2 -58.6(3) . . . . ?
C7 C6 C8 O2 -176.91(19) . . . . ?
O1 C6 C8 C9 56.6(2) . . . . ?
C7 C6 C8 C9 -61.8(3) . . . . ?
N1 C4 C9 O3 174.83(17) . . . . ?
C5 C4 C9 O3 56.0(2) . . . . ?
N1 C4 C9 C8 61.1(2) . . . . ?
C5 C4 C9 C8 -57.8(2) . . . . ?
O2 C8 C9 O3 4.0(2) . . . . ?
C6 C8 C9 O3 -115.7(2) . . . . ?
O2 C8 C9 C4 123.27(19) . . . . ?
C6 C8 C9 C4 3.6(3) . . . . ?
N2 C13 C16 C17 -67.5(3) . . . . ?
C15 C13 C16 C17 177.5(3) . . . . ?
C14 C13 C16 C17 57.2(4) . . . . ?
C13 C16 C17 C19 42.6(6) . . . . ?
C13 C16 C17 C18D -171(2) . . . . ?
C13 C16 C17 C20D -34.6(16) . . . . ?
C13 C16 C17 C18 165.1(5) . . . . ?
C13 C16 C17 C20 -80.6(4) . . . . ?
C13 C16 C17 C19D 79.4(14) . . . . ?
C1 C3 N1 C7 154.0(3) . . . . ?
C2 C3 N1 C7 85.9(3) . . . . ?
C1 C3 N1 C4 -80.6(3) . . . . ?
C2 C3 N1 C4 -148.7(3) . . . . ?
C6 C7 N1 C3 142.3(2) . . . . ?
C6 C7 N1 C4 14.5(3) . . . . ?
C5 C4 N1 C3 -81.0(2) . . . . ?
C9 C4 N1 C3 159.7(2) . . . . ?
C5 C4 N1 C7 46.1(2) . . . . ?
C9 C4 N1 C7 -73.2(2) . . . . ?
O1 C5 N2 C13 0.4(4) . . . . ?
C4 C5 N2 C13 -176.5(2) . . . . ?
C15 C13 N2 C5 -73.2(3) . . . . ?
C14 C13 N2 C5 47.7(3) . . . . ?
C16 C13 N2 C5 172.2(2) . . . . ?
N2 C5 O1 C6 -167.9(2) . . . . ?
C4 C5 O1 C6 9.3(2) . . . . ?
C7 C6 O1 C5 53.0(2) . . . . ?
C8 C6 O1 C5 -66.0(2) . . . . ?
O3 C10 O2 C8 -34.2(2) . . . . ?
C12 C10 O2 C8 -150.2(2) . . . . ?
C11 C10 O2 C8 84.4(2) . . . . ?
C6 C8 O2 C10 135.8(2) . . . . ?
C9 C8 O2 C10 18.4(2) . . . . ?
O2 C10 O3 C9 37.0(2) . . . . ?
C12 C10 O3 C9 153.5(2) . . . . ?
C11 C10 O3 C9 -81.5(3) . . . . ?
C4 C9 O3 C10 -141.1(2) . . . . ?
C8 C9 O3 C10 -25.0(2) . . . . ?

_refine_diff_density_max         0.125
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.026

