#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:51:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178704 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/15/4081526.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_4081526
loop_
_publ_author_name
'Klapp, Lutz R. R.'
'Bruhn, Clemens'
'Leibold, Michael'
'Siemeling, Ulrich'
_publ_section_title
;
 Ferrocene-Based Bis(guanidines): Superbases for Tridentate
 N,Fe,N-Coordination
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5862
_journal_paper_doi               10.1021/om400454v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C32 H48 Cl Fe N6 Pd, 0.5(Cl6 Pd2), C H2 Cl2'
_chemical_formula_sum            'C66 H100 Cl12 Fe2 N12 Pd4'
_chemical_formula_weight         2024.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                101.933(8)
_cell_angle_beta                 95.294(9)
_cell_angle_gamma                102.559(9)
_cell_formula_units_Z            1
_cell_length_a                   10.1802(13)
_cell_length_b                   10.3667(11)
_cell_length_c                   20.487(2)
_cell_measurement_reflns_used    12375
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.05
_cell_volume                     2043.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      ' 192 frames, detector distance = 138 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2007
_diffrn_reflns_av_sigmaI/netI    0.1550
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13523
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.05
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.102
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.413
_refine_ls_extinction_coef       0.0257(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.084
_refine_ls_R_factor_all          0.2526
_refine_ls_R_factor_gt           0.2224
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5535
_refine_ls_wR_factor_ref         0.5627
_reflns_number_gt                4872
_reflns_number_total             6894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400454v_si_002.cif
_cod_data_source_block           i1174b
_cod_database_code               4081526
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
C1 C 0.2952(10) 0.4303(9) 0.2433(6) 0.047(3) Uani 1 1 d .
C2 C 0.2534(12) 0.4804(9) 0.3067(6) 0.052(3) Uani 1 1 d .
H2A H 0.1626 0.4689 0.3163 0.062 Uiso 1 1 calc R
C3 C 0.3669(13) 0.5467(12) 0.3501(6) 0.064(4) Uani 1 1 d .
H3A H 0.3667 0.5906 0.3956 0.077 Uiso 1 1 calc R
C4 C 0.4785(14) 0.5440(14) 0.3222(7) 0.067(3) Uiso 1 1 d .
H4A H 0.5686 0.5856 0.3442 0.080 Uiso 1 1 calc R
C5 C 0.4447(14) 0.4746(12) 0.2591(7) 0.066(4) Uani 1 1 d .
H5A H 0.5068 0.4559 0.2286 0.079 Uiso 1 1 calc R
C6 C 0.3067(9) 0.1419(9) 0.3222(5) 0.046(2) Uani 1 1 d .
C7 C 0.3179(12) 0.2329(10) 0.3871(6) 0.061(3) Uani 1 1 d .
H7A H 0.2457 0.2381 0.4130 0.073 Uiso 1 1 calc R
C9 C 0.5327(13) 0.2745(12) 0.3528(6) 0.058(4) Uani 1 1 d .
H9A H 0.6266 0.3123 0.3531 0.070 Uiso 1 1 calc R
C10 C 0.4523(10) 0.1783(10) 0.3042(5) 0.050(3) Uani 1 1 d .
H10A H 0.4801 0.1371 0.2636 0.061 Uiso 1 1 calc R
C11 C 0.2305(9) 0.3951(11) 0.1246(4) 0.040(3) Uani 1 1 d .
C12 C 0.3417(14) 0.5954(13) 0.0876(7) 0.068(4) Uani 1 1 d .
H12A H 0.3595 0.5311 0.0484 0.082 Uiso 1 1 calc R
H12B H 0.4268 0.6330 0.1199 0.082 Uiso 1 1 calc R
C13 C 0.2881(15) 0.7151(16) 0.0639(7) 0.098(5) Uani 1 1 d .
H13B H 0.3660 0.7784 0.0529 0.117 Uiso 1 1 calc R
H13A H 0.2224 0.6751 0.0221 0.117 Uiso 1 1 calc R
C14 C 0.2260(18) 0.7887(19) 0.1108(9) 0.094(5) Uiso 1 1 d .
H14A H 0.1763 0.8411 0.0867 0.112 Uiso 1 1 calc R
H14B H 0.2993 0.8556 0.1437 0.112 Uiso 1 1 calc R
C15 C 0.1307(19) 0.7187(16) 0.1497(8) 0.089(6) Uani 1 1 d .
H15A H 0.0422 0.6758 0.1207 0.107 Uiso 1 1 calc R
H15B H 0.1154 0.7861 0.1884 0.107 Uiso 1 1 calc R
C16 C 0.1848(12) 0.6123(13) 0.1752(7) 0.061(4) Uani 1 1 d .
H16A H 0.2622 0.6567 0.2116 0.073 Uiso 1 1 calc R
H16B H 0.1129 0.5569 0.1943 0.073 Uiso 1 1 calc R
C17 C 0.1598(13) 0.3045(17) 0.0011(8) 0.089(5) Uani 1 1 d .
H17B H 0.1264 0.3884 0.0066 0.107 Uiso 1 1 calc R
H17A H 0.0804 0.2256 -0.0143 0.107 Uiso 1 1 calc R
C18 C 0.2584(15) 0.3031(13) -0.0524(6) 0.076(4) Uani 1 1 d .
H18A H 0.2111 0.3099 -0.0955 0.091 Uiso 1 1 calc R
H18B H 0.3372 0.3826 -0.0371 0.091 Uiso 1 1 calc R
C19 C 0.3076(14) 0.1739(19) -0.0631(9) 0.118(6) Uani 1 1 d .
H19A H 0.3734 0.1743 -0.0958 0.141 Uiso 1 1 calc R
H19B H 0.2305 0.0932 -0.0800 0.141 Uiso 1 1 calc R
C20 C 0.3799(15) 0.1731(14) 0.0104(6) 0.069(4) Uani 1 1 d .
H20A H 0.4094 0.0876 0.0082 0.082 Uiso 1 1 calc R
H20B H 0.4613 0.2500 0.0249 0.082 Uiso 1 1 calc R
C21 C 0.2795(13) 0.1854(11) 0.0616(6) 0.055(3) Uani 1 1 d .
H21B H 0.2024 0.1039 0.0487 0.066 Uiso 1 1 calc R
H21A H 0.3257 0.1873 0.1066 0.066 Uiso 1 1 calc R
C22 C 0.0932(11) -0.0171(10) 0.3054(5) 0.051(3) Uani 1 1 d .
C23 C -0.0909(11) 0.0875(10) 0.2811(6) 0.047(3) Uani 1 1 d .
H23A H -0.1164 0.0752 0.2320 0.057 Uiso 1 1 calc R
H23B H -0.0247 0.1763 0.2986 0.057 Uiso 1 1 calc R
C24 C -0.2233(14) 0.0824(12) 0.3183(7) 0.075(4) Uani 1 1 d .
H24A H -0.1970 0.0931 0.3673 0.090 Uiso 1 1 calc R
H24B H -0.2637 0.1585 0.3122 0.090 Uiso 1 1 calc R
C25 C -0.3231(12) -0.0458(13) 0.2911(6) 0.074(4) Uani 1 1 d .
H25A H -0.3548 -0.0523 0.2431 0.089 Uiso 1 1 calc R
H25B H -0.4026 -0.0479 0.3156 0.089 Uiso 1 1 calc R
C26 C -0.2629(12) -0.1729(12) 0.2970(6) 0.064(3) Uani 1 1 d .
H26A H -0.2444 -0.1748 0.3450 0.077 Uiso 1 1 calc R
H26B H -0.3304 -0.2578 0.2734 0.077 Uiso 1 1 calc R
C27 C -0.1294(15) -0.1642(13) 0.2652(7) 0.068(4) Uani 1 1 d .
H27A H -0.0889 -0.2393 0.2729 0.082 Uiso 1 1 calc R
H27B H -0.1505 -0.1753 0.2160 0.082 Uiso 1 1 calc R
C28 C 0.2708(12) -0.1352(12) 0.3491(7) 0.064(4) Uani 1 1 d .
H28A H 0.3227 -0.0945 0.3167 0.076 Uiso 1 1 calc R
H28B H 0.2492 -0.2353 0.3328 0.076 Uiso 1 1 calc R
C29 C 0.3586(12) -0.0931(12) 0.4193(7) 0.074(4) Uani 1 1 d .
H29A H 0.4380 -0.1337 0.4172 0.089 Uiso 1 1 calc R
H29B H 0.3927 0.0070 0.4321 0.089 Uiso 1 1 calc R
C30 C 0.2765(13) -0.1397(14) 0.4723(8) 0.080(4) Uani 1 1 d .
H30A H 0.3329 -0.1033 0.5171 0.096 Uiso 1 1 calc R
H30B H 0.2562 -0.2402 0.4631 0.096 Uiso 1 1 calc R
C31 C 0.1426(11) -0.0956(11) 0.4747(7) 0.058(3) Uani 1 1 d .
H31A H 0.1613 0.0037 0.4933 0.070 Uiso 1 1 calc R
H31B H 0.0874 -0.1420 0.5043 0.070 Uiso 1 1 calc R
C32 C 0.0643(12) -0.1328(12) 0.4030(6) 0.058(3) Uani 1 1 d .
H32A H 0.0282 -0.2326 0.3893 0.070 Uiso 1 1 calc R
H32B H -0.0144 -0.0910 0.4036 0.070 Uiso 1 1 calc R
C33 C 0.8183(16) 0.2854(18) 0.1539(15) 0.151(10) Uani 1 1 d .
H33A H 0.8677 0.3077 0.2002 0.181 Uiso 1 1 calc R
H33B H 0.8703 0.2360 0.1233 0.181 Uiso 1 1 calc R
C8 C 0.4531(11) 0.3134(9) 0.4064(6) 0.051(3) Uani 1 1 d .
H8A H 0.4863 0.3809 0.4471 0.062 Uiso 1 1 calc R
N1 N 0.2165(8) 0.3513(9) 0.1811(5) 0.052(3) Uani 1 1 d .
N2 N 0.2294(9) 0.5246(10) 0.1211(6) 0.064(3) Uani 1 1 d .
N3 N 0.2297(10) 0.2987(9) 0.0658(5) 0.056(3) Uani 1 1 d .
N4 N 0.1952(8) 0.0580(8) 0.2835(4) 0.043(2) Uani 1 1 d .
N5 N -0.0273(9) -0.0294(8) 0.2952(4) 0.053(2) Uani 1 1 d .
N6 N 0.1445(10) -0.0901(8) 0.3523(4) 0.049(3) Uani 1 1 d .
Cl1 Cl 0.0185(3) 0.0383(3) 0.13006(16) 0.0629(9) Uani 1 1 d .
Cl2 Cl 0.8627(3) 0.4967(3) 0.32726(14) 0.0618(8) Uani 1 1 d .
Cl3 Cl 0.7516(3) 0.6780(3) 0.45246(15) 0.0675(9) Uani 1 1 d .
Cl4 Cl 1.0539(3) 0.4090(3) 0.44151(14) 0.0682(9) Uani 1 1 d .
Cl5 Cl 0.8075(10) 0.4314(7) 0.1307(4) 0.185(3) Uani 1 1 d .
Cl6 Cl 0.6461(5) 0.1749(5) 0.1505(3) 0.1103(17) Uani 1 1 d .
Fe1 Fe 0.37615(16) 0.34902(15) 0.31630(8) 0.0507(4) Uani 1 1 d .
Pd1 Pd 0.18410(8) 0.18515(8) 0.21780(4) 0.0478(2) Uani 1 1 d .
Pd2 Pd 0.89825(9) 0.54361(8) 0.44228(4) 0.0499(2) 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'
N N 0.0061 0.0033 '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
N1 C1 C2 130.3(9) . .
N1 C1 C5 127.5(10) . .
C2 C1 C5 102.2(9) . .
N1 C1 Fe1 124.0(7) . .
C2 C1 Fe1 70.0(7) . .
C5 C1 Fe1 66.1(7) . .
N1 C1 Pd1 53.8(5) . .
C2 C1 Pd1 102.5(6) . .
C5 C1 Pd1 119.2(7) . .
Fe1 C1 Pd1 72.0(3) . .
C3 C2 C1 107.1(11) . .
C3 C2 Fe1 70.3(8) . .
C1 C2 Fe1 69.3(6) . .
C3 C2 H2A 126.4 . .
C1 C2 H2A 126.4 . .
Fe1 C2 H2A 125.6 . .
C4 C3 C2 112.4(12) . .
C4 C3 Fe1 70.6(8) . .
C2 C3 Fe1 71.5(7) . .
C4 C3 H3A 123.8 . .
C2 C3 H3A 123.8 . .
Fe1 C3 H3A 125.7 . .
C5 C4 C3 109.1(12) . .
C5 C4 Fe1 68.8(8) . .
C3 C4 Fe1 71.7(8) . .
C5 C4 H4A 125.5 . .
C3 C4 H4A 125.5 . .
Fe1 C4 H4A 125.7 . .
C4 C5 C1 109.1(13) . .
C4 C5 Fe1 73.0(9) . .
C1 C5 Fe1 71.1(7) . .
C4 C5 H5A 125.4 . .
C1 C5 H5A 125.4 . .
Fe1 C5 H5A 122.1 . .
N4 C6 C7 128.7(9) . .
N4 C6 C10 128.2(8) . .
C7 C6 C10 102.7(8) . .
N4 C6 Fe1 122.5(7) . .
C7 C6 Fe1 69.2(6) . .
C10 C6 Fe1 65.6(5) . .
N4 C6 Pd1 54.7(5) . .
C7 C6 Pd1 120.3(8) . .
C10 C6 Pd1 97.0(6) . .
Fe1 C6 Pd1 69.2(3) . .
C8 C7 C6 109.7(10) . .
C8 C7 Fe1 68.6(7) . .
C6 C7 Fe1 71.2(7) . .
C8 C7 H7A 125.2 . .
C6 C7 H7A 125.2 . .
Fe1 C7 H7A 126.6 . .
C10 C9 C8 108.7(10) . .
C10 C9 Fe1 71.2(7) . .
C8 C9 Fe1 69.7(7) . .
C10 C9 H9A 125.7 . .
C8 C9 H9A 125.7 . .
Fe1 C9 H9A 125.0 . .
C9 C10 C6 110.8(10) . .
C9 C10 Fe1 71.4(7) . .
C6 C10 Fe1 71.2(6) . .
C9 C10 H10A 124.6 . .
C6 C10 H10A 124.6 . .
Fe1 C10 H10A 124.3 . .
N1 C11 N2 122.5(9) . .
N1 C11 N3 117.5(10) . .
N2 C11 N3 119.5(9) . .
N2 C12 C13 105.9(11) . .
N2 C12 H12A 110.6 . .
C13 C12 H12A 110.6 . .
N2 C12 H12B 110.6 . .
C13 C12 H12B 110.6 . .
H12A C12 H12B 108.7 . .
C14 C13 C12 115.0(14) . .
C14 C13 H13B 108.5 . .
C12 C13 H13B 108.5 . .
C14 C13 H13A 108.5 . .
C12 C13 H13A 108.5 . .
H13B C13 H13A 107.5 . .
C13 C14 C15 120.4(16) . .
C13 C14 H14A 107.2 . .
C15 C14 H14A 107.2 . .
C13 C14 H14B 107.2 . .
C15 C14 H14B 107.2 . .
H14A C14 H14B 106.9 . .
C14 C15 C16 111.3(16) . .
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
N2 C16 C15 110.8(12) . .
N2 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
N3 C17 C18 110.1(11) . .
N3 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
N3 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
H17B C17 H17A 108.2 . .
C19 C18 C17 110.6(13) . .
C19 C18 H18A 109.5 . .
C17 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C18 C19 C20 104.8(12) . .
C18 C19 H19A 110.8 . .
C20 C19 H19A 110.8 . .
C18 C19 H19B 110.8 . .
C20 C19 H19B 110.8 . .
H19A C19 H19B 108.9 . .
C21 C20 C19 109.7(11) . .
C21 C20 H20A 109.7 . .
C19 C20 H20A 109.7 . .
C21 C20 H20B 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
N3 C21 C20 113.4(11) . .
N3 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
N3 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
H21B C21 H21A 107.7 . .
N5 C22 N4 131.4(11) . .
N5 C22 N6 117.8(10) . .
N4 C22 N6 110.7(9) . .
N5 C23 C24 107.5(9) . .
N5 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
N5 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C25 C24 C23 110.5(10) . .
C25 C24 H24A 109.5 . .
C23 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C24 C25 C26 112.2(10) . .
C24 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
C24 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C27 C26 C25 110.3(10) . .
C27 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
C27 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
N5 C27 C26 111.6(10) . .
N5 C27 H27A 109.3 . .
C26 C27 H27A 109.3 . .
N5 C27 H27B 109.3 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
N6 C28 C29 110.7(10) . .
N6 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C30 C29 C28 111.0(10) . .
C30 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 C30 C31 114.1(12) . .
C29 C30 H30A 108.7 . .
C31 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
C31 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C30 C31 C32 108.9(11) . .
C30 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
C30 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
N6 C32 C31 114.7(9) . .
N6 C32 H32A 108.6 . .
C31 C32 H32A 108.6 . .
N6 C32 H32B 108.6 . .
C31 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
Cl5 C33 Cl6 110.9(11) . .
Cl5 C33 H33A 109.5 . .
Cl6 C33 H33A 109.5 . .
Cl5 C33 H33B 109.5 . .
Cl6 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C7 C8 C9 108.2(9) . .
C7 C8 Fe1 71.8(7) . .
C9 C8 Fe1 68.8(7) . .
C7 C8 H8A 125.9 . .
C9 C8 H8A 125.9 . .
Fe1 C8 H8A 125.0 . .
C11 N1 C1 119.8(8) . .
C11 N1 Pd1 143.5(7) . .
C1 N1 Pd1 91.0(7) . .
C11 N2 C16 119.8(11) . .
C11 N2 C12 115.8(10) . .
C16 N2 C12 115.5(9) . .
C21 N3 C11 126.2(10) . .
C21 N3 C17 112.6(10) . .
C11 N3 C17 120.9(11) . .
C22 N4 C6 125.7(9) . .
C22 N4 Pd1 127.8(7) . .
C6 N4 Pd1 93.6(6) . .
C22 N5 C27 123.8(10) . .
C22 N5 C23 122.6(9) . .
C27 N5 C23 108.7(9) . .
C32 N6 C28 115.0(10) . .
C32 N6 C22 120.8(9) . .
C28 N6 C22 124.0(10) . .
Pd2 Cl4 Pd2 93.92(12) 2_766 .
C5 Fe1 C4 38.2(5) . .
C5 Fe1 C3 64.3(5) . .
C4 Fe1 C3 37.7(6) . .
C5 Fe1 C1 42.8(5) . .
C4 Fe1 C1 67.6(5) . .
C3 Fe1 C1 66.1(4) . .
C5 Fe1 C10 114.3(5) . .
C4 Fe1 C10 127.9(5) . .
C3 Fe1 C10 159.2(4) . .
C1 Fe1 C10 128.5(4) . .
C5 Fe1 C9 109.5(6) . .
C4 Fe1 C9 99.9(5) . .
C3 Fe1 C9 122.1(5) . .
C1 Fe1 C9 148.4(5) . .
C10 Fe1 C9 37.3(4) . .
C5 Fe1 C2 68.0(5) . .
C4 Fe1 C2 65.4(5) . .
C3 Fe1 C2 38.2(4) . .
C1 Fe1 C2 40.8(4) . .
C10 Fe1 C2 162.6(4) . .
C9 Fe1 C2 160.0(4) . .
C5 Fe1 C8 134.5(5) . .
C4 Fe1 C8 102.5(5) . .
C3 Fe1 C8 99.1(5) . .
C1 Fe1 C8 165.0(4) . .
C10 Fe1 C8 66.4(4) . .
C9 Fe1 C8 41.5(5) . .
C2 Fe1 C8 125.5(4) . .
C5 Fe1 C7 173.1(5) . .
C4 Fe1 C7 135.1(5) . .
C3 Fe1 C7 111.1(5) . .
C1 Fe1 C7 141.5(4) . .
C10 Fe1 C7 67.9(5) . .
C9 Fe1 C7 68.0(5) . .
C2 Fe1 C7 112.0(5) . .
C8 Fe1 C7 39.5(4) . .
C5 Fe1 C6 146.4(4) . .
C4 Fe1 C6 168.0(5) . .
C3 Fe1 C6 146.9(5) . .
C1 Fe1 C6 123.6(3) . .
C10 Fe1 C6 43.1(4) . .
C9 Fe1 C6 68.3(4) . .
C2 Fe1 C6 125.4(4) . .
C8 Fe1 C6 67.3(3) . .
C7 Fe1 C6 39.6(4) . .
C5 Fe1 Pd1 93.8(4) . .
C4 Fe1 Pd1 128.1(4) . .
C3 Fe1 Pd1 118.8(4) . .
C1 Fe1 Pd1 61.2(2) . .
C10 Fe1 Pd1 81.7(3) . .
C9 Fe1 Pd1 119.0(3) . .
C2 Fe1 Pd1 80.9(3) . .
C8 Fe1 Pd1 129.3(3) . .
C7 Fe1 Pd1 93.0(3) . .
C6 Fe1 Pd1 62.5(2) . .
N1 Pd1 N4 160.4(3) . .
N1 Pd1 Cl1 99.1(3) . .
N4 Pd1 Cl1 100.4(2) . .
N1 Pd1 C1 35.2(4) . .
N4 Pd1 C1 125.3(3) . .
Cl1 Pd1 C1 133.7(3) . .
N1 Pd1 C6 129.3(3) . .
N4 Pd1 C6 31.7(3) . .
Cl1 Pd1 C6 131.3(2) . .
C1 Pd1 C6 95.0(3) . .
N1 Pd1 Fe1 81.2(2) . .
N4 Pd1 Fe1 79.4(2) . .
Cl1 Pd1 Fe1 178.73(10) . .
C1 Pd1 Fe1 46.8(3) . .
C6 Pd1 Fe1 48.3(2) . .
Cl3 Pd2 Cl2 93.29(12) . .
Cl3 Pd2 Cl4 89.14(12) . 2_766
Cl2 Pd2 Cl4 176.99(13) . 2_766
Cl3 Pd2 Cl4 175.22(11) . .
Cl2 Pd2 Cl4 91.49(12) . .
Cl4 Pd2 Cl4 86.08(12) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.425(13) .
C1 C2 1.435(16) .
C1 C5 1.475(17) .
C1 Fe1 2.055(11) .
C1 Pd1 2.471(8) .
C2 C3 1.345(16) .
C2 Fe1 2.064(12) .
C2 H2A 0.9500 .
C3 C4 1.32(2) .
C3 Fe1 2.049(12) .
C3 H3A 0.9500 .
C4 C5 1.317(18) .
C4 Fe1 2.036(14) .
C4 H4A 0.9500 .
C5 Fe1 1.985(14) .
C5 H5A 0.9500 .
C6 N4 1.339(11) .
C6 C7 1.442(14) .
C6 C10 1.546(14) .
C6 Fe1 2.141(9) .
C6 Pd1 2.546(10) .
C7 C8 1.418(15) .
C7 Fe1 2.116(13) .
C7 H7A 0.9500 .
C9 C10 1.320(14) .
C9 C8 1.465(18) .
C9 Fe1 2.062(14) .
C9 H9A 0.9500 .
C10 Fe1 2.060(11) .
C10 H10A 0.9500 .
C11 N1 1.336(15) .
C11 N2 1.362(15) .
C11 N3 1.396(13) .
C12 N2 1.518(17) .
C12 C13 1.60(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.39(2) .
C13 H13B 0.9900 .
C13 H13A 0.9900 .
C14 C15 1.48(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.50(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N2 1.455(17) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N3 1.46(2) .
C17 C18 1.55(2) .
C17 H17B 0.9900 .
C17 H17A 0.9900 .
C18 C19 1.51(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.62(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.536(19) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N3 1.366(16) .
C21 H21B 0.9900 .
C21 H21A 0.9900 .
C22 N5 1.199(14) .
C22 N4 1.328(13) .
C22 N6 1.465(15) .
C23 N5 1.556(15) .
C23 C24 1.605(19) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.453(16) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.590(19) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.55(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N5 1.519(14) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 N6 1.463(16) .
C28 C29 1.546(18) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.52(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.532(18) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.536(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N6 1.460(16) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 Cl5 1.70(2) .
C33 Cl6 1.860(17) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C8 Fe1 2.073(12) .
C8 H8A 0.9500 .
N1 Pd1 1.993(10) .
N4 Pd1 2.082(9) .
Cl1 Pd1 2.363(3) .
Cl2 Pd2 2.283(3) .
Cl3 Pd2 2.249(4) .
Cl4 Pd2 2.312(3) 2_766
Cl4 Pd2 2.328(4) .
Fe1 Pd1 2.6814(16) .
Pd2 Cl4 2.312(3) 2_766
