#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:47:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178582 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/93/4069315.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_4069315
loop_
_publ_author_name
'Jautze, Sascha'
'Diethelm, Stefan'
'Frey, Wolfgang'
'Peters, René'
_publ_section_title
;
 Diastereoselective Bis-Cyclopalladation of Ferrocene-1,1′-diyl
 Bis-Imidazolines: Translation of Central via Axial into Planar Chirality
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2001
_journal_paper_doi               10.1021/om900137c
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H46 Cl2 Fe N4 O4 Pd S2, C3 H6 Cl6'
_chemical_formula_sum            'C57 H52 Cl8 Fe N4 O4 Pd S2'
_chemical_formula_weight         1367.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.347(3)
_cell_length_b                   16.188(5)
_cell_length_c                   16.506(5)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     2922.5(15)
_computing_cell_refinement       'Siemens P3/PC Data Collection System'
_computing_data_collection       'Siemens P3/PC Data Collection System'
_computing_data_reduction        'SHELXTL-plus, XDISK (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       Wyckoff-Scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+34.8487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                3176
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900137c_si_003.cif
_cod_data_source_block           s1615rm2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI-Scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2922.4(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4069315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Pd1 Pd 0.5000 0.93012(8) 1.0000 0.0307(4) Uani 1 2 d S
Fe1 Fe 0.5000 1.1442(2) 1.0000 0.0530(12) Uani 1 2 d S
Cl1 Cl 0.3218(4) 0.9150(4) 1.0415(3) 0.0644(16) Uani 1 1 d .
S1 S 0.2581(4) 1.0697(2) 0.6923(2) 0.0405(10) Uani 1 1 d .
O1 O 0.1624(9) 1.0329(9) 0.6302(6) 0.052(3) Uani 1 1 d .
N1 N 0.3918(13) 0.9399(11) 0.8826(7) 0.045(4) Uani 1 1 d .
C1 C 0.3078(15) 0.8785(8) 0.8382(9) 0.031(3) Uani 1 1 d U
C2 C 0.2149(12) 0.9261(12) 0.7674(8) 0.037(3) Uani 1 1 d .
N2 N 0.2648(11) 1.0129(7) 0.7774(7) 0.035(3) Uani 1 1 d .
O2 O 0.2513(11) 1.1543(6) 0.7125(6) 0.048(3) Uani 1 1 d .
C3 C 0.3660(13) 1.0135(8) 0.8506(9) 0.025(3) Uani 1 1 d U
C4 C 0.3700(14) 0.8094(8) 0.8057(9) 0.031(4) Uani 1 1 d .
C5 C 0.3095(18) 0.7331(12) 0.7894(13) 0.063(6) Uani 1 1 d .
C6 C 0.359(2) 0.6653(14) 0.7629(14) 0.068(6) Uani 1 1 d .
C7 C 0.471(2) 0.6755(12) 0.7448(14) 0.076(7) Uani 1 1 d .
C8 C 0.5316(19) 0.7499(12) 0.7598(15) 0.074(7) Uani 1 1 d .
C9 C 0.4795(16) 0.8178(10) 0.7896(11) 0.050(4) Uani 1 1 d .
C10 C 0.0829(13) 0.9204(11) 0.7718(9) 0.035(3) Uani 1 1 d .
C11 C 0.0486(19) 0.9617(11) 0.8339(14) 0.070(6) Uani 1 1 d .
C12 C -0.0714(18) 0.9541(12) 0.8423(14) 0.069(6) Uani 1 1 d .
C13 C -0.1495(19) 0.9068(13) 0.7882(15) 0.066(7) Uani 1 1 d .
C14 C -0.117(2) 0.8667(15) 0.7263(15) 0.079(7) Uani 1 1 d .
C15 C 0.0012(16) 0.8688(12) 0.7204(11) 0.054(5) Uani 1 1 d .
C16 C 0.4297(16) 1.0919(9) 0.8811(10) 0.039(4) Uani 1 1 d U
C17 C 0.375(2) 1.1682(14) 0.8882(13) 0.079(8) Uani 1 1 d .
C18 C 0.464(3) 1.2303(13) 0.9049(12) 0.097(11) Uani 1 1 d .
C19 C 0.575(3) 1.1877(16) 0.9090(14) 0.094(9) Uani 1 1 d .
C20 C 0.5582(17) 1.1049(10) 0.8982(10) 0.050(5) Uani 1 1 d .
C21 C 0.3982(15) 1.0561(10) 0.6645(10) 0.044(4) Uani 1 1 d .
C22 C 0.462(2) 1.1244(13) 0.6589(15) 0.072(7) Uani 1 1 d .
C23 C 0.5681(17) 1.1148(12) 0.6325(12) 0.055(5) Uani 1 1 d .
C24 C 0.6054(14) 1.0381(16) 0.6101(8) 0.052(4) Uani 1 1 d .
C25 C 0.532(2) 0.9721(13) 0.6169(13) 0.070(7) Uani 1 1 d .
C26 C 0.428(2) 0.9794(12) 0.6437(11) 0.058(6) Uani 1 1 d .
C27 C 0.7197(14) 1.0345(18) 0.5774(11) 0.071(5) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 Pd1 N1 170.9(10) 2_657 .
N1 Pd1 Cl1 86.3(4) 2_657 2_657
N1 Pd1 Cl1 94.6(4) . 2_657
N1 Pd1 Cl1 94.6(4) 2_657 .
N1 Pd1 Cl1 86.3(4) . .
Cl1 Pd1 Cl1 167.9(3) 2_657 .
C19 Fe1 C19 139.5(16) . 2_657
C19 Fe1 C17 106.0(11) . 2_657
C19 Fe1 C17 65.9(12) 2_657 2_657
C19 Fe1 C17 65.9(12) . .
C19 Fe1 C17 106.0(11) 2_657 .
C17 Fe1 C17 158.1(13) 2_657 .
C19 Fe1 C18 107.0(13) . 2_657
C19 Fe1 C18 40.4(10) 2_657 2_657
C17 Fe1 C18 40.0(9) 2_657 2_657
C17 Fe1 C18 120.6(10) . 2_657
C19 Fe1 C18 40.4(10) . .
C19 Fe1 C18 107.0(12) 2_657 .
C17 Fe1 C18 120.6(10) 2_657 .
C17 Fe1 C18 40.0(9) . .
C18 Fe1 C18 94.7(12) 2_657 .
C19 Fe1 C20 173.6(11) . 2_657
C19 Fe1 C20 38.7(8) 2_657 2_657
C17 Fe1 C20 67.6(9) 2_657 2_657
C17 Fe1 C20 119.9(9) . 2_657
C18 Fe1 C20 68.2(10) 2_657 2_657
C18 Fe1 C20 142.2(12) . 2_657
C19 Fe1 C20 38.7(8) . .
C19 Fe1 C20 173.6(11) 2_657 .
C17 Fe1 C20 119.9(9) 2_657 .
C17 Fe1 C20 67.6(9) . .
C18 Fe1 C20 142.2(12) 2_657 .
C18 Fe1 C20 68.2(10) . .
C20 Fe1 C20 144.0(9) 2_657 .
C19 Fe1 C16 65.0(9) . .
C19 Fe1 C16 134.7(11) 2_657 .
C17 Fe1 C16 157.6(9) 2_657 .
C17 Fe1 C16 39.6(7) . .
C18 Fe1 C16 159.9(7) 2_657 .
C18 Fe1 C16 67.0(7) . .
C20 Fe1 C16 121.0(7) 2_657 .
C20 Fe1 C16 40.1(6) . .
C19 Fe1 C16 134.7(11) . 2_657
C19 Fe1 C16 65.0(9) 2_657 2_657
C17 Fe1 C16 39.6(7) 2_657 2_657
C17 Fe1 C16 157.6(9) . 2_657
C18 Fe1 C16 67.0(7) 2_657 2_657
C18 Fe1 C16 159.9(8) . 2_657
C20 Fe1 C16 40.1(6) 2_657 2_657
C20 Fe1 C16 121.0(7) . 2_657
C16 Fe1 C16 132.2(8) . 2_657
O1 S1 O2 120.0(8) . .
O1 S1 N2 103.5(7) . .
O2 S1 N2 109.2(6) . .
O1 S1 C21 109.1(7) . .
O2 S1 C21 106.8(8) . .
N2 S1 C21 107.8(7) . .
C3 N1 C1 112.2(14) . .
C3 N1 Pd1 118.5(12) . .
C1 N1 Pd1 126.3(11) . .
N1 C1 C4 112.9(14) . .
N1 C1 C2 105.5(12) . .
C4 C1 C2 113.1(12) . .
N1 C1 H1 108.4 . .
C4 C1 H1 108.4 . .
C2 C1 H1 108.4 . .
N2 C2 C10 113.4(14) . .
N2 C2 C1 102.7(10) . .
C10 C2 C1 114.4(12) . .
N2 C2 H2 108.7 . .
C10 C2 H2 108.7 . .
C1 C2 H2 108.7 . .
C3 N2 C2 107.0(10) . .
C3 N2 S1 123.8(10) . .
C2 N2 S1 119.4(9) . .
N1 C3 N2 112.3(13) . .
N1 C3 C16 127.5(15) . .
N2 C3 C16 120.2(11) . .
C9 C4 C5 118.8(15) . .
C9 C4 C1 122.9(14) . .
C5 C4 C1 118.3(15) . .
C6 C5 C4 123.6(19) . .
C6 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C5 C6 C7 117(2) . .
C5 C6 H6 121.6 . .
C7 C6 H6 121.6 . .
C8 C7 C6 120.5(18) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 120.8(18) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C4 C9 C8 119.3(16) . .
C4 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C15 119.1(16) . .
C11 C10 C2 119.2(16) . .
C15 C10 C2 121.5(15) . .
C10 C11 C12 120(2) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 118(2) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 121(2) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C15 121(2) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C10 C15 C14 119.1(19) . .
C10 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C20 107.8(18) . .
C17 C16 C3 126.7(18) . .
C20 C16 C3 125.0(15) . .
C17 C16 Fe1 68.4(11) . .
C20 C16 Fe1 68.9(9) . .
C3 C16 Fe1 134.1(11) . .
C16 C17 C18 110(2) . .
C16 C17 Fe1 72.0(12) . .
C18 C17 Fe1 70.5(13) . .
C16 C17 H17 125.2 . .
C18 C17 H17 125.2 . .
Fe1 C17 H17 123.8 . .
C17 C18 C19 104(2) . .
C17 C18 Fe1 69.5(12) . .
C19 C18 Fe1 69.0(12) . .
C17 C18 H18 127.9 . .
C19 C18 H18 128.0 . .
Fe1 C18 H18 125.2 . .
C20 C19 C18 113(3) . .
C20 C19 Fe1 71.8(11) . .
C18 C19 Fe1 70.6(14) . .
C20 C19 H19 123.6 . .
C18 C19 H19 123.6 . .
Fe1 C19 H19 125.6 . .
C19 C20 C16 106(2) . .
C19 C20 Fe1 69.5(12) . .
C16 C20 Fe1 71.0(9) . .
C19 C20 H20 127.2 . .
C16 C20 H20 127.2 . .
Fe1 C20 H20 124.0 . .
C22 C21 C26 124.2(17) . .
C22 C21 S1 117.0(13) . .
C26 C21 S1 118.6(14) . .
C21 C22 C23 117.3(19) . .
C21 C22 H22 121.3 . .
C23 C22 H22 121.3 . .
C22 C23 C24 122.1(18) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C25 C24 C23 116.1(15) . .
C25 C24 C27 126(2) . .
C23 C24 C27 118(2) . .
C24 C25 C26 123.3(19) . .
C24 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C21 C26 C25 117.0(19) . .
C21 C26 H26 121.5 . .
C25 C26 H26 121.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Cl1S C1S Cl1S 112.3(18) 2_556 .
Cl1S C1S H1S1 109.1 2_556 .
Cl1S C1S H1S1 109.1 . .
Cl1S C1S H1S2 109.1 2_556 .
Cl1S C1S H1S2 109.1 . .
H1S1 C1S H1S2 107.9 . .
Cl2S C2S Cl2S 112(2) . 2_556
Cl2S C2S H2S1 109.1 . .
Cl2S C2S H2S1 109.1 2_556 .
Cl2S C2S H2S2 109.1 . .
Cl2S C2S H2S2 109.1 2_556 .
H2S1 C2S H2S2 107.9 . .
Cl3S C3S Cl3S 111.9(19) . 2_757
Cl3S C3S H3S1 109.2 . .
Cl3S C3S H3S1 109.2 2_757 .
Cl3S C3S H3S2 109.2 . .
Cl3S C3S H3S2 109.2 2_757 .
H3S1 C3S H3S2 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.005(13) 2_657
Pd1 N1 2.005(13) .
Pd1 Cl1 2.314(4) 2_657
Pd1 Cl1 2.314(4) .
Fe1 C19 2.03(2) .
Fe1 C19 2.03(2) 2_657
Fe1 C17 2.04(2) 2_657
Fe1 C17 2.04(2) .
Fe1 C18 2.057(19) 2_657
Fe1 C18 2.057(19) .
Fe1 C20 2.064(16) 2_657
Fe1 C20 2.064(16) .
Fe1 C16 2.091(16) .
Fe1 C16 2.091(15) 2_657
S1 O1 1.412(12) .
S1 O2 1.416(11) .
S1 N2 1.664(12) .
S1 C21 1.781(16) .
N1 C3 1.30(2) .
N1 C1 1.44(2) .
C1 C4 1.495(19) .
C1 C2 1.55(2) .
C1 H1 0.9800 .
C2 N2 1.51(2) .
C2 C10 1.521(18) .
C2 H2 0.9800 .
N2 C3 1.429(19) .
C3 C16 1.482(19) .
C4 C9 1.35(2) .
C4 C5 1.40(2) .
C5 C6 1.35(3) .
C5 H5 0.9300 .
C6 C7 1.39(3) .
C6 H6 0.9300 .
C7 C8 1.38(3) .
C7 H7 0.9300 .
C8 C9 1.40(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.36(2) .
C10 C15 1.36(2) .
C11 C12 1.41(3) .
C11 H11 0.9300 .
C12 C13 1.32(3) .
C12 H12 0.9300 .
C13 C14 1.35(3) .
C13 H13 0.9300 .
C14 C15 1.37(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.40(3) .
C16 C20 1.42(2) .
C17 C18 1.40(3) .
C17 H17 0.9300 .
C18 C19 1.41(4) .
C18 H18 0.9300 .
C19 C20 1.36(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.34(3) .
C21 C26 1.35(2) .
C22 C23 1.39(3) .
C22 H22 0.9300 .
C23 C24 1.39(3) .
C23 H23 0.9300 .
C24 C25 1.37(3) .
C24 C27 1.53(2) .
C25 C26 1.38(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C1S Cl1S 1.715(18) 2_556
C1S Cl1S 1.715(18) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S Cl2S 1.70(2) .
C2S Cl2S 1.70(2) 2_556
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C3S Cl3S 1.730(19) .
C3S Cl3S 1.730(19) 2_757
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N1 Pd1 N1 C3 2.0(11) 2_657
Cl1 Pd1 N1 C3 -93.7(11) 2_657
Cl1 Pd1 N1 C3 98.4(11) .
N1 Pd1 N1 C1 -156.8(13) 2_657
Cl1 Pd1 N1 C1 107.5(12) 2_657
Cl1 Pd1 N1 C1 -60.4(12) .
C3 N1 C1 C4 123.2(15) .
Pd1 N1 C1 C4 -76.9(14) .
C3 N1 C1 C2 -0.7(16) .
Pd1 N1 C1 C2 159.2(10) .
N1 C1 C2 N2 3.6(14) .
C4 C1 C2 N2 -120.2(13) .
N1 C1 C2 C10 -119.7(14) .
C4 C1 C2 C10 116.5(15) .
C10 C2 N2 C3 118.9(12) .
C1 C2 N2 C3 -5.1(13) .
C10 C2 N2 S1 -93.9(12) .
C1 C2 N2 S1 142.1(10) .
O1 S1 N2 C3 164.1(10) .
O2 S1 N2 C3 -67.0(12) .
C21 S1 N2 C3 48.6(12) .
O1 S1 N2 C2 22.7(12) .
O2 S1 N2 C2 151.5(10) .
C21 S1 N2 C2 -92.8(12) .
C1 N1 C3 N2 -2.8(17) .
Pd1 N1 C3 N2 -164.5(9) .
C1 N1 C3 C16 178.0(13) .
Pd1 N1 C3 C16 16(2) .
C2 N2 C3 N1 5.2(15) .
S1 N2 C3 N1 -140.2(11) .
C2 N2 C3 C16 -175.5(12) .
S1 N2 C3 C16 39.0(17) .
N1 C1 C4 C9 -25(2) .
C2 C1 C4 C9 94.9(18) .
N1 C1 C4 C5 157.0(15) .
C2 C1 C4 C5 -83.3(18) .
C9 C4 C5 C6 4(3) .
C1 C4 C5 C6 -177.4(19) .
C4 C5 C6 C7 -6(3) .
C5 C6 C7 C8 5(4) .
C6 C7 C8 C9 -3(4) .
C5 C4 C9 C8 -2(3) .
C1 C4 C9 C8 179.6(17) .
C7 C8 C9 C4 2(3) .
N2 C2 C10 C11 -45.8(19) .
C1 C2 C10 C11 72(2) .
N2 C2 C10 C15 140.6(15) .
C1 C2 C10 C15 -102.0(17) .
C15 C10 C11 C12 -3(3) .
C2 C10 C11 C12 -176.7(17) .
C10 C11 C12 C13 -1(3) .
C11 C12 C13 C14 0(3) .
C12 C13 C14 C15 5(3) .
C11 C10 C15 C14 7(3) .
C2 C10 C15 C14 -179.2(18) .
C13 C14 C15 C10 -8(3) .
N1 C3 C16 C17 -136.8(19) .
N2 C3 C16 C17 44(2) .
N1 C3 C16 C20 52(2) .
N2 C3 C16 C20 -127.4(16) .
N1 C3 C16 Fe1 -42(2) .
N2 C3 C16 Fe1 138.7(13) .
C19 Fe1 C16 C17 -81.9(17) .
C19 Fe1 C16 C17 54.1(19) 2_657
C17 Fe1 C16 C17 -152.5(19) 2_657
C18 Fe1 C16 C17 -11(4) 2_657
C18 Fe1 C16 C17 -37.5(17) .
C20 Fe1 C16 C17 100.8(15) 2_657
C20 Fe1 C16 C17 -120.4(18) .
C16 Fe1 C16 C17 149.5(15) 2_657
C19 Fe1 C16 C20 38.5(13) .
C19 Fe1 C16 C20 174.5(14) 2_657
C17 Fe1 C16 C20 -32(2) 2_657
C17 Fe1 C16 C20 120.4(18) .
C18 Fe1 C16 C20 109(3) 2_657
C18 Fe1 C16 C20 82.9(14) .
C20 Fe1 C16 C20 -138.8(11) 2_657
C16 Fe1 C16 C20 -90.1(10) 2_657
C19 Fe1 C16 C3 157(2) .
C19 Fe1 C16 C3 -67(2) 2_657
C17 Fe1 C16 C3 87(2) 2_657
C17 Fe1 C16 C3 -121(2) .
C18 Fe1 C16 C3 -132(3) 2_657
C18 Fe1 C16 C3 -158(2) .
C20 Fe1 C16 C3 -19.9(18) 2_657
C20 Fe1 C16 C3 119(2) .
C16 Fe1 C16 C3 28.8(14) 2_657
C20 C16 C17 C18 3(2) .
C3 C16 C17 C18 -169.5(15) .
Fe1 C16 C17 C18 60.8(15) .
C20 C16 C17 Fe1 -57.7(13) .
C3 C16 C17 Fe1 129.6(16) .
C19 Fe1 C17 C16 79.2(14) .
C19 Fe1 C17 C16 -143.2(15) 2_657
C17 Fe1 C17 C16 151.8(13) 2_657
C18 Fe1 C17 C16 175.5(15) 2_657
C18 Fe1 C17 C16 119(2) .
C20 Fe1 C17 C16 -103.6(13) 2_657
C20 Fe1 C17 C16 37.0(11) .
C16 Fe1 C17 C16 -80(3) 2_657
C19 Fe1 C17 C18 -40.0(16) .
C19 Fe1 C17 C18 98(2) 2_657
C17 Fe1 C17 C18 32.5(17) 2_657
C18 Fe1 C17 C18 56(3) 2_657
C20 Fe1 C17 C18 137.1(17) 2_657
C20 Fe1 C17 C18 -82.3(18) .
C16 Fe1 C17 C18 -119(2) .
C16 Fe1 C17 C18 160(2) 2_657
C16 C17 C18 C19 -1(2) .
Fe1 C17 C18 C19 60.7(14) .
C16 C17 C18 Fe1 -61.8(16) .
C19 Fe1 C18 C17 115(2) .
C19 Fe1 C18 C17 -95(2) 2_657
C17 Fe1 C18 C17 -166.5(10) 2_657
C18 Fe1 C18 C17 -134(2) 2_657
C20 Fe1 C18 C17 -74.3(19) 2_657
C20 Fe1 C18 C17 80.7(15) .
C16 Fe1 C18 C17 37.1(14) .
C16 Fe1 C18 C17 -158(2) 2_657
C19 Fe1 C18 C19 150.2(14) 2_657
C17 Fe1 C18 C19 78.5(18) 2_657
C17 Fe1 C18 C19 -115(2) .
C18 Fe1 C18 C19 110.9(19) 2_657
C20 Fe1 C18 C19 170.7(16) 2_657
C20 Fe1 C18 C19 -34.3(14) .
C16 Fe1 C18 C19 -77.9(15) .
C16 Fe1 C18 C19 87(3) 2_657
C17 C18 C19 C20 -2(3) .
Fe1 C18 C19 C20 59.5(15) .
C17 C18 C19 Fe1 -61.1(15) .
C19 Fe1 C19 C20 -170.3(18) 2_657
C17 Fe1 C19 C20 118.1(16) 2_657
C17 Fe1 C19 C20 -83.6(16) .
C18 Fe1 C19 C20 159.9(17) 2_657
C18 Fe1 C19 C20 -123(2) .
C20 Fe1 C19 C20 119(9) 2_657
C16 Fe1 C19 C20 -39.9(13) .
C16 Fe1 C19 C20 85.6(18) 2_657
C19 Fe1 C19 C18 -47.1(12) 2_657
C17 Fe1 C19 C18 -118.7(16) 2_657
C17 Fe1 C19 C18 39.6(13) .
C18 Fe1 C19 C18 -77(2) 2_657
C20 Fe1 C19 C18 -118(9) 2_657
C20 Fe1 C19 C18 123(2) .
C16 Fe1 C19 C18 83.3(15) .
C16 Fe1 C19 C18 -151.1(12) 2_657
C18 C19 C20 C16 3(2) .
Fe1 C19 C20 C16 62.3(12) .
C18 C19 C20 Fe1 -58.9(15) .
C17 C16 C20 C19 -4(2) .
C3 C16 C20 C19 168.9(15) .
Fe1 C16 C20 C19 -61.3(12) .
C17 C16 C20 Fe1 57.4(13) .
C3 C16 C20 Fe1 -129.8(15) .
C19 Fe1 C20 C19 78(10) 2_657
C17 Fe1 C20 C19 -78(2) 2_657
C17 Fe1 C20 C19 79.1(18) .
C18 Fe1 C20 C19 -32(2) 2_657
C18 Fe1 C20 C19 35.7(17) .
C20 Fe1 C20 C19 -170.4(18) 2_657
C16 Fe1 C20 C19 116(2) .
C16 Fe1 C20 C19 -124.2(18) 2_657
C19 Fe1 C20 C16 -116(2) .
C19 Fe1 C20 C16 -38(9) 2_657
C17 Fe1 C20 C16 166.5(11) 2_657
C17 Fe1 C20 C16 -36.5(11) .
C18 Fe1 C20 C16 -148.0(13) 2_657
C18 Fe1 C20 C16 -79.8(13) .
C20 Fe1 C20 C16 74.0(8) 2_657
C16 Fe1 C20 C16 120.2(12) 2_657
O1 S1 C21 C22 124.4(16) .
O2 S1 C21 C22 -6.6(18) .
N2 S1 C21 C22 -123.8(16) .
O1 S1 C21 C26 -50.1(16) .
O2 S1 C21 C26 178.9(14) .
N2 S1 C21 C26 61.6(16) .
C26 C21 C22 C23 -2(3) .
S1 C21 C22 C23 -176.4(15) .
C21 C22 C23 C24 2(3) .
C22 C23 C24 C25 -1(3) .
C22 C23 C24 C27 176.8(18) .
C23 C24 C25 C26 0(3) .
C27 C24 C25 C26 -177.3(18) .
C22 C21 C26 C25 1(3) .
S1 C21 C26 C25 175.6(14) .
C24 C25 C26 C21 0(3) .
