#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:57:23 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280212 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061940.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_7061940
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 H40 Cl2 Fe O P2 Pd, C2 H4 Cl2'
_chemical_formula_sum            'C37 H44 Cl4 Fe O P2 Pd'
_chemical_formula_weight         870.71
_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-2017/1
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.203(2)
_cell_angle_beta                 94.117(2)
_cell_angle_gamma                113.043(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3654(6)
_cell_length_b                   11.5653(7)
_cell_length_c                   16.7030(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.33
_cell_volume                     1798.84(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_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 0.996
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0217
_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)+(0.0228P)²+1.5238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7645
_reflns_number_total             8278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04270c2.cif
_cod_data_source_block           pv273
_cod_depositor_comments
'Adding full bibliography for 7061932--7061940.cif.'
_cod_database_code               7061940
_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   0.709
_shelx_estimated_absorpt_t_max   0.902
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 0.24853(2) 0.20531(2) 0.72841(2) 0.00807(4) Uani 1 1 d . . . . .
Fe Fe 0.68516(2) 0.50901(2) 0.70377(2) 0.01034(5) Uani 1 1 d . . . . .
P1 P 0.26719(4) 0.37796(4) 0.66978(2) 0.00898(8) Uani 1 1 d . . . . .
P2 P 0.47342(4) 0.21264(4) 0.75130(2) 0.00847(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17749(4) 0.01549(4) 0.77848(2) 0.01371(8) Uani 1 1 d . . . . .
Cl2 Cl 0.00744(4) 0.16988(4) 0.71021(2) 0.01440(8) Uani 1 1 d . . . . .
O1 O 0.40225(13) 0.50883(12) 0.55849(7) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.54806(17) 0.58810(15) 0.68681(10) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.68074(17) 0.66221(15) 0.66153(11) 0.0161(3) Uani 1 1 d . . . . .
H2 H 0.694426 0.677910 0.608004 0.019 Uiso 1 1 calc R U . . .
C3 C 0.78675(18) 0.70722(16) 0.73098(12) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.884451 0.758706 0.732038 0.023 Uiso 1 1 calc R U . . .
C4 C 0.72288(18) 0.66267(16) 0.79895(11) 0.0188(3) Uani 1 1 d . . . . .
H4 H 0.770641 0.679309 0.852989 0.023 Uiso 1 1 calc R U . . .
C5 C 0.57498(17) 0.58876(15) 0.77228(10) 0.0145(3) Uani 1 1 d . . . . .
H5 H 0.506848 0.547562 0.805121 0.017 Uiso 1 1 calc R U . . .
C6 C 0.61367(16) 0.31969(14) 0.70663(9) 0.0103(3) Uani 1 1 d . . . . .
C7 C 0.60006(17) 0.33689(15) 0.62346(10) 0.0118(3) Uani 1 1 d . . . . .
H7 H 0.514128 0.303534 0.586292 0.014 Uiso 1 1 calc R U . . .
C8 C 0.73690(17) 0.41225(16) 0.60623(10) 0.0149(3) Uani 1 1 d . . . . .
H8 H 0.758050 0.438422 0.555896 0.018 Uiso 1 1 calc R U . . .
C9 C 0.83615(17) 0.44141(16) 0.67748(11) 0.0156(3) Uani 1 1 d . . . . .
H9 H 0.935427 0.490587 0.682909 0.019 Uiso 1 1 calc R U . . .
C10 C 0.76250(17) 0.38492(15) 0.73929(10) 0.0135(3) Uani 1 1 d . . . . .
H10 H 0.803991 0.389295 0.792899 0.016 Uiso 1 1 calc R U . . .
C11 C 0.42105(16) 0.50244(15) 0.62974(10) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.21464(16) 0.49448(14) 0.73049(9) 0.0106(3) Uani 1 1 d . . . . .
C13 C 0.15355(17) 0.47135(16) 0.80130(10) 0.0134(3) Uani 1 1 d . . . . .
H13 H 0.137319 0.393056 0.818562 0.016 Uiso 1 1 calc R U . . .
C14 C 0.11631(18) 0.56214(17) 0.84672(10) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.072957 0.544630 0.894175 0.021 Uiso 1 1 calc R U . . .
C15 C 0.14186(18) 0.67804(17) 0.82340(11) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.116705 0.739931 0.854901 0.022 Uiso 1 1 calc R U . . .
C16 C 0.20436(18) 0.70309(16) 0.75380(11) 0.0173(3) Uani 1 1 d . . . . .
H16 H 0.222536 0.782523 0.737701 0.021 Uiso 1 1 calc R U . . .
C17 C 0.24050(17) 0.61202(15) 0.70751(10) 0.0138(3) Uani 1 1 d . . . . .
H17 H 0.283123 0.629731 0.659855 0.017 Uiso 1 1 calc R U . . .
C18 C 0.15009(16) 0.30837(15) 0.57245(9) 0.0112(3) Uani 1 1 d . . . . .
C19 C 0.06278(18) 0.36230(16) 0.54256(10) 0.0165(3) Uani 1 1 d . . . . .
H19 H 0.060851 0.437551 0.573999 0.020 Uiso 1 1 calc R U . . .
C20 C -0.02181(19) 0.30568(18) 0.46643(11) 0.0217(4) Uani 1 1 d . . . . .
H20 H -0.081682 0.342332 0.446047 0.026 Uiso 1 1 calc R U . . .
C21 C -0.01906(19) 0.19635(18) 0.42035(11) 0.0220(4) Uani 1 1 d . . . . .
H21 H -0.076920 0.158295 0.368416 0.026 Uiso 1 1 calc R U . . .
C22 C 0.06762(19) 0.14214(17) 0.44959(11) 0.0205(4) Uani 1 1 d . . . . .
H22 H 0.069269 0.066977 0.417841 0.025 Uiso 1 1 calc R U . . .
C24 C 0.54914(17) 0.24816(15) 0.86065(9) 0.0126(3) Uani 1 1 d . . . . .
H24 H 0.650572 0.261262 0.861883 0.015 Uiso 1 1 calc R U . . .
C23 C 0.15238(18) 0.19810(16) 0.52565(10) 0.0163(3) Uani 1 1 d . . . . .
H23 H 0.212031 0.161063 0.545778 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4807(2) 0.14023(18) 0.90700(10) 0.0214(4) Uani 1 1 d . . . . .
H25A H 0.378724 0.121399 0.905644 0.026 Uiso 1 1 calc R U . . .
H25B H 0.488840 0.061359 0.879676 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5531(2) 0.17891(19) 0.99633(10) 0.0234(4) Uani 1 1 d . . . . .
H26A H 0.505664 0.109245 1.025599 0.028 Uiso 1 1 calc R U . . .
H26B H 0.653371 0.191445 0.997762 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5461(2) 0.3019(2) 1.03917(11) 0.0284(4) Uani 1 1 d . . . . .
H27A H 0.593614 0.325639 1.096611 0.034 Uiso 1 1 calc R U . . .
H27B H 0.445910 0.288497 1.039947 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6185(2) 0.4097(2) 0.99468(11) 0.0277(4) Uani 1 1 d . . . . .
H28A H 0.720134 0.426568 0.997221 0.033 Uiso 1 1 calc R U . . .
H28B H 0.611772 0.488999 1.022440 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5502(2) 0.37522(18) 0.90482(11) 0.0233(4) Uani 1 1 d . . . . .
H29A H 0.451724 0.368405 0.902264 0.028 Uiso 1 1 calc R U . . .
H29B H 0.603479 0.444489 0.876628 0.028 Uiso 1 1 calc R U . . .
C30 C 0.47626(16) 0.05711(14) 0.70671(9) 0.0104(3) Uani 1 1 d . . . . .
H30 H 0.414588 -0.008146 0.735872 0.012 Uiso 1 1 calc R U . . .
C31 C 0.41267(17) 0.01450(15) 0.61579(9) 0.0123(3) Uani 1 1 d . . . . .
H31A H 0.314952 0.009852 0.609541 0.015 Uiso 1 1 calc R U . . .
H31B H 0.469697 0.078483 0.585186 0.015 Uiso 1 1 calc R U . . .
C32 C 0.41009(18) -0.11686(15) 0.58015(10) 0.0152(3) Uani 1 1 d . . . . .
H32A H 0.343669 -0.182461 0.606269 0.018 Uiso 1 1 calc R U . . .
H32B H 0.374899 -0.139709 0.520615 0.018 Uiso 1 1 calc R U . . .
C33 C 0.55629(19) -0.11802(17) 0.59362(10) 0.0182(3) Uani 1 1 d . . . . .
H33A H 0.619838 -0.060409 0.561808 0.022 Uiso 1 1 calc R U . . .
H33B H 0.549020 -0.205932 0.573385 0.022 Uiso 1 1 calc R U . . .
C34 C 0.61969(19) -0.07420(16) 0.68443(11) 0.0173(3) Uani 1 1 d . . . . .
H34A H 0.561558 -0.136841 0.715480 0.021 Uiso 1 1 calc R U . . .
H34B H 0.716692 -0.071238 0.690992 0.021 Uiso 1 1 calc R U . . .
C35 C 0.62515(17) 0.05837(16) 0.71915(10) 0.0150(3) Uani 1 1 d . . . . .
H35A H 0.689525 0.122482 0.691245 0.018 Uiso 1 1 calc R U . . .
H35B H 0.662938 0.083322 0.778382 0.018 Uiso 1 1 calc R U . . .
C1S C 0.0389(3) 0.1786(2) 0.93371(14) 0.0381(5) Uani 1 1 d . . . . .
H1S1 H 0.096976 0.206824 0.890250 0.046 Uiso 1 1 calc R U . A 1
H1S2 H 0.096823 0.154866 0.972260 0.046 Uiso 1 1 calc R U . A 1
Cl1D Cl 0.0307(4) 0.3103(3) 0.9851(2) 0.0476(3) Uani 0.286(2) 1 d . . P B 1
Cl1S Cl -0.03599(15) 0.30081(9) 0.95278(8) 0.0476(3) Uani 0.714(2) 1 d . . P B 2
C2S C -0.0801(2) 0.0566(2) 0.89331(15) 0.0358(5) Uani 1 1 d . . . . .
H2S1 H -0.042400 -0.007662 0.873780 0.043 Uiso 1 1 calc R U . . .
H2S2 H -0.128762 0.070470 0.844892 0.043 Uiso 1 1 calc R U . . .
Cl2S Cl -0.20431(9) -0.00438(8) 0.95970(7) 0.0806(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
P2 Pd P1 106.765(15) . . ?
P2 Pd Cl1 85.231(14) . . ?
P1 Pd Cl1 167.668(14) . . ?
P2 Pd Cl2 172.057(14) . . ?
P1 Pd Cl2 81.101(14) . . ?
Cl1 Pd Cl2 86.859(14) . . ?
C1 Fe C2 42.06(6) . . ?
C1 Fe C6 120.15(6) . . ?
C2 Fe C6 154.40(7) . . ?
C1 Fe C5 41.65(7) . . ?
C2 Fe C5 69.92(7) . . ?
C6 Fe C5 109.41(7) . . ?
C1 Fe C7 104.66(7) . . ?
C2 Fe C7 116.81(7) . . ?
C6 Fe C7 41.49(6) . . ?
C5 Fe C7 125.60(7) . . ?
C1 Fe C10 158.32(7) . . ?
C2 Fe C10 159.52(7) . . ?
C6 Fe C10 41.56(6) . . ?
C5 Fe C10 124.22(7) . . ?
C7 Fe C10 69.13(6) . . ?
C1 Fe C9 158.14(7) . . ?
C2 Fe C9 120.93(7) . . ?
C6 Fe C9 69.31(6) . . ?
C5 Fe C9 158.60(7) . . ?
C7 Fe C9 68.49(6) . . ?
C10 Fe C9 40.62(7) . . ?
C1 Fe C8 120.99(7) . . ?
C2 Fe C8 102.42(7) . . ?
C6 Fe C8 69.46(6) . . ?
C5 Fe C8 160.59(7) . . ?
C7 Fe C8 40.77(6) . . ?
C10 Fe C8 68.62(7) . . ?
C9 Fe C8 40.49(7) . . ?
C1 Fe C3 69.05(7) . . ?
C2 Fe C3 40.41(7) . . ?
C6 Fe C3 164.77(7) . . ?
C5 Fe C3 68.52(7) . . ?
C7 Fe C3 152.19(7) . . ?
C10 Fe C3 126.14(7) . . ?
C9 Fe C3 106.81(7) . . ?
C8 Fe C3 117.78(7) . . ?
C1 Fe C4 68.95(7) . . ?
C2 Fe C4 68.41(7) . . ?
C6 Fe C4 128.66(7) . . ?
C5 Fe C4 40.60(7) . . ?
C7 Fe C4 164.69(7) . . ?
C10 Fe C4 111.40(7) . . ?
C9 Fe C4 122.55(7) . . ?
C8 Fe C4 154.49(7) . . ?
C3 Fe C4 40.13(7) . . ?
C18 P1 C12 109.26(7) . . ?
C18 P1 C11 96.63(7) . . ?
C12 P1 C11 96.05(7) . . ?
C18 P1 Pd 105.07(5) . . ?
C12 P1 Pd 114.44(5) . . ?
C11 P1 Pd 133.04(5) . . ?
C6 P2 C30 100.52(7) . . ?
C6 P2 C24 103.69(7) . . ?
C30 P2 C24 105.55(7) . . ?
C6 P2 Pd 119.65(5) . . ?
C30 P2 Pd 110.91(5) . . ?
C24 P2 Pd 114.79(5) . . ?
C5 C1 C2 107.97(14) . . ?
C5 C1 C11 126.54(15) . . ?
C2 C1 C11 123.66(15) . . ?
C5 C1 Fe 70.66(9) . . ?
C2 C1 Fe 70.06(9) . . ?
C11 C1 Fe 112.80(11) . . ?
C3 C2 C1 107.51(15) . . ?
C3 C2 Fe 71.48(10) . . ?
C1 C2 Fe 67.88(9) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe C2 H2 125.9 . . ?
C2 C3 C4 108.70(15) . . ?
C2 C3 Fe 68.11(9) . . ?
C4 C3 Fe 70.14(10) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 127.7 . . ?
C3 C4 C5 108.44(16) . . ?
C3 C4 Fe 69.72(10) . . ?
C5 C4 Fe 68.21(9) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 127.9 . . ?
C4 C5 C1 107.38(15) . . ?
C4 C5 Fe 71.19(9) . . ?
C1 C5 Fe 67.69(9) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe C5 H5 126.4 . . ?
C7 C6 C10 106.62(13) . . ?
C7 C6 P2 124.51(12) . . ?
C10 C6 P2 128.00(12) . . ?
C7 C6 Fe 69.50(9) . . ?
C10 C6 Fe 69.63(9) . . ?
P2 C6 Fe 133.91(8) . . ?
C8 C7 C6 108.56(14) . . ?
C8 C7 Fe 70.21(9) . . ?
C6 C7 Fe 69.00(9) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.6 . . ?
C9 C8 C7 107.95(14) . . ?
C9 C8 Fe 69.70(9) . . ?
C7 C8 Fe 69.02(9) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 108.66(14) . . ?
C8 C9 Fe 69.81(9) . . ?
C10 C9 Fe 69.31(9) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.20(14) . . ?
C9 C10 Fe 70.07(9) . . ?
C6 C10 Fe 68.81(9) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.8 . . ?
O1 C11 C1 123.67(15) . . ?
O1 C11 P1 117.08(12) . . ?
C1 C11 P1 119.13(12) . . ?
C13 C12 C17 118.60(14) . . ?
C13 C12 P1 121.64(12) . . ?
C17 C12 P1 119.72(12) . . ?
C14 C13 C12 120.41(15) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.60(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.61(15) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.10(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.67(15) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 119.60(15) . . ?
C19 C18 P1 122.80(12) . . ?
C23 C18 P1 117.58(12) . . ?
C18 C19 C20 119.81(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.30(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.27(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.76(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C29 C24 C25 111.35(14) . . ?
C29 C24 P2 110.37(11) . . ?
C25 C24 P2 115.12(11) . . ?
C29 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
P2 C24 H24 106.5 . . ?
C22 C23 C18 120.26(16) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C26 C25 C24 110.71(14) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.73(16) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 109.99(15) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 111.28(17) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C24 C29 C28 111.34(15) . . ?
C24 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 110.92(13) . . ?
C31 C30 P2 110.97(11) . . ?
C35 C30 P2 112.70(10) . . ?
C31 C30 H30 107.3 . . ?
C35 C30 H30 107.3 . . ?
P2 C30 H30 107.3 . . ?
C32 C31 C30 110.64(13) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 111.83(13) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 111.23(14) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.95(14) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C30 110.29(13) . . ?
C34 C35 H35A 109.6 . . ?
C30 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C30 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C2S C1S Cl1D 127.8(2) . . ?
C2S C1S Cl1S 106.55(18) . . ?
C2S C1S H1S1 105.3 . . ?
Cl1D C1S H1S1 105.3 . . ?
C2S C1S H1S2 105.3 . . ?
Cl1D C1S H1S2 105.3 . . ?
H1S1 C1S H1S2 106.0 . . ?
C1S C2S Cl2S 112.36(17) . . ?
C1S C2S H2S1 109.1 . . ?
Cl2S C2S H2S1 109.1 . . ?
C1S C2S H2S2 109.1 . . ?
Cl2S C2S H2S2 109.1 . . ?
H2S1 C2S H2S2 107.9 . . ?
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 P2 2.3008(4) . ?
Pd P1 2.3096(4) . ?
Pd Cl1 2.3390(4) . ?
Pd Cl2 2.3569(4) . ?
Fe C1 1.9948(16) . ?
Fe C2 2.0243(17) . ?
Fe C6 2.0283(15) . ?
Fe C5 2.0346(16) . ?
Fe C7 2.0350(15) . ?
Fe C10 2.0393(16) . ?
Fe C9 2.0494(16) . ?
Fe C8 2.0507(16) . ?
Fe C3 2.0685(17) . ?
Fe C4 2.0741(17) . ?
P1 C18 1.8159(16) . ?
P1 C12 1.8324(16) . ?
P1 C11 1.9306(16) . ?
P2 C6 1.8014(16) . ?
P2 C30 1.8459(15) . ?
P2 C24 1.8500(16) . ?
O1 C11 1.211(2) . ?
C1 C5 1.433(2) . ?
C1 C2 1.442(2) . ?
C1 C11 1.456(2) . ?
C2 C3 1.414(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.439(2) . ?
C6 C10 1.443(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.396(2) . ?
C12 C17 1.401(2) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 C23 1.395(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C24 C29 1.531(2) . ?
C24 C25 1.535(2) . ?
C24 H24 1.0000 . ?
C23 H23 0.9500 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(2) . ?
C30 C35 1.536(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1S C2S 1.477(3) . ?
C1S Cl1D 1.661(3) . ?
C1S Cl1S 1.858(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.769(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
