# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_rn202
_audit_block_doi                 10.5517/ccdc.csd.cc2dgbgp
_database_code_depnum_ccdc_archive 'CCDC 2218312'
loop_
_audit_author_name
_audit_author_address
'Rhituparna Nandi'
;IISER Bhopal
India
;
_audit_update_record             
;
2022-11-08 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_rn202               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01081 Ang.
RESPONSE: This is due to the disorder present in the backbone phenyl ring of the molecule.
;
_vrf_PLAT420_rn202               
;
PROBLEM: D-H Bond Without Acceptor  O        --H        .     Please Check
RESPONSE: This is due to the distorted solvent molecule present in the unit cell.
;
_vrf_PLAT780_rn202               
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: This is due to the distorted solvent molecule present in the unit cell.
;
# Added during the CSD deposition process: Tuesday 08 November 2022 01:19 PM
# end Validation Reply Form

_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'methyl (1S,2S,4aS)-1,4a-dimethyl-7-nitro-2-(nitrooxy)-6-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate'
_chemical_formula_moiety         'C24 H26 N2 O7, C2 H O2'
_chemical_formula_sum            'C26 H27 N2 O9'
_chemical_formula_weight         511.49
_chemical_absolute_configuration syn
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.08080(10)
_cell_length_b                   13.2575(2)
_cell_length_c                   31.0012(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2499.20(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.8630
_cell_measurement_theta_min      2.8510
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72409
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   ABSPACK
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14987
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                3637
_reflns_number_total             4258
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 1229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.33(18)
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.042
_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)+(0.0999P)²+2.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C20) = Uanis(C24) = Uanis(C19)
2.a Ternary CH refined with riding coordinates:
 C10(H10), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C6(H6A,H6B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C15(H15), C22(H22), C20(H20), C24(H24), C21(H21), C23(H23)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
2.e Idealised tetrahedral OH refined as rotating group:
 O(H)
;
_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
O1 O 0.2710(6) 0.1947(3) 0.65110(14) 0.0609(10) Uani 1 1 d . . . . .
O3 O 0.0425(7) 0.2182(3) 0.56135(13) 0.0619(11) Uani 1 1 d . . . . .
O7 O 0.3963(10) 0.9059(3) 0.72240(16) 0.0824(15) Uani 1 1 d . . . . .
O2 O -0.0669(8) 0.1674(3) 0.67497(16) 0.0756(13) Uani 1 1 d . . . . .
N2 N 0.4449(10) 0.8199(4) 0.73169(17) 0.0659(14) Uani 1 1 d . . . . .
N1 N 0.1941(12) 0.1728(4) 0.53389(18) 0.0735(16) Uani 1 1 d . . . . .
O5 O 0.3775(10) 0.2050(5) 0.53232(19) 0.0979(18) Uani 1 1 d . . . . .
O4 O 0.1131(12) 0.1036(4) 0.51436(18) 0.108(2) Uani 1 1 d . . . . .
C2 C 0.0580(9) 0.2164(4) 0.65375(18) 0.0511(13) Uani 1 1 d . . . . .
C3 C -0.0053(8) 0.3086(4) 0.62687(17) 0.0454(11) Uani 1 1 d . . . . .
C8 C 0.0686(9) 0.5056(4) 0.62722(18) 0.0470(12) Uani 1 1 d . . . . .
O6 O 0.5450(12) 0.7988(4) 0.76427(18) 0.104(2) Uani 1 1 d . . . . .
C10 C 0.0722(8) 0.4043(4) 0.65249(16) 0.0438(11) Uani 1 1 d . . . . .
H10 H 0.230666 0.391820 0.659291 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1858(8) 0.5839(4) 0.65511(17) 0.0456(11) Uani 1 1 d . . . . .
C13 C 0.1752(10) 0.5806(4) 0.70010(18) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.1240(9) 0.3075(4) 0.58454(17) 0.0490(12) Uani 1 1 d . . . . .
H5 H 0.283205 0.297163 0.591317 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3697(10) 0.7374(4) 0.70409(19) 0.0549(14) Uani 1 1 d . . . . .
C7 C 0.1870(10) 0.4909(4) 0.58378(17) 0.0535(13) Uani 1 1 d . . . . .
H7A H 0.169282 0.552844 0.566284 0.064 Uiso 1 1 calc R U . . .
H7B H 0.346106 0.481532 0.589242 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2665(11) 0.6577(4) 0.72391(19) 0.0574(14) Uani 1 1 d . . . . .
H18 H 0.257918 0.655770 0.754492 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2960(10) 0.6650(4) 0.63605(18) 0.0514(13) Uani 1 1 d . . . . .
H15 H 0.304662 0.666964 0.605462 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3939(10) 0.7432(4) 0.65924(19) 0.0549(13) Uani 1 1 d . . . . .
C11 C -0.0414(11) 0.4147(5) 0.69631(19) 0.0592(15) Uani 1 1 d . . . . .
H11A H -0.196996 0.434028 0.691879 0.071 Uiso 1 1 calc R U . . .
H11B H -0.038863 0.348788 0.711345 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1015(11) 0.4007(5) 0.55785(18) 0.0596(15) Uani 1 1 d . . . . .
H6A H -0.054747 0.411367 0.550139 0.072 Uiso 1 1 calc R U . . .
H6B H 0.187079 0.393457 0.530859 0.072 Uiso 1 1 calc R U . . .
C4 C -0.2545(9) 0.3030(5) 0.6193(2) 0.0660(16) Uani 1 1 d . . . . .
H4A H -0.292836 0.236359 0.607891 0.099 Uiso 1 1 calc R U . . .
H4B H -0.298166 0.355080 0.598614 0.099 Uiso 1 1 calc R U . . .
H4C H -0.331583 0.313944 0.646701 0.099 Uiso 1 1 calc R U . . .
O8 O 0.4146(18) -0.2772(15) 0.4935(4) 0.204(7) Uani 1 1 d . . . . .
C1 C 0.3494(12) 0.1085(5) 0.6754(2) 0.0729(18) Uani 1 1 d . . . . .
H1A H 0.289798 0.046440 0.662850 0.109 Uiso 1 1 calc R U . . .
H1B H 0.301128 0.114365 0.705465 0.109 Uiso 1 1 calc R U . . .
H1C H 0.510460 0.106466 0.674361 0.109 Uiso 1 1 calc R U . . .
C19 C 0.520(2) 0.8221(7) 0.6375(3) 0.1165(17) Uani 1 1 d . . . . .
C12 C 0.0720(14) 0.4939(5) 0.7244(2) 0.0706(18) Uani 1 1 d . . . . .
H12A H -0.037454 0.521618 0.744818 0.085 Uiso 1 1 calc R U . . .
H12B H 0.187747 0.460175 0.741554 0.085 Uiso 1 1 calc R U . . .
C9 C -0.1631(11) 0.5480(5) 0.6189(2) 0.0681(17) Uani 1 1 d . . . . .
H9A H -0.243176 0.502646 0.599542 0.102 Uiso 1 1 calc R U . . .
H9B H -0.151256 0.614848 0.605658 0.102 Uiso 1 1 calc R U . . .
H9C H -0.242400 0.553491 0.646360 0.102 Uiso 1 1 calc R U . . .
C22 C 0.769(2) 0.9672(7) 0.5979(3) 0.1165(17) Uani 1 1 d . . . . .
H22 H 0.857203 1.017705 0.584764 0.140 Uiso 1 1 calc R U . . .
C20 C 0.729(2) 0.8475(7) 0.6511(3) 0.1165(17) Uani 1 1 d . . . . .
H20 H 0.790818 0.812508 0.674962 0.140 Uiso 1 1 calc R U . . .
C24 C 0.436(2) 0.8710(7) 0.6012(3) 0.1165(17) Uani 1 1 d . . . . .
H24 H 0.293996 0.853490 0.590605 0.140 Uiso 1 1 calc R U . . .
O O 0.142(3) -0.1088(7) 0.4896(3) 0.198(6) Uani 1 1 d . . . . .
H H 0.182953 -0.081528 0.466470 0.298 Uiso 1 1 calc R U . . .
C21 C 0.850(2) 0.9212(7) 0.6314(3) 0.1165(17) Uani 1 1 d . . . . .
H21 H 0.991134 0.938672 0.642077 0.140 Uiso 1 1 calc R U . . .
C23 C 0.563(2) 0.9481(7) 0.5797(3) 0.1165(17) Uani 1 1 d . . . . .
H23 H 0.510448 0.983210 0.555026 0.140 Uiso 1 1 calc R U . . .
C25 C 0.483(2) -0.2060(10) 0.4813(5) 0.126(5) Uani 1 1 d . . . . .
C26 C 0.657(6) -0.260(2) 0.5157(10) 0.311(16) 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
O1 C2 1.329(7) . ?
O1 C1 1.450(7) . ?
O3 N1 1.392(7) . ?
O3 C5 1.471(6) . ?
O7 N2 1.212(7) . ?
O2 C2 1.196(7) . ?
N2 O6 1.212(7) . ?
N2 C17 1.462(7) . ?
N1 O5 1.195(8) . ?
N1 O4 1.204(8) . ?
C2 C3 1.529(8) . ?
C3 C10 1.570(7) . ?
C3 C5 1.530(7) . ?
C3 C4 1.535(7) . ?
C8 C10 1.555(7) . ?
C8 C14 1.528(7) . ?
C8 C7 1.539(8) . ?
C8 C9 1.538(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(7) . ?
C14 C13 1.397(8) . ?
C14 C15 1.397(7) . ?
C13 C18 1.378(8) . ?
C13 C12 1.510(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.493(8) . ?
C17 C18 1.374(9) . ?
C17 C16 1.400(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.532(8) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.395(8) . ?
C16 C19 1.461(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.528(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O8 C25 1.10(2) . ?
O8 C26 1.67(4) 4_446 ?
O8 C26 1.64(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 C20 1.383(16) . ?
C19 C24 1.394(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.300(16) . ?
C22 C23 1.398(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.446(12) . ?
O H 0.8400 . ?
O C26 1.75(4) 4_446 ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.66(3) . ?
C25 C26 2.04(4) 4_446 ?

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
C2 O1 C1 117.3(5) . . ?
N1 O3 C5 115.1(5) . . ?
O7 N2 C17 119.2(5) . . ?
O6 N2 O7 122.5(6) . . ?
O6 N2 C17 118.2(5) . . ?
O5 N1 O3 119.2(5) . . ?
O5 N1 O4 129.3(7) . . ?
O4 N1 O3 111.5(6) . . ?
O1 C2 C3 112.6(5) . . ?
O2 C2 O1 122.4(6) . . ?
O2 C2 C3 125.0(5) . . ?
C2 C3 C10 107.2(4) . . ?
C2 C3 C5 109.3(4) . . ?
C2 C3 C4 107.0(5) . . ?
C5 C3 C10 106.7(4) . . ?
C5 C3 C4 112.1(5) . . ?
C4 C3 C10 114.4(5) . . ?
C14 C8 C10 107.2(4) . . ?
C14 C8 C7 111.3(4) . . ?
C14 C8 C9 105.9(5) . . ?
C7 C8 C10 109.0(4) . . ?
C9 C8 C10 114.4(5) . . ?
C9 C8 C7 109.2(5) . . ?
C3 C10 H10 105.2 . . ?
C8 C10 C3 116.0(4) . . ?
C8 C10 H10 105.2 . . ?
C11 C10 C3 112.7(4) . . ?
C11 C10 C8 111.3(4) . . ?
C11 C10 H10 105.2 . . ?
C13 C14 C8 121.5(5) . . ?
C13 C14 C15 118.0(5) . . ?
C15 C14 C8 120.5(5) . . ?
C14 C13 C12 122.7(5) . . ?
C18 C13 C14 119.5(5) . . ?
C18 C13 C12 117.7(5) . . ?
O3 C5 C3 104.7(4) . . ?
O3 C5 H5 108.6 . . ?
O3 C5 C6 111.3(4) . . ?
C3 C5 H5 108.6 . . ?
C6 C5 C3 114.9(5) . . ?
C6 C5 H5 108.6 . . ?
C18 C17 N2 117.2(5) . . ?
C18 C17 C16 122.3(5) . . ?
C16 C17 N2 120.5(5) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 C8 113.5(5) . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C14 C15 H15 118.0 . . ?
C16 C15 C14 123.9(5) . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C19 123.5(6) . . ?
C15 C16 C17 115.2(5) . . ?
C15 C16 C19 121.2(6) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.3(5) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C5 C6 C7 108.9(4) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 O8 C26 92.8(17) . 4_446 ?
C25 O8 C26 71.3(14) . . ?
C26 O8 C26 150.9(10) . 4_446 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C19 C16 120.9(11) . . ?
C20 C19 C24 118.1(9) . . ?
C24 C19 C16 120.9(10) . . ?
C13 C12 C11 115.3(5) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
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 . . ?
C21 C22 H22 117.4 . . ?
C21 C22 C23 125.2(10) . . ?
C23 C22 H22 117.4 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(13) . . ?
C21 C20 H20 119.0 . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.3(11) . . ?
C23 C24 H24 119.9 . . ?
C26 O H 109.5 4_446 . ?
C22 C21 C20 119.3(13) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C22 C23 C24 114.9(11) . . ?
C22 C23 H23 122.5 . . ?
C24 C23 H23 122.5 . . ?
O8 C25 C26 69.8(15) . . ?
O8 C25 C26 54.7(13) . 4_446 ?
C26 C25 C26 119.6(10) . 4_446 ?
O8 C26 O8 144.5(18) . 4_546 ?
O8 C26 O 77(2) . 4_546 ?
O8 C26 O 108.9(18) 4_546 4_546 ?
O8 C26 C25 38.9(10) . . ?
O8 C26 C25 32.6(10) 4_546 4_546 ?
O8 C26 C25 149(2) . 4_546 ?
O C26 C25 80.3(13) 4_546 4_546 ?
C25 C26 O8 111.3(18) . 4_546 ?
C25 C26 O 109(2) . 4_546 ?
C25 C26 C25 138.1(19) . 4_546 ?

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 C2 C3 C10 -76.9(5) . . . . ?
O1 C2 C3 C5 38.4(6) . . . . ?
O1 C2 C3 C4 160.0(5) . . . . ?
O3 C5 C6 C7 179.5(5) . . . . ?
O7 N2 C17 C18 -129.6(7) . . . . ?
O7 N2 C17 C16 47.4(9) . . . . ?
O2 C2 C3 C10 103.4(6) . . . . ?
O2 C2 C3 C5 -141.3(6) . . . . ?
O2 C2 C3 C4 -19.7(8) . . . . ?
N2 C17 C18 C13 174.9(6) . . . . ?
N2 C17 C16 C15 -173.7(5) . . . . ?
N2 C17 C16 C19 8.8(11) . . . . ?
N1 O3 C5 C3 -150.4(5) . . . . ?
N1 O3 C5 C6 84.9(6) . . . . ?
C2 C3 C10 C8 167.9(4) . . . . ?
C2 C3 C10 C11 -62.1(5) . . . . ?
C2 C3 C5 O3 65.7(5) . . . . ?
C2 C3 C5 C6 -171.9(5) . . . . ?
C3 C10 C11 C12 167.5(5) . . . . ?
C3 C5 C6 C7 60.8(7) . . . . ?
C8 C10 C11 C12 -60.1(7) . . . . ?
C8 C14 C13 C18 -174.2(5) . . . . ?
C8 C14 C13 C12 7.4(9) . . . . ?
C8 C14 C15 C16 175.5(5) . . . . ?
C8 C7 C6 C5 -57.5(7) . . . . ?
O6 N2 C17 C18 46.9(9) . . . . ?
O6 N2 C17 C16 -136.1(7) . . . . ?
C10 C3 C5 O3 -178.8(4) . . . . ?
C10 C3 C5 C6 -56.3(6) . . . . ?
C10 C8 C14 C13 -32.9(7) . . . . ?
C10 C8 C14 C15 151.1(5) . . . . ?
C10 C8 C7 C6 51.9(6) . . . . ?
C10 C11 C12 C13 31.7(8) . . . . ?
C14 C8 C10 C3 -170.5(4) . . . . ?
C14 C8 C10 C11 58.9(6) . . . . ?
C14 C8 C7 C6 169.9(5) . . . . ?
C14 C13 C18 C17 -0.7(9) . . . . ?
C14 C13 C12 C11 -5.9(10) . . . . ?
C14 C15 C16 C17 -1.8(9) . . . . ?
C14 C15 C16 C19 175.8(8) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C5 O3 N1 O5 3.3(9) . . . . ?
C5 O3 N1 O4 -176.4(5) . . . . ?
C5 C3 C10 C8 50.9(6) . . . . ?
C5 C3 C10 C11 -179.1(5) . . . . ?
C17 C16 C19 C20 48.1(12) . . . . ?
C17 C16 C19 C24 -134.7(8) . . . . ?
C7 C8 C10 C3 -49.9(6) . . . . ?
C7 C8 C10 C11 179.4(5) . . . . ?
C7 C8 C14 C13 -151.9(5) . . . . ?
C7 C8 C14 C15 32.0(7) . . . . ?
C18 C13 C12 C11 175.6(6) . . . . ?
C18 C17 C16 C15 3.2(9) . . . . ?
C18 C17 C16 C19 -174.3(8) . . . . ?
C15 C14 C13 C18 2.0(9) . . . . ?
C15 C14 C13 C12 -176.5(6) . . . . ?
C15 C16 C19 C20 -129.3(8) . . . . ?
C15 C16 C19 C24 47.9(12) . . . . ?
C16 C17 C18 C13 -2.1(10) . . . . ?
C16 C19 C20 C21 -179.8(8) . . . . ?
C16 C19 C24 C23 -179.2(8) . . . . ?
C4 C3 C10 C8 -73.7(6) . . . . ?
C4 C3 C10 C11 56.4(7) . . . . ?
C4 C3 C5 O3 -52.9(6) . . . . ?
C4 C3 C5 C6 69.6(6) . . . . ?
O8 C25 C26 O8 155(2) . . . 4_546 ?
O8 C25 C26 O 34.9(19) . . . 4_546 ?
O8 C25 C26 C25 132(4) . . . 4_546 ?
C1 O1 C2 O2 -0.4(8) . . . . ?
C1 O1 C2 C3 179.9(5) . . . . ?
C19 C20 C21 C22 -2.2(14) . . . . ?
C19 C24 C23 C22 0.4(13) . . . . ?
C12 C13 C18 C17 177.9(6) . . . . ?
C9 C8 C10 C3 72.6(6) . . . . ?
C9 C8 C10 C11 -58.1(6) . . . . ?
C9 C8 C14 C13 89.5(6) . . . . ?
C9 C8 C14 C15 -86.5(6) . . . . ?
C9 C8 C7 C6 -73.6(6) . . . . ?
C20 C19 C24 C23 -2.0(14) . . . . ?
C24 C19 C20 C21 2.9(14) . . . . ?
C21 C22 C23 C24 0.4(14) . . . . ?
C23 C22 C21 C20 0.5(15) . . . . ?
C25 O8 C26 O8 -42(3) . . . 4_546 ?
C25 O8 C26 O -146.4(17) . . . 4_546 ?
C25 O8 C26 C25 -103(4) . . . 4_546 ?
C26 O8 C25 C26 155.1(9) 4_446 . . . ?
C26 O8 C25 C26 -155.1(9) . . . 4_446 ?
C26 O8 C26 O8 -102(4) 4_446 . . 4_546 ?
C26 O8 C26 O 154(3) 4_446 . . 4_546 ?
C26 O8 C26 C25 -60(3) 4_446 . . . ?
C26 O8 C26 C25 -163(3) 4_446 . . 4_546 ?
C26 C25 C26 O8 23.3(8) 4_446 . . . ?
C26 C25 C26 O8 179(2) 4_446 . . 4_546 ?
C26 C25 C26 O 58(2) 4_446 . . 4_546 ?
C26 C25 C26 C25 155(4) 4_446 . . 4_546 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane, Ethylacetate,Methanol'
