# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_rde_gm_23_om
_database_code_depnum_ccdc_archive 'CCDC 2087456'
loop_
_audit_author_name
_audit_author_address
'AKHILESH KUMAR'
;INDIAN INSTITUTE OF TECHNOLOGY
India
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N2 O4'
_chemical_formula_sum            'C28 H30 N2 O4'
_chemical_formula_weight         458.54
_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                   8.3294(19)
_cell_length_b                   9.907(2)
_cell_length_c                   16.337(4)
_cell_angle_alpha                75.760(3)
_cell_angle_beta                 78.824(3)
_cell_angle_gamma                69.309(3)
_cell_volume                     1213.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   27.055
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1038 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8858.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6604
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.055
_diffrn_reflns_theta_min         1.295
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focused sealed tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3728
_reflns_number_total             5317
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+0.3102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
 C24(H24)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.034
;
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 0.31716(16) 0.67561(14) 0.35201(9) 0.0541(3) Uani 1 1 d . . . . .
O2 O 0.60040(17) 0.55899(17) 0.33509(10) 0.0670(4) Uani 1 1 d . . . . .
O3 O 0.58305(19) 0.18684(16) 0.15559(10) 0.0659(4) Uani 1 1 d . . . . .
O4 O 0.78037(19) 0.06164(14) 0.24480(10) 0.0619(4) Uani 1 1 d . . . . .
N1 N 0.84847(17) 0.47539(15) 0.14395(9) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.96886(18) 0.38393(16) 0.31015(9) 0.0420(3) Uani 1 1 d . . . . .
H2 H 0.879090 0.460393 0.313302 0.050 Uiso 1 1 calc R U . . .
C1 C 1.3959(3) 0.1977(2) 0.43757(14) 0.0620(6) Uani 1 1 d . . . . .
H1 H 1.494360 0.151259 0.465292 0.074 Uiso 1 1 calc R U . . .
C2 C 1.3709(3) 0.1379(2) 0.37518(13) 0.0530(5) Uani 1 1 d . . . . .
H2A H 1.452337 0.052620 0.360297 0.064 Uiso 1 1 calc R U . . .
C3 C 1.2208(2) 0.20737(18) 0.33446(11) 0.0403(4) Uani 1 1 d . . . . .
C4 C 1.1553(2) 0.17978(18) 0.26713(11) 0.0395(4) Uani 1 1 d . . . . .
C5 C 1.0024(2) 0.28946(17) 0.25482(10) 0.0371(4) Uani 1 1 d . . . . .
C6 C 0.8841(2) 0.32400(17) 0.18952(10) 0.0367(4) Uani 1 1 d . . . . .
H6 H 0.937316 0.257827 0.148941 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6967(2) 0.31736(18) 0.22431(11) 0.0386(4) Uani 1 1 d . . . . .
H7 H 0.679950 0.308716 0.286204 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5661(2) 0.46398(18) 0.18429(11) 0.0395(4) Uani 1 1 d . . . . .
H8 H 0.517418 0.442826 0.140705 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4152(2) 0.5339(2) 0.24666(12) 0.0458(4) Uani 1 1 d . . . . .
H9A H 0.333113 0.615694 0.214324 0.055 Uiso 1 1 calc R U . . .
H9B H 0.357494 0.462016 0.274221 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4587(2) 0.58878(19) 0.31426(12) 0.0456(4) Uani 1 1 d . . . . .
C11 C 0.3376(3) 0.7276(3) 0.42365(15) 0.0664(6) Uani 1 1 d . . . . .
H11A H 0.420448 0.780782 0.406475 0.080 Uiso 1 1 calc R U . . .
H11B H 0.380017 0.645006 0.468905 0.080 Uiso 1 1 calc R U . . .
C12 C 0.1662(3) 0.8265(3) 0.45418(18) 0.0822(7) Uani 1 1 d . . . . .
H12A H 0.127249 0.909929 0.409748 0.123 Uiso 1 1 calc R U . . .
H12B H 0.176661 0.859426 0.502881 0.123 Uiso 1 1 calc R U . . .
H12C H 0.084221 0.773887 0.469569 0.123 Uiso 1 1 calc R U . . .
C13 C 0.6770(2) 0.55676(18) 0.13947(10) 0.0387(4) Uani 1 1 d . . . . .
C14 C 0.6616(2) 0.69478(19) 0.09322(11) 0.0423(4) Uani 1 1 d . . . . .
C15 C 0.8358(2) 0.69806(19) 0.06788(10) 0.0421(4) Uani 1 1 d . . . . .
C16 C 0.9502(2) 0.55886(19) 0.09985(10) 0.0397(4) Uani 1 1 d . . . . .
C17 C 1.1293(2) 0.5245(2) 0.08556(11) 0.0481(4) Uani 1 1 d . . . . .
H17 H 1.202505 0.431583 0.106495 0.058 Uiso 1 1 calc R U . . .
C18 C 1.1928(3) 0.6353(2) 0.03871(12) 0.0565(5) Uani 1 1 d . . . . .
H18 H 1.311686 0.616422 0.027379 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0827(3) 0.7746(2) 0.00812(12) 0.0575(5) Uani 1 1 d . . . . .
H19 H 1.129763 0.847316 -0.021944 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9059(3) 0.8071(2) 0.02132(12) 0.0518(5) Uani 1 1 d . . . . .
H20 H 0.834173 0.900166 -0.000393 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5010(3) 0.8175(2) 0.06945(14) 0.0586(5) Uani 1 1 d . . . . .
H21A H 0.492981 0.829093 0.010133 0.088 Uiso 1 1 calc R U . . .
H21B H 0.505158 0.907014 0.080333 0.088 Uiso 1 1 calc R U . . .
H21C H 0.401941 0.794988 0.102609 0.088 Uiso 1 1 calc R U . . .
C22 C 1.1016(2) 0.33632(19) 0.35923(10) 0.0396(4) Uani 1 1 d . . . . .
C23 C 1.2763(3) 0.3266(2) 0.45990(13) 0.0601(5) Uani 1 1 d . . . . .
H23 H 1.296799 0.364867 0.501968 0.072 Uiso 1 1 calc R U . . .
C24 C 1.1287(3) 0.3979(2) 0.42077(11) 0.0514(5) Uani 1 1 d . . . . .
H24 H 1.049661 0.484592 0.435081 0.062 Uiso 1 1 calc R U . . .
C25 C 1.2418(3) 0.0588(2) 0.21855(14) 0.0556(5) Uani 1 1 d . . . . .
H25A H 1.163423 0.056841 0.183188 0.083 Uiso 1 1 calc R U . . .
H25B H 1.275192 -0.033461 0.257535 0.083 Uiso 1 1 calc R U . . .
H25C H 1.342603 0.075232 0.183625 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6759(2) 0.1843(2) 0.20365(12) 0.0449(4) Uani 1 1 d . . . . .
C27 C 0.7832(4) -0.0754(3) 0.2249(2) 0.0801(8) Uani 1 1 d . . . . .
C28 C 0.9015(5) -0.1959(3) 0.2725(3) 0.1459(18) Uani 1 1 d . . . . .
H28A H 1.015534 -0.188165 0.256636 0.219 Uiso 1 1 calc R U . . .
H28B H 0.900755 -0.286164 0.260961 0.219 Uiso 1 1 calc R U . . .
H28C H 0.868364 -0.195089 0.332045 0.219 Uiso 1 1 calc R U . . .
H27A H 0.681(7) -0.101(6) 0.258(3) 0.23(2) Uiso 1 1 d . . . . .
H27B H 0.811(6) -0.076(5) 0.165(3) 0.22(2) Uiso 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
O1 C10 1.332(2) . ?
O1 C11 1.449(2) . ?
O2 C10 1.206(2) . ?
O3 C26 1.195(2) . ?
O4 C26 1.328(2) . ?
O4 C27 1.463(3) . ?
N1 C6 1.454(2) . ?
N1 C13 1.376(2) . ?
N1 C16 1.373(2) . ?
N2 H2 0.8600 . ?
N2 C5 1.380(2) . ?
N2 C22 1.370(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C1 C23 1.394(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.403(2) . ?
C3 C4 1.438(2) . ?
C3 C22 1.408(2) . ?
C4 C5 1.363(2) . ?
C4 C25 1.490(2) . ?
C5 C6 1.489(2) . ?
C6 H6 0.9800 . ?
C6 C7 1.573(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.553(2) . ?
C7 C26 1.511(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.527(2) . ?
C8 C13 1.497(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.496(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.491(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.365(2) . ?
C14 C15 1.440(3) . ?
C14 C21 1.496(2) . ?
C15 C16 1.411(2) . ?
C15 C20 1.398(2) . ?
C16 C17 1.394(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 C28 1.418(4) . ?
C27 H27A 0.99(5) . ?
C27 H27B 0.97(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C10 O1 C11 117.13(15) . . ?
C26 O4 C27 115.77(17) . . ?
C13 N1 C6 116.15(13) . . ?
C16 N1 C6 134.11(14) . . ?
C16 N1 C13 109.69(14) . . ?
C5 N2 H2 125.5 . . ?
C22 N2 H2 125.5 . . ?
C22 N2 C5 109.04(14) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C23 121.28(19) . . ?
C23 C1 H1 119.4 . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.06(19) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 C4 134.28(17) . . ?
C2 C3 C22 118.24(16) . . ?
C22 C3 C4 107.45(14) . . ?
C3 C4 C25 126.57(15) . . ?
C5 C4 C3 106.13(15) . . ?
C5 C4 C25 127.26(16) . . ?
N2 C5 C6 119.54(14) . . ?
C4 C5 N2 110.08(14) . . ?
C4 C5 C6 130.18(16) . . ?
N1 C6 C5 111.37(13) . . ?
N1 C6 H6 109.2 . . ?
N1 C6 C7 101.73(12) . . ?
C5 C6 H6 109.2 . . ?
C5 C6 C7 115.91(14) . . ?
C7 C6 H6 109.2 . . ?
C6 C7 H7 108.9 . . ?
C8 C7 C6 107.80(13) . . ?
C8 C7 H7 108.9 . . ?
C26 C7 C6 109.69(14) . . ?
C26 C7 H7 108.9 . . ?
C26 C7 C8 112.61(14) . . ?
C7 C8 H8 107.4 . . ?
C9 C8 C7 114.74(14) . . ?
C9 C8 H8 107.4 . . ?
C13 C8 C7 103.86(13) . . ?
C13 C8 H8 107.4 . . ?
C13 C8 C9 115.55(14) . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 C8 116.52(14) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
O1 C10 C9 110.94(15) . . ?
O2 C10 O1 122.51(17) . . ?
O2 C10 C9 126.54(17) . . ?
O1 C11 H11A 110.0 . . ?
O1 C11 H11B 110.0 . . ?
O1 C11 C12 108.40(18) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C8 109.81(14) . . ?
C14 C13 N1 110.29(15) . . ?
C14 C13 C8 139.86(16) . . ?
C13 C14 C15 105.44(15) . . ?
C13 C14 C21 128.65(17) . . ?
C15 C14 C21 125.86(16) . . ?
C16 C15 C14 108.36(15) . . ?
C20 C15 C14 133.32(17) . . ?
C20 C15 C16 118.32(17) . . ?
N1 C16 C15 106.21(15) . . ?
N1 C16 C17 130.80(16) . . ?
C17 C16 C15 122.98(16) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.67(18) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.47(19) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.55(18) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 118.98(19) . . ?
C19 C20 H20 120.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C3 107.29(14) . . ?
N2 C22 C24 130.10(17) . . ?
C24 C22 C3 122.57(16) . . ?
C1 C23 H23 119.5 . . ?
C24 C23 C1 121.08(19) . . ?
C24 C23 H23 119.5 . . ?
C22 C24 H24 121.1 . . ?
C23 C24 C22 117.74(19) . . ?
C23 C24 H24 121.1 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 123.94(17) . . ?
O3 C26 C7 125.74(17) . . ?
O4 C26 C7 110.29(15) . . ?
O4 C27 H27A 108(3) . . ?
O4 C27 H27B 112(3) . . ?
C28 C27 O4 109.3(2) . . ?
C28 C27 H27A 93(3) . . ?
C28 C27 H27B 111(3) . . ?
H27A C27 H27B 122(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N1 C6 C7 C8 7.58(16) . . . . ?
N1 C6 C7 C26 130.52(14) . . . . ?
N1 C13 C14 C15 -0.16(19) . . . . ?
N1 C13 C14 C21 177.52(17) . . . . ?
N1 C16 C17 C18 -179.13(17) . . . . ?
N2 C5 C6 N1 48.4(2) . . . . ?
N2 C5 C6 C7 -67.20(19) . . . . ?
N2 C22 C24 C23 -179.18(18) . . . . ?
C1 C2 C3 C4 178.07(19) . . . . ?
C1 C2 C3 C22 0.1(3) . . . . ?
C1 C23 C24 C22 0.9(3) . . . . ?
C2 C1 C23 C24 0.4(3) . . . . ?
C2 C3 C4 C5 -178.68(19) . . . . ?
C2 C3 C4 C25 -1.0(3) . . . . ?
C2 C3 C22 N2 179.20(15) . . . . ?
C2 C3 C22 C24 1.2(3) . . . . ?
C3 C4 C5 N2 0.19(19) . . . . ?
C3 C4 C5 C6 174.87(16) . . . . ?
C3 C22 C24 C23 -1.7(3) . . . . ?
C4 C3 C22 N2 0.73(18) . . . . ?
C4 C3 C22 C24 -177.24(16) . . . . ?
C4 C5 C6 N1 -125.81(18) . . . . ?
C4 C5 C6 C7 118.55(19) . . . . ?
C5 N2 C22 C3 -0.62(18) . . . . ?
C5 N2 C22 C24 177.14(18) . . . . ?
C5 C6 C7 C8 128.55(15) . . . . ?
C5 C6 C7 C26 -108.51(16) . . . . ?
C6 N1 C13 C8 -0.35(19) . . . . ?
C6 N1 C13 C14 -178.28(14) . . . . ?
C6 N1 C16 C15 178.14(16) . . . . ?
C6 N1 C16 C17 -1.8(3) . . . . ?
C6 C7 C8 C9 -134.99(14) . . . . ?
C6 C7 C8 C13 -7.92(17) . . . . ?
C6 C7 C26 O3 -113.0(2) . . . . ?
C6 C7 C26 O4 65.02(18) . . . . ?
C7 C8 C9 C10 66.4(2) . . . . ?
C7 C8 C13 N1 5.25(17) . . . . ?
C7 C8 C13 C14 -177.8(2) . . . . ?
C8 C7 C26 O3 7.0(3) . . . . ?
C8 C7 C26 O4 -174.93(15) . . . . ?
C8 C9 C10 O1 165.92(15) . . . . ?
C8 C9 C10 O2 -15.5(3) . . . . ?
C8 C13 C14 C15 -177.1(2) . . . . ?
C8 C13 C14 C21 0.5(4) . . . . ?
C9 C8 C13 N1 131.82(15) . . . . ?
C9 C8 C13 C14 -51.2(3) . . . . ?
C10 O1 C11 C12 177.98(19) . . . . ?
C11 O1 C10 O2 -3.5(3) . . . . ?
C11 O1 C10 C9 175.17(16) . . . . ?
C13 N1 C6 C5 -128.72(15) . . . . ?
C13 N1 C6 C7 -4.63(18) . . . . ?
C13 N1 C16 C15 0.77(18) . . . . ?
C13 N1 C16 C17 -179.16(17) . . . . ?
C13 C8 C9 C10 -54.4(2) . . . . ?
C13 C14 C15 C16 0.64(19) . . . . ?
C13 C14 C15 C20 -178.79(19) . . . . ?
C14 C15 C16 N1 -0.87(18) . . . . ?
C14 C15 C16 C17 179.08(16) . . . . ?
C14 C15 C20 C19 179.70(18) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 N1 C6 C5 54.0(2) . . . . ?
C16 N1 C6 C7 178.13(17) . . . . ?
C16 N1 C13 C8 177.55(14) . . . . ?
C16 N1 C13 C14 -0.39(19) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C18 C19 C20 C15 1.1(3) . . . . ?
C20 C15 C16 N1 178.66(15) . . . . ?
C20 C15 C16 C17 -1.4(3) . . . . ?
C21 C14 C15 C16 -177.13(17) . . . . ?
C21 C14 C15 C20 3.4(3) . . . . ?
C22 N2 C5 C4 0.27(19) . . . . ?
C22 N2 C5 C6 -175.06(14) . . . . ?
C22 C3 C4 C5 -0.56(18) . . . . ?
C22 C3 C4 C25 177.13(17) . . . . ?
C23 C1 C2 C3 -0.9(3) . . . . ?
C25 C4 C5 N2 -177.49(17) . . . . ?
C25 C4 C5 C6 -2.8(3) . . . . ?
C26 O4 C27 C28 179.2(3) . . . . ?
C26 C7 C8 C9 103.88(17) . . . . ?
C26 C7 C8 C13 -129.05(15) . . . . ?
C27 O4 C26 O3 2.9(3) . . . . ?
C27 O4 C26 C7 -175.2(2) . . . . ?

_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_6decc_o_0m
_database_code_depnum_ccdc_archive 'CCDC 2247401'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar'
;INDIAN INSTITUTE OF TECHNOLOGY KANPUR
India
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 N2 O4'
_chemical_formula_sum            'C36 H46 N2 O4'
_chemical_formula_weight         570.75
_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                   8.3075(3)
_cell_length_b                   10.5823(3)
_cell_length_c                   19.6489(7)
_cell_angle_alpha                98.1600(10)
_cell_angle_beta                 91.3010(10)
_cell_angle_gamma                111.1680(10)
_cell_volume                     1589.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7590
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27606
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5953
_reflns_number_total             7957
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.8199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18), C28(H28), C30(H30)
1.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C32(H32A,H32B), C35(H35A,H35B)
1.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C23(H23), C12(H12), C21(H21), C22(H22), C20(H20)
1.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C3(H3A,H3B,H3C), C33(H33A,H33B,
 H33C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C),
 C36(H36A,H36B,H36C), C10(H10A,H10B,H10C)
;
_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 0.37787(15) 0.87881(11) 0.67978(6) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.12537(15) 0.75878(12) 0.61652(6) 0.0230(3) Uani 1 1 d . . . . .
O4 O -0.03712(15) 0.26831(12) 0.76643(6) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.23622(15) 0.40519(13) 0.75876(6) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.39731(16) 0.49113(13) 0.60932(6) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.58549(16) 0.58923(13) 0.74850(6) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.494883 0.520195 0.753857 0.019 Uiso 1 1 calc R U . . .
C15 C 0.60012(19) 0.66925(15) 0.69743(7) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.73900(19) 0.63745(15) 0.78952(8) 0.0153(3) Uani 1 1 d . . . . .
C24 C 0.3513(2) 0.28192(16) 0.55107(8) 0.0167(3) Uani 1 1 d . . . . .
C16 C 0.76113(19) 0.77021(15) 0.70406(7) 0.0148(3) Uani 1 1 d . . . . .
C13 C 0.85216(19) 0.75144(15) 0.76267(8) 0.0156(3) Uani 1 1 d . . . . .
C31 C 0.2476(2) 0.76291(16) 0.65222(8) 0.0176(3) Uani 1 1 d . . . . .
C25 C 0.1866(2) 0.28584(16) 0.57073(8) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.7896(2) 0.59181(15) 0.84759(8) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.9565(2) 0.66762(16) 0.87662(8) 0.0194(3) Uani 1 1 d . . . . .
H6 H 0.994801 0.639841 0.914630 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4014(2) 0.17954(16) 0.51519(8) 0.0190(3) Uani 1 1 d . . . . .
H23 H 0.319643 0.092534 0.499122 0.023 Uiso 1 1 calc R U . . .
C18 C 0.45330(19) 0.63365(15) 0.64365(8) 0.0148(3) Uani 1 1 d . . . . .
H18 H 0.489604 0.694601 0.609112 0.018 Uiso 1 1 calc R U . . .
C27 C 0.22239(19) 0.41559(15) 0.60566(8) 0.0159(3) Uani 1 1 d . . . . .
C28 C 0.12973(19) 0.50174(15) 0.64071(8) 0.0170(3) Uani 1 1 d . . . . .
H28 H 0.061409 0.520865 0.605005 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4813(2) 0.41305(15) 0.57546(7) 0.0157(3) Uani 1 1 d . . . . .
C12 C 1.0195(2) 0.82446(15) 0.79484(8) 0.0171(3) Uani 1 1 d . . . . .
H12 H 1.094107 0.899541 0.777368 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6994(2) 0.34166(17) 0.52724(8) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.814172 0.359806 0.517945 0.024 Uiso 1 1 calc R U . . .
C17 C 0.8311(2) 0.87925(16) 0.65979(8) 0.0183(3) Uani 1 1 d . . . . .
H17A H 0.742389 0.871251 0.625461 0.027 Uiso 1 1 calc R U . . .
H17B H 0.928007 0.868165 0.637591 0.027 Uiso 1 1 calc R U . . .
H17C H 0.867722 0.968111 0.687983 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0838(2) 0.37059(16) 0.74206(8) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.6673(2) 0.46912(16) 0.87754(8) 0.0189(3) Uani 1 1 d . . . . .
C29 C 0.0057(2) 0.43457(17) 0.69350(8) 0.0196(3) Uani 1 1 d . . . . .
H29A H -0.028919 0.503562 0.720181 0.024 Uiso 1 1 calc R U . . .
H29B H -0.097624 0.364443 0.668891 0.024 Uiso 1 1 calc R U . . .
C7 C 1.0728(2) 0.78431(16) 0.85259(8) 0.0189(3) Uani 1 1 d . . . . .
C30 C 0.27875(19) 0.63890(15) 0.67105(8) 0.0159(3) Uani 1 1 d . . . . .
H30 H 0.287459 0.646834 0.721420 0.019 Uiso 1 1 calc R U . . .
C22 C 0.5746(2) 0.20990(17) 0.50403(8) 0.0206(3) Uani 1 1 d . . . . .
H22 H 0.608864 0.142079 0.480812 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6552(2) 0.44504(16) 0.56364(8) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.737945 0.531773 0.579448 0.022 Uiso 1 1 calc R U . . .
C26 C 0.0145(2) 0.17035(16) 0.55411(9) 0.0219(3) Uani 1 1 d . . . . .
H26A H -0.018468 0.156572 0.505689 0.033 Uiso 1 1 calc R U . . .
H26B H -0.070966 0.192640 0.579979 0.033 Uiso 1 1 calc R U . . .
H26C H 0.022806 0.087898 0.566032 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6019(2) 0.34093(16) 0.82162(9) 0.0230(3) Uani 1 1 d . . . . .
H3A H 0.538212 0.357177 0.784645 0.035 Uiso 1 1 calc R U . . .
H3B H 0.527914 0.264194 0.841064 0.035 Uiso 1 1 calc R U . . .
H3C H 0.698880 0.321307 0.804219 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3708(2) 1.00790(16) 0.66500(9) 0.0222(3) Uani 1 1 d . . . . .
H32A H 0.308379 1.042905 0.699179 0.027 Uiso 1 1 calc R U . . .
H32B H 0.311515 0.994072 0.619885 0.027 Uiso 1 1 calc R U . . .
C33 C 0.5532(2) 1.10748(17) 0.66686(9) 0.0257(4) Uani 1 1 d . . . . .
H33A H 0.611528 1.074625 0.630932 0.039 Uiso 1 1 calc R U . . .
H33B H 0.612577 1.116339 0.710800 0.039 Uiso 1 1 calc R U . . .
H33C H 0.552495 1.195343 0.660056 0.039 Uiso 1 1 calc R U . . .
C1 C 0.5138(2) 0.50306(19) 0.90512(9) 0.0257(4) Uani 1 1 d . . . . .
H1A H 0.555725 0.582268 0.940580 0.039 Uiso 1 1 calc R U . . .
H1B H 0.437136 0.426381 0.923847 0.039 Uiso 1 1 calc R U . . .
H1C H 0.452526 0.521769 0.868193 0.039 Uiso 1 1 calc R U . . .
C8 C 1.2489(2) 0.86260(17) 0.89373(9) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.7576(2) 0.43480(19) 0.93755(9) 0.0279(4) Uani 1 1 d . . . . .
H2A H 0.855611 0.414681 0.921848 0.042 Uiso 1 1 calc R U . . .
H2B H 0.677813 0.356403 0.954046 0.042 Uiso 1 1 calc R U . . .
H2C H 0.795742 0.511897 0.974239 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0254(2) 0.20361(19) 0.81644(10) 0.0295(4) Uani 1 1 d . . . . .
H35A H 0.093158 0.272209 0.854736 0.035 Uiso 1 1 calc R U . . .
H35B H 0.098014 0.157873 0.794979 0.035 Uiso 1 1 calc R U . . .
C11 C 1.3536(2) 0.99173(19) 0.86540(10) 0.0336(4) Uani 1 1 d . . . . .
H11A H 1.378966 0.966994 0.819092 0.050 Uiso 1 1 calc R U . . .
H11B H 1.459900 1.039582 0.893773 0.050 Uiso 1 1 calc R U . . .
H11C H 1.288023 1.050113 0.865439 0.050 Uiso 1 1 calc R U . . .
C9 C 1.2182(3) 0.9076(2) 0.96929(9) 0.0332(4) Uani 1 1 d . . . . .
H9A H 1.152359 0.965875 0.970121 0.050 Uiso 1 1 calc R U . . .
H9B H 1.327680 0.956830 0.995350 0.050 Uiso 1 1 calc R U . . .
H9C H 1.155566 0.827872 0.989223 0.050 Uiso 1 1 calc R U . . .
C36 C -0.1311(3) 0.10053(19) 0.84174(10) 0.0320(4) Uani 1 1 d . . . . .
H36A H -0.197471 0.033429 0.803423 0.048 Uiso 1 1 calc R U . . .
H36B H -0.201425 0.147000 0.863276 0.048 Uiso 1 1 calc R U . . .
H36C H -0.093819 0.055704 0.874591 0.048 Uiso 1 1 calc R U . . .
C10 C 1.3535(2) 0.7696(2) 0.89306(10) 0.0330(4) Uani 1 1 d . . . . .
H10A H 1.287731 0.687786 0.910788 0.049 Uiso 1 1 calc R U . . .
H10B H 1.460048 0.817187 0.921328 0.049 Uiso 1 1 calc R U . . .
H10C H 1.378503 0.745288 0.846631 0.049 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
O2 C31 1.3395(19) . ?
O2 C32 1.4574(19) . ?
O1 C31 1.2053(19) . ?
O4 C34 1.3392(19) . ?
O4 C35 1.459(2) . ?
O3 C34 1.2072(19) . ?
N2 C18 1.4616(19) . ?
N2 C27 1.3769(19) . ?
N2 C19 1.3759(19) . ?
N1 H1 0.8600 . ?
N1 C15 1.3824(19) . ?
N1 C14 1.3795(19) . ?
C15 C16 1.367(2) . ?
C15 C18 1.498(2) . ?
C14 C13 1.415(2) . ?
C14 C5 1.412(2) . ?
C24 C25 1.443(2) . ?
C24 C23 1.402(2) . ?
C24 C19 1.424(2) . ?
C16 C13 1.439(2) . ?
C16 C17 1.500(2) . ?
C13 C12 1.405(2) . ?
C31 C30 1.518(2) . ?
C25 C27 1.369(2) . ?
C25 C26 1.499(2) . ?
C5 C6 1.386(2) . ?
C5 C4 1.535(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.386(2) . ?
C18 H18 0.9800 . ?
C18 C30 1.575(2) . ?
C27 C28 1.500(2) . ?
C28 H28 0.9800 . ?
C28 C29 1.540(2) . ?
C28 C30 1.555(2) . ?
C19 C20 1.393(2) . ?
C12 H12 0.9300 . ?
C12 C7 1.384(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.408(2) . ?
C21 C20 1.387(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 C29 1.504(2) . ?
C4 C3 1.536(2) . ?
C4 C1 1.535(2) . ?
C4 C2 1.537(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C7 C8 1.537(2) . ?
C30 H30 0.9800 . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.497(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 C11 1.521(2) . ?
C8 C9 1.549(2) . ?
C8 C10 1.530(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.512(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
C31 O2 C32 117.46(12) . . ?
C34 O4 C35 116.08(13) . . ?
C27 N2 C18 116.23(12) . . ?
C19 N2 C18 133.87(13) . . ?
C19 N2 C27 109.81(12) . . ?
C15 N1 H1 125.3 . . ?
C14 N1 H1 125.3 . . ?
C14 N1 C15 109.33(12) . . ?
N1 C15 C18 119.87(13) . . ?
C16 C15 N1 110.03(13) . . ?
C16 C15 C18 130.01(14) . . ?
N1 C14 C13 106.64(13) . . ?
N1 C14 C5 131.33(14) . . ?
C5 C14 C13 122.03(14) . . ?
C23 C24 C25 133.39(15) . . ?
C23 C24 C19 118.51(14) . . ?
C19 C24 C25 108.10(13) . . ?
C15 C16 C13 106.10(13) . . ?
C15 C16 C17 127.60(14) . . ?
C13 C16 C17 126.31(13) . . ?
C14 C13 C16 107.90(13) . . ?
C12 C13 C14 119.89(13) . . ?
C12 C13 C16 132.20(14) . . ?
O2 C31 C30 110.35(13) . . ?
O1 C31 O2 124.32(15) . . ?
O1 C31 C30 125.32(14) . . ?
C24 C25 C26 125.87(14) . . ?
C27 C25 C24 105.53(13) . . ?
C27 C25 C26 128.59(14) . . ?
C14 C5 C4 122.45(14) . . ?
C6 C5 C14 115.22(14) . . ?
C6 C5 C4 122.31(14) . . ?
C5 C6 H6 117.6 . . ?
C5 C6 C7 124.75(14) . . ?
C7 C6 H6 117.6 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.04(15) . . ?
C22 C23 H23 120.5 . . ?
N2 C18 C15 112.24(12) . . ?
N2 C18 H18 109.1 . . ?
N2 C18 C30 101.24(11) . . ?
C15 C18 H18 109.1 . . ?
C15 C18 C30 115.70(12) . . ?
C30 C18 H18 109.1 . . ?
N2 C27 C28 109.97(13) . . ?
C25 C27 N2 110.43(13) . . ?
C25 C27 C28 139.60(14) . . ?
C27 C28 H28 107.8 . . ?
C27 C28 C29 114.83(13) . . ?
C27 C28 C30 103.61(12) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 114.67(13) . . ?
C30 C28 H28 107.8 . . ?
N2 C19 C24 106.12(13) . . ?
N2 C19 C20 131.05(14) . . ?
C20 C19 C24 122.82(14) . . ?
C13 C12 H12 120.1 . . ?
C7 C12 C13 119.79(14) . . ?
C7 C12 H12 120.1 . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.53(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C34 C29 111.97(13) . . ?
O3 C34 O4 122.31(15) . . ?
O3 C34 C29 125.72(15) . . ?
C5 C4 C3 110.01(13) . . ?
C5 C4 C1 109.37(13) . . ?
C5 C4 C2 112.07(13) . . ?
C3 C4 C2 107.50(13) . . ?
C1 C4 C3 110.07(14) . . ?
C1 C4 C2 107.76(13) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C34 C29 C28 113.43(13) . . ?
C34 C29 H29A 108.9 . . ?
C34 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C6 C7 C8 118.12(14) . . ?
C12 C7 C6 118.29(14) . . ?
C12 C7 C8 123.55(14) . . ?
C31 C30 C18 110.42(12) . . ?
C31 C30 C28 112.21(12) . . ?
C31 C30 H30 108.6 . . ?
C18 C30 H30 108.6 . . ?
C28 C30 C18 108.31(12) . . ?
C28 C30 H30 108.6 . . ?
C23 C22 C21 121.10(15) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C19 C20 H20 121.5 . . ?
C21 C20 C19 116.96(14) . . ?
C21 C20 H20 121.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
O2 C32 C33 107.63(13) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 C9 108.92(14) . . ?
C11 C8 C7 112.21(13) . . ?
C11 C8 C9 107.40(15) . . ?
C11 C8 C10 109.23(16) . . ?
C10 C8 C7 110.01(14) . . ?
C10 C8 C9 108.99(15) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C35 H35A 110.2 . . ?
O4 C35 H35B 110.2 . . ?
O4 C35 C36 107.61(14) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
O2 C31 C30 C18 -59.61(16) . . . . ?
O2 C31 C30 C28 179.46(12) . . . . ?
O1 C31 C30 C18 119.08(16) . . . . ?
O1 C31 C30 C28 -1.8(2) . . . . ?
O4 C34 C29 C28 -153.92(13) . . . . ?
O3 C34 C29 C28 26.7(2) . . . . ?
N2 C18 C30 C31 -131.09(12) . . . . ?
N2 C18 C30 C28 -7.86(14) . . . . ?
N2 C27 C28 C29 -129.86(14) . . . . ?
N2 C27 C28 C30 -4.04(16) . . . . ?
N2 C19 C20 C21 179.86(15) . . . . ?
N1 C15 C16 C13 0.19(17) . . . . ?
N1 C15 C16 C17 -179.82(14) . . . . ?
N1 C15 C18 N2 -53.18(18) . . . . ?
N1 C15 C18 C30 62.32(18) . . . . ?
N1 C14 C13 C16 0.08(16) . . . . ?
N1 C14 C13 C12 178.87(13) . . . . ?
N1 C14 C5 C6 -179.36(15) . . . . ?
N1 C14 C5 C4 -0.7(3) . . . . ?
C15 N1 C14 C13 0.04(16) . . . . ?
C15 N1 C14 C5 -179.83(15) . . . . ?
C15 C16 C13 C14 -0.17(17) . . . . ?
C15 C16 C13 C12 -178.75(16) . . . . ?
C15 C18 C30 C31 107.32(14) . . . . ?
C15 C18 C30 C28 -129.46(13) . . . . ?
C14 N1 C15 C16 -0.15(17) . . . . ?
C14 N1 C15 C18 176.89(13) . . . . ?
C14 C13 C12 C7 0.1(2) . . . . ?
C14 C5 C6 C7 0.8(2) . . . . ?
C14 C5 C4 C3 56.67(19) . . . . ?
C14 C5 C4 C1 -64.34(19) . . . . ?
C14 C5 C4 C2 176.22(14) . . . . ?
C24 C25 C27 N2 -0.48(17) . . . . ?
C24 C25 C27 C28 178.71(18) . . . . ?
C24 C23 C22 C21 -0.9(2) . . . . ?
C24 C19 C20 C21 -0.9(2) . . . . ?
C16 C15 C18 N2 123.19(17) . . . . ?
C16 C15 C18 C30 -121.31(17) . . . . ?
C16 C13 C12 C7 178.55(16) . . . . ?
C13 C14 C5 C6 0.8(2) . . . . ?
C13 C14 C5 C4 179.41(14) . . . . ?
C13 C12 C7 C6 1.4(2) . . . . ?
C13 C12 C7 C8 -176.27(15) . . . . ?
C31 O2 C32 C33 -150.90(14) . . . . ?
C25 C24 C23 C22 179.42(16) . . . . ?
C25 C24 C19 N2 0.95(16) . . . . ?
C25 C24 C19 C20 -178.42(14) . . . . ?
C25 C27 C28 C29 50.9(3) . . . . ?
C25 C27 C28 C30 176.76(19) . . . . ?
C5 C14 C13 C16 179.97(13) . . . . ?
C5 C14 C13 C12 -1.2(2) . . . . ?
C5 C6 C7 C12 -1.9(2) . . . . ?
C5 C6 C7 C8 175.87(15) . . . . ?
C6 C5 C4 C3 -124.80(16) . . . . ?
C6 C5 C4 C1 114.18(17) . . . . ?
C6 C5 C4 C2 -5.3(2) . . . . ?
C6 C7 C8 C11 -175.24(16) . . . . ?
C6 C7 C8 C9 -56.47(19) . . . . ?
C6 C7 C8 C10 62.9(2) . . . . ?
C23 C24 C25 C27 179.52(16) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C23 C24 C19 N2 -178.90(13) . . . . ?
C23 C24 C19 C20 1.7(2) . . . . ?
C18 N2 C27 C25 178.24(12) . . . . ?
C18 N2 C27 C28 -1.20(18) . . . . ?
C18 N2 C19 C24 -177.67(15) . . . . ?
C18 N2 C19 C20 1.6(3) . . . . ?
C18 C15 C16 C13 -176.46(14) . . . . ?
C18 C15 C16 C17 3.5(3) . . . . ?
C27 N2 C18 C15 129.71(14) . . . . ?
C27 N2 C18 C30 5.73(16) . . . . ?
C27 N2 C19 C24 -1.26(16) . . . . ?
C27 N2 C19 C20 178.04(15) . . . . ?
C27 C28 C29 C34 46.70(18) . . . . ?
C27 C28 C30 C31 129.56(13) . . . . ?
C27 C28 C30 C18 7.42(15) . . . . ?
C19 N2 C18 C15 -54.1(2) . . . . ?
C19 N2 C18 C30 -178.04(15) . . . . ?
C19 N2 C27 C25 1.12(17) . . . . ?
C19 N2 C27 C28 -178.32(12) . . . . ?
C19 C24 C25 C27 -0.30(17) . . . . ?
C19 C24 C25 C26 178.63(14) . . . . ?
C19 C24 C23 C22 -0.8(2) . . . . ?
C12 C7 C8 C11 2.4(2) . . . . ?
C12 C7 C8 C9 121.16(17) . . . . ?
C12 C7 C8 C10 -119.44(18) . . . . ?
C17 C16 C13 C14 179.85(14) . . . . ?
C17 C16 C13 C12 1.3(3) . . . . ?
C34 O4 C35 C36 175.21(14) . . . . ?
C4 C5 C6 C7 -177.84(15) . . . . ?
C29 C28 C30 C31 -104.53(15) . . . . ?
C29 C28 C30 C18 133.34(13) . . . . ?
C30 C28 C29 C34 -73.16(17) . . . . ?
C22 C21 C20 C19 -0.8(2) . . . . ?
C20 C21 C22 C23 1.7(2) . . . . ?
C26 C25 C27 N2 -179.38(15) . . . . ?
C26 C25 C27 C28 -0.2(3) . . . . ?
C32 O2 C31 O1 -0.4(2) . . . . ?
C32 O2 C31 C30 178.29(13) . . . . ?
C35 O4 C34 O3 2.0(2) . . . . ?
C35 O4 C34 C29 -177.39(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
