#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:57:23 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061937.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_7061937
loop_
_publ_author_name
'Vosáhlo, Petr'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis, coordination behavior, and catalytic properties of dppf
 congeners with an inserted carbonyl moiety
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21536
_journal_page_last               21552
_journal_paper_doi               10.1039/D2NJ04270C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C35 H28 Cl2 Fe O P2 Pd, 3(C H2 Cl2)'
_chemical_formula_sum            'C38 H34 Cl8 Fe O P2 Pd'
_chemical_formula_weight         1014.44
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                110.403(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                98.716(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6263(5)
_cell_length_b                   13.0647(6)
_cell_length_c                   16.3339(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.68
_cell_volume                     1988.54(17)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         2.307
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+1.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8196
_reflns_number_total             9147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04270c2.cif
_cod_data_source_block           mo_pv160
_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_database_code               7061937
_shelx_shelxl_version_number     2014/7
_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   0.684
_shelx_estimated_absorpt_t_max   0.944
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 0.20858(2) 0.57541(2) 0.24347(2) 0.01004(4) Uani 1 1 d . . . . .
Fe Fe 0.65581(2) 0.62060(2) 0.28611(2) 0.01202(6) Uani 1 1 d . . . . .
Cl1 Cl 0.04330(4) 0.41029(4) 0.14133(3) 0.01785(9) Uani 1 1 d . . . . .
Cl2 Cl 0.08228(4) 0.60315(4) 0.34496(3) 0.01756(9) Uani 1 1 d . . . . .
P1 P 0.34991(5) 0.73971(4) 0.35742(3) 0.01120(9) Uani 1 1 d . . . . .
P2 P 0.32557(4) 0.55195(4) 0.14145(3) 0.01043(9) Uani 1 1 d . . . . .
O1 O 0.49647(14) 0.87807(12) 0.30708(10) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.63213(18) 0.77355(15) 0.35960(12) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.68503(19) 0.72084(17) 0.41978(13) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.6435 0.7004 0.4591 0.021 Uiso 1 1 calc R U . . .
C3 C 0.81082(19) 0.70489(18) 0.40970(13) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.8684 0.6726 0.4419 0.024 Uiso 1 1 calc R U . . .
C4 C 0.83580(19) 0.74524(17) 0.34354(14) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.9127 0.7441 0.3238 0.024 Uiso 1 1 calc R U . . .
C5 C 0.72728(18) 0.78735(16) 0.31187(13) 0.0169(4) Uani 1 1 d . . . . .
H5 H 0.7184 0.8191 0.2672 0.020 Uiso 1 1 calc R U . . .
C6 C 0.48451(18) 0.52457(15) 0.18222(12) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.51039(19) 0.47912(16) 0.25162(13) 0.0158(4) Uani 1 1 d . . . . .
H7 H 0.4533 0.4691 0.2863 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6362(2) 0.45184(17) 0.25914(14) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.6780 0.4210 0.3001 0.024 Uiso 1 1 calc R U . . .
C9 C 0.68859(19) 0.47864(16) 0.19474(14) 0.0182(4) Uani 1 1 d . . . . .
H9 H 0.7716 0.4690 0.1856 0.022 Uiso 1 1 calc R U . . .
C10 C 0.59563(18) 0.52222(16) 0.14643(13) 0.0154(4) Uani 1 1 d . . . . .
H10 H 0.6051 0.5457 0.0989 0.018 Uiso 1 1 calc R U . . .
C11 C 0.50651(18) 0.80838(15) 0.33996(12) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.26352(18) 0.85184(15) 0.37980(13) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.22600(19) 0.89668(17) 0.31429(14) 0.0183(4) Uani 1 1 d . . . . .
H13 H 0.2481 0.8704 0.2589 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1563(2) 0.97991(17) 0.32985(15) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.1314 1.0106 0.2852 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1230(2) 1.01809(17) 0.41009(16) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.0764 1.0756 0.4209 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1576(2) 0.97234(18) 0.47460(15) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.1336 0.9978 0.5292 0.030 Uiso 1 1 calc R U . . .
C17 C 0.22730(19) 0.88932(17) 0.45969(13) 0.0190(4) Uani 1 1 d . . . . .
H17 H 0.2504 0.8580 0.5040 0.023 Uiso 1 1 calc R U . . .
C18 C 0.41483(18) 0.72886(16) 0.46692(12) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.49931(19) 0.82496(16) 0.54357(13) 0.0166(4) Uani 1 1 d . . . . .
H19 H 0.5189 0.8956 0.5387 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5544(2) 0.81684(17) 0.62665(13) 0.0198(4) Uani 1 1 d . . . . .
H20 H 0.6117 0.8820 0.6787 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5261(2) 0.71358(18) 0.63391(14) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.5637 0.7084 0.6910 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4428(2) 0.61808(18) 0.55797(14) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.4241 0.5475 0.5630 0.025 Uiso 1 1 calc R U . . .
C23 C 0.38641(19) 0.62557(16) 0.47429(13) 0.0160(4) Uani 1 1 d . . . . .
H23 H 0.3288 0.5603 0.4225 0.019 Uiso 1 1 calc R U . . .
C24 C 0.34153(18) 0.67009(15) 0.10692(12) 0.0135(3) Uani 1 1 d . . . . .
C25 C 0.4532(2) 0.71528(18) 0.08858(16) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.5313 0.6882 0.0983 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4501(3) 0.8002(2) 0.05592(19) 0.0336(5) Uani 1 1 d . . . . .
H26 H 0.5266 0.8313 0.0436 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3364(2) 0.84014(19) 0.04108(16) 0.0287(5) Uani 1 1 d . . . . .
H27 H 0.3351 0.8979 0.0185 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2251(2) 0.79585(18) 0.05921(15) 0.0248(4) Uani 1 1 d . . . . .
H28 H 0.1471 0.8230 0.0491 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2278(2) 0.71115(17) 0.09234(14) 0.0190(4) Uani 1 1 d . . . . .
H29 H 0.1515 0.6809 0.1052 0.023 Uiso 1 1 calc R U . . .
C30 C 0.24718(18) 0.42881(15) 0.03178(12) 0.0132(3) Uani 1 1 d . . . . .
C31 C 0.2758(2) 0.32569(16) 0.02354(13) 0.0180(4) Uani 1 1 d . . . . .
H31 H 0.3377 0.3206 0.0741 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2139(2) 0.23020(17) -0.05848(14) 0.0208(4) Uani 1 1 d . . . . .
H32 H 0.2328 0.1598 -0.0636 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1248(2) 0.23753(18) -0.13283(14) 0.0210(4) Uani 1 1 d . . . . .
H33 H 0.0832 0.1724 -0.1889 0.025 Uiso 1 1 calc R U . . .
C34 C 0.09666(19) 0.33988(18) -0.12518(13) 0.0198(4) Uani 1 1 d . . . . .
H34 H 0.0361 0.3449 -0.1763 0.024 Uiso 1 1 calc R U . . .
C35 C 0.15646(18) 0.43547(16) -0.04301(13) 0.0162(4) Uani 1 1 d . . . . .
H35 H 0.1356 0.5052 -0.0378 0.019 Uiso 1 1 calc R U . . .
C1S C -0.0200(2) 0.3259(2) 0.32381(16) 0.0300(5) Uani 1 1 d . . . . .
H1S1 H -0.0145 0.3920 0.3070 0.036 Uiso 1 1 calc R U . . .
H1S2 H -0.0766 0.2582 0.2682 0.036 Uiso 1 1 calc R U . . .
Cl1S Cl 0.14363(7) 0.30801(6) 0.36025(5) 0.04289(15) Uani 1 1 d . . . . .
Cl2S Cl -0.09566(7) 0.34678(6) 0.41141(5) 0.04156(15) Uani 1 1 d . . . . .
C2S C 0.6531(3) 1.0745(2) 0.2557(2) 0.0400(6) Uani 1 1 d . . . . .
H2S1 H 0.5790 1.0077 0.2396 0.048 Uiso 1 1 calc R U . . .
H2S2 H 0.6559 1.1334 0.3146 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.62001(8) 1.12593(8) 0.16900(6) 0.0596(2) Uani 1 1 d . . . . .
Cl4S Cl 0.80583(7) 1.03628(5) 0.27081(6) 0.04346(16) Uani 1 1 d . . . . .
C3S C 0.1128(3) 0.1545(2) 0.1105(2) 0.0383(6) Uani 1 1 d . . . . .
H3S1 H 0.1305 0.2322 0.1572 0.046 Uiso 1 1 calc R U . . .
H3S2 H 0.0827 0.1564 0.0488 0.046 Uiso 1 1 calc R U . . .
Cl5S Cl 0.26307(8) 0.11176(6) 0.12420(5) 0.04912(18) Uani 1 1 d . . . . .
Cl6S Cl -0.01590(9) 0.06554(8) 0.12163(5) 0.0653(3) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
P1 Pd P2 98.138(17) . . ?
P1 Pd Cl1 171.218(17) . . ?
P2 Pd Cl1 90.632(17) . . ?
P1 Pd Cl2 82.165(17) . . ?
P2 Pd Cl2 177.508(17) . . ?
Cl1 Pd Cl2 89.053(17) . . ?
C6 Fe C7 41.78(7) . . ?
C6 Fe C1 110.62(7) . . ?
C7 Fe C1 119.03(7) . . ?
C6 Fe C2 130.38(8) . . ?
C7 Fe C2 106.95(8) . . ?
C1 Fe C2 41.52(8) . . ?
C6 Fe C5 120.61(8) . . ?
C7 Fe C5 154.60(8) . . ?
C1 Fe C5 41.52(7) . . ?
C2 Fe C5 69.42(8) . . ?
C6 Fe C8 69.36(8) . . ?
C7 Fe C8 40.77(7) . . ?
C1 Fe C8 150.51(8) . . ?
C2 Fe C8 114.65(8) . . ?
C5 Fe C8 164.32(8) . . ?
C6 Fe C10 41.33(7) . . ?
C7 Fe C10 69.10(7) . . ?
C1 Fe C10 132.43(8) . . ?
C2 Fe C10 170.89(7) . . ?
C5 Fe C10 110.39(8) . . ?
C8 Fe C10 68.14(8) . . ?
C6 Fe C3 167.15(8) . . ?
C7 Fe C3 126.46(8) . . ?
C1 Fe C3 68.70(8) . . ?
C2 Fe C3 40.65(7) . . ?
C5 Fe C3 67.99(8) . . ?
C8 Fe C3 104.61(8) . . ?
C10 Fe C3 148.30(8) . . ?
C6 Fe C4 152.54(8) . . ?
C7 Fe C4 163.74(8) . . ?
C1 Fe C4 68.55(7) . . ?
C2 Fe C4 68.38(8) . . ?
C5 Fe C4 40.09(8) . . ?
C8 Fe C4 125.61(8) . . ?
C10 Fe C4 117.73(8) . . ?
C3 Fe C4 40.09(8) . . ?
C6 Fe C9 68.91(7) . . ?
C7 Fe C9 68.39(8) . . ?
C1 Fe C9 169.10(8) . . ?
C2 Fe C9 147.09(8) . . ?
C5 Fe C9 128.64(8) . . ?
C8 Fe C9 40.26(8) . . ?
C10 Fe C9 40.20(7) . . ?
C3 Fe C9 114.33(8) . . ?
C4 Fe C9 106.56(8) . . ?
C18 P1 C12 106.03(8) . . ?
C18 P1 C11 103.48(8) . . ?
C12 P1 C11 102.41(8) . . ?
C18 P1 Pd 113.46(6) . . ?
C12 P1 Pd 110.77(6) . . ?
C11 P1 Pd 119.35(6) . . ?
C6 P2 C24 112.52(8) . . ?
C6 P2 C30 101.02(8) . . ?
C24 P2 C30 103.42(8) . . ?
C6 P2 Pd 112.99(6) . . ?
C24 P2 Pd 110.83(6) . . ?
C30 P2 Pd 115.40(6) . . ?
C2 C1 C5 107.25(16) . . ?
C2 C1 C11 132.16(17) . . ?
C5 C1 C11 120.57(17) . . ?
C2 C1 Fe 69.27(11) . . ?
C5 C1 Fe 69.93(11) . . ?
C11 C1 Fe 124.39(13) . . ?
C3 C2 C1 107.66(17) . . ?
C3 C2 Fe 70.94(11) . . ?
C1 C2 Fe 69.22(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.3 . . ?
C4 C3 C2 108.55(17) . . ?
C4 C3 Fe 70.25(11) . . ?
C2 C3 Fe 68.41(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 127.2 . . ?
C5 C4 C3 108.70(17) . . ?
C5 C4 Fe 69.07(11) . . ?
C3 C4 Fe 69.66(11) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe C4 H4 127.2 . . ?
C4 C5 C1 107.85(17) . . ?
C4 C5 Fe 70.84(11) . . ?
C1 C5 Fe 68.54(10) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C10 C6 C7 107.11(16) . . ?
C10 C6 P2 130.28(14) . . ?
C7 C6 P2 121.77(14) . . ?
C10 C6 Fe 71.01(10) . . ?
C7 C6 Fe 69.40(10) . . ?
P2 C6 Fe 132.59(10) . . ?
C8 C7 C6 108.15(16) . . ?
C8 C7 Fe 70.87(11) . . ?
C6 C7 Fe 68.82(10) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.22(17) . . ?
C7 C8 Fe 68.37(11) . . ?
C9 C8 Fe 70.54(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.8 . . ?
C10 C9 C8 108.48(16) . . ?
C10 C9 Fe 69.40(10) . . ?
C8 C9 Fe 69.21(11) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 127.2 . . ?
C9 C10 C6 108.03(16) . . ?
C9 C10 Fe 70.41(11) . . ?
C6 C10 Fe 67.65(10) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 127.5 . . ?
O1 C11 C1 121.12(17) . . ?
O1 C11 P1 117.04(14) . . ?
C1 C11 P1 121.72(13) . . ?
C13 C12 C17 119.19(17) . . ?
C13 C12 P1 119.95(14) . . ?
C17 C12 P1 120.76(15) . . ?
C14 C13 C12 120.14(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.89(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.25(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C23 C18 C19 119.91(17) . . ?
C23 C18 P1 120.80(14) . . ?
C19 C18 P1 119.23(14) . . ?
C20 C19 C18 119.87(18) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.16(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.11(18) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.12(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.83(18) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C29 119.26(17) . . ?
C25 C24 P2 124.84(15) . . ?
C29 C24 P2 115.75(14) . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 120.75(18) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C35 119.45(17) . . ?
C31 C30 P2 119.34(14) . . ?
C35 C30 P2 121.18(14) . . ?
C32 C31 C30 120.17(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.13(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.92(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.39(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.92(18) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
Cl2S C1S Cl1S 111.40(13) . . ?
Cl2S C1S H1S1 109.3 . . ?
Cl1S C1S H1S1 109.3 . . ?
Cl2S C1S H1S2 109.3 . . ?
Cl1S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl3S C2S Cl4S 112.24(14) . . ?
Cl3S C2S H2S1 109.2 . . ?
Cl4S C2S H2S1 109.2 . . ?
Cl3S C2S H2S2 109.2 . . ?
Cl4S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
Cl6S C3S Cl5S 113.01(14) . . ?
Cl6S C3S H3S1 109.0 . . ?
Cl5S C3S H3S1 109.0 . . ?
Cl6S C3S H3S2 109.0 . . ?
Cl5S C3S H3S2 109.0 . . ?
H3S1 C3S H3S2 107.8 . . ?
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 P1 2.2780(5) . ?
Pd P2 2.2792(5) . ?
Pd Cl1 2.3287(5) . ?
Pd Cl2 2.3460(4) . ?
Fe C6 2.0176(18) . ?
Fe C7 2.0253(19) . ?
Fe C1 2.0312(18) . ?
Fe C2 2.0318(19) . ?
Fe C5 2.0499(19) . ?
Fe C8 2.058(2) . ?
Fe C10 2.0627(18) . ?
Fe C3 2.0653(19) . ?
Fe C4 2.0732(19) . ?
Fe C9 2.0761(19) . ?
P1 C18 1.8150(18) . ?
P1 C12 1.8226(19) . ?
P1 C11 1.9013(19) . ?
P2 C6 1.7944(19) . ?
P2 C24 1.8176(18) . ?
P2 C30 1.8280(18) . ?
O1 C11 1.213(2) . ?
C1 C2 1.440(3) . ?
C1 C5 1.447(3) . ?
C1 C11 1.472(2) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.441(2) . ?
C6 C7 1.442(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.395(3) . ?
C12 C17 1.396(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.391(3) . ?
C18 C19 1.400(3) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.390(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 C35 1.396(3) . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C1S Cl2S 1.769(2) . ?
C1S Cl1S 1.773(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.753(3) . ?
C2S Cl4S 1.755(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl6S 1.744(3) . ?
C3S Cl5S 1.759(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
