# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_SP-1162
_database_code_depnum_ccdc_archive 'CCDC 2331633'
loop_
_audit_author_name
_audit_author_address
'Jaideep Saha'
;National Institute of Pharmaceutical Education and Research
India
;
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-04-03 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         'C31 H29 N O5'
_chemical_formula_sum            'C31 H29 N O5'
_chemical_formula_weight         495.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8447(8)
_cell_length_b                   11.1980(8)
_cell_length_c                   12.0881(10)
_cell_angle_alpha                101.529(3)
_cell_angle_beta                 90.637(3)
_cell_angle_gamma                113.153(3)
_cell_volume                     1315.93(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    6789
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.44
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.993

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_T_max  0.7453

_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42149
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.457
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4884
_reflns_number_gt                3229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'




_refine_special_details          
;
 one of the CO2Et groups was disordered over two positions with an
 occupancy ratio of 62:38. Disordered atom positions were identified
 from electron density peaks and refined using geometrical restraints
 DFIX and SADI. The anisotropic displacement parameters of disordered 
 atoms were restrained to be equal using SIMU restraint

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.8131P] 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_number_reflns         4884
_refine_ls_number_parameters     353
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 0.1785(3) 0.1593(3) 0.0742(3) 0.0589(8) Uani 1 1 d . . . . .
H1 H 0.098327 0.119368 0.105258 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2220(4) 0.0823(3) -0.0078(3) 0.0821(11) Uani 1 1 d . . . . .
H2 H 0.170662 -0.008752 -0.031731 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3402(4) 0.1405(4) -0.0531(3) 0.0885(12) Uani 1 1 d . . . . .
H3 H 0.368755 0.089144 -0.108440 0.106 Uiso 1 1 calc R U . . .
C4 C 0.4163(4) 0.2737(4) -0.0175(3) 0.0749(10) Uani 1 1 d . . . . .
H4 H 0.497734 0.312725 -0.047020 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.3503(3) 0.0622(2) 0.0542(7) Uani 1 1 d . . . . .
H5 H 0.423867 0.441494 0.084521 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2536(2) 0.2946(2) 0.1098(2) 0.0395(6) Uani 1 1 d . . . . .
C7 C 0.2125(2) 0.3825(2) 0.2021(2) 0.0364(6) Uani 1 1 d . . . . .
C8 C 0.2289(2) 0.5132(2) 0.1677(2) 0.0391(6) Uani 1 1 d . . . . .
C9 C 0.2921(3) 0.6383(3) 0.2371(3) 0.0552(7) Uani 1 1 d . . . . .
H9 H 0.329940 0.647514 0.309425 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3001(4) 0.7506(3) 0.2005(3) 0.0724(10) Uani 1 1 d . . . . .
H10 H 0.343591 0.834334 0.248264 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2445(4) 0.7395(4) 0.0947(3) 0.0749(10) Uani 1 1 d . . . . .
H11 H 0.250301 0.815198 0.070541 0.090 Uiso 1 1 calc R U . . .
C12 C 0.1805(3) 0.6163(4) 0.0250(3) 0.0666(9) Uani 1 1 d . . . . .
H12 H 0.142303 0.607887 -0.046934 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1724(3) 0.5042(3) 0.0608(2) 0.0529(7) Uani 1 1 d . . . . .
H13 H 0.128313 0.420853 0.012549 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0618(3) 0.3229(3) 0.2228(2) 0.0442(6) Uani 1 1 d . . . . .
C15 C 0.0478(3) 0.3690(4) 0.3445(3) 0.0791(11) Uani 1 1 d . . . . .
H15A H -0.014611 0.295321 0.373287 0.095 Uiso 1 1 calc R U . . .
H15B H 0.013182 0.437738 0.352875 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1858(3) 0.4237(3) 0.4102(2) 0.0534(7) Uani 1 1 d . . . . .
H16 H 0.212054 0.516843 0.449643 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2861(2) 0.4114(2) 0.3218(2) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.367723 0.494140 0.334557 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2773(3) 0.2783(2) 0.4490(2) 0.0436(6) Uani 1 1 d . . . . .
C19 C 0.2008(3) 0.3425(3) 0.4908(2) 0.0497(7) Uani 1 1 d . . . . .
C20 C 0.1315(3) 0.3336(3) 0.5931(3) 0.0635(8) Uani 1 1 d . . . . .
C21 C 0.1077(5) 0.2548(5) 0.7658(3) 0.1153(16) Uani 1 1 d . . . . .
H21A H 0.177033 0.275779 0.826622 0.138 Uiso 1 1 calc R U . . .
H21B H 0.065909 0.317648 0.784369 0.138 Uiso 1 1 calc R U . . .
C22 C 0.0111(5) 0.1264(6) 0.7586(5) 0.140(2) Uani 1 1 d . . . . .
H22A H -0.027148 0.120784 0.829571 0.210 Uiso 1 1 calc R U . . .
H22B H -0.058715 0.105892 0.699444 0.210 Uiso 1 1 calc R U . . .
H22C H 0.052370 0.064038 0.741682 0.210 Uiso 1 1 calc R U . . .
C26 C 0.4296(2) 0.2739(3) 0.3012(2) 0.0440(6) Uani 1 1 d . . . . .
C27 C 0.4107(3) 0.1461(3) 0.2557(3) 0.0648(9) Uani 1 1 d . . . . .
H27 H 0.326738 0.077314 0.254148 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5154(3) 0.1178(3) 0.2118(4) 0.0828(11) Uani 1 1 d . . . . .
H28 H 0.501221 0.030006 0.180462 0.099 Uiso 1 1 calc R U . . .
C29 C 0.6395(3) 0.2171(4) 0.2139(3) 0.0731(10) Uani 1 1 d . . . . .
H29 H 0.709924 0.197746 0.184245 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6584(3) 0.3446(4) 0.2597(3) 0.0781(10) Uani 1 1 d . . . . .
H30 H 0.742659 0.412877 0.261251 0.094 Uiso 1 1 calc R U . . .
C31 C 0.5548(3) 0.3748(3) 0.3042(3) 0.0664(9) Uani 1 1 d . . . . .
H31 H 0.569498 0.462578 0.336085 0.080 Uiso 1 1 calc R U . . .
N1 N 0.3182(2) 0.3010(2) 0.34515(18) 0.0436(5) Uani 1 1 d . . . . .
O1 O -0.02999(19) 0.2555(2) 0.15055(19) 0.0649(6) Uani 1 1 d . . . . .
O4 O 0.0505(3) 0.3805(3) 0.6161(2) 0.0920(8) Uani 1 1 d . . . . .
O5 O 0.1699(3) 0.2702(3) 0.66037(19) 0.0920(8) Uani 1 1 d . . . . .
C23 C 0.3310(3) 0.2006(3) 0.5089(3) 0.0583(8) Uani 1 1 d . . . . .
O2 O 0.4386(3) 0.2508(3) 0.5624(2) 0.0994(9) Uani 1 1 d . . . . .
O3 O 0.2472(3) 0.0756(2) 0.4932(2) 0.0870(8) Uani 1 1 d D U . . .
C24 C 0.264(2) -0.0074(14) 0.5726(12) 0.134(5) Uani 0.62(2) 1 d D U P A 1
H24A H 0.342862 0.044124 0.626739 0.161 Uiso 0.62(2) 1 calc R U P A 1
H24B H 0.185411 -0.038018 0.613788 0.161 Uiso 0.62(2) 1 calc R U P A 1
C25 C 0.2797(16) -0.1175(13) 0.5012(8) 0.116(4) Uani 0.62(2) 1 d D U P A 1
H25A H 0.290892 -0.174231 0.546760 0.175 Uiso 0.62(2) 1 calc R U P A 1
H25B H 0.201068 -0.166922 0.447969 0.175 Uiso 0.62(2) 1 calc R U P A 1
H25C H 0.357567 -0.085276 0.460841 0.175 Uiso 0.62(2) 1 calc R U P A 1
C24' C 0.3215(16) 0.0053(18) 0.545(2) 0.092(5) Uani 0.38(2) 1 d D U P A 2
H24C H 0.382823 -0.016040 0.495159 0.110 Uiso 0.38(2) 1 calc R U P A 2
H24D H 0.369629 0.056613 0.618588 0.110 Uiso 0.38(2) 1 calc R U P A 2
C25' C 0.203(2) -0.115(3) 0.554(3) 0.203(13) Uani 0.38(2) 1 d D U P A 2
H25D H 0.231201 -0.172310 0.586620 0.304 Uiso 0.38(2) 1 calc R U P A 2
H25E H 0.143190 -0.088760 0.602261 0.304 Uiso 0.38(2) 1 calc R U P A 2
H25F H 0.156221 -0.160514 0.480360 0.304 Uiso 0.38(2) 1 calc R U P A 2


_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 C6 1.380(4) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(3) . ?
C7 C8 1.545(3) . ?
C7 C14 1.548(3) . ?
C7 C17 1.555(3) . ?
C8 C9 1.378(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O1 1.204(3) . ?
C14 C15 1.488(4) . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.507(4) . ?
C16 C17 1.558(3) . ?
C16 H16 0.9800 . ?
C17 N1 1.485(3) . ?
C17 H17 0.9800 . ?
C18 C19 1.338(4) . ?
C18 N1 1.375(3) . ?
C18 C23 1.505(4) . ?
C19 C20 1.454(4) . ?
C20 O4 1.197(4) . ?
C20 O5 1.340(4) . ?
C21 C22 1.392(6) . ?
C21 O5 1.457(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 C27 1.359(4) . ?
C26 C31 1.378(4) . ?
C26 N1 1.439(3) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C23 O2 1.190(3) . ?
C23 O3 1.308(4) . ?
O3 C24 1.518(10) . ?
O3 C24' 1.533(11) . ?
C24 C25 1.426(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24' C25' 1.476(18) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 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
C6 C1 C2 120.4(3) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C7 119.5(2) . . ?
C6 C7 C8 110.77(19) . . ?
C6 C7 C14 114.7(2) . . ?
C8 C7 C14 102.57(17) . . ?
C6 C7 C17 114.01(18) . . ?
C8 C7 C17 111.06(19) . . ?
C14 C7 C17 102.95(19) . . ?
C9 C8 C13 117.6(2) . . ?
C9 C8 C7 124.4(2) . . ?
C13 C8 C7 118.0(2) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O1 C14 C15 125.4(3) . . ?
O1 C14 C7 125.2(2) . . ?
C15 C14 C7 109.3(2) . . ?
C14 C15 C16 108.2(2) . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C19 C16 C15 114.9(3) . . ?
C19 C16 C17 102.8(2) . . ?
C15 C16 C17 106.6(2) . . ?
C19 C16 H16 110.7 . . ?
C15 C16 H16 110.7 . . ?
C17 C16 H16 110.7 . . ?
N1 C17 C7 114.56(19) . . ?
N1 C17 C16 103.50(19) . . ?
C7 C17 C16 107.20(19) . . ?
N1 C17 H17 110.4 . . ?
C7 C17 H17 110.4 . . ?
C16 C17 H17 110.4 . . ?
C19 C18 N1 113.1(2) . . ?
C19 C18 C23 126.7(2) . . ?
N1 C18 C23 119.8(2) . . ?
C18 C19 C20 128.3(3) . . ?
C18 C19 C16 109.7(2) . . ?
C20 C19 C16 122.0(3) . . ?
O4 C20 O5 123.4(3) . . ?
O4 C20 C19 123.6(3) . . ?
O5 C20 C19 113.0(3) . . ?
C22 C21 O5 112.3(4) . . ?
C22 C21 H21A 109.2 . . ?
O5 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O5 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 C31 119.3(2) . . ?
C27 C26 N1 119.2(2) . . ?
C31 C26 N1 121.4(2) . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.5(3) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C18 N1 C26 121.4(2) . . ?
C18 N1 C17 108.65(19) . . ?
C26 N1 C17 122.8(2) . . ?
C20 O5 C21 118.3(3) . . ?
O2 C23 O3 126.1(3) . . ?
O2 C23 C18 121.9(3) . . ?
O3 C23 C18 112.0(3) . . ?
C23 O3 C24 119.0(8) . . ?
C23 O3 C24' 106.4(7) . . ?
C25 C24 O3 105.4(11) . . ?
C25 C24 H24A 110.7 . . ?
O3 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
O3 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25' C24' O3 97.8(15) . . ?
C25' C24' H24C 112.2 . . ?
O3 C24' H24C 112.2 . . ?
C25' C24' H24D 112.2 . . ?
O3 C24' H24D 112.2 . . ?
H24C C24' H24D 109.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 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
C6 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C6 C7 -178.0(3) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C1 C6 C7 C8 -135.8(2) . . . . ?
C5 C6 C7 C8 46.6(3) . . . . ?
C1 C6 C7 C14 -20.3(3) . . . . ?
C5 C6 C7 C14 162.1(2) . . . . ?
C1 C6 C7 C17 98.1(3) . . . . ?
C5 C6 C7 C17 -79.6(3) . . . . ?
C6 C7 C8 C9 -132.0(3) . . . . ?
C14 C7 C8 C9 105.1(3) . . . . ?
C17 C7 C8 C9 -4.3(3) . . . . ?
C6 C7 C8 C13 50.1(3) . . . . ?
C14 C7 C8 C13 -72.8(3) . . . . ?
C17 C7 C8 C13 177.8(2) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C7 C8 C13 C12 178.7(2) . . . . ?
C6 C7 C14 O1 -35.3(3) . . . . ?
C8 C7 C14 O1 84.9(3) . . . . ?
C17 C7 C14 O1 -159.7(2) . . . . ?
C6 C7 C14 C15 148.3(2) . . . . ?
C8 C7 C14 C15 -91.5(3) . . . . ?
C17 C7 C14 C15 23.9(3) . . . . ?
O1 C14 C15 C16 167.6(3) . . . . ?
C7 C14 C15 C16 -16.0(3) . . . . ?
C14 C15 C16 C19 -112.0(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C6 C7 C17 N1 -33.2(3) . . . . ?
C8 C7 C17 N1 -159.22(19) . . . . ?
C14 C7 C17 N1 91.6(2) . . . . ?
C6 C7 C17 C16 -147.4(2) . . . . ?
C8 C7 C17 C16 86.6(2) . . . . ?
C14 C7 C17 C16 -22.6(2) . . . . ?
C19 C16 C17 N1 13.6(3) . . . . ?
C15 C16 C17 N1 -107.6(3) . . . . ?
C19 C16 C17 C7 135.0(2) . . . . ?
C15 C16 C17 C7 13.9(3) . . . . ?
N1 C18 C19 C20 174.6(3) . . . . ?
C23 C18 C19 C20 -12.2(5) . . . . ?
N1 C18 C19 C16 -1.3(3) . . . . ?
C23 C18 C19 C16 171.8(3) . . . . ?
C15 C16 C19 C18 107.2(3) . . . . ?
C17 C16 C19 C18 -8.2(3) . . . . ?
C15 C16 C19 C20 -69.1(4) . . . . ?
C17 C16 C19 C20 175.6(3) . . . . ?
C18 C19 C20 O4 -169.4(3) . . . . ?
C16 C19 C20 O4 6.1(5) . . . . ?
C18 C19 C20 O5 12.0(5) . . . . ?
C16 C19 C20 O5 -172.5(3) . . . . ?
C31 C26 C27 C28 -0.8(5) . . . . ?
N1 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C27 C26 C31 C30 0.9(5) . . . . ?
N1 C26 C31 C30 -179.1(3) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
C19 C18 N1 C26 162.0(2) . . . . ?
C23 C18 N1 C26 -11.6(4) . . . . ?
C19 C18 N1 C17 10.9(3) . . . . ?
C23 C18 N1 C17 -162.8(2) . . . . ?
C27 C26 N1 C18 77.6(3) . . . . ?
C31 C26 N1 C18 -102.4(3) . . . . ?
C27 C26 N1 C17 -135.4(3) . . . . ?
C31 C26 N1 C17 44.6(4) . . . . ?
C7 C17 N1 C18 -131.5(2) . . . . ?
C16 C17 N1 C18 -15.1(3) . . . . ?
C7 C17 N1 C26 77.9(3) . . . . ?
C16 C17 N1 C26 -165.7(2) . . . . ?
O4 C20 O5 C21 1.4(5) . . . . ?
C19 C20 O5 C21 180.0(3) . . . . ?
C22 C21 O5 C20 103.4(5) . . . . ?
C19 C18 C23 O2 -91.6(4) . . . . ?
N1 C18 C23 O2 81.1(4) . . . . ?
C19 C18 C23 O3 89.2(4) . . . . ?
N1 C18 C23 O3 -98.0(3) . . . . ?
O2 C23 O3 C24 18.5(9) . . . . ?
C18 C23 O3 C24 -162.4(8) . . . . ?
O2 C23 O3 C24' -6.3(11) . . . . ?
C18 C23 O3 C24' 172.9(11) . . . . ?
C23 O3 C24 C25 -122.8(14) . . . . ?
C23 O3 C24' C25' 162(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15B O4 0.97 2.36 3.326(5) 174.3 2_566 yes
C25'^b H25F^b O4 0.96 2.63 3.41(3) 139.2 2_556 yes

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035



# start Validation Reply Form
_vrf_PLAT910_SP-1162             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The intensity of these reflections are affected by the beamstop 
in Bruker D8 VENTURE SC_XRD system, hence those are omitted from 
refinement
;
# end Validation Reply Form

