# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mma_auto_filtered3
_database_code_depnum_ccdc_archive 'CCDC 2455842'
loop_
_audit_author_name
_audit_author_address
'Annu Agarwal'
;BITS Pilani
India
;
_audit_update_record             
;
2025-06-02 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        M1
_chemical_formula_moiety         'C43 H30 N4 O2, 2[C2H6O]'
_chemical_formula_sum            'C47 H42 N4 O4'
_chemical_formula_weight         726.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4569(3)
_cell_length_b                   15.0362(4)
_cell_length_c                   15.0481(5)
_cell_angle_alpha                62.286(3)
_cell_angle_beta                 81.041(3)
_cell_angle_gamma                87.675(2)
_cell_volume                     1869.95(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12530
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      26.1760
_cell_measurement_theta_min      1.5650
_cell_oxdiff_angle_alpha         62.286(3)
_cell_oxdiff_angle_beta          81.041(3)
_cell_oxdiff_angle_gamma         87.675(2)
_cell_oxdiff_length_a            9.4569(3)
_cell_oxdiff_length_b            15.0362(4)
_cell_oxdiff_length_c            15.0481(5)
_cell_oxdiff_measurement_reflns_used 12530
_cell_oxdiff_volume              1869.95(9)
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_preparation       
'recrystallization in ethanol and hexane,Luminescent'
_exptl_crystal_recrystallization_method 
'recrystallization in ethanol and hexane'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24254
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.194
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  98.00   0.50   26.72    --    9.90  57.00 -90.00  228
  2  ω     -7.00  99.00   0.50   26.72    --    9.90  82.00   0.00  212
  3  ω     22.00  76.00   0.50   26.72    --  -10.10  82.00-120.00  108
  4  ω    -64.00  12.00   0.50   26.72    --  -10.10 -82.00 150.00  152
  5  ω     -8.00  17.00   0.50   26.72    --  -10.10 -82.00  90.00   50
  6  ω    -97.00 -72.00   0.50   26.72    --  -10.10 -82.00  30.00   50
  7  ω    -66.00 -40.00   0.50   26.72    --  -10.10 -82.00 -30.00   52
  8  ω    -42.00   7.00   0.50   26.72    --  -10.10 -82.00  30.00   98
  9  ω     -9.00  16.00   0.50   26.72    --  -10.10 -82.00 -30.00   50
 10  ω    -98.00 -33.00   0.50   26.72    --  -10.10 -82.00  90.00  130
 11  ω    -95.00 -69.00   0.50   26.72    --  -10.10 -82.00 150.00   52
 12  ω    -75.00 -49.00   0.50   26.72    --  -10.10 -57.00-150.00   52
 13  ω    -14.00  20.00   0.50   26.72    --  -10.10 -57.00-150.00   68
 14  ω    -65.00   4.00   0.50   26.72    --  -10.10 -77.00  60.00  138
 15  ω    -26.00  17.00   0.50   26.72    --  -10.10 -82.00-150.00   86
 16  ω      5.00  78.00   0.50   26.72    --  -10.10  77.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_hkl        
;
0126a5219cc1a82dd070d876bb9f00a3c1a308
;
_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                5510
_reflns_number_total             6965
_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       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0047(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+0.2025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C009(H009), C00A(H00A), C00O(H00O), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F)
2.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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
O001 O 0.46051(12) 0.56462(7) 0.62231(8) 0.0218(3) Uani 1 1 d . . . . .
H001 H 0.414391 0.599890 0.574970 0.033 Uiso 1 1 calc R U . . .
O002 O 0.33147(14) 0.12154(8) 0.69657(8) 0.0321(3) Uani 1 1 d . . . . .
N004 N 0.21989(14) 0.49609(9) 0.45078(9) 0.0187(3) Uani 1 1 d . . . . .
H004 H 0.204824 0.437607 0.453130 0.022 Uiso 1 1 calc R U . . .
N005 N 0.57557(14) 0.35756(9) 0.89762(9) 0.0188(3) Uani 1 1 d . . . . .
H005 H 0.546809 0.293886 0.931349 0.023 Uiso 1 1 calc R U . . .
N006 N 0.29724(14) 0.60906(9) 0.48771(9) 0.0194(3) Uani 1 1 d . . . . .
N007 N 0.61765(15) 0.51335(9) 0.77621(10) 0.0223(3) Uani 1 1 d . . . . .
C008 C 0.55861(17) 0.42097(11) 0.80407(11) 0.0185(3) Uani 1 1 d . . . . .
C009 C 0.33090(17) 0.33351(11) 0.63174(11) 0.0199(3) Uani 1 1 d . . . . .
H009 H 0.281858 0.312550 0.593783 0.024 Uiso 1 1 calc R U . . .
C00A C 0.45177(17) 0.29353(11) 0.77410(11) 0.0199(3) Uani 1 1 d . . . . .
H00A H 0.482429 0.244715 0.835003 0.024 Uiso 1 1 calc R U . . .
C00B C 0.48348(17) 0.39452(11) 0.74078(11) 0.0182(3) Uani 1 1 d . . . . .
C00C C 0.08729(17) 0.59417(12) 0.30662(11) 0.0198(3) Uani 1 1 d . . . . .
C00D C 0.18987(17) 0.76423(11) 0.37194(11) 0.0213(4) Uani 1 1 d . . . . .
C00E C 0.74676(17) 0.59315(11) 0.85611(11) 0.0213(4) Uani 1 1 d . . . . .
C00F C 0.17071(17) 0.58719(11) 0.38411(11) 0.0185(3) Uani 1 1 d . . . . .
C00G C 0.64669(17) 0.40967(11) 0.93259(11) 0.0209(4) Uani 1 1 d . . . . .
C00H C 0.43435(16) 0.46608(11) 0.65225(11) 0.0176(3) Uani 1 1 d . . . . .
C00I C 0.21846(17) 0.65676(11) 0.40929(11) 0.0191(3) Uani 1 1 d . . . . .
C00J C 0.35630(17) 0.43517(11) 0.59766(11) 0.0180(3) Uani 1 1 d . . . . .
C00K C 0.32605(18) 0.08281(11) 0.86833(12) 0.0225(4) Uani 1 1 d . . . . .
C00L C 0.37609(17) 0.26154(11) 0.72072(11) 0.0201(3) Uani 1 1 d . . . . .
C00M C 0.29509(16) 0.51224(11) 0.51177(11) 0.0177(3) Uani 1 1 d . . . . .
C00N C 0.34383(18) 0.15322(11) 0.75679(12) 0.0228(4) Uani 1 1 d . . . . .
C00O C 0.87743(17) 0.58068(12) 0.89232(11) 0.0222(4) Uani 1 1 d . . . . .
H00O H 0.922153 0.517816 0.914026 0.027 Uiso 1 1 calc R U . . .
C00P C 0.67542(17) 0.50698(11) 0.85765(11) 0.0209(4) Uani 1 1 d . . . . .
C00Q C 0.67316(17) 0.36175(12) 1.03918(11) 0.0230(4) Uani 1 1 d . . . . .
C00R C -0.00648(18) 0.51602(12) 0.32726(12) 0.0240(4) Uani 1 1 d . . . . .
H00R H -0.015145 0.457383 0.391227 0.029 Uiso 1 1 calc R U . . .
C00S C 0.05787(18) 0.80282(12) 0.34340(11) 0.0242(4) Uani 1 1 d . . . . .
H00S H -0.013106 0.759959 0.343277 0.029 Uiso 1 1 calc R U . . .
C00T C 0.94203(18) 0.65885(12) 0.89681(12) 0.0244(4) Uani 1 1 d . . . . .
H00T H 1.031238 0.649662 0.920976 0.029 Uiso 1 1 calc R U . . .
C00U C 0.29249(19) 0.82893(12) 0.37091(12) 0.0261(4) Uani 1 1 d . . . . .
H00U H 0.382725 0.804144 0.390259 0.031 Uiso 1 1 calc R U . . .
C00V C 0.68397(18) 0.68575(12) 0.82429(12) 0.0245(4) Uani 1 1 d . . . . .
H00V H 0.595938 0.695784 0.798498 0.029 Uiso 1 1 calc R U . . .
C00W C 0.74852(19) 0.76383(12) 0.82978(13) 0.0288(4) Uani 1 1 d . . . . .
H00W H 0.704114 0.826788 0.808420 0.035 Uiso 1 1 calc R U . . .
C00X C 0.87764(19) 0.75030(12) 0.86635(12) 0.0269(4) Uani 1 1 d . . . . .
H00X H 0.921621 0.803705 0.870424 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.37268(19) -0.01456(12) 0.90136(13) 0.0278(4) Uani 1 1 d . . . . .
H00Y H 0.415901 -0.035551 0.853175 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.66580(18) 0.41623(14) 1.09413(13) 0.0289(4) Uani 1 1 d . . . . .
H00Z H 0.649196 0.486206 1.062016 0.035 Uiso 1 1 calc R U . . .
C010 C 0.69732(19) 0.25920(13) 1.08894(12) 0.0300(4) Uani 1 1 d . . . . .
H010 H 0.702098 0.221515 1.052521 0.036 Uiso 1 1 calc R U . . .
C011 C 0.10027(18) 0.67864(12) 0.21118(12) 0.0258(4) Uani 1 1 d . . . . .
H011 H 0.166042 0.732086 0.194885 0.031 Uiso 1 1 calc R U . . .
C012 C 0.26133(19) 0.11205(12) 0.93988(12) 0.0292(4) Uani 1 1 d . . . . .
H012 H 0.230049 0.178781 0.918324 0.035 Uiso 1 1 calc R U . . .
C013 C -0.08753(19) 0.52270(14) 0.25549(13) 0.0303(4) Uani 1 1 d . . . . .
H013 H -0.150930 0.468484 0.270345 0.036 Uiso 1 1 calc R U . . .
C014 C 0.0293(2) 0.90236(12) 0.31541(12) 0.0305(4) Uani 1 1 d . . . . .
H014 H -0.060874 0.927531 0.296212 0.037 Uiso 1 1 calc R U . . .
C015 C 0.0180(2) 0.68490(14) 0.14038(12) 0.0314(4) Uani 1 1 d . . . . .
H015 H 0.026982 0.742971 0.075954 0.038 Uiso 1 1 calc R U . . .
C016 C 0.3566(2) -0.08164(12) 1.00454(13) 0.0329(4) Uani 1 1 d . . . . .
H016 H 0.390647 -0.147760 1.026716 0.040 Uiso 1 1 calc R U . . .
C017 C -0.0768(2) 0.60777(14) 0.16232(13) 0.0334(4) Uani 1 1 d . . . . .
H017 H -0.134422 0.612961 0.113835 0.040 Uiso 1 1 calc R U . . .
C018 C 0.2641(2) 0.92879(13) 0.34199(13) 0.0353(5) Uani 1 1 d . . . . .
H018 H 0.335500 0.972367 0.340434 0.042 Uiso 1 1 calc R U . . .
C019 C 0.1322(2) 0.96563(13) 0.31530(14) 0.0367(5) Uani 1 1 d . . . . .
H019 H 0.112234 1.033897 0.296996 0.044 Uiso 1 1 calc R U . . .
C01A C 0.2425(2) 0.04425(13) 1.04209(13) 0.0366(5) Uani 1 1 d . . . . .
H01A H 0.195795 0.064000 1.090423 0.044 Uiso 1 1 calc R U . . .
C01B C 0.2913(2) -0.05230(13) 1.07452(13) 0.0366(5) Uani 1 1 d . . . . .
H01B H 0.279767 -0.098237 1.144997 0.044 Uiso 1 1 calc R U . . .
C01C C 0.7146(2) 0.21083(15) 1.19059(14) 0.0404(5) Uani 1 1 d . . . . .
H01C H 0.731670 0.140942 1.223101 0.048 Uiso 1 1 calc R U . . .
C01D C 0.6829(2) 0.36721(17) 1.19583(14) 0.0399(5) Uani 1 1 d . . . . .
H01D H 0.678288 0.404300 1.232838 0.048 Uiso 1 1 calc R U . . .
C01F C 0.7066(2) 0.26532(17) 1.24412(14) 0.0457(6) Uani 1 1 d . . . . .
H01F H 0.717450 0.232815 1.313838 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8400 . ?
O001 C00H 1.3541(17) . ?
O002 C00N 1.2252(18) . ?
N004 H004 0.8800 . ?
N004 C00F 1.3837(19) . ?
N004 C00M 1.3534(18) . ?
N005 H005 0.8800 . ?
N005 C008 1.3137(18) . ?
N005 C00G 1.3710(18) . ?
N006 C00I 1.3803(19) . ?
N006 C00M 1.3270(18) . ?
N007 C008 1.3659(19) . ?
N007 C00P 1.3801(19) . ?
C008 C00B 1.468(2) . ?
C009 H009 0.9500 . ?
C009 C00J 1.386(2) . ?
C009 C00L 1.393(2) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.389(2) . ?
C00A C00L 1.398(2) . ?
C00B C00H 1.403(2) . ?
C00C C00F 1.469(2) . ?
C00C C00R 1.387(2) . ?
C00C C011 1.397(2) . ?
C00D C00I 1.472(2) . ?
C00D C00S 1.398(2) . ?
C00D C00U 1.395(2) . ?
C00E C00O 1.398(2) . ?
C00E C00P 1.474(2) . ?
C00E C00V 1.386(2) . ?
C00F C00I 1.379(2) . ?
C00G C00P 1.374(2) . ?
C00G C00Q 1.480(2) . ?
C00H C00J 1.417(2) . ?
C00J C00M 1.461(2) . ?
C00K C00N 1.497(2) . ?
C00K C00Y 1.387(2) . ?
C00K C012 1.393(2) . ?
C00L C00N 1.486(2) . ?
C00O H00O 0.9500 . ?
C00O C00T 1.380(2) . ?
C00Q C00Z 1.403(2) . ?
C00Q C010 1.393(2) . ?
C00R H00R 0.9500 . ?
C00R C013 1.384(2) . ?
C00S H00S 0.9500 . ?
C00S C014 1.381(2) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.380(2) . ?
C00U H00U 0.9500 . ?
C00U C018 1.383(2) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.386(2) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.386(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.391(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.389(2) . ?
C010 H010 0.9500 . ?
C010 C01C 1.389(2) . ?
C011 H011 0.9500 . ?
C011 C015 1.381(2) . ?
C012 H012 0.9500 . ?
C012 C01A 1.381(2) . ?
C013 H013 0.9500 . ?
C013 C017 1.382(2) . ?
C014 H014 0.9500 . ?
C014 C019 1.387(2) . ?
C015 H015 0.9500 . ?
C015 C017 1.376(3) . ?
C016 H016 0.9500 . ?
C016 C01B 1.375(3) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.385(3) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01B 1.384(2) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01F 1.384(3) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.383(3) . ?
C01F H01F 0.9500 . ?

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
C00H O001 H001 109.5 . . ?
C00F N004 H004 125.8 . . ?
C00M N004 H004 125.8 . . ?
C00M N004 C00F 108.37(12) . . ?
C008 N005 H005 126.6 . . ?
C008 N005 C00G 106.81(12) . . ?
C00G N005 H005 126.6 . . ?
C00M N006 C00I 106.86(12) . . ?
C008 N007 C00P 107.53(12) . . ?
N005 C008 N007 110.57(12) . . ?
N005 C008 C00B 123.63(13) . . ?
N007 C008 C00B 125.80(13) . . ?
C00J C009 H009 119.5 . . ?
C00J C009 C00L 121.09(14) . . ?
C00L C009 H009 119.5 . . ?
C00B C00A H00A 119.0 . . ?
C00B C00A C00L 121.99(14) . . ?
C00L C00A H00A 119.0 . . ?
C00A C00B C008 117.98(13) . . ?
C00A C00B C00H 118.49(13) . . ?
C00H C00B C008 123.40(13) . . ?
C00R C00C C00F 120.14(14) . . ?
C00R C00C C011 118.56(14) . . ?
C011 C00C C00F 121.29(14) . . ?
C00S C00D C00I 121.68(14) . . ?
C00U C00D C00I 119.81(15) . . ?
C00U C00D C00S 118.37(15) . . ?
C00O C00E C00P 119.70(14) . . ?
C00V C00E C00O 118.65(14) . . ?
C00V C00E C00P 121.57(15) . . ?
N004 C00F C00C 121.11(13) . . ?
C00I C00F N004 105.30(13) . . ?
C00I C00F C00C 133.58(14) . . ?
N005 C00G C00P 109.72(13) . . ?
N005 C00G C00Q 120.60(13) . . ?
C00P C00G C00Q 129.54(14) . . ?
O001 C00H C00B 118.29(13) . . ?
O001 C00H C00J 121.37(13) . . ?
C00B C00H C00J 120.33(13) . . ?
N006 C00I C00D 119.72(13) . . ?
C00F C00I N006 109.21(13) . . ?
C00F C00I C00D 130.90(14) . . ?
C009 C00J C00H 119.33(13) . . ?
C009 C00J C00M 122.03(13) . . ?
C00H C00J C00M 118.45(13) . . ?
C00Y C00K C00N 119.30(15) . . ?
C00Y C00K C012 119.08(15) . . ?
C012 C00K C00N 121.61(14) . . ?
C009 C00L C00A 118.72(14) . . ?
C009 C00L C00N 119.84(13) . . ?
C00A C00L C00N 121.44(13) . . ?
N004 C00M C00J 126.14(13) . . ?
N006 C00M N004 110.24(13) . . ?
N006 C00M C00J 123.44(13) . . ?
O002 C00N C00K 120.16(14) . . ?
O002 C00N C00L 120.82(14) . . ?
C00L C00N C00K 119.02(13) . . ?
C00E C00O H00O 119.7 . . ?
C00T C00O C00E 120.61(15) . . ?
C00T C00O H00O 119.7 . . ?
N007 C00P C00E 123.01(14) . . ?
C00G C00P N007 105.36(13) . . ?
C00G C00P C00E 131.60(14) . . ?
C00Z C00Q C00G 121.29(15) . . ?
C010 C00Q C00G 120.03(14) . . ?
C010 C00Q C00Z 118.57(15) . . ?
C00C C00R H00R 119.7 . . ?
C013 C00R C00C 120.57(16) . . ?
C013 C00R H00R 119.7 . . ?
C00D C00S H00S 119.5 . . ?
C014 C00S C00D 120.91(15) . . ?
C014 C00S H00S 119.5 . . ?
C00O C00T H00T 119.8 . . ?
C00O C00T C00X 120.31(16) . . ?
C00X C00T H00T 119.8 . . ?
C00D C00U H00U 119.7 . . ?
C018 C00U C00D 120.62(16) . . ?
C018 C00U H00U 119.7 . . ?
C00E C00V H00V 119.7 . . ?
C00E C00V C00W 120.58(16) . . ?
C00W C00V H00V 119.7 . . ?
C00V C00W H00W 119.9 . . ?
C00X C00W C00V 120.18(16) . . ?
C00X C00W H00W 119.9 . . ?
C00T C00X C00W 119.67(15) . . ?
C00T C00X H00X 120.2 . . ?
C00W C00X H00X 120.2 . . ?
C00K C00Y H00Y 119.8 . . ?
C00K C00Y C016 120.42(16) . . ?
C016 C00Y H00Y 119.8 . . ?
C00Q C00Z H00Z 120.2 . . ?
C01D C00Z C00Q 119.57(17) . . ?
C01D C00Z H00Z 120.2 . . ?
C00Q C010 H010 119.3 . . ?
C01C C010 C00Q 121.48(16) . . ?
C01C C010 H010 119.3 . . ?
C00C C011 H011 119.8 . . ?
C015 C011 C00C 120.38(16) . . ?
C015 C011 H011 119.8 . . ?
C00K C012 H012 119.9 . . ?
C01A C012 C00K 120.15(16) . . ?
C01A C012 H012 119.9 . . ?
C00R C013 H013 119.8 . . ?
C017 C013 C00R 120.41(17) . . ?
C017 C013 H013 119.8 . . ?
C00S C014 H014 120.0 . . ?
C00S C014 C019 120.03(17) . . ?
C019 C014 H014 120.0 . . ?
C011 C015 H015 119.7 . . ?
C017 C015 C011 120.60(16) . . ?
C017 C015 H015 119.7 . . ?
C00Y C016 H016 120.0 . . ?
C01B C016 C00Y 120.02(16) . . ?
C01B C016 H016 120.0 . . ?
C013 C017 H017 120.3 . . ?
C015 C017 C013 119.44(16) . . ?
C015 C017 H017 120.3 . . ?
C00U C018 H018 119.8 . . ?
C00U C018 C019 120.38(16) . . ?
C019 C018 H018 119.8 . . ?
C014 C019 H019 120.2 . . ?
C018 C019 C014 119.67(16) . . ?
C018 C019 H019 120.2 . . ?
C012 C01A H01A 119.8 . . ?
C012 C01A C01B 120.39(17) . . ?
C01B C01A H01A 119.8 . . ?
C016 C01B C01A 119.90(16) . . ?
C016 C01B H01B 120.1 . . ?
C01A C01B H01B 120.1 . . ?
C010 C01C H01C 120.3 . . ?
C01F C01C C010 119.44(19) . . ?
C01F C01C H01C 120.3 . . ?
C00Z C01D H01D 119.4 . . ?
C01F C01D C00Z 121.13(17) . . ?
C01F C01D H01D 119.4 . . ?
C01C C01F H01F 120.1 . . ?
C01D C01F C01C 119.82(17) . . ?
C01D C01F H01F 120.1 . . ?

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
O001 C00H C00J C009 -179.36(14) . . . . ?
O001 C00H C00J C00M -4.3(2) . . . . ?
N004 C00F C00I N006 1.32(17) . . . . ?
N004 C00F C00I C00D -173.87(15) . . . . ?
N005 C008 C00B C00A -12.2(2) . . . . ?
N005 C008 C00B C00H 163.64(15) . . . . ?
N005 C00G C00P N007 0.95(18) . . . . ?
N005 C00G C00P C00E 179.11(16) . . . . ?
N005 C00G C00Q C00Z -142.66(16) . . . . ?
N005 C00G C00Q C010 33.3(2) . . . . ?
N007 C008 C00B C00A 169.16(15) . . . . ?
N007 C008 C00B C00H -15.0(2) . . . . ?
C008 N005 C00G C00P -0.87(18) . . . . ?
C008 N005 C00G C00Q 175.27(15) . . . . ?
C008 N007 C00P C00E -179.03(14) . . . . ?
C008 N007 C00P C00G -0.66(17) . . . . ?
C008 C00B C00H O001 1.6(2) . . . . ?
C008 C00B C00H C00J -176.82(14) . . . . ?
C009 C00J C00M N004 -6.2(2) . . . . ?
C009 C00J C00M N006 168.46(15) . . . . ?
C009 C00L C00N O002 29.0(2) . . . . ?
C009 C00L C00N C00K -150.78(15) . . . . ?
C00A C00B C00H O001 177.38(13) . . . . ?
C00A C00B C00H C00J -1.0(2) . . . . ?
C00A C00L C00N O002 -150.77(16) . . . . ?
C00A C00L C00N C00K 29.4(2) . . . . ?
C00B C00A C00L C009 -0.3(2) . . . . ?
C00B C00A C00L C00N 179.54(15) . . . . ?
C00B C00H C00J C009 -1.0(2) . . . . ?
C00B C00H C00J C00M 174.04(14) . . . . ?
C00C C00F C00I N006 -178.12(16) . . . . ?
C00C C00F C00I C00D 6.7(3) . . . . ?
C00C C00R C013 C017 -0.4(3) . . . . ?
C00C C011 C015 C017 -0.6(3) . . . . ?
C00D C00S C014 C019 0.0(2) . . . . ?
C00D C00U C018 C019 1.1(3) . . . . ?
C00E C00O C00T C00X 0.6(2) . . . . ?
C00E C00V C00W C00X 0.6(3) . . . . ?
C00F N004 C00M N006 -0.15(17) . . . . ?
C00F N004 C00M C00J 175.12(14) . . . . ?
C00F C00C C00R C013 178.76(15) . . . . ?
C00F C00C C011 C015 -178.24(15) . . . . ?
C00G N005 C008 N007 0.44(17) . . . . ?
C00G N005 C008 C00B -178.41(14) . . . . ?
C00G C00Q C00Z C01D 176.20(16) . . . . ?
C00G C00Q C010 C01C -176.37(16) . . . . ?
C00H C00J C00M N004 178.89(14) . . . . ?
C00H C00J C00M N006 -6.4(2) . . . . ?
C00I N006 C00M N004 0.97(17) . . . . ?
C00I N006 C00M C00J -174.46(14) . . . . ?
C00I C00D C00S C014 175.36(14) . . . . ?
C00I C00D C00U C018 -176.02(15) . . . . ?
C00J C009 C00L C00A -1.8(2) . . . . ?
C00J C009 C00L C00N 178.35(15) . . . . ?
C00K C00Y C016 C01B 1.4(3) . . . . ?
C00K C012 C01A C01B 1.8(3) . . . . ?
C00L C009 C00J C00H 2.4(2) . . . . ?
C00L C009 C00J C00M -172.39(15) . . . . ?
C00L C00A C00B C008 177.70(14) . . . . ?
C00L C00A C00B C00H 1.7(2) . . . . ?
C00M N004 C00F C00C 178.80(14) . . . . ?
C00M N004 C00F C00I -0.73(17) . . . . ?
C00M N006 C00I C00D 174.38(14) . . . . ?
C00M N006 C00I C00F -1.44(17) . . . . ?
C00N C00K C00Y C016 -179.58(15) . . . . ?
C00N C00K C012 C01A 177.96(16) . . . . ?
C00O C00E C00P N007 -134.32(16) . . . . ?
C00O C00E C00P C00G 47.8(3) . . . . ?
C00O C00E C00V C00W -1.0(2) . . . . ?
C00O C00T C00X C00W -0.9(2) . . . . ?
C00P N007 C008 N005 0.14(18) . . . . ?
C00P N007 C008 C00B 178.97(15) . . . . ?
C00P C00E C00O C00T -176.38(14) . . . . ?
C00P C00E C00V C00W 175.72(15) . . . . ?
C00P C00G C00Q C00Z 32.6(3) . . . . ?
C00P C00G C00Q C010 -151.38(18) . . . . ?
C00Q C00G C00P N007 -174.75(16) . . . . ?
C00Q C00G C00P C00E 3.4(3) . . . . ?
C00Q C00Z C01D C01F -0.3(3) . . . . ?
C00Q C010 C01C C01F 0.5(3) . . . . ?
C00R C00C C00F N004 34.4(2) . . . . ?
C00R C00C C00F C00I -146.20(18) . . . . ?
C00R C00C C011 C015 1.9(2) . . . . ?
C00R C013 C017 C015 1.7(3) . . . . ?
C00S C00D C00I N006 -141.34(15) . . . . ?
C00S C00D C00I C00F 33.4(2) . . . . ?
C00S C00D C00U C018 -0.2(2) . . . . ?
C00S C014 C019 C018 0.9(3) . . . . ?
C00U C00D C00I N006 34.3(2) . . . . ?
C00U C00D C00I C00F -150.91(17) . . . . ?
C00U C00D C00S C014 -0.4(2) . . . . ?
C00U C018 C019 C014 -1.5(3) . . . . ?
C00V C00E C00O C00T 0.4(2) . . . . ?
C00V C00E C00P N007 49.0(2) . . . . ?
C00V C00E C00P C00G -128.88(19) . . . . ?
C00V C00W C00X C00T 0.3(3) . . . . ?
C00Y C00K C00N O002 35.2(2) . . . . ?
C00Y C00K C00N C00L -145.00(16) . . . . ?
C00Y C00K C012 C01A -0.8(3) . . . . ?
C00Y C016 C01B C01A -0.4(3) . . . . ?
C00Z C00Q C010 C01C -0.3(3) . . . . ?
C00Z C01D C01F C01C 0.5(3) . . . . ?
C010 C00Q C00Z C01D 0.2(2) . . . . ?
C010 C01C C01F C01D -0.6(3) . . . . ?
C011 C00C C00F N004 -145.45(15) . . . . ?
C011 C00C C00F C00I 33.9(3) . . . . ?
C011 C00C C00R C013 -1.4(2) . . . . ?
C011 C015 C017 C013 -1.2(3) . . . . ?
C012 C00K C00N O002 -143.61(17) . . . . ?
C012 C00K C00N C00L 36.2(2) . . . . ?
C012 C00K C00Y C016 -0.8(3) . . . . ?
C012 C01A C01B C016 -1.2(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.073 0.072 0.097 18.5 0.0 ?
2 -0.811 0.000 0.500 349.0 95.6 '4 ethanol'
3 0.073 -0.072 0.903 18.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.871
