#------------------------------------------------------------------------------
#$Date: 2021-09-25 02:08:32 +0300 (Sat, 25 Sep 2021) $
#$Revision: 269300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708422
loop_
_publ_author_name
'Ondrej, Barta'
'Cisarova, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 The protonation state governs the coordination of phosphinoferrocene
 guanidines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02884G
_journal_year                    2021
_chemical_formula_moiety         'C29 H35 Cl3 Fe N3 P Pd, 2.5(C H Cl3)'
_chemical_formula_sum            'C31.5 H37.5 Cl10.5 Fe N3 P Pd'
_chemical_formula_weight         1023.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                114.1030(10)
_cell_angle_beta                 93.9210(10)
_cell_angle_gamma                108.6680(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5962(5)
_cell_length_b                   13.5142(6)
_cell_length_c                   14.1211(6)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.28
_cell_volume                     2022.94(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.098
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       prism
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+3.9232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8566
_reflns_number_total             9326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02884g2.cif
_cod_data_source_block           ob216_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__chemical_formula_moiety' was replaced with
'_chemical_formula_moiety'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_original_formula_sum        'C31.50 H37.50 Cl10.50 Fe N3 P Pd'
_cod_database_code               7708422
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.872
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 Pd 0.37134(2) 0.86956(2) 0.69151(2) 0.01246(4) Uani 1 1 d . . . . .
Fe Fe 0.44702(2) 0.62278(2) 0.75937(2) 0.01269(6) Uani 1 1 d . . . . .
P P 0.54638(4) 0.86247(4) 0.70667(4) 0.01200(9) Uani 1 1 d . . . . .
Cl2 Cl 0.43446(4) 1.05493(4) 0.83084(4) 0.01859(10) Uani 1 1 d . . . . .
Cl3 Cl 0.30807(5) 0.69393(4) 0.53552(4) 0.02080(10) Uani 1 1 d . . . . .
Cl1 Cl 0.18108(4) 0.86526(5) 0.68245(4) 0.02603(12) Uani 1 1 d . . . . .
N1 N 0.21082(16) 0.49114(16) 0.60639(14) 0.0218(4) Uani 1 1 d . . . . .
H1N H 0.222400 0.532427 0.570854 0.026 Uiso 1 1 d R U . . .
N2 N 0.06595(15) 0.34388(17) 0.45957(14) 0.0203(4) Uani 1 1 d . . . . .
H2N H -0.006926 0.287866 0.436106 0.024 Uiso 1 1 d R U . . .
N3 N 0.05925(15) 0.35618(16) 0.62733(14) 0.0187(4) Uani 1 1 d . . . . .
H3N H 0.079202 0.399807 0.696077 0.022 Uiso 1 1 d R U . . .
C1 C 0.55309(17) 0.73149(18) 0.70801(16) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.50187(19) 0.61245(18) 0.62454(17) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.453568 0.586493 0.557515 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5365(2) 0.54050(19) 0.66030(18) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.515717 0.458262 0.620766 0.026 Uiso 1 1 calc R U . . .
C4 C 0.60711(19) 0.61250(19) 0.76495(18) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.641360 0.586555 0.807439 0.025 Uiso 1 1 calc R U . . .
C5 C 0.61796(17) 0.72992(19) 0.79541(17) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.660478 0.795921 0.861716 0.021 Uiso 1 1 calc R U . . .
C6 C 0.27242(17) 0.54476(18) 0.71434(16) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.31823(18) 0.48983(18) 0.76495(16) 0.0183(4) Uani 1 1 d . . . . .
H7 H 0.309901 0.409983 0.733972 0.022 Uiso 1 1 calc R U . . .
C8 C 0.37877(18) 0.57743(18) 0.87063(16) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.417325 0.565715 0.922957 0.021 Uiso 1 1 calc R U . . .
C9 C 0.37169(18) 0.68536(18) 0.88452(16) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.405700 0.758237 0.947168 0.021 Uiso 1 1 calc R U . . .
C10 C 0.30482(17) 0.66510(18) 0.78826(16) 0.0167(4) Uani 1 1 d . . . . .
H10 H 0.285281 0.721617 0.775543 0.020 Uiso 1 1 calc R U . . .
C11 C 0.60528(17) 0.87479(18) 0.59645(16) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.60086(18) 0.96558(19) 0.57475(17) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.566078 1.016261 0.616099 0.023 Uiso 1 1 calc R U . . .
C13 C 0.64681(19) 0.9825(2) 0.49334(18) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.644417 1.045185 0.479757 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6962(2) 0.9076(2) 0.43205(18) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.726127 0.917727 0.375247 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7017(2) 0.8180(2) 0.45363(18) 0.0265(5) Uani 1 1 d . . . . .
H15 H 0.736554 0.767590 0.411996 0.032 Uiso 1 1 calc R U . . .
C16 C 0.65674(18) 0.80106(19) 0.53587(17) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.661207 0.739619 0.550423 0.024 Uiso 1 1 calc R U . . .
C17 C 0.65510(17) 0.97722(17) 0.82561(16) 0.0139(4) Uani 1 1 d . . . . .
C18 C 0.63288(18) 0.99476(18) 0.92595(16) 0.0167(4) Uani 1 1 d . . . . .
H18 H 0.559656 0.950738 0.931038 0.020 Uiso 1 1 calc R U . . .
C19 C 0.7173(2) 1.07603(19) 1.01765(17) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.702834 1.085899 1.085445 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8232(2) 1.1432(2) 1.01053(18) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.880374 1.200348 1.073598 0.029 Uiso 1 1 calc R U . . .
C21 C 0.84567(19) 1.1271(2) 0.91201(19) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.918113 1.173321 0.907541 0.029 Uiso 1 1 calc R U . . .
C22 C 0.76226(18) 1.04302(18) 0.81904(17) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.778582 1.030739 0.751359 0.022 Uiso 1 1 calc R U . . .
C23 C 0.11096(18) 0.39674(18) 0.56381(17) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.12088(19) 0.3674(2) 0.37830(17) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.204623 0.416251 0.410865 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0675(3) 0.4351(3) 0.3408(2) 0.0382(6) Uani 1 1 d . . . . .
H25A H -0.014670 0.388069 0.308514 0.057 Uiso 1 1 calc R U . . .
H25B H 0.105873 0.451886 0.287906 0.057 Uiso 1 1 calc R U . . .
H25C H 0.076840 0.508953 0.401746 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1090(2) 0.2512(2) 0.2866(2) 0.0351(6) Uani 1 1 d . . . . .
H26A H 0.144766 0.210505 0.313841 0.053 Uiso 1 1 calc R U . . .
H26B H 0.147286 0.266175 0.233006 0.053 Uiso 1 1 calc R U . . .
H26C H 0.027194 0.202184 0.254177 0.053 Uiso 1 1 calc R U . . .
C27 C -0.04309(18) 0.24708(19) 0.59149(18) 0.0193(4) Uani 1 1 d . . . . .
H27 H -0.101179 0.243329 0.536871 0.023 Uiso 1 1 calc R U . . .
C28 C -0.0934(2) 0.2534(2) 0.6875(2) 0.0278(5) Uani 1 1 d . . . . .
H28A H -0.035456 0.262008 0.743413 0.042 Uiso 1 1 calc R U . . .
H28B H -0.160959 0.181321 0.666568 0.042 Uiso 1 1 calc R U . . .
H28C H -0.116178 0.320985 0.714635 0.042 Uiso 1 1 calc R U . . .
C29 C -0.0115(2) 0.1404(2) 0.5415(2) 0.0254(5) Uani 1 1 d . . . . .
H29A H 0.019519 0.139549 0.479531 0.038 Uiso 1 1 calc R U . . .
H29B H -0.080304 0.068969 0.518909 0.038 Uiso 1 1 calc R U . . .
H29C H 0.046670 0.144023 0.593916 0.038 Uiso 1 1 calc R U . . .
C1S C 0.4208(2) 0.7174(2) 0.21592(19) 0.0240(5) Uani 1 1 d . . . . .
H1S H 0.485525 0.794711 0.239717 0.029 Uiso 1 1 d R U . . .
Cl1S Cl 0.38409(5) 0.71028(5) 0.33125(4) 0.02614(12) Uani 1 1 d . . . . .
Cl2S Cl 0.30994(8) 0.71437(11) 0.13414(7) 0.0369(2) Uani 0.7789(19) 1 d . . P .
.
Cl2B Cl 0.2829(3) 0.6434(4) 0.1171(3) 0.0369(2) Uani 0.2211(19) 1 d . . P . .
Cl3S Cl 0.47444(15) 0.60805(13) 0.15045(14) 0.0472(4) Uani 0.7789(19) 1 d . . P
. .
Cl3B Cl 0.5060(6) 0.6455(5) 0.1593(6) 0.0472(4) Uani 0.2211(19) 1 d . . P . .
C2S C 0.8121(3) 0.8694(3) 0.1199(2) 0.0465(8) Uani 1 1 d . . . . .
H2S H 0.774547 0.926699 0.150487 0.056 Uiso 1 1 d R U . . .
Cl4S Cl 0.88413(6) 0.90644(8) 0.03121(6) 0.04405(17) Uani 1 1 d . . . . .
Cl5S Cl 0.9010(3) 0.8824(5) 0.2230(3) 0.0637(8) Uani 0.692(2) 1 d . . P . .
Cl5B Cl 0.9323(7) 0.9080(12) 0.2377(8) 0.0637(8) Uani 0.308(2) 1 d . . P . .
Cl6S Cl 0.70433(14) 0.73588(14) 0.05478(15) 0.0707(4) Uani 0.692(2) 1 d . . P .
.
Cl6B Cl 0.7428(3) 0.6941(3) 0.0414(4) 0.0707(4) Uani 0.308(2) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P Pd Cl2 92.901(18) . . ?
P Pd Cl3 88.737(19) . . ?
Cl2 Pd Cl3 172.258(19) . . ?
P Pd Cl1 174.79(2) . . ?
Cl2 Pd Cl1 88.521(19) . . ?
Cl3 Pd Cl1 90.52(2) . . ?
C6 Fe C7 41.20(8) . . ?
C6 Fe C2 105.98(9) . . ?
C7 Fe C2 123.79(9) . . ?
C6 Fe C3 116.66(9) . . ?
C7 Fe C3 104.17(9) . . ?
C2 Fe C3 40.82(9) . . ?
C6 Fe C1 127.21(8) . . ?
C7 Fe C1 163.39(8) . . ?
C2 Fe C1 41.26(8) . . ?
C3 Fe C1 68.77(8) . . ?
C6 Fe C8 68.45(8) . . ?
C7 Fe C8 40.84(8) . . ?
C2 Fe C8 161.95(8) . . ?
C3 Fe C8 124.89(9) . . ?
C1 Fe C8 155.36(8) . . ?
C6 Fe C5 166.72(8) . . ?
C7 Fe C5 151.84(9) . . ?
C2 Fe C5 69.00(9) . . ?
C3 Fe C5 68.15(9) . . ?
C1 Fe C5 41.11(8) . . ?
C8 Fe C5 120.09(8) . . ?
C6 Fe C4 150.74(9) . . ?
C7 Fe C4 116.44(9) . . ?
C2 Fe C4 68.52(9) . . ?
C3 Fe C4 40.34(9) . . ?
C1 Fe C4 68.56(8) . . ?
C8 Fe C4 107.45(9) . . ?
C5 Fe C4 40.29(8) . . ?
C6 Fe C9 68.29(8) . . ?
C7 Fe C9 68.72(8) . . ?
C2 Fe C9 155.23(9) . . ?
C3 Fe C9 163.73(9) . . ?
C1 Fe C9 121.92(8) . . ?
C8 Fe C9 40.44(8) . . ?
C5 Fe C9 110.80(9) . . ?
C4 Fe C9 128.39(9) . . ?
C6 Fe C10 40.70(8) . . ?
C7 Fe C10 68.88(8) . . ?
C2 Fe C10 119.72(9) . . ?
C3 Fe C10 152.49(9) . . ?
C1 Fe C10 110.03(8) . . ?
C8 Fe C10 68.02(8) . . ?
C5 Fe C10 130.13(8) . . ?
C4 Fe C10 166.79(9) . . ?
C9 Fe C10 40.30(8) . . ?
C1 P C11 107.11(9) . . ?
C1 P C17 101.83(9) . . ?
C11 P C17 104.93(9) . . ?
C1 P Pd 115.87(7) . . ?
C11 P Pd 109.28(7) . . ?
C17 P Pd 116.84(7) . . ?
C23 N1 C6 124.03(18) . . ?
C23 N1 H1N 113.5 . . ?
C6 N1 H1N 119.1 . . ?
C23 N2 C24 126.67(18) . . ?
C23 N2 H2N 116.7 . . ?
C24 N2 H2N 116.6 . . ?
C23 N3 C27 125.50(18) . . ?
C23 N3 H3N 119.9 . . ?
C27 N3 H3N 114.0 . . ?
C2 C1 C5 107.06(18) . . ?
C2 C1 P 128.39(16) . . ?
C5 C1 P 124.49(15) . . ?
C2 C1 Fe 68.74(11) . . ?
C5 C1 Fe 69.70(11) . . ?
P C1 Fe 128.66(11) . . ?
C3 C2 C1 107.93(19) . . ?
C3 C2 Fe 70.17(12) . . ?
C1 C2 Fe 70.00(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 125.4 . . ?
C4 C3 C2 108.45(19) . . ?
C4 C3 Fe 70.28(12) . . ?
C2 C3 Fe 69.01(12) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.47(19) . . ?
C3 C4 Fe 69.38(13) . . ?
C5 C4 Fe 69.72(12) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 108.08(19) . . ?
C4 C5 Fe 69.98(12) . . ?
C1 C5 Fe 69.19(11) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.4 . . ?
N1 C6 C10 125.16(19) . . ?
N1 C6 C7 126.19(19) . . ?
C10 C6 C7 108.55(18) . . ?
N1 C6 Fe 122.63(14) . . ?
C10 C6 Fe 70.91(11) . . ?
C7 C6 Fe 69.43(12) . . ?
C8 C7 C6 107.14(18) . . ?
C8 C7 Fe 70.35(12) . . ?
C6 C7 Fe 69.37(11) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 125.4 . . ?
C9 C8 C7 108.51(18) . . ?
C9 C8 Fe 70.18(11) . . ?
C7 C8 Fe 68.81(11) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.8 . . ?
C10 C9 C8 108.10(18) . . ?
C10 C9 Fe 69.90(11) . . ?
C8 C9 Fe 69.38(12) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.69(18) . . ?
C9 C10 Fe 69.80(12) . . ?
C6 C10 Fe 68.39(12) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe C10 H10 127.2 . . ?
C16 C11 C12 119.41(19) . . ?
C16 C11 P 123.27(16) . . ?
C12 C11 P 117.29(16) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.5(2) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C22 C17 C18 119.46(19) . . ?
C22 C17 P 121.32(15) . . ?
C18 C17 P 119.11(15) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N2 C23 N3 120.72(19) . . ?
N2 C23 N1 120.12(19) . . ?
N3 C23 N1 119.15(19) . . ?
N2 C24 C25 110.1(2) . . ?
N2 C24 C26 108.92(19) . . ?
C25 C24 C26 111.9(2) . . ?
N2 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 107.47(18) . . ?
N3 C27 C29 110.67(18) . . ?
C28 C27 C29 112.43(19) . . ?
N3 C27 H27 108.7 . . ?
C28 C27 H27 108.7 . . ?
C29 C27 H27 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl3B C1S Cl2S 118.9(3) . . ?
Cl3B C1S Cl1S 116.8(2) . . ?
Cl2S C1S Cl1S 112.88(13) . . ?
Cl3B C1S Cl3S 16.2(2) . . ?
Cl2S C1S Cl3S 113.49(15) . . ?
Cl1S C1S Cl3S 109.51(13) . . ?
Cl3B C1S Cl2B 105.7(3) . . ?
Cl2S C1S Cl2B 26.57(13) . . ?
Cl1S C1S Cl2B 104.66(16) . . ?
Cl3S C1S Cl2B 94.90(18) . . ?
Cl3B C1S H1S 90.7 . . ?
Cl2S C1S H1S 106.7 . . ?
Cl1S C1S H1S 107.0 . . ?
Cl3S C1S H1S 106.9 . . ?
Cl2B C1S H1S 132.3 . . ?
Cl2B Cl2S C1S 84.2(2) . . ?
Cl2S Cl2B C1S 69.3(3) . . ?
Cl5S C2S Cl6S 112.9(3) . . ?
Cl5S C2S Cl4S 113.2(2) . . ?
Cl6S C2S Cl4S 110.68(18) . . ?
Cl5S C2S Cl5B 9.8(6) . . ?
Cl6S C2S Cl5B 122.4(5) . . ?
Cl4S C2S Cl5B 105.3(4) . . ?
Cl5S C2S Cl6B 97.7(3) . . ?
Cl6S C2S Cl6B 24.17(13) . . ?
Cl4S C2S Cl6B 102.53(19) . . ?
Cl5B C2S Cl6B 105.7(5) . . ?
Cl5S C2S H2S 107.0 . . ?
Cl6S C2S H2S 106.1 . . ?
Cl4S C2S H2S 106.4 . . ?
Cl5B C2S H2S 104.9 . . ?
Cl6B C2S H2S 129.9 . . ?
Cl6B Cl6S C2S 99.5(3) . . ?
Cl6S Cl6B C2S 56.4(3) . . ?
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 P 2.2370(5) . ?
Pd Cl2 2.2943(5) . ?
Pd Cl3 2.3237(5) . ?
Pd Cl1 2.3719(5) . ?
Fe C6 2.032(2) . ?
Fe C7 2.033(2) . ?
Fe C2 2.036(2) . ?
Fe C3 2.052(2) . ?
Fe C1 2.053(2) . ?
Fe C8 2.054(2) . ?
Fe C5 2.060(2) . ?
Fe C4 2.064(2) . ?
Fe C9 2.064(2) . ?
Fe C10 2.066(2) . ?
P C1 1.807(2) . ?
P C11 1.814(2) . ?
P C17 1.817(2) . ?
N1 C23 1.347(3) . ?
N1 C6 1.424(3) . ?
N1 H1N 0.8781 . ?
N2 C23 1.329(3) . ?
N2 C24 1.471(3) . ?
N2 H2N 0.9133 . ?
N3 C23 1.335(3) . ?
N3 C27 1.475(3) . ?
N3 H3N 0.8704 . ?
C1 C2 1.441(3) . ?
C1 C5 1.444(3) . ?
C2 C3 1.426(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.425(3) . ?
C6 C7 1.430(3) . ?
C7 C8 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.520(4) . ?
C24 C26 1.525(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(3) . ?
C27 C29 1.519(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1S Cl3B 1.699(7) . ?
C1S Cl2S 1.729(2) . ?
C1S Cl1S 1.754(2) . ?
C1S Cl3S 1.762(3) . ?
C1S Cl2B 1.839(4) . ?
C1S H1S 1.0000 . ?
Cl2S Cl2B 0.827(4) . ?
C2S Cl5S 1.687(4) . ?
C2S Cl6S 1.688(4) . ?
C2S Cl4S 1.738(3) . ?
C2S Cl5B 1.942(8) . ?
C2S Cl6B 2.000(5) . ?
C2S H2S 1.0000 . ?
Cl6S Cl6B 0.830(4) . ?
