# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_GT13RT
_database_code_depnum_ccdc_archive 'CCDC 2324438'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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         'C40 H32 Br Fe N O2 P2 Pd'
_chemical_formula_sum            'C40 H32 Br Fe N O2 P2 Pd'
_chemical_formula_weight         862.76

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'
Fe Fe 0.3202 0.6615 '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'
Br Br 0.0578 1.9657 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.451(4)
_cell_length_b                   9.566(2)
_cell_length_c                   16.916(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.90(3)
_cell_angle_gamma                90
_cell_volume                     3452.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    28962
_cell_measurement_theta_min      0.832
_cell_measurement_theta_max      31.098

_exptl_crystal_description       'Thick Blocks'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1728
_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    1.541
_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      298(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            79620
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.832
_diffrn_reflns_theta_max         31.098
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15216
_reflns_number_gt                9738
_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)+(0.0671P)²+1.1231P] 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         15216
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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 0.74919(2) 0.44996(2) 0.30322(2) 0.03682(6) Uani 1 1 d . . . . .
Br_4 Br 0.81565(2) 0.31264(4) 0.21708(2) 0.05934(10) Uani 1 1 d . . . . .
Fe_2 Fe 0.75956(2) 0.57178(4) 0.55006(2) 0.03928(9) Uani 1 1 d . . . . .
P1_2 P 0.67908(3) 0.57688(7) 0.36605(4) 0.03586(12) Uani 1 1 d . . . . .
C1_2 C 0.68319(11) 0.5507(3) 0.47215(15) 0.0391(5) Uani 1 1 d . . . . .
C2_2 C 0.69841(13) 0.4198(3) 0.50997(19) 0.0474(6) Uani 1 1 d . . . . .
H2_2 H 0.707935 0.337325 0.484651 0.057 Uiso 1 1 calc R U . . .
C3_2 C 0.69646(14) 0.4377(4) 0.5933(2) 0.0595(9) Uani 1 1 d . . . . .
H3_2 H 0.705272 0.369629 0.632125 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.67884(15) 0.5764(5) 0.60636(19) 0.0640(10) Uani 1 1 d . . . . .
H4_2 H 0.673442 0.615425 0.655545 0.077 Uiso 1 1 calc R U . . .
C5_2 C 0.67061(14) 0.6474(4) 0.53244(17) 0.0512(7) Uani 1 1 d . . . . .
H5_2 H 0.659063 0.740546 0.524737 0.061 Uiso 1 1 calc R U . . .
C11_2 C 0.59576(12) 0.5489(3) 0.33636(16) 0.0406(5) Uani 1 1 d . . . . .
C12_2 C 0.56763(13) 0.6029(3) 0.26545(17) 0.0463(6) Uani 1 1 d . . . . .
H12_2 H 0.589744 0.664222 0.236034 0.056 Uiso 1 1 calc R U . . .
C13_2 C 0.50689(15) 0.5662(3) 0.2383(2) 0.0553(7) Uani 1 1 d . . . . .
H13_2 H 0.488375 0.601864 0.190349 0.066 Uiso 1 1 calc R U . . .
C14_2 C 0.47361(15) 0.4761(4) 0.2824(2) 0.0604(8) Uani 1 1 d . . . . .
H14_2 H 0.433050 0.449842 0.263547 0.073 Uiso 1 1 calc R U . . .
C15_2 C 0.50026(15) 0.4260(4) 0.3535(2) 0.0615(8) Uani 1 1 d . . . . .
H15_2 H 0.477100 0.368601 0.383830 0.074 Uiso 1 1 calc R U . . .
C16_2 C 0.56164(14) 0.4599(3) 0.3809(2) 0.0506(6) Uani 1 1 d . . . . .
H16_2 H 0.579863 0.423469 0.428763 0.061 Uiso 1 1 calc R U . . .
C17_2 C 0.69119(12) 0.7625(3) 0.35181(14) 0.0383(5) Uani 1 1 d . . . . .
C18_2 C 0.64885(13) 0.8621(3) 0.37508(17) 0.0445(5) Uani 1 1 d . . . . .
H18_2 H 0.611941 0.833614 0.394691 0.053 Uiso 1 1 calc R U . . .
C19_2 C 0.66210(16) 1.0030(3) 0.3688(2) 0.0543(7) Uani 1 1 d . . . . .
H19_2 H 0.633734 1.069105 0.383693 0.065 Uiso 1 1 calc R U . . .
C20_2 C 0.71692(17) 1.0462(3) 0.3407(2) 0.0556(7) Uani 1 1 d . . . . .
H20_2 H 0.726012 1.141058 0.338328 0.067 Uiso 1 1 calc R U . . .
C21_2 C 0.75792(16) 0.9505(4) 0.3163(2) 0.0559(7) Uani 1 1 d . . . . .
H21_2 H 0.794448 0.980488 0.296300 0.067 Uiso 1 1 calc R U . . .
C22_2 C 0.74547(14) 0.8086(3) 0.32114(17) 0.0486(6) Uani 1 1 d . . . . .
H22_2 H 0.773467 0.743952 0.303855 0.058 Uiso 1 1 calc R U . . .
P2_2 P 0.84061(3) 0.47365(7) 0.39758(4) 0.03765(13) Uani 1 1 d . . . . .
C6_2 C 0.83769(11) 0.5549(3) 0.49402(15) 0.0389(5) Uani 1 1 d . . . . .
C7_2 C 0.82229(14) 0.6991(3) 0.50371(17) 0.0462(6) Uani 1 1 d . . . . .
H7_2 H 0.813495 0.763299 0.462811 0.055 Uiso 1 1 calc R U . . .
C8_2 C 0.82266(16) 0.7278(4) 0.58600(19) 0.0562(7) Uani 1 1 d . . . . .
H8_2 H 0.813906 0.813313 0.608540 0.067 Uiso 1 1 calc R U . . .
C9_2 C 0.83883(14) 0.6019(4) 0.62767(17) 0.0549(7) Uani 1 1 d . . . . .
H9_2 H 0.842332 0.590866 0.682562 0.066 Uiso 1 1 calc R U . . .
C10_2 C 0.84873(13) 0.4965(4) 0.57198(17) 0.0477(6) Uani 1 1 d . . . . .
H10_2 H 0.860427 0.404685 0.583956 0.057 Uiso 1 1 calc R U . . .
C23_2 C 0.87364(13) 0.3011(3) 0.42254(18) 0.0472(6) Uani 1 1 d . . . . .
C24_2 C 0.84307(15) 0.2121(3) 0.4695(2) 0.0590(8) Uani 1 1 d . . . . .
H24_2 H 0.806902 0.242360 0.490261 0.071 Uiso 1 1 calc R U . . .
C25_2 C 0.8652(2) 0.0777(4) 0.4866(3) 0.0739(11) Uani 1 1 d . . . . .
H25_2 H 0.845294 0.020615 0.520703 0.089 Uiso 1 1 calc R U . . .
C26_2 C 0.9159(2) 0.0304(4) 0.4534(3) 0.0817(13) Uani 1 1 d . . . . .
H26_2 H 0.929323 -0.061278 0.462092 0.098 Uiso 1 1 calc R U . . .
C27_2 C 0.9476(2) 0.1176(5) 0.4069(3) 0.0886(14) Uani 1 1 d . . . . .
H27_2 H 0.983446 0.085568 0.385999 0.106 Uiso 1 1 calc R U . . .
C28_2 C 0.92677(19) 0.2526(4) 0.3908(2) 0.0699(10) Uani 1 1 d . . . . .
H28_2 H 0.948301 0.310612 0.358884 0.084 Uiso 1 1 calc R U . . .
C29_2 C 0.90448(12) 0.5750(3) 0.36249(16) 0.0419(5) Uani 1 1 d . . . . .
C30_2 C 0.95532(13) 0.6148(4) 0.41586(18) 0.0527(7) Uani 1 1 d . . . . .
H30_2 H 0.957125 0.586133 0.468587 0.063 Uiso 1 1 calc R U . . .
C31_2 C 1.00300(15) 0.6960(5) 0.3915(2) 0.0648(9) Uani 1 1 d . . . . .
H31_2 H 1.036861 0.720806 0.427537 0.078 Uiso 1 1 calc R U . . .
C32_2 C 1.00039(17) 0.7400(5) 0.3142(3) 0.0720(10) Uani 1 1 d . . . . .
H32_2 H 1.032719 0.794047 0.297722 0.086 Uiso 1 1 calc R U . . .
C33_2 C 0.95004(17) 0.7046(5) 0.2606(2) 0.0698(10) Uani 1 1 d . . . . .
H33_2 H 0.948111 0.735981 0.208353 0.084 Uiso 1 1 calc R U . . .
C34_2 C 0.90216(14) 0.6220(4) 0.28474(19) 0.0550(7) Uani 1 1 d . . . . .
H34_2 H 0.868324 0.597991 0.248446 0.066 Uiso 1 1 calc R U . . .
C2_3 C 0.67801(16) 0.4910(4) 0.14580(19) 0.0549(7) Uani 1 1 d . . . . .
H2_3 H 0.708953 0.557546 0.140726 0.066 Uiso 1 1 calc R U . . .
C3_3 C 0.67853(12) 0.4177(3) 0.21435(16) 0.0400(5) Uani 1 1 d . . . . .
C4_3 C 0.63254(13) 0.3172(3) 0.22118(17) 0.0441(5) Uani 1 1 d . . . . .
H4_3 H 0.633084 0.265450 0.267797 0.053 Uiso 1 1 calc R U . . .
C1_3 C 0.63148(16) 0.4684(4) 0.08204(19) 0.0569(8) Uani 1 1 d . . . . .
H1_3 H 0.631246 0.519402 0.035187 0.068 Uiso 1 1 calc R U . . .
C5_3 C 0.58575(13) 0.2926(3) 0.15954(17) 0.0457(6) Uani 1 1 d . . . . .
H5_3 H 0.554818 0.226086 0.164731 0.055 Uiso 1 1 calc R U . . .
C6_3 C 0.58631(13) 0.3687(3) 0.09097(17) 0.0473(6) Uani 1 1 d . . . . .
N1_3 N 0.53726(13) 0.3416(3) 0.02616(17) 0.0580(7) Uani 1 1 d . . . . .
O1_3 O 0.49294(13) 0.2681(4) 0.03852(19) 0.0835(9) Uani 1 1 d . . . . .
O2_3 O 0.54263(14) 0.3961(4) -0.03860(15) 0.0836(9) 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_3 2.046(3) . ?
Pd_1 P1_2 2.2791(8) . ?
Pd_1 P2_2 2.4085(10) . ?
Pd_1 Br_4 2.5116(6) . ?
Fe_2 C1_2 2.005(3) . ?
Fe_2 C6_2 2.015(3) . ?
Fe_2 C2_2 2.028(3) . ?
Fe_2 C7_2 2.031(3) . ?
Fe_2 C5_2 2.034(3) . ?
Fe_2 C10_2 2.042(3) . ?
Fe_2 C3_2 2.054(3) . ?
Fe_2 C9_2 2.059(3) . ?
Fe_2 C4_2 2.061(3) . ?
Fe_2 C8_2 2.064(3) . ?
P1_2 C1_2 1.805(3) . ?
P1_2 C17_2 1.814(3) . ?
P1_2 C11_2 1.826(3) . ?
C1_2 C5_2 1.424(4) . ?
C1_2 C2_2 1.429(4) . ?
C2_2 C3_2 1.425(5) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.403(6) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.418(4) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C11_2 C12_2 1.386(4) . ?
C11_2 C16_2 1.393(4) . ?
C12_2 C13_2 1.382(4) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.385(5) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.364(5) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.389(4) . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C22_2 1.394(4) . ?
C17_2 C18_2 1.400(4) . ?
C18_2 C19_2 1.384(4) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.376(5) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.362(5) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.388(4) . ?
C21_2 H21_2 0.9300 . ?
C22_2 H22_2 0.9300 . ?
P2_2 C6_2 1.814(3) . ?
P2_2 C29_2 1.827(3) . ?
P2_2 C23_2 1.828(3) . ?
C6_2 C10_2 1.429(4) . ?
C6_2 C7_2 1.432(4) . ?
C7_2 C8_2 1.418(4) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.420(5) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.411(5) . ?
C9_2 H9_2 0.9300 . ?
C10_2 H10_2 0.9300 . ?
C23_2 C24_2 1.376(5) . ?
C23_2 C28_2 1.388(5) . ?
C24_2 C25_2 1.391(5) . ?
C24_2 H24_2 0.9300 . ?
C25_2 C26_2 1.351(6) . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.374(7) . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.385(6) . ?
C27_2 H27_2 0.9300 . ?
C28_2 H28_2 0.9300 . ?
C29_2 C34_2 1.386(4) . ?
C29_2 C30_2 1.395(4) . ?
C30_2 C31_2 1.381(5) . ?
C30_2 H30_2 0.9300 . ?
C31_2 C32_2 1.370(5) . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.379(5) . ?
C32_2 H32_2 0.9300 . ?
C33_2 C34_2 1.390(5) . ?
C33_2 H33_2 0.9300 . ?
C34_2 H34_2 0.9300 . ?
C2_3 C3_3 1.354(4) . ?
C2_3 C1_3 1.409(4) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.391(4) . ?
C4_3 C5_3 1.391(4) . ?
C4_3 H4_3 0.9300 . ?
C1_3 C6_3 1.379(4) . ?
C1_3 H1_3 0.9300 . ?
C5_3 C6_3 1.371(4) . ?
C5_3 H5_3 0.9300 . ?
C6_3 N1_3 1.462(4) . ?
N1_3 O1_3 1.218(4) . ?
N1_3 O2_3 1.229(4) . ?

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_3 Pd_1 P1_2 87.05(8) . . ?
C3_3 Pd_1 P2_2 173.00(8) . . ?
P1_2 Pd_1 P2_2 99.92(3) . . ?
C3_3 Pd_1 Br_4 85.21(8) . . ?
P1_2 Pd_1 Br_4 172.01(2) . . ?
P2_2 Pd_1 Br_4 87.80(2) . . ?
C1_2 Fe_2 C6_2 110.22(10) . . ?
C1_2 Fe_2 C2_2 41.49(11) . . ?
C6_2 Fe_2 C2_2 109.01(12) . . ?
C1_2 Fe_2 C7_2 109.62(11) . . ?
C6_2 Fe_2 C7_2 41.45(11) . . ?
C2_2 Fe_2 C7_2 137.08(12) . . ?
C1_2 Fe_2 C5_2 41.28(11) . . ?
C6_2 Fe_2 C5_2 140.60(11) . . ?
C2_2 Fe_2 C5_2 68.98(13) . . ?
C7_2 Fe_2 C5_2 112.26(13) . . ?
C1_2 Fe_2 C10_2 140.44(12) . . ?
C6_2 Fe_2 C10_2 41.25(11) . . ?
C2_2 Fe_2 C10_2 111.68(13) . . ?
C7_2 Fe_2 C10_2 68.67(12) . . ?
C5_2 Fe_2 C10_2 177.98(12) . . ?
C1_2 Fe_2 C3_2 69.34(12) . . ?
C6_2 Fe_2 C3_2 136.73(14) . . ?
C2_2 Fe_2 C3_2 40.87(13) . . ?
C7_2 Fe_2 C3_2 177.75(14) . . ?
C5_2 Fe_2 C3_2 68.39(14) . . ?
C10_2 Fe_2 C3_2 110.76(13) . . ?
C1_2 Fe_2 C9_2 177.40(13) . . ?
C6_2 Fe_2 C9_2 68.83(11) . . ?
C2_2 Fe_2 C9_2 141.00(14) . . ?
C7_2 Fe_2 C9_2 68.01(13) . . ?
C5_2 Fe_2 C9_2 138.11(13) . . ?
C10_2 Fe_2 C9_2 40.25(13) . . ?
C3_2 Fe_2 C9_2 113.07(13) . . ?
C1_2 Fe_2 C4_2 68.73(12) . . ?
C6_2 Fe_2 C4_2 176.56(15) . . ?
C2_2 Fe_2 C4_2 67.95(15) . . ?
C7_2 Fe_2 C4_2 141.91(16) . . ?
C5_2 Fe_2 C4_2 40.52(13) . . ?
C10_2 Fe_2 C4_2 137.70(13) . . ?
C3_2 Fe_2 C4_2 39.88(16) . . ?
C9_2 Fe_2 C4_2 112.36(13) . . ?
C1_2 Fe_2 C8_2 137.18(13) . . ?
C6_2 Fe_2 C8_2 69.19(12) . . ?
C2_2 Fe_2 C8_2 177.58(13) . . ?
C7_2 Fe_2 C8_2 40.51(12) . . ?
C5_2 Fe_2 C8_2 111.27(15) . . ?
C10_2 Fe_2 C8_2 68.15(14) . . ?
C3_2 Fe_2 C8_2 141.54(14) . . ?
C9_2 Fe_2 C8_2 40.29(15) . . ?
C4_2 Fe_2 C8_2 113.90(15) . . ?
C1_2 P1_2 C17_2 105.96(12) . . ?
C1_2 P1_2 C11_2 101.51(13) . . ?
C17_2 P1_2 C11_2 104.87(12) . . ?
C1_2 P1_2 Pd_1 114.99(9) . . ?
C17_2 P1_2 Pd_1 110.44(9) . . ?
C11_2 P1_2 Pd_1 117.88(9) . . ?
C5_2 C1_2 C2_2 107.5(3) . . ?
C5_2 C1_2 P1_2 128.9(2) . . ?
C2_2 C1_2 P1_2 123.5(2) . . ?
C5_2 C1_2 Fe_2 70.47(16) . . ?
C2_2 C1_2 Fe_2 70.13(16) . . ?
P1_2 C1_2 Fe_2 126.35(14) . . ?
C3_2 C2_2 C1_2 108.0(3) . . ?
C3_2 C2_2 Fe_2 70.53(18) . . ?
C1_2 C2_2 Fe_2 68.38(16) . . ?
C3_2 C2_2 H2_2 126.0 . . ?
C1_2 C2_2 H2_2 126.0 . . ?
Fe_2 C2_2 H2_2 126.7 . . ?
C4_2 C3_2 C2_2 107.8(3) . . ?
C4_2 C3_2 Fe_2 70.33(19) . . ?
C2_2 C3_2 Fe_2 68.60(16) . . ?
C4_2 C3_2 H3_2 126.1 . . ?
C2_2 C3_2 H3_2 126.1 . . ?
Fe_2 C3_2 H3_2 126.5 . . ?
C3_2 C4_2 C5_2 109.0(3) . . ?
C3_2 C4_2 Fe_2 69.79(18) . . ?
C5_2 C4_2 Fe_2 68.73(17) . . ?
C3_2 C4_2 H4_2 125.5 . . ?
C5_2 C4_2 H4_2 125.5 . . ?
Fe_2 C4_2 H4_2 127.6 . . ?
C4_2 C5_2 C1_2 107.7(3) . . ?
C4_2 C5_2 Fe_2 70.75(18) . . ?
C1_2 C5_2 Fe_2 68.26(15) . . ?
C4_2 C5_2 H5_2 126.1 . . ?
C1_2 C5_2 H5_2 126.1 . . ?
Fe_2 C5_2 H5_2 126.4 . . ?
C12_2 C11_2 C16_2 119.3(3) . . ?
C12_2 C11_2 P1_2 120.7(2) . . ?
C16_2 C11_2 P1_2 119.6(2) . . ?
C13_2 C12_2 C11_2 120.3(3) . . ?
C13_2 C12_2 H12_2 119.8 . . ?
C11_2 C12_2 H12_2 119.8 . . ?
C12_2 C13_2 C14_2 120.0(3) . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C13_2 120.1(3) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C16_2 120.6(3) . . ?
C14_2 C15_2 H15_2 119.7 . . ?
C16_2 C15_2 H15_2 119.7 . . ?
C15_2 C16_2 C11_2 119.6(3) . . ?
C15_2 C16_2 H16_2 120.2 . . ?
C11_2 C16_2 H16_2 120.2 . . ?
C22_2 C17_2 C18_2 118.7(3) . . ?
C22_2 C17_2 P1_2 119.7(2) . . ?
C18_2 C17_2 P1_2 121.5(2) . . ?
C19_2 C18_2 C17_2 119.8(3) . . ?
C19_2 C18_2 H18_2 120.1 . . ?
C17_2 C18_2 H18_2 120.1 . . ?
C20_2 C19_2 C18_2 120.5(3) . . ?
C20_2 C19_2 H19_2 119.7 . . ?
C18_2 C19_2 H19_2 119.7 . . ?
C21_2 C20_2 C19_2 120.3(3) . . ?
C21_2 C20_2 H20_2 119.9 . . ?
C19_2 C20_2 H20_2 119.9 . . ?
C20_2 C21_2 C22_2 120.3(3) . . ?
C20_2 C21_2 H21_2 119.8 . . ?
C22_2 C21_2 H21_2 119.8 . . ?
C21_2 C22_2 C17_2 120.3(3) . . ?
C21_2 C22_2 H22_2 119.8 . . ?
C17_2 C22_2 H22_2 119.8 . . ?
C6_2 P2_2 C29_2 99.27(12) . . ?
C6_2 P2_2 C23_2 103.14(13) . . ?
C29_2 P2_2 C23_2 105.57(13) . . ?
C6_2 P2_2 Pd_1 122.37(9) . . ?
C29_2 P2_2 Pd_1 114.92(9) . . ?
C23_2 P2_2 Pd_1 109.75(10) . . ?
C10_2 C6_2 C7_2 106.8(2) . . ?
C10_2 C6_2 P2_2 130.2(2) . . ?
C7_2 C6_2 P2_2 123.0(2) . . ?
C10_2 C6_2 Fe_2 70.38(16) . . ?
C7_2 C6_2 Fe_2 69.87(15) . . ?
P2_2 C6_2 Fe_2 124.39(13) . . ?
C8_2 C7_2 C6_2 108.7(3) . . ?
C8_2 C7_2 Fe_2 70.99(17) . . ?
C6_2 C7_2 Fe_2 68.67(15) . . ?
C8_2 C7_2 H7_2 125.6 . . ?
C6_2 C7_2 H7_2 125.6 . . ?
Fe_2 C7_2 H7_2 126.3 . . ?
C7_2 C8_2 C9_2 107.4(3) . . ?
C7_2 C8_2 Fe_2 68.50(17) . . ?
C9_2 C8_2 Fe_2 69.67(18) . . ?
C7_2 C8_2 H8_2 126.3 . . ?
C9_2 C8_2 H8_2 126.3 . . ?
Fe_2 C8_2 H8_2 127.1 . . ?
C10_2 C9_2 C8_2 108.7(3) . . ?
C10_2 C9_2 Fe_2 69.21(16) . . ?
C8_2 C9_2 Fe_2 70.04(18) . . ?
C10_2 C9_2 H9_2 125.7 . . ?
C8_2 C9_2 H9_2 125.7 . . ?
Fe_2 C9_2 H9_2 126.7 . . ?
C9_2 C10_2 C6_2 108.3(3) . . ?
C9_2 C10_2 Fe_2 70.53(18) . . ?
C6_2 C10_2 Fe_2 68.37(15) . . ?
C9_2 C10_2 H10_2 125.8 . . ?
C6_2 C10_2 H10_2 125.8 . . ?
Fe_2 C10_2 H10_2 126.8 . . ?
C24_2 C23_2 C28_2 118.3(3) . . ?
C24_2 C23_2 P2_2 119.7(2) . . ?
C28_2 C23_2 P2_2 121.8(3) . . ?
C23_2 C24_2 C25_2 121.3(4) . . ?
C23_2 C24_2 H24_2 119.4 . . ?
C25_2 C24_2 H24_2 119.4 . . ?
C26_2 C25_2 C24_2 119.7(4) . . ?
C26_2 C25_2 H25_2 120.1 . . ?
C24_2 C25_2 H25_2 120.1 . . ?
C25_2 C26_2 C27_2 120.1(4) . . ?
C25_2 C26_2 H26_2 119.9 . . ?
C27_2 C26_2 H26_2 119.9 . . ?
C26_2 C27_2 C28_2 120.6(4) . . ?
C26_2 C27_2 H27_2 119.7 . . ?
C28_2 C27_2 H27_2 119.7 . . ?
C27_2 C28_2 C23_2 119.8(4) . . ?
C27_2 C28_2 H28_2 120.1 . . ?
C23_2 C28_2 H28_2 120.1 . . ?
C34_2 C29_2 C30_2 118.4(3) . . ?
C34_2 C29_2 P2_2 121.7(2) . . ?
C30_2 C29_2 P2_2 119.8(2) . . ?
C31_2 C30_2 C29_2 120.9(3) . . ?
C31_2 C30_2 H30_2 119.5 . . ?
C29_2 C30_2 H30_2 119.5 . . ?
C32_2 C31_2 C30_2 120.0(3) . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C30_2 C31_2 H31_2 120.0 . . ?
C31_2 C32_2 C33_2 120.3(3) . . ?
C31_2 C32_2 H32_2 119.9 . . ?
C33_2 C32_2 H32_2 119.9 . . ?
C32_2 C33_2 C34_2 119.9(3) . . ?
C32_2 C33_2 H33_2 120.0 . . ?
C34_2 C33_2 H33_2 120.0 . . ?
C29_2 C34_2 C33_2 120.5(3) . . ?
C29_2 C34_2 H34_2 119.7 . . ?
C33_2 C34_2 H34_2 119.7 . . ?
C3_3 C2_3 C1_3 121.3(3) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C2_3 C3_3 C4_3 119.1(3) . . ?
C2_3 C3_3 Pd_1 119.4(2) . . ?
C4_3 C3_3 Pd_1 121.4(2) . . ?
C5_3 C4_3 C3_3 121.2(3) . . ?
C5_3 C4_3 H4_3 119.4 . . ?
C3_3 C4_3 H4_3 119.4 . . ?
C6_3 C1_3 C2_3 118.2(3) . . ?
C6_3 C1_3 H1_3 120.9 . . ?
C2_3 C1_3 H1_3 120.9 . . ?
C6_3 C5_3 C4_3 118.4(3) . . ?
C6_3 C5_3 H5_3 120.8 . . ?
C4_3 C5_3 H5_3 120.8 . . ?
C5_3 C6_3 C1_3 121.8(3) . . ?
C5_3 C6_3 N1_3 118.2(3) . . ?
C1_3 C6_3 N1_3 120.0(3) . . ?
O1_3 N1_3 O2_3 123.0(3) . . ?
O1_3 N1_3 C6_3 119.2(3) . . ?
O2_3 N1_3 C6_3 117.8(3) . . ?

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
C17_2 P1_2 C1_2 C5_2 25.7(3) . . . . ?
C11_2 P1_2 C1_2 C5_2 -83.6(3) . . . . ?
Pd_1 P1_2 C1_2 C5_2 148.0(2) . . . . ?
C17_2 P1_2 C1_2 C2_2 -156.7(2) . . . . ?
C11_2 P1_2 C1_2 C2_2 94.0(2) . . . . ?
Pd_1 P1_2 C1_2 C2_2 -34.4(2) . . . . ?
C17_2 P1_2 C1_2 Fe_2 -67.78(19) . . . . ?
C11_2 P1_2 C1_2 Fe_2 -177.08(16) . . . . ?
Pd_1 P1_2 C1_2 Fe_2 54.50(19) . . . . ?
C5_2 C1_2 C2_2 C3_2 -1.3(3) . . . . ?
P1_2 C1_2 C2_2 C3_2 -179.3(2) . . . . ?
Fe_2 C1_2 C2_2 C3_2 59.6(2) . . . . ?
C5_2 C1_2 C2_2 Fe_2 -60.88(19) . . . . ?
P1_2 C1_2 C2_2 Fe_2 121.1(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.4(3) . . . . ?
Fe_2 C2_2 C3_2 C4_2 59.7(2) . . . . ?
C1_2 C2_2 C3_2 Fe_2 -58.28(19) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(4) . . . . ?
Fe_2 C3_2 C4_2 C5_2 57.6(2) . . . . ?
C2_2 C3_2 C4_2 Fe_2 -58.6(2) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.2(4) . . . . ?
Fe_2 C4_2 C5_2 C1_2 58.4(2) . . . . ?
C3_2 C4_2 C5_2 Fe_2 -58.2(2) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.7(3) . . . . ?
P1_2 C1_2 C5_2 C4_2 178.5(2) . . . . ?
Fe_2 C1_2 C5_2 C4_2 -60.0(2) . . . . ?
C2_2 C1_2 C5_2 Fe_2 60.66(18) . . . . ?
P1_2 C1_2 C5_2 Fe_2 -121.5(2) . . . . ?
C1_2 P1_2 C11_2 C12_2 158.2(2) . . . . ?
C17_2 P1_2 C11_2 C12_2 48.1(3) . . . . ?
Pd_1 P1_2 C11_2 C12_2 -75.2(2) . . . . ?
C1_2 P1_2 C11_2 C16_2 -28.7(3) . . . . ?
C17_2 P1_2 C11_2 C16_2 -138.9(2) . . . . ?
Pd_1 P1_2 C11_2 C16_2 97.8(2) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.6(4) . . . . ?
P1_2 C11_2 C12_2 C13_2 171.4(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.7(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.4(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.6(6) . . . . ?
C14_2 C15_2 C16_2 C11_2 1.6(5) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.4(5) . . . . ?
P1_2 C11_2 C16_2 C15_2 -172.7(3) . . . . ?
C1_2 P1_2 C17_2 C22_2 112.6(2) . . . . ?
C11_2 P1_2 C17_2 C22_2 -140.6(2) . . . . ?
Pd_1 P1_2 C17_2 C22_2 -12.6(2) . . . . ?
C1_2 P1_2 C17_2 C18_2 -63.8(2) . . . . ?
C11_2 P1_2 C17_2 C18_2 43.1(2) . . . . ?
Pd_1 P1_2 C17_2 C18_2 171.06(19) . . . . ?
C22_2 C17_2 C18_2 C19_2 -1.3(4) . . . . ?
P1_2 C17_2 C18_2 C19_2 175.1(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.7(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 2.1(5) . . . . ?
C19_2 C20_2 C21_2 C22_2 -1.4(5) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.7(5) . . . . ?
C18_2 C17_2 C22_2 C21_2 2.0(4) . . . . ?
P1_2 C17_2 C22_2 C21_2 -174.5(2) . . . . ?
C29_2 P2_2 C6_2 C10_2 -117.2(3) . . . . ?
C23_2 P2_2 C6_2 C10_2 -8.7(3) . . . . ?
Pd_1 P2_2 C6_2 C10_2 115.3(2) . . . . ?
C29_2 P2_2 C6_2 C7_2 63.2(2) . . . . ?
C23_2 P2_2 C6_2 C7_2 171.7(2) . . . . ?
Pd_1 P2_2 C6_2 C7_2 -64.3(2) . . . . ?
C29_2 P2_2 C6_2 Fe_2 150.24(16) . . . . ?
C23_2 P2_2 C6_2 Fe_2 -101.26(18) . . . . ?
Pd_1 P2_2 C6_2 Fe_2 22.7(2) . . . . ?
C10_2 C6_2 C7_2 C8_2 -1.1(3) . . . . ?
P2_2 C6_2 C7_2 C8_2 178.5(2) . . . . ?
Fe_2 C6_2 C7_2 C8_2 59.9(2) . . . . ?
C10_2 C6_2 C7_2 Fe_2 -61.04(18) . . . . ?
P2_2 C6_2 C7_2 Fe_2 118.63(19) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.5(3) . . . . ?
Fe_2 C7_2 C8_2 C9_2 59.0(2) . . . . ?
C6_2 C7_2 C8_2 Fe_2 -58.5(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.3(4) . . . . ?
Fe_2 C8_2 C9_2 C10_2 58.6(2) . . . . ?
C7_2 C8_2 C9_2 Fe_2 -58.3(2) . . . . ?
C8_2 C9_2 C10_2 C6_2 -1.0(3) . . . . ?
Fe_2 C9_2 C10_2 C6_2 58.06(19) . . . . ?
C8_2 C9_2 C10_2 Fe_2 -59.1(2) . . . . ?
C7_2 C6_2 C10_2 C9_2 1.3(3) . . . . ?
P2_2 C6_2 C10_2 C9_2 -178.3(2) . . . . ?
Fe_2 C6_2 C10_2 C9_2 -59.4(2) . . . . ?
C7_2 C6_2 C10_2 Fe_2 60.71(18) . . . . ?
P2_2 C6_2 C10_2 Fe_2 -118.9(2) . . . . ?
C6_2 P2_2 C23_2 C24_2 59.5(3) . . . . ?
C29_2 P2_2 C23_2 C24_2 163.2(3) . . . . ?
Pd_1 P2_2 C23_2 C24_2 -72.4(3) . . . . ?
C6_2 P2_2 C23_2 C28_2 -125.1(3) . . . . ?
C29_2 P2_2 C23_2 C28_2 -21.4(3) . . . . ?
Pd_1 P2_2 C23_2 C28_2 102.9(3) . . . . ?
C28_2 C23_2 C24_2 C25_2 1.4(5) . . . . ?
P2_2 C23_2 C24_2 C25_2 176.9(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 -3.4(6) . . . . ?
C24_2 C25_2 C26_2 C27_2 3.9(7) . . . . ?
C25_2 C26_2 C27_2 C28_2 -2.6(8) . . . . ?
C26_2 C27_2 C28_2 C23_2 0.6(7) . . . . ?
C24_2 C23_2 C28_2 C27_2 0.0(6) . . . . ?
P2_2 C23_2 C28_2 C27_2 -175.4(4) . . . . ?
C6_2 P2_2 C29_2 C34_2 -138.5(3) . . . . ?
C23_2 P2_2 C29_2 C34_2 115.0(3) . . . . ?
Pd_1 P2_2 C29_2 C34_2 -6.1(3) . . . . ?
C6_2 P2_2 C29_2 C30_2 37.2(3) . . . . ?
C23_2 P2_2 C29_2 C30_2 -69.3(3) . . . . ?
Pd_1 P2_2 C29_2 C30_2 169.6(2) . . . . ?
C34_2 C29_2 C30_2 C31_2 -1.6(5) . . . . ?
P2_2 C29_2 C30_2 C31_2 -177.5(3) . . . . ?
C29_2 C30_2 C31_2 C32_2 0.8(6) . . . . ?
C30_2 C31_2 C32_2 C33_2 0.6(7) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1.0(7) . . . . ?
C30_2 C29_2 C34_2 C33_2 1.1(5) . . . . ?
P2_2 C29_2 C34_2 C33_2 176.9(3) . . . . ?
C32_2 C33_2 C34_2 C29_2 0.2(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.8(5) . . . . ?
C1_3 C2_3 C3_3 Pd_1 177.7(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(4) . . . . ?
Pd_1 C3_3 C4_3 C5_3 -177.9(2) . . . . ?
C3_3 C2_3 C1_3 C6_3 -0.3(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.8(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.4(5) . . . . ?
C4_3 C5_3 C6_3 N1_3 179.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1(5) . . . . ?
C2_3 C1_3 C6_3 N1_3 -179.8(3) . . . . ?
C5_3 C6_3 N1_3 O1_3 10.3(5) . . . . ?
C1_3 C6_3 N1_3 O1_3 -169.8(4) . . . . ?
C5_3 C6_3 N1_3 O2_3 -170.5(3) . . . . ?
C1_3 C6_3 N1_3 O2_3 9.4(5) . . . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_GT15
_database_code_depnum_ccdc_archive 'CCDC 2324439'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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 H19 Cl N2 O2 Pd S'
_chemical_formula_sum            'C19 H19 Cl N2 O2 Pd S'
_chemical_formula_weight         481.27

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'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0994 0.0945 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.656(2)
_cell_length_b                   15.118(3)
_cell_length_c                   11.730(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.77(3)
_cell_angle_gamma                90
_cell_volume                     1880.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74793
_cell_measurement_theta_min      1.675
_cell_measurement_theta_max      31.070

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             968
_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    0.857
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.983
_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            43969
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         31.070
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8214
_reflns_number_gt                7978
_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 and Ufactors=1.5Ueq for methyl groups. 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)+(0.0328P)²+1.0346P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0105(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8214
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.51516(2) 0.40862(2) 0.67977(2) 0.01477(3) Uani 1 1 d . . . . .
Cl_3 Cl 0.36716(2) 0.46607(2) 0.79440(2) 0.02184(5) Uani 1 1 d . . . . .
S_2 S 0.65860(2) 0.35082(2) 0.56926(2) 0.01643(5) Uani 1 1 d . . . . .
N1_2 N 0.67630(8) 0.45675(6) 0.78501(8) 0.01666(14) Uani 1 1 d . . . . .
C6_2 C 0.78989(9) 0.45046(7) 0.73961(9) 0.01697(16) Uani 1 1 d . . . . .
C8_2 C 0.90682(11) 0.40293(8) 0.58391(12) 0.0234(2) Uani 1 1 d . . . . .
H8_2 H 0.909736 0.373723 0.512524 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.89991(10) 0.49265(7) 0.79259(10) 0.01946(17) Uani 1 1 d . . . . .
C9_2 C 1.01634(11) 0.44557(8) 0.63669(13) 0.0260(2) Uani 1 1 d . . . . .
H9_2 H 1.092379 0.444177 0.600818 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.79641(10) 0.40368(7) 0.63559(10) 0.01813(17) Uani 1 1 d . . . . .
C2_2 C 0.67152(10) 0.50034(7) 0.88261(9) 0.01917(17) Uani 1 1 d . . . . .
H2_2 H 0.593058 0.503502 0.914346 0.023 Uiso 1 1 calc R U . . .
C4_2 C 0.89029(11) 0.53916(7) 0.89575(10) 0.02170(19) Uani 1 1 d . . . . .
H4_2 H 0.961994 0.568235 0.933197 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.77698(11) 0.54217(8) 0.94159(10) 0.02188(18) Uani 1 1 d . . . . .
H3_2 H 0.769700 0.571959 1.011935 0.026 Uiso 1 1 calc R U . . .
C10_2 C 1.01302(10) 0.48860(8) 0.73881(12) 0.0242(2) Uani 1 1 d . . . . .
H10_2 H 1.087222 0.516052 0.774046 0.029 Uiso 1 1 calc R U . . .
C14_2 C 0.79573(10) 0.19563(8) 0.55964(10) 0.02193(19) Uani 1 1 d . . . . .
H14A_2 H 0.871597 0.225623 0.594564 0.033 Uiso 1 1 calc R U . . .
H14B_2 H 0.786437 0.206520 0.476866 0.033 Uiso 1 1 calc R U . . .
H14C_2 H 0.803279 0.131890 0.573955 0.033 Uiso 1 1 calc R U . . .
C11_2 C 0.68041(10) 0.23117(7) 0.61184(9) 0.01788(16) Uani 1 1 d . . . . .
C12_2 C 0.69565(14) 0.22179(8) 0.74168(10) 0.0263(2) Uani 1 1 d . . . . .
H12A_2 H 0.703484 0.159045 0.762157 0.040 Uiso 1 1 calc R U . . .
H12B_2 H 0.621690 0.246837 0.773267 0.040 Uiso 1 1 calc R U . . .
H12C_2 H 0.771575 0.253443 0.773235 0.040 Uiso 1 1 calc R U . . .
C13_2 C 0.56160(11) 0.18489(8) 0.55694(12) 0.0246(2) Uani 1 1 d . . . . .
H13A_2 H 0.569343 0.120964 0.569645 0.037 Uiso 1 1 calc R U . . .
H13B_2 H 0.551592 0.196982 0.474445 0.037 Uiso 1 1 calc R U . . .
H13C_2 H 0.487795 0.207077 0.591580 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.18713(10) 0.27092(7) 0.54100(9) 0.01850(16) Uani 1 1 d . . . . .
H1_4 H 0.127503 0.232001 0.569296 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.28380(10) 0.30757(7) 0.61431(9) 0.01869(17) Uani 1 1 d . . . . .
H2_4 H 0.288633 0.294809 0.693930 0.022 Uiso 1 1 calc R U . . .
C3_4 C 0.37457(9) 0.36318(7) 0.57278(9) 0.01708(16) Uani 1 1 d . . . . .
C4_4 C 0.36428(10) 0.38266(7) 0.45548(10) 0.01963(17) Uani 1 1 d . . . . .
H4_4 H 0.425132 0.420078 0.426262 0.024 Uiso 1 1 calc R U . . .
C5_4 C 0.26639(10) 0.34816(7) 0.38081(9) 0.01980(17) Uani 1 1 d . . . . .
H5_4 H 0.259130 0.362331 0.301519 0.024 Uiso 1 1 calc R U . . .
C6_4 C 0.17960(9) 0.29246(7) 0.42541(9) 0.01758(16) Uani 1 1 d . . . . .
N1_4 N 0.07548(9) 0.25605(7) 0.34942(8) 0.02081(16) Uani 1 1 d . . . . .
O1_4 O 0.05533(10) 0.28701(8) 0.25286(8) 0.03023(19) Uani 1 1 d . . . . .
O2_4 O 0.01151(10) 0.19647(7) 0.38605(9) 0.0308(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
Pd_1 C3_4 1.9783(11) . ?
Pd_1 N1_2 2.1390(11) . ?
Pd_1 S_2 2.2757(6) . ?
Pd_1 Cl_3 2.3401(6) . ?
S_2 C7_2 1.7806(12) . ?
S_2 C11_2 1.8846(11) . ?
N1_2 C2_2 1.3263(14) . ?
N1_2 C6_2 1.3739(14) . ?
C6_2 C7_2 1.4181(15) . ?
C6_2 C5_2 1.4216(15) . ?
C8_2 C7_2 1.3766(16) . ?
C8_2 C9_2 1.4197(18) . ?
C8_2 H8_2 0.9500 . ?
C5_2 C4_2 1.4122(17) . ?
C5_2 C10_2 1.4168(17) . ?
C9_2 C10_2 1.367(2) . ?
C9_2 H9_2 0.9500 . ?
C2_2 C3_2 1.4090(16) . ?
C2_2 H2_2 0.9500 . ?
C4_2 C3_2 1.3710(18) . ?
C4_2 H4_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C14_2 C11_2 1.5248(16) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C11_2 C12_2 1.5221(16) . ?
C11_2 C13_2 1.5309(16) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C1_4 C6_4 1.3888(15) . ?
C1_4 C2_4 1.3890(15) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.4050(15) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.4006(15) . ?
C4_4 C5_4 1.3942(15) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3913(15) . ?
C5_4 H5_4 0.9500 . ?
C6_4 N1_4 1.4593(14) . ?
N1_4 O1_4 1.2245(14) . ?
N1_4 O2_4 1.2327(14) . ?

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 N1_2 175.59(4) . . ?
C3_4 Pd_1 S_2 90.83(3) . . ?
N1_2 Pd_1 S_2 85.02(3) . . ?
C3_4 Pd_1 Cl_3 88.98(3) . . ?
N1_2 Pd_1 Cl_3 95.19(3) . . ?
S_2 Pd_1 Cl_3 179.193(10) . . ?
C7_2 S_2 C11_2 103.92(5) . . ?
C7_2 S_2 Pd_1 98.65(4) . . ?
C11_2 S_2 Pd_1 106.83(4) . . ?
C2_2 N1_2 C6_2 118.73(9) . . ?
C2_2 N1_2 Pd_1 124.67(8) . . ?
C6_2 N1_2 Pd_1 116.11(7) . . ?
N1_2 C6_2 C7_2 119.30(9) . . ?
N1_2 C6_2 C5_2 121.30(10) . . ?
C7_2 C6_2 C5_2 119.36(10) . . ?
C7_2 C8_2 C9_2 120.39(12) . . ?
C7_2 C8_2 H8_2 119.8 . . ?
C9_2 C8_2 H8_2 119.8 . . ?
C4_2 C5_2 C10_2 122.77(10) . . ?
C4_2 C5_2 C6_2 118.05(10) . . ?
C10_2 C5_2 C6_2 119.15(11) . . ?
C10_2 C9_2 C8_2 120.38(11) . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C8_2 C7_2 C6_2 120.06(10) . . ?
C8_2 C7_2 S_2 120.51(9) . . ?
C6_2 C7_2 S_2 119.36(8) . . ?
N1_2 C2_2 C3_2 123.29(11) . . ?
N1_2 C2_2 H2_2 118.4 . . ?
C3_2 C2_2 H2_2 118.4 . . ?
C3_2 C4_2 C5_2 119.69(10) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C4_2 C3_2 C2_2 118.87(11) . . ?
C4_2 C3_2 H3_2 120.6 . . ?
C2_2 C3_2 H3_2 120.6 . . ?
C9_2 C10_2 C5_2 120.59(11) . . ?
C9_2 C10_2 H10_2 119.7 . . ?
C5_2 C10_2 H10_2 119.7 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C12_2 C11_2 C14_2 111.09(10) . . ?
C12_2 C11_2 C13_2 112.26(10) . . ?
C14_2 C11_2 C13_2 109.62(9) . . ?
C12_2 C11_2 S_2 110.65(8) . . ?
C14_2 C11_2 S_2 108.35(8) . . ?
C13_2 C11_2 S_2 104.63(7) . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C6_4 C1_4 C2_4 118.51(10) . . ?
C6_4 C1_4 H1_4 120.7 . . ?
C2_4 C1_4 H1_4 120.7 . . ?
C1_4 C2_4 C3_4 121.17(10) . . ?
C1_4 C2_4 H2_4 119.4 . . ?
C3_4 C2_4 H2_4 119.4 . . ?
C4_4 C3_4 C2_4 118.54(9) . . ?
C4_4 C3_4 Pd_1 121.98(8) . . ?
C2_4 C3_4 Pd_1 119.45(8) . . ?
C5_4 C4_4 C3_4 121.21(10) . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C6_4 C5_4 C4_4 118.29(10) . . ?
C6_4 C5_4 H5_4 120.9 . . ?
C4_4 C5_4 H5_4 120.9 . . ?
C1_4 C6_4 C5_4 122.25(10) . . ?
C1_4 C6_4 N1_4 118.28(10) . . ?
C5_4 C6_4 N1_4 119.47(10) . . ?
O1_4 N1_4 O2_4 123.38(10) . . ?
O1_4 N1_4 C6_4 118.21(10) . . ?
O2_4 N1_4 C6_4 118.41(10) . . ?

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
C2_2 N1_2 C6_2 C7_2 179.70(10) . . . . ?
Pd_1 N1_2 C6_2 C7_2 -7.85(12) . . . . ?
C2_2 N1_2 C6_2 C5_2 -2.66(15) . . . . ?
Pd_1 N1_2 C6_2 C5_2 169.79(8) . . . . ?
N1_2 C6_2 C5_2 C4_2 1.99(15) . . . . ?
C7_2 C6_2 C5_2 C4_2 179.63(10) . . . . ?
N1_2 C6_2 C5_2 C10_2 -176.26(10) . . . . ?
C7_2 C6_2 C5_2 C10_2 1.38(15) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.68(19) . . . . ?
C9_2 C8_2 C7_2 C6_2 2.78(17) . . . . ?
C9_2 C8_2 C7_2 S_2 179.64(9) . . . . ?
N1_2 C6_2 C7_2 C8_2 174.58(10) . . . . ?
C5_2 C6_2 C7_2 C8_2 -3.11(16) . . . . ?
N1_2 C6_2 C7_2 S_2 -2.32(13) . . . . ?
C5_2 C6_2 C7_2 S_2 179.99(8) . . . . ?
C11_2 S_2 C7_2 C8_2 83.04(10) . . . . ?
Pd_1 S_2 C7_2 C8_2 -167.12(9) . . . . ?
C11_2 S_2 C7_2 C6_2 -100.08(9) . . . . ?
Pd_1 S_2 C7_2 C6_2 9.77(9) . . . . ?
C6_2 N1_2 C2_2 C3_2 1.19(16) . . . . ?
Pd_1 N1_2 C2_2 C3_2 -170.57(8) . . . . ?
C10_2 C5_2 C4_2 C3_2 178.37(11) . . . . ?
C6_2 C5_2 C4_2 C3_2 0.18(16) . . . . ?
C5_2 C4_2 C3_2 C2_2 -1.60(17) . . . . ?
N1_2 C2_2 C3_2 C4_2 0.96(17) . . . . ?
C8_2 C9_2 C10_2 C5_2 -1.08(19) . . . . ?
C4_2 C5_2 C10_2 C9_2 -177.47(12) . . . . ?
C6_2 C5_2 C10_2 C9_2 0.70(17) . . . . ?
C7_2 S_2 C11_2 C12_2 58.06(10) . . . . ?
Pd_1 S_2 C11_2 C12_2 -45.65(9) . . . . ?
C7_2 S_2 C11_2 C14_2 -63.95(8) . . . . ?
Pd_1 S_2 C11_2 C14_2 -167.65(6) . . . . ?
C7_2 S_2 C11_2 C13_2 179.17(8) . . . . ?
Pd_1 S_2 C11_2 C13_2 75.47(8) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.85(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.32(16) . . . . ?
C1_4 C2_4 C3_4 Pd_1 -176.89(8) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.13(16) . . . . ?
Pd_1 C3_4 C4_4 C5_4 178.29(8) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.97(17) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.98(16) . . . . ?
C2_4 C1_4 C6_4 N1_4 -178.05(10) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.42(16) . . . . ?
C4_4 C5_4 C6_4 N1_4 179.43(10) . . . . ?
C1_4 C6_4 N1_4 O1_4 167.04(11) . . . . ?
C5_4 C6_4 N1_4 O1_4 -12.01(15) . . . . ?
C1_4 C6_4 N1_4 O2_4 -12.16(15) . . . . ?
C5_4 C6_4 N1_4 O2_4 168.79(11) . . . . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_GT16RT
_database_code_depnum_ccdc_archive 'CCDC 2324440'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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 H19 Br N2 O2 Pd S'
_chemical_formula_sum            'C19 H19 Br N2 O2 Pd S'
_chemical_formula_weight         525.73

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'
Br Br 0.0578 1.9657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0994 0.0945 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.774(2)
_cell_length_b                   15.515(3)
_cell_length_c                   11.805(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.72(3)
_cell_angle_gamma                90
_cell_volume                     1963.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18759
_cell_measurement_theta_min      1.897
_cell_measurement_theta_max      31.091

_exptl_crystal_description       'Thick Plates'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             1040
_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    2.153
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.958
_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      298(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            45706
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         31.091
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8479
_reflns_number_gt                7537
_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 and Ufactors=1.5Ueq for methyl groups. 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)+(0.0429P)²+0.7870P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0228(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8479
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.51751(2) 0.40662(2) 0.67437(2) 0.03906(5) Uani 1 1 d . . . . .
Br_3 Br 0.36445(2) 0.46742(2) 0.79084(3) 0.07214(9) Uani 1 1 d . . . . .
S_2 S 0.65988(4) 0.34846(3) 0.56498(4) 0.04204(8) Uani 1 1 d . . . . .
N1_2 N 0.67784(13) 0.45455(9) 0.77749(13) 0.0419(3) Uani 1 1 d . . . . .
C6_2 C 0.78976(15) 0.44717(10) 0.73193(16) 0.0424(3) Uani 1 1 d . . . . .
C8_2 C 0.9050(2) 0.39915(15) 0.5783(2) 0.0612(5) Uani 1 1 d . . . . .
H8_2 H 0.907616 0.370710 0.509207 0.073 Uiso 1 1 calc R U . . .
C5_2 C 0.89927(17) 0.48820(12) 0.78380(19) 0.0506(4) Uani 1 1 d . . . . .
C9_2 C 1.0132(2) 0.44046(18) 0.6299(3) 0.0700(6) Uani 1 1 d . . . . .
H9_2 H 1.086862 0.438359 0.594972 0.084 Uiso 1 1 calc R U . . .
C7_2 C 0.79592(16) 0.40075(11) 0.62961(18) 0.0464(4) Uani 1 1 d . . . . .
C2_2 C 0.67479(19) 0.49732(13) 0.87382(17) 0.0494(4) Uani 1 1 d . . . . .
H2_2 H 0.599236 0.501022 0.905350 0.059 Uiso 1 1 calc R U . . .
C4_2 C 0.8903(2) 0.53376(14) 0.8858(2) 0.0575(5) Uani 1 1 d . . . . .
H4_2 H 0.960204 0.561168 0.921866 0.069 Uiso 1 1 calc R U . . .
C3_2 C 0.7801(2) 0.53769(14) 0.93141(19) 0.0580(5) Uani 1 1 d . . . . .
H3_2 H 0.773945 0.566558 0.999663 0.070 Uiso 1 1 calc R U . . .
C10_2 C 1.01043(18) 0.48306(15) 0.7297(3) 0.0646(6) Uani 1 1 d . . . . .
H10_2 H 1.082581 0.509299 0.763198 0.078 Uiso 1 1 calc R U . . .
C14_2 C 0.7977(2) 0.19740(16) 0.5627(2) 0.0631(5) Uani 1 1 d . . . . .
H14A_2 H 0.869839 0.226637 0.598301 0.095 Uiso 1 1 calc R U . . .
H14B_2 H 0.791832 0.206835 0.481933 0.095 Uiso 1 1 calc R U . . .
H14C_2 H 0.804932 0.136754 0.578047 0.095 Uiso 1 1 calc R U . . .
C11_2 C 0.68099(19) 0.23230(11) 0.60983(16) 0.0475(4) Uani 1 1 d . . . . .
C12_2 C 0.6907(3) 0.22482(16) 0.73826(19) 0.0745(8) Uani 1 1 d . . . . .
H12A_2 H 0.697733 0.165196 0.759674 0.112 Uiso 1 1 calc R U . . .
H12B_2 H 0.617396 0.248997 0.765876 0.112 Uiso 1 1 calc R U . . .
H12C_2 H 0.763027 0.255525 0.770678 0.112 Uiso 1 1 calc R U . . .
C13_2 C 0.5669(2) 0.18683(15) 0.5516(2) 0.0647(6) Uani 1 1 d . . . . .
H13A_2 H 0.576094 0.125691 0.561791 0.097 Uiso 1 1 calc R U . . .
H13B_2 H 0.558979 0.200107 0.471757 0.097 Uiso 1 1 calc R U . . .
H13C_2 H 0.493727 0.205974 0.584412 0.097 Uiso 1 1 calc R U . . .
C1_4 C 0.19566(17) 0.26835(13) 0.53868(17) 0.0486(4) Uani 1 1 d . . . . .
H1_4 H 0.139742 0.229790 0.566133 0.058 Uiso 1 1 calc R U . . .
C2_4 C 0.29152(17) 0.30367(13) 0.61062(16) 0.0473(3) Uani 1 1 d . . . . .
H2_4 H 0.299132 0.289224 0.687457 0.057 Uiso 1 1 calc R U . . .
C3_4 C 0.37743(15) 0.36089(11) 0.56976(16) 0.0429(3) Uani 1 1 d . . . . .
C4_4 C 0.36392(18) 0.38240(13) 0.45586(18) 0.0519(4) Uani 1 1 d . . . . .
H4_4 H 0.420407 0.420246 0.427822 0.062 Uiso 1 1 calc R U . . .
C5_4 C 0.26693(19) 0.34840(13) 0.38179(18) 0.0522(4) Uani 1 1 d . . . . .
H5_4 H 0.257836 0.363600 0.305211 0.063 Uiso 1 1 calc R U . . .
C6_4 C 0.18480(16) 0.29159(12) 0.42516(16) 0.0466(3) Uani 1 1 d . . . . .
N1_4 N 0.08154(17) 0.25633(15) 0.35015(17) 0.0610(5) Uani 1 1 d . . . . .
O1_4 O 0.0622(2) 0.28566(17) 0.25457(17) 0.0898(7) Uani 1 1 d . . . . .
O2_4 O 0.0192(2) 0.19779(17) 0.38656(19) 0.0930(7) 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 1.9835(17) . ?
Pd_1 N1_2 2.1447(15) . ?
Pd_1 S_2 2.2868(7) . ?
Pd_1 Br_3 2.4396(6) . ?
S_2 C7_2 1.7792(19) . ?
S_2 C11_2 1.8857(19) . ?
N1_2 C2_2 1.320(2) . ?
N1_2 C6_2 1.373(2) . ?
C6_2 C7_2 1.414(3) . ?
C6_2 C5_2 1.424(2) . ?
C8_2 C7_2 1.375(3) . ?
C8_2 C9_2 1.414(3) . ?
C8_2 H8_2 0.9300 . ?
C5_2 C4_2 1.408(3) . ?
C5_2 C10_2 1.414(3) . ?
C9_2 C10_2 1.355(4) . ?
C9_2 H9_2 0.9300 . ?
C2_2 C3_2 1.410(3) . ?
C2_2 H2_2 0.9300 . ?
C4_2 C3_2 1.353(3) . ?
C4_2 H4_2 0.9300 . ?
C3_2 H3_2 0.9300 . ?
C10_2 H10_2 0.9300 . ?
C14_2 C11_2 1.524(3) . ?
C14_2 H14A_2 0.9600 . ?
C14_2 H14B_2 0.9600 . ?
C14_2 H14C_2 0.9600 . ?
C11_2 C12_2 1.514(3) . ?
C11_2 C13_2 1.521(3) . ?
C12_2 H12A_2 0.9600 . ?
C12_2 H12B_2 0.9600 . ?
C12_2 H12C_2 0.9600 . ?
C13_2 H13A_2 0.9600 . ?
C13_2 H13B_2 0.9600 . ?
C13_2 H13C_2 0.9600 . ?
C1_4 C6_4 1.381(3) . ?
C1_4 C2_4 1.383(2) . ?
C1_4 H1_4 0.9300 . ?
C2_4 C3_4 1.402(2) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.379(3) . ?
C4_4 C5_4 1.397(3) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.383(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 N1_4 1.458(2) . ?
N1_4 O1_4 1.215(3) . ?
N1_4 O2_4 1.232(3) . ?

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 N1_2 175.71(7) . . ?
C3_4 Pd_1 S_2 91.08(6) . . ?
N1_2 Pd_1 S_2 84.82(4) . . ?
C3_4 Pd_1 Br_3 88.52(5) . . ?
N1_2 Pd_1 Br_3 95.59(4) . . ?
S_2 Pd_1 Br_3 179.456(13) . . ?
C7_2 S_2 C11_2 104.14(9) . . ?
C7_2 S_2 Pd_1 98.53(7) . . ?
C11_2 S_2 Pd_1 106.71(7) . . ?
C2_2 N1_2 C6_2 118.53(15) . . ?
C2_2 N1_2 Pd_1 125.14(13) . . ?
C6_2 N1_2 Pd_1 115.96(12) . . ?
N1_2 C6_2 C7_2 119.68(15) . . ?
N1_2 C6_2 C5_2 121.10(17) . . ?
C7_2 C6_2 C5_2 119.18(17) . . ?
C7_2 C8_2 C9_2 120.4(2) . . ?
C7_2 C8_2 H8_2 119.8 . . ?
C9_2 C8_2 H8_2 119.8 . . ?
C4_2 C5_2 C10_2 123.20(19) . . ?
C4_2 C5_2 C6_2 117.89(19) . . ?
C10_2 C5_2 C6_2 118.9(2) . . ?
C10_2 C9_2 C8_2 120.5(2) . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C8_2 C7_2 C6_2 120.05(18) . . ?
C8_2 C7_2 S_2 120.43(17) . . ?
C6_2 C7_2 S_2 119.46(13) . . ?
N1_2 C2_2 C3_2 123.4(2) . . ?
N1_2 C2_2 H2_2 118.3 . . ?
C3_2 C2_2 H2_2 118.3 . . ?
C3_2 C4_2 C5_2 120.04(18) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C3_2 C2_2 119.0(2) . . ?
C4_2 C3_2 H3_2 120.5 . . ?
C2_2 C3_2 H3_2 120.5 . . ?
C9_2 C10_2 C5_2 120.9(2) . . ?
C9_2 C10_2 H10_2 119.5 . . ?
C5_2 C10_2 H10_2 119.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C12_2 C11_2 C13_2 112.9(2) . . ?
C12_2 C11_2 C14_2 111.2(2) . . ?
C13_2 C11_2 C14_2 109.20(18) . . ?
C12_2 C11_2 S_2 110.41(14) . . ?
C13_2 C11_2 S_2 104.30(13) . . ?
C14_2 C11_2 S_2 108.53(15) . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_2 C13_2 H13A_2 109.5 . . ?
C11_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C11_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C6_4 C1_4 C2_4 118.56(17) . . ?
C6_4 C1_4 H1_4 120.7 . . ?
C2_4 C1_4 H1_4 120.7 . . ?
C1_4 C2_4 C3_4 121.17(18) . . ?
C1_4 C2_4 H2_4 119.4 . . ?
C3_4 C2_4 H2_4 119.4 . . ?
C4_4 C3_4 C2_4 118.66(16) . . ?
C4_4 C3_4 Pd_1 121.35(13) . . ?
C2_4 C3_4 Pd_1 119.98(14) . . ?
C3_4 C4_4 C5_4 121.22(18) . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C6_4 C5_4 C4_4 118.37(18) . . ?
C6_4 C5_4 H5_4 120.8 . . ?
C4_4 C5_4 H5_4 120.8 . . ?
C1_4 C6_4 C5_4 122.01(16) . . ?
C1_4 C6_4 N1_4 118.49(18) . . ?
C5_4 C6_4 N1_4 119.48(19) . . ?
O1_4 N1_4 O2_4 123.4(2) . . ?
O1_4 N1_4 C6_4 118.2(2) . . ?
O2_4 N1_4 C6_4 118.3(2) . . ?

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
C2_2 N1_2 C6_2 C7_2 179.19(17) . . . . ?
Pd_1 N1_2 C6_2 C7_2 -7.4(2) . . . . ?
C2_2 N1_2 C6_2 C5_2 -3.1(3) . . . . ?
Pd_1 N1_2 C6_2 C5_2 170.27(13) . . . . ?
N1_2 C6_2 C5_2 C4_2 2.5(3) . . . . ?
C7_2 C6_2 C5_2 C4_2 -179.84(17) . . . . ?
N1_2 C6_2 C5_2 C10_2 -176.13(18) . . . . ?
C7_2 C6_2 C5_2 C10_2 1.6(3) . . . . ?
C7_2 C8_2 C9_2 C10_2 -0.8(4) . . . . ?
C9_2 C8_2 C7_2 C6_2 2.9(3) . . . . ?
C9_2 C8_2 C7_2 S_2 -179.78(19) . . . . ?
N1_2 C6_2 C7_2 C8_2 174.50(18) . . . . ?
C5_2 C6_2 C7_2 C8_2 -3.2(3) . . . . ?
N1_2 C6_2 C7_2 S_2 -2.9(2) . . . . ?
C5_2 C6_2 C7_2 S_2 179.42(13) . . . . ?
C11_2 S_2 C7_2 C8_2 83.00(19) . . . . ?
Pd_1 S_2 C7_2 C8_2 -167.27(17) . . . . ?
C11_2 S_2 C7_2 C6_2 -99.65(15) . . . . ?
Pd_1 S_2 C7_2 C6_2 10.09(15) . . . . ?
C6_2 N1_2 C2_2 C3_2 1.5(3) . . . . ?
Pd_1 N1_2 C2_2 C3_2 -171.25(16) . . . . ?
C10_2 C5_2 C4_2 C3_2 178.4(2) . . . . ?
C6_2 C5_2 C4_2 C3_2 -0.1(3) . . . . ?
C5_2 C4_2 C3_2 C2_2 -1.5(3) . . . . ?
N1_2 C2_2 C3_2 C4_2 0.8(3) . . . . ?
C8_2 C9_2 C10_2 C5_2 -0.8(4) . . . . ?
C4_2 C5_2 C10_2 C9_2 -178.1(2) . . . . ?
C6_2 C5_2 C10_2 C9_2 0.5(3) . . . . ?
C7_2 S_2 C11_2 C12_2 60.2(2) . . . . ?
Pd_1 S_2 C11_2 C12_2 -43.37(19) . . . . ?
C7_2 S_2 C11_2 C13_2 -178.20(15) . . . . ?
Pd_1 S_2 C11_2 C13_2 78.19(15) . . . . ?
C7_2 S_2 C11_2 C14_2 -61.88(16) . . . . ?
Pd_1 S_2 C11_2 C14_2 -165.49(13) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.9(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(3) . . . . ?
C1_4 C2_4 C3_4 Pd_1 -177.60(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.1(3) . . . . ?
Pd_1 C3_4 C4_4 C5_4 178.39(16) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.6(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.4(3) . . . . ?
C2_4 C1_4 C6_4 N1_4 -178.18(18) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.4(3) . . . . ?
C4_4 C5_4 C6_4 N1_4 178.95(19) . . . . ?
C1_4 C6_4 N1_4 O1_4 170.2(2) . . . . ?
C5_4 C6_4 N1_4 O1_4 -8.4(3) . . . . ?
C1_4 C6_4 N1_4 O2_4 -10.5(3) . . . . ?
C5_4 C6_4 N1_4 O2_4 170.9(2) . . . . ?

_refine_diff_density_max         1.611
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_GT17RT
_database_code_depnum_ccdc_archive 'CCDC 2324441'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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         'C40 H32 Cl Fe N O2 P2 Pd'
_chemical_formula_sum            'C40 H32 Cl Fe N O2 P2 Pd'
_chemical_formula_weight         818.30

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'
Fe Fe 0.3202 0.6615 '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'
Cl Cl 0.1198 0.1216 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.819(4)
_cell_length_b                   9.590(2)
_cell_length_c                   17.302(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.89(3)
_cell_angle_gamma                90
_cell_volume                     3464.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    21971
_cell_measurement_theta_min      0.851
_cell_measurement_theta_max      31.101

_exptl_crystal_description       'Thick plates'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1656
_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    0.781
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.985
_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      298(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            80221
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.851
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15222
_reflns_number_gt                13869
_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)+(0.0576P)²+0.7351P] 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         15222
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Pd_1 Pd 0.74779(2) 0.57128(2) 0.32183(2) 0.03699(3) Uani 1 1 d . . . . .
Cl_3 Cl 0.81144(2) 0.70619(5) 0.43234(3) 0.05958(10) Uani 1 1 d . . . . .
C1_4 C 0.63200(8) 0.53373(19) 0.48361(10) 0.0546(3) Uani 1 1 d . . . . .
H1_4 H 0.633369 0.481302 0.529303 0.066 Uiso 1 1 calc R U . . .
C2_4 C 0.67774(8) 0.51507(18) 0.44286(9) 0.0524(3) Uani 1 1 d . . . . .
H2_4 H 0.709946 0.449251 0.461610 0.063 Uiso 1 1 calc R U . . .
C3_4 C 0.67615(6) 0.59340(14) 0.37432(8) 0.0399(2) Uani 1 1 d . . . . .
C4_4 C 0.62779(6) 0.69129(14) 0.34790(8) 0.0415(2) Uani 1 1 d . . . . .
H4_4 H 0.626298 0.744756 0.302545 0.050 Uiso 1 1 calc R U . . .
C5_4 C 0.58143(6) 0.71141(14) 0.38764(8) 0.0424(2) Uani 1 1 d . . . . .
H5_4 H 0.549158 0.777176 0.369198 0.051 Uiso 1 1 calc R U . . .
C6_4 C 0.58441(6) 0.63198(15) 0.45471(8) 0.0436(2) Uani 1 1 d . . . . .
N1_4 N 0.53614(7) 0.65483(17) 0.49679(9) 0.0545(3) Uani 1 1 d . . . . .
O1_4 O 0.48990(7) 0.72803(19) 0.46507(10) 0.0775(4) Uani 1 1 d . . . . .
O2_4 O 0.54377(8) 0.5996(2) 0.56263(9) 0.0765(4) Uani 1 1 d . . . . .
Fe_2 Fe 0.76496(2) 0.45491(2) 0.08853(2) 0.04251(5) Uani 1 1 d . . . . .
P1_2 P 0.67903(2) 0.44146(3) 0.22456(2) 0.03543(6) Uani 1 1 d . . . . .
C1_2 C 0.68507(6) 0.46816(15) 0.12419(8) 0.0413(2) Uani 1 1 d . . . . .
C2_2 C 0.69862(7) 0.59987(18) 0.09408(11) 0.0533(3) Uani 1 1 d . . . . .
H2_2 H 0.706284 0.683111 0.122875 0.064 Uiso 1 1 calc R U . . .
C3_2 C 0.69835(8) 0.5813(3) 0.01214(12) 0.0719(6) Uani 1 1 d . . . . .
H3_2 H 0.706418 0.650261 -0.021437 0.086 Uiso 1 1 calc R U . . .
C4_2 C 0.68394(9) 0.4426(3) -0.00894(10) 0.0735(7) Uani 1 1 d . . . . .
H4_2 H 0.680500 0.403511 -0.059229 0.088 Uiso 1 1 calc R U . . .
C5_2 C 0.67530(8) 0.3700(2) 0.05900(9) 0.0555(4) Uani 1 1 d . . . . .
H5_2 H 0.665178 0.276062 0.060820 0.067 Uiso 1 1 calc R U . . .
C11_2 C 0.59372(6) 0.46650(14) 0.20997(8) 0.0392(2) Uani 1 1 d . . . . .
C12_2 C 0.56438(7) 0.40986(15) 0.26456(9) 0.0445(2) Uani 1 1 d . . . . .
H12_2 H 0.587027 0.348944 0.304517 0.053 Uiso 1 1 calc R U . . .
C13_2 C 0.50150(8) 0.44416(17) 0.25942(11) 0.0515(3) Uani 1 1 d . . . . .
H13_2 H 0.482412 0.407352 0.296493 0.062 Uiso 1 1 calc R U . . .
C14_2 C 0.46721(8) 0.53275(19) 0.19945(13) 0.0579(4) Uani 1 1 d . . . . .
H14_2 H 0.425373 0.556921 0.196812 0.069 Uiso 1 1 calc R U . . .
C15_2 C 0.49497(8) 0.5853(2) 0.14358(13) 0.0602(4) Uani 1 1 d . . . . .
H15_2 H 0.471318 0.642365 0.102155 0.072 Uiso 1 1 calc R U . . .
C16_2 C 0.55818(7) 0.55337(17) 0.14878(10) 0.0500(3) Uani 1 1 d . . . . .
H16_2 H 0.576817 0.590182 0.111257 0.060 Uiso 1 1 calc R U . . .
C17_2 C 0.69198(6) 0.25600(13) 0.24496(7) 0.0378(2) Uani 1 1 d . . . . .
C18_2 C 0.65063(7) 0.15628(15) 0.19918(9) 0.0451(2) Uani 1 1 d . . . . .
H18_2 H 0.614452 0.184067 0.158608 0.054 Uiso 1 1 calc R U . . .
C19_2 C 0.66349(8) 0.01470(17) 0.21420(11) 0.0543(3) Uani 1 1 d . . . . .
H19_2 H 0.636038 -0.051688 0.183213 0.065 Uiso 1 1 calc R U . . .
C20_2 C 0.71645(9) -0.02701(17) 0.27446(12) 0.0574(4) Uani 1 1 d . . . . .
H20_2 H 0.724767 -0.121543 0.284050 0.069 Uiso 1 1 calc R U . . .
C21_2 C 0.75742(10) 0.07059(19) 0.32089(11) 0.0596(4) Uani 1 1 d . . . . .
H21_2 H 0.793171 0.041775 0.361798 0.072 Uiso 1 1 calc R U . . .
C22_2 C 0.74524(7) 0.21237(17) 0.30651(9) 0.0493(3) Uani 1 1 d . . . . .
H22_2 H 0.772748 0.278037 0.338097 0.059 Uiso 1 1 calc R U . . .
P2_2 P 0.84250(2) 0.55613(4) 0.27880(2) 0.03910(6) Uani 1 1 d . . . . .
C6_2 C 0.84361(6) 0.47730(15) 0.18424(7) 0.0405(2) Uani 1 1 d . . . . .
C7_2 C 0.83022(8) 0.33281(16) 0.16627(9) 0.0489(3) Uani 1 1 d . . . . .
H7_2 H 0.821305 0.266597 0.200777 0.059 Uiso 1 1 calc R U . . .
C8_2 C 0.83297(9) 0.3085(2) 0.08619(10) 0.0630(4) Uani 1 1 d . . . . .
H8_2 H 0.826165 0.223400 0.059266 0.076 Uiso 1 1 calc R U . . .
C9_2 C 0.84778(8) 0.4354(2) 0.05466(10) 0.0625(5) Uani 1 1 d . . . . .
H9_2 H 0.852214 0.448314 0.003278 0.075 Uiso 1 1 calc R U . . .
C10_2 C 0.85476(7) 0.5399(2) 0.11420(9) 0.0510(3) Uani 1 1 d . . . . .
H10_2 H 0.864822 0.632953 0.108911 0.061 Uiso 1 1 calc R U . . .
C23_2 C 0.87538(5) 0.73073(10) 0.27313(8) 0.0518(3) Uani 1 1 d G . . . .
C24_2 C 0.84113(5) 0.82236(13) 0.21404(9) 0.0729(6) Uani 1 1 d G . . . .
H24_2 H 0.803962 0.792556 0.175827 0.087 Uiso 1 1 calc R U . . .
C25_2 C 0.86244(8) 0.95854(12) 0.21205(11) 0.0932(9) Uani 1 1 d G . . . .
H25_2 H 0.839518 1.019850 0.172507 0.112 Uiso 1 1 calc R U . . .
C26_2 C 0.91799(9) 1.00309(12) 0.26915(13) 0.0956(9) Uani 1 1 d G . . . .
H26_2 H 0.932244 1.094206 0.267822 0.115 Uiso 1 1 calc R U . . .
C27_2 C 0.95224(7) 0.91146(17) 0.32825(10) 0.0973(9) Uani 1 1 d G . . . .
H27_2 H 0.989414 0.941271 0.366459 0.117 Uiso 1 1 calc R U . . .
C28_2 C 0.93094(6) 0.77528(15) 0.33024(8) 0.0782(6) Uani 1 1 d G . . . .
H28_2 H 0.953858 0.713977 0.369780 0.094 Uiso 1 1 calc R U . . .
C29_2 C 0.90647(4) 0.45625(12) 0.34861(6) 0.0459(3) Uani 1 1 d G . . . .
C30_2 C 0.96097(5) 0.42419(16) 0.32598(6) 0.0722(6) Uani 1 1 d G . . . .
H30_2 H 0.965204 0.456857 0.277178 0.087 Uiso 1 1 calc R U . . .
C31_2 C 1.00913(5) 0.34330(19) 0.37628(8) 0.0854(8) Uani 1 1 d G . . . .
H31_2 H 1.045591 0.321850 0.361142 0.102 Uiso 1 1 calc R U . . .
C32_2 C 1.00280(5) 0.29447(17) 0.44922(8) 0.0766(6) Uani 1 1 d G . . . .
H32_2 H 1.035026 0.240354 0.482876 0.092 Uiso 1 1 calc R U . . .
C33_2 C 0.94831(6) 0.32653(16) 0.47185(6) 0.0692(5) Uani 1 1 d G . . . .
H33_2 H 0.944073 0.293865 0.520646 0.083 Uiso 1 1 calc R U . . .
C34_2 C 0.90014(4) 0.40742(14) 0.42154(6) 0.0551(3) Uani 1 1 d G . . . .
H34_2 H 0.863684 0.428872 0.436683 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd_1 C3_4 2.0342(13) . ?
Pd_1 P1_2 2.2728(7) . ?
Pd_1 Cl_3 2.3905(7) . ?
Pd_1 P2_2 2.3959(6) . ?
C1_4 C6_4 1.384(2) . ?
C1_4 C2_4 1.391(2) . ?
C1_4 H1_4 0.9300 . ?
C2_4 C3_4 1.396(2) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.3868(18) . ?
C4_4 C5_4 1.3919(18) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.3738(19) . ?
C5_4 H5_4 0.9300 . ?
C6_4 N1_4 1.4605(18) . ?
N1_4 O1_4 1.221(2) . ?
N1_4 O2_4 1.223(2) . ?
Fe_2 C1_2 2.0150(13) . ?
Fe_2 C6_2 2.0204(15) . ?
Fe_2 C7_2 2.0236(15) . ?
Fe_2 C2_2 2.0292(16) . ?
Fe_2 C5_2 2.0422(16) . ?
Fe_2 C10_2 2.0481(16) . ?
Fe_2 C8_2 2.0519(18) . ?
Fe_2 C3_2 2.0525(17) . ?
Fe_2 C4_2 2.0617(19) . ?
Fe_2 C9_2 2.0638(17) . ?
P1_2 C1_2 1.7977(13) . ?
P1_2 C17_2 1.8193(13) . ?
P1_2 C11_2 1.8203(13) . ?
C1_2 C2_2 1.430(2) . ?
C1_2 C5_2 1.437(2) . ?
C2_2 C3_2 1.427(3) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.392(4) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.425(2) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C11_2 C16_2 1.392(2) . ?
C11_2 C12_2 1.3959(18) . ?
C12_2 C13_2 1.388(2) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.381(3) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.377(3) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.390(2) . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C22_2 1.3929(19) . ?
C17_2 C18_2 1.3930(19) . ?
C18_2 C19_2 1.396(2) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.372(3) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.380(3) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.394(2) . ?
C21_2 H21_2 0.9300 . ?
C22_2 H22_2 0.9300 . ?
P2_2 C6_2 1.8087(14) . ?
P2_2 C29_2 1.8289 . ?
P2_2 C23_2 1.8355 . ?
C6_2 C7_2 1.432(2) . ?
C6_2 C10_2 1.4351(19) . ?
C7_2 C8_2 1.423(2) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.409(3) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.413(3) . ?
C9_2 H9_2 0.9300 . ?
C10_2 H10_2 0.9300 . ?
C23_2 C24_2 1.3900 . ?
C23_2 C28_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9300 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.3900 . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.3900 . ?
C27_2 H27_2 0.9300 . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.3900 . ?
C29_2 C34_2 1.3900 . ?
C30_2 C31_2 1.3900 . ?
C30_2 H30_2 0.9300 . ?
C31_2 C32_2 1.3900 . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.3900 . ?
C32_2 H32_2 0.9300 . ?
C33_2 C34_2 1.3900 . ?
C33_2 H33_2 0.9300 . ?
C34_2 H34_2 0.9300 . ?

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_2 87.72(4) . . ?
C3_4 Pd_1 Cl_3 85.97(4) . . ?
P1_2 Pd_1 Cl_3 173.579(13) . . ?
C3_4 Pd_1 P2_2 171.55(4) . . ?
P1_2 Pd_1 P2_2 100.37(2) . . ?
Cl_3 Pd_1 P2_2 85.89(2) . . ?
C6_4 C1_4 C2_4 118.57(13) . . ?
C6_4 C1_4 H1_4 120.7 . . ?
C2_4 C1_4 H1_4 120.7 . . ?
C1_4 C2_4 C3_4 121.14(13) . . ?
C1_4 C2_4 H2_4 119.4 . . ?
C3_4 C2_4 H2_4 119.4 . . ?
C4_4 C3_4 C2_4 118.24(12) . . ?
C4_4 C3_4 Pd_1 122.22(9) . . ?
C2_4 C3_4 Pd_1 119.38(10) . . ?
C3_4 C4_4 C5_4 121.57(12) . . ?
C3_4 C4_4 H4_4 119.2 . . ?
C5_4 C4_4 H4_4 119.2 . . ?
C6_4 C5_4 C4_4 118.53(12) . . ?
C6_4 C5_4 H5_4 120.7 . . ?
C4_4 C5_4 H5_4 120.7 . . ?
C5_4 C6_4 C1_4 121.95(12) . . ?
C5_4 C6_4 N1_4 118.29(13) . . ?
C1_4 C6_4 N1_4 119.75(13) . . ?
O1_4 N1_4 O2_4 122.61(15) . . ?
O1_4 N1_4 C6_4 118.93(14) . . ?
O2_4 N1_4 C6_4 118.46(14) . . ?
C1_2 Fe_2 C6_2 110.28(5) . . ?
C1_2 Fe_2 C7_2 109.70(6) . . ?
C6_2 Fe_2 C7_2 41.47(6) . . ?
C1_2 Fe_2 C2_2 41.40(6) . . ?
C6_2 Fe_2 C2_2 109.64(7) . . ?
C7_2 Fe_2 C2_2 137.63(7) . . ?
C1_2 Fe_2 C5_2 41.48(6) . . ?
C6_2 Fe_2 C5_2 140.46(6) . . ?
C7_2 Fe_2 C5_2 111.92(8) . . ?
C2_2 Fe_2 C5_2 68.93(8) . . ?
C1_2 Fe_2 C10_2 140.06(6) . . ?
C6_2 Fe_2 C10_2 41.30(6) . . ?
C7_2 Fe_2 C10_2 69.03(7) . . ?
C2_2 Fe_2 C10_2 111.58(7) . . ?
C5_2 Fe_2 C10_2 178.11(6) . . ?
C1_2 Fe_2 C8_2 138.09(8) . . ?
C6_2 Fe_2 C8_2 69.02(7) . . ?
C7_2 Fe_2 C8_2 40.88(6) . . ?
C2_2 Fe_2 C8_2 178.48(7) . . ?
C5_2 Fe_2 C8_2 111.58(9) . . ?
C10_2 Fe_2 C8_2 67.96(8) . . ?
C1_2 Fe_2 C3_2 69.28(6) . . ?
C6_2 Fe_2 C3_2 137.64(9) . . ?
C7_2 Fe_2 C3_2 178.54(8) . . ?
C2_2 Fe_2 C3_2 40.93(8) . . ?
C5_2 Fe_2 C3_2 68.10(8) . . ?
C10_2 Fe_2 C3_2 111.00(8) . . ?
C8_2 Fe_2 C3_2 140.57(8) . . ?
C1_2 Fe_2 C4_2 69.00(7) . . ?
C6_2 Fe_2 C4_2 177.16(9) . . ?
C7_2 Fe_2 C4_2 141.35(9) . . ?
C2_2 Fe_2 C4_2 67.93(9) . . ?
C5_2 Fe_2 C4_2 40.63(7) . . ?
C10_2 Fe_2 C4_2 137.66(7) . . ?
C8_2 Fe_2 C4_2 113.43(9) . . ?
C3_2 Fe_2 C4_2 39.54(10) . . ?
C1_2 Fe_2 C9_2 178.00(7) . . ?
C6_2 Fe_2 C9_2 68.72(6) . . ?
C7_2 Fe_2 C9_2 68.37(7) . . ?
C2_2 Fe_2 C9_2 140.43(8) . . ?
C5_2 Fe_2 C9_2 138.33(8) . . ?
C10_2 Fe_2 C9_2 40.19(8) . . ?
C8_2 Fe_2 C9_2 40.05(9) . . ?
C3_2 Fe_2 C9_2 112.66(7) . . ?
C4_2 Fe_2 C9_2 112.08(7) . . ?
C1_2 P1_2 C17_2 106.01(6) . . ?
C1_2 P1_2 C11_2 101.90(7) . . ?
C17_2 P1_2 C11_2 104.52(6) . . ?
C1_2 P1_2 Pd_1 114.80(5) . . ?
C17_2 P1_2 Pd_1 111.10(4) . . ?
C11_2 P1_2 Pd_1 117.31(5) . . ?
C2_2 C1_2 C5_2 106.99(14) . . ?
C2_2 C1_2 P1_2 123.97(12) . . ?
C5_2 C1_2 P1_2 128.99(11) . . ?
C2_2 C1_2 Fe_2 69.83(8) . . ?
C5_2 C1_2 Fe_2 70.27(8) . . ?
P1_2 C1_2 Fe_2 126.84(7) . . ?
C3_2 C2_2 C1_2 108.08(18) . . ?
C3_2 C2_2 Fe_2 70.42(11) . . ?
C1_2 C2_2 Fe_2 68.77(8) . . ?
C3_2 C2_2 H2_2 126.0 . . ?
C1_2 C2_2 H2_2 126.0 . . ?
Fe_2 C2_2 H2_2 126.4 . . ?
C4_2 C3_2 C2_2 108.36(15) . . ?
C4_2 C3_2 Fe_2 70.59(11) . . ?
C2_2 C3_2 Fe_2 68.66(9) . . ?
C4_2 C3_2 H3_2 125.8 . . ?
C2_2 C3_2 H3_2 125.8 . . ?
Fe_2 C3_2 H3_2 126.5 . . ?
C3_2 C4_2 C5_2 108.96(17) . . ?
C3_2 C4_2 Fe_2 69.87(11) . . ?
C5_2 C4_2 Fe_2 68.95(9) . . ?
C3_2 C4_2 H4_2 125.5 . . ?
C5_2 C4_2 H4_2 125.5 . . ?
Fe_2 C4_2 H4_2 127.2 . . ?
C4_2 C5_2 C1_2 107.60(18) . . ?
C4_2 C5_2 Fe_2 70.42(10) . . ?
C1_2 C5_2 Fe_2 68.25(8) . . ?
C4_2 C5_2 H5_2 126.2 . . ?
C1_2 C5_2 H5_2 126.2 . . ?
Fe_2 C5_2 H5_2 126.7 . . ?
C16_2 C11_2 C12_2 118.93(12) . . ?
C16_2 C11_2 P1_2 120.36(10) . . ?
C12_2 C11_2 P1_2 120.43(11) . . ?
C13_2 C12_2 C11_2 120.23(14) . . ?
C13_2 C12_2 H12_2 119.9 . . ?
C11_2 C12_2 H12_2 119.9 . . ?
C14_2 C13_2 C12_2 120.24(14) . . ?
C14_2 C13_2 H13_2 119.9 . . ?
C12_2 C13_2 H13_2 119.9 . . ?
C15_2 C14_2 C13_2 119.98(14) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C16_2 120.32(17) . . ?
C14_2 C15_2 H15_2 119.8 . . ?
C16_2 C15_2 H15_2 119.8 . . ?
C15_2 C16_2 C11_2 120.25(15) . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C11_2 C16_2 H16_2 119.9 . . ?
C22_2 C17_2 C18_2 119.15(13) . . ?
C22_2 C17_2 P1_2 119.34(10) . . ?
C18_2 C17_2 P1_2 121.49(10) . . ?
C17_2 C18_2 C19_2 120.01(14) . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.30(16) . . ?
C20_2 C19_2 H19_2 119.8 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C19_2 C20_2 C21_2 120.33(15) . . ?
C19_2 C20_2 H20_2 119.8 . . ?
C21_2 C20_2 H20_2 119.8 . . ?
C20_2 C21_2 C22_2 120.01(16) . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C17_2 C22_2 C21_2 120.19(15) . . ?
C17_2 C22_2 H22_2 119.9 . . ?
C21_2 C22_2 H22_2 119.9 . . ?
C6_2 P2_2 C29_2 99.80(6) . . ?
C6_2 P2_2 C23_2 102.99(6) . . ?
C29_2 P2_2 C23_2 106.13(6) . . ?
C6_2 P2_2 Pd_1 123.09(5) . . ?
C29_2 P2_2 Pd_1 112.84(4) . . ?
C23_2 P2_2 Pd_1 110.31(4) . . ?
C7_2 C6_2 C10_2 107.18(13) . . ?
C7_2 C6_2 P2_2 123.06(10) . . ?
C10_2 C6_2 P2_2 129.73(12) . . ?
C7_2 C6_2 Fe_2 69.39(8) . . ?
C10_2 C6_2 Fe_2 70.38(8) . . ?
P2_2 C6_2 Fe_2 123.66(7) . . ?
C8_2 C7_2 C6_2 107.83(15) . . ?
C8_2 C7_2 Fe_2 70.63(10) . . ?
C6_2 C7_2 Fe_2 69.15(8) . . ?
C8_2 C7_2 H7_2 126.1 . . ?
C6_2 C7_2 H7_2 126.1 . . ?
Fe_2 C7_2 H7_2 125.7 . . ?
C9_2 C8_2 C7_2 108.34(16) . . ?
C9_2 C8_2 Fe_2 70.43(10) . . ?
C7_2 C8_2 Fe_2 68.49(9) . . ?
C9_2 C8_2 H8_2 125.8 . . ?
C7_2 C8_2 H8_2 125.8 . . ?
Fe_2 C8_2 H8_2 126.8 . . ?
C8_2 C9_2 C10_2 108.56(14) . . ?
C8_2 C9_2 Fe_2 69.52(10) . . ?
C10_2 C9_2 Fe_2 69.31(9) . . ?
C8_2 C9_2 H9_2 125.7 . . ?
C10_2 C9_2 H9_2 125.7 . . ?
Fe_2 C9_2 H9_2 127.0 . . ?
C9_2 C10_2 C6_2 108.09(15) . . ?
C9_2 C10_2 Fe_2 70.50(10) . . ?
C6_2 C10_2 Fe_2 68.32(8) . . ?
C9_2 C10_2 H10_2 126.0 . . ?
C6_2 C10_2 H10_2 126.0 . . ?
Fe_2 C10_2 H10_2 126.8 . . ?
C24_2 C23_2 C28_2 120.0 . . ?
C24_2 C23_2 P2_2 118.75(7) . . ?
C28_2 C23_2 P2_2 121.07(7) . . ?
C25_2 C24_2 C23_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 C26_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C27_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C27_2 C26_2 H26_2 120.0 . . ?
C28_2 C27_2 C26_2 120.0 . . ?
C28_2 C27_2 H27_2 120.0 . . ?
C26_2 C27_2 H27_2 120.0 . . ?
C27_2 C28_2 C23_2 120.0 . . ?
C27_2 C28_2 H28_2 120.0 . . ?
C23_2 C28_2 H28_2 120.0 . . ?
C30_2 C29_2 C34_2 120.0 . . ?
C30_2 C29_2 P2_2 118.75(6) . . ?
C34_2 C29_2 P2_2 121.19(6) . . ?
C31_2 C30_2 C29_2 120.0 . . ?
C31_2 C30_2 H30_2 120.0 . . ?
C29_2 C30_2 H30_2 120.0 . . ?
C30_2 C31_2 C32_2 120.0 . . ?
C30_2 C31_2 H31_2 120.0 . . ?
C32_2 C31_2 H31_2 120.0 . . ?
C33_2 C32_2 C31_2 120.0 . . ?
C33_2 C32_2 H32_2 120.0 . . ?
C31_2 C32_2 H32_2 120.0 . . ?
C32_2 C33_2 C34_2 120.0 . . ?
C32_2 C33_2 H33_2 120.0 . . ?
C34_2 C33_2 H33_2 120.0 . . ?
C33_2 C34_2 C29_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C29_2 C34_2 H34_2 120.0 . . ?

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_4 C1_4 C2_4 C3_4 0.1(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.3(2) . . . . ?
C1_4 C2_4 C3_4 Pd_1 175.75(14) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.5(2) . . . . ?
Pd_1 C3_4 C4_4 C5_4 -175.78(10) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.2(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.2(2) . . . . ?
C4_4 C5_4 C6_4 N1_4 179.21(13) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.4(3) . . . . ?
C2_4 C1_4 C6_4 N1_4 -179.36(16) . . . . ?
C5_4 C6_4 N1_4 O1_4 10.4(2) . . . . ?
C1_4 C6_4 N1_4 O1_4 -170.54(18) . . . . ?
C5_4 C6_4 N1_4 O2_4 -169.58(17) . . . . ?
C1_4 C6_4 N1_4 O2_4 9.5(2) . . . . ?
C17_2 P1_2 C1_2 C2_2 -158.85(11) . . . . ?
C11_2 P1_2 C1_2 C2_2 92.06(12) . . . . ?
Pd_1 P1_2 C1_2 C2_2 -35.82(12) . . . . ?
C17_2 P1_2 C1_2 C5_2 23.97(15) . . . . ?
C11_2 P1_2 C1_2 C5_2 -85.12(14) . . . . ?
Pd_1 P1_2 C1_2 C5_2 147.00(12) . . . . ?
C17_2 P1_2 C1_2 Fe_2 -69.69(10) . . . . ?
C11_2 P1_2 C1_2 Fe_2 -178.78(9) . . . . ?
Pd_1 P1_2 C1_2 Fe_2 53.34(11) . . . . ?
C5_2 C1_2 C2_2 C3_2 -1.12(16) . . . . ?
P1_2 C1_2 C2_2 C3_2 -178.83(11) . . . . ?
Fe_2 C1_2 C2_2 C3_2 59.66(11) . . . . ?
C5_2 C1_2 C2_2 Fe_2 -60.78(10) . . . . ?
P1_2 C1_2 C2_2 Fe_2 121.51(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.99(18) . . . . ?
Fe_2 C2_2 C3_2 C4_2 59.63(13) . . . . ?
C1_2 C2_2 C3_2 Fe_2 -58.64(10) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.5(2) . . . . ?
Fe_2 C3_2 C4_2 C5_2 57.97(13) . . . . ?
C2_2 C3_2 C4_2 Fe_2 -58.43(12) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.2(2) . . . . ?
Fe_2 C4_2 C5_2 C1_2 58.30(11) . . . . ?
C3_2 C4_2 C5_2 Fe_2 -58.53(13) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.83(18) . . . . ?
P1_2 C1_2 C5_2 C4_2 178.39(12) . . . . ?
Fe_2 C1_2 C5_2 C4_2 -59.66(12) . . . . ?
C2_2 C1_2 C5_2 Fe_2 60.49(10) . . . . ?
P1_2 C1_2 C5_2 Fe_2 -121.95(11) . . . . ?
C1_2 P1_2 C11_2 C16_2 -28.36(14) . . . . ?
C17_2 P1_2 C11_2 C16_2 -138.59(12) . . . . ?
Pd_1 P1_2 C11_2 C16_2 97.89(12) . . . . ?
C1_2 P1_2 C11_2 C12_2 157.84(11) . . . . ?
C17_2 P1_2 C11_2 C12_2 47.61(12) . . . . ?
Pd_1 P1_2 C11_2 C12_2 -75.91(12) . . . . ?
C16_2 C11_2 C12_2 C13_2 -2.4(2) . . . . ?
P1_2 C11_2 C12_2 C13_2 171.52(11) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.1(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.2(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.2(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 0.8(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 1.4(2) . . . . ?
P1_2 C11_2 C16_2 C15_2 -172.47(14) . . . . ?
C1_2 P1_2 C17_2 C22_2 115.99(11) . . . . ?
C11_2 P1_2 C17_2 C22_2 -136.80(11) . . . . ?
Pd_1 P1_2 C17_2 C22_2 -9.36(12) . . . . ?
C1_2 P1_2 C17_2 C18_2 -62.50(12) . . . . ?
C11_2 P1_2 C17_2 C18_2 44.72(12) . . . . ?
Pd_1 P1_2 C17_2 C18_2 172.16(9) . . . . ?
C22_2 C17_2 C18_2 C19_2 -1.2(2) . . . . ?
P1_2 C17_2 C18_2 C19_2 177.24(11) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.6(2) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.1(3) . . . . ?
C19_2 C20_2 C21_2 C22_2 -0.2(3) . . . . ?
C18_2 C17_2 C22_2 C21_2 1.2(2) . . . . ?
P1_2 C17_2 C22_2 C21_2 -177.36(13) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.4(3) . . . . ?
C29_2 P2_2 C6_2 C7_2 61.99(12) . . . . ?
C23_2 P2_2 C6_2 C7_2 171.21(11) . . . . ?
Pd_1 P2_2 C6_2 C7_2 -63.65(12) . . . . ?
C29_2 P2_2 C6_2 C10_2 -120.43(12) . . . . ?
C23_2 P2_2 C6_2 C10_2 -11.21(13) . . . . ?
Pd_1 P2_2 C6_2 C10_2 113.92(12) . . . . ?
C29_2 P2_2 C6_2 Fe_2 147.91(8) . . . . ?
C23_2 P2_2 C6_2 Fe_2 -102.87(8) . . . . ?
Pd_1 P2_2 C6_2 Fe_2 22.26(10) . . . . ?
C10_2 C6_2 C7_2 C8_2 -0.24(16) . . . . ?
P2_2 C6_2 C7_2 C8_2 177.81(11) . . . . ?
Fe_2 C6_2 C7_2 C8_2 60.31(11) . . . . ?
C10_2 C6_2 C7_2 Fe_2 -60.55(9) . . . . ?
P2_2 C6_2 C7_2 Fe_2 117.50(9) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.03(19) . . . . ?
Fe_2 C7_2 C8_2 C9_2 59.34(13) . . . . ?
C6_2 C7_2 C8_2 Fe_2 -59.37(10) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.3(2) . . . . ?
Fe_2 C8_2 C9_2 C10_2 58.44(12) . . . . ?
C7_2 C8_2 C9_2 Fe_2 -58.15(12) . . . . ?
C8_2 C9_2 C10_2 C6_2 -0.44(19) . . . . ?
Fe_2 C9_2 C10_2 C6_2 58.13(10) . . . . ?
C8_2 C9_2 C10_2 Fe_2 -58.57(13) . . . . ?
C7_2 C6_2 C10_2 C9_2 0.42(16) . . . . ?
P2_2 C6_2 C10_2 C9_2 -177.46(11) . . . . ?
Fe_2 C6_2 C10_2 C9_2 -59.49(11) . . . . ?
C7_2 C6_2 C10_2 Fe_2 59.91(9) . . . . ?
P2_2 C6_2 C10_2 Fe_2 -117.97(11) . . . . ?
C6_2 P2_2 C23_2 C24_2 64.81(9) . . . . ?
C29_2 P2_2 C23_2 C24_2 169.20(8) . . . . ?
Pd_1 P2_2 C23_2 C24_2 -68.25(8) . . . . ?
C6_2 P2_2 C23_2 C28_2 -120.00(9) . . . . ?
C29_2 P2_2 C23_2 C28_2 -15.61(10) . . . . ?
Pd_1 P2_2 C23_2 C28_2 106.94(8) . . . . ?
C28_2 C23_2 C24_2 C25_2 0.0 . . . . ?
P2_2 C23_2 C24_2 C25_2 175.25(10) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.0 . . . . ?
C24_2 C25_2 C26_2 C27_2 0.0 . . . . ?
C25_2 C26_2 C27_2 C28_2 0.0 . . . . ?
C26_2 C27_2 C28_2 C23_2 0.0 . . . . ?
C24_2 C23_2 C28_2 C27_2 0.0 . . . . ?
P2_2 C23_2 C28_2 C27_2 -175.13(10) . . . . ?
C6_2 P2_2 C29_2 C30_2 39.52(9) . . . . ?
C23_2 P2_2 C29_2 C30_2 -67.19(9) . . . . ?
Pd_1 P2_2 C29_2 C30_2 171.89(7) . . . . ?
C6_2 P2_2 C29_2 C34_2 -137.67(9) . . . . ?
C23_2 P2_2 C29_2 C34_2 115.63(9) . . . . ?
Pd_1 P2_2 C29_2 C34_2 -5.30(9) . . . . ?
C34_2 C29_2 C30_2 C31_2 0.0 . . . . ?
P2_2 C29_2 C30_2 C31_2 -177.22(10) . . . . ?
C29_2 C30_2 C31_2 C32_2 0.0 . . . . ?
C30_2 C31_2 C32_2 C33_2 0.0 . . . . ?
C31_2 C32_2 C33_2 C34_2 0.0 . . . . ?
C32_2 C33_2 C34_2 C29_2 0.0 . . . . ?
C30_2 C29_2 C34_2 C33_2 0.0 . . . . ?
P2_2 C29_2 C34_2 C33_2 177.15(10) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_GT3
_database_code_depnum_ccdc_archive 'CCDC 2324442'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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         'C40 H32 Fe I N O2 P2 Pd'
_chemical_formula_sum            'C40 H32 Fe I N O2 P2 Pd'
_chemical_formula_weight         909.75

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'
Fe Fe 0.3202 0.6615 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.393(4)
_cell_length_b                   9.493(2)
_cell_length_c                   16.865(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.88(3)
_cell_angle_gamma                90
_cell_volume                     3407.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11360
_cell_measurement_theta_min      0.835
_cell_measurement_theta_max      31.082

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             1800
_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    1.361
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.973
_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            76340
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.835
_diffrn_reflns_theta_max         31.082
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14752
_reflns_number_gt                12732
_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)+(0.0457P)²+13.9381P] 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         14752
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_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 0.74816(2) 0.45692(2) 0.30177(2) 0.01723(5) Uani 1 1 d . . . . .
I_4 I 0.81794(2) 0.31918(3) 0.20716(2) 0.02665(5) Uani 1 1 d . . . . .
Fe_2 Fe 0.75779(2) 0.57705(5) 0.55009(2) 0.01832(8) Uani 1 1 d . . . . .
P1_2 P 0.67683(4) 0.58109(8) 0.36588(4) 0.01744(12) Uani 1 1 d . . . . .
C1_2 C 0.68107(14) 0.5543(3) 0.47166(17) 0.0189(5) Uani 1 1 d . . . . .
C2_2 C 0.69675(15) 0.4221(3) 0.5104(2) 0.0229(5) Uani 1 1 d . . . . .
H2_2 H 0.706851 0.337246 0.484744 0.028 Uiso 1 1 calc R U . . .
C3_2 C 0.69453(16) 0.4403(4) 0.5941(2) 0.0281(6) Uani 1 1 d . . . . .
H3_2 H 0.703354 0.370191 0.633852 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.67686(16) 0.5815(4) 0.60742(19) 0.0279(6) Uani 1 1 d . . . . .
H4_2 H 0.671755 0.622051 0.657852 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.66803(16) 0.6525(4) 0.53289(18) 0.0244(6) Uani 1 1 d . . . . .
H5_2 H 0.655681 0.747995 0.524896 0.029 Uiso 1 1 calc R U . . .
C11_2 C 0.59387(14) 0.5497(3) 0.33651(18) 0.0207(5) Uani 1 1 d . . . . .
C12_2 C 0.56487(15) 0.6048(3) 0.26498(19) 0.0226(5) Uani 1 1 d . . . . .
H12_2 H 0.586904 0.670107 0.235440 0.027 Uiso 1 1 calc R U . . .
C13_2 C 0.50438(16) 0.5651(4) 0.2369(2) 0.0258(6) Uani 1 1 d . . . . .
H13_2 H 0.485562 0.600668 0.187518 0.031 Uiso 1 1 calc R U . . .
C14_2 C 0.47101(17) 0.4725(4) 0.2814(2) 0.0284(6) Uani 1 1 d . . . . .
H14_2 H 0.429513 0.445070 0.262113 0.034 Uiso 1 1 calc R U . . .
C15_2 C 0.49860(17) 0.4206(4) 0.3540(2) 0.0279(6) Uani 1 1 d . . . . .
H15_2 H 0.475514 0.359861 0.384970 0.034 Uiso 1 1 calc R U . . .
C16_2 C 0.56003(16) 0.4578(3) 0.3809(2) 0.0241(5) Uani 1 1 d . . . . .
H16_2 H 0.579126 0.420468 0.429746 0.029 Uiso 1 1 calc R U . . .
C17_2 C 0.68853(14) 0.7690(3) 0.35169(17) 0.0196(5) Uani 1 1 d . . . . .
C18_2 C 0.64645(15) 0.8676(3) 0.37633(19) 0.0223(5) Uani 1 1 d . . . . .
H18_2 H 0.608580 0.837293 0.395879 0.027 Uiso 1 1 calc R U . . .
C19_2 C 0.66002(16) 1.0114(3) 0.3723(2) 0.0253(6) Uani 1 1 d . . . . .
H19_2 H 0.631671 1.078869 0.389839 0.030 Uiso 1 1 calc R U . . .
C20_2 C 0.71498(17) 1.0556(3) 0.3425(2) 0.0257(6) Uani 1 1 d . . . . .
H20_2 H 0.724144 1.153404 0.340295 0.031 Uiso 1 1 calc R U . . .
C21_2 C 0.75635(17) 0.9591(3) 0.3161(2) 0.0256(6) Uani 1 1 d . . . . .
H21_2 H 0.793612 0.990057 0.295282 0.031 Uiso 1 1 calc R U . . .
C22_2 C 0.74300(16) 0.8152(3) 0.32026(19) 0.0233(5) Uani 1 1 d . . . . .
H22_2 H 0.771124 0.748380 0.301598 0.028 Uiso 1 1 calc R U . . .
P2_2 P 0.83979(4) 0.48254(8) 0.39594(4) 0.01751(12) Uani 1 1 d . . . . .
C6_2 C 0.83593(14) 0.5626(3) 0.49275(17) 0.0189(5) Uani 1 1 d . . . . .
C7_2 C 0.81952(16) 0.7086(3) 0.50303(18) 0.0216(5) Uani 1 1 d . . . . .
H7_2 H 0.809956 0.774958 0.461391 0.026 Uiso 1 1 calc R U . . .
C8_2 C 0.82010(17) 0.7364(4) 0.58638(18) 0.0247(6) Uani 1 1 d . . . . .
H8_2 H 0.810674 0.823676 0.609989 0.030 Uiso 1 1 calc R U . . .
C9_2 C 0.83749(16) 0.6086(4) 0.62762(18) 0.0247(6) Uani 1 1 d . . . . .
H9_2 H 0.841461 0.596617 0.683834 0.030 Uiso 1 1 calc R U . . .
C10_2 C 0.84789(14) 0.5023(3) 0.57103(17) 0.0209(5) Uani 1 1 d . . . . .
H10_2 H 0.860508 0.408029 0.582871 0.025 Uiso 1 1 calc R U . . .
C23_2 C 0.87430(15) 0.3104(3) 0.42067(17) 0.0209(5) Uani 1 1 d . . . . .
C24_2 C 0.84290(16) 0.2171(3) 0.4670(2) 0.0238(5) Uani 1 1 d . . . . .
H24_2 H 0.805484 0.246380 0.488028 0.029 Uiso 1 1 calc R U . . .
C25_2 C 0.86591(18) 0.0818(4) 0.4825(2) 0.0287(6) Uani 1 1 d . . . . .
H25_2 H 0.844980 0.020390 0.515523 0.034 Uiso 1 1 calc R U . . .
C26_2 C 0.9193(2) 0.0363(4) 0.4499(3) 0.0348(8) Uani 1 1 d . . . . .
H26_2 H 0.934268 -0.057121 0.458943 0.042 Uiso 1 1 calc R U . . .
C27_2 C 0.9506(2) 0.1282(4) 0.4040(2) 0.0363(8) Uani 1 1 d . . . . .
H27_2 H 0.987517 0.097648 0.382309 0.044 Uiso 1 1 calc R U . . .
C28_2 C 0.92864(18) 0.2651(4) 0.3892(2) 0.0291(6) Uani 1 1 d . . . . .
H28_2 H 0.950676 0.327211 0.357739 0.035 Uiso 1 1 calc R U . . .
C29_2 C 0.90378(14) 0.5871(3) 0.36222(17) 0.0199(5) Uani 1 1 d . . . . .
C30_2 C 0.95581(15) 0.6206(4) 0.41652(19) 0.0252(6) Uani 1 1 d . . . . .
H30_2 H 0.958052 0.585271 0.469443 0.030 Uiso 1 1 calc R U . . .
C31_2 C 1.00421(16) 0.7050(4) 0.3938(2) 0.0280(6) Uani 1 1 d . . . . .
H31_2 H 1.039191 0.727265 0.431067 0.034 Uiso 1 1 calc R U . . .
C32_2 C 1.00090(16) 0.7566(4) 0.3160(2) 0.0298(7) Uani 1 1 d . . . . .
H32_2 H 1.034194 0.812152 0.299593 0.036 Uiso 1 1 calc R U . . .
C33_2 C 0.94882(17) 0.7264(4) 0.2626(2) 0.0296(7) Uani 1 1 d . . . . .
H33_2 H 0.946030 0.764171 0.210173 0.036 Uiso 1 1 calc R U . . .
C34_2 C 0.90090(15) 0.6418(4) 0.28509(18) 0.0236(5) Uani 1 1 d . . . . .
H34_2 H 0.865826 0.620871 0.247747 0.028 Uiso 1 1 calc R U . . .
C2_3 C 0.67429(17) 0.4978(4) 0.1444(2) 0.0272(6) Uani 1 1 d . . . . .
H2_3 H 0.705049 0.568300 0.138741 0.033 Uiso 1 1 calc R U . . .
C3_3 C 0.67713(14) 0.4218(3) 0.21367(17) 0.0204(5) Uani 1 1 d . . . . .
C4_3 C 0.63151(15) 0.3183(3) 0.22090(18) 0.0219(5) Uani 1 1 d . . . . .
H4_3 H 0.632871 0.264874 0.268686 0.026 Uiso 1 1 calc R U . . .
C1_3 C 0.62693(18) 0.4743(4) 0.0813(2) 0.0284(6) Uani 1 1 d . . . . .
H1_3 H 0.625373 0.528225 0.033690 0.034 Uiso 1 1 calc R U . . .
C5_3 C 0.58422(15) 0.2916(3) 0.1598(2) 0.0235(5) Uani 1 1 d . . . . .
H5_3 H 0.553590 0.220785 0.165426 0.028 Uiso 1 1 calc R U . . .
C6_3 C 0.58284(15) 0.3708(4) 0.09053(19) 0.0240(5) Uani 1 1 d . . . . .
N1_3 N 0.53374(14) 0.3417(3) 0.02619(18) 0.0273(5) Uani 1 1 d . . . . .
O1_3 O 0.48964(14) 0.2658(3) 0.03960(19) 0.0369(6) Uani 1 1 d . . . . .
O2_3 O 0.53850(14) 0.3956(4) -0.03941(16) 0.0363(6) 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_3 2.041(3) . ?
Pd_1 P1_2 2.2858(9) . ?
Pd_1 P2_2 2.4057(11) . ?
Pd_1 I_4 2.6404(6) . ?
Fe_2 C1_2 2.011(3) . ?
Fe_2 C6_2 2.020(3) . ?
Fe_2 C2_2 2.034(3) . ?
Fe_2 C7_2 2.037(3) . ?
Fe_2 C5_2 2.042(3) . ?
Fe_2 C10_2 2.050(3) . ?
Fe_2 C9_2 2.062(3) . ?
Fe_2 C3_2 2.067(3) . ?
Fe_2 C8_2 2.067(3) . ?
Fe_2 C4_2 2.068(3) . ?
P1_2 C1_2 1.795(3) . ?
P1_2 C11_2 1.818(3) . ?
P1_2 C17_2 1.821(3) . ?
C1_2 C2_2 1.439(4) . ?
C1_2 C5_2 1.439(4) . ?
C2_2 C3_2 1.427(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.416(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.422(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C11_2 C16_2 1.399(5) . ?
C11_2 C12_2 1.400(4) . ?
C12_2 C13_2 1.384(5) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.397(5) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.394(5) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.391(5) . ?
C15_2 H15_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.391(4) . ?
C17_2 C22_2 1.399(5) . ?
C18_2 C19_2 1.399(4) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.390(5) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.379(5) . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.398(5) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
P2_2 C6_2 1.810(3) . ?
P2_2 C23_2 1.824(3) . ?
P2_2 C29_2 1.828(3) . ?
C6_2 C10_2 1.438(4) . ?
C6_2 C7_2 1.444(4) . ?
C7_2 C8_2 1.429(4) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.428(5) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.422(5) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C23_2 C28_2 1.395(5) . ?
C23_2 C24_2 1.397(5) . ?
C24_2 C25_2 1.391(5) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.386(6) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.382(6) . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.396(5) . ?
C27_2 H27_2 0.9500 . ?
C28_2 H28_2 0.9500 . ?
C29_2 C34_2 1.396(4) . ?
C29_2 C30_2 1.404(4) . ?
C30_2 C31_2 1.393(5) . ?
C30_2 H30_2 0.9500 . ?
C31_2 C32_2 1.396(5) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.389(5) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.386(5) . ?
C33_2 H33_2 0.9500 . ?
C34_2 H34_2 0.9500 . ?
C2_3 C3_3 1.369(5) . ?
C2_3 C1_3 1.410(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.399(4) . ?
C4_3 C5_3 1.391(4) . ?
C4_3 H4_3 0.9500 . ?
C1_3 C6_3 1.382(5) . ?
C1_3 H1_3 0.9500 . ?
C5_3 C6_3 1.387(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 N1_3 1.457(4) . ?
N1_3 O1_3 1.226(4) . ?
N1_3 O2_3 1.233(4) . ?

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_3 Pd_1 P1_2 86.86(9) . . ?
C3_3 Pd_1 P2_2 173.13(9) . . ?
P1_2 Pd_1 P2_2 100.01(3) . . ?
C3_3 Pd_1 I_4 84.50(9) . . ?
P1_2 Pd_1 I_4 170.87(2) . . ?
P2_2 Pd_1 I_4 88.63(2) . . ?
C1_2 Fe_2 C6_2 109.73(12) . . ?
C1_2 Fe_2 C2_2 41.67(12) . . ?
C6_2 Fe_2 C2_2 109.17(13) . . ?
C1_2 Fe_2 C7_2 109.12(12) . . ?
C6_2 Fe_2 C7_2 41.72(12) . . ?
C2_2 Fe_2 C7_2 137.33(13) . . ?
C1_2 Fe_2 C5_2 41.59(12) . . ?
C6_2 Fe_2 C5_2 140.19(12) . . ?
C2_2 Fe_2 C5_2 69.16(14) . . ?
C7_2 Fe_2 C5_2 111.56(14) . . ?
C1_2 Fe_2 C10_2 139.96(12) . . ?
C6_2 Fe_2 C10_2 41.36(11) . . ?
C2_2 Fe_2 C10_2 111.52(13) . . ?
C7_2 Fe_2 C10_2 69.13(13) . . ?
C5_2 Fe_2 C10_2 178.25(12) . . ?
C1_2 Fe_2 C9_2 177.33(13) . . ?
C6_2 Fe_2 C9_2 69.04(12) . . ?
C2_2 Fe_2 C9_2 140.82(13) . . ?
C7_2 Fe_2 C9_2 68.34(13) . . ?
C5_2 Fe_2 C9_2 138.05(14) . . ?
C10_2 Fe_2 C9_2 40.47(13) . . ?
C1_2 Fe_2 C3_2 69.43(13) . . ?
C6_2 Fe_2 C3_2 137.20(14) . . ?
C2_2 Fe_2 C3_2 40.73(14) . . ?
C7_2 Fe_2 C3_2 178.06(14) . . ?
C5_2 Fe_2 C3_2 68.32(14) . . ?
C10_2 Fe_2 C3_2 111.05(13) . . ?
C9_2 Fe_2 C3_2 113.13(13) . . ?
C1_2 Fe_2 C8_2 137.00(13) . . ?
C6_2 Fe_2 C8_2 69.58(13) . . ?
C2_2 Fe_2 C8_2 178.04(13) . . ?
C7_2 Fe_2 C8_2 40.75(12) . . ?
C5_2 Fe_2 C8_2 110.74(14) . . ?
C10_2 Fe_2 C8_2 68.64(14) . . ?
C9_2 Fe_2 C8_2 40.48(14) . . ?
C3_2 Fe_2 C8_2 141.19(14) . . ?
C1_2 Fe_2 C4_2 69.14(13) . . ?
C6_2 Fe_2 C4_2 177.16(15) . . ?
C2_2 Fe_2 C4_2 68.19(15) . . ?
C7_2 Fe_2 C4_2 140.99(15) . . ?
C5_2 Fe_2 C4_2 40.47(13) . . ?
C10_2 Fe_2 C4_2 138.05(13) . . ?
C9_2 Fe_2 C4_2 112.21(13) . . ?
C3_2 Fe_2 C4_2 40.06(16) . . ?
C8_2 Fe_2 C4_2 113.08(15) . . ?
C1_2 P1_2 C11_2 101.31(15) . . ?
C1_2 P1_2 C17_2 106.00(13) . . ?
C11_2 P1_2 C17_2 105.58(14) . . ?
C1_2 P1_2 Pd_1 115.40(10) . . ?
C11_2 P1_2 Pd_1 117.83(11) . . ?
C17_2 P1_2 Pd_1 109.62(11) . . ?
C2_2 C1_2 C5_2 107.0(3) . . ?
C2_2 C1_2 P1_2 124.1(2) . . ?
C5_2 C1_2 P1_2 128.9(2) . . ?
C2_2 C1_2 Fe_2 70.01(17) . . ?
C5_2 C1_2 Fe_2 70.35(17) . . ?
P1_2 C1_2 Fe_2 126.38(17) . . ?
C3_2 C2_2 C1_2 108.3(3) . . ?
C3_2 C2_2 Fe_2 70.9(2) . . ?
C1_2 C2_2 Fe_2 68.33(17) . . ?
C3_2 C2_2 H2_2 125.9 . . ?
C1_2 C2_2 H2_2 125.9 . . ?
Fe_2 C2_2 H2_2 126.5 . . ?
C4_2 C3_2 C2_2 107.9(3) . . ?
C4_2 C3_2 Fe_2 70.0(2) . . ?
C2_2 C3_2 Fe_2 68.39(18) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
Fe_2 C3_2 H3_2 127.1 . . ?
C3_2 C4_2 C5_2 108.8(3) . . ?
C3_2 C4_2 Fe_2 69.93(19) . . ?
C5_2 C4_2 Fe_2 68.79(19) . . ?
C3_2 C4_2 H4_2 125.6 . . ?
C5_2 C4_2 H4_2 125.6 . . ?
Fe_2 C4_2 H4_2 127.3 . . ?
C4_2 C5_2 C1_2 108.0(3) . . ?
C4_2 C5_2 Fe_2 70.74(19) . . ?
C1_2 C5_2 Fe_2 68.06(17) . . ?
C4_2 C5_2 H5_2 126.0 . . ?
C1_2 C5_2 H5_2 126.0 . . ?
Fe_2 C5_2 H5_2 126.8 . . ?
C16_2 C11_2 C12_2 119.1(3) . . ?
C16_2 C11_2 P1_2 120.1(2) . . ?
C12_2 C11_2 P1_2 120.5(2) . . ?
C13_2 C12_2 C11_2 120.6(3) . . ?
C13_2 C12_2 H12_2 119.7 . . ?
C11_2 C12_2 H12_2 119.7 . . ?
C12_2 C13_2 C14_2 120.0(3) . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C15_2 C14_2 C13_2 120.0(3) . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C14_2 119.9(3) . . ?
C16_2 C15_2 H15_2 120.1 . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C15_2 C16_2 C11_2 120.5(3) . . ?
C15_2 C16_2 H16_2 119.8 . . ?
C11_2 C16_2 H16_2 119.8 . . ?
C18_2 C17_2 C22_2 119.5(3) . . ?
C18_2 C17_2 P1_2 121.2(2) . . ?
C22_2 C17_2 P1_2 119.2(2) . . ?
C17_2 C18_2 C19_2 119.9(3) . . ?
C17_2 C18_2 H18_2 120.1 . . ?
C19_2 C18_2 H18_2 120.1 . . ?
C20_2 C19_2 C18_2 120.0(3) . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C21_2 C20_2 C19_2 120.7(3) . . ?
C21_2 C20_2 H20_2 119.7 . . ?
C19_2 C20_2 H20_2 119.7 . . ?
C20_2 C21_2 C22_2 119.5(3) . . ?
C20_2 C21_2 H21_2 120.3 . . ?
C22_2 C21_2 H21_2 120.3 . . ?
C21_2 C22_2 C17_2 120.5(3) . . ?
C21_2 C22_2 H22_2 119.8 . . ?
C17_2 C22_2 H22_2 119.8 . . ?
C6_2 P2_2 C23_2 102.99(14) . . ?
C6_2 P2_2 C29_2 99.06(14) . . ?
C23_2 P2_2 C29_2 105.01(15) . . ?
C6_2 P2_2 Pd_1 121.91(10) . . ?
C23_2 P2_2 Pd_1 110.11(10) . . ?
C29_2 P2_2 Pd_1 115.79(10) . . ?
C10_2 C6_2 C7_2 107.1(3) . . ?
C10_2 C6_2 P2_2 129.8(2) . . ?
C7_2 C6_2 P2_2 123.0(2) . . ?
C10_2 C6_2 Fe_2 70.46(17) . . ?
C7_2 C6_2 Fe_2 69.76(17) . . ?
P2_2 C6_2 Fe_2 125.22(16) . . ?
C8_2 C7_2 C6_2 108.5(3) . . ?
C8_2 C7_2 Fe_2 70.76(19) . . ?
C6_2 C7_2 Fe_2 68.52(17) . . ?
C8_2 C7_2 H7_2 125.7 . . ?
C6_2 C7_2 H7_2 125.7 . . ?
Fe_2 C7_2 H7_2 126.5 . . ?
C9_2 C8_2 C7_2 107.3(3) . . ?
C9_2 C8_2 Fe_2 69.56(19) . . ?
C7_2 C8_2 Fe_2 68.48(18) . . ?
C9_2 C8_2 H8_2 126.3 . . ?
C7_2 C8_2 H8_2 126.3 . . ?
Fe_2 C8_2 H8_2 127.2 . . ?
C10_2 C9_2 C8_2 109.1(3) . . ?
C10_2 C9_2 Fe_2 69.34(17) . . ?
C8_2 C9_2 Fe_2 69.96(18) . . ?
C10_2 C9_2 H9_2 125.5 . . ?
C8_2 C9_2 H9_2 125.5 . . ?
Fe_2 C9_2 H9_2 126.8 . . ?
C9_2 C10_2 C6_2 108.0(3) . . ?
C9_2 C10_2 Fe_2 70.19(19) . . ?
C6_2 C10_2 Fe_2 68.18(17) . . ?
C9_2 C10_2 H10_2 126.0 . . ?
C6_2 C10_2 H10_2 126.0 . . ?
Fe_2 C10_2 H10_2 127.2 . . ?
C28_2 C23_2 C24_2 119.0(3) . . ?
C28_2 C23_2 P2_2 121.5(3) . . ?
C24_2 C23_2 P2_2 119.3(2) . . ?
C25_2 C24_2 C23_2 120.6(3) . . ?
C25_2 C24_2 H24_2 119.7 . . ?
C23_2 C24_2 H24_2 119.7 . . ?
C26_2 C25_2 C24_2 120.2(3) . . ?
C26_2 C25_2 H25_2 119.9 . . ?
C24_2 C25_2 H25_2 119.9 . . ?
C27_2 C26_2 C25_2 119.4(3) . . ?
C27_2 C26_2 H26_2 120.3 . . ?
C25_2 C26_2 H26_2 120.3 . . ?
C26_2 C27_2 C28_2 121.0(4) . . ?
C26_2 C27_2 H27_2 119.5 . . ?
C28_2 C27_2 H27_2 119.5 . . ?
C23_2 C28_2 C27_2 119.8(3) . . ?
C23_2 C28_2 H28_2 120.1 . . ?
C27_2 C28_2 H28_2 120.1 . . ?
C34_2 C29_2 C30_2 118.7(3) . . ?
C34_2 C29_2 P2_2 121.9(2) . . ?
C30_2 C29_2 P2_2 119.3(2) . . ?
C31_2 C30_2 C29_2 120.9(3) . . ?
C31_2 C30_2 H30_2 119.6 . . ?
C29_2 C30_2 H30_2 119.6 . . ?
C30_2 C31_2 C32_2 119.5(3) . . ?
C30_2 C31_2 H31_2 120.3 . . ?
C32_2 C31_2 H31_2 120.3 . . ?
C33_2 C32_2 C31_2 119.8(3) . . ?
C33_2 C32_2 H32_2 120.1 . . ?
C31_2 C32_2 H32_2 120.1 . . ?
C34_2 C33_2 C32_2 120.6(3) . . ?
C34_2 C33_2 H33_2 119.7 . . ?
C32_2 C33_2 H33_2 119.7 . . ?
C33_2 C34_2 C29_2 120.5(3) . . ?
C33_2 C34_2 H34_2 119.7 . . ?
C29_2 C34_2 H34_2 119.7 . . ?
C3_3 C2_3 C1_3 121.7(3) . . ?
C3_3 C2_3 H2_3 119.1 . . ?
C1_3 C2_3 H2_3 119.1 . . ?
C2_3 C3_3 C4_3 118.3(3) . . ?
C2_3 C3_3 Pd_1 120.0(2) . . ?
C4_3 C3_3 Pd_1 121.7(2) . . ?
C5_3 C4_3 C3_3 121.6(3) . . ?
C5_3 C4_3 H4_3 119.2 . . ?
C3_3 C4_3 H4_3 119.2 . . ?
C6_3 C1_3 C2_3 118.3(3) . . ?
C6_3 C1_3 H1_3 120.9 . . ?
C2_3 C1_3 H1_3 120.9 . . ?
C6_3 C5_3 C4_3 118.4(3) . . ?
C6_3 C5_3 H5_3 120.8 . . ?
C4_3 C5_3 H5_3 120.8 . . ?
C1_3 C6_3 C5_3 121.6(3) . . ?
C1_3 C6_3 N1_3 119.9(3) . . ?
C5_3 C6_3 N1_3 118.4(3) . . ?
O1_3 N1_3 O2_3 123.0(3) . . ?
O1_3 N1_3 C6_3 118.9(3) . . ?
O2_3 N1_3 C6_3 118.0(3) . . ?

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
C11_2 P1_2 C1_2 C2_2 93.3(3) . . . . ?
C17_2 P1_2 C1_2 C2_2 -156.7(3) . . . . ?
Pd_1 P1_2 C1_2 C2_2 -35.2(3) . . . . ?
C11_2 P1_2 C1_2 C5_2 -84.2(3) . . . . ?
C17_2 P1_2 C1_2 C5_2 25.8(3) . . . . ?
Pd_1 P1_2 C1_2 C5_2 147.3(3) . . . . ?
C11_2 P1_2 C1_2 Fe_2 -177.52(18) . . . . ?
C17_2 P1_2 C1_2 Fe_2 -67.5(2) . . . . ?
Pd_1 P1_2 C1_2 Fe_2 54.0(2) . . . . ?
C5_2 C1_2 C2_2 C3_2 -1.1(4) . . . . ?
P1_2 C1_2 C2_2 C3_2 -179.1(2) . . . . ?
Fe_2 C1_2 C2_2 C3_2 59.8(2) . . . . ?
C5_2 C1_2 C2_2 Fe_2 -61.0(2) . . . . ?
P1_2 C1_2 C2_2 Fe_2 121.1(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.8(4) . . . . ?
Fe_2 C2_2 C3_2 C4_2 59.0(2) . . . . ?
C1_2 C2_2 C3_2 Fe_2 -58.2(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.1(4) . . . . ?
Fe_2 C3_2 C4_2 C5_2 57.9(2) . . . . ?
C2_2 C3_2 C4_2 Fe_2 -58.0(2) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.6(4) . . . . ?
Fe_2 C4_2 C5_2 C1_2 58.0(2) . . . . ?
C3_2 C4_2 C5_2 Fe_2 -58.6(2) . . . . ?
C2_2 C1_2 C5_2 C4_2 1.1(4) . . . . ?
P1_2 C1_2 C5_2 C4_2 178.9(3) . . . . ?
Fe_2 C1_2 C5_2 C4_2 -59.7(2) . . . . ?
C2_2 C1_2 C5_2 Fe_2 60.7(2) . . . . ?
P1_2 C1_2 C5_2 Fe_2 -121.4(3) . . . . ?
C1_2 P1_2 C11_2 C16_2 -29.0(3) . . . . ?
C17_2 P1_2 C11_2 C16_2 -139.4(3) . . . . ?
Pd_1 P1_2 C11_2 C16_2 97.9(3) . . . . ?
C1_2 P1_2 C11_2 C12_2 157.8(3) . . . . ?
C17_2 P1_2 C11_2 C12_2 47.5(3) . . . . ?
Pd_1 P1_2 C11_2 C12_2 -75.3(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -2.4(5) . . . . ?
P1_2 C11_2 C12_2 C13_2 170.9(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 2.0(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.1(5) . . . . ?
C13_2 C14_2 C15_2 C16_2 -1.9(6) . . . . ?
C14_2 C15_2 C16_2 C11_2 1.5(5) . . . . ?
C12_2 C11_2 C16_2 C15_2 0.6(5) . . . . ?
P1_2 C11_2 C16_2 C15_2 -172.7(3) . . . . ?
C1_2 P1_2 C17_2 C18_2 -62.8(3) . . . . ?
C11_2 P1_2 C17_2 C18_2 44.2(3) . . . . ?
Pd_1 P1_2 C17_2 C18_2 172.0(2) . . . . ?
C1_2 P1_2 C17_2 C22_2 112.9(3) . . . . ?
C11_2 P1_2 C17_2 C22_2 -140.1(2) . . . . ?
Pd_1 P1_2 C17_2 C22_2 -12.2(3) . . . . ?
C22_2 C17_2 C18_2 C19_2 -2.4(4) . . . . ?
P1_2 C17_2 C18_2 C19_2 173.4(2) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.0(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.6(5) . . . . ?
C19_2 C20_2 C21_2 C22_2 -0.7(5) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.7(5) . . . . ?
C18_2 C17_2 C22_2 C21_2 2.2(5) . . . . ?
P1_2 C17_2 C22_2 C21_2 -173.6(3) . . . . ?
C23_2 P2_2 C6_2 C10_2 -8.2(3) . . . . ?
C29_2 P2_2 C6_2 C10_2 -116.0(3) . . . . ?
Pd_1 P2_2 C6_2 C10_2 115.8(3) . . . . ?
C23_2 P2_2 C6_2 C7_2 171.2(3) . . . . ?
C29_2 P2_2 C6_2 C7_2 63.4(3) . . . . ?
Pd_1 P2_2 C6_2 C7_2 -64.8(3) . . . . ?
C23_2 P2_2 C6_2 Fe_2 -101.4(2) . . . . ?
C29_2 P2_2 C6_2 Fe_2 150.79(18) . . . . ?
Pd_1 P2_2 C6_2 Fe_2 22.6(2) . . . . ?
C10_2 C6_2 C7_2 C8_2 -1.2(4) . . . . ?
P2_2 C6_2 C7_2 C8_2 179.2(2) . . . . ?
Fe_2 C6_2 C7_2 C8_2 59.7(2) . . . . ?
C10_2 C6_2 C7_2 Fe_2 -60.9(2) . . . . ?
P2_2 C6_2 C7_2 Fe_2 119.6(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.6(4) . . . . ?
Fe_2 C7_2 C8_2 C9_2 58.9(2) . . . . ?
C6_2 C7_2 C8_2 Fe_2 -58.3(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.2(4) . . . . ?
Fe_2 C8_2 C9_2 C10_2 58.4(2) . . . . ?
C7_2 C8_2 C9_2 Fe_2 -58.2(2) . . . . ?
C8_2 C9_2 C10_2 C6_2 -1.0(4) . . . . ?
Fe_2 C9_2 C10_2 C6_2 57.9(2) . . . . ?
C8_2 C9_2 C10_2 Fe_2 -58.8(2) . . . . ?
C7_2 C6_2 C10_2 C9_2 1.3(3) . . . . ?
P2_2 C6_2 C10_2 C9_2 -179.2(2) . . . . ?
Fe_2 C6_2 C10_2 C9_2 -59.1(2) . . . . ?
C7_2 C6_2 C10_2 Fe_2 60.4(2) . . . . ?
P2_2 C6_2 C10_2 Fe_2 -120.1(3) . . . . ?
C6_2 P2_2 C23_2 C28_2 -124.6(3) . . . . ?
C29_2 P2_2 C23_2 C28_2 -21.4(3) . . . . ?
Pd_1 P2_2 C23_2 C28_2 103.9(3) . . . . ?
C6_2 P2_2 C23_2 C24_2 60.7(3) . . . . ?
C29_2 P2_2 C23_2 C24_2 163.9(2) . . . . ?
Pd_1 P2_2 C23_2 C24_2 -70.8(3) . . . . ?
C28_2 C23_2 C24_2 C25_2 1.0(5) . . . . ?
P2_2 C23_2 C24_2 C25_2 175.8(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 -2.2(5) . . . . ?
C24_2 C25_2 C26_2 C27_2 2.1(6) . . . . ?
C25_2 C26_2 C27_2 C28_2 -1.0(7) . . . . ?
C24_2 C23_2 C28_2 C27_2 0.2(5) . . . . ?
P2_2 C23_2 C28_2 C27_2 -174.5(3) . . . . ?
C26_2 C27_2 C28_2 C23_2 -0.2(6) . . . . ?
C6_2 P2_2 C29_2 C34_2 -135.6(3) . . . . ?
C23_2 P2_2 C29_2 C34_2 118.2(3) . . . . ?
Pd_1 P2_2 C29_2 C34_2 -3.4(3) . . . . ?
C6_2 P2_2 C29_2 C30_2 40.6(3) . . . . ?
C23_2 P2_2 C29_2 C30_2 -65.6(3) . . . . ?
Pd_1 P2_2 C29_2 C30_2 172.7(2) . . . . ?
C34_2 C29_2 C30_2 C31_2 -1.0(5) . . . . ?
P2_2 C29_2 C30_2 C31_2 -177.3(3) . . . . ?
C29_2 C30_2 C31_2 C32_2 -0.1(6) . . . . ?
C30_2 C31_2 C32_2 C33_2 1.6(6) . . . . ?
C31_2 C32_2 C33_2 C34_2 -2.0(6) . . . . ?
C32_2 C33_2 C34_2 C29_2 0.9(6) . . . . ?
C30_2 C29_2 C34_2 C33_2 0.6(5) . . . . ?
P2_2 C29_2 C34_2 C33_2 176.8(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.1(5) . . . . ?
C1_3 C2_3 C3_3 Pd_1 178.3(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.1(5) . . . . ?
Pd_1 C3_3 C4_3 C5_3 -178.0(2) . . . . ?
C3_3 C2_3 C1_3 C6_3 -0.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.2(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.3(6) . . . . ?
C2_3 C1_3 C6_3 N1_3 -179.0(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -0.1(5) . . . . ?
C4_3 C5_3 C6_3 N1_3 179.3(3) . . . . ?
C1_3 C6_3 N1_3 O1_3 -168.8(4) . . . . ?
C5_3 C6_3 N1_3 O1_3 11.8(5) . . . . ?
C1_3 C6_3 N1_3 O2_3 10.8(5) . . . . ?
C5_3 C6_3 N1_3 O2_3 -168.5(3) . . . . ?

_refine_diff_density_max         1.768
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_GT1
_database_code_depnum_ccdc_archive 'CCDC 2324443'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-17 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         
'C42 H32 I N O3 P2 Pd, 0.375(C4 H10 O), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C44 H36.75 Cl I N O3.38 P2 Pd'
_chemical_formula_weight         964.18

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'
I I -0.6665 1.4278 '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'
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'
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'
Cl Cl 0.1198 0.1216 '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                   34.741(7)
_cell_length_b                   10.714(2)
_cell_length_c                   25.823(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.48(3)
_cell_angle_gamma                90
_cell_volume                     8603(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68618
_cell_measurement_theta_min      1.142
_cell_measurement_theta_max      31.080

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             3846
_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    0.906
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.982
_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            97763
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.142
_diffrn_reflns_theta_max         31.080
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18733
_reflns_number_gt                17229
_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 and Ufactors=1.5Ueq for methyl groups. Anisotropic thermal
motion modeling has been applied to all non-solvent atoms. Geometric restrains
(DFIX, DANG, FLAT, SAME) have been used for disordered solvent molecules
found in crystal voids. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+27.1577P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00123(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18733
_refine_ls_number_parameters     541
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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 0.87159(2) 0.62782(2) 0.40804(2) 0.01900(4) Uani 1 1 d . . . . .
I_3 I 0.82668(2) 0.41999(2) 0.38018(2) 0.03454(5) Uani 1 1 d . . . . .
C28_2 C 0.93852(7) 0.9970(2) 0.39183(10) 0.0268(4) Uani 1 1 d . . . . .
H28_2 H 0.966234 0.963723 0.401512 0.032 Uiso 1 1 calc R U . . .
C27_2 C 0.92650(8) 1.1095(2) 0.36196(12) 0.0318(4) Uani 1 1 d . . . . .
H27_2 H 0.945846 1.151808 0.351134 0.038 Uiso 1 1 calc R U . . .
C26_2 C 0.88627(8) 1.1600(2) 0.34796(12) 0.0331(5) Uani 1 1 d . . . . .
H26_2 H 0.877921 1.236416 0.327239 0.040 Uiso 1 1 calc R U . . .
C25_2 C 0.85825(8) 1.0983(2) 0.36436(12) 0.0307(4) Uani 1 1 d . . . . .
H25_2 H 0.830702 1.132566 0.354965 0.037 Uiso 1 1 calc R U . . .
C24_2 C 0.87053(6) 0.98688(19) 0.39438(9) 0.0232(3) Uani 1 1 d . . . . .
C23_2 C 0.91057(6) 0.93190(18) 0.40793(9) 0.0214(3) Uani 1 1 d . . . . .
P10_2 P 0.92417(2) 0.77873(5) 0.44241(2) 0.01840(8) Uani 1 1 d . . . . .
C17_2 C 0.97605(6) 0.74438(18) 0.44266(9) 0.0217(3) Uani 1 1 d . . . . .
C18_2 C 1.01357(7) 0.7328(2) 0.49474(10) 0.0289(4) Uani 1 1 d . . . . .
H18_2 H 1.012327 0.744428 0.530435 0.035 Uiso 1 1 calc R U . . .
C19_2 C 1.05282(8) 0.7045(3) 0.49478(13) 0.0372(5) Uani 1 1 d . . . . .
H19_2 H 1.078058 0.697113 0.530423 0.045 Uiso 1 1 calc R U . . .
C20_2 C 1.05509(8) 0.6871(3) 0.44323(15) 0.0380(6) Uani 1 1 d . . . . .
H20_2 H 1.081732 0.666587 0.443361 0.046 Uiso 1 1 calc R U . . .
C21_2 C 1.01807(9) 0.6998(3) 0.39094(14) 0.0378(5) Uani 1 1 d . . . . .
H21_2 H 1.019612 0.688813 0.355409 0.045 Uiso 1 1 calc R U . . .
C22_2 C 0.97886(8) 0.7287(2) 0.39060(11) 0.0298(4) Uani 1 1 d . . . . .
H22_2 H 0.953847 0.737727 0.354812 0.036 Uiso 1 1 calc R U . . .
C11_2 C 0.93939(6) 0.80500(19) 0.51870(8) 0.0209(3) Uani 1 1 d . . . . .
C12_2 C 0.94327(6) 0.7001(2) 0.55291(9) 0.0248(3) Uani 1 1 d . . . . .
H12_2 H 0.938035 0.619178 0.536081 0.030 Uiso 1 1 calc R U . . .
C13_2 C 0.95484(7) 0.7141(3) 0.61173(10) 0.0309(4) Uani 1 1 d . . . . .
H13_2 H 0.957271 0.642738 0.634819 0.037 Uiso 1 1 calc R U . . .
C14_2 C 0.96278(8) 0.8318(3) 0.63657(10) 0.0344(5) Uani 1 1 d . . . . .
H14_2 H 0.970558 0.841160 0.676604 0.041 Uiso 1 1 calc R U . . .
C15_2 C 0.95937(8) 0.9357(3) 0.60293(11) 0.0319(4) Uani 1 1 d . . . . .
H15_2 H 0.964917 1.016247 0.620142 0.038 Uiso 1 1 calc R U . . .
C16_2 C 0.94784(7) 0.9236(2) 0.54392(9) 0.0246(3) Uani 1 1 d . . . . .
H16_2 H 0.945772 0.995264 0.521172 0.030 Uiso 1 1 calc R U . . .
C48_2 C 0.74095(7) 0.7967(2) 0.40070(11) 0.0310(4) Uani 1 1 d . . . . .
H48_2 H 0.746575 0.811091 0.439735 0.037 Uiso 1 1 calc R U . . .
C47_2 C 0.70187(9) 0.8335(3) 0.35606(15) 0.0452(7) Uani 1 1 d . . . . .
H47_2 H 0.680234 0.868771 0.364549 0.054 Uiso 1 1 calc R U . . .
C46_2 C 0.69461(13) 0.8185(6) 0.29920(17) 0.0817(19) Uani 1 1 d . . . . .
H46_2 H 0.668477 0.847014 0.268575 0.098 Uiso 1 1 calc R U . . .
C45_2 C 0.72547(15) 0.7620(7) 0.28699(17) 0.104(3) Uani 1 1 d . . . . .
H45_2 H 0.720386 0.751573 0.247927 0.124 Uiso 1 1 calc R U . . .
C44_2 C 0.76390(11) 0.7205(5) 0.33162(13) 0.0627(13) Uani 1 1 d . . . . .
H44_2 H 0.784561 0.679591 0.322879 0.075 Uiso 1 1 calc R U . . .
C43_2 C 0.77210(6) 0.7384(2) 0.38853(10) 0.0264(4) Uani 1 1 d . . . . .
P30_2 P 0.82448(2) 0.69759(5) 0.44735(2) 0.02056(9) Uani 1 1 d . . . . .
C37_2 C 0.83624(6) 0.84174(19) 0.48949(9) 0.0221(3) Uani 1 1 d . . . . .
C38_2 C 0.84403(6) 0.94663(19) 0.46359(9) 0.0228(3) Uani 1 1 d . . . . .
C39_2 C 0.85210(7) 1.0635(2) 0.48969(11) 0.0286(4) Uani 1 1 d . . . . .
H39_2 H 0.856419 1.134196 0.470723 0.034 Uiso 1 1 calc R U . . .
C40_2 C 0.85369(8) 1.0742(2) 0.54434(12) 0.0329(5) Uani 1 1 d . . . . .
H40_2 H 0.859534 1.153026 0.563131 0.039 Uiso 1 1 calc R U . . .
C41_2 C 0.84681(8) 0.9706(2) 0.57181(11) 0.0321(4) Uani 1 1 d . . . . .
H41_2 H 0.848239 0.978834 0.609260 0.039 Uiso 1 1 calc R U . . .
C42_2 C 0.83783(7) 0.8547(2) 0.54422(10) 0.0268(4) Uani 1 1 d . . . . .
H42_2 H 0.832766 0.784389 0.562737 0.032 Uiso 1 1 calc R U . . .
C31_2 C 0.81323(7) 0.58294(19) 0.49115(10) 0.0245(3) Uani 1 1 d . . . . .
C32_2 C 0.84738(7) 0.5369(2) 0.54090(11) 0.0291(4) Uani 1 1 d . . . . .
H32_2 H 0.875205 0.572137 0.553448 0.035 Uiso 1 1 calc R U . . .
C33_2 C 0.84136(9) 0.4402(2) 0.57246(12) 0.0342(5) Uani 1 1 d . . . . .
H33_2 H 0.864902 0.410135 0.606434 0.041 Uiso 1 1 calc R U . . .
C34_2 C 0.80086(10) 0.3878(3) 0.55420(16) 0.0406(6) Uani 1 1 d . . . . .
H34_2 H 0.796725 0.320631 0.575223 0.049 Uiso 1 1 calc R U . . .
C35_2 C 0.76642(10) 0.4337(3) 0.50516(17) 0.0427(6) Uani 1 1 d . . . . .
H35_2 H 0.738581 0.398898 0.493119 0.051 Uiso 1 1 calc R U . . .
C36_2 C 0.77244(8) 0.5302(2) 0.47359(13) 0.0338(5) Uani 1 1 d . . . . .
H36_2 H 0.748744 0.560581 0.439878 0.041 Uiso 1 1 calc R U . . .
O0_2 O 0.84151(5) 0.92506(14) 0.40900(7) 0.0242(3) Uani 1 1 d . . . . .
C2_4 C 0.92834(7) 0.4770(2) 0.36953(11) 0.0275(4) Uani 1 1 d . . . . .
H2_4 H 0.941155 0.443102 0.407499 0.033 Uiso 1 1 calc R U . A 1
C3_4 C 0.89655(6) 0.56703(19) 0.35541(9) 0.0232(3) Uani 1 1 d . . . . .
C4_4 C 0.87830(7) 0.6173(3) 0.29919(10) 0.0307(4) Uani 1 1 d . . . . .
H4_4 H 0.855933 0.677339 0.288591 0.037 Uiso 1 1 calc R U . B 1
C1A_4 C 0.94195(8) 0.4351(2) 0.32900(13) 0.0336(5) Uani 0.37(3) 1 d D . P C 1
H1A_4 H 0.964184 0.374759 0.339215 0.040 Uiso 0.37(3) 1 calc R U P C 1
C5A_4 C 0.89242(8) 0.5807(3) 0.25876(11) 0.0384(6) Uani 0.37(3) 1 d D . P C 1
H5A_4 H 0.882105 0.620420 0.222114 0.046 Uiso 0.37(3) 1 calc R U P C 1
C6A_4 C 0.92221(19) 0.4838(5) 0.2740(3) 0.045(5) Uani 0.37(3) 1 d D . P C 1
N1A_4 N 0.9335(4) 0.4303(11) 0.2305(4) 0.060(4) Uani 0.37(3) 1 d D . P C 1
O1A_4 O 0.9302(8) 0.495(2) 0.1896(7) 0.111(9) Uani 0.37(3) 1 d D . P C 1
O2A_4 O 0.9457(4) 0.3226(10) 0.2371(6) 0.072(4) Uani 0.37(3) 1 d D . P C 1
C1B_4 C 0.94195(8) 0.4351(2) 0.32900(13) 0.0336(5) Uani 0.63(3) 1 d D . P C 2
H1B_4 H 0.962244 0.369219 0.338168 0.040 Uiso 0.63(3) 1 calc R U P C 2
C5B_4 C 0.89242(8) 0.5807(3) 0.25876(11) 0.0384(6) Uani 0.63(3) 1 d D . P C 2
H5B_4 H 0.880104 0.615282 0.220913 0.046 Uiso 0.63(3) 1 calc R U P C 2
C6B_4 C 0.92514(14) 0.4919(4) 0.27540(19) 0.0355(19) Uani 0.63(3) 1 d D . P C 2
N1B_4 N 0.9420(2) 0.4588(11) 0.2345(2) 0.057(2) Uani 0.63(3) 1 d D . P C 2
O1B_4 O 0.9340(3) 0.5267(11) 0.1925(3) 0.056(2) Uani 0.63(3) 1 d D . P C 2
O2B_4 O 0.9634(6) 0.3648(17) 0.2434(3) 0.111(6) Uani 0.63(3) 1 d D . P C 2
O1A_11 O 1.0009(4) 0.9144(11) 0.2457(11) 0.035(3) Uiso 0.125 1 d D . P D -1
C2A_11 C 0.96161(18) 0.8566(14) 0.2340(8) 0.064(4) Uiso 0.25 1 d D . P D -1
H2A_11 H 0.966866 0.791133 0.263486 0.077 Uiso 0.25 1 calc R U P D -1
H2B_11 H 0.950587 0.815001 0.195886 0.077 Uiso 0.25 1 calc R U P D -1
C1A_11 C 0.9281(5) 0.942(2) 0.2337(10) 0.073(5) Uiso 0.25 1 d D . P D -1
H1A_11 H 0.901884 0.894758 0.225300 0.110 Uiso 0.25 1 calc R U P D -1
H1B_11 H 0.938333 0.982160 0.271644 0.110 Uiso 0.25 1 calc R U P D -1
H1C_11 H 0.922025 1.006070 0.203925 0.110 Uiso 0.25 1 calc R U P D -1
O1B_11 O 0.8401(3) 0.9152(12) 0.2162(7) 0.096(5) Uiso 0.25 1 d D . P E -2
C1B_11 C 0.9143(3) 0.9199(11) 0.2298(5) 0.037(2) Uiso 0.25 1 d D . P E -2
H1D_11 H 0.932902 0.879922 0.215215 0.055 Uiso 0.25 1 calc R U P E -2
H1E_11 H 0.913202 1.009926 0.222595 0.055 Uiso 0.25 1 calc R U P E -2
H1F_11 H 0.925867 0.904840 0.271510 0.055 Uiso 0.25 1 calc R U P E -2
C2B_11 C 0.8717(2) 0.8685(9) 0.2007(4) 0.0290(15) Uiso 0.25 1 d D . P E -2
H2C_11 H 0.861203 0.881889 0.158648 0.035 Uiso 0.25 1 calc R U P E -2
H2D_11 H 0.873814 0.777243 0.207358 0.035 Uiso 0.25 1 calc R U P E -2
C3B_11 C 0.7985(3) 0.8627(9) 0.1796(4) 0.0349(19) Uiso 0.25 1 d D . P E -2
H3C_11 H 0.798054 0.837352 0.142462 0.042 Uiso 0.25 1 calc R U P E -2
H3D_11 H 0.776385 0.928106 0.171070 0.042 Uiso 0.25 1 calc R U P E -2
C4B_11 C 0.7870(3) 0.7541(7) 0.2048(3) 0.0244(13) Uiso 0.25 1 d D . P E -2
H4D_11 H 0.758473 0.723644 0.177545 0.037 Uiso 0.25 1 calc R U P E -2
H4E_11 H 0.808253 0.687702 0.212408 0.037 Uiso 0.25 1 calc R U P E -2
H4F_11 H 0.786554 0.778584 0.241056 0.037 Uiso 0.25 1 calc R U P E -2
Cl1A_12 Cl 0.8038(3) 0.8949(8) 0.2593(3) 0.190(3) Uiso 0.25 1 d D . P F -3
Cl2A_12 Cl 0.8307(3) 0.8486(9) 0.1715(3) 0.108(2) Uiso 0.25 1 d D . P F -3
C1A_12 C 0.7880(5) 0.834(2) 0.1897(6) 0.064(7) Uiso 0.25 1 d D . P F -3
H1A1_12 H 0.779939 0.745596 0.188595 0.077 Uiso 0.25 1 calc R U P F -3
H1A2_12 H 0.762728 0.880856 0.161460 0.077 Uiso 0.25 1 calc R U P F -3
Cl1B_12 Cl 0.8038(3) 0.8949(8) 0.2593(3) 0.190(3) Uiso 0.25 1 d D . P G -4
Cl2B_12 Cl 0.77094(12) 0.6761(4) 0.18256(16) 0.0509(7) Uiso 0.25 1 d D . P G -4
C1B_12 C 0.7953(13) 0.824(2) 0.1933(10) 0.098(13) Uiso 0.25 1 d D . P G -4
H1B1_12 H 0.823229 0.816238 0.192090 0.118 Uiso 0.25 1 calc R U P G -4
H1B2_12 H 0.776795 0.879867 0.161067 0.118 Uiso 0.25 1 calc R U P G -4


_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 2.018(2) . ?
Pd_1 P10_2 2.3004(7) . ?
Pd_1 P30_2 2.3980(7) . ?
Pd_1 I_3 2.6285(5) . ?
C28_2 C27_2 1.391(3) . ?
C28_2 C23_2 1.401(3) . ?
C27_2 C26_2 1.388(3) . ?
C26_2 C25_2 1.390(3) . ?
C25_2 C24_2 1.383(3) . ?
C24_2 O0_2 1.392(3) . ?
C24_2 C23_2 1.404(3) . ?
C23_2 P10_2 1.826(2) . ?
P10_2 C11_2 1.820(2) . ?
P10_2 C17_2 1.8368(19) . ?
C17_2 C18_2 1.400(3) . ?
C17_2 C22_2 1.401(3) . ?
C18_2 C19_2 1.396(3) . ?
C19_2 C20_2 1.381(4) . ?
C20_2 C21_2 1.395(5) . ?
C21_2 C22_2 1.393(3) . ?
C11_2 C16_2 1.398(3) . ?
C11_2 C12_2 1.399(3) . ?
C12_2 C13_2 1.395(3) . ?
C13_2 C14_2 1.386(4) . ?
C14_2 C15_2 1.384(4) . ?
C15_2 C16_2 1.398(3) . ?
C48_2 C47_2 1.390(4) . ?
C48_2 C43_2 1.401(3) . ?
C47_2 C46_2 1.384(5) . ?
C46_2 C45_2 1.385(5) . ?
C45_2 C44_2 1.392(5) . ?
C44_2 C43_2 1.380(4) . ?
C43_2 P30_2 1.829(2) . ?
P30_2 C31_2 1.826(2) . ?
P30_2 C37_2 1.828(2) . ?
C37_2 C38_2 1.395(3) . ?
C37_2 C42_2 1.396(3) . ?
C38_2 C39_2 1.389(3) . ?
C38_2 O0_2 1.392(3) . ?
C39_2 C40_2 1.392(4) . ?
C40_2 C41_2 1.394(4) . ?
C41_2 C42_2 1.396(3) . ?
C31_2 C32_2 1.394(3) . ?
C31_2 C36_2 1.400(3) . ?
C32_2 C33_2 1.390(3) . ?
C33_2 C34_2 1.388(4) . ?
C34_2 C35_2 1.388(5) . ?
C35_2 C36_2 1.389(4) . ?
C2_4 C3_4 1.387(3) . ?
C2_4 C1B_4 1.401(3) . ?
C2_4 C1A_4 1.401(3) . ?
C3_4 C4_4 1.407(3) . ?
C4_4 C5B_4 1.393(3) . ?
C4_4 C5A_4 1.393(3) . ?
C1A_4 C6A_4 1.375(7) . ?
C5A_4 C6A_4 1.393(7) . ?
C6A_4 N1A_4 1.461(7) . ?
N1A_4 O2A_4 1.215(9) . ?
N1A_4 O1A_4 1.229(9) . ?
C1B_4 C6B_4 1.381(5) . ?
C5B_4 C6B_4 1.395(5) . ?
C6B_4 N1B_4 1.460(5) . ?
N1B_4 O2B_4 1.212(7) . ?
N1B_4 O1B_4 1.231(7) . ?
O1A_11 C2A_11 1.404(9) . ?
C2A_11 C1A_11 1.477(9) . ?
O1B_11 C2B_11 1.416(9) . ?
O1B_11 C3B_11 1.443(8) . ?
C1B_11 C2B_11 1.438(8) . ?
C3B_11 C4B_11 1.472(8) . ?
Cl1A_12 C1A_12 1.753(8) . ?
Cl2A_12 C1A_12 1.748(10) . ?
Cl1B_12 C1B_12 1.764(12) . ?
Cl2B_12 C1B_12 1.763(14) . ?

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 P10_2 88.92(6) . . ?
C3_4 Pd_1 P30_2 164.77(6) . . ?
P10_2 Pd_1 P30_2 101.07(2) . . ?
C3_4 Pd_1 I_3 85.59(6) . . ?
P10_2 Pd_1 I_3 166.719(15) . . ?
P30_2 Pd_1 I_3 86.906(18) . . ?
C27_2 C28_2 C23_2 121.3(2) . . ?
C26_2 C27_2 C28_2 120.0(2) . . ?
C27_2 C26_2 C25_2 119.7(2) . . ?
C24_2 C25_2 C26_2 119.9(2) . . ?
C25_2 C24_2 O0_2 118.87(18) . . ?
C25_2 C24_2 C23_2 121.73(19) . . ?
O0_2 C24_2 C23_2 119.33(18) . . ?
C28_2 C23_2 C24_2 117.24(18) . . ?
C28_2 C23_2 P10_2 121.98(15) . . ?
C24_2 C23_2 P10_2 120.73(15) . . ?
C11_2 P10_2 C23_2 106.02(9) . . ?
C11_2 P10_2 C17_2 102.49(10) . . ?
C23_2 P10_2 C17_2 102.82(9) . . ?
C11_2 P10_2 Pd_1 108.90(7) . . ?
C23_2 P10_2 Pd_1 117.09(7) . . ?
C17_2 P10_2 Pd_1 118.00(7) . . ?
C18_2 C17_2 C22_2 118.53(19) . . ?
C18_2 C17_2 P10_2 120.87(16) . . ?
C22_2 C17_2 P10_2 120.60(16) . . ?
C19_2 C18_2 C17_2 120.7(2) . . ?
C20_2 C19_2 C18_2 120.3(3) . . ?
C19_2 C20_2 C21_2 119.7(2) . . ?
C22_2 C21_2 C20_2 120.3(2) . . ?
C21_2 C22_2 C17_2 120.5(2) . . ?
C16_2 C11_2 C12_2 119.68(19) . . ?
C16_2 C11_2 P10_2 122.98(16) . . ?
C12_2 C11_2 P10_2 117.33(16) . . ?
C13_2 C12_2 C11_2 120.0(2) . . ?
C14_2 C13_2 C12_2 120.2(2) . . ?
C15_2 C14_2 C13_2 119.8(2) . . ?
C14_2 C15_2 C16_2 120.8(2) . . ?
C11_2 C16_2 C15_2 119.4(2) . . ?
C47_2 C48_2 C43_2 120.5(2) . . ?
C46_2 C47_2 C48_2 119.7(3) . . ?
C47_2 C46_2 C45_2 119.9(3) . . ?
C46_2 C45_2 C44_2 120.4(4) . . ?
C43_2 C44_2 C45_2 120.2(3) . . ?
C44_2 C43_2 C48_2 119.2(2) . . ?
C44_2 C43_2 P30_2 120.49(18) . . ?
C48_2 C43_2 P30_2 120.17(18) . . ?
C31_2 P30_2 C37_2 104.62(10) . . ?
C31_2 P30_2 C43_2 105.47(11) . . ?
C37_2 P30_2 C43_2 99.66(10) . . ?
C31_2 P30_2 Pd_1 115.31(7) . . ?
C37_2 P30_2 Pd_1 120.13(6) . . ?
C43_2 P30_2 Pd_1 109.72(7) . . ?
C38_2 C37_2 C42_2 118.46(19) . . ?
C38_2 C37_2 P30_2 115.79(15) . . ?
C42_2 C37_2 P30_2 125.75(17) . . ?
C39_2 C38_2 O0_2 123.3(2) . . ?
C39_2 C38_2 C37_2 122.3(2) . . ?
O0_2 C38_2 C37_2 114.44(17) . . ?
C38_2 C39_2 C40_2 118.3(2) . . ?
C39_2 C40_2 C41_2 120.8(2) . . ?
C40_2 C41_2 C42_2 119.9(2) . . ?
C41_2 C42_2 C37_2 120.3(2) . . ?
C32_2 C31_2 C36_2 118.6(2) . . ?
C32_2 C31_2 P30_2 118.66(16) . . ?
C36_2 C31_2 P30_2 122.42(19) . . ?
C33_2 C32_2 C31_2 121.0(2) . . ?
C34_2 C33_2 C32_2 119.8(3) . . ?
C35_2 C34_2 C33_2 119.8(2) . . ?
C34_2 C35_2 C36_2 120.3(2) . . ?
C35_2 C36_2 C31_2 120.4(3) . . ?
C38_2 O0_2 C24_2 118.01(16) . . ?
C3_4 C2_4 C1B_4 121.4(2) . . ?
C3_4 C2_4 C1A_4 121.4(2) . . ?
C2_4 C3_4 C4_4 118.5(2) . . ?
C2_4 C3_4 Pd_1 125.33(17) . . ?
C4_4 C3_4 Pd_1 116.11(15) . . ?
C5B_4 C4_4 C3_4 121.2(2) . . ?
C5A_4 C4_4 C3_4 121.2(2) . . ?
C6A_4 C1A_4 C2_4 118.1(4) . . ?
C4_4 C5A_4 C6A_4 117.6(4) . . ?
C1A_4 C6A_4 C5A_4 122.7(5) . . ?
C1A_4 C6A_4 N1A_4 117.6(6) . . ?
C5A_4 C6A_4 N1A_4 119.7(6) . . ?
O2A_4 N1A_4 O1A_4 123.4(10) . . ?
O2A_4 N1A_4 C6A_4 117.6(8) . . ?
O1A_4 N1A_4 C6A_4 119.0(9) . . ?
C6B_4 C1B_4 C2_4 118.3(3) . . ?
C6B_4 C5B_4 C4_4 118.2(3) . . ?
C1B_4 C6B_4 C5B_4 122.1(3) . . ?
C1B_4 C6B_4 N1B_4 119.4(4) . . ?
C5B_4 C6B_4 N1B_4 118.5(4) . . ?
O2B_4 N1B_4 O1B_4 122.3(6) . . ?
O2B_4 N1B_4 C6B_4 118.4(5) . . ?
O1B_4 N1B_4 C6B_4 119.2(5) . . ?
O1A_11 C2A_11 C1A_11 114.6(10) . . ?
C2B_11 O1B_11 C3B_11 110.6(8) . . ?
O1B_11 C2B_11 C1B_11 117.6(7) . . ?
O1B_11 C3B_11 C4B_11 114.1(8) . . ?
Cl2A_12 C1A_12 Cl1A_12 109.2(7) . . ?
Cl1B_12 C1B_12 Cl2B_12 113.6(10) . . ?

_refine_diff_density_max         2.205
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.145

