# Supplementary Information (SI) for Chemical Science.
# 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_C2overC_Pu_a
_database_code_depnum_ccdc_archive 'CCDC 2466992'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA, DES, ISEC, DMRC, Univ Montpellier, Marcoule, France
France
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 Cl6 N2 Pu'
_chemical_formula_weight         701.09

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.0860(5)
_cell_length_b                   14.7214(5)
_cell_length_c                   13.0652(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.2810(10)
_cell_angle_gamma                90
_cell_volume                     2709.24(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    3995
_cell_measurement_theta_min      2.767
_cell_measurement_theta_max      33.168

_exptl_crystal_description       'elongated plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.028
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80169
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.767
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4143
_reflns_number_gt                3561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+23.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     137
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pu1 Pu 0.750000 0.750000 0.500000 0.02145(8) Uani 1 2 d S . P . .
Cl1 Cl 0.78484(9) 0.57591(7) 0.49605(9) 0.0385(2) Uani 1 1 d . . . . .
Cl2 Cl 0.92659(8) 0.78078(9) 0.45405(11) 0.0447(3) Uani 1 1 d . . . . .
Cl3 Cl 0.70369(12) 0.74923(6) 0.30825(10) 0.0397(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.5124(4) 0.250000 0.0468(15) Uani 1 2 d DS T P . .
N1 N 0.000000 0.5057(3) 0.250000 0.0242(8) Uani 1 2 d S T P . .
C2 C 0.0820(3) 0.4481(3) 0.2128(3) 0.0321(8) Uani 1 1 d . . . . .
H2A H 0.110655 0.416484 0.272255 0.039 Uiso 1 1 calc R U . . .
H2B H 0.131026 0.488652 0.183736 0.039 Uiso 1 1 calc R U . . .
C1 C -0.0332(3) 0.5641(3) 0.1603(3) 0.0318(8) Uani 1 1 d . . . . .
H1A H 0.022503 0.595977 0.131483 0.038 Uiso 1 1 calc R U . . .
H1B H -0.058980 0.523743 0.106322 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0553(4) 0.3776(3) 0.1326(4) 0.0408(10) Uani 1 1 d . . . . .
H4A H 0.014047 0.331590 0.163455 0.061 Uiso 1 1 calc R U . . .
H4B H 0.112941 0.348429 0.106745 0.061 Uiso 1 1 calc R U . . .
H4C H 0.021635 0.407251 0.075926 0.061 Uiso 1 1 calc R U . . .
C3 C -0.1082(4) 0.6342(3) 0.1875(4) 0.0443(11) Uani 1 1 d . . . . .
H3A H -0.162864 0.603680 0.218418 0.067 Uiso 1 1 calc R U . . .
H3B H -0.128689 0.666049 0.125286 0.067 Uiso 1 1 calc R U . . .
H3C H -0.081556 0.678036 0.236165 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3929(5) 0.5961(4) 0.3805(5) 0.0608(16) Uani 1 1 d . . . . .
C6 C 0.4094(7) 0.4993(6) 0.1876(7) 0.038(2) Uani 0.502(10) 1 d . . P A -1
H6A H 0.371153 0.554814 0.198409 0.046 Uiso 0.502(10) 1 calc R U P A -1
H6B H 0.429046 0.500214 0.114961 0.046 Uiso 0.502(10) 1 calc R U P A -1
C5 C 0.4616(7) 0.5225(7) 0.3567(3) 0.061(4) Uani 0.502(10) 1 d D . P A -1
H5A H 0.431101 0.464176 0.375089 0.073 Uiso 0.502(10) 1 calc R U P A -1
H5B H 0.516677 0.530199 0.403322 0.073 Uiso 0.502(10) 1 calc R U P A -1
C6' C 0.4440(6) 0.4293(6) 0.2401(7) 0.037(2) Uani 0.498(10) 1 d . . P A -2
H6'1 H 0.482239 0.386517 0.198834 0.044 Uiso 0.498(10) 1 calc R U P A -2
H6'2 H 0.439466 0.402779 0.309492 0.044 Uiso 0.498(10) 1 calc R U P A -2
C5' C 0.5447(7) 0.5996(6) 0.2343(7) 0.040(2) Uani 0.498(10) 1 d . . P A -2
C8 C 0.3478(5) 0.4281(5) 0.1966(8) 0.079(2) Uani 1 1 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
Pu1 Cl3 2.5856(13) 7_666 ?
Pu1 Cl3 2.5857(13) . ?
Pu1 Cl2 2.6014(11) 7_666 ?
Pu1 Cl2 2.6014(11) . ?
Pu1 Cl1 2.6100(10) . ?
Pu1 Cl1 2.6100(10) 7_666 ?
N2 C5' 1.445(10) . ?
N2 C6' 1.461(10) . ?
N2 C5 1.505(2) . ?
N2 C6 1.523(9) . ?
N1 C2 1.516(5) 2 ?
N1 C2 1.516(5) . ?
N1 C1 1.525(5) 2 ?
N1 C1 1.525(5) . ?
C2 C4 1.520(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1 C3 1.521(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 C5 1.487(10) . ?
C6 C8 1.366(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6' C8 1.467(10) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?

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
Cl3 Pu1 Cl3 180.0 7_666 . ?
Cl3 Pu1 Cl2 90.81(5) 7_666 7_666 ?
Cl3 Pu1 Cl2 89.19(5) . 7_666 ?
Cl3 Pu1 Cl2 89.19(5) 7_666 . ?
Cl3 Pu1 Cl2 90.81(5) . . ?
Cl2 Pu1 Cl2 180.0 7_666 . ?
Cl3 Pu1 Cl1 88.68(3) 7_666 . ?
Cl3 Pu1 Cl1 91.32(3) . . ?
Cl2 Pu1 Cl1 90.78(4) 7_666 . ?
Cl2 Pu1 Cl1 89.22(4) . . ?
Cl3 Pu1 Cl1 91.33(3) 7_666 7_666 ?
Cl3 Pu1 Cl1 88.67(3) . 7_666 ?
Cl2 Pu1 Cl1 89.22(4) 7_666 7_666 ?
Cl2 Pu1 Cl1 90.78(4) . 7_666 ?
Cl1 Pu1 Cl1 180.00(6) . 7_666 ?
C5' N2 C6' 165.2(5) . . ?
C5 N2 C6 101.8(5) . . ?
C2 N1 C2 111.9(5) 2 . ?
C2 N1 C1 107.5(2) 2 2 ?
C2 N1 C1 109.3(2) . 2 ?
C2 N1 C1 109.3(2) 2 . ?
C2 N1 C1 107.5(2) . . ?
C1 N1 C1 111.4(4) 2 . ?
N1 C2 C4 114.6(3) . . ?
N1 C2 H2A 108.6 . . ?
C4 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C4 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C1 N1 114.5(3) . . ?
C3 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C3 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C6 N2 125.6(7) . . ?
C8 C6 H6A 105.9 . . ?
N2 C6 H6A 105.9 . . ?
C8 C6 H6B 105.9 . . ?
N2 C6 H6B 105.9 . . ?
H6A C6 H6B 106.2 . . ?
C7 C5 N2 120.2(6) . . ?
C7 C5 H5A 107.3 . . ?
N2 C5 H5A 107.3 . . ?
C7 C5 H5B 107.3 . . ?
N2 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C8 C6' N2 122.8(7) . . ?
C8 C6' H6'1 106.6 . . ?
N2 C6' H6'1 106.6 . . ?
C8 C6' H6'2 106.6 . . ?
N2 C6' H6'2 106.6 . . ?
H6'1 C6' H6'2 106.6 . . ?

_refine_diff_density_max         2.145
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.182

# start Validation Reply Form
_vrf_PLAT315_C2overC_Pu_a        
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C7 Check
RESPONSE: Common positions of the methyl groups of disordered alkyl chains: impossible to place hydrogen atoms
;
# end Validation Reply Form

####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 2466993'
loop_
_audit_author_name
_audit_author_address
'Christelle Tamain'
;CEA, DES, ISEC, DMRC, Univ Montpellier, Marcoule, France
France
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H28 Cl6 N2 Np'
_chemical_formula_weight         698.10

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.0910(5)
_cell_length_b                   14.7638(5)
_cell_length_c                   13.0580(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.1800(10)
_cell_angle_gamma                90
_cell_volume                     2716.53(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9509
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      36.34

_exptl_crystal_description       'block fragment'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.419
_shelx_estimated_absorpt_T_min   0.271
_shelx_estimated_absorpt_T_max   0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65542
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.170
_diffrn_reflns_theta_max         36.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             6483
_reflns_number_gt                5314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX III'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+5.7631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6483
_refine_ls_number_parameters     135
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.250000 0.250000 0.500000 0.02477(3) Uani 1 2 d S . P . .
Cl1 Cl 0.20391(6) 0.25085(3) 0.30782(5) 0.04385(13) Uani 1 1 d . . . . .
Cl2 Cl 0.28490(5) 0.42438(3) 0.49604(5) 0.04214(11) Uani 1 1 d . . . . .
Cl3 Cl 0.07305(4) 0.28084(5) 0.54626(6) 0.04848(14) Uani 1 1 d . . . . .
N1 N 0.500000 0.49440(15) 0.250000 0.0271(4) Uani 1 2 d S T P . .
N2 N 1.000000 0.4877(2) 0.250000 0.0504(8) Uani 1 2 d DS T P . .
C1 C 0.58196(14) 0.55256(15) 0.21307(16) 0.0344(4) Uani 1 1 d . . . . .
H1A H 0.609783 0.584370 0.272773 0.041 Uiso 1 1 calc R U . . .
H1B H 0.631543 0.512321 0.184692 0.041 Uiso 1 1 calc R U . . .
C2 C 0.46647(15) 0.43644(14) 0.16080(15) 0.0342(4) Uani 1 1 d . . . . .
H2A H 0.440506 0.476846 0.107088 0.041 Uiso 1 1 calc R U . . .
H2B H 0.522104 0.404887 0.131459 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5561(2) 0.62188(18) 0.13313(18) 0.0473(6) Uani 1 1 d . . . . .
H3A H 0.612864 0.656155 0.113828 0.071 Uiso 1 1 calc R U . . .
H3B H 0.530217 0.591209 0.072631 0.071 Uiso 1 1 calc R U . . .
H3C H 0.508413 0.663406 0.160892 0.071 Uiso 1 1 calc R U . . .
C4 C 0.39202(19) 0.36647(19) 0.1870(2) 0.0496(6) Uani 1 1 d . . . . .
H4A H 0.374779 0.332491 0.125252 0.074 Uiso 1 1 calc R U . . .
H4B H 0.417403 0.324726 0.238654 0.074 Uiso 1 1 calc R U . . .
H4C H 0.335622 0.396845 0.214229 0.074 Uiso 1 1 calc R U . . .
C7 C 1.1035(3) 0.4040(2) 0.1239(3) 0.0671(9) Uani 1 1 d D . . . .
C5 C 1.0387(3) 0.4787(3) 0.1396(2) 0.0508(13) Uani 0.514(4) 1 d D . P A -1
H5A H 0.984228 0.471461 0.092211 0.061 Uiso 0.514(4) 1 calc R U P A -1
H5B H 1.071442 0.535667 0.121314 0.061 Uiso 0.514(4) 1 calc R U P A -1
C6 C 0.9444(3) 0.5709(3) 0.2408(4) 0.0437(10) Uani 0.514(4) 1 d . . P A -1
H6A H 0.939671 0.596962 0.310504 0.052 Uiso 0.514(4) 1 calc R U P A -1
H6B H 0.982786 0.613835 0.199930 0.052 Uiso 0.514(4) 1 calc R U P A -1
C6' C 0.9111(3) 0.5010(3) 0.1879(3) 0.0375(9) Uani 0.486(4) 1 d . . P A -2
H6'1 H 0.931297 0.500750 0.115378 0.045 Uiso 0.486(4) 1 calc R U P A -2
H6'2 H 0.872938 0.445353 0.197779 0.045 Uiso 0.486(4) 1 calc R U P A -2
C5' C 1.0493(4) 0.4027(4) 0.2257(4) 0.0510(13) Uani 0.486(4) 1 d D . P A -2
H5'1 H 1.002129 0.353035 0.223542 0.061 Uiso 0.486(4) 1 calc R U P A -2
H5'2 H 1.094695 0.388965 0.281687 0.061 Uiso 0.486(4) 1 calc R U P A -2
C8 C 0.8489(3) 0.5719(3) 0.1974(4) 0.0859(13) Uani 1 1 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
Np1 Cl1 2.5902(6) 7_556 ?
Np1 Cl1 2.5902(6) . ?
Np1 Cl3 2.6074(6) . ?
Np1 Cl3 2.6074(6) 7_556 ?
Np1 Cl2 2.6216(5) . ?
Np1 Cl2 2.6216(5) 7_556 ?
N1 C1 1.519(2) . ?
N1 C1 1.519(2) 2_655 ?
N1 C2 1.519(2) . ?
N1 C2 1.519(2) 2_655 ?
N2 C6 1.462(5) . ?
N2 C5' 1.470(5) . ?
N2 C6' 1.503(4) . ?
N2 C5 1.548(3) . ?
C1 C3 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.513(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C5 1.447(6) . ?
C7 C5' 1.536(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.459(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6' C8 1.371(6) . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?

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
Cl1 Np1 Cl1 180.0 7_556 . ?
Cl1 Np1 Cl3 90.77(3) 7_556 . ?
Cl1 Np1 Cl3 89.23(3) . . ?
Cl1 Np1 Cl3 89.23(3) 7_556 7_556 ?
Cl1 Np1 Cl3 90.77(3) . 7_556 ?
Cl3 Np1 Cl3 180.0 . 7_556 ?
Cl1 Np1 Cl2 88.707(17) 7_556 . ?
Cl1 Np1 Cl2 91.294(17) . . ?
Cl3 Np1 Cl2 90.73(2) . . ?
Cl3 Np1 Cl2 89.27(2) 7_556 . ?
Cl1 Np1 Cl2 91.293(17) 7_556 7_556 ?
Cl1 Np1 Cl2 88.707(17) . 7_556 ?
Cl3 Np1 Cl2 89.27(2) . 7_556 ?
Cl3 Np1 Cl2 90.73(2) 7_556 7_556 ?
Cl2 Np1 Cl2 180.00(3) . 7_556 ?
C1 N1 C1 111.2(2) . 2_655 ?
C1 N1 C2 108.05(11) . . ?
C1 N1 C2 109.08(12) 2_655 . ?
C1 N1 C2 109.08(12) . 2_655 ?
C1 N1 C2 108.05(11) 2_655 2_655 ?
C2 N1 C2 111.4(2) . 2_655 ?
C5' N2 C6' 112.9(3) . . ?
C6 N2 C5 100.7(3) . . ?
C3 C1 N1 114.95(18) . . ?
C3 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C3 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C4 C2 N1 115.16(18) . . ?
C4 C2 H2A 108.5 . . ?
N1 C2 H2A 108.5 . . ?
C4 C2 H2B 108.5 . . ?
N1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 N2 115.0(3) . . ?
C7 C5 H5A 108.5 . . ?
N2 C5 H5A 108.5 . . ?
C7 C5 H5B 108.5 . . ?
N2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C8 C6 N2 122.2(4) . . ?
C8 C6 H6A 106.8 . . ?
N2 C6 H6A 106.8 . . ?
C8 C6 H6B 106.8 . . ?
N2 C6 H6B 106.8 . . ?
H6A C6 H6B 106.6 . . ?
C8 C6' N2 125.6(4) . . ?
C8 C6' H6'1 105.9 . . ?
N2 C6' H6'1 105.9 . . ?
C8 C6' H6'2 105.9 . . ?
N2 C6' H6'2 105.9 . . ?
H6'1 C6' H6'2 106.2 . . ?
N2 C5' C7 114.4(3) . . ?
N2 C5' H5'1 108.7 . . ?
C7 C5' H5'1 108.7 . . ?
N2 C5' H5'2 108.7 . . ?
C7 C5' H5'2 108.7 . . ?
H5'1 C5' H5'2 107.6 . . ?

_refine_diff_density_max         1.917
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.090


# start Validation Reply Form
_vrf_PLAT315_c2c                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C7 Check
RESPONSE: Common positions of the methyl groups of disordered alkyl chains: impossible to place hydrogen atoms
;
# end Validation Reply Form
