# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bm1a_13112019_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc26rtvn
_database_code_depnum_ccdc_archive 'CCDC 2048692'
loop_
_audit_author_name
_audit_author_address
'Sampath Natarajan '
;SASTRA University
India
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 N O6'
_chemical_formula_sum            'C32 H33 N O6'
_chemical_formula_weight         527.59
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   10.0422(6)
_cell_length_b                   22.1419(14)
_cell_length_c                   26.2315(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5832.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    100421
_cell_measurement_temperature    298.08
_cell_measurement_theta_max      30.071
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.071
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      298.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                44246
_reflns_number_total             100421
_reflns_special_details          
;
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0058(11)
_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   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         100421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.012
_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)+(0.0748P)²+0.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H20A(0.6) H20B(0.6) H20C(0.4) H20D(0.4) C21B(0.4) H21A(0.4)
 H21B(0.4) H21C(0.4) C21A(0.6) H21D(0.6) H21E(0.6) H21F(0.6)
4.a Ternary CH refined with riding coordinates:
 C1(H1A), C10(H10), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C30(H30), C31(H31)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C21B(H21A,H21B,H21C), C21A(H21D,
 H21E,H21F)
;
_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 0.10099(17) 0.32531(9) 0.76777(7) 0.0699(6) Uani 1 1 d . . . . .
O2 O 0.2326(2) 0.18056(10) 0.61518(7) 0.0789(6) Uani 1 1 d . . . . .
O3 O 0.4801(3) 0.11482(12) 0.65870(12) 0.1127(9) Uani 1 1 d . . . . .
O4 O 0.3871(3) 0.06909(12) 0.72456(10) 0.1296(11) Uani 1 1 d . . . . .
O5 O 0.4951(2) 0.19639(11) 0.77925(8) 0.0856(7) Uani 1 1 d . . . . .
O6 O 0.2896(2) 0.17168(11) 0.80281(9) 0.0979(8) Uani 1 1 d . . . . .
N1 N 0.31050(18) 0.30451(9) 0.74236(7) 0.0487(5) Uani 1 1 d . . . . .
H1 H 0.393232 0.304060 0.750817 0.058 Uiso 1 1 calc R U . . .
C1 C 0.2728(2) 0.27969(11) 0.69343(9) 0.0487(6) Uani 1 1 d . . . . .
H1A H 0.181118 0.264877 0.696241 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2761(2) 0.32647(13) 0.65196(10) 0.0552(7) Uani 1 1 d . . . . .
H2 H 0.247393 0.314266 0.619872 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3155(3) 0.38284(13) 0.65632(10) 0.0601(7) Uani 1 1 d . . . . .
H3 H 0.339841 0.395792 0.688727 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3246(3) 0.42732(14) 0.61502(11) 0.0641(8) Uani 1 1 d . . . . .
C5 C 0.3330(4) 0.41136(17) 0.56455(13) 0.0898(11) Uani 1 1 d . . . . .
H5 H 0.331491 0.370691 0.555714 0.108 Uiso 1 1 calc R U . . .
C6 C 0.3436(4) 0.4541(2) 0.52677(16) 0.1183(14) Uani 1 1 d . . . . .
H6 H 0.350568 0.442193 0.492884 0.142 Uiso 1 1 calc R U . . .
C7 C 0.3440(4) 0.5140(2) 0.5389(2) 0.1193(15) Uani 1 1 d . . . . .
H7 H 0.351181 0.542747 0.513232 0.143 Uiso 1 1 calc R U . . .
C8 C 0.3339(4) 0.53173(18) 0.58788(19) 0.1094(13) Uani 1 1 d . . . . .
H8 H 0.332876 0.572564 0.596167 0.131 Uiso 1 1 calc R U . . .
C9 C 0.3251(3) 0.48801(17) 0.62595(14) 0.0923(11) Uani 1 1 d . . . . .
H9 H 0.319445 0.500289 0.659780 0.111 Uiso 1 1 calc R U . . .
C10 C 0.3634(2) 0.22500(12) 0.68010(9) 0.0518(7) Uani 1 1 d . . . . .
H10 H 0.456912 0.237027 0.683559 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3369(3) 0.20645(13) 0.62504(10) 0.0618(8) Uani 1 1 d . . . . .
C12 C 0.4323(3) 0.22155(16) 0.58377(11) 0.0746(9) Uani 1 1 d . . . . .
C13 C 0.5298(3) 0.26438(17) 0.58869(13) 0.0863(10) Uani 1 1 d . . . . .
H13 H 0.542328 0.283399 0.619931 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6103(4) 0.2798(2) 0.54771(17) 0.1277(15) Uani 1 1 d . . . . .
H14 H 0.675953 0.309088 0.551179 0.153 Uiso 1 1 calc R U . . .
C15 C 0.5911(6) 0.2509(3) 0.50187(19) 0.183(3) Uani 1 1 d . . . . .
H15 H 0.643443 0.261398 0.473981 0.220 Uiso 1 1 calc R U . . .
C16 C 0.4974(7) 0.2076(4) 0.49682(19) 0.194(3) Uani 1 1 d . . . . .
H16 H 0.486958 0.187802 0.465804 0.233 Uiso 1 1 calc R U . . .
C17 C 0.4174(4) 0.1927(2) 0.53745(16) 0.1362(18) Uani 1 1 d . . . . .
H17 H 0.352686 0.162987 0.533710 0.163 Uiso 1 1 calc R U . . .
C18 C 0.3361(3) 0.17142(12) 0.71499(10) 0.0611(7) Uani 1 1 d . . . . .
H18 H 0.240424 0.162734 0.715317 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4128(4) 0.11561(16) 0.69540(14) 0.0804(10) Uani 1 1 d . . . . .
C20 C 0.4664(7) 0.0140(2) 0.7117(2) 0.169(2) Uani 1 1 d . . . . .
H20A H 0.414724 -0.021578 0.720213 0.203 Uiso 0.6 1 calc R U P A -1
H20B H 0.482941 0.013350 0.675276 0.203 Uiso 0.6 1 calc R U P A -1
H20C H 0.433859 -0.003289 0.680111 0.203 Uiso 0.4 1 calc R U P B 1
H20D H 0.559075 0.025033 0.706875 0.203 Uiso 0.4 1 calc R U P B 1
C22 C 0.3844(3) 0.18189(13) 0.76910(11) 0.0638(8) Uani 1 1 d . . . . .
C23 C 0.3268(5) 0.1773(3) 0.85602(16) 0.1477(19) Uani 1 1 d . . . . .
H23A H 0.409988 0.199422 0.858275 0.177 Uiso 1 1 calc R U . . .
H23B H 0.259249 0.200565 0.873665 0.177 Uiso 1 1 calc R U . . .
C24 C 0.3413(9) 0.1238(3) 0.8796(2) 0.247(4) Uani 1 1 d . . . . .
H24A H 0.273871 0.096377 0.867916 0.371 Uiso 1 1 calc R U . . .
H24B H 0.332763 0.129303 0.915779 0.371 Uiso 1 1 calc R U . . .
H24C H 0.427666 0.107494 0.872044 0.371 Uiso 1 1 calc R U . . .
C25 C 0.2222(2) 0.32818(11) 0.77512(9) 0.0499(6) Uani 1 1 d . . . . .
C26 C 0.2764(2) 0.36079(12) 0.82035(9) 0.0513(7) Uani 1 1 d . . . . .
C27 C 0.1936(3) 0.39938(15) 0.84681(12) 0.0764(9) Uani 1 1 d . . . . .
H27 H 0.104119 0.401734 0.837869 0.092 Uiso 1 1 calc R U . . .
C28 C 0.2406(3) 0.43444(17) 0.88615(12) 0.0925(11) Uani 1 1 d . . . . .
H28 H 0.182655 0.460351 0.903050 0.111 Uiso 1 1 calc R U . . .
C29 C 0.3713(3) 0.43190(16) 0.90090(11) 0.0794(10) Uani 1 1 d . . . . .
C30 C 0.4520(3) 0.39152(15) 0.87595(11) 0.0743(9) Uani 1 1 d . . . . .
H30 H 0.540260 0.387690 0.886243 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4070(3) 0.35681(14) 0.83651(10) 0.0621(8) Uani 1 1 d . . . . .
H31 H 0.464969 0.330209 0.820359 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4269(4) 0.4725(2) 0.94245(15) 0.1284(17) Uani 1 1 d . . . . .
H32A H 0.357307 0.498088 0.955296 0.193 Uiso 1 1 calc R U . . .
H32B H 0.497003 0.497046 0.928636 0.193 Uiso 1 1 calc R U . . .
H32C H 0.461443 0.448167 0.969672 0.193 Uiso 1 1 calc R U . . .
C21B C 0.4567(16) -0.0268(5) 0.7491(4) 0.126(4) Uani 0.4 1 d . . P C 1
H21A H 0.482222 -0.008599 0.780893 0.190 Uiso 0.4 1 calc R U P C 1
H21B H 0.514547 -0.060276 0.741961 0.190 Uiso 0.4 1 calc R U P C 1
H21C H 0.366487 -0.040847 0.751439 0.190 Uiso 0.4 1 calc R U P C 1
C21A C 0.5754(10) 0.0118(5) 0.7347(4) 0.168(5) Uani 0.6 1 d . . P C -1
H21D H 0.633583 0.042603 0.721741 0.252 Uiso 0.6 1 calc R U P C -1
H21E H 0.615367 -0.027086 0.729659 0.252 Uiso 0.6 1 calc R U P C -1
H21F H 0.560896 0.018321 0.770497 0.252 Uiso 0.6 1 calc R U P C -1


_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 C25 1.234(3) . ?
O2 C11 1.222(3) . ?
O3 C19 1.177(4) . ?
O4 C19 1.309(4) . ?
O4 C20 1.495(5) . ?
O5 C22 1.188(3) . ?
O6 C22 1.319(3) . ?
O6 C23 1.450(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.447(3) . ?
N1 C25 1.341(3) . ?
C1 H1A 0.9800 . ?
C1 C2 1.502(3) . ?
C1 C10 1.555(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.314(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.467(4) . ?
C4 C5 1.373(4) . ?
C4 C9 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.347(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C18 1.523(4) . ?
C11 C12 1.484(4) . ?
C12 C13 1.370(4) . ?
C12 C17 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.544(4) . ?
C18 C22 1.518(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21B 1.338(11) . ?
C20 C21A 1.251(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.344(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.491(3) . ?
C26 C27 1.380(4) . ?
C26 C31 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(4) . ?
C29 C30 1.373(4) . ?
C29 C32 1.520(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C21B C21A 1.515(14) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 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
C19 O4 C20 113.9(4) . . ?
C22 O6 C23 116.4(3) . . ?
C1 N1 H1 118.5 . . ?
C25 N1 H1 118.5 . . ?
C25 N1 C1 123.0(2) . . ?
N1 C1 H1A 107.8 . . ?
N1 C1 C2 112.0(2) . . ?
N1 C1 C10 110.01(19) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 C10 111.2(2) . . ?
C10 C1 H1A 107.8 . . ?
C1 C2 H2 116.6 . . ?
C3 C2 C1 126.8(2) . . ?
C3 C2 H2 116.6 . . ?
C2 C3 H3 116.8 . . ?
C2 C3 C4 126.3(3) . . ?
C4 C3 H3 116.8 . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 C9 116.9(3) . . ?
C9 C4 C3 120.2(3) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C4 C9 C8 122.0(4) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C1 C10 H10 109.2 . . ?
C11 C10 C1 108.7(2) . . ?
C11 C10 H10 109.2 . . ?
C18 C10 C1 111.5(2) . . ?
C18 C10 H10 109.2 . . ?
C18 C10 C11 109.1(2) . . ?
O2 C11 C10 118.5(3) . . ?
O2 C11 C12 120.3(3) . . ?
C12 C11 C10 121.2(3) . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 C17 118.7(3) . . ?
C17 C12 C11 117.9(3) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C10 C18 H18 109.6 . . ?
C10 C18 C19 109.5(2) . . ?
C19 C18 H18 109.6 . . ?
C22 C18 C10 112.7(2) . . ?
C22 C18 H18 109.6 . . ?
C22 C18 C19 105.9(2) . . ?
O3 C19 O4 125.4(4) . . ?
O3 C19 C18 124.8(3) . . ?
O4 C19 C18 109.7(3) . . ?
O4 C20 H20A 109.0 . . ?
O4 C20 H20B 109.0 . . ?
O4 C20 H20C 109.6 . . ?
O4 C20 H20D 109.6 . . ?
H20A C20 H20B 107.8 . . ?
H20A C20 H20C 72.2 . . ?
H20A C20 H20D 138.4 . . ?
H20B C20 H20C 37.8 . . ?
H20B C20 H20D 73.2 . . ?
H20C C20 H20D 108.1 . . ?
C21B C20 O4 110.3(7) . . ?
C21B C20 H20A 40.8 . . ?
C21B C20 H20B 136.5 . . ?
C21B C20 H20C 109.6 . . ?
C21B C20 H20D 109.6 . . ?
C21A C20 O4 112.9(6) . . ?
C21A C20 H20A 109.0 . . ?
C21A C20 H20B 109.0 . . ?
C21A C20 H20C 133.8 . . ?
C21A C20 H20D 40.0 . . ?
C21A C20 C21B 71.5(7) . . ?
O5 C22 O6 124.9(3) . . ?
O5 C22 C18 123.4(3) . . ?
O6 C22 C18 111.8(3) . . ?
O6 C23 H23A 108.9 . . ?
O6 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 O6 113.3(5) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N1 122.1(2) . . ?
O1 C25 C26 120.6(2) . . ?
N1 C25 C26 117.3(2) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 C31 117.2(2) . . ?
C31 C26 C25 124.0(2) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 117.3(3) . . ?
C28 C29 C32 122.0(3) . . ?
C30 C29 C32 120.7(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21B H21A 109.5 . . ?
C20 C21B H21B 109.5 . . ?
C20 C21B H21C 109.5 . . ?
C20 C21B C21A 51.5(5) . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C21A C21B H21A 76.7 . . ?
C21A C21B H21B 84.9 . . ?
C21A C21B H21C 160.2 . . ?
C20 C21A C21B 56.9(6) . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
C21B C21A H21D 165.5 . . ?
C21B C21A H21E 81.7 . . ?
C21B C21A H21F 73.8 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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
O1 C25 C26 C27 -15.3(4) . . . . ?
O1 C25 C26 C31 167.5(3) . . . . ?
O2 C11 C12 C13 160.7(3) . . . . ?
O2 C11 C12 C17 -16.3(5) . . . . ?
O4 C20 C21B C21A -108.3(8) . . . . ?
O4 C20 C21A C21B 104.8(9) . . . . ?
N1 C1 C2 C3 4.1(4) . . . . ?
N1 C1 C10 C11 -170.8(2) . . . . ?
N1 C1 C10 C18 68.9(3) . . . . ?
N1 C25 C26 C27 162.3(3) . . . . ?
N1 C25 C26 C31 -14.9(4) . . . . ?
C1 N1 C25 O1 6.9(4) . . . . ?
C1 N1 C25 C26 -170.6(2) . . . . ?
C1 C2 C3 C4 176.7(2) . . . . ?
C1 C10 C11 O2 -73.1(3) . . . . ?
C1 C10 C11 C12 104.3(3) . . . . ?
C1 C10 C18 C19 171.7(2) . . . . ?
C1 C10 C18 C22 -70.7(3) . . . . ?
C2 C1 C10 C11 -46.2(3) . . . . ?
C2 C1 C10 C18 -166.5(2) . . . . ?
C2 C3 C4 C5 -21.0(5) . . . . ?
C2 C3 C4 C9 159.0(3) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C3 C4 C9 C8 179.9(3) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C7 C8 C9 C4 -0.9(6) . . . . ?
C9 C4 C5 C6 1.0(5) . . . . ?
C10 C1 C2 C3 -119.4(3) . . . . ?
C10 C11 C12 C13 -16.7(5) . . . . ?
C10 C11 C12 C17 166.3(3) . . . . ?
C10 C18 C19 O3 -1.0(5) . . . . ?
C10 C18 C19 O4 -178.5(3) . . . . ?
C10 C18 C22 O5 -53.7(4) . . . . ?
C10 C18 C22 O6 127.7(3) . . . . ?
C11 C10 C18 C19 51.6(3) . . . . ?
C11 C10 C18 C22 169.2(2) . . . . ?
C11 C12 C13 C14 -175.3(3) . . . . ?
C11 C12 C17 C16 175.9(5) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C12 C17 C16 -1.2(7) . . . . ?
C13 C14 C15 C16 -1.1(10) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
C15 C16 C17 C12 -0.3(10) . . . . ?
C17 C12 C13 C14 1.6(6) . . . . ?
C18 C10 C11 O2 48.6(3) . . . . ?
C18 C10 C11 C12 -133.9(3) . . . . ?
C19 O4 C20 C21B 166.7(9) . . . . ?
C19 O4 C20 C21A 88.9(10) . . . . ?
C19 C18 C22 O5 66.0(4) . . . . ?
C19 C18 C22 O6 -112.7(3) . . . . ?
C20 O4 C19 O3 7.9(6) . . . . ?
C20 O4 C19 C18 -174.6(4) . . . . ?
C22 O6 C23 C24 -104.5(6) . . . . ?
C22 C18 C19 O3 -122.8(4) . . . . ?
C22 C18 C19 O4 59.7(3) . . . . ?
C23 O6 C22 O5 -1.7(5) . . . . ?
C23 O6 C22 C18 176.9(3) . . . . ?
C25 N1 C1 C2 90.4(3) . . . . ?
C25 N1 C1 C10 -145.4(2) . . . . ?
C25 C26 C27 C28 -174.5(3) . . . . ?
C25 C26 C31 C30 175.0(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C26 C31 C30 -2.3(4) . . . . ?
C27 C28 C29 C30 -2.1(5) . . . . ?
C27 C28 C29 C32 176.8(4) . . . . ?
C28 C29 C30 C31 2.7(5) . . . . ?
C29 C30 C31 C26 -0.5(5) . . . . ?
C31 C26 C27 C28 2.9(5) . . . . ?
C32 C29 C30 C31 -176.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(10)
2 1(10)

