# Supplementary Information (SI) for CrystEngComm.
# 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_lei
_database_code_depnum_ccdc_archive 'CCDC 2246550'
loop_
_audit_author_name
_audit_author_address
'Lei Zhang'
;Department of Civil and Environmental Engineering and Earth Sciences, University of Notre Dame
United States of America
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_lei                 
;
PROBLEM: Short Inter D...A Contact  O6       ..O12      .       2.52 Ang.  
RESPONSE: Those are phosphate oxygen atoms which are bonded to a phosphorus 
atom in a tetrahedral arrangement.
;
# end Validation Reply Form

_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (NpO2)3(PO4)2(Terpy)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 N3 Np3 O14 P2'
_chemical_formula_sum            'C15 H11 N3 Np3 O14 P2'
_chemical_formula_weight         1230.21
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Np Np -11.4937 4.1493 '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'
P P 0.1023 0.0942 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.9944(8)
_cell_length_b                   12.1989(7)
_cell_length_c                   13.1277(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2241.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    14.031
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25503
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.737
_diffrn_reflns_theta_min         1.669
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                5368
_reflns_number_total             5463
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.635(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+2.2376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0455
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.365(18)
 0.635(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14)
3.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Np1 Np -1.51221(2) -0.02624(3) -0.48174(2) 0.01116(6) Uani 1 1 d . . . . .
Np2 Np -1.26166(2) -0.00113(2) -0.33517(2) 0.01079(7) Uani 1 1 d . . . . .
Np3 Np -1.61624(2) -0.31195(2) -0.15335(3) 0.01688(7) Uani 1 1 d . . . . .
P1 P -1.50961(12) -0.05792(19) -0.24236(14) 0.0107(4) Uani 1 1 d . . . . .
P2 P -1.26765(12) 0.04963(15) -0.57080(13) 0.0110(3) Uani 1 1 d . . . . .
O1 O -1.3456(4) -0.0007(4) -0.5006(5) 0.0166(11) Uani 1 1 d . . . . .
O8 O -1.2505(4) -0.0230(4) -0.1638(5) 0.0177(12) Uani 1 1 d . . . . .
O2 O -1.5005(4) -0.0240(5) -0.6559(5) 0.0185(13) Uani 1 1 d . . . . .
O3 O -1.4246(3) -0.0482(4) -0.3169(4) 0.0162(10) Uani 1 1 d . . . . .
O4 O -1.4997(4) -0.1691(5) -0.4887(5) 0.0226(12) Uani 1 1 d . . . . .
O5 O -1.0946(3) 0.0311(5) -0.3131(4) 0.0160(11) Uani 1 1 d . . . . .
O6 O -1.6799(3) -0.0500(4) -0.4988(4) 0.0157(10) Uani 1 1 d . . . . .
O9 O -1.2331(4) -0.1396(4) -0.3535(4) 0.0224(12) Uani 1 1 d . . . . .
O7 O -1.5266(4) 0.1159(5) -0.4738(5) 0.0245(12) Uani 1 1 d . . . . .
O10 O -1.2942(4) 0.1363(4) -0.3189(4) 0.0220(12) Uani 1 1 d . . . . .
O11 O -1.5180(4) -0.1738(5) -0.2017(4) 0.0208(12) Uani 1 1 d . . . . .
O12 O -1.7060(4) -0.1651(5) -0.1013(4) 0.0222(12) Uani 1 1 d . . . . .
O13 O -1.5625(5) -0.3211(5) -0.0321(5) 0.0286(13) Uani 1 1 d . . . . .
O15 O -1.6702(4) -0.3144(5) -0.2735(5) 0.0282(14) Uani 1 1 d . . . . .
N1 N -1.4721(3) -0.4061(4) -0.2434(4) 0.0251(15) Uani 1 1 d . . . . .
C1 C -1.4658(4) -0.5197(4) -0.2486(5) 0.0233(17) Uani 1 1 d G . . . .
C2 C -1.3875(4) -0.5687(3) -0.2950(5) 0.032(2) Uani 1 1 d G . . . .
H2 H -1.383349 -0.644703 -0.298519 0.039 Uiso 1 1 calc R . . . .
C3 C -1.3154(4) -0.5042(5) -0.3363(5) 0.036(2) Uani 1 1 d G . . . .
H3 H -1.262953 -0.537000 -0.367388 0.043 Uiso 1 1 calc R . . . .
C4 C -1.3216(4) -0.3906(4) -0.3311(5) 0.036(2) Uani 1 1 d G . . . .
H4 H -1.273317 -0.347421 -0.358717 0.044 Uiso 1 1 calc R . . . .
C5 C -1.3999(4) -0.3415(3) -0.2847(5) 0.034(2) Uani 1 1 d G . . . .
H5 H -1.404077 -0.265543 -0.281177 0.041 Uiso 1 1 calc R . . . .
N2 N -1.6165(4) -0.5251(3) -0.1599(5) 0.0230(13) Uani 1 1 d . . . . .
C6 C -1.6919(3) -0.5831(4) -0.1170(4) 0.0240(17) Uani 1 1 d G . . . .
C7 C -1.6935(4) -0.6969(4) -0.1223(5) 0.032(2) Uani 1 1 d G . . . .
H7 H -1.743910 -0.735693 -0.093553 0.038 Uiso 1 1 calc R . . . .
C8 C -1.6196(4) -0.7527(3) -0.1706(5) 0.035(2) Uani 1 1 d G . . . .
H8 H -1.620684 -0.828804 -0.174111 0.042 Uiso 1 1 calc R . . . .
C9 C -1.5442(4) -0.6947(4) -0.2135(5) 0.035(2) Uani 1 1 d G . . . .
H9 H -1.494826 -0.732000 -0.245796 0.042 Uiso 1 1 calc R . . . .
C10 C -1.5426(3) -0.5809(4) -0.2082(5) 0.0266(18) Uani 1 1 d G . . . .
N3 N -1.7600(3) -0.4093(4) -0.0743(5) 0.0257(15) Uani 1 1 d . . . . .
C11 C -1.8311(4) -0.3457(3) -0.0298(5) 0.032(2) Uani 1 1 d G . . . .
H11 H -1.826602 -0.269615 -0.031387 0.038 Uiso 1 1 calc R . . . .
C12 C -1.9087(3) -0.3957(4) 0.0170(5) 0.0335(19) Uani 1 1 d G . . . .
H12 H -1.956263 -0.353089 0.046776 0.040 Uiso 1 1 calc R . . . .
C13 C -1.9154(4) -0.5093(4) 0.0193(5) 0.034(2) Uani 1 1 d G . . . .
H13 H -1.967379 -0.542796 0.050665 0.041 Uiso 1 1 calc R . . . .
C14 C -1.8444(4) -0.5730(3) -0.0252(5) 0.032(2) Uani 1 1 d G . . . .
H14 H -1.848833 -0.649029 -0.023609 0.039 Uiso 1 1 calc R . . . .
C15 C -1.7667(4) -0.5230(4) -0.0720(5) 0.028(2) Uani 1 1 d G . . . .


_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
Np1 Np2 4.0000(4) 3_455 ?
Np1 Np2 4.0113(4) . ?
Np1 P1 3.1664(19) . ?
Np1 O1 2.365(5) . ?
Np1 O2 2.292(7) . ?
Np1 O3 2.501(5) . ?
Np1 O4 1.753(6) . ?
Np1 O5 2.497(5) 3_455 ?
Np1 O6 2.376(4) . ?
Np1 O7 1.749(5) . ?
Np2 P2 3.1558(18) . ?
Np2 O1 2.469(6) . ?
Np2 O8 2.270(6) . ?
Np2 O3 2.364(5) . ?
Np2 O5 2.388(5) . ?
Np2 O6 2.513(5) 3 ?
Np2 O9 1.753(5) . ?
Np2 O10 1.751(5) . ?
Np3 O11 2.265(6) . ?
Np3 O12 2.292(5) . ?
Np3 O13 1.764(6) . ?
Np3 O15 1.749(6) . ?
Np3 N1 2.605(4) . ?
Np3 N2 2.602(3) . ?
Np3 N3 2.557(4) . ?
P1 O2 1.519(6) 2_255 ?
P1 O3 1.545(5) . ?
P1 O5 1.544(5) 3_455 ?
P1 O11 1.516(6) . ?
P2 O1 1.555(5) . ?
P2 O8 1.530(6) 4_254 ?
P2 O6 1.549(5) 3 ?
P2 O12 1.511(6) 2_254 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C10 1.412(5) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C15 1.408(5) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
N3 C11 1.3900 . ?
N3 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?

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
Np2 Np1 Np2 121.716(10) 3_455 . ?
P1 Np1 Np2 62.79(3) . 3_455 ?
P1 Np1 Np2 61.52(3) . . ?
O1 Np1 Np2 154.12(14) . 3_455 ?
O1 Np1 Np2 34.77(14) . . ?
O1 Np1 P1 96.24(15) . . ?
O1 Np1 O3 67.77(18) . . ?
O1 Np1 O5 123.5(2) . 3_455 ?
O1 Np1 O6 168.6(2) . . ?
O2 Np1 Np2 122.76(13) . 3_455 ?
O2 Np1 Np2 114.52(14) . . ?
O2 Np1 P1 172.10(15) . . ?
O2 Np1 O1 79.8(2) . . ?
O2 Np1 O3 146.01(17) . . ?
O2 Np1 O5 156.57(17) . 3_455 ?
O2 Np1 O6 88.74(18) . . ?
O3 Np1 Np2 91.17(11) . 3_455 ?
O3 Np1 Np2 33.37(11) . . ?
O3 Np1 P1 28.68(11) . . ?
O4 Np1 Np2 101.24(18) . 3_455 ?
O4 Np1 Np2 90.78(18) . . ?
O4 Np1 P1 85.9(2) . . ?
O4 Np1 O1 91.5(2) . . ?
O4 Np1 O2 87.3(3) . . ?
O4 Np1 O3 83.7(2) . . ?
O4 Np1 O5 93.9(2) . 3_455 ?
O4 Np1 O6 88.4(2) . . ?
O5 Np1 Np2 34.14(11) 3_455 3_455 ?
O5 Np1 Np2 88.87(11) 3_455 . ?
O5 Np1 P1 28.66(11) 3_455 . ?
O5 Np1 O3 57.10(16) 3_455 . ?
O6 Np1 Np2 36.23(12) . 3_455 ?
O6 Np1 Np2 156.67(12) . . ?
O6 Np1 P1 95.17(13) . . ?
O6 Np1 O3 123.55(17) . . ?
O6 Np1 O5 67.94(17) . 3_455 ?
O7 Np1 Np2 89.8(2) . . ?
O7 Np1 Np2 77.76(18) . 3_455 ?
O7 Np1 P1 93.6(2) . . ?
O7 Np1 O1 89.4(2) . . ?
O7 Np1 O2 93.2(3) . . ?
O7 Np1 O3 96.4(2) . . ?
O7 Np1 O4 179.0(3) . . ?
O7 Np1 O5 85.3(2) . 3_455 ?
O7 Np1 O6 90.7(2) . . ?
Np1 Np2 Np1 122.580(10) 3 . ?
P2 Np2 Np1 61.42(3) . . ?
P2 Np2 Np1 62.31(3) . 3 ?
O1 Np2 Np1 33.11(12) . . ?
O1 Np2 Np1 89.54(12) . 3 ?
O1 Np2 P2 28.94(12) . . ?
O1 Np2 O6 57.59(16) . 3 ?
O8 Np2 Np1 121.78(14) . . ?
O8 Np2 Np1 115.22(14) . 3 ?
O8 Np2 P2 174.84(14) . . ?
O8 Np2 O1 154.75(18) . . ?
O8 Np2 O3 86.42(18) . . ?
O8 Np2 O5 80.31(19) . . ?
O8 Np2 O6 147.65(18) . 3 ?
O3 Np2 Np1 35.59(12) . . ?
O3 Np2 Np1 155.65(12) . 3 ?
O3 Np2 P2 96.98(13) . . ?
O3 Np2 O1 68.33(17) . . ?
O3 Np2 O5 166.42(19) . . ?
O3 Np2 O6 125.89(17) . 3 ?
O5 Np2 Np1 157.87(13) . . ?
O5 Np2 Np1 35.93(13) . 3 ?
O5 Np2 P2 96.46(14) . . ?
O5 Np2 O1 124.89(19) . . ?
O5 Np2 O6 67.49(17) . 3 ?
O6 Np2 Np1 90.39(10) 3 . ?
O6 Np2 Np1 33.97(10) 3 3 ?
O6 Np2 P2 28.98(11) 3 . ?
O9 Np2 Np1 79.36(18) . 3 ?
O9 Np2 Np1 93.43(18) . . ?
O9 Np2 P2 93.47(19) . . ?
O9 Np2 O1 89.4(2) . . ?
O9 Np2 O8 90.4(2) . . ?
O9 Np2 O3 90.0(2) . . ?
O9 Np2 O5 87.3(2) . . ?
O9 Np2 O6 91.0(2) . 3 ?
O10 Np2 Np1 101.85(18) . 3 ?
O10 Np2 Np1 84.52(17) . . ?
O10 Np2 P2 85.67(19) . . ?
O10 Np2 O1 88.9(2) . . ?
O10 Np2 O8 90.6(2) . . ?
O10 Np2 O3 88.3(2) . . ?
O10 Np2 O5 94.7(2) . . ?
O10 Np2 O6 89.1(2) . 3 ?
O10 Np2 O9 177.9(3) . . ?
O11 Np3 O12 80.5(2) . . ?
O11 Np3 N1 74.38(19) . . ?
O11 Np3 N2 137.31(19) . . ?
O11 Np3 N3 159.52(18) . . ?
O12 Np3 N1 154.72(18) . . ?
O12 Np3 N2 142.21(18) . . ?
O12 Np3 N3 79.09(18) . . ?
O13 Np3 O11 92.3(3) . . ?
O13 Np3 O12 90.8(2) . . ?
O13 Np3 N1 92.9(2) . . ?
O13 Np3 N2 88.1(2) . . ?
O13 Np3 N3 86.6(3) . . ?
O15 Np3 O11 91.2(3) . . ?
O15 Np3 O12 92.6(2) . . ?
O15 Np3 O13 175.4(2) . . ?
O15 Np3 N1 85.3(2) . . ?
O15 Np3 N2 87.3(2) . . ?
O15 Np3 N3 91.1(2) . . ?
N2 Np3 N1 62.97(16) . . ?
N3 Np3 N1 126.09(14) . . ?
N3 Np3 N2 63.14(16) . . ?
O2 P1 Np1 131.5(3) 2_255 . ?
O2 P1 O3 110.6(3) 2_255 . ?
O2 P1 O5 112.5(3) 2_255 3_455 ?
O3 P1 Np1 51.00(19) . . ?
O5 P1 Np1 50.8(2) 3_455 . ?
O5 P1 O3 101.3(3) 3_455 . ?
O11 P1 Np1 117.6(2) . . ?
O11 P1 O2 110.9(3) . 2_255 ?
O11 P1 O3 110.8(3) . . ?
O11 P1 O5 110.5(3) . 3_455 ?
O1 P2 Np2 50.2(2) . . ?
O8 P2 Np2 131.6(2) 4_254 . ?
O8 P2 O1 111.1(3) 4_254 . ?
O8 P2 O6 111.0(3) 4_254 3 ?
O6 P2 Np2 51.80(19) 3 . ?
O6 P2 O1 101.3(3) 3 . ?
O12 P2 Np2 116.7(2) 2_254 . ?
O12 P2 O1 110.8(3) 2_254 . ?
O12 P2 O8 111.6(3) 2_254 4_254 ?
O12 P2 O6 110.6(3) 2_254 3 ?
Np1 O1 Np2 112.1(2) . . ?
P2 O1 Np1 143.7(3) . . ?
P2 O1 Np2 100.8(2) . . ?
P2 O8 Np2 137.2(3) 4_255 . ?
P1 O2 Np1 139.5(4) 2_254 . ?
Np2 O3 Np1 111.04(19) . . ?
P1 O3 Np1 100.3(2) . . ?
P1 O3 Np2 145.7(3) . . ?
Np2 O5 Np1 109.9(2) . 3 ?
P1 O5 Np1 100.5(2) 3 3 ?
P1 O5 Np2 149.5(3) 3 . ?
Np1 O6 Np2 109.80(18) . 3_455 ?
P2 O6 Np1 147.1(3) 3_455 . ?
P2 O6 Np2 99.2(2) 3_455 3_455 ?
P1 O11 Np3 147.1(4) . . ?
P2 O12 Np3 160.4(4) 2_255 . ?
C1 N1 Np3 120.7(2) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Np3 119.3(2) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 C10 117.5(4) . . ?
C2 C1 C10 122.5(4) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C6 N2 Np3 119.8(3) . . ?
C6 N2 C10 120.0 . . ?
C10 N2 Np3 120.2(3) . . ?
N2 C6 C7 120.0 . . ?
N2 C6 C15 118.0(4) . . ?
C7 C6 C15 122.0(4) . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
N2 C10 C1 118.5(4) . . ?
C9 C10 C1 121.4(4) . . ?
C9 C10 N2 120.0 . . ?
C11 N3 Np3 118.3(2) . . ?
C11 N3 C15 120.0 . . ?
C15 N3 Np3 121.7(2) . . ?
N3 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
N3 C15 C6 117.4(4) . . ?
C14 C15 C6 122.6(4) . . ?
C14 C15 N3 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.365(18)
2 0.635(18)

