#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315849.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_4315849
loop_
_publ_author_name
'Karunesh Keshav'
'Nem Singh'
'Anil J. Elias'
_publ_contact_author_address
;DEPARTMENT OF CHEMISTRY
INDIAN INSTITUTE OF TECHNOLOGY DELHI
HAUZ KHAS, NEW DELHI 110016
INDIA
;
_publ_contact_author_email       elias@chemistry.iitd.ac.in
_publ_contact_author_fax         +91-11-2658????
_publ_contact_author_name        'Dr.Anil J. Elias'
_publ_contact_author_phone       +91-11-2659????
_publ_section_title
;
 Synthesis and Reactions of Ethynylferrocene-Derived Fluoro- and
 Chlorocyclotriphosphazenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5753
_journal_page_last               5765
_journal_paper_doi               10.1021/ic100703h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38 H32 Cl2 F10 Fe2 N12 P6 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C40 H34 Cl8 F10 Fe2 N12 P6 Pd'
_chemical_formula_weight         1560.31
_chemical_name_systematic
; 
 ? 
;
_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                115.258(2)
_cell_angle_beta                 97.712(2)
_cell_angle_gamma                94.298(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2154(12)
_cell_length_b                   11.6282(12)
_cell_length_c                   12.7845(13)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.20
_cell_volume                     1477.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14659
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             772.0
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0562
_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)+(0.0654P)²+3.0705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                4852
_reflns_number_total             5441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100703h_si_002_09.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4315849
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
Pd1 Pd 1.0000 1.0000 0.5000 0.03059(15) Uani 1 2 d S . .
Fe1 Fe 0.70797(6) 0.54160(7) -0.09463(6) 0.0389(2) Uani 1 1 d . . .
Cl1 Cl 0.81202(12) 0.94584(14) 0.53085(11) 0.0501(3) Uani 1 1 d . . .
Cl2 Cl 0.5546(3) 0.0506(6) 0.6542(3) 0.201(2) Uani 1 1 d . . .
Cl3 Cl 0.3751(4) 0.1183(5) 0.7917(3) 0.207(2) Uani 1 1 d . . .
Cl4 Cl 0.3947(7) -0.1371(5) 0.6499(7) 0.301(4) Uani 1 1 d . . .
P1 P 0.89793(11) 0.64320(11) 0.34000(9) 0.0319(3) Uani 1 1 d . . .
P2 P 0.96528(16) 0.69245(13) 0.56900(11) 0.0523(4) Uani 1 1 d . . .
P3 P 0.73093(17) 0.60209(18) 0.46125(16) 0.0665(5) Uani 1 1 d . . .
F1 F 0.9384(3) 0.5223(2) 0.2480(2) 0.0468(7) Uani 1 1 d . . .
F2 F 1.0124(4) 0.8194(3) 0.6749(3) 0.0831(13) Uani 1 1 d . . .
F3 F 1.0503(4) 0.6124(3) 0.6049(3) 0.0720(11) Uani 1 1 d . . .
F5 F 0.6674(5) 0.4699(5) 0.4352(4) 0.1078(16) Uani 1 1 d . . .
F4 F 0.6255(4) 0.6772(5) 0.4945(4) 0.1057(16) Uani 1 1 d . . .
N1 N 0.9965(4) 0.6969(4) 0.4552(3) 0.0429(10) Uani 1 1 d . . .
N2 N 0.8325(6) 0.6460(5) 0.5720(4) 0.0682(15) Uani 1 1 d . . .
N3 N 0.7643(4) 0.6010(4) 0.3471(4) 0.0504(11) Uani 1 1 d . . .
N4 N 0.9257(3) 0.8259(3) 0.1470(3) 0.0332(8) Uani 1 1 d . . .
N5 N 0.9623(4) 0.9214(4) 0.2543(3) 0.0406(9) Uani 1 1 d . . .
N6 N 0.9522(3) 0.8732(3) 0.3284(3) 0.0324(8) Uani 1 1 d . . .
C1 C 0.9088(4) 0.7450(4) 0.2687(3) 0.0287(9) Uani 1 1 d . . .
C2 C 0.8905(4) 0.7122(4) 0.1496(4) 0.0282(9) Uani 1 1 d . . .
C3 C 0.8454(4) 0.5909(4) 0.0468(4) 0.0292(9) Uani 1 1 d . . .
C4 C 0.7538(5) 0.4957(5) 0.0424(4) 0.0423(11) Uani 1 1 d . . .
H4 H 0.7062 0.5047 0.1037 0.051 Uiso 1 1 calc R . .
C5 C 0.7443(5) 0.3861(5) -0.0666(5) 0.0512(13) Uani 1 1 d . . .
H5 H 0.6885 0.3058 -0.0940 0.061 Uiso 1 1 calc R . .
C6 C 0.8273(5) 0.4124(5) -0.1295(4) 0.0475(12) Uani 1 1 d . . .
H6 H 0.8396 0.3533 -0.2080 0.057 Uiso 1 1 calc R . .
C7 C 0.8898(4) 0.5377(4) -0.0609(4) 0.0357(10) Uani 1 1 d . . .
H7 H 0.9532 0.5808 -0.0831 0.043 Uiso 1 1 calc R . .
C8 C 0.6301(5) 0.6972(7) -0.0916(6) 0.0618(16) Uani 1 1 d . . .
H8 H 0.6554 0.7866 -0.0324 0.074 Uiso 1 1 calc R . .
C9 C 0.5440(5) 0.6066(7) -0.0848(6) 0.0658(17) Uani 1 1 d . . .
H9 H 0.4981 0.6224 -0.0211 0.079 Uiso 1 1 calc R . .
C10 C 0.5349(5) 0.4905(7) -0.1864(6) 0.0714(18) Uani 1 1 d . . .
H10 H 0.4812 0.4108 -0.2064 0.086 Uiso 1 1 calc R . .
C11 C 0.6151(7) 0.5089(9) -0.2548(6) 0.081(2) Uani 1 1 d . . .
H11 H 0.6274 0.4438 -0.3308 0.097 Uiso 1 1 calc R . .
C12 C 0.6751(6) 0.6366(8) -0.1961(6) 0.0710(19) Uani 1 1 d . . .
H12 H 0.7362 0.6761 -0.2236 0.085 Uiso 1 1 calc R . .
C13 C 0.9358(5) 0.8560(5) 0.0469(4) 0.0391(11) Uani 1 1 d . . .
H13A H 0.9035 0.9354 0.0610 0.047 Uiso 1 1 calc R . .
H13B H 0.8865 0.7881 -0.0240 0.047 Uiso 1 1 calc R . .
C14 C 1.0638(5) 0.8701(5) 0.0277(4) 0.0389(11) Uani 1 1 d . . .
C15 C 1.0908(5) 0.7962(5) -0.0828(5) 0.0517(13) Uani 1 1 d . . .
H15 H 1.0295 0.7379 -0.1426 0.062 Uiso 1 1 calc R . .
C16 C 1.2067(7) 0.8081(7) -0.1047(6) 0.0720(18) Uani 1 1 d . . .
H16 H 1.2237 0.7573 -0.1785 0.086 Uiso 1 1 calc R . .
C17 C 1.2978(6) 0.8956(8) -0.0167(7) 0.075(2) Uani 1 1 d . . .
H17 H 1.3761 0.9049 -0.0313 0.091 Uiso 1 1 calc R . .
C18 C 1.2722(6) 0.9694(7) 0.0931(6) 0.0709(18) Uani 1 1 d . . .
H18 H 1.3338 1.0279 0.1525 0.085 Uiso 1 1 calc R . .
C19 C 1.1559(6) 0.9572(6) 0.1155(5) 0.0561(14) Uani 1 1 d . . .
H19 H 1.1396 1.0075 0.1897 0.067 Uiso 1 1 calc R . .
C20 C 0.4057(8) 0.0114(10) 0.6618(7) 0.099(3) Uani 1 1 d . . .
H20 H 0.3507 0.0133 0.5963 0.119 Uiso 1 1 calc 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'
F F 0.0171 0.0103 '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
N6 Pd1 N6 180.000(1) 2_776 . ?
N6 Pd1 Cl1 90.02(11) 2_776 . ?
N6 Pd1 Cl1 89.98(11) . . ?
N6 Pd1 Cl1 89.98(11) 2_776 2_776 ?
N6 Pd1 Cl1 90.02(11) . 2_776 ?
Cl1 Pd1 Cl1 180.00(3) . 2_776 ?
C10 Fe1 C11 40.3(3) . . ?
C10 Fe1 C6 120.8(3) . . ?
C11 Fe1 C6 105.0(3) . . ?
C10 Fe1 C7 158.2(2) . . ?
C11 Fe1 C7 123.6(3) . . ?
C6 Fe1 C7 40.41(19) . . ?
C10 Fe1 C9 40.3(3) . . ?
C11 Fe1 C9 67.7(3) . . ?
C6 Fe1 C9 157.9(3) . . ?
C7 Fe1 C9 160.7(2) . . ?
C10 Fe1 C5 104.5(3) . . ?
C11 Fe1 C5 118.1(3) . . ?
C6 Fe1 C5 40.3(2) . . ?
C7 Fe1 C5 67.9(2) . . ?
C9 Fe1 C5 123.1(3) . . ?
C10 Fe1 C12 68.1(3) . . ?
C11 Fe1 C12 40.4(3) . . ?
C6 Fe1 C12 120.9(3) . . ?
C7 Fe1 C12 109.4(2) . . ?
C9 Fe1 C12 68.0(3) . . ?
C5 Fe1 C12 154.3(3) . . ?
C10 Fe1 C3 157.3(2) . . ?
C11 Fe1 C3 162.2(3) . . ?
C6 Fe1 C3 68.25(18) . . ?
C7 Fe1 C3 40.81(17) . . ?
C9 Fe1 C3 124.6(2) . . ?
C5 Fe1 C3 68.11(19) . . ?
C12 Fe1 C3 127.7(2) . . ?
C10 Fe1 C4 119.9(3) . . ?
C11 Fe1 C4 153.8(3) . . ?
C6 Fe1 C4 68.1(2) . . ?
C7 Fe1 C4 68.43(19) . . ?
C9 Fe1 C4 108.7(2) . . ?
C5 Fe1 C4 40.4(2) . . ?
C12 Fe1 C4 164.6(3) . . ?
C3 Fe1 C4 40.76(17) . . ?
C10 Fe1 C8 67.6(3) . . ?
C11 Fe1 C8 67.3(3) . . ?
C6 Fe1 C8 157.9(2) . . ?
C7 Fe1 C8 125.3(2) . . ?
C9 Fe1 C8 40.4(3) . . ?
C5 Fe1 C8 161.7(2) . . ?
C12 Fe1 C8 40.0(3) . . ?
C3 Fe1 C8 112.5(2) . . ?
C4 Fe1 C8 127.9(2) . . ?
F1 P1 N1 107.6(2) . . ?
F1 P1 N3 106.1(2) . . ?
N1 P1 N3 117.9(2) . . ?
F1 P1 C1 99.24(17) . . ?
N1 P1 C1 110.1(2) . . ?
N3 P1 C1 113.9(2) . . ?
F2 P2 F3 96.8(2) . . ?
F2 P2 N2 109.6(3) . . ?
F3 P2 N2 108.4(3) . . ?
F2 P2 N1 110.5(2) . . ?
F3 P2 N1 109.1(2) . . ?
N2 P2 N1 119.9(3) . . ?
F4 P3 F5 98.5(3) . . ?
F4 P3 N3 110.0(3) . . ?
F5 P3 N3 109.8(3) . . ?
F4 P3 N2 109.4(3) . . ?
F5 P3 N2 107.7(3) . . ?
N3 P3 N2 119.3(3) . . ?
P2 N1 P1 120.5(3) . . ?
P2 N2 P3 120.2(3) . . ?
P3 N3 P1 121.7(3) . . ?
N5 N4 C2 112.1(3) . . ?
N5 N4 C13 116.9(4) . . ?
C2 N4 C13 130.9(4) . . ?
N6 N5 N4 107.0(3) . . ?
N5 N6 C1 109.9(3) . . ?
N5 N6 Pd1 115.2(3) . . ?
C1 N6 Pd1 134.9(3) . . ?
N6 C1 C2 108.0(3) . . ?
N6 C1 P1 122.6(3) . . ?
C2 C1 P1 129.0(3) . . ?
N4 C2 C1 103.1(4) . . ?
N4 C2 C3 125.1(4) . . ?
C1 C2 C3 131.8(4) . . ?
C7 C3 C4 107.3(4) . . ?
C7 C3 C2 128.2(4) . . ?
C4 C3 C2 124.2(4) . . ?
C7 C3 Fe1 69.0(2) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 Fe1 131.6(3) . . ?
C5 C4 C3 107.6(4) . . ?
C5 C4 Fe1 69.6(3) . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 126.2 . . ?
C6 C5 C4 108.4(4) . . ?
C6 C5 Fe1 69.3(3) . . ?
C4 C5 Fe1 70.0(3) . . ?
C6 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C5 108.5(4) . . ?
C7 C6 Fe1 69.8(3) . . ?
C5 C6 Fe1 70.4(3) . . ?
C7 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C7 C3 108.2(4) . . ?
C6 C7 Fe1 69.7(3) . . ?
C3 C7 Fe1 70.2(2) . . ?
C6 C7 H7 125.9 . . ?
C3 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C12 C8 C9 108.4(6) . . ?
C12 C8 Fe1 69.7(4) . . ?
C9 C8 Fe1 69.2(4) . . ?
C12 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C10 C9 C8 107.6(6) . . ?
C10 C9 Fe1 69.5(4) . . ?
C8 C9 Fe1 70.4(3) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C11 C10 C9 108.0(7) . . ?
C11 C10 Fe1 69.9(3) . . ?
C9 C10 Fe1 70.2(3) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C11 C12 108.6(7) . . ?
C10 C11 Fe1 69.7(3) . . ?
C12 C11 Fe1 70.4(3) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Fe1 C11 H11 125.7 . . ?
C8 C12 C11 107.3(6) . . ?
C8 C12 Fe1 70.3(3) . . ?
C11 C12 Fe1 69.2(4) . . ?
C8 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 126.4 . . ?
N4 C13 C14 113.2(4) . . ?
N4 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N4 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 118.7(5) . . ?
C19 C14 C13 122.0(5) . . ?
C15 C14 C13 119.3(4) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
Cl4 C20 Cl3 112.2(6) . . ?
Cl4 C20 Cl2 105.5(5) . . ?
Cl3 C20 Cl2 109.2(6) . . ?
Cl4 C20 H20 109.9 . . ?
Cl3 C20 H20 109.9 . . ?
Cl2 C20 H20 109.9 . . ?
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
Pd1 N6 2.020(3) 2_776 ?
Pd1 N6 2.020(3) . ?
Pd1 Cl1 2.2876(13) . ?
Pd1 Cl1 2.2876(13) 2_776 ?
Fe1 C10 2.029(6) . ?
Fe1 C11 2.031(6) . ?
Fe1 C6 2.034(5) . ?
Fe1 C7 2.035(4) . ?
Fe1 C9 2.039(6) . ?
Fe1 C5 2.047(6) . ?
Fe1 C12 2.048(6) . ?
Fe1 C3 2.051(4) . ?
Fe1 C4 2.053(5) . ?
Fe1 C8 2.055(6) . ?
Cl2 C20 1.725(9) . ?
Cl3 C20 1.695(9) . ?
Cl4 C20 1.661(11) . ?
P1 F1 1.547(3) . ?
P1 N1 1.566(4) . ?
P1 N3 1.568(5) . ?
P1 C1 1.783(4) . ?
P2 F2 1.509(3) . ?
P2 F3 1.538(3) . ?
P2 N2 1.557(6) . ?
P2 N1 1.563(4) . ?
P3 F4 1.521(5) . ?
P3 F5 1.522(4) . ?
P3 N3 1.549(4) . ?
P3 N2 1.558(6) . ?
N4 N5 1.328(5) . ?
N4 C2 1.367(5) . ?
N4 C13 1.479(5) . ?
N5 N6 1.302(5) . ?
N6 C1 1.365(5) . ?
C1 C2 1.383(6) . ?
C2 C3 1.451(6) . ?
C3 C7 1.425(6) . ?
C3 C4 1.429(6) . ?
C4 C5 1.414(7) . ?
C4 H4 0.9800 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.405(7) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C12 1.402(9) . ?
C8 C9 1.414(9) . ?
C8 H8 0.9800 . ?
C9 C10 1.402(9) . ?
C9 H9 0.9800 . ?
C10 C11 1.400(10) . ?
C10 H10 0.9800 . ?
C11 C12 1.409(11) . ?
C11 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 C14 1.497(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.384(7) . ?
C14 C15 1.394(7) . ?
C15 C16 1.375(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 P2 N1 P1 -134.6(3) . . . . ?
F3 P2 N1 P1 120.2(3) . . . . ?
N2 P2 N1 P1 -5.7(4) . . . . ?
F1 P1 N1 P2 -112.5(3) . . . . ?
N3 P1 N1 P2 7.3(4) . . . . ?
C1 P1 N1 P2 140.4(3) . . . . ?
F2 P2 N2 P3 130.2(3) . . . . ?
F3 P2 N2 P3 -125.2(4) . . . . ?
N1 P2 N2 P3 0.9(5) . . . . ?
F4 P3 N2 P2 -125.9(4) . . . . ?
F5 P3 N2 P2 128.0(4) . . . . ?
N3 P3 N2 P2 2.0(5) . . . . ?
F4 P3 N3 P1 127.5(4) . . . . ?
F5 P3 N3 P1 -125.1(4) . . . . ?
N2 P3 N3 P1 -0.1(5) . . . . ?
F1 P1 N3 P3 116.1(3) . . . . ?
N1 P1 N3 P3 -4.5(5) . . . . ?
C1 P1 N3 P3 -135.8(3) . . . . ?
C2 N4 N5 N6 0.1(5) . . . . ?
C13 N4 N5 N6 -176.5(4) . . . . ?
N4 N5 N6 C1 0.1(5) . . . . ?
N4 N5 N6 Pd1 -179.1(3) . . . . ?
N6 Pd1 N6 N5 -168(100) 2_776 . . . ?
Cl1 Pd1 N6 N5 123.7(3) . . . . ?
Cl1 Pd1 N6 N5 -56.3(3) 2_776 . . . ?
N6 Pd1 N6 C1 14(100) 2_776 . . . ?
Cl1 Pd1 N6 C1 -55.3(4) . . . . ?
Cl1 Pd1 N6 C1 124.7(4) 2_776 . . . ?
N5 N6 C1 C2 -0.2(5) . . . . ?
Pd1 N6 C1 C2 178.7(3) . . . . ?
N5 N6 C1 P1 173.3(3) . . . . ?
Pd1 N6 C1 P1 -7.7(6) . . . . ?
F1 P1 C1 N6 -140.5(4) . . . . ?
N1 P1 C1 N6 -27.8(4) . . . . ?
N3 P1 C1 N6 107.3(4) . . . . ?
F1 P1 C1 C2 31.7(4) . . . . ?
N1 P1 C1 C2 144.3(4) . . . . ?
N3 P1 C1 C2 -80.6(5) . . . . ?
N5 N4 C2 C1 -0.3(5) . . . . ?
C13 N4 C2 C1 175.8(4) . . . . ?
N5 N4 C2 C3 179.6(4) . . . . ?
C13 N4 C2 C3 -4.4(7) . . . . ?
N6 C1 C2 N4 0.3(5) . . . . ?
P1 C1 C2 N4 -172.7(3) . . . . ?
N6 C1 C2 C3 -179.5(4) . . . . ?
P1 C1 C2 C3 7.5(7) . . . . ?
N4 C2 C3 C7 42.1(7) . . . . ?
C1 C2 C3 C7 -138.1(5) . . . . ?
N4 C2 C3 C4 -145.3(5) . . . . ?
C1 C2 C3 C4 34.5(7) . . . . ?
N4 C2 C3 Fe1 -52.9(6) . . . . ?
C1 C2 C3 Fe1 126.8(5) . . . . ?
C10 Fe1 C3 C7 155.9(6) . . . . ?
C11 Fe1 C3 C7 -33.1(10) . . . . ?
C6 Fe1 C3 C7 37.6(3) . . . . ?
C9 Fe1 C3 C7 -162.9(3) . . . . ?
C5 Fe1 C3 C7 81.1(3) . . . . ?
C12 Fe1 C3 C7 -75.4(4) . . . . ?
C4 Fe1 C3 C7 118.8(4) . . . . ?
C8 Fe1 C3 C7 -118.6(3) . . . . ?
C10 Fe1 C3 C4 37.1(7) . . . . ?
C11 Fe1 C3 C4 -151.9(9) . . . . ?
C6 Fe1 C3 C4 -81.2(3) . . . . ?
C7 Fe1 C3 C4 -118.8(4) . . . . ?
C9 Fe1 C3 C4 78.3(4) . . . . ?
C5 Fe1 C3 C4 -37.7(3) . . . . ?
C12 Fe1 C3 C4 165.8(4) . . . . ?
C8 Fe1 C3 C4 122.6(3) . . . . ?
C10 Fe1 C3 C2 -81.1(8) . . . . ?
C11 Fe1 C3 C2 89.9(10) . . . . ?
C6 Fe1 C3 C2 160.6(5) . . . . ?
C7 Fe1 C3 C2 123.0(5) . . . . ?
C9 Fe1 C3 C2 -39.9(5) . . . . ?
C5 Fe1 C3 C2 -155.9(5) . . . . ?
C12 Fe1 C3 C2 47.6(5) . . . . ?
C4 Fe1 C3 C2 -118.2(5) . . . . ?
C8 Fe1 C3 C2 4.4(5) . . . . ?
C7 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C5 -173.4(4) . . . . ?
Fe1 C3 C4 C5 59.4(4) . . . . ?
C7 C3 C4 Fe1 -58.9(3) . . . . ?
C2 C3 C4 Fe1 127.2(4) . . . . ?
C10 Fe1 C4 C5 76.6(4) . . . . ?
C11 Fe1 C4 C5 42.1(7) . . . . ?
C6 Fe1 C4 C5 -37.2(3) . . . . ?
C7 Fe1 C4 C5 -80.9(3) . . . . ?
C9 Fe1 C4 C5 119.4(4) . . . . ?
C12 Fe1 C4 C5 -165.7(8) . . . . ?
C3 Fe1 C4 C5 -118.9(4) . . . . ?
C8 Fe1 C4 C5 160.4(3) . . . . ?
C10 Fe1 C4 C3 -164.5(3) . . . . ?
C11 Fe1 C4 C3 160.9(6) . . . . ?
C6 Fe1 C4 C3 81.7(3) . . . . ?
C7 Fe1 C4 C3 38.0(3) . . . . ?
C9 Fe1 C4 C3 -121.7(3) . . . . ?
C5 Fe1 C4 C3 118.9(4) . . . . ?
C12 Fe1 C4 C3 -46.8(10) . . . . ?
C8 Fe1 C4 C3 -80.7(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
Fe1 C4 C5 C6 58.9(4) . . . . ?
C3 C4 C5 Fe1 -59.4(3) . . . . ?
C10 Fe1 C5 C6 120.8(3) . . . . ?
C11 Fe1 C5 C6 79.8(4) . . . . ?
C7 Fe1 C5 C6 -37.6(3) . . . . ?
C9 Fe1 C5 C6 160.3(3) . . . . ?
C12 Fe1 C5 C6 51.5(7) . . . . ?
C3 Fe1 C5 C6 -81.7(3) . . . . ?
C4 Fe1 C5 C6 -119.8(4) . . . . ?
C8 Fe1 C5 C6 -177.3(7) . . . . ?
C10 Fe1 C5 C4 -119.4(4) . . . . ?
C11 Fe1 C5 C4 -160.4(4) . . . . ?
C6 Fe1 C5 C4 119.8(4) . . . . ?
C7 Fe1 C5 C4 82.2(3) . . . . ?
C9 Fe1 C5 C4 -79.9(4) . . . . ?
C12 Fe1 C5 C4 171.3(5) . . . . ?
C3 Fe1 C5 C4 38.0(3) . . . . ?
C8 Fe1 C5 C4 -57.6(8) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
Fe1 C5 C6 C7 59.7(4) . . . . ?
C4 C5 C6 Fe1 -59.3(4) . . . . ?
C10 Fe1 C6 C7 165.3(3) . . . . ?
C11 Fe1 C6 C7 124.7(4) . . . . ?
C9 Fe1 C6 C7 -167.9(6) . . . . ?
C5 Fe1 C6 C7 -119.3(4) . . . . ?
C12 Fe1 C6 C7 84.0(4) . . . . ?
C3 Fe1 C6 C7 -38.0(3) . . . . ?
C4 Fe1 C6 C7 -82.0(3) . . . . ?
C8 Fe1 C6 C7 58.5(7) . . . . ?
C10 Fe1 C6 C5 -75.4(4) . . . . ?
C11 Fe1 C6 C5 -116.0(4) . . . . ?
C7 Fe1 C6 C5 119.3(4) . . . . ?
C9 Fe1 C6 C5 -48.6(8) . . . . ?
C12 Fe1 C6 C5 -156.7(3) . . . . ?
C3 Fe1 C6 C5 81.4(3) . . . . ?
C4 Fe1 C6 C5 37.3(3) . . . . ?
C8 Fe1 C6 C5 177.8(6) . . . . ?
C5 C6 C7 C3 0.0(6) . . . . ?
Fe1 C6 C7 C3 59.9(3) . . . . ?
C5 C6 C7 Fe1 -60.0(4) . . . . ?
C4 C3 C7 C6 -0.3(5) . . . . ?
C2 C3 C7 C6 173.3(4) . . . . ?
Fe1 C3 C7 C6 -59.7(3) . . . . ?
C4 C3 C7 Fe1 59.4(3) . . . . ?
C2 C3 C7 Fe1 -127.0(4) . . . . ?
C10 Fe1 C7 C6 -35.9(8) . . . . ?
C11 Fe1 C7 C6 -72.5(4) . . . . ?
C9 Fe1 C7 C6 166.2(7) . . . . ?
C5 Fe1 C7 C6 37.5(3) . . . . ?
C12 Fe1 C7 C6 -115.2(4) . . . . ?
C3 Fe1 C7 C6 119.1(4) . . . . ?
C4 Fe1 C7 C6 81.1(3) . . . . ?
C8 Fe1 C7 C6 -156.9(3) . . . . ?
C10 Fe1 C7 C3 -155.0(7) . . . . ?
C11 Fe1 C7 C3 168.4(4) . . . . ?
C6 Fe1 C7 C3 -119.1(4) . . . . ?
C9 Fe1 C7 C3 47.2(8) . . . . ?
C5 Fe1 C7 C3 -81.6(3) . . . . ?
C12 Fe1 C7 C3 125.7(3) . . . . ?
C4 Fe1 C7 C3 -38.0(3) . . . . ?
C8 Fe1 C7 C3 84.0(3) . . . . ?
C10 Fe1 C8 C12 -82.1(4) . . . . ?
C11 Fe1 C8 C12 -38.2(4) . . . . ?
C6 Fe1 C8 C12 35.1(8) . . . . ?
C7 Fe1 C8 C12 77.7(5) . . . . ?
C9 Fe1 C8 C12 -120.1(6) . . . . ?
C5 Fe1 C8 C12 -149.5(7) . . . . ?
C3 Fe1 C8 C12 122.4(4) . . . . ?
C4 Fe1 C8 C12 166.7(4) . . . . ?
C10 Fe1 C8 C9 38.0(4) . . . . ?
C11 Fe1 C8 C9 81.8(5) . . . . ?
C6 Fe1 C8 C9 155.2(6) . . . . ?
C7 Fe1 C8 C9 -162.2(4) . . . . ?
C5 Fe1 C8 C9 -29.4(9) . . . . ?
C12 Fe1 C8 C9 120.1(6) . . . . ?
C3 Fe1 C8 C9 -117.5(4) . . . . ?
C4 Fe1 C8 C9 -73.3(5) . . . . ?
C12 C8 C9 C10 -0.9(7) . . . . ?
Fe1 C8 C9 C10 -59.7(4) . . . . ?
C12 C8 C9 Fe1 58.9(4) . . . . ?
C11 Fe1 C9 C10 37.8(5) . . . . ?
C6 Fe1 C9 C10 -36.7(9) . . . . ?
C7 Fe1 C9 C10 167.5(6) . . . . ?
C5 Fe1 C9 C10 -72.1(5) . . . . ?
C12 Fe1 C9 C10 81.6(5) . . . . ?
C3 Fe1 C9 C10 -156.9(4) . . . . ?
C4 Fe1 C9 C10 -114.4(4) . . . . ?
C8 Fe1 C9 C10 118.5(6) . . . . ?
C10 Fe1 C9 C8 -118.5(6) . . . . ?
C11 Fe1 C9 C8 -80.7(5) . . . . ?
C6 Fe1 C9 C8 -155.2(6) . . . . ?
C7 Fe1 C9 C8 49.0(9) . . . . ?
C5 Fe1 C9 C8 169.4(4) . . . . ?
C12 Fe1 C9 C8 -36.9(4) . . . . ?
C3 Fe1 C9 C8 84.6(4) . . . . ?
C4 Fe1 C9 C8 127.1(4) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
Fe1 C9 C10 C11 -59.9(4) . . . . ?
C8 C9 C10 Fe1 60.3(4) . . . . ?
C6 Fe1 C10 C11 -76.4(5) . . . . ?
C7 Fe1 C10 C11 -50.1(9) . . . . ?
C9 Fe1 C10 C11 118.8(7) . . . . ?
C5 Fe1 C10 C11 -116.6(5) . . . . ?
C12 Fe1 C10 C11 37.5(5) . . . . ?
C3 Fe1 C10 C11 175.8(6) . . . . ?
C4 Fe1 C10 C11 -157.2(5) . . . . ?
C8 Fe1 C10 C11 80.8(5) . . . . ?
C11 Fe1 C10 C9 -118.8(7) . . . . ?
C6 Fe1 C10 C9 164.8(4) . . . . ?
C7 Fe1 C10 C9 -168.9(6) . . . . ?
C5 Fe1 C10 C9 124.6(4) . . . . ?
C12 Fe1 C10 C9 -81.3(5) . . . . ?
C3 Fe1 C10 C9 57.0(8) . . . . ?
C4 Fe1 C10 C9 84.0(5) . . . . ?
C8 Fe1 C10 C9 -38.0(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
Fe1 C10 C11 C12 -59.9(4) . . . . ?
C9 C10 C11 Fe1 60.1(4) . . . . ?
C6 Fe1 C11 C10 120.2(5) . . . . ?
C7 Fe1 C11 C10 160.0(4) . . . . ?
C9 Fe1 C11 C10 -37.8(4) . . . . ?
C5 Fe1 C11 C10 79.0(5) . . . . ?
C12 Fe1 C11 C10 -119.5(7) . . . . ?
C3 Fe1 C11 C10 -174.7(7) . . . . ?
C4 Fe1 C11 C10 49.5(8) . . . . ?
C8 Fe1 C11 C10 -81.7(5) . . . . ?
C10 Fe1 C11 C12 119.5(7) . . . . ?
C6 Fe1 C11 C12 -120.3(4) . . . . ?
C7 Fe1 C11 C12 -80.5(5) . . . . ?
C9 Fe1 C11 C12 81.7(5) . . . . ?
C5 Fe1 C11 C12 -161.5(4) . . . . ?
C3 Fe1 C11 C12 -55.2(11) . . . . ?
C4 Fe1 C11 C12 169.0(5) . . . . ?
C8 Fe1 C11 C12 37.8(4) . . . . ?
C9 C8 C12 C11 1.0(7) . . . . ?
Fe1 C8 C12 C11 59.5(4) . . . . ?
C9 C8 C12 Fe1 -58.5(4) . . . . ?
C10 C11 C12 C8 -0.8(7) . . . . ?
Fe1 C11 C12 C8 -60.3(4) . . . . ?
C10 C11 C12 Fe1 59.5(5) . . . . ?
C10 Fe1 C12 C8 80.9(4) . . . . ?
C11 Fe1 C12 C8 118.3(6) . . . . ?
C6 Fe1 C12 C8 -165.4(4) . . . . ?
C7 Fe1 C12 C8 -122.3(4) . . . . ?
C9 Fe1 C12 C8 37.2(4) . . . . ?
C5 Fe1 C12 C8 158.4(5) . . . . ?
C3 Fe1 C12 C8 -80.2(4) . . . . ?
C4 Fe1 C12 C8 -43.2(11) . . . . ?
C10 Fe1 C12 C11 -37.4(4) . . . . ?
C6 Fe1 C12 C11 76.3(5) . . . . ?
C7 Fe1 C12 C11 119.4(4) . . . . ?
C9 Fe1 C12 C11 -81.0(5) . . . . ?
C5 Fe1 C12 C11 40.2(8) . . . . ?
C3 Fe1 C12 C11 161.5(4) . . . . ?
C4 Fe1 C12 C11 -161.5(8) . . . . ?
C8 Fe1 C12 C11 -118.3(6) . . . . ?
N5 N4 C13 C14 74.6(5) . . . . ?
C2 N4 C13 C14 -101.3(5) . . . . ?
N4 C13 C14 C19 -56.5(6) . . . . ?
N4 C13 C14 C15 125.4(5) . . . . ?
C19 C14 C15 C16 0.5(8) . . . . ?
C13 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 0.9(11) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C17 C18 C19 C14 0.2(10) . . . . ?
C15 C14 C19 C18 -0.2(8) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
