# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2311460'
loop_
_audit_author_name
_audit_author_address
'liu jiamin'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-12-01 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Br N3 O4'
_chemical_formula_sum            'C25 H24 Br N3 O4'
_chemical_formula_weight         510.38
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5837(8)
_cell_length_b                   16.3187(15)
_cell_length_c                   19.3809(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2714.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.7705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3667
_reflns_number_total             5559
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.041(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.020
_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)+(0.0638P)²+1.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95903
 0.04097
2.a Rotating group:
 N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C014(H014), C01G(H01G), C01K(H01K), C01M(H01M), C01Q(H01Q),
 C01U(H01U), C01V(H01V)
2.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01N(H01A,H01B,H01C), C01P(H01D,H01E,H01F), C01W(H01H,
 H01I,H01J)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br -1.04197(11) 1.40588(5) 0.18747(4) 0.0813(3) Uani 1 1 d . . . . .
O1 O -0.8197(5) 1.3980(3) -0.3129(3) 0.0611(11) Uani 1 1 d . . . . .
H1 H -0.873493 1.407455 -0.278856 0.092 Uiso 1 1 calc R U . . .
N2 N -1.0415(6) 1.3290(3) -0.1180(2) 0.0414(11) Uani 1 1 d . . . . .
O4 O -1.0130(6) 1.1389(3) -0.1951(2) 0.0754(15) Uani 1 1 d . . . . .
N3 N -1.1771(5) 1.3398(3) -0.1547(2) 0.0447(12) Uani 1 1 d . . . . .
N1 N -0.7779(6) 1.2865(4) -0.1358(3) 0.0557(14) Uani 1 1 d . . . . .
H1A H -0.777400 1.238863 -0.116923 0.067 Uiso 1 1 d R U . . .
H1B H -0.714798 1.286804 -0.170330 0.067 Uiso 1 1 d R U . . .
O2 O -0.7799(7) 1.0691(3) -0.3709(3) 0.0864(17) Uani 1 1 d . . . . .
H2 H -0.827201 1.040896 -0.342838 0.130 Uiso 1 1 calc R U . . .
C00L C -0.8164(7) 1.3158(4) -0.3249(3) 0.0456(15) Uani 1 1 d . . . . .
O3 O -0.9516(7) 1.0391(3) -0.2675(3) 0.0797(15) Uani 1 1 d . . . . .
C00N C -0.9253(6) 1.3025(3) -0.1593(3) 0.0392(14) Uani 1 1 d . . . . .
C00P C -0.9840(6) 1.2960(3) -0.2253(3) 0.0371(13) Uani 1 1 d . . . . .
C00Q C -0.8830(7) 1.1745(4) -0.2969(3) 0.0424(14) Uani 1 1 d . . . . .
C00S C -0.8949(6) 1.2619(4) -0.2837(3) 0.0383(13) Uani 1 1 d . . . . .
C00U C -1.0406(8) 1.3814(4) 0.0917(3) 0.0518(15) Uani 1 1 d . . . . .
C00V C -1.0380(7) 1.3456(3) -0.0464(3) 0.0390(12) Uani 1 1 d . . . . .
C00W C -1.2191(9) 1.3804(4) -0.3322(3) 0.0595(18) Uani 1 1 d . . . . .
H00A H -1.201771 1.433946 -0.313117 0.089 Uiso 1 1 calc R U . . .
H00B H -1.300536 1.383224 -0.366083 0.089 Uiso 1 1 calc R U . . .
H00C H -1.124990 1.361248 -0.353608 0.089 Uiso 1 1 calc R U . . .
C012 C -0.9517(8) 1.3165(4) 0.0683(3) 0.0516(15) Uani 1 1 d . . . . .
H012 H -0.889996 1.286298 0.098521 0.062 Uiso 1 1 calc R U . . .
C014 C -0.9570(8) 1.2978(4) -0.0008(3) 0.0499(14) Uani 1 1 d . . . . .
H014 H -0.904557 1.251698 -0.016856 0.060 Uiso 1 1 calc R U . . .
C016 C -0.7227(7) 1.2070(5) -0.3990(3) 0.0576(18) Uani 1 1 d . . . . .
C01A C -1.1439(6) 1.3176(3) -0.2192(3) 0.0361(13) Uani 1 1 d . . . . .
C01B C -0.9496(8) 1.1123(4) -0.2532(3) 0.0536(15) Uani 1 1 d . . . . .
C01C C -1.2669(6) 1.3210(4) -0.2743(3) 0.0425(14) Uani 1 1 d . . . . .
C01D C -0.7296(7) 1.2913(5) -0.3841(3) 0.0526(17) Uani 1 1 d . . . . .
C01F C -0.7988(7) 1.1489(4) -0.3553(3) 0.0569(18) Uani 1 1 d . . . . .
C01G C -1.1260(8) 1.4283(4) 0.0483(3) 0.0618(19) Uani 1 1 d . . . . .
H01G H -1.184520 1.471854 0.065298 0.074 Uiso 1 1 calc R U . . .
C01K C -1.1253(8) 1.4110(4) -0.0212(3) 0.0549(16) Uani 1 1 d . . . . .
H01K H -1.183254 1.443051 -0.051476 0.066 Uiso 1 1 calc R U . . .
C01M C -0.6526(8) 1.3472(6) -0.4259(3) 0.073(2) Uani 1 1 d . . . . .
H01M H -0.657416 1.402804 -0.415700 0.088 Uiso 1 1 calc R U . . .
C01N C -1.2842(8) 1.2359(4) -0.3067(4) 0.0683(19) Uani 1 1 d . . . . .
H01A H -1.365741 1.237096 -0.340604 0.102 Uiso 1 1 calc R U . . .
H01B H -1.309642 1.196828 -0.271496 0.102 Uiso 1 1 calc R U . . .
H01C H -1.187952 1.220568 -0.328404 0.102 Uiso 1 1 calc R U . . .
C01P C -1.4217(7) 1.3497(6) -0.2428(4) 0.079(2) Uani 1 1 d . . . . .
H01D H -1.406798 1.401663 -0.220511 0.118 Uiso 1 1 calc R U . . .
H01E H -1.456797 1.310187 -0.209559 0.118 Uiso 1 1 calc R U . . .
H01F H -1.498302 1.355250 -0.278590 0.118 Uiso 1 1 calc R U . . .
C01Q C -0.5702(10) 1.3213(8) -0.4819(4) 0.097(3) Uani 1 1 d . . . . .
H01Q H -0.517612 1.359126 -0.509296 0.117 Uiso 1 1 calc R U . . .
C01U C -0.5646(11) 1.2371(9) -0.4983(4) 0.104(3) Uani 1 1 d . . . . .
H01U H -0.508440 1.219650 -0.536601 0.124 Uiso 1 1 calc R U . . .
C01V C -0.6411(9) 1.1810(6) -0.4584(4) 0.082(3) Uani 1 1 d . . . . .
H01V H -0.639409 1.125826 -0.470300 0.098 Uiso 1 1 calc R U . . .
C01W C -1.0757(11) 1.0796(5) -0.1488(5) 0.093(3) Uani 1 1 d . . . . .
H01H H -1.175416 1.061633 -0.165379 0.139 Uiso 1 1 calc R U . . .
H01I H -1.087656 1.103663 -0.103901 0.139 Uiso 1 1 calc R U . . .
H01J H -1.006359 1.033588 -0.145912 0.139 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
Br1 C00U 1.899(5) . ?
O1 H1 0.8200 . ?
O1 C00L 1.363(7) . ?
N2 N3 1.375(6) . ?
N2 C00N 1.348(7) . ?
N2 C00V 1.415(6) . ?
O4 C01B 1.324(7) . ?
O4 C01W 1.426(8) . ?
N3 C01A 1.333(6) . ?
N1 H1A 0.8599 . ?
N1 H1B 0.8603 . ?
N1 C00N 1.370(7) . ?
O2 H2 0.8200 . ?
O2 C01F 1.348(8) . ?
C00L C00S 1.365(8) . ?
C00L C01D 1.425(8) . ?
O3 C01B 1.227(7) . ?
C00N C00P 1.379(8) . ?
C00P C00S 1.475(7) . ?
C00P C01A 1.422(8) . ?
C00Q C00S 1.453(8) . ?
C00Q C01B 1.440(9) . ?
C00Q C01F 1.406(8) . ?
C00U C012 1.383(8) . ?
C00U C01G 1.352(9) . ?
C00V C014 1.369(8) . ?
C00V C01K 1.392(8) . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00W C01C 1.539(8) . ?
C012 H012 0.9300 . ?
C012 C014 1.375(8) . ?
C014 H014 0.9300 . ?
C016 C01D 1.408(10) . ?
C016 C01F 1.428(10) . ?
C016 C01V 1.412(9) . ?
C01A C01C 1.503(8) . ?
C01C C01N 1.530(9) . ?
C01C C01P 1.536(9) . ?
C01D C01M 1.388(9) . ?
C01G H01G 0.9300 . ?
C01G C01K 1.378(8) . ?
C01K H01K 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.362(11) . ?
C01N H01A 0.9600 . ?
C01N H01B 0.9600 . ?
C01N H01C 0.9600 . ?
C01P H01D 0.9600 . ?
C01P H01E 0.9600 . ?
C01P H01F 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01Q C01U 1.411(15) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.367(14) . ?
C01V H01V 0.9300 . ?
C01W H01H 0.9600 . ?
C01W H01I 0.9600 . ?
C01W H01J 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
C00L O1 H1 109.5 . . ?
N3 N2 C00V 120.0(4) . . ?
C00N N2 N3 111.2(4) . . ?
C00N N2 C00V 128.8(5) . . ?
C01B O4 C01W 117.9(5) . . ?
C01A N3 N2 105.6(4) . . ?
H1A N1 H1B 109.4 . . ?
C00N N1 H1A 108.5 . . ?
C00N N1 H1B 108.8 . . ?
C01F O2 H2 109.5 . . ?
O1 C00L C00S 121.6(5) . . ?
O1 C00L C01D 115.1(5) . . ?
C00S C00L C01D 123.3(6) . . ?
N2 C00N N1 123.2(5) . . ?
N2 C00N C00P 107.7(5) . . ?
N1 C00N C00P 129.1(5) . . ?
C00N C00P C00S 123.5(5) . . ?
C00N C00P C01A 104.9(5) . . ?
C01A C00P C00S 131.1(5) . . ?
C01B C00Q C00S 124.0(5) . . ?
C01F C00Q C00S 118.0(6) . . ?
C01F C00Q C01B 117.9(6) . . ?
C00L C00S C00P 117.6(5) . . ?
C00L C00S C00Q 119.6(5) . . ?
C00Q C00S C00P 122.8(5) . . ?
C012 C00U Br1 119.0(5) . . ?
C01G C00U Br1 119.0(5) . . ?
C01G C00U C012 122.0(5) . . ?
C014 C00V N2 122.3(5) . . ?
C014 C00V C01K 118.9(5) . . ?
C01K C00V N2 118.7(5) . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C01C C00W H00A 109.5 . . ?
C01C C00W H00B 109.5 . . ?
C01C C00W H00C 109.5 . . ?
C00U C012 H012 121.0 . . ?
C014 C012 C00U 118.1(6) . . ?
C014 C012 H012 121.0 . . ?
C00V C014 C012 121.3(5) . . ?
C00V C014 H014 119.3 . . ?
C012 C014 H014 119.3 . . ?
C01D C016 C01F 120.4(5) . . ?
C01D C016 C01V 118.8(7) . . ?
C01V C016 C01F 120.7(7) . . ?
N3 C01A C00P 110.5(5) . . ?
N3 C01A C01C 120.5(5) . . ?
C00P C01A C01C 129.0(5) . . ?
O4 C01B C00Q 115.6(5) . . ?
O3 C01B O4 120.4(6) . . ?
O3 C01B C00Q 124.0(6) . . ?
C01A C01C C00W 110.7(5) . . ?
C01A C01C C01N 109.0(5) . . ?
C01A C01C C01P 109.6(5) . . ?
C01N C01C C00W 107.4(5) . . ?
C01N C01C C01P 110.9(6) . . ?
C01P C01C C00W 109.2(6) . . ?
C016 C01D C00L 117.5(6) . . ?
C01M C01D C00L 122.4(7) . . ?
C01M C01D C016 120.1(6) . . ?
O2 C01F C00Q 122.0(7) . . ?
O2 C01F C016 116.9(6) . . ?
C00Q C01F C016 121.0(6) . . ?
C00U C01G H01G 120.3 . . ?
C00U C01G C01K 119.3(6) . . ?
C01K C01G H01G 120.3 . . ?
C00V C01K H01K 119.9 . . ?
C01G C01K C00V 120.2(6) . . ?
C01G C01K H01K 119.9 . . ?
C01D C01M H01M 119.7 . . ?
C01Q C01M C01D 120.6(9) . . ?
C01Q C01M H01M 119.7 . . ?
C01C C01N H01A 109.5 . . ?
C01C C01N H01B 109.5 . . ?
C01C C01N H01C 109.5 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
C01C C01P H01D 109.5 . . ?
C01C C01P H01E 109.5 . . ?
C01C C01P H01F 109.5 . . ?
H01D C01P H01E 109.5 . . ?
H01D C01P H01F 109.5 . . ?
H01E C01P H01F 109.5 . . ?
C01M C01Q H01Q 120.1 . . ?
C01M C01Q C01U 119.9(9) . . ?
C01U C01Q H01Q 120.1 . . ?
C01Q C01U H01U 119.7 . . ?
C01V C01U C01Q 120.6(8) . . ?
C01V C01U H01U 119.7 . . ?
C016 C01V H01V 120.0 . . ?
C01U C01V C016 119.9(9) . . ?
C01U C01V H01V 120.0 . . ?
O4 C01W H01H 109.5 . . ?
O4 C01W H01I 109.5 . . ?
O4 C01W H01J 109.5 . . ?
H01H C01W H01I 109.5 . . ?
H01H C01W H01J 109.5 . . ?
H01I C01W H01J 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
Br1 C00U C012 C014 177.5(5) . . . . ?
Br1 C00U C01G C01K 179.9(6) . . . . ?
O1 C00L C00S C00P 0.0(8) . . . . ?
O1 C00L C00S C00Q -177.7(5) . . . . ?
O1 C00L C01D C016 -179.8(5) . . . . ?
O1 C00L C01D C01M 0.7(8) . . . . ?
N2 N3 C01A C00P -2.8(7) . . . . ?
N2 N3 C01A C01C 179.6(5) . . . . ?
N2 C00N C00P C00S -174.5(5) . . . . ?
N2 C00N C00P C01A -2.0(6) . . . . ?
N2 C00V C014 C012 178.1(6) . . . . ?
N2 C00V C01K C01G 179.3(6) . . . . ?
N3 N2 C00N N1 -179.7(5) . . . . ?
N3 N2 C00N C00P 0.4(6) . . . . ?
N3 N2 C00V C014 141.1(6) . . . . ?
N3 N2 C00V C01K -36.2(8) . . . . ?
N3 C01A C01C C00W 118.9(6) . . . . ?
N3 C01A C01C C01N -123.2(6) . . . . ?
N3 C01A C01C C01P -1.6(8) . . . . ?
N1 C00N C00P C00S 5.6(10) . . . . ?
N1 C00N C00P C01A 178.1(6) . . . . ?
C00L C01D C01M C01Q 179.7(7) . . . . ?
C00N N2 N3 C01A 1.5(6) . . . . ?
C00N N2 C00V C014 -39.1(9) . . . . ?
C00N N2 C00V C01K 143.6(6) . . . . ?
C00N C00P C00S C00L -94.4(7) . . . . ?
C00N C00P C00S C00Q 83.1(7) . . . . ?
C00N C00P C01A N3 3.1(7) . . . . ?
C00N C00P C01A C01C -179.6(5) . . . . ?
C00P C01A C01C C00W -58.2(8) . . . . ?
C00P C01A C01C C01N 59.8(8) . . . . ?
C00P C01A C01C C01P -178.7(6) . . . . ?
C00S C00L C01D C016 -1.6(9) . . . . ?
C00S C00L C01D C01M 178.9(6) . . . . ?
C00S C00P C01A N3 174.8(6) . . . . ?
C00S C00P C01A C01C -7.9(10) . . . . ?
C00S C00Q C01B O4 -5.8(9) . . . . ?
C00S C00Q C01B O3 173.3(6) . . . . ?
C00S C00Q C01F O2 179.0(6) . . . . ?
C00S C00Q C01F C016 2.1(8) . . . . ?
C00U C012 C014 C00V 5.1(10) . . . . ?
C00U C01G C01K C00V 0.3(11) . . . . ?
C00V N2 N3 C01A -178.6(5) . . . . ?
C00V N2 C00N N1 0.4(9) . . . . ?
C00V N2 C00N C00P -179.4(5) . . . . ?
C012 C00U C01G C01K 0.3(11) . . . . ?
C014 C00V C01K C01G 1.8(10) . . . . ?
C016 C01D C01M C01Q 0.2(10) . . . . ?
C01A C00P C00S C00L 95.2(7) . . . . ?
C01A C00P C00S C00Q -87.2(8) . . . . ?
C01B C00Q C00S C00L 174.3(5) . . . . ?
C01B C00Q C00S C00P -3.1(8) . . . . ?
C01B C00Q C01F O2 0.2(9) . . . . ?
C01B C00Q C01F C016 -176.7(6) . . . . ?
C01D C00L C00S C00P -178.2(5) . . . . ?
C01D C00L C00S C00Q 4.2(8) . . . . ?
C01D C016 C01F O2 -176.6(6) . . . . ?
C01D C016 C01F C00Q 0.5(9) . . . . ?
C01D C016 C01V C01U 3.0(11) . . . . ?
C01D C01M C01Q C01U 1.0(12) . . . . ?
C01F C00Q C00S C00L -4.4(8) . . . . ?
C01F C00Q C00S C00P 178.2(5) . . . . ?
C01F C00Q C01B O4 172.9(6) . . . . ?
C01F C00Q C01B O3 -8.0(10) . . . . ?
C01F C016 C01D C00L -0.9(8) . . . . ?
C01F C016 C01D C01M 178.7(6) . . . . ?
C01F C016 C01V C01U -177.8(7) . . . . ?
C01G C00U C012 C014 -2.9(10) . . . . ?
C01K C00V C014 C012 -4.6(10) . . . . ?
C01M C01Q C01U C01V -0.1(14) . . . . ?
C01Q C01U C01V C016 -1.9(13) . . . . ?
C01V C016 C01D C00L 178.3(6) . . . . ?
C01V C016 C01D C01M -2.2(9) . . . . ?
C01V C016 C01F O2 4.3(9) . . . . ?
C01V C016 C01F C00Q -178.6(6) . . . . ?
C01W O4 C01B O3 3.0(11) . . . . ?
C01W O4 C01B C00Q -177.8(6) . . . . ?

_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 -0.146 0.005 0.077 137.1 49.1 ?
2 -0.354 -0.005 0.577 137.1 47.2 ?
3 0.146 0.505 0.423 137.1 46.7 ?
4 0.354 0.495 0.923 137.1 48.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95903
2 0.04097

