#------------------------------------------------------------------------------
#$Date: 2021-09-25 02:08:32 +0300 (Sat, 25 Sep 2021) $
#$Revision: 269300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708423.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_7708423
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         'C58 H70 Cl2 Fe2 N6 P2 Pd, 2(F6 Sb)'
_chemical_formula_sum            'C58 H70 Cl2 F12 Fe2 N6 P2 Pd Sb2'
_chemical_formula_weight         1673.64
_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     dual
_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                90.376(8)
_cell_angle_beta                 104.974(6)
_cell_angle_gamma                112.399(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8295(16)
_cell_length_b                   10.7854(17)
_cell_length_c                   16.810(2)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     1580.7(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo with 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  0.0340
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0364
_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)+(0.0194P)²+4.6623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6401
_reflns_number_total             7260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02884g2.cif
_cod_data_source_block           ob322
_cod_original_cell_volume        1580.6(4)
_cod_database_code               7708423
_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   0.763
_shelx_estimated_absorpt_t_max   0.932
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 0.500000 0.000000 0.500000 0.01143(8) Uani 1 2 d S . P . .
Cl Cl 0.76197(9) 0.10710(8) 0.54967(5) 0.01883(16) Uani 1 1 d . . . . .
Fe Fe 0.49503(5) 0.23697(4) 0.70826(3) 0.01220(10) Uani 1 1 d . . . . .
P P 0.49917(9) 0.21527(8) 0.50125(5) 0.01138(15) Uani 1 1 d . . . . .
N1 N 0.5952(3) 0.1775(3) 0.89250(17) 0.0183(6) Uani 1 1 d . . . . .
H1N H 0.571366 0.202469 0.935165 0.022 Uiso 1 1 d R U . . .
N2 N 0.7832(3) 0.1560(3) 0.84274(18) 0.0220(6) Uani 1 1 d . . . . .
H2N H 0.722961 0.154558 0.794946 0.026 Uiso 1 1 d R U . . .
N3 N 0.8200(4) 0.1854(4) 0.98386(19) 0.0311(8) Uani 1 1 d . . . . .
H3N H 0.911667 0.183083 0.992759 0.037 Uiso 1 1 d R U . . .
C1 C 0.5582(4) 0.3036(3) 0.60336(19) 0.0137(6) Uani 1 1 d . . . . .
C2 C 0.4896(4) 0.3839(3) 0.6324(2) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.400355 0.395692 0.601760 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5775(4) 0.4428(3) 0.7146(2) 0.0202(7) Uani 1 1 d . . . . .
H3 H 0.557285 0.500630 0.748582 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7008(4) 0.4004(3) 0.7373(2) 0.0206(7) Uani 1 1 d . . . . .
H4 H 0.778081 0.425697 0.788874 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6892(4) 0.3139(3) 0.6697(2) 0.0163(6) Uani 1 1 d . . . . .
H5 H 0.756415 0.270218 0.668533 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4844(4) 0.1448(3) 0.8142(2) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.4565(4) 0.0479(3) 0.7477(2) 0.0190(7) Uani 1 1 d . . . . .
H7 H 0.514087 -0.005006 0.745755 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3269(4) 0.0450(3) 0.6847(2) 0.0219(7) Uani 1 1 d . . . . .
H8 H 0.282939 -0.010060 0.632858 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2741(4) 0.1383(4) 0.7125(2) 0.0238(8) Uani 1 1 d . . . . .
H9 H 0.187755 0.155265 0.682932 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3729(4) 0.2019(4) 0.7924(2) 0.0204(7) Uani 1 1 d . . . . .
H10 H 0.365742 0.270020 0.825208 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6304(4) 0.3199(3) 0.4466(2) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.6096(4) 0.2709(4) 0.3656(2) 0.0211(7) Uani 1 1 d . . . . .
H12 H 0.529727 0.185758 0.341803 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7040(4) 0.3449(4) 0.3194(2) 0.0265(8) Uani 1 1 d . . . . .
H13 H 0.687517 0.311950 0.263680 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8235(4) 0.4681(4) 0.3552(3) 0.0299(9) Uani 1 1 d . . . . .
H14 H 0.889803 0.518609 0.324207 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8456(4) 0.5163(4) 0.4349(2) 0.0230(7) Uani 1 1 d . . . . .
H15 H 0.927078 0.600476 0.458862 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7492(4) 0.4430(3) 0.4815(2) 0.0176(7) Uani 1 1 d . . . . .
H16 H 0.765153 0.477336 0.536771 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3167(4) 0.2246(3) 0.45131(19) 0.0140(6) Uani 1 1 d . . . . .
C18 C 0.2914(4) 0.2807(3) 0.3770(2) 0.0174(6) Uani 1 1 d . . . . .
H18 H 0.372759 0.319541 0.352518 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1473(4) 0.2799(3) 0.3388(2) 0.0217(7) Uani 1 1 d . . . . .
H19 H 0.130453 0.317030 0.287905 0.026 Uiso 1 1 calc R U . . .
C20 C 0.0293(4) 0.2256(3) 0.3744(2) 0.0216(7) Uani 1 1 d . . . . .
H20 H -0.068259 0.226727 0.348494 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0528(4) 0.1694(4) 0.4480(2) 0.0210(7) Uani 1 1 d . . . . .
H21 H -0.028930 0.131153 0.472335 0.025 Uiso 1 1 calc R U . . .
C22 C 0.1955(4) 0.1689(3) 0.4860(2) 0.0168(6) Uani 1 1 d . . . . .
H22 H 0.210849 0.130102 0.536385 0.020 Uiso 1 1 calc R U . . .
C23 C 0.7347(4) 0.1734(4) 0.9066(2) 0.0205(7) Uani 1 1 d . . . . .
C24 C 0.9275(4) 0.1420(5) 0.8447(2) 0.0299(9) Uani 1 1 d . . . . .
H24 H 0.960687 0.103951 0.896753 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8957(6) 0.0435(5) 0.7713(3) 0.0390(11) Uani 1 1 d . . . . .
H25A H 0.818445 -0.044421 0.775575 0.059 Uiso 1 1 calc R U . . .
H25B H 0.990486 0.033595 0.770785 0.059 Uiso 1 1 calc R U . . .
H25C H 0.857374 0.077278 0.719972 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0504(5) 0.2788(6) 0.8450(3) 0.0483(12) Uani 1 1 d . . . . .
H26A H 1.023474 0.313716 0.792171 0.072 Uiso 1 1 calc R U . . .
H26B H 1.148718 0.270538 0.852596 0.072 Uiso 1 1 calc R U . . .
H26C H 1.058891 0.341024 0.890557 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7760(5) 0.1957(5) 1.0600(2) 0.0321(9) Uani 1 1 d . . . . .
H27 H 0.661637 0.152222 1.046568 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8435(5) 0.1174(5) 1.1222(3) 0.0406(11) Uani 1 1 d . . . . .
H28A H 0.803354 0.022729 1.098785 0.061 Uiso 1 1 calc R U . . .
H28B H 0.815013 0.122393 1.173527 0.061 Uiso 1 1 calc R U . . .
H28C H 0.955500 0.156669 1.134359 0.061 Uiso 1 1 calc R U . . .
C29 C 0.8272(7) 0.3400(5) 1.0918(3) 0.0503(12) Uani 1 1 d . . . . .
H29A H 0.939529 0.382393 1.109259 0.075 Uiso 1 1 calc R U . . .
H29B H 0.788251 0.345869 1.139151 0.075 Uiso 1 1 calc R U . . .
H29C H 0.787536 0.386934 1.047779 0.075 Uiso 1 1 calc R U . . .
Sb Sb 0.35046(3) 0.27106(3) 1.07912(2) 0.02586(7) Uani 1 1 d . . . . .
F1 F 0.2714(5) 0.3966(4) 1.0361(2) 0.0874(13) Uani 1 1 d . . . . .
F3 F 0.4162(3) 0.2598(3) 0.98519(15) 0.0452(7) Uani 1 1 d . . . . .
F4 F 0.5346(3) 0.4135(3) 1.13103(17) 0.0498(7) Uani 1 1 d . . . . .
F5 F 0.2845(3) 0.2748(3) 1.17333(17) 0.0610(9) Uani 1 1 d . . . . .
F6 F 0.4313(4) 0.1479(3) 1.12154(19) 0.0644(9) Uani 1 1 d . . . . .
F2 F 0.1615(3) 0.1337(4) 1.02631(18) 0.0736(11) Uani 1 1 d . . . . .
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
Cl Pd Cl 180.0 . 2_656 ?
Cl Pd P 94.07(3) . 2_656 ?
Cl Pd P 85.93(3) 2_656 2_656 ?
Cl Pd P 85.93(3) . . ?
Cl Pd P 94.07(3) 2_656 . ?
P Pd P 180.0 2_656 . ?
C10 Fe C9 40.86(14) . . ?
C10 Fe C3 101.30(14) . . ?
C9 Fe C3 117.14(15) . . ?
C10 Fe C5 155.26(14) . . ?
C9 Fe C5 163.87(14) . . ?
C3 Fe C5 68.40(14) . . ?
C10 Fe C2 118.99(14) . . ?
C9 Fe C2 105.19(14) . . ?
C3 Fe C2 40.59(13) . . ?
C5 Fe C2 68.50(13) . . ?
C10 Fe C4 117.34(14) . . ?
C9 Fe C4 152.58(15) . . ?
C3 Fe C4 40.52(14) . . ?
C5 Fe C4 40.53(13) . . ?
C2 Fe C4 68.17(14) . . ?
C10 Fe C6 40.77(13) . . ?
C9 Fe C6 68.12(13) . . ?
C3 Fe C6 120.05(14) . . ?
C5 Fe C6 123.73(13) . . ?
C2 Fe C6 155.81(13) . . ?
C4 Fe C6 106.50(13) . . ?
C10 Fe C8 68.60(15) . . ?
C9 Fe C8 40.57(15) . . ?
C3 Fe C8 155.03(15) . . ?
C5 Fe C8 129.52(14) . . ?
C2 Fe C8 123.07(14) . . ?
C4 Fe C8 164.41(15) . . ?
C6 Fe C8 67.84(13) . . ?
C10 Fe C1 157.82(13) . . ?
C9 Fe C1 124.84(13) . . ?
C3 Fe C1 68.56(13) . . ?
C5 Fe C1 40.89(12) . . ?
C2 Fe C1 40.78(12) . . ?
C4 Fe C1 68.43(13) . . ?
C6 Fe C1 161.32(13) . . ?
C8 Fe C1 111.99(13) . . ?
C10 Fe C7 68.54(14) . . ?
C9 Fe C7 68.05(15) . . ?
C3 Fe C7 158.72(14) . . ?
C5 Fe C7 112.78(14) . . ?
C2 Fe C7 160.69(14) . . ?
C4 Fe C7 126.23(14) . . ?
C6 Fe C7 40.36(13) . . ?
C8 Fe C7 40.24(14) . . ?
C1 Fe C7 127.25(13) . . ?
C1 P C17 104.75(14) . . ?
C1 P C11 106.21(15) . . ?
C17 P C11 104.89(14) . . ?
C1 P Pd 114.10(10) . . ?
C17 P Pd 115.84(10) . . ?
C11 P Pd 110.21(10) . . ?
C23 N1 C6 124.9(3) . . ?
C23 N1 H1N 117.5 . . ?
C6 N1 H1N 117.6 . . ?
C23 N2 C24 127.5(3) . . ?
C23 N2 H2N 114.8 . . ?
C24 N2 H2N 117.7 . . ?
C23 N3 C27 126.7(3) . . ?
C23 N3 H3N 119.4 . . ?
C27 N3 H3N 113.8 . . ?
C2 C1 C5 107.0(3) . . ?
C2 C1 P 126.6(2) . . ?
C5 C1 P 126.3(2) . . ?
C2 C1 Fe 69.10(18) . . ?
C5 C1 Fe 68.98(17) . . ?
P C1 Fe 129.81(17) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe 69.53(19) . . ?
C1 C2 Fe 70.12(17) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe 69.93(19) . . ?
C2 C3 Fe 69.88(19) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Fe 69.56(19) . . ?
C5 C4 Fe 69.65(18) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe 69.82(18) . . ?
C1 C5 Fe 70.13(17) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 125.7 . . ?
N1 C6 C10 123.0(3) . . ?
N1 C6 C7 128.3(3) . . ?
C10 C6 C7 108.6(3) . . ?
N1 C6 Fe 129.4(2) . . ?
C10 C6 Fe 68.80(18) . . ?
C7 C6 Fe 70.60(18) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 Fe 69.15(19) . . ?
C6 C7 Fe 69.03(18) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe C7 H7 127.1 . . ?
C7 C8 C9 108.4(3) . . ?
C7 C8 Fe 70.61(19) . . ?
C9 C8 Fe 69.3(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe 70.12(19) . . ?
C10 C9 Fe 69.10(19) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.4 . . ?
C9 C10 C6 107.5(3) . . ?
C9 C10 Fe 70.04(19) . . ?
C6 C10 Fe 70.43(18) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 124.9 . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 P 123.7(2) . . ?
C12 C11 P 117.0(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C22 C17 C18 118.6(3) . . ?
C22 C17 P 119.1(2) . . ?
C18 C17 P 122.2(2) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N2 C23 N3 121.2(3) . . ?
N2 C23 N1 119.1(3) . . ?
N3 C23 N1 119.7(3) . . ?
N2 C24 C26 109.7(3) . . ?
N2 C24 C25 107.9(3) . . ?
C26 C24 C25 113.0(3) . . ?
N2 C24 H24 108.7 . . ?
C26 C24 H24 108.7 . . ?
C25 C24 H24 108.7 . . ?
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 C29 110.2(4) . . ?
N3 C27 C28 108.0(3) . . ?
C29 C27 C28 113.1(4) . . ?
N3 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C28 C27 H27 108.5 . . ?
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 . . ?
F6 Sb F4 90.69(15) . . ?
F6 Sb F2 91.83(18) . . ?
F4 Sb F2 177.39(17) . . ?
F6 Sb F5 89.55(16) . . ?
F4 Sb F5 89.82(12) . . ?
F2 Sb F5 89.52(13) . . ?
F6 Sb F1 179.24(19) . . ?
F4 Sb F1 88.74(18) . . ?
F2 Sb F1 88.7(2) . . ?
F5 Sb F1 90.95(17) . . ?
F6 Sb F3 88.26(14) . . ?
F4 Sb F3 91.30(12) . . ?
F2 Sb F3 89.45(13) . . ?
F5 Sb F3 177.55(14) . . ?
F1 Sb F3 91.25(15) . . ?
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 Cl 2.2960(9) . ?
Pd Cl 2.2960(9) 2_656 ?
Pd P 2.3249(8) 2_656 ?
Pd P 2.3249(8) . ?
Fe C10 2.031(3) . ?
Fe C9 2.043(3) . ?
Fe C3 2.044(3) . ?
Fe C5 2.047(3) . ?
Fe C2 2.049(3) . ?
Fe C4 2.049(3) . ?
Fe C6 2.053(3) . ?
Fe C8 2.054(3) . ?
Fe C1 2.062(3) . ?
Fe C7 2.073(3) . ?
P C1 1.798(3) . ?
P C17 1.815(3) . ?
P C11 1.816(3) . ?
N1 C23 1.348(4) . ?
N1 C6 1.415(4) . ?
N1 H1N 0.8800 . ?
N2 C23 1.320(4) . ?
N2 C24 1.474(4) . ?
N2 H2N 0.8621 . ?
N3 C23 1.327(4) . ?
N3 C27 1.470(5) . ?
N3 H3N 0.8840 . ?
C1 C2 1.433(4) . ?
C1 C5 1.436(4) . ?
C2 C3 1.420(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.423(5) . ?
C6 C7 1.424(5) . ?
C7 C8 1.420(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.387(5) . ?
C11 C12 1.393(5) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C26 1.508(7) . ?
C24 C25 1.510(6) . ?
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 C29 1.488(7) . ?
C27 C28 1.526(6) . ?
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 . ?
Sb F6 1.852(3) . ?
Sb F4 1.856(3) . ?
Sb F2 1.862(3) . ?
Sb F5 1.866(2) . ?
Sb F1 1.866(3) . ?
Sb F3 1.874(2) . ?
