# Supplementary Information (SI) for RSC Advances.
# 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_GT23
_database_code_depnum_ccdc_archive 'CCDC 2411281'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H28 F3 I N6 P2 Pd'
_chemical_formula_sum            'C19 H28 F3 I N6 P2 Pd'
_chemical_formula_weight         692.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 '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'
F F 0.0129 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6665 1.4278 '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                   18.983(4)
_cell_length_b                   12.971(3)
_cell_length_c                   10.549(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.82(3)
_cell_angle_gamma                90
_cell_volume                     2394.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9357
_cell_measurement_theta_min      1.705
_cell_measurement_theta_max      31.059

_exptl_crystal_description       'Thin needles'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26947
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.705
_diffrn_reflns_theta_max         31.059
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5270
_reflns_number_gt                4350
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied to all
atoms. Geometric and thermal restrains (DFIX, DANG, SAME, SIMU) have been used
for disordered fragments. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+2.1595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5270
_refine_ls_number_parameters     161
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.004

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
I_2 I 0.500000 -0.09729(2) 0.750000 0.03599(8) Uani 1 2 d S T P . .
N1_3 N 0.72704(15) 0.0380(2) 0.6540(3) 0.0390(5) Uani 1 1 d . . . . .
P1_3 P 0.61423(4) 0.12197(5) 0.72476(7) 0.02916(13) Uani 1 1 d . . . . .
N2_3 N 0.70862(16) 0.2265(2) 0.6260(3) 0.0420(5) Uani 1 1 d . . . . .
C3_3 C 0.63048(18) 0.2287(2) 0.6224(3) 0.0378(5) Uani 1 1 d . . . . .
H3A_3 H 0.593503 0.222976 0.525929 0.045 Uiso 1 1 calc R U . . .
H3B_3 H 0.621569 0.295397 0.659343 0.045 Uiso 1 1 calc R U . . .
C2_3 C 0.65121(18) 0.0142(2) 0.6535(3) 0.0352(5) Uani 1 1 d . . . . .
H2A_3 H 0.654600 -0.048676 0.708755 0.042 Uiso 1 1 calc R U . . .
H2B_3 H 0.615200 0.000138 0.558046 0.042 Uiso 1 1 calc R U . . .
C6_3 C 0.7659(2) 0.2394(3) 0.7666(3) 0.0438(6) Uani 1 1 d . . . . .
H6A_3 H 0.753877 0.302839 0.806539 0.053 Uiso 1 1 calc R U . . .
H6B_3 H 0.816686 0.249000 0.762497 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.78311(17) 0.0569(3) 0.7942(3) 0.0437(6) Uani 1 1 d . . . . .
H4A_3 H 0.834661 0.060438 0.791708 0.052 Uiso 1 1 calc R U . . .
H4B_3 H 0.782562 -0.002551 0.852640 0.052 Uiso 1 1 calc R U . . .
N3_3 N 0.76993(14) 0.1519(2) 0.8585(3) 0.0409(5) Uani 1 1 d . . . . .
C5_3 C 0.69911(16) 0.1438(2) 0.8847(3) 0.0357(5) Uani 1 1 d . . . . .
H5A_3 H 0.691978 0.208113 0.928943 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.704160 0.086161 0.949192 0.043 Uiso 1 1 calc R U . . .
C1_3 C 0.7240(2) 0.1298(3) 0.5693(3) 0.0439(6) Uani 1 1 d . . . . .
H1A_3 H 0.773311 0.136239 0.558538 0.053 Uiso 1 1 calc R U . . .
H1B_3 H 0.683603 0.119271 0.476621 0.053 Uiso 1 1 calc R U . . .
Pd_1 Pd 0.500000 0.10843(2) 0.750000 0.02683(8) Uani 1 2 d S T P . .
F1_4 F 0.5105(4) 0.6350(4) 0.6429(5) 0.0665(17) Uani 0.5 1 d D . P . .
F2_4 F 0.5669(3) 0.6324(3) 0.8560(5) 0.0722(17) Uani 0.5 1 d D . P . .
F3_4 F 0.4469(3) 0.6384(4) 0.7700(10) 0.0835(19) Uani 0.5 1 d D U P . .
C_4 C 0.500000 0.5951(3) 0.750000 0.0450(10) Uani 1 2 d DS TU P . .
C1_4 C 0.500000 0.4802(3) 0.750000 0.0371(8) Uani 1 2 d S T P . .
C2_4 C 0.54046(18) 0.4270(2) 0.8704(3) 0.0388(5) Uani 1 1 d . . . . .
H2_4 H 0.568394 0.463812 0.952469 0.047 Uiso 1 1 calc R U . . .
C3_4 C 0.54017(17) 0.3191(2) 0.8711(3) 0.0357(5) Uani 1 1 d . . . . .
H3_4 H 0.567346 0.282828 0.953987 0.043 Uiso 1 1 calc R U . . .
C4_4 C 0.500000 0.2644(3) 0.750000 0.0310(6) Uani 1 2 d S T P . .


_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
I_2 Pd_1 2.6684(6) . ?
N1_3 C4_3 1.469(4) . ?
N1_3 C2_3 1.470(4) . ?
N1_3 C1_3 1.475(4) . ?
P1_3 C5_3 1.848(3) . ?
P1_3 C2_3 1.850(3) . ?
P1_3 C3_3 1.853(3) . ?
P1_3 Pd_1 2.2917(8) . ?
N2_3 C6_3 1.469(4) . ?
N2_3 C1_3 1.467(4) . ?
N2_3 C3_3 1.469(4) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C6_3 N3_3 1.476(4) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C4_3 N3_3 1.474(5) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
N3_3 C5_3 1.478(4) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
Pd_1 C4_4 2.023(4) . ?
F1_4 F3_4 0.961(7) 2_656 ?
F1_4 C_4 1.326(4) . ?
F1_4 F2_4 1.473(8) 2_656 ?
F2_4 F3_4 1.254(8) 2_656 ?
F2_4 C_4 1.412(4) . ?
F3_4 C_4 1.241(4) . ?
C_4 C1_4 1.490(6) . ?
C1_4 C2_4 1.386(4) 2_656 ?
C1_4 C2_4 1.386(4) . ?
C2_4 C3_4 1.400(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.400(3) . ?
C3_4 H3_4 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
C4_3 N1_3 C2_3 111.4(2) . . ?
C4_3 N1_3 C1_3 108.6(3) . . ?
C2_3 N1_3 C1_3 111.0(3) . . ?
C5_3 P1_3 C2_3 98.81(14) . . ?
C5_3 P1_3 C3_3 97.72(14) . . ?
C2_3 P1_3 C3_3 98.77(14) . . ?
C5_3 P1_3 Pd_1 115.77(9) . . ?
C2_3 P1_3 Pd_1 120.97(10) . . ?
C3_3 P1_3 Pd_1 120.25(10) . . ?
C6_3 N2_3 C1_3 108.8(3) . . ?
C6_3 N2_3 C3_3 111.6(2) . . ?
C1_3 N2_3 C3_3 111.3(3) . . ?
N2_3 C3_3 P1_3 111.4(2) . . ?
N2_3 C3_3 H3A_3 109.3 . . ?
P1_3 C3_3 H3A_3 109.3 . . ?
N2_3 C3_3 H3B_3 109.3 . . ?
P1_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
N1_3 C2_3 P1_3 111.4(2) . . ?
N1_3 C2_3 H2A_3 109.3 . . ?
P1_3 C2_3 H2A_3 109.3 . . ?
N1_3 C2_3 H2B_3 109.3 . . ?
P1_3 C2_3 H2B_3 109.3 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
N2_3 C6_3 N3_3 113.9(2) . . ?
N2_3 C6_3 H6A_3 108.8 . . ?
N3_3 C6_3 H6A_3 108.8 . . ?
N2_3 C6_3 H6B_3 108.8 . . ?
N3_3 C6_3 H6B_3 108.8 . . ?
H6A_3 C6_3 H6B_3 107.7 . . ?
N1_3 C4_3 N3_3 114.6(3) . . ?
N1_3 C4_3 H4A_3 108.6 . . ?
N3_3 C4_3 H4A_3 108.6 . . ?
N1_3 C4_3 H4B_3 108.6 . . ?
N3_3 C4_3 H4B_3 108.6 . . ?
H4A_3 C4_3 H4B_3 107.6 . . ?
C4_3 N3_3 C6_3 108.4(2) . . ?
C4_3 N3_3 C5_3 110.9(2) . . ?
C6_3 N3_3 C5_3 111.0(3) . . ?
N3_3 C5_3 P1_3 111.97(18) . . ?
N3_3 C5_3 H5A_3 109.2 . . ?
P1_3 C5_3 H5A_3 109.2 . . ?
N3_3 C5_3 H5B_3 109.2 . . ?
P1_3 C5_3 H5B_3 109.2 . . ?
H5A_3 C5_3 H5B_3 107.9 . . ?
N2_3 C1_3 N1_3 114.2(2) . . ?
N2_3 C1_3 H1A_3 108.7 . . ?
N1_3 C1_3 H1A_3 108.7 . . ?
N2_3 C1_3 H1B_3 108.7 . . ?
N1_3 C1_3 H1B_3 108.7 . . ?
H1A_3 C1_3 H1B_3 107.6 . . ?
C4_4 Pd_1 P1_3 85.604(18) . 2_656 ?
C4_4 Pd_1 P1_3 85.604(18) . . ?
P1_3 Pd_1 P1_3 171.21(4) 2_656 . ?
C4_4 Pd_1 I_2 180.0 . . ?
P1_3 Pd_1 I_2 94.396(18) 2_656 . ?
P1_3 Pd_1 I_2 94.396(18) . . ?
F3_4 F1_4 C_4 63.4(3) 2_656 . ?
F3_4 F1_4 F2_4 117.7(5) 2_656 2_656 ?
C_4 F1_4 F2_4 60.3(3) . 2_656 ?
F3_4 F2_4 C_4 55.1(2) 2_656 . ?
F3_4 F2_4 F1_4 102.0(4) 2_656 2_656 ?
C_4 F2_4 F1_4 54.7(2) . 2_656 ?
F1_4 F3_4 F2_4 139.7(6) 2_656 2_656 ?
F1_4 F3_4 C_4 72.8(4) 2_656 . ?
F2_4 F3_4 C_4 69.0(3) 2_656 . ?
F3_4 C_4 F3_4 126.2(6) . 2_656 ?
F3_4 C_4 F1_4 111.6(4) . . ?
F3_4 C_4 F1_4 43.8(3) 2_656 . ?
F3_4 C_4 F1_4 43.8(3) . 2_656 ?
F3_4 C_4 F1_4 111.6(4) 2_656 2_656 ?
F1_4 C_4 F1_4 134.0(5) . 2_656 ?
F3_4 C_4 F2_4 104.5(4) . . ?
F3_4 C_4 F2_4 55.9(4) 2_656 . ?
F1_4 C_4 F2_4 98.9(3) . . ?
F1_4 C_4 F2_4 65.0(3) 2_656 . ?
F3_4 C_4 F2_4 55.9(4) . 2_656 ?
F3_4 C_4 F2_4 104.5(4) 2_656 2_656 ?
F1_4 C_4 F2_4 65.0(3) . 2_656 ?
F1_4 C_4 F2_4 98.9(3) 2_656 2_656 ?
F2_4 C_4 F2_4 139.9(5) . 2_656 ?
F3_4 C_4 C1_4 116.9(3) . . ?
F3_4 C_4 C1_4 116.9(3) 2_656 . ?
F1_4 C_4 C1_4 113.0(3) . . ?
F1_4 C_4 C1_4 113.0(3) 2_656 . ?
F2_4 C_4 C1_4 110.0(2) . . ?
F2_4 C_4 C1_4 110.0(2) 2_656 . ?
C2_4 C1_4 C2_4 120.3(4) 2_656 . ?
C2_4 C1_4 C_4 119.83(19) 2_656 . ?
C2_4 C1_4 C_4 119.84(19) . . ?
C1_4 C2_4 C3_4 120.0(3) . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 120.3(3) . . ?
C2_4 C3_4 H3_4 119.9 . . ?
C4_4 C3_4 H3_4 119.9 . . ?
C3_4 C4_4 C3_4 119.1(3) 2_656 . ?
C3_4 C4_4 Pd_1 120.45(17) 2_656 . ?
C3_4 C4_4 Pd_1 120.45(17) . . ?

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
C6_3 N2_3 C3_3 P1_3 -61.5(3) . . . . ?
C1_3 N2_3 C3_3 P1_3 60.3(3) . . . . ?
C5_3 P1_3 C3_3 N2_3 50.8(2) . . . . ?
C2_3 P1_3 C3_3 N2_3 -49.5(2) . . . . ?
Pd_1 P1_3 C3_3 N2_3 176.69(16) . . . . ?
C4_3 N1_3 C2_3 P1_3 60.5(3) . . . . ?
C1_3 N1_3 C2_3 P1_3 -60.6(3) . . . . ?
C5_3 P1_3 C2_3 N1_3 -49.5(2) . . . . ?
C3_3 P1_3 C2_3 N1_3 49.7(2) . . . . ?
Pd_1 P1_3 C2_3 N1_3 -176.85(16) . . . . ?
C1_3 N2_3 C6_3 N3_3 -55.6(3) . . . . ?
C3_3 N2_3 C6_3 N3_3 67.7(4) . . . . ?
C2_3 N1_3 C4_3 N3_3 -68.1(3) . . . . ?
C1_3 N1_3 C4_3 N3_3 54.4(3) . . . . ?
N1_3 C4_3 N3_3 C6_3 -54.8(3) . . . . ?
N1_3 C4_3 N3_3 C5_3 67.3(3) . . . . ?
N2_3 C6_3 N3_3 C4_3 55.1(3) . . . . ?
N2_3 C6_3 N3_3 C5_3 -66.9(3) . . . . ?
C4_3 N3_3 C5_3 P1_3 -59.6(3) . . . . ?
C6_3 N3_3 C5_3 P1_3 60.9(3) . . . . ?
C2_3 P1_3 C5_3 N3_3 49.4(2) . . . . ?
C3_3 P1_3 C5_3 N3_3 -50.8(2) . . . . ?
Pd_1 P1_3 C5_3 N3_3 -179.81(18) . . . . ?
C6_3 N2_3 C1_3 N1_3 55.2(3) . . . . ?
C3_3 N2_3 C1_3 N1_3 -68.2(3) . . . . ?
C4_3 N1_3 C1_3 N2_3 -54.5(3) . . . . ?
C2_3 N1_3 C1_3 N2_3 68.3(3) . . . . ?
F1_4 F3_4 C_4 F3_4 -84.1(5) 2_656 . . 2_656 ?
F2_4 F3_4 C_4 F3_4 83.1(3) 2_656 . . 2_656 ?
F1_4 F3_4 C_4 F1_4 -131.8(6) 2_656 . . . ?
F2_4 F3_4 C_4 F1_4 35.3(4) 2_656 . . . ?
F2_4 F3_4 C_4 F1_4 167.1(7) 2_656 . . 2_656 ?
F1_4 F3_4 C_4 F2_4 -25.9(6) 2_656 . . . ?
F2_4 F3_4 C_4 F2_4 141.2(5) 2_656 . . . ?
F1_4 F3_4 C_4 F2_4 -167.1(7) 2_656 . . 2_656 ?
F1_4 F3_4 C_4 C1_4 95.9(5) 2_656 . . . ?
F2_4 F3_4 C_4 C1_4 -96.9(3) 2_656 . . . ?
F3_4 F1_4 C_4 F3_4 120.3(7) 2_656 . . . ?
F2_4 F1_4 C_4 F3_4 -31.9(4) 2_656 . . . ?
F2_4 F1_4 C_4 F3_4 -152.2(6) 2_656 . . 2_656 ?
F3_4 F1_4 C_4 F1_4 74.5(5) 2_656 . . 2_656 ?
F2_4 F1_4 C_4 F1_4 -77.7(3) 2_656 . . 2_656 ?
F3_4 F1_4 C_4 F2_4 10.8(6) 2_656 . . . ?
F2_4 F1_4 C_4 F2_4 -141.4(5) 2_656 . . . ?
F3_4 F1_4 C_4 F2_4 152.2(6) 2_656 . . 2_656 ?
F3_4 F1_4 C_4 C1_4 -105.5(5) 2_656 . . . ?
F2_4 F1_4 C_4 C1_4 102.3(3) 2_656 . . . ?
F3_4 F2_4 C_4 F3_4 -124.2(6) 2_656 . . . ?
F1_4 F2_4 C_4 F3_4 19.5(4) 2_656 . . . ?
F1_4 F2_4 C_4 F3_4 143.7(5) 2_656 . . 2_656 ?
F3_4 F2_4 C_4 F1_4 -9.0(5) 2_656 . . . ?
F1_4 F2_4 C_4 F1_4 134.7(5) 2_656 . . . ?
F3_4 F2_4 C_4 F1_4 -143.7(4) 2_656 . . 2_656 ?
F3_4 F2_4 C_4 F2_4 -70.4(3) 2_656 . . 2_656 ?
F1_4 F2_4 C_4 F2_4 73.2(3) 2_656 . . 2_656 ?
F3_4 F2_4 C_4 C1_4 109.6(3) 2_656 . . . ?
F1_4 F2_4 C_4 C1_4 -106.8(3) 2_656 . . . ?
F3_4 C_4 C1_4 C2_4 86.9(5) . . . 2_656 ?
F3_4 C_4 C1_4 C2_4 -93.1(5) 2_656 . . 2_656 ?
F1_4 C_4 C1_4 C2_4 -44.7(4) . . . 2_656 ?
F1_4 C_4 C1_4 C2_4 135.3(4) 2_656 . . 2_656 ?
F2_4 C_4 C1_4 C2_4 -154.2(4) . . . 2_656 ?
F2_4 C_4 C1_4 C2_4 25.8(4) 2_656 . . 2_656 ?
F3_4 C_4 C1_4 C2_4 -93.1(5) . . . . ?
F3_4 C_4 C1_4 C2_4 86.9(5) 2_656 . . . ?
F1_4 C_4 C1_4 C2_4 135.3(4) . . . . ?
F1_4 C_4 C1_4 C2_4 -44.7(4) 2_656 . . . ?
F2_4 C_4 C1_4 C2_4 25.8(4) . . . . ?
F2_4 C_4 C1_4 C2_4 -154.2(4) 2_656 . . . ?
C2_4 C1_4 C2_4 C3_4 -0.5(2) 2_656 . . . ?
C_4 C1_4 C2_4 C3_4 179.6(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.9(4) . . . . ?
C2_4 C3_4 C4_4 C3_4 -0.4(2) . . . 2_656 ?
C2_4 C3_4 C4_4 Pd_1 179.6(2) . . . . ?

_refine_diff_density_max         1.865
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_GT24
_database_code_depnum_ccdc_archive 'CCDC 2411282'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 I N7 O2 P2 Pd'
_chemical_formula_sum            'C18 H28 I N7 O2 P2 Pd'
_chemical_formula_weight         669.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6665 1.4278 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.593(2)
_cell_length_b                   10.717(2)
_cell_length_c                   11.282(2)
_cell_angle_alpha                88.76(3)
_cell_angle_beta                 74.42(3)
_cell_angle_gamma                74.02(3)
_cell_volume                     1184.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21622
_cell_measurement_theta_min      1.727
_cell_measurement_theta_max      31.107

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.539
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54031
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         31.107
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10319
_reflns_number_gt                9784
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied to all
atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.8497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10319
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_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
Pd_1 Pd 0.42953(2) 0.77227(2) 0.37882(2) 0.01492(3) Uani 1 1 d . . . . .
I_2 I 0.23671(2) 0.80318(2) 0.59250(2) 0.02932(3) Uani 1 1 d . . . . .
N1_3 N 0.01949(13) 0.84671(12) 0.23971(12) 0.0191(2) Uani 1 1 d . . . . .
P1_3 P 0.28145(4) 0.80252(3) 0.25878(3) 0.01538(6) Uani 1 1 d . . . . .
N2_3 N 0.17796(14) 0.92787(12) 0.07528(11) 0.0183(2) Uani 1 1 d . . . . .
C3_3 C 0.27605(15) 0.92994(13) 0.14544(13) 0.0183(2) Uani 1 1 d . . . . .
H3A_3 H 0.250007 1.016217 0.189109 0.022 Uiso 1 1 calc R U . . .
H3B_3 H 0.368068 0.916359 0.087769 0.022 Uiso 1 1 calc R U . . .
C2_3 C 0.09603(15) 0.83836(14) 0.33184(13) 0.0189(2) Uani 1 1 d . . . . .
H2A_3 H 0.078250 0.769193 0.388102 0.023 Uiso 1 1 calc R U . . .
H2B_3 H 0.063876 0.921723 0.381523 0.023 Uiso 1 1 calc R U . . .
C6_3 C 0.21402(17) 0.80336(14) 0.00589(13) 0.0204(2) Uani 1 1 d . . . . .
H6A_3 H 0.309304 0.784945 -0.046218 0.024 Uiso 1 1 calc R U . . .
H6B_3 H 0.154368 0.811026 -0.049628 0.024 Uiso 1 1 calc R U . . .
C4_3 C 0.06208(17) 0.72397(15) 0.16623(15) 0.0219(2) Uani 1 1 d . . . . .
H4A_3 H -0.002505 0.727272 0.116270 0.026 Uiso 1 1 calc R U . . .
H4B_3 H 0.055947 0.652610 0.222784 0.026 Uiso 1 1 calc R U . . .
N3_3 N 0.20148(14) 0.69335(12) 0.08331(12) 0.0196(2) Uani 1 1 d . . . . .
C5_3 C 0.30346(16) 0.66381(13) 0.15343(14) 0.0197(2) Uani 1 1 d . . . . .
H5A_3 H 0.396056 0.642277 0.095507 0.024 Uiso 1 1 calc R U . . .
H5B_3 H 0.295058 0.586895 0.201818 0.024 Uiso 1 1 calc R U . . .
C1_3 C 0.03819(16) 0.95134(14) 0.15710(14) 0.0207(2) Uani 1 1 d . . . . .
H1A_3 H 0.014829 1.033239 0.207388 0.025 Uiso 1 1 calc R U . . .
H1B_3 H -0.026296 0.963153 0.105756 0.025 Uiso 1 1 calc R U . . .
N1_5 N 0.68378(16) 0.83034(17) 0.66032(15) 0.0300(3) Uani 1 1 d . . . . .
P1_5 P 0.59234(4) 0.73523(3) 0.48405(3) 0.01466(6) Uani 1 1 d . . . . .
N2_5 N 0.69758(17) 0.59656(18) 0.65990(17) 0.0350(4) Uani 1 1 d . . . . .
C3_5 C 0.59671(18) 0.60249(17) 0.59081(18) 0.0282(3) Uani 1 1 d . . . . .
H3A_5 H 0.505196 0.616018 0.649371 0.034 Uiso 1 1 calc R U . . .
H3B_5 H 0.619786 0.518724 0.543534 0.034 Uiso 1 1 calc R U . . .
C2_5 C 0.58122(17) 0.86820(15) 0.59095(16) 0.0237(3) Uani 1 1 d . . . . .
H2A_5 H 0.594375 0.944623 0.543541 0.028 Uiso 1 1 calc R U . . .
H2B_5 H 0.488979 0.893775 0.649512 0.028 Uiso 1 1 calc R U . . .
C6_5 C 0.83613(19) 0.57125(19) 0.5762(2) 0.0326(4) Uani 1 1 d . . . . .
H6A_5 H 0.902537 0.553278 0.626010 0.039 Uiso 1 1 calc R U . . .
H6B_5 H 0.855172 0.492252 0.523097 0.039 Uiso 1 1 calc R U . . .
C4_5 C 0.82260(18) 0.79683(18) 0.57601(17) 0.0271(3) Uani 1 1 d . . . . .
H4A_5 H 0.831842 0.870179 0.522663 0.033 Uiso 1 1 calc R U . . .
H4B_5 H 0.889006 0.785897 0.625324 0.033 Uiso 1 1 calc R U . . .
N3_5 N 0.85747(14) 0.67826(13) 0.49763(13) 0.0214(2) Uani 1 1 d . . . . .
C5_5 C 0.77735(15) 0.69606(15) 0.40718(13) 0.0205(2) Uani 1 1 d . . . . .
H5A_5 H 0.805667 0.615473 0.353915 0.025 Uiso 1 1 calc R U . . .
H5B_5 H 0.796105 0.767255 0.354103 0.025 Uiso 1 1 calc R U . . .
C1_5 C 0.6662(2) 0.7177(3) 0.73281(17) 0.0395(5) Uani 1 1 d . . . . .
H1A_5 H 0.725586 0.704160 0.789086 0.047 Uiso 1 1 calc R U . . .
H1B_5 H 0.570524 0.738067 0.784311 0.047 Uiso 1 1 calc R U . . .
C1_4 C 0.75266(16) 0.58509(13) 0.06333(13) 0.0192(2) Uani 1 1 d . . . . .
H1_4 H 0.793041 0.499006 0.027648 0.023 Uiso 1 1 calc R U . . .
C2_4 C 0.64268(16) 0.61230(13) 0.16827(13) 0.0199(2) Uani 1 1 d . . . . .
H2_4 H 0.608592 0.543302 0.205035 0.024 Uiso 1 1 calc R U . . .
C3_4 C 0.58070(14) 0.73910(12) 0.22132(12) 0.01526(19) Uani 1 1 d . . . . .
C4_4 C 0.63187(15) 0.83911(13) 0.16435(12) 0.0171(2) Uani 1 1 d . . . . .
H4_4 H 0.589604 0.925936 0.197572 0.021 Uiso 1 1 calc R U . . .
C5_4 C 0.74326(15) 0.81453(13) 0.06009(13) 0.0174(2) Uani 1 1 d . . . . .
H5_4 H 0.778141 0.882923 0.022882 0.021 Uiso 1 1 calc R U . . .
C6_4 C 0.80179(14) 0.68690(13) 0.01220(12) 0.0157(2) Uani 1 1 d . . . . .
N1_4 N 0.91975(13) 0.65963(13) -0.09614(11) 0.0194(2) Uani 1 1 d . . . . .
O1_4 O 0.96642(18) 0.74928(14) -0.13691(15) 0.0391(4) Uani 1 1 d . . . . .
O2_4 O 0.96705(16) 0.54912(14) -0.14282(14) 0.0349(3) 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
Pd_1 C3_4 2.0086(15) . ?
Pd_1 P1_3 2.2895(7) . ?
Pd_1 P1_5 2.2900(7) . ?
Pd_1 I_2 2.6666(10) . ?
N1_3 C4_3 1.463(2) . ?
N1_3 C1_3 1.464(2) . ?
N1_3 C2_3 1.4678(19) . ?
P1_3 C2_3 1.8476(16) . ?
P1_3 C5_3 1.8477(16) . ?
P1_3 C3_3 1.8504(15) . ?
N2_3 C6_3 1.464(2) . ?
N2_3 C3_3 1.470(2) . ?
N2_3 C1_3 1.476(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C6_3 N3_3 1.466(2) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C4_3 N3_3 1.472(2) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
N3_3 C5_3 1.467(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
N1_5 C2_5 1.469(2) . ?
N1_5 C1_5 1.470(3) . ?
N1_5 C4_5 1.473(3) . ?
P1_5 C3_5 1.8427(16) . ?
P1_5 C2_5 1.8452(16) . ?
P1_5 C5_5 1.8491(16) . ?
N2_5 C1_5 1.461(3) . ?
N2_5 C3_5 1.470(3) . ?
N2_5 C6_5 1.472(3) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C6_5 N3_5 1.464(2) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C4_5 N3_5 1.466(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
N3_5 C5_5 1.472(2) . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_4 C6_4 1.385(2) . ?
C1_4 C2_4 1.390(2) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.403(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3995(19) . ?
C4_4 C5_4 1.394(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3902(19) . ?
C5_4 H5_4 0.9500 . ?
C6_4 N1_4 1.4612(19) . ?
N1_4 O2_4 1.2206(19) . ?
N1_4 O1_4 1.2245(19) . ?

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
C3_4 Pd_1 P1_3 87.01(4) . . ?
C3_4 Pd_1 P1_5 88.22(4) . . ?
P1_3 Pd_1 P1_5 175.132(13) . . ?
C3_4 Pd_1 I_2 176.60(4) . . ?
P1_3 Pd_1 I_2 95.12(2) . . ?
P1_5 Pd_1 I_2 89.61(2) . . ?
C4_3 N1_3 C1_3 108.97(12) . . ?
C4_3 N1_3 C2_3 110.88(12) . . ?
C1_3 N1_3 C2_3 111.39(12) . . ?
C2_3 P1_3 C5_3 99.07(8) . . ?
C2_3 P1_3 C3_3 98.17(7) . . ?
C5_3 P1_3 C3_3 97.87(7) . . ?
C2_3 P1_3 Pd_1 119.92(5) . . ?
C5_3 P1_3 Pd_1 116.32(5) . . ?
C3_3 P1_3 Pd_1 120.97(5) . . ?
C6_3 N2_3 C3_3 111.60(12) . . ?
C6_3 N2_3 C1_3 108.30(12) . . ?
C3_3 N2_3 C1_3 111.39(12) . . ?
N2_3 C3_3 P1_3 111.50(9) . . ?
N2_3 C3_3 H3A_3 109.3 . . ?
P1_3 C3_3 H3A_3 109.3 . . ?
N2_3 C3_3 H3B_3 109.3 . . ?
P1_3 C3_3 H3B_3 109.3 . . ?
H3A_3 C3_3 H3B_3 108.0 . . ?
N1_3 C2_3 P1_3 111.58(10) . . ?
N1_3 C2_3 H2A_3 109.3 . . ?
P1_3 C2_3 H2A_3 109.3 . . ?
N1_3 C2_3 H2B_3 109.3 . . ?
P1_3 C2_3 H2B_3 109.3 . . ?
H2A_3 C2_3 H2B_3 108.0 . . ?
N2_3 C6_3 N3_3 114.08(12) . . ?
N2_3 C6_3 H6A_3 108.7 . . ?
N3_3 C6_3 H6A_3 108.7 . . ?
N2_3 C6_3 H6B_3 108.7 . . ?
N3_3 C6_3 H6B_3 108.7 . . ?
H6A_3 C6_3 H6B_3 107.6 . . ?
N1_3 C4_3 N3_3 114.36(12) . . ?
N1_3 C4_3 H4A_3 108.7 . . ?
N3_3 C4_3 H4A_3 108.7 . . ?
N1_3 C4_3 H4B_3 108.7 . . ?
N3_3 C4_3 H4B_3 108.7 . . ?
H4A_3 C4_3 H4B_3 107.6 . . ?
C6_3 N3_3 C5_3 111.27(12) . . ?
C6_3 N3_3 C4_3 108.81(12) . . ?
C5_3 N3_3 C4_3 111.04(12) . . ?
N3_3 C5_3 P1_3 111.48(10) . . ?
N3_3 C5_3 H5A_3 109.3 . . ?
P1_3 C5_3 H5A_3 109.3 . . ?
N3_3 C5_3 H5B_3 109.3 . . ?
P1_3 C5_3 H5B_3 109.3 . . ?
H5A_3 C5_3 H5B_3 108.0 . . ?
N1_3 C1_3 N2_3 113.97(12) . . ?
N1_3 C1_3 H1A_3 108.8 . . ?
N2_3 C1_3 H1A_3 108.8 . . ?
N1_3 C1_3 H1B_3 108.8 . . ?
N2_3 C1_3 H1B_3 108.8 . . ?
H1A_3 C1_3 H1B_3 107.7 . . ?
C2_5 N1_5 C1_5 110.59(16) . . ?
C2_5 N1_5 C4_5 110.60(14) . . ?
C1_5 N1_5 C4_5 108.85(16) . . ?
C3_5 P1_5 C2_5 99.12(9) . . ?
C3_5 P1_5 C5_5 98.28(8) . . ?
C2_5 P1_5 C5_5 97.89(8) . . ?
C3_5 P1_5 Pd_1 117.06(7) . . ?
C2_5 P1_5 Pd_1 116.72(6) . . ?
C5_5 P1_5 Pd_1 123.28(5) . . ?
C1_5 N2_5 C3_5 111.25(15) . . ?
C1_5 N2_5 C6_5 108.71(18) . . ?
C3_5 N2_5 C6_5 111.05(17) . . ?
N2_5 C3_5 P1_5 111.41(12) . . ?
N2_5 C3_5 H3A_5 109.3 . . ?
P1_5 C3_5 H3A_5 109.3 . . ?
N2_5 C3_5 H3B_5 109.3 . . ?
P1_5 C3_5 H3B_5 109.3 . . ?
H3A_5 C3_5 H3B_5 108.0 . . ?
N1_5 C2_5 P1_5 112.05(11) . . ?
N1_5 C2_5 H2A_5 109.2 . . ?
P1_5 C2_5 H2A_5 109.2 . . ?
N1_5 C2_5 H2B_5 109.2 . . ?
P1_5 C2_5 H2B_5 109.2 . . ?
H2A_5 C2_5 H2B_5 107.9 . . ?
N3_5 C6_5 N2_5 114.08(14) . . ?
N3_5 C6_5 H6A_5 108.7 . . ?
N2_5 C6_5 H6A_5 108.7 . . ?
N3_5 C6_5 H6B_5 108.7 . . ?
N2_5 C6_5 H6B_5 108.7 . . ?
H6A_5 C6_5 H6B_5 107.6 . . ?
N3_5 C4_5 N1_5 114.04(15) . . ?
N3_5 C4_5 H4A_5 108.7 . . ?
N1_5 C4_5 H4A_5 108.7 . . ?
N3_5 C4_5 H4B_5 108.7 . . ?
N1_5 C4_5 H4B_5 108.7 . . ?
H4A_5 C4_5 H4B_5 107.6 . . ?
C6_5 N3_5 C4_5 108.79(15) . . ?
C6_5 N3_5 C5_5 111.42(14) . . ?
C4_5 N3_5 C5_5 111.42(12) . . ?
N3_5 C5_5 P1_5 111.36(10) . . ?
N3_5 C5_5 H5A_5 109.4 . . ?
P1_5 C5_5 H5A_5 109.4 . . ?
N3_5 C5_5 H5B_5 109.4 . . ?
P1_5 C5_5 H5B_5 109.4 . . ?
H5A_5 C5_5 H5B_5 108.0 . . ?
N2_5 C1_5 N1_5 114.82(15) . . ?
N2_5 C1_5 H1A_5 108.6 . . ?
N1_5 C1_5 H1A_5 108.6 . . ?
N2_5 C1_5 H1B_5 108.6 . . ?
N1_5 C1_5 H1B_5 108.6 . . ?
H1A_5 C1_5 H1B_5 107.5 . . ?
C6_4 C1_4 C2_4 118.18(13) . . ?
C6_4 C1_4 H1_4 120.9 . . ?
C2_4 C1_4 H1_4 120.9 . . ?
C1_4 C2_4 C3_4 121.68(13) . . ?
C1_4 C2_4 H2_4 119.2 . . ?
C3_4 C2_4 H2_4 119.2 . . ?
C4_4 C3_4 C2_4 117.95(12) . . ?
C4_4 C3_4 Pd_1 121.70(10) . . ?
C2_4 C3_4 Pd_1 120.28(10) . . ?
C5_4 C4_4 C3_4 121.65(13) . . ?
C5_4 C4_4 H4_4 119.2 . . ?
C3_4 C4_4 H4_4 119.2 . . ?
C6_4 C5_4 C4_4 117.99(12) . . ?
C6_4 C5_4 H5_4 121.0 . . ?
C4_4 C5_4 H5_4 121.0 . . ?
C1_4 C6_4 C5_4 122.52(13) . . ?
C1_4 C6_4 N1_4 118.98(12) . . ?
C5_4 C6_4 N1_4 118.51(12) . . ?
O2_4 N1_4 O1_4 122.71(14) . . ?
O2_4 N1_4 C6_4 118.89(13) . . ?
O1_4 N1_4 C6_4 118.39(13) . . ?

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
C6_3 N2_3 C3_3 P1_3 -60.64(14) . . . . ?
C1_3 N2_3 C3_3 P1_3 60.55(13) . . . . ?
C2_3 P1_3 C3_3 N2_3 -50.13(11) . . . . ?
C5_3 P1_3 C3_3 N2_3 50.28(11) . . . . ?
Pd_1 P1_3 C3_3 N2_3 177.52(8) . . . . ?
C4_3 N1_3 C2_3 P1_3 60.30(14) . . . . ?
C1_3 N1_3 C2_3 P1_3 -61.23(14) . . . . ?
C5_3 P1_3 C2_3 N1_3 -49.02(11) . . . . ?
C3_3 P1_3 C2_3 N1_3 50.36(11) . . . . ?
Pd_1 P1_3 C2_3 N1_3 -176.61(8) . . . . ?
C3_3 N2_3 C6_3 N3_3 67.22(16) . . . . ?
C1_3 N2_3 C6_3 N3_3 -55.74(16) . . . . ?
C1_3 N1_3 C4_3 N3_3 54.14(16) . . . . ?
C2_3 N1_3 C4_3 N3_3 -68.81(16) . . . . ?
N2_3 C6_3 N3_3 C5_3 -67.62(17) . . . . ?
N2_3 C6_3 N3_3 C4_3 55.04(16) . . . . ?
N1_3 C4_3 N3_3 C6_3 -54.06(16) . . . . ?
N1_3 C4_3 N3_3 C5_3 68.74(15) . . . . ?
C6_3 N3_3 C5_3 P1_3 61.48(14) . . . . ?
C4_3 N3_3 C5_3 P1_3 -59.88(14) . . . . ?
C2_3 P1_3 C5_3 N3_3 48.83(12) . . . . ?
C3_3 P1_3 C5_3 N3_3 -50.80(12) . . . . ?
Pd_1 P1_3 C5_3 N3_3 178.81(8) . . . . ?
C4_3 N1_3 C1_3 N2_3 -54.96(16) . . . . ?
C2_3 N1_3 C1_3 N2_3 67.68(16) . . . . ?
C6_3 N2_3 C1_3 N1_3 55.67(16) . . . . ?
C3_3 N2_3 C1_3 N1_3 -67.42(16) . . . . ?
C1_5 N2_5 C3_5 P1_5 59.95(19) . . . . ?
C6_5 N2_5 C3_5 P1_5 -61.29(19) . . . . ?
C2_5 P1_5 C3_5 N2_5 -48.70(15) . . . . ?
C5_5 P1_5 C3_5 N2_5 50.73(15) . . . . ?
Pd_1 P1_5 C3_5 N2_5 -175.09(11) . . . . ?
C1_5 N1_5 C2_5 P1_5 -59.44(18) . . . . ?
C4_5 N1_5 C2_5 P1_5 61.22(18) . . . . ?
C3_5 P1_5 C2_5 N1_5 48.95(15) . . . . ?
C5_5 P1_5 C2_5 N1_5 -50.81(14) . . . . ?
Pd_1 P1_5 C2_5 N1_5 175.57(11) . . . . ?
C1_5 N2_5 C6_5 N3_5 -54.9(2) . . . . ?
C3_5 N2_5 C6_5 N3_5 67.9(2) . . . . ?
C2_5 N1_5 C4_5 N3_5 -67.7(2) . . . . ?
C1_5 N1_5 C4_5 N3_5 54.02(19) . . . . ?
N2_5 C6_5 N3_5 C4_5 55.6(2) . . . . ?
N2_5 C6_5 N3_5 C5_5 -67.6(2) . . . . ?
N1_5 C4_5 N3_5 C6_5 -55.19(18) . . . . ?
N1_5 C4_5 N3_5 C5_5 68.03(18) . . . . ?
C6_5 N3_5 C5_5 P1_5 60.65(16) . . . . ?
C4_5 N3_5 C5_5 P1_5 -61.06(15) . . . . ?
C3_5 P1_5 C5_5 N3_5 -50.26(13) . . . . ?
C2_5 P1_5 C5_5 N3_5 50.22(12) . . . . ?
Pd_1 P1_5 C5_5 N3_5 179.55(8) . . . . ?
C3_5 N2_5 C1_5 N1_5 -68.6(2) . . . . ?
C6_5 N2_5 C1_5 N1_5 54.0(2) . . . . ?
C2_5 N1_5 C1_5 N2_5 68.0(2) . . . . ?
C4_5 N1_5 C1_5 N2_5 -53.7(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.8(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.8(2) . . . . ?
C1_4 C2_4 C3_4 Pd_1 -176.24(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.7(2) . . . . ?
Pd_1 C3_4 C4_4 C5_4 175.25(11) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.0(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.6(2) . . . . ?
C2_4 C1_4 C6_4 N1_4 178.32(13) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.7(2) . . . . ?
C4_4 C5_4 C6_4 N1_4 -179.22(12) . . . . ?
C1_4 C6_4 N1_4 O2_4 4.1(2) . . . . ?
C5_4 C6_4 N1_4 O2_4 -176.00(15) . . . . ?
C1_4 C6_4 N1_4 O1_4 -176.47(16) . . . . ?
C5_4 C6_4 N1_4 O1_4 3.4(2) . . . . ?

_refine_diff_density_max         1.780
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.159



