# 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_mo_ss290422_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2207095'
loop_
_audit_author_name
_audit_author_address
'Arghyadip Bhowmik'
;PhD Scholar at Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C38 H32 N3 O4), 4(C4 H8 O2), 0.2[C4H6O3], 2[C4H6O3]'
_chemical_formula_sum            'C168 H164 N12 O24'
_chemical_formula_weight         2735.10
_chemical_absolute_configuration rmad
_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.094(3)
_cell_length_b                   18.129(3)
_cell_length_c                   14.040(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3841.9(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    144.98
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.1033 after correction.
The Ratio of minimum to maximum transmission is 0.6698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25718
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      144.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III 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         0.784
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4953
_reflns_number_total             6777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_coef       0.0125(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.026
_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)+(0.0463P)²+0.7263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C01E(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6A), C10(H10), C22(H22), C9(H9), C33(H33), C39(H39), C26(H26), C11(H11),
 C28(H28), C38(H38), C37(H37), C16(H16), C35(H35), C23(H23), C13(H13), C30(H30),
  C32(H32), C25(H25), C31(H31), C14(H14), C15(H15), C24(H24)
2.d Idealised Me refined as rotating group:
 C01G(H01C,H01D,H01E), C01H(H01F,H01G,H01H)
2.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.33722(19) 0.43719(14) 0.97646(19) 0.0304(7) Uani 1 1 d . . . . .
O2 O 0.09514(19) 0.69556(15) 0.8877(2) 0.0350(7) Uani 1 1 d . . . . .
O3 O 0.08846(19) 0.44461(14) 0.8906(2) 0.0369(8) Uani 1 1 d . . . . .
N2 N 0.2219(2) 0.50152(18) 0.9056(2) 0.0240(8) Uani 1 1 d . . . . .
N1 N 0.3209(2) 0.32103(17) 0.8404(2) 0.0257(8) Uani 1 1 d . . . . .
O4 O 0.1351(2) 0.46298(18) 0.5475(2) 0.0485(9) Uani 1 1 d . . . . .
N3 N 0.0939(2) 0.57059(18) 0.8858(3) 0.0285(8) Uani 1 1 d . . . . .
O6 O 0.5231(2) 0.42408(19) 1.0125(3) 0.0706(13) Uani 1 1 d . . . . .
H6 H 0.498330 0.460821 0.987641 0.106 Uiso 1 1 calc R U . . .
O7 O 0.1753(3) 0.5226(2) 0.6803(3) 0.0728(12) Uani 1 1 d . . . . .
C19 C 0.1317(3) 0.5022(2) 0.8924(3) 0.0269(9) Uani 1 1 d . . . . .
C6 C 0.2716(3) 0.5657(2) 0.8975(3) 0.0259(9) Uani 1 1 d . . . . .
H6A H 0.334366 0.562309 0.899964 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3889(3) 0.3143(2) 0.6808(3) 0.0275(10) Uani 1 1 d . . . . .
C8 C 0.2886(3) 0.7005(2) 0.8791(3) 0.0266(9) Uani 1 1 d . . . . .
C21 C 0.2329(3) 0.2608(2) 0.7148(3) 0.0283(10) Uani 1 1 d . . . . .
C10 C 0.3994(3) 0.7825(2) 0.9458(3) 0.0324(10) Uani 1 1 d . . . . .
H10 H 0.439026 0.794041 0.996274 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1594(3) 0.2645(2) 0.7740(3) 0.0310(10) Uani 1 1 d . . . . .
H22 H 0.166635 0.281228 0.837619 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3279(3) 0.2754(2) 0.7519(3) 0.0251(9) Uani 1 1 d . . . . .
C9 C 0.3461(3) 0.7189(2) 0.9511(3) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.350044 0.688098 1.005677 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3593(3) 0.1968(2) 0.7762(3) 0.0271(10) Uani 1 1 d . . . . .
C1 C 0.2865(3) 0.3953(2) 0.8218(3) 0.0256(9) Uani 1 1 d . . . . .
H1A H 0.233543 0.392769 0.780357 0.031 Uiso 1 1 calc R U . . .
H1B H 0.332027 0.425763 0.789673 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1383(3) 0.6377(2) 0.8858(3) 0.0268(9) Uani 1 1 d . . . . .
C7 C 0.2341(3) 0.6324(2) 0.8863(3) 0.0261(9) Uani 1 1 d . . . . .
C33 C 0.4804(3) 0.3105(2) 0.6927(3) 0.0341(11) Uani 1 1 d . . . . .
H33 H 0.504212 0.278437 0.739822 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2627(3) 0.4283(2) 0.9172(3) 0.0267(10) Uani 1 1 d . . . . .
H2 H 0.219455 0.395043 0.949754 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2818(3) 0.7464(2) 0.7969(3) 0.0282(10) Uani 1 1 d . . . . .
C12 C 0.3361(3) 0.8110(2) 0.7923(3) 0.0331(10) Uani 1 1 d . . . . .
C39 C 0.3344(3) 0.1635(2) 0.8620(3) 0.0320(10) Uani 1 1 d . . . . .
H39 H 0.305189 0.191492 0.909811 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2203(3) 0.2341(2) 0.6226(3) 0.0353(11) Uani 1 1 d . . . . .
H26 H 0.269346 0.230666 0.580490 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3942(3) 0.8278(2) 0.8681(3) 0.0355(11) Uani 1 1 d . . . . .
H11 H 0.429893 0.870841 0.865126 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3786(3) 0.3656(2) 0.9920(3) 0.0311(10) Uani 1 1 d . . . . .
H3A H 0.335597 0.333266 1.026545 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3562(3) 0.3618(2) 0.6109(3) 0.0334(10) Uani 1 1 d . . . . .
H28 H 0.294010 0.366662 0.602279 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4204(3) 0.0797(2) 0.7240(3) 0.0394(11) Uani 1 1 d . . . . .
C38 C 0.3525(3) 0.0892(2) 0.8770(3) 0.0393(11) Uani 1 1 d . . . . .
H38 H 0.335031 0.066648 0.935100 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3955(3) 0.0477(2) 0.8089(3) 0.0394(12) Uani 1 1 d . . . . .
H37 H 0.407860 -0.002910 0.820442 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2259(3) 0.7302(3) 0.7177(3) 0.0366(11) Uani 1 1 d . . . . .
H16 H 0.190920 0.686638 0.718456 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4027(3) 0.1540(2) 0.7080(3) 0.0320(10) Uani 1 1 d . . . . .
H35 H 0.420430 0.176012 0.649579 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4018(3) 0.3292(2) 0.8981(3) 0.0296(10) Uani 1 1 d . . . . .
H4A H 0.445612 0.359779 0.863457 0.035 Uiso 1 1 calc R U . . .
H4B H 0.428528 0.280201 0.909969 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0757(3) 0.2445(2) 0.7428(3) 0.0371(11) Uani 1 1 d . . . . .
H23 H 0.026085 0.249092 0.784096 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3308(4) 0.8561(3) 0.7086(3) 0.0449(13) Uani 1 1 d . . . . .
H13 H 0.366975 0.898814 0.703725 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4145(4) 0.4027(2) 0.5530(3) 0.0425(12) Uani 1 1 d . . . . .
H30 H 0.391838 0.433656 0.504168 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5374(3) 0.3522(2) 0.6377(3) 0.0429(12) Uani 1 1 d . . . . .
H32 H 0.599516 0.349686 0.648193 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1371(3) 0.2126(3) 0.5918(3) 0.0446(13) Uani 1 1 d . . . . .
H25 H 0.129916 0.194135 0.528904 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4579(3) 0.3780(3) 1.0554(4) 0.0480(13) Uani 1 1 d . . . . .
H5A H 0.438046 0.400798 1.115793 0.058 Uiso 1 1 calc R U . . .
H5B H 0.485027 0.329720 1.070940 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5040(4) 0.3975(3) 0.5674(3) 0.0457(13) Uani 1 1 d . . . . .
H31 H 0.543352 0.425353 0.528673 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2751(4) 0.8388(3) 0.6365(4) 0.0505(14) Uani 1 1 d . . . . .
H14 H 0.272209 0.869754 0.582053 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2218(3) 0.7760(3) 0.6412(3) 0.0445(13) Uani 1 1 d . . . . .
H15 H 0.182354 0.765110 0.590441 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0647(3) 0.2176(2) 0.6507(4) 0.0447(13) Uani 1 1 d . . . . .
H24 H 0.007770 0.202886 0.628925 0.054 Uiso 1 1 calc R U . . .
C01D C 0.1798(3) 0.5151(3) 0.5955(4) 0.0463(13) Uani 1 1 d . . . . .
C01E C 0.0776(4) 0.4154(3) 0.6025(4) 0.0500(13) Uani 1 1 d . . . . .
H01A H 0.045656 0.444185 0.651586 0.060 Uiso 1 1 calc R U . . .
H01B H 0.112563 0.376409 0.634637 0.060 Uiso 1 1 calc R U . . .
C01G C 0.2346(4) 0.5611(3) 0.5303(4) 0.0592(15) Uani 1 1 d . . . . .
H01C H 0.283990 0.531681 0.505778 0.089 Uiso 1 1 calc R U . . .
H01D H 0.257766 0.603754 0.565249 0.089 Uiso 1 1 calc R U . . .
H01E H 0.197969 0.578249 0.477072 0.089 Uiso 1 1 calc R U . . .
C01H C 0.0133(4) 0.3817(3) 0.5334(4) 0.0584(15) Uani 1 1 d . . . . .
H01F H 0.046056 0.356852 0.482378 0.088 Uiso 1 1 calc R U . . .
H01G H -0.023970 0.420562 0.505977 0.088 Uiso 1 1 calc R U . . .
H01H H -0.024072 0.345845 0.566677 0.088 Uiso 1 1 calc R U . . .
H36 H 0.461(4) 0.051(3) 0.673(5) 0.10(2) Uiso 1 1 d . . . . .
H3 H 0.036(3) 0.571(2) 0.886(3) 0.031(12) 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 C2 1.407(5) . ?
O1 C3 1.457(5) . ?
O2 C18 1.235(5) . ?
O3 C19 1.232(5) . ?
N2 C19 1.373(5) . ?
N2 C6 1.389(5) . ?
N2 C2 1.472(5) . ?
N1 C20 1.496(5) . ?
N1 C1 1.466(5) . ?
N1 C4 1.474(5) . ?
O4 C01D 1.342(6) . ?
O4 C01E 1.448(6) . ?
N3 C19 1.368(5) . ?
N3 C18 1.389(5) . ?
N3 H3 0.87(4) . ?
O6 H6 0.8400 . ?
O6 C5 1.425(6) . ?
O7 C01D 1.200(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.345(6) . ?
C27 C20 1.531(6) . ?
C27 C33 1.393(6) . ?
C27 C28 1.397(6) . ?
C8 C9 1.375(6) . ?
C8 C7 1.487(5) . ?
C8 C17 1.426(6) . ?
C21 C22 1.388(6) . ?
C21 C20 1.548(6) . ?
C21 C26 1.395(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.408(6) . ?
C10 C11 1.367(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(6) . ?
C20 C34 1.540(5) . ?
C9 H9 0.9500 . ?
C34 C39 1.400(6) . ?
C34 C35 1.395(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(5) . ?
C18 C7 1.450(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(6) . ?
C2 H2 1.0000 . ?
C17 C12 1.431(6) . ?
C17 C16 1.426(6) . ?
C12 C11 1.412(6) . ?
C12 C13 1.434(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(6) . ?
C11 H11 0.9500 . ?
C3 H3A 1.0000 . ?
C3 C4 1.515(6) . ?
C3 C5 1.509(6) . ?
C28 H28 0.9500 . ?
C28 C30 1.408(6) . ?
C36 C37 1.378(7) . ?
C36 C35 1.391(6) . ?
C36 H36 1.08(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.378(6) . ?
C37 H37 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.358(6) . ?
C35 H35 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C31 H31 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.395(7) . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C01D C01G 1.489(7) . ?
C01E H01A 0.9900 . ?
C01E H01B 0.9900 . ?
C01E C01H 1.502(7) . ?
C01G H01C 0.9800 . ?
C01G H01D 0.9800 . ?
C01G H01E 0.9800 . ?
C01H H01F 0.9800 . ?
C01H H01G 0.9800 . ?
C01H H01H 0.9800 . ?

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 C3 109.2(3) . . ?
C19 N2 C6 121.1(3) . . ?
C19 N2 C2 116.0(3) . . ?
C6 N2 C2 122.5(3) . . ?
C1 N1 C20 112.7(3) . . ?
C1 N1 C4 107.4(3) . . ?
C4 N1 C20 117.0(3) . . ?
C01D O4 C01E 116.9(4) . . ?
C19 N3 C18 126.4(4) . . ?
C19 N3 H3 115(3) . . ?
C18 N3 H3 119(3) . . ?
C5 O6 H6 109.5 . . ?
O3 C19 N2 121.4(4) . . ?
O3 C19 N3 123.1(4) . . ?
N3 C19 N2 115.5(4) . . ?
N2 C6 H6A 118.8 . . ?
C7 C6 N2 122.4(4) . . ?
C7 C6 H6A 118.8 . . ?
C33 C27 C20 119.7(4) . . ?
C33 C27 C28 117.8(4) . . ?
C28 C27 C20 122.0(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 C17 119.9(4) . . ?
C17 C8 C7 120.0(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 C26 117.5(4) . . ?
C26 C21 C20 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
N1 C20 C27 109.2(3) . . ?
N1 C20 C21 108.0(3) . . ?
N1 C20 C34 110.5(3) . . ?
C27 C20 C21 114.6(3) . . ?
C27 C20 C34 112.6(3) . . ?
C34 C20 C21 101.6(3) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C39 C34 C20 120.4(4) . . ?
C35 C34 C20 120.5(3) . . ?
C35 C34 C39 118.5(4) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
N1 C1 C2 106.9(3) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
O2 C18 N3 119.4(4) . . ?
O2 C18 C7 125.6(4) . . ?
N3 C18 C7 115.0(4) . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 C18 118.7(4) . . ?
C18 C7 C8 119.8(3) . . ?
C27 C33 H33 119.3 . . ?
C32 C33 C27 121.5(4) . . ?
C32 C33 H33 119.3 . . ?
O1 C2 N2 107.3(3) . . ?
O1 C2 C1 112.3(3) . . ?
O1 C2 H2 108.7 . . ?
N2 C2 C1 111.0(3) . . ?
N2 C2 H2 108.7 . . ?
C1 C2 H2 108.7 . . ?
C8 C17 C12 118.2(4) . . ?
C16 C17 C8 123.6(4) . . ?
C16 C17 C12 118.2(4) . . ?
C17 C12 C13 118.2(4) . . ?
C11 C12 C17 119.9(4) . . ?
C11 C12 C13 122.0(4) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
O1 C3 H3A 108.5 . . ?
O1 C3 C4 110.9(3) . . ?
O1 C3 C5 107.2(3) . . ?
C4 C3 H3A 108.5 . . ?
C5 C3 H3A 108.5 . . ?
C5 C3 C4 113.2(4) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C30 120.6(4) . . ?
C30 C28 H28 119.7 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 122(3) . . ?
C35 C36 H36 118(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.1(4) . . ?
C37 C38 H38 119.4 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.4 . . ?
N1 C4 C3 109.3(3) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C28 C30 H30 120.1 . . ?
C31 C30 C28 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
O6 C5 C3 112.7(4) . . ?
O6 C5 H5A 109.0 . . ?
O6 C5 H5B 109.0 . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
O4 C01D C01G 111.4(4) . . ?
O7 C01D O4 123.4(5) . . ?
O7 C01D C01G 125.2(5) . . ?
O4 C01E H01A 110.4 . . ?
O4 C01E H01B 110.4 . . ?
O4 C01E C01H 106.5(4) . . ?
H01A C01E H01B 108.6 . . ?
C01H C01E H01A 110.4 . . ?
C01H C01E H01B 110.4 . . ?
C01D C01G H01C 109.5 . . ?
C01D C01G H01D 109.5 . . ?
C01D C01G H01E 109.5 . . ?
H01C C01G H01D 109.5 . . ?
H01C C01G H01E 109.5 . . ?
H01D C01G H01E 109.5 . . ?
C01E C01H H01F 109.5 . . ?
C01E C01H H01G 109.5 . . ?
C01E C01H H01H 109.5 . . ?
H01F C01H H01G 109.5 . . ?
H01F C01H H01H 109.5 . . ?
H01G C01H H01H 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 C3 C4 N1 -58.1(4) . . . . ?
O1 C3 C5 O6 -62.7(5) . . . . ?
O2 C18 C7 C6 170.7(4) . . . . ?
O2 C18 C7 C8 -6.5(6) . . . . ?
N2 C6 C7 C8 179.2(4) . . . . ?
N2 C6 C7 C18 2.0(6) . . . . ?
N1 C20 C34 C39 33.6(5) . . . . ?
N1 C20 C34 C35 -155.2(4) . . . . ?
N1 C1 C2 O1 63.6(4) . . . . ?
N1 C1 C2 N2 -176.2(3) . . . . ?
N3 C18 C7 C6 -7.4(6) . . . . ?
N3 C18 C7 C8 175.4(3) . . . . ?
C19 N2 C6 C7 7.0(6) . . . . ?
C19 N2 C2 O1 -149.5(3) . . . . ?
C19 N2 C2 C1 87.5(4) . . . . ?
C19 N3 C18 O2 -173.7(4) . . . . ?
C19 N3 C18 C7 4.6(6) . . . . ?
C6 N2 C19 O3 173.1(4) . . . . ?
C6 N2 C19 N3 -9.6(5) . . . . ?
C6 N2 C2 O1 37.5(5) . . . . ?
C6 N2 C2 C1 -85.6(4) . . . . ?
C27 C20 C34 C39 156.1(4) . . . . ?
C27 C20 C34 C35 -32.7(5) . . . . ?
C27 C33 C32 C31 -1.7(7) . . . . ?
C27 C28 C30 C31 -2.1(7) . . . . ?
C8 C17 C12 C11 -0.1(6) . . . . ?
C8 C17 C12 C13 178.5(4) . . . . ?
C8 C17 C16 C15 179.8(4) . . . . ?
C21 C22 C23 C24 2.1(6) . . . . ?
C21 C20 C34 C39 -80.8(4) . . . . ?
C21 C20 C34 C35 90.4(4) . . . . ?
C21 C26 C25 C24 0.6(7) . . . . ?
C22 C21 C20 N1 -22.7(5) . . . . ?
C22 C21 C20 C27 -144.7(4) . . . . ?
C22 C21 C20 C34 93.6(4) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C20 N1 C1 C2 167.0(3) . . . . ?
C20 N1 C4 C3 -170.4(3) . . . . ?
C20 C27 C33 C32 -171.7(4) . . . . ?
C20 C27 C28 C30 173.3(4) . . . . ?
C20 C21 C22 C23 -173.6(4) . . . . ?
C20 C21 C26 C25 172.4(4) . . . . ?
C20 C34 C39 C38 170.9(4) . . . . ?
C20 C34 C35 C36 -170.9(4) . . . . ?
C9 C8 C7 C6 -57.6(6) . . . . ?
C9 C8 C7 C18 119.5(4) . . . . ?
C9 C8 C17 C12 0.0(6) . . . . ?
C9 C8 C17 C16 178.0(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C34 C39 C38 C37 0.5(7) . . . . ?
C1 N1 C20 C27 58.7(4) . . . . ?
C1 N1 C20 C21 -66.5(4) . . . . ?
C1 N1 C20 C34 -176.9(3) . . . . ?
C1 N1 C4 C3 61.8(4) . . . . ?
C18 N3 C19 O3 -179.0(4) . . . . ?
C18 N3 C19 N2 3.8(6) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C7 C8 C17 C12 -179.3(4) . . . . ?
C7 C8 C17 C16 -1.4(6) . . . . ?
C33 C27 C20 N1 78.4(4) . . . . ?
C33 C27 C20 C21 -160.4(4) . . . . ?
C33 C27 C20 C34 -44.8(5) . . . . ?
C33 C27 C28 C30 1.8(6) . . . . ?
C33 C32 C31 C30 1.4(7) . . . . ?
C2 O1 C3 C4 55.8(4) . . . . ?
C2 O1 C3 C5 179.8(4) . . . . ?
C2 N2 C19 O3 0.0(6) . . . . ?
C2 N2 C19 N3 177.3(3) . . . . ?
C2 N2 C6 C7 179.6(4) . . . . ?
C17 C8 C9 C10 -0.2(6) . . . . ?
C17 C8 C7 C6 121.7(4) . . . . ?
C17 C8 C7 C18 -61.2(5) . . . . ?
C17 C12 C11 C10 0.4(7) . . . . ?
C17 C12 C13 C14 1.0(7) . . . . ?
C17 C16 C15 C14 2.6(8) . . . . ?
C12 C17 C16 C15 -2.2(7) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C39 C34 C35 C36 0.5(7) . . . . ?
C39 C38 C37 C36 -0.6(7) . . . . ?
C26 C21 C22 C23 -1.7(6) . . . . ?
C26 C21 C20 N1 165.6(4) . . . . ?
C26 C21 C20 C27 43.6(5) . . . . ?
C26 C21 C20 C34 -78.2(4) . . . . ?
C26 C25 C24 C23 -0.2(7) . . . . ?
C11 C10 C9 C8 0.4(6) . . . . ?
C11 C12 C13 C14 179.6(5) . . . . ?
C3 O1 C2 N2 178.5(3) . . . . ?
C3 O1 C2 C1 -59.2(4) . . . . ?
C28 C27 C20 N1 -93.0(4) . . . . ?
C28 C27 C20 C21 28.2(5) . . . . ?
C28 C27 C20 C34 143.8(4) . . . . ?
C28 C27 C33 C32 0.1(6) . . . . ?
C28 C30 C31 C32 0.5(7) . . . . ?
C37 C36 C35 C34 -0.6(7) . . . . ?
C16 C17 C12 C11 -178.2(4) . . . . ?
C16 C17 C12 C13 0.4(6) . . . . ?
C35 C34 C39 C38 -0.5(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C4 N1 C20 C27 -66.5(4) . . . . ?
C4 N1 C20 C21 168.3(3) . . . . ?
C4 N1 C20 C34 58.0(4) . . . . ?
C4 N1 C1 C2 -62.8(4) . . . . ?
C4 C3 C5 O6 60.0(5) . . . . ?
C13 C12 C11 C10 -178.2(4) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C5 C3 C4 N1 -178.7(3) . . . . ?
C01D O4 C01E C01H 160.6(4) . . . . ?
C01E O4 C01D O7 1.4(7) . . . . ?
C01E O4 C01D C01G -178.6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were found in a volume of 464Å³ in 2 voids per unit cell. 
This is consistent with the presence of [+ solvents]2[C4H6O3] per Asymmetric Unit 
which account for 108 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.214 37.1 5.5 '0.1 C4H6O3'
2 0.000 0.000 0.735 195.0 50.0 '1 C4H6O3'
3 0.500 0.500 0.265 195.0 50.0 '1 C4H6O3'
4 0.500 0.500 0.786 37.1 5.5 '0.1 C4H6O3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT417_mo_ss290422_0ma_a   
;
PROBLEM:    Short Inter D-H..H-D H6 ..H6 . 1.42 Ang.   
RESPONSE: These H atoms are symmetry genarated. We are unable to locate the H-atoms in the difference fourier map.
;
