#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010314.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_7010314
loop_
_publ_author_name
'Mikami, Shinji'
'Sugiura, Ken-ichi'
'Maruta, Tatsuo'
'Maeda, Yonezo'
'Ohba, Masaaki'
'Usuki, Naoki'
'Ōkawa, Hisashi'
'Akutagawa, Tomoyuki'
'Nisihara, Sadafumi'
'Nakamura, Takayoshi'
'Iwasaki, Kentaro'
'Miyazaki, Nobuyuki'
'Hino, Shojun'
'Asato, Eiji'
'Miller, Joel S.'
'Sakata, Yoshiteru'
_publ_section_title
;
 Structure, optical and magnetic behaviour of
 meso-tetraphenylporphyrinatoiron(III) tetracyanoethenide,
 [FeIII(TPP)]+[TCNE]˙− †
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              448
_journal_paper_doi               10.1039/b007931f
_journal_year                    2001
_chemical_formula_sum            'C62 H38 Cl2 Fe N8'
_chemical_formula_weight         1021.79
_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'
_cell_angle_alpha                97.17(3)
_cell_angle_beta                 114.87(2)
_cell_angle_gamma                99.74(3)
_cell_formula_units_Z            1
_cell_length_a                   10.937(4)
_cell_length_b                   13.320(4)
_cell_length_c                   9.628(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225.7
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.0
_cell_volume                     1223.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0009
_diffrn_measured_fraction_theta_max 1.0009
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5923
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unstable
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.852
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5625
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          1.7503
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00093|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4545
_reflns_number_total             5625
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b007931f.txt
_cod_data_source_block           FeTPPTCNEPHCl
_cod_original_cell_volume        1223.8(8)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C62 H38 Cl2 Fe N8 '
_cod_database_code               7010314
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe(1) Fe 1.0000 0.0000 1.0000 0.0164(1) Uani 1.00 d S . .
Cl(1) Cl 0.9815(2) 0.7198(1) 0.6526(2) 0.0866(5) Uani 1.00 d . . .
N(1) N 0.9499(2) 0.1350(2) 0.9605(3) 0.0207(5) Uani 1.00 d . . .
N(2) N 1.2017(2) 0.0724(2) 1.1030(3) 0.0201(5) Uani 1.00 d . . .
N(3) N 0.9914(2) 0.0213(2) 1.1930(3) 0.0209(5) Uani 1.00 d . . .
N(4) N 0.7910(4) 0.1201(3) 1.4860(4) 0.0469(10) Uani 1.00 d . . .
C(1) C 0.8186(3) 0.1518(2) 0.8918(3) 0.0236(7) Uani 1.00 d . . .
C(2) C 0.8285(3) 0.2607(3) 0.8883(4) 0.0337(8) Uani 1.00 d . . .
C(3) C 0.9637(3) 0.3089(2) 0.9533(4) 0.0348(8) Uani 1.00 d . . .
C(4) C 1.0406(3) 0.2307(2) 0.9985(3) 0.0256(7) Uani 1.00 d . . .
C(5) C 1.1847(3) 0.2516(2) 1.0738(4) 0.0273(7) Uani 1.00 d . . .
C(6) C 1.2582(3) 0.1770(2) 1.1232(3) 0.0234(6) Uani 1.00 d . . .
C(7) C 1.4071(3) 0.1979(3) 1.1961(4) 0.0305(7) Uani 1.00 d . . .
C(8) C 1.4411(3) 0.1065(2) 1.2199(4) 0.0278(7) Uani 1.00 d . . .
C(9) C 1.3132(3) 0.0283(2) 1.1615(3) 0.0224(6) Uani 1.00 d . . .
C(10) C 1.3054(3) -0.0770(2) 1.1643(3) 0.0232(7) Uani 1.00 d . . .
C(11) C 1.2646(3) 0.3618(2) 1.1030(4) 0.0351(8) Uani 1.00 d . . .
C(12) C 1.3309(5) 0.4254(3) 1.2509(6) 0.055(1) Uani 1.00 d . . .
C(13) C 1.4015(5) 0.5287(4) 1.2750(7) 0.067(1) Uani 1.00 d . . .
C(14) C 1.4084(4) 0.5670(3) 1.1557(8) 0.067(1) Uani 1.00 d . . .
C(15) C 1.3432(6) 0.5053(4) 1.0067(8) 0.071(2) Uani 1.00 d . . .
C(16) C 1.2713(5) 0.4022(3) 0.9796(6) 0.054(1) Uani 1.00 d . . .
C(17) C 1.4383(3) -0.1114(2) 1.2290(3) 0.0246(7) Uani 1.00 d . . .
C(18) C 1.4926(3) -0.1326(3) 1.3780(4) 0.0330(8) Uani 1.00 d . . .
C(19) C 1.6164(4) -0.1649(3) 1.4361(4) 0.0379(9) Uani 1.00 d . . .
C(20) C 1.6850(3) -0.1766(3) 1.3457(4) 0.0348(8) Uani 1.00 d . . .
C(21) C 1.6324(4) -0.1547(3) 1.1991(4) 0.0383(9) Uani 1.00 d . . .
C(22) C 1.5093(3) -0.1226(3) 1.1400(4) 0.0336(8) Uani 1.00 d . . .
C(23) C 0.9618(3) 0.0254(2) 1.4433(3) 0.0212(6) Uani 1.00 d . . .
C(24) C 0.9777(3) 0.0245(2) 1.3054(3) 0.0208(6) Uani 1.00 d . . .
C(25) C 0.8663(3) 0.0785(2) 1.4650(3) 0.0280(7) Uani 1.00 d . . .
C(26) C 0.9037(6) 0.5886(4) 0.5855(7) 0.066(2) Uani 1.00 d . . .
C(27) C 0.7775(6) 0.5558(5) 0.4484(8) 0.075(2) Uani 1.00 d . . .
C(28) C 0.7135(7) 0.4484(5) 0.3975(8) 0.084(2) Uani 1.00 d . . .
C(29) C 0.7689(7) 0.3796(5) 0.4785(9) 0.092(2) Uani 1.00 d . . .
C(30) C 0.8964(7) 0.4129(5) 0.6082(8) 0.080(2) Uani 1.00 d . . .
C(31) C 0.9641(6) 0.5172(5) 0.6658(6) 0.068(2) Uani 1.00 d . . .
H(1) H 0.7529 0.2925 0.8475 0.0405 Uiso 1.00 calc . . .
H(2) H 1.0020 0.3810 0.9670 0.0418 Uiso 1.00 calc . . .
H(3) H 1.4701 0.2639 1.2228 0.0366 Uiso 1.00 calc . . .
H(4) H 1.5323 0.0961 1.2665 0.0333 Uiso 1.00 calc . . .
H(5) H 1.3286 0.3990 1.3372 0.0666 Uiso 1.00 calc . . .
H(6) H 1.4452 0.5723 1.3773 0.0800 Uiso 1.00 calc . . .
H(7) H 1.4584 0.6369 1.1740 0.0801 Uiso 1.00 calc . . .
H(8) H 1.3472 0.5330 0.9219 0.0851 Uiso 1.00 calc . . .
H(9) H 1.2269 0.3596 0.8766 0.0652 Uiso 1.00 calc . . .
H(10) H 1.4454 -0.1250 1.4406 0.0396 Uiso 1.00 calc . . .
H(11) H 1.6534 -0.1788 1.5383 0.0454 Uiso 1.00 calc . . .
H(12) H 1.7683 -0.1997 1.3848 0.0418 Uiso 1.00 calc . . .
H(13) H 1.6807 -0.1616 1.1376 0.0460 Uiso 1.00 calc . . .
H(14) H 1.4736 -0.1082 1.0380 0.0403 Uiso 1.00 calc . . .
H(15) H 0.7365 0.6045 0.3916 0.0900 Uiso 1.00 calc . . .
H(16) H 0.6289 0.4241 0.3033 0.1007 Uiso 1.00 calc . . .
H(17) H 0.7204 0.3081 0.4467 0.1106 Uiso 1.00 calc . . .
H(18) H 0.9390 0.3627 0.6596 0.0964 Uiso 1.00 calc . . .
H(19) H 1.0502 0.5394 0.7584 0.0821 Uiso 1.00 calc . . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Fe(1) N(1) 180.0 . 1_555 2_757 yes
N(1) Fe(1) N(2) 90.40(9) . 1_555 1_555 yes
N(1) Fe(1) N(2) 89.60(9) . 1_555 2_757 yes
N(1) Fe(1) N(3) 91.23(9) . 1_555 1_555 yes
N(1) Fe(1) N(3) 88.77(9) . 1_555 2_757 yes
N(1) Fe(1) N(2) 89.60(9) . 2_757 1_555 yes
N(1) Fe(1) N(2) 90.40(9) . 2_757 2_757 yes
N(1) Fe(1) N(3) 88.77(9) . 2_757 1_555 yes
N(1) Fe(1) N(3) 91.23(9) . 2_757 2_757 yes
N(2) Fe(1) N(2) 180.0 . 1_555 2_757 yes
N(2) Fe(1) N(3) 91.91(10) . 1_555 1_555 yes
N(2) Fe(1) N(3) 88.09(10) . 1_555 2_757 yes
N(2) Fe(1) N(3) 88.09(10) . 2_757 1_555 yes
N(2) Fe(1) N(3) 91.91(10) . 2_757 2_757 yes
N(3) Fe(1) N(3) 180.0000(1) . 1_555 2_757 yes
Fe(1) N(1) C(1) 127.4(2) . 1_555 1_555 yes
Fe(1) N(1) C(4) 126.8(2) . 1_555 1_555 yes
C(1) N(1) C(4) 105.8(2) . 1_555 1_555 yes
Fe(1) N(2) C(6) 126.7(2) . 1_555 1_555 yes
Fe(1) N(2) C(9) 127.6(2) . 1_555 1_555 yes
C(6) N(2) C(9) 105.6(2) . 1_555 1_555 yes
Fe(1) N(3) C(24) 173.3(2) . 1_555 1_555 yes
N(1) C(1) C(2) 109.7(3) . 1_555 1_555 yes
N(1) C(1) C(10) 126.0(3) . 1_555 2_757 yes
C(2) C(1) C(10) 124.2(3) . 1_555 2_757 yes
C(1) C(2) C(3) 107.3(3) . 1_555 1_555 yes
C(1) C(2) H(1) 126.3 . 1_555 1_555 no
C(3) C(2) H(1) 126.3 . 1_555 1_555 no
C(2) C(3) C(4) 107.2(3) . 1_555 1_555 yes
C(2) C(3) H(2) 126.4 . 1_555 1_555 no
C(4) C(3) H(2) 126.4 . 1_555 1_555 no
N(1) C(4) C(3) 109.8(3) . 1_555 1_555 yes
N(1) C(4) C(5) 126.0(3) . 1_555 1_555 yes
C(3) C(4) C(5) 124.1(3) . 1_555 1_555 yes
C(4) C(5) C(6) 124.0(3) . 1_555 1_555 yes
C(4) C(5) C(11) 117.4(3) . 1_555 1_555 yes
C(6) C(5) C(11) 118.6(3) . 1_555 1_555 yes
N(2) C(6) C(5) 126.1(3) . 1_555 1_555 yes
N(2) C(6) C(7) 109.9(2) . 1_555 1_555 yes
C(5) C(6) C(7) 123.9(3) . 1_555 1_555 yes
C(6) C(7) C(8) 107.3(3) . 1_555 1_555 yes
C(6) C(7) H(3) 126.3 . 1_555 1_555 no
C(8) C(7) H(3) 126.3 . 1_555 1_555 no
C(7) C(8) C(9) 107.0(3) . 1_555 1_555 yes
C(7) C(8) H(4) 126.5 . 1_555 1_555 no
C(9) C(8) H(4) 126.5 . 1_555 1_555 no
N(2) C(9) C(8) 110.1(3) . 1_555 1_555 yes
N(2) C(9) C(10) 125.8(3) . 1_555 1_555 yes
C(8) C(9) C(10) 124.1(3) . 1_555 1_555 yes
C(1) C(10) C(9) 123.6(3) . 2_757 1_555 yes
C(1) C(10) C(17) 118.2(3) . 2_757 1_555 yes
C(9) C(10) C(17) 118.3(3) . 1_555 1_555 yes
C(5) C(11) C(12) 121.3(4) . 1_555 1_555 yes
C(5) C(11) C(16) 120.2(3) . 1_555 1_555 yes
C(12) C(11) C(16) 118.5(4) . 1_555 1_555 yes
C(11) C(12) C(13) 120.4(5) . 1_555 1_555 yes
C(11) C(12) H(5) 119.8 . 1_555 1_555 no
C(13) C(12) H(5) 119.8 . 1_555 1_555 no
C(12) C(13) C(14) 120.8(5) . 1_555 1_555 yes
C(12) C(13) H(6) 119.6 . 1_555 1_555 no
C(14) C(13) H(6) 119.6 . 1_555 1_555 no
C(13) C(14) C(15) 120.1(4) . 1_555 1_555 yes
C(13) C(14) H(7) 120.0 . 1_555 1_555 no
C(15) C(14) H(7) 120.0 . 1_555 1_555 no
C(14) C(15) C(16) 120.1(5) . 1_555 1_555 yes
C(14) C(15) H(8) 119.9 . 1_555 1_555 no
C(16) C(15) H(8) 119.9 . 1_555 1_555 no
C(11) C(16) C(15) 120.1(5) . 1_555 1_555 yes
C(11) C(16) H(9) 120.0 . 1_555 1_555 no
C(15) C(16) H(9) 120.0 . 1_555 1_555 no
C(10) C(17) C(18) 121.0(3) . 1_555 1_555 yes
C(10) C(17) C(22) 120.1(3) . 1_555 1_555 yes
C(18) C(17) C(22) 118.9(3) . 1_555 1_555 yes
C(17) C(18) C(19) 120.2(3) . 1_555 1_555 yes
C(17) C(18) H(10) 119.9 . 1_555 1_555 no
C(19) C(18) H(10) 119.9 . 1_555 1_555 no
C(18) C(19) C(20) 120.3(3) . 1_555 1_555 yes
C(18) C(19) H(11) 119.9 . 1_555 1_555 no
C(20) C(19) H(11) 119.9 . 1_555 1_555 no
C(19) C(20) C(21) 119.7(3) . 1_555 1_555 yes
C(19) C(20) H(12) 120.1 . 1_555 1_555 no
C(21) C(20) H(12) 120.1 . 1_555 1_555 no
C(20) C(21) C(22) 120.6(3) . 1_555 1_555 yes
C(20) C(21) H(13) 119.7 . 1_555 1_555 no
C(22) C(21) H(13) 119.7 . 1_555 1_555 no
C(17) C(22) C(21) 120.4(3) . 1_555 1_555 yes
C(17) C(22) H(14) 119.8 . 1_555 1_555 no
C(21) C(22) H(14) 119.8 . 1_555 1_555 no
C(23) C(23) C(24) 120.5(3) . 2_758 1_555 yes
C(23) C(23) C(25) 120.6(3) . 2_758 1_555 yes
C(24) C(23) C(25) 118.9(2) . 1_555 1_555 yes
N(3) C(24) C(23) 178.2(3) . 1_555 1_555 yes
N(4) C(25) C(23) 178.2(3) . 1_555 1_555 yes
Cl(1) C(26) C(27) 118.6(4) . 1_555 1_555 yes
Cl(1) C(26) C(31) 120.6(5) . 1_555 1_555 yes
C(27) C(26) C(31) 120.8(5) . 1_555 1_555 yes
C(26) C(27) C(28) 117.8(5) . 1_555 1_555 yes
C(26) C(27) H(15) 121.1 . 1_555 1_555 no
C(28) C(27) H(15) 121.1 . 1_555 1_555 no
C(27) C(28) C(29) 121.5(6) . 1_555 1_555 yes
C(27) C(28) H(16) 119.2 . 1_555 1_555 no
C(29) C(28) H(16) 119.3 . 1_555 1_555 no
C(28) C(29) C(30) 119.6(6) . 1_555 1_555 yes
C(28) C(29) H(17) 120.2 . 1_555 1_555 no
C(30) C(29) H(17) 120.2 . 1_555 1_555 no
C(29) C(30) C(31) 121.8(5) . 1_555 1_555 yes
C(29) C(30) H(18) 119.1 . 1_555 1_555 no
C(31) C(30) H(18) 119.1 . 1_555 1_555 no
C(26) C(31) C(30) 118.3(5) . 1_555 1_555 yes
C(26) C(31) H(19) 120.8 . 1_555 1_555 no
C(30) C(31) H(19) 120.9 . 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe(1) N(1) 2.002(2) . . yes
Fe(1) N(1) 2.002(2) . 2_757 yes
Fe(1) N(2) 1.996(2) . . yes
Fe(1) N(2) 1.996(2) . 2_757 yes
Fe(1) N(3) 1.889(2) . . yes
Fe(1) N(3) 1.889(2) . 2_757 yes
Cl(1) C(26) 1.717(6) . . yes
N(1) C(1) 1.377(3) . . yes
N(1) C(4) 1.375(4) . . yes
N(2) C(6) 1.378(4) . . yes
N(2) C(9) 1.378(3) . . yes
N(3) C(24) 1.150(4) . . yes
N(4) C(25) 1.138(4) . . yes
C(1) C(2) 1.443(4) . . yes
C(1) C(10) 1.385(4) . 2_757 yes
C(2) C(3) 1.338(5) . . yes
C(2) H(1) 0.950 . . no
C(3) C(4) 1.442(4) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.389(4) . . yes
C(5) C(6) 1.388(4) . . yes
C(5) C(11) 1.501(4) . . yes
C(6) C(7) 1.434(4) . . yes
C(7) C(8) 1.350(4) . . yes
C(7) H(3) 0.950 . . no
C(8) C(9) 1.434(4) . . yes
C(8) H(4) 0.950 . . no
C(9) C(10) 1.394(4) . . yes
C(10) C(17) 1.498(4) . . yes
C(11) C(12) 1.376(6) . . yes
C(11) C(16) 1.388(6) . . yes
C(12) C(13) 1.398(6) . . yes
C(12) H(5) 0.950 . . no
C(13) C(14) 1.339(8) . . yes
C(13) H(6) 0.950 . . no
C(14) C(15) 1.375(9) . . yes
C(14) H(7) 0.950 . . no
C(15) C(16) 1.395(6) . . yes
C(15) H(8) 0.950 . . no
C(16) H(9) 0.950 . . no
C(17) C(18) 1.391(4) . . yes
C(17) C(22) 1.389(4) . . yes
C(18) C(19) 1.397(4) . . yes
C(18) H(10) 0.950 . . no
C(19) C(20) 1.378(5) . . yes
C(19) H(11) 0.950 . . no
C(20) C(21) 1.373(5) . . yes
C(20) H(12) 0.950 . . no
C(21) C(22) 1.390(4) . . yes
C(21) H(13) 0.950 . . no
C(22) H(14) 0.950 . . no
C(23) C(23) 1.398(5) . 2_758 yes
C(23) C(24) 1.409(4) . . yes
C(23) C(25) 1.426(4) . . yes
C(26) C(27) 1.399(8) . . yes
C(26) C(31) 1.380(7) . . yes
C(27) C(28) 1.406(8) . . yes
C(27) H(15) 0.950 . . no
C(28) C(29) 1.335(9) . . yes
C(28) H(16) 0.950 . . no
C(29) C(30) 1.375(9) . . yes
C(29) H(17) 0.950 . . no
C(30) C(31) 1.378(9) . . yes
C(30) H(18) 0.950 . . no
C(31) H(19) 0.950 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) C(24) 3.309(3) . 2_767 ?
Cl(1) C(4) 3.459(3) . 2_767 ?
Cl(1) C(25) 3.479(3) . 2_767 ?
Cl(1) N(3) 3.492(3) . 2_767 ?
N(4) C(29) 3.513(7) . 1_556 ?
N(4) C(8) 3.556(4) . 1_455 ?
C(3) C(30) 3.597(7) . . ?
C(8) C(18) 3.584(4) . 2_858 ?
C(12) C(26) 3.522(7) . 2_767 ?
C(12) C(27) 3.557(9) . 2_767 ?
C(13) C(28) 3.514(8) . 1_656 ?
C(15) C(15) 3.51(1) . 2_867 ?
C(20) C(23) 3.392(4) . 1_655 ?
C(20) C(25) 3.410(5) . 1_655 ?
C(20) C(23) 3.585(4) . 2_858 ?
C(21) C(25) 3.545(5) . 1_655 ?
C(21) C(23) 3.578(5) . 1_655 ?
C(26) C(30) 3.420(9) . 2_766 ?
C(26) C(31) 3.565(8) . 2_766 ?
C(31) C(31) 3.59(1) . 2_766 ?
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
Fe(1) N(1) C(1) C(2) 178.9(2) 1_555 1_555 1_555 1_555 yes
Fe(1) N(1) C(1) C(10) -0.3(4) 1_555 1_555 1_555 2_757 yes
Fe(1) N(1) C(4) C(3) -178.9(2) 1_555 1_555 1_555 1_555 yes
Fe(1) N(1) C(4) C(5) -0.9(4) 1_555 1_555 1_555 1_555 yes
Fe(1) N(1) C(1) C(2) -178.9(2) 1_555 2_757 2_757 2_757 yes
Fe(1) N(1) C(1) C(10) 0.3(4) 1_555 2_757 2_757 1_555 yes
Fe(1) N(1) C(4) C(3) 178.9(2) 1_555 2_757 2_757 2_757 yes
Fe(1) N(1) C(4) C(5) 0.9(4) 1_555 2_757 2_757 2_757 yes
Fe(1) N(2) C(6) C(5) -0.7(4) 1_555 1_555 1_555 1_555 yes
Fe(1) N(2) C(6) C(7) -177.4(2) 1_555 1_555 1_555 1_555 yes
Fe(1) N(2) C(9) C(8) 177.5(2) 1_555 1_555 1_555 1_555 yes
Fe(1) N(2) C(9) C(10) -2.3(4) 1_555 1_555 1_555 1_555 yes
Fe(1) N(2) C(6) C(5) 0.7(4) 1_555 2_757 2_757 2_757 yes
Fe(1) N(2) C(6) C(7) 177.4(2) 1_555 2_757 2_757 2_757 yes
Fe(1) N(2) C(9) C(8) -177.5(2) 1_555 2_757 2_757 2_757 yes
Fe(1) N(2) C(9) C(10) 2.3(4) 1_555 2_757 2_757 2_757 yes
Fe(1) N(3) C(24) C(23) 47(10) 1_555 1_555 1_555 1_555 yes
Fe(1) N(3) C(24) C(23) -47(10) 1_555 2_757 2_757 2_757 yes
Cl(1) C(26) C(27) C(28) -178.4(5) 1_555 1_555 1_555 1_555 yes
Cl(1) C(26) C(31) C(30) 179.1(5) 1_555 1_555 1_555 1_555 yes
N(1) Fe(1) N(2) C(6) -0.5(2) 1_555 1_555 1_555 1_555 yes
N(1) Fe(1) N(2) C(9) -177.0(2) 1_555 1_555 1_555 1_555 yes
N(1) Fe(1) N(2) C(6) -179.5(2) 1_555 1_555 2_757 2_757 yes
N(1) Fe(1) N(2) C(9) -3.0(2) 1_555 1_555 2_757 2_757 yes
N(1) Fe(1) N(3) C(24) 128(1) 1_555 1_555 1_555 1_555 yes
N(1) Fe(1) N(3) C(24) 51(1) 1_555 1_555 2_757 2_757 yes
N(1) C(1) C(2) C(3) 0.3(4) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(10) C(9) -1.6(5) 1_555 1_555 2_757 2_757 yes
N(1) C(1) C(10) C(17) 177.3(3) 1_555 1_555 2_757 2_757 yes
N(1) C(4) C(3) C(2) -0.2(4) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) C(6) -0.6(5) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) C(11) 179.4(3) 1_555 1_555 1_555 1_555 yes
N(2) Fe(1) N(1) C(1) -177.9(2) 1_555 1_555 1_555 1_555 yes
N(2) Fe(1) N(1) C(4) 1.2(2) 1_555 1_555 1_555 1_555 yes
N(2) Fe(1) N(1) C(1) -2.1(2) 1_555 1_555 2_757 2_757 yes
N(2) Fe(1) N(1) C(4) 178.8(2) 1_555 1_555 2_757 2_757 yes
N(2) Fe(1) N(3) C(24) -140(1) 1_555 1_555 1_555 1_555 yes
N(2) Fe(1) N(3) C(24) -39(1) 1_555 1_555 2_757 2_757 yes
N(2) C(6) C(5) C(4) 1.5(5) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(5) C(11) -178.6(3) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(7) C(8) 0.1(4) 1_555 1_555 1_555 1_555 yes
N(2) C(9) C(8) C(7) -0.3(3) 1_555 1_555 1_555 1_555 yes
N(2) C(9) C(10) C(1) -0.6(5) 1_555 1_555 1_555 2_757 yes
N(2) C(9) C(10) C(17) 178.4(2) 1_555 1_555 1_555 1_555 yes
N(3) Fe(1) N(1) C(1) -86.0(2) 1_555 1_555 1_555 1_555 yes
N(3) Fe(1) N(1) C(4) 93.1(2) 1_555 1_555 1_555 1_555 yes
N(3) Fe(1) N(1) C(1) -94.0(2) 1_555 1_555 2_757 2_757 yes
N(3) Fe(1) N(1) C(4) 86.9(2) 1_555 1_555 2_757 2_757 yes
N(3) Fe(1) N(2) C(6) -91.7(2) 1_555 1_555 1_555 1_555 yes
N(3) Fe(1) N(2) C(9) 91.8(2) 1_555 1_555 1_555 1_555 yes
N(3) Fe(1) N(2) C(6) -88.3(2) 1_555 1_555 2_757 2_757 yes
N(3) Fe(1) N(2) C(9) 88.2(2) 1_555 1_555 2_757 2_757 yes
N(3) C(24) C(23) C(23) 31(9) 1_555 1_555 1_555 2_758 yes
N(3) C(24) C(23) C(25) -148(9) 1_555 1_555 1_555 1_555 yes
N(4) C(25) C(23) C(23) 0(12) 1_555 1_555 1_555 2_758 yes
N(4) C(25) C(23) C(24) 178(11) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(4) C(3) 0.3(3) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(4) C(5) 178.4(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -0.1(4) 1_555 1_555 1_555 1_555 yes
C(1) C(10) C(9) C(8) -179.7(3) 1_555 2_757 2_757 2_757 yes
C(1) C(10) C(17) C(18) 77.4(4) 1_555 2_757 2_757 2_757 yes
C(1) C(10) C(17) C(22) -102.6(4) 1_555 2_757 2_757 2_757 yes
C(2) C(1) N(1) C(4) -0.4(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(10) C(9) 179.3(3) 1_555 1_555 2_757 2_757 yes
C(2) C(1) C(10) C(17) -1.7(4) 1_555 1_555 2_757 2_757 yes
C(2) C(3) C(4) C(5) -178.2(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(10) 179.5(3) 1_555 1_555 1_555 2_757 yes
C(3) C(4) C(5) C(6) 177.1(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(11) -2.8(5) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(1) C(10) -179.6(3) 1_555 1_555 1_555 2_757 yes
C(4) C(5) C(6) C(7) 177.8(3) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(11) C(12) 106.1(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(11) C(16) -73.0(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) N(2) C(9) 176.4(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -176.7(3) 1_555 1_555 1_555 1_555 yes
C(5) C(11) C(12) C(13) -178.3(4) 1_555 1_555 1_555 1_555 yes
C(5) C(11) C(16) C(15) 178.7(4) 1_555 1_555 1_555 1_555 yes
C(6) N(2) C(9) C(8) 0.4(3) 1_555 1_555 1_555 1_555 yes
C(6) N(2) C(9) C(10) -179.4(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(11) C(12) -73.8(4) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(11) C(16) 107.1(4) 1_555 1_555 1_555 1_555 yes
C(6) C(7) C(8) C(9) 0.1(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) N(2) C(9) -0.3(3) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(11) -2.3(5) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 179.5(3) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(17) -1.4(4) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(17) C(18) 103.6(3) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(17) C(22) -76.4(4) 1_555 1_555 1_555 1_555 yes
C(10) C(17) C(18) C(19) 179.8(3) 1_555 1_555 1_555 1_555 yes
C(10) C(17) C(22) C(21) -179.8(3) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) -1.3(8) 1_555 1_555 1_555 1_555 yes
C(11) C(16) C(15) C(14) 0.4(7) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(16) C(15) -0.4(6) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 1.3(8) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(11) C(16) 0.8(6) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -0.9(8) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) -0.4(5) 1_555 1_555 1_555 1_555 yes
C(17) C(22) C(21) C(20) 0.5(6) 1_555 1_555 1_555 1_555 yes
C(18) C(17) C(22) C(21) 0.2(5) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) 1.1(5) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(17) C(22) -0.2(5) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) -1.1(5) 1_555 1_555 1_555 1_555 yes
C(24) C(23) C(23) C(24) 180.0 1_555 1_555 2_758 2_758 yes
C(24) C(23) C(23) C(25) 0.2(6) 1_555 1_555 2_758 2_758 yes
C(25) C(23) C(23) C(25) 180.0 1_555 1_555 2_758 2_758 yes
C(26) C(27) C(28) C(29) 1(1) 1_555 1_555 1_555 1_555 yes
C(26) C(31) C(30) C(29) -2(1) 1_555 1_555 1_555 1_555 yes
C(27) C(26) C(31) C(30) -0.6(9) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -4(1) 1_555 1_555 1_555 1_555 yes
C(28) C(27) C(26) C(31) 1.3(9) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(31) 5(1) 1_555 1_555 1_555 1_555 yes
