#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200403.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_7200403
loop_
_publ_author_name
'Yu, Derrick Ethelbhert C.'
'Matsuda, Masaki'
'Tajima, Hiroyuki'
'Kikuchi, Akira'
'Taketsugu, Tetsuya'
'Hanasaki, Noriaki'
'Naito, Toshio'
'Inabe, Tamotsu'
_publ_section_title
;
 Variable magnetotransport properties in the TPP[Fe(Pc)L2]2 system (TPP
 = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br)
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              718
_journal_paper_doi               10.1039/b814609h
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C88 H52 Cl4 Fe2 N16 P '
_chemical_formula_sum            'C88 H52 Cl4 Fe2 N16 P'
_chemical_formula_weight         1617.97
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   21.49(2)
_cell_length_b                   21.49(2)
_cell_length_c                   7.472(10)
_cell_measurement_reflns_used    24551
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3451(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.116
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26705
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1654.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.26
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3941
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo² + 0.4000σ(Fo²) + 0.2000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1979
_reflns_number_total             3941
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b814609h.txt
_cod_data_source_block           '_TPP[Fe(Pc)Cl2]2'
_cod_original_cell_volume        3450(7)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C88 H52 Cl4 Fe2 N16 P '
_cod_database_code               7200403
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,1/2+X,1/2+Z
3 1/2-X,1/2-Y,+Z
4 1/2+Y,-X,1/2+Z
5 -X,-Y,-Z
6 +Y,1/2-X,1/2-Z
7 1/2+X,1/2+Y,-Z
8 1/2-Y,+X,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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe(1) Fe 0.5000 0.0000 0.5000 0.02322(18) Uani 1.00 2 d S . .
Cl(1) Cl 0.58771(5) -0.05196(4) 0.40458(13) 0.0373(2) Uani 1.00 1 d . . .
P(1) P 0.2500 0.2500 0.7500 0.0235(3) Uani 1.00 4 d S . .
N(1) N 0.48826(13) -0.06779(13) 0.6680(3) 0.0228(7) Uani 1.00 1 d . . .
N(2) N 0.55674(13) -0.03488(13) 0.9069(3) 0.0231(7) Uani 1.00 1 d . . .
N(3) N 0.55273(12) 0.04254(12) 0.6723(3) 0.0221(7) Uani 1.00 1 d . . .
N(4) N 0.57780(12) 0.13637(12) 0.5069(3) 0.0226(7) Uani 1.00 1 d . . .
C(1) C 0.51807(15) -0.07413(16) 0.8301(4) 0.0233(9) Uani 1.00 1 d . . .
C(2) C 0.57208(15) 0.01912(15) 0.8327(4) 0.0226(9) Uani 1.00 1 d . . .
C(3) C 0.61556(15) 0.06208(15) 0.9177(4) 0.0223(8) Uani 1.00 1 d . . .
C(4) C 0.64789(15) 0.05988(16) 1.0782(4) 0.0261(9) Uani 1.00 1 d . . .
C(5) C 0.68518(16) 0.11060(17) 1.1189(4) 0.0291(9) Uani 1.00 1 d . . .
C(6) C 0.69069(16) 0.16119(16) 1.0038(4) 0.0275(9) Uani 1.00 1 d . . .
C(7) C 0.65872(15) 0.16267(16) 0.8424(4) 0.0244(9) Uani 1.00 1 d . . .
C(8) C 0.62127(15) 0.11257(15) 0.8007(4) 0.0220(8) Uani 1.00 1 d . . .
C(9) C 0.58170(16) 0.09916(15) 0.6467(4) 0.0230(9) Uani 1.00 1 d . . .
C(10) C 0.54401(15) 0.12222(16) 0.3640(4) 0.0237(9) Uani 1.00 1 d . . .
C(11) C 0.53486(16) 0.16515(15) 0.2159(4) 0.0233(8) Uani 1.00 1 d . . .
C(12) C 0.55514(16) 0.22609(15) 0.1883(4) 0.0257(9) Uani 1.00 1 d . . .
C(13) C 0.53508(16) 0.25540(15) 0.0334(4) 0.0256(9) Uani 1.00 1 d . . .
C(14) C 0.49699(16) 0.22536(16) -0.0899(4) 0.0270(9) Uani 1.00 1 d . . .
C(15) C 0.47731(16) 0.16440(16) -0.0624(4) 0.0261(9) Uani 1.00 1 d . . .
C(16) C 0.49614(15) 0.13523(15) 0.0930(4) 0.0232(8) Uani 1.00 1 d . . .
C(17) C 0.31490(16) 0.26312(16) 0.6045(4) 0.0254(9) Uani 1.00 1 d . . .
C(18) C 0.36519(16) 0.22239(19) 0.5997(5) 0.0341(10) Uani 1.00 1 d . . .
C(19) C 0.41304(18) 0.2330(2) 0.4777(5) 0.0445(12) Uani 1.00 1 d . . .
C(20) C 0.41023(19) 0.2829(2) 0.3617(5) 0.0423(12) Uani 1.00 1 d . . .
C(21) C 0.35957(19) 0.32292(19) 0.3644(5) 0.0372(11) Uani 1.00 1 d . . .
C(22) C 0.31214(17) 0.31308(17) 0.4848(5) 0.0324(10) Uani 1.00 1 d . . .
H(1) H 0.6444 0.0252 1.1565 0.031 Uiso 1.00 1 c R . .
H(2) H 0.7079 0.1107 1.2280 0.035 Uiso 1.00 1 c R . .
H(3) H 0.7164 0.1953 1.0366 0.033 Uiso 1.00 1 c R . .
H(4) H 0.6627 0.1969 0.7628 0.029 Uiso 1.00 1 c R . .
H(5) H 0.5814 0.2465 0.2722 0.031 Uiso 1.00 1 c R . .
H(6) H 0.5480 0.2969 0.0102 0.031 Uiso 1.00 1 c R . .
H(7) H 0.4839 0.2468 -0.1945 0.032 Uiso 1.00 1 c R . .
H(8) H 0.4518 0.1434 -0.1468 0.031 Uiso 1.00 1 c R . .
H(9) H 0.3666 0.1878 0.6789 0.041 Uiso 1.00 1 c R . .
H(10) H 0.4477 0.2056 0.4739 0.053 Uiso 1.00 1 c R . .
H(11) H 0.4433 0.2899 0.2798 0.051 Uiso 1.00 1 c R . .
H(12) H 0.3576 0.3573 0.2846 0.045 Uiso 1.00 1 c R . .
H(13) H 0.2771 0.3400 0.4868 0.039 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Fe(1) Cl(1) 180.00(4) yes . . 5_656
Cl(1) Fe(1) N(1) 86.71(8) yes . . .
Cl(1) Fe(1) N(1) 93.29(8) yes . . 5_656
Cl(1) Fe(1) N(3) 87.48(8) yes . . .
Cl(1) Fe(1) N(3) 92.52(8) yes . . 5_656
Cl(1) Fe(1) N(1) 93.29(8) yes 5_656 . .
Cl(1) Fe(1) N(1) 86.71(8) yes 5_656 . 5_656
Cl(1) Fe(1) N(3) 92.52(8) yes 5_656 . .
Cl(1) Fe(1) N(3) 87.48(8) yes 5_656 . 5_656
N(1) Fe(1) N(1) 180.00(16) yes . . 5_656
N(1) Fe(1) N(3) 90.02(11) yes . . .
N(1) Fe(1) N(3) 89.98(11) yes . . 5_656
N(1) Fe(1) N(3) 89.98(11) yes 5_656 . .
N(1) Fe(1) N(3) 90.02(11) yes 5_656 . 5_656
N(3) Fe(1) N(3) 180.00(15) yes . . 5_656
C(17) P(1) C(17) 105.24(15) yes . . 3_555
C(17) P(1) C(17) 111.63(15) yes . . 6_556
C(17) P(1) C(17) 111.63(15) yes . . 8_556
C(17) P(1) C(17) 111.63(15) yes 3_555 . 6_556
C(17) P(1) C(17) 111.63(15) yes 3_555 . 8_556
C(17) P(1) C(17) 105.24(15) yes 6_556 . 8_556
Fe(1) N(1) C(1) 125.7(2) yes . . .
Fe(1) N(1) C(10) 126.2(2) yes . . 5_656
C(1) N(1) C(10) 107.6(2) yes . . 5_656
C(1) N(2) C(2) 122.3(2) yes . . .
Fe(1) N(3) C(2) 125.9(2) yes . . .
Fe(1) N(3) C(9) 125.9(2) yes . . .
C(2) N(3) C(9) 108.0(2) yes . . .
C(9) N(4) C(10) 122.3(2) yes . . .
N(1) C(1) N(2) 127.9(3) yes . . .
N(1) C(1) C(16) 109.7(2) yes . . 5_656
N(2) C(1) C(16) 122.3(3) yes . . 5_656
N(2) C(2) N(3) 127.8(3) yes . . .
N(2) C(2) C(3) 122.0(3) yes . . .
N(3) C(2) C(3) 110.1(2) yes . . .
C(2) C(3) C(4) 132.5(3) yes . . .
C(2) C(3) C(8) 105.9(2) yes . . .
C(4) C(3) C(8) 121.5(3) yes . . .
C(3) C(4) C(5) 116.9(3) yes . . .
C(4) C(5) C(6) 121.8(3) yes . . .
C(5) C(6) C(7) 120.9(3) yes . . .
C(6) C(7) C(8) 117.8(3) yes . . .
C(3) C(8) C(7) 121.0(3) yes . . .
C(3) C(8) C(9) 106.8(2) yes . . .
C(7) C(8) C(9) 132.2(3) yes . . .
N(3) C(9) N(4) 128.0(3) yes . . .
N(3) C(9) C(8) 109.1(2) yes . . .
N(4) C(9) C(8) 122.8(2) yes . . .
N(1) C(10) N(4) 127.5(3) yes 5_656 . .
N(1) C(10) C(11) 109.8(2) yes 5_656 . .
N(4) C(10) C(11) 122.8(3) yes . . .
C(10) C(11) C(12) 131.7(3) yes . . .
C(10) C(11) C(16) 106.8(2) yes . . .
C(12) C(11) C(16) 121.4(3) yes . . .
C(11) C(12) C(13) 116.9(3) yes . . .
C(12) C(13) C(14) 121.7(3) yes . . .
C(13) C(14) C(15) 121.2(3) yes . . .
C(14) C(15) C(16) 117.6(3) yes . . .
C(1) C(16) C(11) 106.2(2) yes 5_656 . .
C(1) C(16) C(15) 132.5(3) yes 5_656 . .
C(11) C(16) C(15) 121.3(3) yes . . .
P(1) C(17) C(18) 121.4(2) yes . . .
P(1) C(17) C(22) 118.4(2) yes . . .
C(18) C(17) C(22) 119.9(3) yes . . .
C(17) C(18) C(19) 119.2(3) yes . . .
C(18) C(19) C(20) 120.4(3) yes . . .
C(19) C(20) C(21) 120.5(3) yes . . .
C(20) C(21) C(22) 119.7(3) yes . . .
C(17) C(22) C(21) 120.3(3) yes . . .
C(3) C(4) H(1) 121.3 no . . .
C(5) C(4) H(1) 121.8 no . . .
C(4) C(5) H(2) 119.1 no . . .
C(6) C(5) H(2) 119.1 no . . .
C(5) C(6) H(3) 119.5 no . . .
C(7) C(6) H(3) 119.6 no . . .
C(6) C(7) H(4) 121.1 no . . .
C(8) C(7) H(4) 121.1 no . . .
C(11) C(12) H(5) 121.4 no . . .
C(13) C(12) H(5) 121.7 no . . .
C(12) C(13) H(6) 119.2 no . . .
C(14) C(13) H(6) 119.1 no . . .
C(13) C(14) H(7) 119.6 no . . .
C(15) C(14) H(7) 119.2 no . . .
C(14) C(15) H(8) 121.7 no . . .
C(16) C(15) H(8) 120.8 no . . .
C(17) C(18) H(9) 120.1 no . . .
C(19) C(18) H(9) 120.8 no . . .
C(18) C(19) H(10) 119.8 no . . .
C(20) C(19) H(10) 119.9 no . . .
C(19) C(20) H(11) 119.7 no . . .
C(21) C(20) H(11) 119.9 no . . .
C(20) C(21) H(12) 120.5 no . . .
C(22) C(21) H(12) 119.8 no . . .
C(17) C(22) H(13) 119.4 no . . .
C(21) C(22) H(13) 120.3 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe(1) Cl(1) 2.3037(10) yes . .
Fe(1) Cl(1) 2.3037(10) yes . 5_656
Fe(1) N(1) 1.939(2) yes . .
Fe(1) N(1) 1.939(2) yes . 5_656
Fe(1) N(3) 1.943(2) yes . .
Fe(1) N(3) 1.943(2) yes . 5_656
P(1) C(17) 1.791(3) yes . .
P(1) C(17) 1.791(3) yes . 3_555
P(1) C(17) 1.791(3) yes . 6_556
P(1) C(17) 1.791(3) yes . 8_556
N(1) C(1) 1.377(4) yes . .
N(1) C(10) 1.380(4) yes . 5_656
N(2) C(1) 1.316(4) yes . .
N(2) C(2) 1.328(4) yes . .
N(3) C(2) 1.365(4) yes . .
N(3) C(9) 1.380(4) yes . .
N(4) C(9) 1.318(4) yes . .
N(4) C(10) 1.327(4) yes . .
C(1) C(16) 1.465(4) yes . 5_656
C(2) C(3) 1.459(4) yes . .
C(3) C(4) 1.387(4) yes . .
C(3) C(8) 1.399(4) yes . .
C(4) C(5) 1.387(4) yes . .
C(5) C(6) 1.392(5) yes . .
C(6) C(7) 1.388(4) yes . .
C(7) C(8) 1.380(4) yes . .
C(8) C(9) 1.460(4) yes . .
C(10) C(11) 1.454(4) yes . .
C(11) C(12) 1.395(4) yes . .
C(11) C(16) 1.396(4) yes . .
C(12) C(13) 1.387(4) yes . .
C(13) C(14) 1.391(4) yes . .
C(14) C(15) 1.392(4) yes . .
C(15) C(16) 1.380(4) yes . .
C(17) C(18) 1.391(5) yes . .
C(17) C(22) 1.399(5) yes . .
C(18) C(19) 1.393(5) yes . .
C(19) C(20) 1.380(6) yes . .
C(20) C(21) 1.387(5) yes . .
C(21) C(22) 1.375(5) yes . .
C(4) H(1) 0.950 no . .
C(5) H(2) 0.950 no . .
C(6) H(3) 0.950 no . .
C(7) H(4) 0.950 no . .
C(12) H(5) 0.950 no . .
C(13) H(6) 0.950 no . .
C(14) H(7) 0.950 no . .
C(15) H(8) 0.950 no . .
C(18) H(9) 0.950 no . .
C(19) H(10) 0.950 no . .
C(20) H(11) 0.950 no . .
C(21) H(12) 0.950 no . .
C(22) H(13) 0.950 no . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl(1) Fe(1) N(1) C(1) 81.3(2) ? . . . .
Cl(1) Fe(1) N(1) C(10) -88.6(2) ? . . . 5_656
Cl(1) Fe(1) N(1) C(1) 98.7(2) ? . . 5_656 5_656
Cl(1) Fe(1) N(1) C(10) -91.4(2) ? . . 5_656 .
Cl(1) Fe(1) N(3) C(2) -80.7(2) ? . . . .
Cl(1) Fe(1) N(3) C(9) 92.9(2) ? . . . .
Cl(1) Fe(1) N(3) C(2) -99.3(2) ? . . 5_656 5_656
Cl(1) Fe(1) N(3) C(9) 87.1(2) ? . . 5_656 5_656
Cl(1) Fe(1) N(1) C(1) -98.7(2) ? 5_656 . . .
Cl(1) Fe(1) N(1) C(10) 91.4(2) ? 5_656 . . 5_656
Cl(1) Fe(1) N(1) C(1) -81.3(2) ? 5_656 . 5_656 5_656
Cl(1) Fe(1) N(1) C(10) 88.6(2) ? 5_656 . 5_656 .
Cl(1) Fe(1) N(3) C(2) 99.3(2) ? 5_656 . . .
Cl(1) Fe(1) N(3) C(9) -87.1(2) ? 5_656 . . .
Cl(1) Fe(1) N(3) C(2) 80.7(2) ? 5_656 . 5_656 5_656
Cl(1) Fe(1) N(3) C(9) -92.9(2) ? 5_656 . 5_656 5_656
N(1) Fe(1) N(3) C(2) 6.0(2) ? . . . .
N(1) Fe(1) N(3) C(9) 179.6(2) ? . . . .
N(3) Fe(1) N(1) C(1) -6.2(2) ? . . . .
N(3) Fe(1) N(1) C(10) -176.1(2) ? . . . 5_656
N(1) Fe(1) N(3) C(2) 174.0(2) ? . . 5_656 5_656
N(1) Fe(1) N(3) C(9) 0.4(2) ? . . 5_656 5_656
N(3) Fe(1) N(1) C(1) 173.8(2) ? 5_656 . . .
N(3) Fe(1) N(1) C(10) 3.9(2) ? 5_656 . . 5_656
N(1) Fe(1) N(3) C(2) -174.0(2) ? 5_656 . . .
N(1) Fe(1) N(3) C(9) -0.4(2) ? 5_656 . . .
N(3) Fe(1) N(1) C(1) -173.8(2) ? . . 5_656 5_656
N(3) Fe(1) N(1) C(10) -3.9(2) ? . . 5_656 .
N(1) Fe(1) N(3) C(2) -6.0(2) ? 5_656 . 5_656 5_656
N(1) Fe(1) N(3) C(9) -179.6(2) ? 5_656 . 5_656 5_656
N(3) Fe(1) N(1) C(1) 6.2(2) ? 5_656 . 5_656 5_656
N(3) Fe(1) N(1) C(10) 176.1(2) ? 5_656 . 5_656 .
C(17) P(1) C(17) C(18) -115.4(3) ? . . 3_555 3_555
C(17) P(1) C(17) C(22) 59.9(3) ? . . 3_555 3_555
C(17) P(1) C(17) C(18) -115.4(3) ? 3_555 . . .
C(17) P(1) C(17) C(22) 59.9(3) ? 3_555 . . .
C(17) P(1) C(17) C(18) -123.3(3) ? . . 6_556 6_556
C(17) P(1) C(17) C(22) 61.4(3) ? . . 6_556 6_556
C(17) P(1) C(17) C(18) 5.9(3) ? 6_556 . . .
C(17) P(1) C(17) C(22) -178.9(2) ? 6_556 . . .
C(17) P(1) C(17) C(18) -5.9(3) ? . . 8_556 8_556
C(17) P(1) C(17) C(22) 178.9(2) ? . . 8_556 8_556
C(17) P(1) C(17) C(18) 123.3(3) ? 8_556 . . .
C(17) P(1) C(17) C(22) -61.4(3) ? 8_556 . . .
C(17) P(1) C(17) C(18) -5.9(3) ? 3_555 . 6_556 6_556
C(17) P(1) C(17) C(22) 178.9(2) ? 3_555 . 6_556 6_556
C(17) P(1) C(17) C(18) 123.3(3) ? 6_556 . 3_555 3_555
C(17) P(1) C(17) C(22) -61.4(3) ? 6_556 . 3_555 3_555
C(17) P(1) C(17) C(18) -123.3(3) ? 3_555 . 8_556 8_556
C(17) P(1) C(17) C(22) 61.4(3) ? 3_555 . 8_556 8_556
C(17) P(1) C(17) C(18) 5.9(3) ? 8_556 . 3_555 3_555
C(17) P(1) C(17) C(22) -178.9(2) ? 8_556 . 3_555 3_555
C(17) P(1) C(17) C(18) 115.4(3) ? 6_556 . 8_556 8_556
C(17) P(1) C(17) C(22) -59.9(3) ? 6_556 . 8_556 8_556
C(17) P(1) C(17) C(18) 115.4(3) ? 8_556 . 6_556 6_556
C(17) P(1) C(17) C(22) -59.9(3) ? 8_556 . 6_556 6_556
Fe(1) N(1) C(1) N(2) 4.2(5) ? . . . .
Fe(1) N(1) C(1) C(16) -172.0(2) ? . . . 5_656
Fe(1) N(1) C(10) N(4) -6.9(4) ? . . 5_656 5_656
Fe(1) N(1) C(10) C(11) 171.8(2) ? . . 5_656 5_656
C(1) N(1) C(10) N(4) -178.3(3) ? . . 5_656 5_656
C(1) N(1) C(10) C(11) 0.3(3) ? . . 5_656 5_656
C(10) N(1) C(1) N(2) 175.7(3) ? 5_656 . . .
C(10) N(1) C(1) C(16) -0.6(3) ? 5_656 . . 5_656
C(1) N(2) C(2) N(3) -0.9(5) ? . . . .
C(1) N(2) C(2) C(3) -179.3(3) ? . . . .
C(2) N(2) C(1) N(1) 0.6(5) ? . . . .
C(2) N(2) C(1) C(16) 176.5(3) ? . . . 5_656
Fe(1) N(3) C(2) N(2) -3.7(4) ? . . . .
Fe(1) N(3) C(2) C(3) 174.8(2) ? . . . .
Fe(1) N(3) C(9) N(4) 2.9(4) ? . . . .
Fe(1) N(3) C(9) C(8) -175.1(2) ? . . . .
C(2) N(3) C(9) N(4) 177.5(3) ? . . . .
C(2) N(3) C(9) C(8) -0.5(3) ? . . . .
C(9) N(3) C(2) N(2) -178.3(3) ? . . . .
C(9) N(3) C(2) C(3) 0.2(3) ? . . . .
C(9) N(4) C(10) N(1) -4.1(5) ? . . . 5_656
C(9) N(4) C(10) C(11) 174.4(3) ? . . . .
C(10) N(4) C(9) N(3) -1.1(5) ? . . . .
C(10) N(4) C(9) C(8) 176.7(3) ? . . . .
N(1) C(1) C(16) C(11) 0.6(3) ? . . 5_656 5_656
N(1) C(1) C(16) C(15) 178.5(3) ? . . 5_656 5_656
N(2) C(1) C(16) C(11) -175.9(3) ? . . 5_656 5_656
N(2) C(1) C(16) C(15) 2.0(5) ? . . 5_656 5_656
N(2) C(2) C(3) C(4) -1.1(5) ? . . . .
N(2) C(2) C(3) C(8) 178.8(3) ? . . . .
N(3) C(2) C(3) C(4) -179.8(3) ? . . . .
N(3) C(2) C(3) C(8) 0.2(3) ? . . . .
C(2) C(3) C(4) C(5) -178.8(3) ? . . . .
C(2) C(3) C(8) C(7) 179.0(3) ? . . . .
C(2) C(3) C(8) C(9) -0.5(3) ? . . . .
C(4) C(3) C(8) C(7) -1.0(5) ? . . . .
C(4) C(3) C(8) C(9) 179.5(3) ? . . . .
C(8) C(3) C(4) C(5) 1.2(4) ? . . . .
C(3) C(4) C(5) C(6) -0.7(5) ? . . . .
C(4) C(5) C(6) C(7) -0.0(5) ? . . . .
C(5) C(6) C(7) C(8) 0.3(5) ? . . . .
C(6) C(7) C(8) C(3) 0.2(4) ? . . . .
C(6) C(7) C(8) C(9) 179.6(3) ? . . . .
C(3) C(8) C(9) N(3) 0.6(3) ? . . . .
C(3) C(8) C(9) N(4) -177.5(3) ? . . . .
C(7) C(8) C(9) N(3) -178.8(3) ? . . . .
C(7) C(8) C(9) N(4) 3.1(5) ? . . . .
N(1) C(10) C(11) C(12) 177.0(3) ? 5_656 . . .
N(1) C(10) C(11) C(16) -0.0(2) ? 5_656 . . .
N(4) C(10) C(11) C(12) -1.7(5) ? . . . .
N(4) C(10) C(11) C(16) -178.7(3) ? . . . .
C(10) C(11) C(12) C(13) -176.7(3) ? . . . .
C(10) C(11) C(16) C(1) 0.4(3) ? . . . 5_656
C(10) C(11) C(16) C(15) 178.6(3) ? . . . .
C(12) C(11) C(16) C(1) -177.0(3) ? . . . 5_656
C(12) C(11) C(16) C(15) 1.2(5) ? . . . .
C(16) C(11) C(12) C(13) -0.0(4) ? . . . .
C(11) C(12) C(13) C(14) -0.6(5) ? . . . .
C(12) C(13) C(14) C(15) 0.1(4) ? . . . .
C(13) C(14) C(15) C(16) 1.0(5) ? . . . .
C(14) C(15) C(16) C(1) 176.0(3) ? . . . 5_656
C(14) C(15) C(16) C(11) -1.7(5) ? . . . .
P(1) C(17) C(18) C(19) 176.8(2) ? . . . .
P(1) C(17) C(22) C(21) -176.7(2) ? . . . .
C(18) C(17) C(22) C(21) -1.3(5) ? . . . .
C(22) C(17) C(18) C(19) 1.5(5) ? . . . .
C(17) C(18) C(19) C(20) -0.7(6) ? . . . .
C(18) C(19) C(20) C(21) -0.4(6) ? . . . .
C(19) C(20) C(21) C(22) 0.6(6) ? . . . .
C(20) C(21) C(22) C(17) 0.2(5) ? . . . .
