#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005346.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_7005346
loop_
_publ_author_name
'Kühnert, Janett'
'Dusek, Michal'
'Demel, Jan'
'Lang, Heinrich'
'Stepnicka, Petr'
_publ_section_title
;
 Synthesis, coordination and catalytic use of
 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing
 N-substituents.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2802
_journal_page_last               2811
_journal_paper_doi               10.1039/b701012e
_journal_year                    2007
_chemical_formula_moiety         'C29 H25 Cl2 Fe N2 O P Pd, C2 H4 O2'
_chemical_formula_sum            'C31 H29 Cl2 Fe N2 O3 P Pd'
_chemical_formula_weight         741.68
_chemical_name_common
;
trans-dichloro(N-(2-(pyrid-2-yl-kappa.N)methyl) 1'-
(diphenylphosphino-kappa.P)ferrocenecarboxamide) -acetic acid (1/1)
;
_chemical_name_systematic
;
trans-dichloro[N-{2-(pyrid-2-yl-kappa.N)methyl}
1'-(diphenylphosphino-kappa.P)ferrocenecarboxamide] -
acetic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.40(2)
_cell_angle_beta                 99.44(2)
_cell_angle_gamma                93.87(2)
_cell_formula_units_Z            2
_cell_length_a                   9.343(2)
_cell_length_b                   10.403(3)
_cell_length_c                   15.822(5)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.60
_cell_volume                     1484.6(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford KM4 CCD diffractometer'
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20227
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)

Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4185
_reflns_number_total             6157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701012e.txt
_cod_data_source_block           jk11abs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005346
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd -0.027180(19) 0.288761(18) 0.320872(12) 0.01567(6) Uani 1 1 d . . .
Fe Fe 0.36223(3) 0.46076(3) 0.26640(2) 0.01886(9) Uani 1 1 d . . .
P P -0.00253(6) 0.34972(6) 0.19464(4) 0.01548(15) Uani 1 1 d . . .
Cl1 Cl -0.09546(6) 0.48915(6) 0.37857(4) 0.02037(14) Uani 1 1 d . . .
Cl2 Cl 0.04445(7) 0.08598(6) 0.27015(4) 0.02496(15) Uani 1 1 d . . .
O O 0.41486(17) 0.22459(16) 0.41290(11) 0.0267(4) Uani 1 1 d . . .
N1 N 0.2302(2) 0.32479(19) 0.46307(12) 0.0179(5) Uani 1 1 d . . .
H1N H 0.1962 0.4110 0.4868 0.031(7) Uiso 1 1 d R . .
N2 N -0.0723(2) 0.21881(17) 0.43278(12) 0.0159(5) Uani 1 1 d . . .
C1 C 0.1830(2) 0.3712(2) 0.17826(15) 0.0170(6) Uani 1 1 d . . .
C2 C 0.2883(2) 0.2810(2) 0.19276(15) 0.0215(6) Uani 1 1 d . . .
H2 H 0.2735 0.2044 0.2141 0.026 Uiso 1 1 calc R . .
C3 C 0.4182(3) 0.3270(3) 0.16944(16) 0.0277(7) Uani 1 1 d . . .
H3 H 0.5038 0.2860 0.1723 0.033 Uiso 1 1 calc R . .
C4 C 0.3960(3) 0.4471(3) 0.14078(15) 0.0281(7) Uani 1 1 d . . .
H4 H 0.4649 0.4987 0.1220 0.034 Uiso 1 1 calc R . .
C5 C 0.2512(2) 0.4747(2) 0.14578(15) 0.0220(6) Uani 1 1 d . . .
H5 H 0.2079 0.5472 0.1306 0.026 Uiso 1 1 calc R . .
C6 C 0.3906(2) 0.4428(2) 0.39428(15) 0.0191(6) Uani 1 1 d . . .
C7 C 0.5278(2) 0.4676(3) 0.36852(15) 0.0237(6) Uani 1 1 d . . .
H7 H 0.6027 0.4131 0.3696 0.028 Uiso 1 1 calc R . .
C8 C 0.5295(3) 0.5898(2) 0.34098(16) 0.0250(6) Uani 1 1 d . . .
H8 H 0.6058 0.6297 0.3207 0.030 Uiso 1 1 calc R . .
C9 C 0.3951(3) 0.6406(2) 0.34967(16) 0.0248(6) Uani 1 1 d . . .
H9 H 0.3675 0.7198 0.3363 0.030 Uiso 1 1 calc R . .
C10 C 0.3095(3) 0.5498(2) 0.38234(15) 0.0209(6) Uani 1 1 d . . .
H10 H 0.2159 0.5592 0.3939 0.025 Uiso 1 1 calc R . .
C11 C 0.3470(2) 0.3221(2) 0.42365(15) 0.0189(6) Uani 1 1 d . . .
C12 C -0.0744(2) 0.5009(2) 0.17300(15) 0.0167(5) Uani 1 1 d . . .
C13 C -0.0069(3) 0.6214(2) 0.21995(16) 0.0227(6) Uani 1 1 d . . .
H13 H 0.0722 0.6239 0.2645 0.027 Uiso 1 1 calc R . .
C14 C -0.0549(3) 0.7371(2) 0.20179(17) 0.0287(7) Uani 1 1 d . . .
H14 H -0.0074 0.8171 0.2333 0.034 Uiso 1 1 calc R . .
C15 C -0.1739(3) 0.7344(3) 0.13649(17) 0.0316(7) Uani 1 1 d . . .
H15 H -0.2063 0.8125 0.1237 0.038 Uiso 1 1 calc R . .
C16 C -0.2441(3) 0.6158(3) 0.09047(17) 0.0308(7) Uani 1 1 d . . .
H16 H -0.3252 0.6141 0.0473 0.037 Uiso 1 1 calc R . .
C17 C -0.1951(3) 0.4990(3) 0.10785(16) 0.0239(6) Uani 1 1 d . . .
H17 H -0.2428 0.4193 0.0761 0.029 Uiso 1 1 calc R . .
C18 C -0.0960(2) 0.2249(2) 0.10357(15) 0.0166(6) Uani 1 1 d . . .
C19 C -0.0483(3) 0.2010(3) 0.02490(16) 0.0277(6) Uani 1 1 d . . .
H19 H 0.0341 0.2498 0.0174 0.033 Uiso 1 1 calc R . .
C20 C -0.1230(3) 0.1040(3) -0.04341(17) 0.0359(7) Uani 1 1 d . . .
H20 H -0.0897 0.0874 -0.0962 0.043 Uiso 1 1 calc R . .
C21 C -0.2460(3) 0.0329(3) -0.03278(18) 0.0354(7) Uani 1 1 d . . .
H21 H -0.2955 -0.0323 -0.0783 0.042 Uiso 1 1 calc R . .
C22 C -0.2963(3) 0.0581(2) 0.04538(17) 0.0285(7) Uani 1 1 d . . .
H22 H -0.3809 0.0115 0.0521 0.034 Uiso 1 1 calc R . .
C23 C -0.2206(2) 0.1525(2) 0.11333(16) 0.0208(6) Uani 1 1 d . . .
H23 H -0.2533 0.1679 0.1664 0.025 Uiso 1 1 calc R . .
C24 C 0.1841(2) 0.2118(2) 0.49668(16) 0.0232(6) Uani 1 1 d . . .
H24A H 0.2383 0.2187 0.5554 0.028 Uiso 1 1 calc R . .
H24B H 0.2093 0.1336 0.4609 0.028 Uiso 1 1 calc R . .
C25 C 0.0245(3) 0.1950(2) 0.49931(15) 0.0184(6) Uani 1 1 d . . .
C26 C -0.2156(3) 0.1945(2) 0.43354(16) 0.0229(6) Uani 1 1 d . . .
H26 H -0.2826 0.2110 0.3874 0.027 Uiso 1 1 calc R . .
C27 C -0.2672(3) 0.1466(2) 0.49938(16) 0.0240(6) Uani 1 1 d . . .
H27 H -0.3669 0.1305 0.4978 0.029 Uiso 1 1 calc R . .
C28 C -0.1673(3) 0.1229(2) 0.56802(16) 0.0240(6) Uani 1 1 d . . .
H28 H -0.1984 0.0912 0.6140 0.029 Uiso 1 1 calc R . .
C29 C -0.0212(3) 0.1470(2) 0.56727(16) 0.0219(6) Uani 1 1 d . . .
H29 H 0.0473 0.1308 0.6128 0.026 Uiso 1 1 calc R . .
C30 C 0.4843(3) -0.0220(3) 0.2497(2) 0.0413(8) Uani 1 1 d . . .
C31 C 0.4791(4) -0.1563(3) 0.1965(2) 0.0707(12) Uani 1 1 d . . .
H31A H 0.4971 -0.1500 0.1393 0.106 Uiso 1 1 calc R . .
H31B H 0.3846 -0.2023 0.1916 0.106 Uiso 1 1 calc R . .
H31C H 0.5522 -0.2032 0.2242 0.106 Uiso 1 1 calc R . .
O31 O 0.5396(2) 0.0742(2) 0.23129(15) 0.0571(6) Uani 1 1 d . . .
O32 O 0.4184(2) -0.01740(19) 0.31719(14) 0.0496(6) Uani 1 1 d . . .
H1O H 0.4374 0.0837 0.3482 0.074 Uiso 1 1 d R . .
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'
N N 0.0061 0.0033 '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'
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'
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
N2 Pd P 173.67(5) . . ?
N2 Pd Cl1 88.84(6) . . ?
P Pd Cl1 92.78(3) . . ?
N2 Pd Cl2 88.54(6) . . ?
P Pd Cl2 89.96(3) . . ?
Cl1 Pd Cl2 177.08(2) . . ?
C2 Fe C7 116.63(10) . . ?
C2 Fe C3 40.40(9) . . ?
C7 Fe C3 103.25(10) . . ?
C2 Fe C6 107.48(10) . . ?
C7 Fe C6 41.05(9) . . ?
C3 Fe C6 123.96(10) . . ?
C2 Fe C1 40.98(9) . . ?
C7 Fe C1 153.55(10) . . ?
C3 Fe C1 68.49(10) . . ?
C6 Fe C1 121.63(10) . . ?
C2 Fe C8 150.14(10) . . ?
C7 Fe C8 40.66(9) . . ?
C3 Fe C8 115.62(10) . . ?
C6 Fe C8 68.55(10) . . ?
C1 Fe C8 165.74(10) . . ?
C2 Fe C4 68.32(11) . . ?
C7 Fe C4 122.49(10) . . ?
C3 Fe C4 40.74(10) . . ?
C6 Fe C4 160.68(10) . . ?
C1 Fe C4 68.42(10) . . ?
C8 Fe C4 105.19(11) . . ?
C2 Fe C5 68.59(10) . . ?
C7 Fe C5 161.14(10) . . ?
C3 Fe C5 68.33(10) . . ?
C6 Fe C5 157.49(9) . . ?
C1 Fe C5 40.86(9) . . ?
C8 Fe C5 126.24(10) . . ?
C4 Fe C5 40.39(9) . . ?
C2 Fe C10 129.06(10) . . ?
C7 Fe C10 68.27(10) . . ?
C3 Fe C10 163.20(11) . . ?
C6 Fe C10 40.35(9) . . ?
C1 Fe C10 112.29(9) . . ?
C8 Fe C10 68.06(10) . . ?
C4 Fe C10 156.03(11) . . ?
C5 Fe C10 124.03(10) . . ?
C2 Fe C9 167.78(10) . . ?
C7 Fe C9 68.06(10) . . ?
C3 Fe C9 151.63(10) . . ?
C6 Fe C9 68.04(10) . . ?
C1 Fe C9 130.70(10) . . ?
C8 Fe C9 40.31(9) . . ?
C4 Fe C9 119.77(11) . . ?
C5 Fe C9 110.88(10) . . ?
C10 Fe C9 40.35(9) . . ?
C1 P C18 105.93(11) . . ?
C1 P C12 103.10(11) . . ?
C18 P C12 104.20(11) . . ?
C1 P Pd 114.42(8) . . ?
C18 P Pd 109.79(8) . . ?
C12 P Pd 118.26(8) . . ?
C11 N1 C24 119.4(2) . . ?
C11 N1 H1N 119.8 . . ?
C24 N1 H1N 117.6 . . ?
C25 N2 C26 118.6(2) . . ?
C25 N2 Pd 127.33(16) . . ?
C26 N2 Pd 114.08(15) . . ?
C2 C1 C5 107.3(2) . . ?
C2 C1 P 124.58(18) . . ?
C5 C1 P 128.07(18) . . ?
C2 C1 Fe 68.92(13) . . ?
C5 C1 Fe 69.93(13) . . ?
P C1 Fe 128.28(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Fe 70.25(14) . . ?
C1 C2 Fe 70.10(14) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 125.5 . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 Fe 69.35(14) . . ?
C4 C3 Fe 69.87(15) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.4 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe 70.08(14) . . ?
C3 C4 Fe 69.39(15) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 Fe 69.53(14) . . ?
C1 C5 Fe 69.21(13) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.7 . . ?
C10 C6 C7 107.6(2) . . ?
C10 C6 C11 128.8(2) . . ?
C7 C6 C11 123.5(2) . . ?
C10 C6 Fe 70.25(14) . . ?
C7 C6 Fe 69.16(14) . . ?
C11 C6 Fe 123.90(16) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 Fe 70.10(14) . . ?
C6 C7 Fe 69.79(13) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 125.7 . . ?
C9 C8 C7 108.0(2) . . ?
C9 C8 Fe 70.31(14) . . ?
C7 C8 Fe 69.24(13) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.0 . . ?
C8 C9 C10 108.2(2) . . ?
C8 C9 Fe 69.38(14) . . ?
C10 C9 Fe 69.66(14) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.6 . . ?
C6 C10 C9 108.3(2) . . ?
C6 C10 Fe 69.41(14) . . ?
C9 C10 Fe 69.99(14) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe C10 H10 126.3 . . ?
O C11 N1 122.2(2) . . ?
O C11 C6 121.6(2) . . ?
N1 C11 C6 116.2(2) . . ?
C13 C12 C17 118.6(2) . . ?
C13 C12 P 120.19(17) . . ?
C17 C12 P 121.20(18) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 119.2(2) . . ?
C19 C18 P 122.03(19) . . ?
C23 C18 P 118.81(18) . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N1 C24 C25 114.73(19) . . ?
N1 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N1 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N2 C25 C29 120.9(2) . . ?
N2 C25 C24 119.5(2) . . ?
C29 C25 C24 119.5(2) . . ?
N2 C26 C27 123.0(2) . . ?
N2 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 118.3(2) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C25 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C25 C29 H29 119.8 . . ?
O31 C30 O32 122.8(3) . . ?
O31 C30 C31 123.2(3) . . ?
O32 C30 C31 114.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O32 H1O 103.2 . . ?
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 N2 2.124(2) . ?
Pd P 2.2433(9) . ?
Pd Cl1 2.2956(9) . ?
Pd Cl2 2.3017(9) . ?
Fe C2 2.027(2) . ?
Fe C7 2.033(2) . ?
Fe C3 2.038(3) . ?
Fe C6 2.041(2) . ?
Fe C1 2.042(2) . ?
Fe C8 2.044(2) . ?
Fe C4 2.045(3) . ?
Fe C5 2.052(2) . ?
Fe C10 2.052(2) . ?
Fe C9 2.056(3) . ?
P C1 1.800(2) . ?
P C18 1.812(2) . ?
P C12 1.817(2) . ?
O C11 1.233(3) . ?
N1 C11 1.342(3) . ?
N1 C24 1.443(3) . ?
N1 H1N 1.0012 . ?
N2 C25 1.341(3) . ?
N2 C26 1.348(3) . ?
C1 C2 1.424(3) . ?
C1 C5 1.429(3) . ?
C2 C3 1.404(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.412(3) . ?
C6 C7 1.428(3) . ?
C6 C11 1.470(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.387(3) . ?
C12 C17 1.394(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.376(3) . ?
C18 C23 1.389(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.498(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.380(3) . ?
C26 C27 1.374(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O31 1.199(3) . ?
C30 O32 1.312(3) . ?
C30 C31 1.489(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O32 H1O 1.0667 . ?
