#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:25:23 +0200 (mar 05 de may de 2020) $
#$Revision: 251644 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/37/7703754.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_7703754
loop_
_publ_author_name
'Bárta, Ondřej'
'Gyepes, Róbert'
'Císařová, Ivana'
'Alemayehu, Adam'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and study of Fe → Pd interactions in unsymmetric
 Pd(ii) complexes with phosphinoferrocene guanidine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4225
_journal_page_last               4229
_journal_paper_doi               10.1039/d0dt00812e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C39 H38 Cl Fe N3 P Pd, F6 Sb, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C39.25 H38.5 Cl1.5 F6 Fe N3 P Pd Sb'
_chemical_formula_weight         1034.37
_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
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.1200(10)
_cell_angle_beta                 106.2060(10)
_cell_angle_gamma                108.5500(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8536(5)
_cell_length_b                   11.6697(5)
_cell_length_c                   17.6614(8)
_cell_measurement_reflns_used    9575
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.25
_cell_volume                     1980.09(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON III'
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40664
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.047
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0237
_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)+(0.0229P)²+2.6840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8646
_reflns_number_total             9024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00812e3.cif
_cod_data_source_block           ob412
_cod_depositor_comments
'Adding full bibliography for 7703751--7703757.cif.'
_cod_original_cell_volume        1980.09(15)
_cod_original_formula_sum        'C39.25 H38.50 Cl1.50 F6 Fe N3 P Pd Sb'
_cod_database_code               7703754
_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   0.544
_shelx_estimated_absorpt_t_max   0.739
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 0.54544(2) 0.91738(2) 0.77725(2) 0.01596(4) Uani 1 1 d . . . . .
Cl Cl 0.63551(5) 1.10320(4) 0.87757(3) 0.02270(10) Uani 1 1 d . . . . .
Fe Fe 0.42912(3) 0.70292(3) 0.65327(2) 0.01894(6) Uani 1 1 d . . . . .
P P 0.53785(5) 1.00824(4) 0.67597(3) 0.01642(9) Uani 1 1 d . . . . .
N1 N 0.52932(18) 0.78556(15) 0.84562(10) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.72198(18) 0.89079(16) 0.95704(10) 0.0222(3) Uani 1 1 d . . . . .
H2N H 0.718677 0.955810 0.940237 0.027 Uiso 1 1 d R U . . .
N3 N 0.61418(19) 0.67840(16) 0.93951(11) 0.0247(4) Uani 1 1 d . . . . .
H3N H 0.671941 0.687906 0.986718 0.030 Uiso 1 1 d R U . . .
C1 C 0.4724(2) 0.86369(18) 0.60510(12) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.3280(2) 0.7864(2) 0.57172(12) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.253665 0.809859 0.576071 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3168(2) 0.6696(2) 0.53143(12) 0.0279(5) Uani 1 1 d . . . . .
H3 H 0.232973 0.601412 0.502201 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4521(2) 0.6708(2) 0.54185(13) 0.0270(4) Uani 1 1 d . . . . .
H4 H 0.473592 0.603677 0.520484 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5497(2) 0.78885(19) 0.58941(13) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.647428 0.813838 0.607473 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4673(2) 0.68785(18) 0.77764(12) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.3226(2) 0.6371(2) 0.73033(13) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.253333 0.664035 0.740113 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3027(3) 0.5397(2) 0.66654(14) 0.0361(6) Uani 1 1 d . . . . .
H8 H 0.216372 0.486829 0.627291 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4334(3) 0.5340(2) 0.67091(14) 0.0356(6) Uani 1 1 d . . . . .
H9 H 0.448903 0.476620 0.635119 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5362(2) 0.6278(2) 0.73729(13) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.632989 0.647564 0.752483 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4122(2) 1.07996(18) 0.64876(12) 0.0188(4) Uani 1 1 d . . . . .
C12 C 0.4238(2) 1.16297(19) 0.59837(12) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.502885 1.188585 0.582237 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3194(2) 1.2079(2) 0.57194(13) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.326719 1.263938 0.537259 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2047(2) 1.1714(2) 0.59593(15) 0.0308(5) Uani 1 1 d . . . . .
H14 H 0.133059 1.201963 0.577271 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1937(3) 1.0906(3) 0.64700(16) 0.0361(6) Uani 1 1 d . . . . .
H15 H 0.114842 1.065963 0.663418 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2981(2) 1.0455(2) 0.67422(14) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.291625 0.991256 0.710099 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6946(2) 1.10795(19) 0.66566(13) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.7702(2) 1.2203(2) 0.72344(15) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.740037 1.240810 0.767051 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8894(3) 1.3018(2) 0.71687(19) 0.0436(7) Uani 1 1 d . . . . .
H19 H 0.939986 1.379116 0.755350 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9346(3) 1.2707(3) 0.65458(19) 0.0436(7) Uani 1 1 d . . . . .
H20 H 1.017332 1.326258 0.650937 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8608(2) 1.1593(3) 0.59733(17) 0.0366(6) Uani 1 1 d . . . . .
H21 H 0.893021 1.138546 0.554741 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7394(2) 1.0779(2) 0.60211(14) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.687317 1.002119 0.562227 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6212(2) 0.78310(18) 0.91270(12) 0.0208(4) Uani 1 1 d . . . . .
C24 C 0.8217(2) 0.90918(18) 1.03497(12) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.8122(2) 0.97777(19) 1.10249(13) 0.0221(4) Uani 1 1 d . . . . .
C26 C 0.9139(2) 1.0016(2) 1.17700(13) 0.0259(4) Uani 1 1 d . . . . .
H26 H 0.910414 1.048792 1.223714 0.031 Uiso 1 1 calc R U . . .
C27 C 1.0198(2) 0.9579(2) 1.18426(14) 0.0287(5) Uani 1 1 d . . . . .
H27 H 1.087544 0.973963 1.235881 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0278(2) 0.8909(2) 1.11674(14) 0.0281(5) Uani 1 1 d . . . . .
H28 H 1.100743 0.860797 1.122527 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9299(2) 0.86684(19) 1.04004(13) 0.0235(4) Uani 1 1 d . . . . .
C30 C 0.6976(3) 1.0263(2) 1.09414(15) 0.0331(5) Uani 1 1 d . . . . .
H30A H 0.712783 1.078601 1.146279 0.050 Uiso 1 1 calc R U . . .
H30B H 0.609118 0.956275 1.077638 0.050 Uiso 1 1 calc R U . . .
H30C H 0.696239 1.075523 1.053047 0.050 Uiso 1 1 calc R U . . .
C31 C 0.9460(3) 0.8016(2) 0.96608(15) 0.0316(5) Uani 1 1 d . . . . .
H31A H 0.881251 0.715032 0.948947 0.047 Uiso 1 1 calc R U . . .
H31B H 1.040774 0.803774 0.979284 0.047 Uiso 1 1 calc R U . . .
H31C H 0.926578 0.843743 0.922045 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4968(2) 0.56289(19) 0.90918(12) 0.0274(5) Uani 1 1 d . . . . .
C33 C 0.5174(3) 0.4562(2) 0.87908(14) 0.0350(5) Uani 1 1 d . . . . .
C34 C 0.4048(3) 0.3438(2) 0.85097(16) 0.0454(7) Uani 1 1 d . . . . .
H34 H 0.416319 0.270111 0.830531 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2768(3) 0.3383(2) 0.85247(16) 0.0490(8) Uani 1 1 d . . . . .
H35 H 0.200217 0.261535 0.831603 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2594(3) 0.4435(2) 0.88406(16) 0.0421(7) Uani 1 1 d . . . . .
H36 H 0.170817 0.437974 0.885478 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3697(3) 0.5592(2) 0.91430(14) 0.0321(5) Uani 1 1 d . . . . .
C38 C 0.6562(3) 0.4613(2) 0.87724(18) 0.0436(6) Uani 1 1 d . . . . .
H38A H 0.650970 0.377261 0.856813 0.065 Uiso 1 1 calc R U . . .
H38B H 0.723987 0.495410 0.932157 0.065 Uiso 1 1 calc R U . . .
H38C H 0.684345 0.514489 0.841539 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3487(3) 0.6717(2) 0.95015(16) 0.0363(5) Uani 1 1 d . . . . .
H39A H 0.425312 0.717268 1.000832 0.054 Uiso 1 1 calc R U . . .
H39B H 0.261568 0.645953 0.961226 0.054 Uiso 1 1 calc R U . . .
H39C H 0.345547 0.725603 0.911843 0.054 Uiso 1 1 calc R U . . .
Sb Sb 0.08401(2) 0.31435(2) 0.37296(2) 0.02950(5) Uani 1 1 d . . . . .
F4 F 0.11590(15) 0.16541(13) 0.36962(11) 0.0432(4) Uani 1 1 d . . . . .
F6 F -0.09950(15) 0.22714(14) 0.30714(11) 0.0460(4) Uani 1 1 d . . . . .
F2 F 0.05097(19) 0.46181(15) 0.37753(12) 0.0591(5) Uani 1 1 d . . . . .
F1 F 0.26723(18) 0.39877(15) 0.44151(13) 0.0673(6) Uani 1 1 d . . . . .
F5 F 0.0328(3) 0.2946(2) 0.46485(12) 0.0731(6) Uani 1 1 d . . . . .
F3 F 0.1361(2) 0.3327(2) 0.28254(14) 0.0716(6) Uani 1 1 d . . . . .
C1S C 0.062(2) 0.580(2) 1.0531(16) 0.0770(13) Uani 0.25 1 d . . P . .
H1S1 H 0.161045 0.627649 1.063271 0.092 Uiso 0.25 1 d R U P . .
H1S2 H 0.013880 0.638778 1.055671 0.092 Uiso 0.25 1 d R U P . .
Cl1S Cl 0.0450(4) 0.4803(4) 1.1293(3) 0.0700(9) Uani 0.25 1 d . . P . .
Cl2S Cl -0.0139(5) 0.4652(6) 0.9566(4) 0.0770(13) Uani 0.25 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
N1 Pd P 163.15(5) . . ?
N1 Pd Cl 101.86(5) . . ?
P Pd Cl 94.991(19) . . ?
N1 Pd C6 32.96(6) . . ?
P Pd C6 130.22(5) . . ?
Cl Pd C6 134.70(5) . . ?
N1 Pd Fe 80.53(5) . . ?
P Pd Fe 82.632(15) . . ?
Cl Pd Fe 176.806(14) . . ?
C6 Pd Fe 47.59(5) . . ?
C9 Fe C8 40.66(12) . . ?
C9 Fe C4 92.23(9) . . ?
C8 Fe C4 108.37(10) . . ?
C9 Fe C5 116.35(10) . . ?
C8 Fe C5 147.20(10) . . ?
C4 Fe C5 40.28(8) . . ?
C9 Fe C3 104.97(9) . . ?
C8 Fe C3 93.24(9) . . ?
C4 Fe C3 40.35(9) . . ?
C5 Fe C3 67.93(9) . . ?
C9 Fe C10 39.99(9) . . ?
C8 Fe C10 67.76(10) . . ?
C4 Fe C10 113.47(9) . . ?
C5 Fe C10 110.74(9) . . ?
C3 Fe C10 142.58(9) . . ?
C9 Fe C7 67.76(11) . . ?
C8 Fe C7 39.98(10) . . ?
C4 Fe C7 147.34(9) . . ?
C5 Fe C7 172.38(9) . . ?
C3 Fe C7 118.03(9) . . ?
C10 Fe C7 67.84(9) . . ?
C9 Fe C2 142.56(9) . . ?
C8 Fe C2 114.49(10) . . ?
C4 Fe C2 67.35(9) . . ?
C5 Fe C2 68.17(8) . . ?
C3 Fe C2 39.55(9) . . ?
C10 Fe C2 177.42(9) . . ?
C7 Fe C2 112.91(9) . . ?
C9 Fe C1 156.31(10) . . ?
C8 Fe C1 154.35(9) . . ?
C4 Fe C1 66.68(8) . . ?
C5 Fe C1 40.23(8) . . ?
C3 Fe C1 66.38(8) . . ?
C10 Fe C1 137.85(9) . . ?
C7 Fe C1 135.92(9) . . ?
C2 Fe C1 39.88(8) . . ?
C9 Fe C6 66.07(9) . . ?
C8 Fe C6 66.07(8) . . ?
C4 Fe C6 153.03(9) . . ?
C5 Fe C6 134.78(8) . . ?
C3 Fe C6 157.23(9) . . ?
C10 Fe C6 39.55(9) . . ?
C7 Fe C6 39.58(8) . . ?
C2 Fe C6 139.58(9) . . ?
C1 Fe C6 129.88(8) . . ?
C9 Fe Pd 123.45(7) . . ?
C8 Fe Pd 120.93(7) . . ?
C4 Fe Pd 130.66(6) . . ?
C5 Fe Pd 90.77(6) . . ?
C3 Fe Pd 131.52(6) . . ?
C10 Fe Pd 85.10(6) . . ?
C7 Fe Pd 81.67(6) . . ?
C2 Fe Pd 92.55(6) . . ?
C1 Fe Pd 69.57(5) . . ?
C6 Fe Pd 60.34(5) . . ?
C1 P C17 109.55(10) . . ?
C1 P C11 106.87(9) . . ?
C17 P C11 107.18(9) . . ?
C1 P Pd 91.65(6) . . ?
C17 P Pd 120.58(7) . . ?
C11 P Pd 118.80(7) . . ?
C23 N1 C6 122.38(18) . . ?
C23 N1 Pd 129.32(14) . . ?
C6 N1 Pd 92.79(11) . . ?
C23 N2 C24 126.10(17) . . ?
C23 N2 H2N 116.1 . . ?
C24 N2 H2N 117.2 . . ?
C23 N3 C32 125.02(18) . . ?
C23 N3 H3N 116.1 . . ?
C32 N3 H3N 116.0 . . ?
C2 C1 C5 107.85(18) . . ?
C2 C1 P 123.37(16) . . ?
C5 C1 P 126.57(16) . . ?
C2 C1 Fe 68.73(11) . . ?
C5 C1 Fe 67.56(11) . . ?
P C1 Fe 115.98(10) . . ?
C3 C2 C1 107.68(19) . . ?
C3 C2 Fe 69.51(12) . . ?
C1 C2 Fe 71.39(11) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 124.5 . . ?
C2 C3 C4 108.55(19) . . ?
C2 C3 Fe 70.94(12) . . ?
C4 C3 Fe 69.20(12) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 125.7 . . ?
C5 C4 C3 108.79(19) . . ?
C5 C4 Fe 70.18(12) . . ?
C3 C4 Fe 70.45(12) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe C4 H4 125.3 . . ?
C4 C5 C1 106.95(19) . . ?
C4 C5 Fe 69.54(12) . . ?
C1 C5 Fe 72.21(11) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Fe C5 H5 123.4 . . ?
N1 C6 C10 126.6(2) . . ?
N1 C6 C7 125.2(2) . . ?
C10 C6 C7 107.93(19) . . ?
N1 C6 Fe 126.25(13) . . ?
C10 C6 Fe 67.27(11) . . ?
C7 C6 Fe 67.47(11) . . ?
N1 C6 Pd 54.25(9) . . ?
C10 C6 Pd 110.54(13) . . ?
C7 C6 Pd 104.92(14) . . ?
Fe C6 Pd 72.07(6) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 Fe 68.55(13) . . ?
C6 C7 Fe 72.95(12) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe C7 H7 123.7 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 Fe 71.47(12) . . ?
C9 C8 Fe 69.62(13) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe C8 H8 124.8 . . ?
C10 C9 C8 108.6(2) . . ?
C10 C9 Fe 71.31(12) . . ?
C8 C9 Fe 69.73(13) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe C9 H9 124.9 . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 Fe 68.70(13) . . ?
C6 C10 Fe 73.17(12) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 123.4 . . ?
C16 C11 C12 119.99(19) . . ?
C16 C11 P 119.23(15) . . ?
C12 C11 P 120.65(15) . . ?
C13 C12 C11 119.74(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C17 C18 120.0(2) . . ?
C22 C17 P 122.44(17) . . ?
C18 C17 P 117.52(17) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
N1 C23 N2 117.89(18) . . ?
N1 C23 N3 123.12(18) . . ?
N2 C23 N3 118.93(18) . . ?
C29 C24 C25 122.43(19) . . ?
C29 C24 N2 119.30(19) . . ?
C25 C24 N2 118.08(18) . . ?
C26 C25 C24 117.78(19) . . ?
C26 C25 C30 121.3(2) . . ?
C24 C25 C30 120.95(19) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.5(2) . . ?
C24 C29 C31 122.3(2) . . ?
C28 C29 C31 120.2(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 122.4(2) . . ?
C37 C32 N3 119.7(2) . . ?
C33 C32 N3 117.8(2) . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 C38 120.4(3) . . ?
C32 C33 C38 121.6(2) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.5(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 117.0(3) . . ?
C32 C37 C39 122.6(2) . . ?
C36 C37 C39 120.4(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F3 Sb F2 91.38(11) . . ?
F3 Sb F6 90.72(9) . . ?
F2 Sb F6 89.51(7) . . ?
F3 Sb F1 90.88(11) . . ?
F2 Sb F1 91.45(7) . . ?
F6 Sb F1 178.12(9) . . ?
F3 Sb F5 179.24(9) . . ?
F2 Sb F5 89.30(10) . . ?
F6 Sb F5 89.64(10) . . ?
F1 Sb F5 88.76(11) . . ?
F3 Sb F4 89.53(9) . . ?
F2 Sb F4 179.08(9) . . ?
F6 Sb F4 90.32(7) . . ?
F1 Sb F4 88.70(7) . . ?
F5 Sb F4 89.79(9) . . ?
Cl2S C1S Cl2S 53(3) 2_567 . ?
Cl2S C1S Cl1S 62(3) 2_567 . ?
Cl2S C1S Cl1S 102.8(13) . . ?
Cl2S C1S H1S1 153.4 2_567 . ?
Cl2S C1S H1S1 110.5 . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S2 97.1 2_567 . ?
Cl2S C1S H1S2 112.5 . . ?
Cl1S C1S H1S2 111.9 . . ?
H1S1 C1S H1S2 109.1 . . ?
Cl2S Cl1S C1S 17.5(7) 2_567 . ?
C1S Cl2S Cl2S 110(3) 2_567 2_567 ?
C1S Cl2S Cl1S 100(3) 2_567 2_567 ?
Cl2S Cl2S Cl1S 127.0(6) 2_567 2_567 ?
C1S Cl2S C1S 127(3) 2_567 . ?
Cl2S Cl2S C1S 17.3(7) 2_567 . ?
Cl1S Cl2S C1S 116.9(9) 2_567 . ?
C1S Cl2S H1S2 55(3) 2_567 2_567 ?
Cl2S Cl2S H1S2 120.0(17) 2_567 2_567 ?
Cl1S Cl2S H1S2 113.0(15) 2_567 2_567 ?
C1S Cl2S H1S2 127.3(12) . 2_567 ?
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 N1 2.0646(16) . ?
Pd P 2.1850(5) . ?
Pd Cl 2.3514(5) . ?
Pd C6 2.541(2) . ?
Pd Fe 2.7820(3) . ?
Fe C9 2.046(2) . ?
Fe C8 2.048(2) . ?
Fe C4 2.056(2) . ?
Fe C5 2.064(2) . ?
Fe C3 2.072(2) . ?
Fe C10 2.081(2) . ?
Fe C7 2.086(2) . ?
Fe C2 2.091(2) . ?
Fe C1 2.1266(19) . ?
Fe C6 2.1591(19) . ?
P C1 1.770(2) . ?
P C17 1.802(2) . ?
P C11 1.803(2) . ?
N1 C23 1.329(3) . ?
N1 C6 1.384(3) . ?
N2 C23 1.339(3) . ?
N2 C24 1.435(3) . ?
N2 H2N 0.8557 . ?
N3 C23 1.352(3) . ?
N3 C32 1.440(3) . ?
N3 H3N 0.8611 . ?
C1 C2 1.439(3) . ?
C1 C5 1.443(3) . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.436(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.391(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(3) . ?
C17 C18 1.397(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C29 1.398(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.501(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.511(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.394(4) . ?
C32 C33 1.401(3) . ?
C33 C34 1.393(4) . ?
C33 C38 1.498(4) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(3) . ?
C36 H36 0.9500 . ?
C37 C39 1.497(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Sb F3 1.851(2) . ?
Sb F2 1.8629(15) . ?
Sb F6 1.8651(15) . ?
Sb F1 1.8721(16) . ?
Sb F5 1.8735(19) . ?
Sb F4 1.8743(14) . ?
C1S Cl2S 0.58(2) 2_567 ?
C1S Cl2S 1.82(2) . ?
C1S Cl1S 1.90(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl1S Cl2S 1.706(7) 2_567 ?
Cl2S Cl2S 1.542(12) 2_567 ?
