#------------------------------------------------------------------------------
#$Date: 2021-07-08 11:17:40 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564043.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_1564043
loop_
_publ_author_name
'Chatterjee, Arnab'
'Kaur, Gurpreet'
'Joshi, Mayank'
'Choudhury, Angshuman Roy'
'Ghosh, Rajarshi'
_publ_section_title
;
 pH dependent catecholase activity of Fe(II) complexes of type [Fe(L)]X2
 [L = N-(phenyl-pyridin-2-yl-methylene)-ethane-1,2-diamine;
 X = ClO4− (1), PF6− (2)]: Role of counter
 anion on turnover number
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119933
_journal_paper_doi               10.1016/j.ica.2020.119933
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C28 H30 Fe N6, 2(F6 P)'
_chemical_formula_sum            'C28 H30 F12 Fe N6 P2'
_chemical_formula_weight         796.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                66.204(2)
_cell_angle_beta                 75.134(2)
_cell_angle_gamma                70.645(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8627(2)
_cell_length_b                   12.6978(2)
_cell_length_c                   12.9813(3)
_cell_measurement_reflns_used    8230
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.9880
_cell_measurement_theta_min      2.8790
_cell_volume                     1670.85(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30    6.00    --   29.89  54.00 120.00  624
  2  ω    -69.00 118.20   0.30    6.00    --   29.89  54.00-150.00  624
  3  ω    -69.00 118.20   0.30    6.00    --   29.89  54.00-150.00  624
  4  ω    -69.00 118.20   0.30    6.00    --   29.89  54.00   0.00  624
  5  ω    -69.00 100.20   0.30    6.00    --   29.89  54.00  30.00  564
  6  ω    -69.00 118.20   0.30    6.00    --   29.89  54.00 -60.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0617787000
_diffrn_orient_matrix_UB_12      -0.0032572000
_diffrn_orient_matrix_UB_13      -0.0041644000
_diffrn_orient_matrix_UB_21      -0.0051119000
_diffrn_orient_matrix_UB_22      -0.0214032000
_diffrn_orient_matrix_UB_23      0.0601793000
_diffrn_orient_matrix_UB_31      0.0160168000
_diffrn_orient_matrix_UB_32      -0.0593597000
_diffrn_orient_matrix_UB_33      0.0009562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1214P)²+0.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7050
_reflns_number_total             9761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Fe-en-PF6IISERM.cif
_cod_data_source_block           en-fe-pf6-rt
_cod_database_code               1564043
_chemical_oxdiff_formula         'C20 H14 N6 P2 F12 Fe1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C13(H13A,H13B), C14(H14A,H14B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C18(H18), C17(H17), C4(H4), C16(H16), C22(H22), C23(H23),
 C26(H26), C3(H3), C24(H24), C12(H12), C2(H2), C8(H8), C10(H10), C9(H9),
 C25(H25), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.781
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32003(3) 0.74819(3) 0.26133(3) 0.04585(14) Uani 1 1 d . . . . .
P1 P 0.65368(9) 0.35635(8) 0.23183(8) 0.0686(2) Uani 1 1 d . . . . .
P2 P 0.25672(9) 1.14913(8) -0.10976(8) 0.0686(2) Uani 1 1 d . . . . .
N1 N 0.1726(2) 0.87967(19) 0.2402(2) 0.0498(5) Uani 1 1 d . . . . .
N2 N 0.34828(19) 0.83451(19) 0.33778(19) 0.0459(4) Uani 1 1 d . . . . .
N4 N 0.2378(2) 0.6390(2) 0.39074(19) 0.0502(5) Uani 1 1 d . . . . .
N5 N 0.2919(2) 0.66228(19) 0.18439(19) 0.0483(5) Uani 1 1 d . . . . .
F6 F 0.5772(2) 0.4555(2) 0.1378(2) 0.1031(8) Uani 1 1 d . . . . .
F4 F 0.7669(2) 0.3412(3) 0.1389(2) 0.1048(8) Uani 1 1 d . . . . .
F7 F 0.2248(2) 1.0247(2) -0.0587(3) 0.1018(9) Uani 1 1 d . . . . .
N6 N 0.4009(2) 0.8327(2) 0.1057(2) 0.0552(5) Uani 1 1 d . . . . .
H6A H 0.3513 0.9025 0.0726 0.066 Uiso 1 1 calc R . . . .
H6B H 0.4675 0.8461 0.1120 0.066 Uiso 1 1 calc R . . . .
N3 N 0.4816(2) 0.6391(2) 0.3044(2) 0.0571(6) Uani 1 1 d . . . . .
F2 F 0.5333(3) 0.3728(2) 0.3249(2) 0.1024(8) Uani 1 1 d . . . . .
F11 F 0.2885(4) 1.1197(3) 0.0126(3) 0.1309(12) Uani 1 1 d . . . . .
C5 C 0.1676(2) 0.9636(2) 0.2832(2) 0.0505(5) Uani 1 1 d . . . . .
F10 F 0.3959(3) 1.0801(3) -0.1355(3) 0.1271(11) Uani 1 1 d . . . . .
C21 C 0.2048(3) 0.5060(2) 0.1929(2) 0.0509(6) Uani 1 1 d . . . . .
F1 F 0.6899(3) 0.4564(3) 0.2499(4) 0.1277(12) Uani 1 1 d . . . . .
F3 F 0.6146(4) 0.2584(3) 0.2148(3) 0.1309(12) Uani 1 1 d . . . . .
C6 C 0.2714(2) 0.9335(2) 0.3411(2) 0.0485(5) Uani 1 1 d . . . . .
C20 C 0.2412(2) 0.5759(2) 0.2411(2) 0.0501(5) Uani 1 1 d . . . . .
C19 C 0.2130(2) 0.5567(2) 0.3627(2) 0.0500(5) Uani 1 1 d . . . . .
C13 C 0.4599(3) 0.7854(2) 0.3894(3) 0.0543(6) Uani 1 1 d . . . . .
H13A H 0.4451 0.7970 0.4616 0.065 Uiso 1 1 calc R . . . .
H13B H 0.5217 0.8244 0.3396 0.065 Uiso 1 1 calc R . . . .
C1 C 0.0802(3) 0.8981(3) 0.1873(3) 0.0606(7) Uani 1 1 d . . . . .
H1 H 0.0811 0.8409 0.1594 0.073 Uiso 1 1 calc R . . . .
F5 F 0.7253(4) 0.2573(3) 0.3304(3) 0.1581(18) Uani 1 1 d . . . . .
C7 C 0.2847(3) 1.0105(2) 0.3961(3) 0.0551(6) Uani 1 1 d . . . . .
C14 C 0.4995(3) 0.6541(3) 0.4068(3) 0.0592(7) Uani 1 1 d . . . . .
H14A H 0.5839 0.6225 0.4173 0.071 Uiso 1 1 calc R . . . .
H14B H 0.4522 0.6113 0.4741 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2091(3) 0.6319(3) 0.5000(3) 0.0602(7) Uani 1 1 d . . . . .
H15 H 0.2215 0.6895 0.5198 0.072 Uiso 1 1 calc R . . . .
C18 C 0.1656(3) 0.4653(3) 0.4441(3) 0.0601(7) Uani 1 1 d . . . . .
H18 H 0.1506 0.4096 0.4233 0.072 Uiso 1 1 calc R . . . .
C17 C 0.1409(3) 0.4577(4) 0.5560(3) 0.0717(9) Uani 1 1 d . . . . .
H17 H 0.1104 0.3961 0.6120 0.086 Uiso 1 1 calc R . . . .
F8 F 0.1267(3) 1.2121(3) -0.0745(4) 0.1681(18) Uani 1 1 d . . . . .
C4 C 0.0737(3) 1.0664(3) 0.2695(3) 0.0658(8) Uani 1 1 d . . . . .
H4 H 0.0729 1.1231 0.2981 0.079 Uiso 1 1 calc R . . . .
C27 C 0.3285(3) 0.7005(3) 0.0603(2) 0.0631(7) Uani 1 1 d . . . . .
H27A H 0.2618 0.7582 0.0213 0.076 Uiso 1 1 calc R . . . .
H27B H 0.3542 0.6328 0.0351 0.076 Uiso 1 1 calc R . . . .
F12 F 0.2284(5) 1.1730(4) -0.2274(3) 0.1691(18) Uani 1 1 d . . . . .
F9 F 0.2982(4) 1.2673(3) -0.1568(4) 0.1645(17) Uani 1 1 d . . . . .
C16 C 0.1619(3) 0.5423(4) 0.5839(3) 0.0719(9) Uani 1 1 d . . . . .
H16 H 0.1444 0.5392 0.6590 0.086 Uiso 1 1 calc R . . . .
C22 C 0.0875(3) 0.5395(3) 0.1720(3) 0.0714(9) Uani 1 1 d . . . . .
H22 H 0.0344 0.6074 0.1843 0.086 Uiso 1 1 calc R . . . .
C28 C 0.4320(3) 0.7557(3) 0.0357(3) 0.0650(7) Uani 1 1 d . . . . .
H28A H 0.5057 0.6938 0.0549 0.078 Uiso 1 1 calc R . . . .
H28B H 0.4447 0.8029 -0.0444 0.078 Uiso 1 1 calc R . . . .
C23 C 0.0477(4) 0.4730(4) 0.1328(4) 0.0826(11) Uani 1 1 d . . . . .
H23 H -0.0319 0.4955 0.1201 0.099 Uiso 1 1 calc R . . . .
C26 C 0.2831(4) 0.4059(3) 0.1730(4) 0.0801(11) Uani 1 1 d . . . . .
H26 H 0.3626 0.3825 0.1865 0.096 Uiso 1 1 calc R . . . .
C3 C -0.0183(3) 1.0837(3) 0.2133(4) 0.0794(10) Uani 1 1 d . . . . .
H3 H -0.0816 1.1523 0.2027 0.095 Uiso 1 1 calc R . . . .
C24 C 0.1264(4) 0.3740(3) 0.1128(3) 0.0803(10) Uani 1 1 d . . . . .
H24 H 0.1002 0.3298 0.0858 0.096 Uiso 1 1 calc R . . . .
C12 C 0.3796(4) 1.0616(3) 0.3586(3) 0.0725(9) Uani 1 1 d . . . . .
H12 H 0.4350 1.0502 0.2964 0.087 Uiso 1 1 calc R . . . .
C2 C -0.0147(3) 0.9971(3) 0.1728(3) 0.0747(9) Uani 1 1 d . . . . .
H2 H -0.0767 1.0063 0.1358 0.090 Uiso 1 1 calc R . . . .
C8 C 0.2020(4) 1.0292(4) 0.4882(4) 0.0808(10) Uani 1 1 d . . . . .
H8 H 0.1370 0.9952 0.5147 0.097 Uiso 1 1 calc R . . . .
C10 C 0.3115(5) 1.1484(3) 0.5028(4) 0.0892(13) Uani 1 1 d . . . . .
H10 H 0.3203 1.1951 0.5386 0.107 Uiso 1 1 calc R . . . .
C9 C 0.2165(5) 1.0989(4) 0.5409(4) 0.0990(14) Uani 1 1 d . . . . .
H9 H 0.1609 1.1116 0.6026 0.119 Uiso 1 1 calc R . . . .
C25 C 0.2434(4) 0.3400(4) 0.1325(5) 0.0941(14) Uani 1 1 d . . . . .
H25 H 0.2965 0.2727 0.1189 0.113 Uiso 1 1 calc R . . . .
C11 C 0.3942(5) 1.1306(4) 0.4125(4) 0.0906(13) Uani 1 1 d . . . . .
H11 H 0.4596 1.1641 0.3872 0.109 Uiso 1 1 calc R . . . .
H3A H 0.531(3) 0.660(3) 0.242(3) 0.061(10) Uiso 1 1 d . . . . .
H3B H 0.492(4) 0.566(4) 0.313(3) 0.075(11) Uiso 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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
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 Fe1 N4 93.04(10) . .
N1 Fe1 N6 90.92(10) . .
N1 Fe1 N3 163.93(10) . .
N2 Fe1 N1 80.71(9) . .
N2 Fe1 N4 99.31(9) . .
N2 Fe1 N5 179.80(10) . .
N2 Fe1 N6 96.48(10) . .
N2 Fe1 N3 83.23(10) . .
N4 Fe1 N6 164.15(10) . .
N4 Fe1 N3 90.14(11) . .
N5 Fe1 N1 99.22(9) . .
N5 Fe1 N4 80.88(9) . .
N5 Fe1 N6 83.33(10) . .
N5 Fe1 N3 96.83(10) . .
N3 Fe1 N6 90.28(11) . .
F6 P1 F4 90.61(15) . .
F6 P1 F2 87.74(15) . .
F6 P1 F1 89.43(18) . .
F6 P1 F5 177.4(2) . .
F4 P1 F2 177.96(16) . .
F4 P1 F1 92.31(18) . .
F4 P1 F5 91.95(19) . .
F1 P1 F2 88.87(17) . .
F3 P1 F6 89.9(2) . .
F3 P1 F4 88.84(18) . .
F3 P1 F2 89.95(17) . .
F3 P1 F1 178.68(19) . .
F3 P1 F5 90.0(2) . .
F5 P1 F2 89.70(19) . .
F5 P1 F1 90.6(2) . .
F7 P2 F11 86.67(17) . .
F7 P2 F10 88.29(17) . .
F11 P2 F10 84.8(2) . .
F8 P2 F7 91.3(2) . .
F8 P2 F11 90.1(2) . .
F8 P2 F10 174.8(2) . .
F8 P2 F12 91.3(3) . .
F8 P2 F9 92.3(2) . .
F12 P2 F7 91.9(2) . .
F12 P2 F11 178.0(2) . .
F12 P2 F10 93.8(3) . .
F12 P2 F9 90.8(3) . .
F9 P2 F7 175.5(2) . .
F9 P2 F11 90.5(2) . .
F9 P2 F10 87.9(2) . .
C5 N1 Fe1 113.99(17) . .
C1 N1 Fe1 128.6(2) . .
C1 N1 C5 117.4(2) . .
C6 N2 Fe1 119.72(18) . .
C6 N2 C13 123.0(2) . .
C13 N2 Fe1 117.31(17) . .
C19 N4 Fe1 113.07(18) . .
C15 N4 Fe1 129.2(2) . .
C15 N4 C19 117.7(3) . .
C20 N5 Fe1 119.65(18) . .
C20 N5 C27 123.4(2) . .
C27 N5 Fe1 116.93(18) . .
Fe1 N6 H6A 110.0 . .
Fe1 N6 H6B 110.0 . .
H6A N6 H6B 108.4 . .
C28 N6 Fe1 108.32(18) . .
C28 N6 H6A 110.0 . .
C28 N6 H6B 110.0 . .
Fe1 N3 H3A 103(2) . .
Fe1 N3 H3B 115(3) . .
C14 N3 Fe1 107.29(18) . .
C14 N3 H3A 118(2) . .
C14 N3 H3B 113(3) . .
H3A N3 H3B 100(3) . .
N1 C5 C6 112.9(2) . .
N1 C5 C4 121.8(3) . .
C4 C5 C6 125.3(3) . .
C22 C21 C20 118.8(3) . .
C22 C21 C26 119.1(3) . .
C26 C21 C20 122.1(3) . .
N2 C6 C5 112.6(2) . .
N2 C6 C7 124.8(2) . .
C5 C6 C7 122.6(2) . .
N5 C20 C21 126.3(2) . .
N5 C20 C19 112.6(2) . .
C19 C20 C21 121.0(2) . .
N4 C19 C20 113.5(2) . .
N4 C19 C18 121.8(3) . .
C18 C19 C20 124.7(2) . .
N2 C13 H13A 110.4 . .
N2 C13 H13B 110.4 . .
N2 C13 C14 106.6(2) . .
H13A C13 H13B 108.6 . .
C14 C13 H13A 110.4 . .
C14 C13 H13B 110.4 . .
N1 C1 H1 118.5 . .
N1 C1 C2 122.9(3) . .
C2 C1 H1 118.5 . .
C12 C7 C6 120.9(3) . .
C12 C7 C8 119.0(3) . .
C8 C7 C6 120.1(3) . .
N3 C14 C13 108.3(2) . .
N3 C14 H14A 110.0 . .
N3 C14 H14B 110.0 . .
C13 C14 H14A 110.0 . .
C13 C14 H14B 110.0 . .
H14A C14 H14B 108.4 . .
N4 C15 H15 118.8 . .
N4 C15 C16 122.4(3) . .
C16 C15 H15 118.8 . .
C19 C18 H18 120.4 . .
C17 C18 C19 119.3(3) . .
C17 C18 H18 120.4 . .
C18 C17 H17 120.4 . .
C16 C17 C18 119.1(3) . .
C16 C17 H17 120.4 . .
C5 C4 H4 120.3 . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
N5 C27 H27A 110.5 . .
N5 C27 H27B 110.5 . .
N5 C27 C28 106.3(2) . .
H27A C27 H27B 108.7 . .
C28 C27 H27A 110.5 . .
C28 C27 H27B 110.5 . .
C15 C16 H16 120.2 . .
C17 C16 C15 119.6(3) . .
C17 C16 H16 120.2 . .
C21 C22 H22 119.6 . .
C21 C22 C23 120.7(3) . .
C23 C22 H22 119.6 . .
N6 C28 C27 108.2(3) . .
N6 C28 H28A 110.1 . .
N6 C28 H28B 110.1 . .
C27 C28 H28A 110.1 . .
C27 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
C22 C23 H23 120.1 . .
C24 C23 C22 119.7(4) . .
C24 C23 H23 120.1 . .
C21 C26 H26 119.9 . .
C21 C26 C25 120.1(3) . .
C25 C26 H26 119.9 . .
C4 C3 H3 120.6 . .
C4 C3 C2 118.7(3) . .
C2 C3 H3 120.6 . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24 119.9 . .
C7 C12 H12 119.6 . .
C7 C12 C11 120.9(4) . .
C11 C12 H12 119.6 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.9(4) . .
C9 C8 H8 120.1 . .
C9 C10 H10 119.6 . .
C9 C10 C11 120.7(3) . .
C11 C10 H10 119.6 . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C26 C25 H25 120.0 . .
C24 C25 C26 120.1(4) . .
C24 C25 H25 120.0 . .
C12 C11 H11 120.4 . .
C10 C11 C12 119.3(4) . .
C10 C11 H11 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.965(2) .
Fe1 N2 1.895(2) .
Fe1 N4 1.967(2) .
Fe1 N5 1.895(2) .
Fe1 N6 2.023(2) .
Fe1 N3 2.018(3) .
P1 F6 1.571(2) .
P1 F4 1.575(3) .
P1 F2 1.632(3) .
P1 F1 1.584(3) .
P1 F3 1.571(3) .
P1 F5 1.579(3) .
P2 F7 1.582(2) .
P2 F11 1.594(3) .
P2 F10 1.613(3) .
P2 F8 1.531(3) .
P2 F12 1.535(3) .
P2 F9 1.569(3) .
N1 C5 1.368(3) .
N1 C1 1.347(3) .
N2 C6 1.295(3) .
N2 C13 1.471(3) .
N4 C19 1.371(3) .
N4 C15 1.343(4) .
N5 C20 1.290(4) .
N5 C27 1.473(3) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 C28 1.490(4) .
N3 C14 1.492(4) .
N3 H3A 0.87(4) .
N3 H3B 0.86(4) .
C5 C6 1.469(4) .
C5 C4 1.388(4) .
C21 C20 1.486(3) .
C21 C22 1.377(4) .
C21 C26 1.380(4) .
C6 C7 1.488(3) .
C20 C19 1.461(4) .
C19 C18 1.385(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.510(4) .
C1 H1 0.9300 .
C1 C2 1.365(5) .
C7 C12 1.369(4) .
C7 C8 1.387(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9300 .
C15 C16 1.380(5) .
C18 H18 0.9300 .
C18 C17 1.376(5) .
C17 H17 0.9300 .
C17 C16 1.373(5) .
C4 H4 0.9300 .
C4 C3 1.375(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.514(5) .
C16 H16 0.9300 .
C22 H22 0.9300 .
C22 C23 1.390(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C23 H23 0.9300 .
C23 C24 1.370(6) .
C26 H26 0.9300 .
C26 C25 1.394(5) .
C3 H3 0.9300 .
C3 C2 1.382(6) .
C24 H24 0.9300 .
C24 C25 1.369(6) .
C12 H12 0.9300 .
C12 C11 1.395(5) .
C2 H2 0.9300 .
C8 H8 0.9300 .
C8 C9 1.389(5) .
C10 H10 0.9300 .
C10 C9 1.358(7) .
C10 C11 1.366(7) .
C9 H9 0.9300 .
C25 H25 0.9300 .
C11 H11 0.9300 .
