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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_5529
_database_code_depnum_ccdc_archive 'CCDC 2350191'
loop_
_audit_author_name
_audit_author_address
'Gareth Lloyd'
;University of Lincoln
United Kingdom
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2016-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        4-aminophenylalanine
_chemical_formula_moiety         '2(C9 H12 N2 O2), 3(H2 O)'
_chemical_formula_sum            'C18 H30 N4 O7'
_chemical_formula_weight         414.46
_chemical_absolute_configuration syn
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.9813(9)
_cell_length_b                   11.3702(15)
_cell_length_c                   14.985(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.681(8)
_cell_angle_gamma                90
_cell_volume                     1017.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0849 before and 0.0664 after correction.
 The Ratio of minimum to maximum transmission is 0.78.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 17879 reflections, Rint = 0.1228
 (3378 with I > 3sig(I), Rint = 0.0726)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2591
_diffrn_reflns_point_group_measured_fraction_full 0.507
_diffrn_reflns_point_group_measured_fraction_max 0.520
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.776
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2295
_reflns_number_total             2591
_reflns_special_details          
;
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.086
_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)+(0.1105P)²+0.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.470(9) 0.461(5) 0.069(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1-Hb
 1.9 with sigma of 0.02
 O002-Ha
 1.9 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C00R) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.2
Uanis(C00E) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
5.a Free rotating group:
 O005(H00y,H), O006(H00z,Ha), O009(H00,Hb)
5.b Rotating group:
 N007(H00a,H00b), N00D(H00n,H00o)
5.c Ternary CH refined with riding coordinates:
 C00I(H00r), C00P(H00P)
5.d Secondary CH2 refined with riding coordinates:
 C00N(H00f,H00h), C00Q(H00v,H00w)
5.e Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00q), C00K(H00K), C00L(H00L), C00M(H00s), C00O(H00u),
 C00S(H00x), C00T(H00T)
5.f Idealised Me refined as rotating group:
 N008(H00i,H00j,H00m), N00B(H00c,H00d,H00e)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.9037(11) 0.3723(5) 0.0232(3) 0.0209(13) Uani 1 1 d . . . . .
O002 O 0.8815(10) 0.6021(5) 0.4859(3) 0.0190(13) Uani 1 1 d D . . . .
O003 O 0.7062(10) 0.4564(4) 0.4086(3) 0.0194(12) Uani 1 1 d . . . . .
O005 O 0.8775(11) 0.1696(5) -0.0807(4) 0.0240(13) Uani 1 1 d . . . . .
H00Y H 0.8805 0.2326 -0.0500 0.036 Uiso 1 1 d G . . . .
H H 1.0103 0.1444 -0.0847 0.036 Uiso 1 1 d G . . . .
O006 O 0.8969(11) 0.8119(5) 0.5837(4) 0.0271(15) Uani 1 1 d . . . . .
H00Z H 1.0304 0.8378 0.5849 0.041 Uiso 1 1 d G . . . .
HA H 0.8908 0.7450 0.5585 0.041 Uiso 1 1 d DG . . . .
N007 N 0.5797(15) 0.8527(6) -0.2465(4) 0.0219(16) Uani 1 1 d . . . . .
H00A H 0.4850 0.8675 -0.2937 0.026 Uiso 1 1 d GR . . . .
H00B H 0.7168 0.8579 -0.2650 0.026 Uiso 1 1 d GR . . . .
N008 N 0.2992(13) 0.5424(5) 0.4249(3) 0.0164(14) Uani 1 1 d . . . . .
H00I H 0.3173 0.4632 0.4300 0.020 Uiso 1 1 calc GR . . . .
H00J H 0.2992 0.5634 0.3663 0.020 Uiso 1 1 calc GR . . . .
H00M H 0.1667 0.5636 0.4469 0.020 Uiso 1 1 calc GR . . . .
O009 O 0.9927(12) 0.5032(7) 0.2661(3) 0.0353(17) Uani 1 1 d . . . . .
H00 H 0.9001 0.4874 0.3070 0.053 Uiso 1 1 d G . . . .
HB H 0.9179 0.5136 0.2151 0.053 Uiso 1 1 d DG . . . .
C00A C 0.5256(15) 0.2667(7) 0.7114(5) 0.0186(18) Uani 1 1 d . . . . .
N00B N 0.3364(12) 0.4493(6) 0.0662(3) 0.0154(14) Uani 1 1 d . . . . .
H00C H 0.3763 0.4476 0.1258 0.019 Uiso 1 1 calc GR . . . .
H00D H 0.2010 0.4137 0.0558 0.019 Uiso 1 1 calc GR . . . .
H00E H 0.3271 0.5253 0.0472 0.019 Uiso 1 1 calc GR . . . .
C00C C 0.7081(16) 0.5497(7) 0.4555(5) 0.0205(19) Uani 1 1 d . . . A 1
N00D N 0.5556(14) 0.1541(6) 0.7505(4) 0.0232(17) Uani 1 1 d . . . . .
H00N H 0.4302 0.1249 0.7715 0.028 Uiso 1 1 d GR . . . .
H00O H 0.6581 0.1520 0.7971 0.028 Uiso 1 1 d GR . . . .
C00E C 0.7414(14) 0.4294(6) 0.0495(4) 0.0132(15) Uani 1 1 d . U . B 1
C00F C 0.4734(16) 0.4855(6) 0.6241(5) 0.0195(18) Uani 1 1 d . . . . .
C00G C 0.7332(16) 0.6830(7) -0.1623(4) 0.0191(16) Uani 1 1 d . . . . .
H00G H 0.8773 0.7185 -0.1590 0.023 Uiso 1 1 calc R . . . .
C00H C 0.6808(16) 0.4520(7) 0.6633(5) 0.0227(18) Uani 1 1 d . . . . .
H00Q H 0.8056 0.5032 0.6605 0.027 Uiso 1 1 calc R . . . .
C00I C 0.4861(15) 0.6028(7) 0.4764(5) 0.0196(18) Uani 1 1 d . . . . .
H00R H 0.4865 0.6865 0.4559 0.023 Uiso 1 1 calc R . . A .
C00J C 0.4924(15) 0.5218(7) -0.1234(5) 0.0182(18) Uani 1 1 d . . . . .
C00K C 0.3401(15) 0.6882(7) -0.2093(4) 0.0187(17) Uani 1 1 d . . . . .
H00K H 0.2143 0.7273 -0.2376 0.022 Uiso 1 1 calc R . . . .
C00L C 0.3124(15) 0.5795(7) -0.1682(5) 0.0192(18) Uani 1 1 d . . . . .
H00L H 0.1683 0.5440 -0.1709 0.023 Uiso 1 1 calc R . . . .
C00M C 0.2923(15) 0.4095(6) 0.6292(5) 0.0171(17) Uani 1 1 d . . . . .
H00S H 0.1503 0.4312 0.6022 0.020 Uiso 1 1 calc R . . . .
C00N C 0.4637(16) 0.3990(7) -0.0843(5) 0.0209(19) Uani 1 1 d . . . . .
H00F H 0.3085 0.3728 -0.1003 0.025 Uiso 1 1 calc R . . . .
H00H H 0.5653 0.3448 -0.1139 0.025 Uiso 1 1 calc R . . . .
C00O C 0.7073(15) 0.3438(6) 0.7068(4) 0.0178(17) Uani 1 1 d . . . . .
H00U H 0.8498 0.3222 0.7334 0.021 Uiso 1 1 calc R . . . .
C00P C 0.5080(16) 0.3859(7) 0.0166(5) 0.0193(19) Uani 1 1 d . . . . .
H00P H 0.4982 0.3004 0.0315 0.023 Uiso 1 1 calc R . . B .
C00Q C 0.4498(15) 0.6038(6) 0.5784(4) 0.0153(17) Uani 1 1 d . . . . .
H00V H 0.5592 0.6587 0.6082 0.018 Uiso 1 1 calc R . . . .
H00W H 0.2981 0.6348 0.5871 0.018 Uiso 1 1 calc R . . . .
C00R C 0.5489(14) 0.7390(6) -0.2090(4) 0.0158(16) Uani 1 1 d . U . . .
C00S C 0.3160(16) 0.3035(6) 0.6728(4) 0.0202(18) Uani 1 1 d . . . . .
H00X H 0.1890 0.2542 0.6771 0.024 Uiso 1 1 calc R . . . .
C00T C 0.6998(16) 0.5762(6) -0.1219(5) 0.0193(18) Uani 1 1 d . . . . .
H00T H 0.8242 0.5382 -0.0916 0.023 Uiso 1 1 calc R . . . .
O1 O 0.7539(11) 0.5186(4) 0.1001(3) 0.0209(12) Uani 1 1 d 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
O001 C00E 1.252(10) . ?
O002 C00C 1.257(10) . ?
O003 C00C 1.271(10) . ?
O005 H00Y 0.8508 . ?
O005 H 0.8501 . ?
O006 H00Z 0.8501 . ?
O006 HA 0.8499 . ?
N007 H00A 0.8924 . ?
N007 H00B 0.8843 . ?
N007 C00R 1.427(10) . ?
N008 H00I 0.9100 . ?
N008 H00J 0.9100 . ?
N008 H00M 0.9100 . ?
N008 C00I 1.485(11) . ?
O009 H00 0.8703 . ?
O009 HB 0.8693 . ?
C00A N00D 1.415(10) . ?
C00A C00O 1.401(12) . ?
C00A C00S 1.410(12) . ?
N00B H00C 0.9100 . ?
N00B H00D 0.9100 . ?
N00B H00E 0.9100 . ?
N00B C00P 1.490(11) . ?
C00C C00I 1.510(14) . ?
N00D H00N 0.8964 . ?
N00D H00O 0.8993 . ?
C00E C00P 1.532(12) . ?
C00E O1 1.265(8) . ?
C00F C00H 1.391(12) . ?
C00F C00M 1.392(12) . ?
C00F C00Q 1.511(10) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.418(11) . ?
C00G C00T 1.377(11) . ?
C00H H00Q 0.9500 . ?
C00H C00O 1.397(10) . ?
C00I H00R 1.0000 . ?
C00I C00Q 1.558(10) . ?
C00J C00L 1.396(11) . ?
C00J C00N 1.528(11) . ?
C00J C00T 1.384(12) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.396(11) . ?
C00K C00R 1.375(12) . ?
C00L H00L 0.9500 . ?
C00M H00S 0.9500 . ?
C00M C00S 1.374(10) . ?
C00N H00F 0.9900 . ?
C00N H00H 0.9900 . ?
C00N C00P 1.526(10) . ?
C00O H00U 0.9500 . ?
C00P H00P 1.0000 . ?
C00Q H00V 0.9900 . ?
C00Q H00W 0.9900 . ?
C00S H00X 0.9500 . ?
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
H00Y O005 H 109.5 . . ?
H00Z O006 HA 109.5 . . ?
H00A N007 H00B 107.1 . . ?
C00R N007 H00A 113.1 . . ?
C00R N007 H00B 109.3 . . ?
H00I N008 H00J 109.5 . . ?
H00I N008 H00M 109.5 . . ?
H00J N008 H00M 109.5 . . ?
C00I N008 H00I 109.5 . . ?
C00I N008 H00J 109.5 . . ?
C00I N008 H00M 109.5 . . ?
H00 O009 HB 109.5 . . ?
C00O C00A N00D 120.5(7) . . ?
C00O C00A C00S 117.8(7) . . ?
C00S C00A N00D 121.6(8) . . ?
H00C N00B H00D 109.5 . . ?
H00C N00B H00E 109.5 . . ?
H00D N00B H00E 109.5 . . ?
C00P N00B H00C 109.5 . . ?
C00P N00B H00D 109.5 . . ?
C00P N00B H00E 109.5 . . ?
O002 C00C O003 125.1(8) . . ?
O002 C00C C00I 116.8(7) . . ?
O003 C00C C00I 118.1(8) . . ?
C00A N00D H00N 113.3 . . ?
C00A N00D H00O 114.1 . . ?
H00N N00D H00O 105.1 . . ?
O001 C00E C00P 116.1(6) . . ?
O001 C00E O1 125.9(7) . . ?
O1 C00E C00P 118.0(7) . . ?
C00H C00F C00M 118.8(7) . . ?
C00H C00F C00Q 119.3(7) . . ?
C00M C00F C00Q 121.8(8) . . ?
C00R C00G H00G 120.6 . . ?
C00T C00G H00G 120.6 . . ?
C00T C00G C00R 118.8(8) . . ?
C00F C00H H00Q 119.7 . . ?
C00F C00H C00O 120.7(8) . . ?
C00O C00H H00Q 119.7 . . ?
N008 C00I C00C 110.5(7) . . ?
N008 C00I H00R 107.3 . . ?
N008 C00I C00Q 111.4(7) . . ?
C00C C00I H00R 107.3 . . ?
C00C C00I C00Q 112.7(6) . . ?
C00Q C00I H00R 107.3 . . ?
C00L C00J C00N 120.7(8) . . ?
C00T C00J C00L 117.4(7) . . ?
C00T C00J C00N 121.6(8) . . ?
C00L C00K H00K 119.9 . . ?
C00R C00K H00K 119.9 . . ?
C00R C00K C00L 120.2(7) . . ?
C00J C00L C00K 121.2(8) . . ?
C00J C00L H00L 119.4 . . ?
C00K C00L H00L 119.4 . . ?
C00F C00M H00S 119.5 . . ?
C00S C00M C00F 120.9(8) . . ?
C00S C00M H00S 119.5 . . ?
C00J C00N H00F 108.1 . . ?
C00J C00N H00H 108.1 . . ?
H00F C00N H00H 107.3 . . ?
C00P C00N C00J 116.9(7) . . ?
C00P C00N H00F 108.1 . . ?
C00P C00N H00H 108.1 . . ?
C00A C00O H00U 119.7 . . ?
C00H C00O C00A 120.6(8) . . ?
C00H C00O H00U 119.7 . . ?
N00B C00P C00E 109.0(6) . . ?
N00B C00P C00N 111.4(7) . . ?
N00B C00P H00P 107.9 . . ?
C00E C00P H00P 107.9 . . ?
C00N C00P C00E 112.6(7) . . ?
C00N C00P H00P 107.9 . . ?
C00F C00Q C00I 115.0(6) . . ?
C00F C00Q H00V 108.5 . . ?
C00F C00Q H00W 108.5 . . ?
C00I C00Q H00V 108.5 . . ?
C00I C00Q H00W 108.5 . . ?
H00V C00Q H00W 107.5 . . ?
C00G C00R N007 119.0(7) . . ?
C00K C00R N007 121.3(7) . . ?
C00K C00R C00G 119.4(7) . . ?
C00A C00S H00X 119.4 . . ?
C00M C00S C00A 121.1(8) . . ?
C00M C00S H00X 119.4 . . ?
C00G C00T C00J 122.8(8) . . ?
C00G C00T H00T 118.6 . . ?
C00J C00T H00T 118.6 . . ?

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 C00E C00P N00B 170.2(6) . . . . ?
O001 C00E C00P C00N -65.7(9) . . . . ?
O002 C00C C00I N008 171.3(6) . . . . ?
O002 C00C C00I C00Q -63.3(9) . . . . ?
O003 C00C C00I N008 -8.4(9) . . . . ?
O003 C00C C00I C00Q 116.9(7) . . . . ?
N008 C00I C00Q C00F 70.2(9) . . . . ?
C00C C00I C00Q C00F -54.7(10) . . . . ?
N00D C00A C00O C00H 176.0(7) . . . . ?
N00D C00A C00S C00M -175.2(7) . . . . ?
C00F C00H C00O C00A 0.3(10) . . . . ?
C00F C00M C00S C00A -2.0(10) . . . . ?
C00H C00F C00M C00S 0.6(11) . . . . ?
C00H C00F C00Q C00I 92.1(9) . . . . ?
C00J C00N C00P N00B 67.5(10) . . . . ?
C00J C00N C00P C00E -55.4(11) . . . . ?
C00L C00J C00N C00P -119.0(9) . . . . ?
C00L C00J C00T C00G 0.0(11) . . . . ?
C00L C00K C00R N007 -176.8(7) . . . . ?
C00L C00K C00R C00G -3.5(10) . . . . ?
C00M C00F C00H C00O 0.2(11) . . . . ?
C00M C00F C00Q C00I -88.8(9) . . . . ?
C00N C00J C00L C00K -175.7(6) . . . . ?
C00N C00J C00T C00G 175.1(7) . . . . ?
C00O C00A C00S C00M 2.4(10) . . . . ?
C00Q C00F C00H C00O 179.4(6) . . . . ?
C00Q C00F C00M C00S -178.5(6) . . . . ?
C00R C00G C00T C00J -1.2(11) . . . . ?
C00R C00K C00L C00J 2.3(11) . . . . ?
C00S C00A C00O C00H -1.6(10) . . . . ?
C00T C00G C00R N007 176.4(6) . . . . ?
C00T C00G C00R C00K 2.9(11) . . . . ?
C00T C00J C00L C00K -0.5(11) . . . . ?
C00T C00J C00N C00P 66.0(11) . . . . ?
O1 C00E C00P N00B -9.9(9) . . . . ?
O1 C00E C00P C00N 114.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.470(9)
2 0.461(5)
3 0.069(7)

