# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx_trans
_database_code_depnum_ccdc_archive 'CCDC 2428944'
loop_
_audit_author_name
_audit_author_address
'Fumitoshi Yagishita'
;Tokushima University
Japan
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 I N2 O2'
_chemical_formula_sum            'C23 H17 I N2 O2'
_chemical_formula_weight         480.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.82330(10)
_cell_length_b                   13.6419(3)
_cell_length_c                   21.6469(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.365(6)
_cell_angle_gamma                90
_cell_volume                     2014.91(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20953
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22533
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.830
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3246
_reflns_number_total             3684
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.064
_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)+(0.0378P)²+5.1790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00B(H00A,H00B,H00C), C00Q(H00D,H00E,H00F)
;
_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
I001 I 0.83087(5) 0.24021(2) 0.31666(2) 0.02981(14) Uani 1 1 d . . . . .
O2 O 0.7222(5) 0.6518(2) 0.31398(14) 0.0318(8) Uani 1 1 d . . . . .
O1 O 0.6554(6) 0.7704(2) 0.51670(17) 0.0365(9) Uani 1 1 d . . . . .
N004 N 0.7925(5) 0.3776(3) 0.53767(16) 0.0214(8) Uani 1 1 d . . . . .
N005 N 0.8381(6) 0.2564(3) 0.46750(19) 0.0236(9) Uani 1 1 d . . . . .
C006 C 0.8104(7) 0.3442(3) 0.4384(2) 0.0229(10) Uani 1 1 d . . . . .
C007 C 0.7826(6) 0.4217(3) 0.47975(19) 0.0210(10) Uani 1 1 d . . . . .
C008 C 0.7466(6) 0.5197(3) 0.4607(2) 0.0205(9) Uani 1 1 d . . . . .
C009 C 0.7991(7) 0.3630(3) 0.37396(19) 0.0232(10) Uani 1 1 d . . . . .
C00A C 0.7139(7) 0.6363(3) 0.3754(2) 0.0235(10) Uani 1 1 d . . . . .
C00B C 0.6830(8) 0.7469(3) 0.2921(2) 0.0258(11) Uani 1 1 d . . . . .
H00A H 0.672203 0.745685 0.246964 0.039 Uiso 1 1 calc R U . . .
H00B H 0.789792 0.790867 0.304480 0.039 Uiso 1 1 calc R U . . .
H00C H 0.559558 0.770369 0.309689 0.039 Uiso 1 1 calc R U . . .
C00C C 0.7405(7) 0.5359(3) 0.3950(2) 0.0241(10) Uani 1 1 d . . . . .
C00D C 0.8261(7) 0.2776(3) 0.5271(2) 0.0236(10) Uani 1 1 d . . . . .
C00E C 0.7644(7) 0.4558(3) 0.3521(2) 0.0219(10) Uani 1 1 d . . . . .
C00F C 0.6871(7) 0.6904(3) 0.4804(2) 0.0271(11) Uani 1 1 d . . . . .
C00G C 0.6849(7) 0.7098(3) 0.4173(2) 0.0272(10) Uani 1 1 d . . . . .
H00G H 0.663119 0.774845 0.403136 0.033 Uiso 1 1 calc R U . . .
C00H C 0.7194(7) 0.5980(3) 0.5021(2) 0.0236(10) Uani 1 1 d . . . . .
H00H H 0.723628 0.586443 0.545331 0.028 Uiso 1 1 calc R U . . .
C00I C 0.7866(7) 0.3499(4) 0.6457(2) 0.0277(11) Uani 1 1 d . . . . .
H00I H 0.772644 0.374278 0.686517 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7397(7) 0.4701(3) 0.2834(2) 0.0268(11) Uani 1 1 d . . . . .
C00K C 0.8194(8) 0.2495(3) 0.6363(2) 0.0275(11) Uani 1 1 d . . . . .
H00K H 0.827029 0.206662 0.670842 0.033 Uiso 1 1 calc R U . . .
C00L C 0.7747(7) 0.4125(3) 0.5974(2) 0.0251(10) Uani 1 1 d . . . . .
H00L H 0.754035 0.480409 0.604490 0.030 Uiso 1 1 calc R U . . .
C00M C 0.9016(8) 0.4810(3) 0.2455(2) 0.0312(12) Uani 1 1 d . . . . .
H00M H 1.029932 0.478560 0.262722 0.037 Uiso 1 1 calc R U . . .
C00N C 0.8405(7) 0.2128(4) 0.5780(2) 0.0273(11) Uani 1 1 d . . . . .
H00N H 0.864306 0.144925 0.571665 0.033 Uiso 1 1 calc R U . . .
C00P C 0.5550(8) 0.4705(3) 0.2577(2) 0.0328(12) Uani 1 1 d . . . . .
H00P H 0.443781 0.460784 0.283201 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.6662(9) 0.7570(4) 0.5824(3) 0.0382(14) Uani 1 1 d . . . . .
H00D H 0.798544 0.735777 0.594035 0.057 Uiso 1 1 calc R U . . .
H00E H 0.571155 0.707106 0.594957 0.057 Uiso 1 1 calc R U . . .
H00F H 0.636158 0.819100 0.603104 0.057 Uiso 1 1 calc R U . . .
C00R C 0.8765(11) 0.4953(4) 0.1825(2) 0.0477(17) Uani 1 1 d . . . . .
H00R H 0.987834 0.503489 0.156863 0.057 Uiso 1 1 calc R U . . .
C00S C 0.6914(12) 0.4979(4) 0.1568(2) 0.0523(19) Uani 1 1 d . . . . .
H00S H 0.674585 0.508196 0.113717 0.063 Uiso 1 1 calc R U . . .
C00T C 0.5304(11) 0.4852(4) 0.1943(3) 0.0483(17) Uani 1 1 d . . . . .
H00T H 0.402357 0.486504 0.176840 0.058 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
I001 C009 2.096(4) . ?
O2 C00A 1.348(5) . ?
O2 C00B 1.406(5) . ?
O1 C00F 1.364(5) . ?
O1 C00Q 1.436(7) . ?
N004 C007 1.391(5) . ?
N004 C00D 1.403(6) . ?
N004 C00L 1.384(5) . ?
N005 C006 1.367(6) . ?
N005 C00D 1.324(6) . ?
C006 C007 1.398(6) . ?
C006 C009 1.420(6) . ?
C007 C008 1.420(6) . ?
C008 C00C 1.438(6) . ?
C008 C00H 1.408(6) . ?
C009 C00E 1.371(6) . ?
C00A C00C 1.444(6) . ?
C00A C00G 1.367(6) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00C C00E 1.445(6) . ?
C00D C00N 1.416(6) . ?
C00E C00J 1.509(6) . ?
C00F C00G 1.392(7) . ?
C00F C00H 1.361(6) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00K 1.403(6) . ?
C00I C00L 1.351(6) . ?
C00J C00M 1.388(7) . ?
C00J C00P 1.374(7) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.368(7) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00R 1.387(7) . ?
C00N H00N 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00T 1.397(7) . ?
C00Q H00D 0.9800 . ?
C00Q H00E 0.9800 . ?
C00Q H00F 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.377(9) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.380(9) . ?
C00T H00T 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
C00A O2 C00B 117.9(4) . . ?
C00F O1 C00Q 117.5(4) . . ?
C007 N004 C00D 106.2(4) . . ?
C00L N004 C007 133.6(4) . . ?
C00L N004 C00D 120.2(4) . . ?
C00D N005 C006 104.4(4) . . ?
N005 C006 C007 112.7(4) . . ?
N005 C006 C009 128.1(4) . . ?
C007 C006 C009 119.1(4) . . ?
N004 C007 C006 104.2(4) . . ?
N004 C007 C008 132.5(4) . . ?
C006 C007 C008 123.3(4) . . ?
C007 C008 C00C 115.9(4) . . ?
C00H C008 C007 123.6(4) . . ?
C00H C008 C00C 120.5(4) . . ?
C006 C009 I001 115.6(3) . . ?
C00E C009 I001 123.5(3) . . ?
C00E C009 C006 120.9(4) . . ?
O2 C00A C00C 115.7(4) . . ?
O2 C00A C00G 123.1(4) . . ?
C00G C00A C00C 121.2(4) . . ?
O2 C00B H00A 109.5 . . ?
O2 C00B H00B 109.5 . . ?
O2 C00B H00C 109.5 . . ?
H00A C00B H00B 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C008 C00C C00A 116.1(4) . . ?
C008 C00C C00E 121.0(4) . . ?
C00E C00C C00A 122.9(4) . . ?
N004 C00D C00N 119.4(4) . . ?
N005 C00D N004 112.5(4) . . ?
N005 C00D C00N 128.1(5) . . ?
C009 C00E C00C 119.8(4) . . ?
C009 C00E C00J 118.5(4) . . ?
C00C C00E C00J 121.6(4) . . ?
O1 C00F C00G 114.3(4) . . ?
C00H C00F O1 124.7(4) . . ?
C00H C00F C00G 121.0(4) . . ?
C00A C00G C00F 120.7(4) . . ?
C00A C00G H00G 119.7 . . ?
C00F C00G H00G 119.7 . . ?
C008 C00H H00H 119.8 . . ?
C00F C00H C008 120.3(4) . . ?
C00F C00H H00H 119.8 . . ?
C00K C00I H00I 119.5 . . ?
C00L C00I H00I 119.5 . . ?
C00L C00I C00K 120.9(4) . . ?
C00M C00J C00E 120.8(4) . . ?
C00P C00J C00E 119.7(4) . . ?
C00P C00J C00M 119.5(5) . . ?
C00I C00K H00K 119.7 . . ?
C00N C00K C00I 120.6(4) . . ?
C00N C00K H00K 119.7 . . ?
N004 C00L H00L 120.0 . . ?
C00I C00L N004 120.0(4) . . ?
C00I C00L H00L 120.0 . . ?
C00J C00M H00M 119.9 . . ?
C00R C00M C00J 120.2(5) . . ?
C00R C00M H00M 119.9 . . ?
C00D C00N H00N 120.6 . . ?
C00K C00N C00D 118.9(5) . . ?
C00K C00N H00N 120.6 . . ?
C00J C00P H00P 119.9 . . ?
C00J C00P C00T 120.1(5) . . ?
C00T C00P H00P 119.9 . . ?
O1 C00Q H00D 109.5 . . ?
O1 C00Q H00E 109.5 . . ?
O1 C00Q H00F 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00E C00Q H00F 109.5 . . ?
C00M C00R H00R 119.8 . . ?
C00S C00R C00M 120.5(6) . . ?
C00S C00R H00R 119.8 . . ?
C00R C00S H00S 120.3 . . ?
C00R C00S C00T 119.4(5) . . ?
C00T C00S H00S 120.3 . . ?
C00P C00T H00T 119.8 . . ?
C00S C00T C00P 120.3(6) . . ?
C00S C00T H00T 119.8 . . ?

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
I001 C009 C00E C00C 178.8(3) . . . . ?
I001 C009 C00E C00J 2.5(6) . . . . ?
O2 C00A C00C C008 175.5(4) . . . . ?
O2 C00A C00C C00E -3.1(7) . . . . ?
O2 C00A C00G C00F -176.9(4) . . . . ?
O1 C00F C00G C00A -179.8(4) . . . . ?
O1 C00F C00H C008 178.7(4) . . . . ?
N004 C007 C008 C00C -177.6(4) . . . . ?
N004 C007 C008 C00H 2.9(8) . . . . ?
N004 C00D C00N C00K 0.5(7) . . . . ?
N005 C006 C007 N004 -0.5(5) . . . . ?
N005 C006 C007 C008 -178.6(4) . . . . ?
N005 C006 C009 I001 -0.4(7) . . . . ?
N005 C006 C009 C00E 177.9(5) . . . . ?
N005 C00D C00N C00K -178.5(5) . . . . ?
C006 N005 C00D N004 -0.4(5) . . . . ?
C006 N005 C00D C00N 178.7(5) . . . . ?
C006 C007 C008 C00C -0.2(7) . . . . ?
C006 C007 C008 C00H -179.7(5) . . . . ?
C006 C009 C00E C00C 0.6(7) . . . . ?
C006 C009 C00E C00J -175.8(4) . . . . ?
C007 N004 C00D N005 0.1(5) . . . . ?
C007 N004 C00D C00N -179.1(4) . . . . ?
C007 N004 C00L C00I 178.2(5) . . . . ?
C007 C006 C009 I001 -177.4(3) . . . . ?
C007 C006 C009 C00E 0.9(7) . . . . ?
C007 C008 C00C C00A -177.0(4) . . . . ?
C007 C008 C00C C00E 1.7(6) . . . . ?
C007 C008 C00H C00F 179.4(4) . . . . ?
C008 C00C C00E C009 -1.9(7) . . . . ?
C008 C00C C00E C00J 174.2(4) . . . . ?
C009 C006 C007 N004 176.9(4) . . . . ?
C009 C006 C007 C008 -1.1(7) . . . . ?
C009 C00E C00J C00M -84.0(6) . . . . ?
C009 C00E C00J C00P 94.7(6) . . . . ?
C00A C00C C00E C009 176.6(4) . . . . ?
C00A C00C C00E C00J -7.2(7) . . . . ?
C00B O2 C00A C00C 175.4(4) . . . . ?
C00B O2 C00A C00G -5.4(7) . . . . ?
C00C C008 C00H C00F 0.0(7) . . . . ?
C00C C00A C00G C00F 2.2(7) . . . . ?
C00C C00E C00J C00M 99.8(5) . . . . ?
C00C C00E C00J C00P -81.5(6) . . . . ?
C00D N004 C007 C006 0.2(5) . . . . ?
C00D N004 C007 C008 178.0(5) . . . . ?
C00D N004 C00L C00I -1.0(7) . . . . ?
C00D N005 C006 C007 0.6(5) . . . . ?
C00D N005 C006 C009 -176.6(5) . . . . ?
C00E C00J C00M C00R -179.2(4) . . . . ?
C00E C00J C00P C00T 179.1(4) . . . . ?
C00G C00A C00C C008 -3.7(7) . . . . ?
C00G C00A C00C C00E 177.7(5) . . . . ?
C00G C00F C00H C008 -1.6(7) . . . . ?
C00H C008 C00C C00A 2.6(6) . . . . ?
C00H C008 C00C C00E -178.8(4) . . . . ?
C00H C00F C00G C00A 0.5(7) . . . . ?
C00I C00K C00N C00D -0.8(7) . . . . ?
C00J C00M C00R C00S -0.8(7) . . . . ?
C00J C00P C00T C00S 1.0(7) . . . . ?
C00K C00I C00L N004 0.8(7) . . . . ?
C00L N004 C007 C006 -179.1(5) . . . . ?
C00L N004 C007 C008 -1.3(9) . . . . ?
C00L N004 C00D N005 179.5(4) . . . . ?
C00L N004 C00D C00N 0.3(7) . . . . ?
C00L C00I C00K C00N 0.2(8) . . . . ?
C00M C00J C00P C00T -2.3(7) . . . . ?
C00M C00R C00S C00T -0.5(8) . . . . ?
C00P C00J C00M C00R 2.1(7) . . . . ?
C00Q O1 C00F C00G -176.7(4) . . . . ?
C00Q O1 C00F C00H 3.1(7) . . . . ?
C00R C00S C00T C00P 0.3(8) . . . . ?

_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 -0.032 0.000 0.500 117.8 31.1 ?
2 -0.337 0.500 0.000 117.8 31.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
