#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:35:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128485.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_7128485
loop_
_publ_author_name
'Dierks, Philipp'
'Kruse, Ayla'
'Bokareva, Olga S.'
'Al-Marri, Mohammed J'
'Kalmbach, Jens'
'Baltrun, Marc'
'Neuba, Adam'
'Schoch, Roland'
'Hohloch, Stephan'
'Heinze, Katja'
'Seitz, Michael'
'Kühn, Oliver'
'Lochbrunner, Stefan'
'Bauer, Matthias'
_publ_section_title
;
 Distinct photodynamics of κ-N and κ-C pseudoisomeric iron(II)
 complexes.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6640
_journal_page_last               6643
_journal_paper_doi               10.1039/d1cc01716k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C26 H30 Fe N14, 2(P F6), 1[C H2 Cl2]'
_chemical_formula_sum            'C27 H32 Cl2 F12 Fe N14 P2'
_chemical_formula_weight         969.35
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.055(2)
_cell_angle_beta                 103.119(2)
_cell_angle_gamma                111.670(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6525(6)
_cell_length_b                   13.4838(7)
_cell_length_c                   13.7533(7)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.483
_cell_measurement_theta_min      2.773
_cell_volume                     1938.61(18)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    SHELX
_computing_publication_material  'SHELXTL, ShelXle, Olex2 and local programs'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '7.4 pixel/mm\^A^2^'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method
'φ and ω scans (data collection strategy APEX 3)'
_diffrn_radiation_monochromator  'Incoatec multilayer Montel optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            273411
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.575
_diffrn_reflns_theta_min         1.947
_diffrn_source                   \^A?-source
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 ' 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
 
 SHELX
 Sheldrick, G. M. Acta Cryst. (2015) C71, 3-8.'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       needle
_exptl_crystal_F_000             980
_exptl_crystal_recrystallization_method 'Gas-phase diffusion (DMSO/H2O)'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6844
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         12923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+1.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11853
_reflns_number_total             12923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01716k2.cif
_cod_data_source_block           pd_0095n_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7128485--7128486.cif.'
_cod_database_code               7128485
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.932
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 0.18422(2) 0.34964(2) 0.73000(2) 0.01227(4) Uani 1 1 d . . . . .
N11 N 0.31302(8) 0.46161(7) 0.68221(6) 0.01401(15) Uani 1 1 d . . . . .
N12 N 0.43315(9) 0.52473(7) 0.72097(7) 0.01588(15) Uani 1 1 d . . . . .
N13 N 0.46663(9) 0.59007(8) 0.65220(7) 0.01770(16) Uani 1 1 d . . . . .
N14 N 0.08242(8) 0.35321(7) 0.60021(6) 0.01419(15) Uani 1 1 d . . . . .
N15 N -0.15037(9) 0.12800(8) 0.76167(8) 0.02062(18) Uani 1 1 d . . . . .
N16 N -0.02435(9) 0.18122(8) 0.80314(7) 0.01907(17) Uani 1 1 d . . . . .
N17 N 0.01956(9) 0.24063(7) 0.73566(7) 0.01564(15) Uani 1 1 d . . . . .
N21 N 0.24466(8) 0.23929(7) 0.69460(7) 0.01503(15) Uani 1 1 d . . . . .
N22 N 0.23085(9) 0.18043(8) 0.61143(7) 0.01884(17) Uani 1 1 d . . . . .
N23 N 0.29692(10) 0.11815(8) 0.63907(8) 0.02076(18) Uani 1 1 d . . . . .
N24 N 0.28666(8) 0.34795(7) 0.86019(6) 0.01352(14) Uani 1 1 d . . . . .
N25 N 0.12580(9) 0.58788(8) 0.87263(7) 0.01773(16) Uani 1 1 d . . . . .
N26 N 0.09655(9) 0.52255(7) 0.78727(7) 0.01593(15) Uani 1 1 d . . . . .
N27 N 0.15957(8) 0.45991(7) 0.80833(6) 0.01411(15) Uani 1 1 d . . . . .
C101 C 0.36905(11) 0.56979(9) 0.56951(8) 0.01918(19) Uani 1 1 d . . . . .
H101 H 0.369361 0.605400 0.511146 0.023 Uiso 1 1 calc R U . . .
C102 C 0.26920(10) 0.48613(8) 0.58868(7) 0.01602(17) Uani 1 1 d . . . . .
C103 C 0.13589(10) 0.42154(8) 0.53877(7) 0.01582(17) Uani 1 1 d . . . . .
C104 C 0.06498(11) 0.42497(9) 0.44372(8) 0.02012(19) Uani 1 1 d . . . . .
H104 H 0.103195 0.472495 0.400324 0.024 Uiso 1 1 calc R U . . .
C105 C -0.06368(11) 0.35663(10) 0.41415(8) 0.0223(2) Uani 1 1 d . . . . .
H105 H -0.114075 0.357022 0.349437 0.027 Uiso 1 1 calc R U . . .
C106 C -0.11923(11) 0.28775(10) 0.47836(9) 0.0213(2) Uani 1 1 d . . . . .
H106 H -0.207293 0.241795 0.458796 0.026 Uiso 1 1 calc R U . . .
C107 C -0.04254(10) 0.28804(9) 0.57168(8) 0.01676(18) Uani 1 1 d . . . . .
C108 C -0.07750(10) 0.22493(8) 0.65145(8) 0.01674(18) Uani 1 1 d . . . . .
C109 C -0.18720(11) 0.15237(9) 0.66906(9) 0.0203(2) Uani 1 1 d . . . . .
H109 H -0.270922 0.125302 0.625243 0.024 Uiso 1 1 calc R U . . .
C131 C 0.59728(11) 0.67178(10) 0.67258(9) 0.0231(2) Uani 1 1 d . . . . .
H13A H 0.646557 0.668563 0.740412 0.028 Uiso 1 1 calc R U . . .
H13B H 0.594412 0.744229 0.671819 0.028 Uiso 1 1 calc R U . . .
C132 C 0.66366(13) 0.65410(12) 0.59481(11) 0.0288(2) Uani 1 1 d . . . . .
H13C H 0.615311 0.657862 0.527694 0.043 Uiso 1 1 calc R U . . .
H13D H 0.668393 0.583096 0.596647 0.043 Uiso 1 1 calc R U . . .
H13E H 0.750245 0.709899 0.609750 0.043 Uiso 1 1 calc R U . . .
C151 C -0.23205(13) 0.05357(10) 0.81687(11) 0.0288(3) Uani 1 1 d . . . . .
H15A H -0.202749 -0.005952 0.830543 0.035 Uiso 1 1 calc R U . . .
H15B H -0.321050 0.022012 0.774282 0.035 Uiso 1 1 calc R U . . .
C152 C -0.22966(16) 0.10851(13) 0.91490(11) 0.0386(3) Uani 1 1 d . . . . .
H15C H -0.256590 0.168635 0.901921 0.058 Uiso 1 1 calc R U . . .
H15D H -0.142717 0.135770 0.959100 0.058 Uiso 1 1 calc R U . . .
H15E H -0.288107 0.056924 0.947529 0.058 Uiso 1 1 calc R U . . .
C201 C 0.35342(11) 0.13677(9) 0.73859(9) 0.02010(19) Uani 1 1 d . . . . .
H201 H 0.404959 0.103118 0.775391 0.024 Uiso 1 1 calc R U . . .
C202 C 0.31967(10) 0.21544(8) 0.77484(8) 0.01615(17) Uani 1 1 d . . . . .
C203 C 0.34533(10) 0.27805(8) 0.87129(8) 0.01542(17) Uani 1 1 d . . . . .
C204 C 0.41912(11) 0.27352(9) 0.96437(8) 0.01995(19) Uani 1 1 d . . . . .
H204 H 0.459625 0.223672 0.971982 0.024 Uiso 1 1 calc R U . . .
C205 C 0.43205(11) 0.34419(10) 1.04625(8) 0.0207(2) Uani 1 1 d . . . . .
H205 H 0.482057 0.342578 1.110727 0.025 Uiso 1 1 calc R U . . .
C206 C 0.37253(11) 0.41726(9) 1.03480(8) 0.01878(19) Uani 1 1 d . . . . .
H206 H 0.381442 0.465759 1.090473 0.023 Uiso 1 1 calc R U . . .
C207 C 0.29970(10) 0.41700(8) 0.93938(7) 0.01509(17) Uani 1 1 d . . . . .
C208 C 0.22832(10) 0.48404(8) 0.90727(7) 0.01523(17) Uani 1 1 d . . . . .
C209 C 0.20691(11) 0.56784(9) 0.94865(8) 0.01859(19) Uani 1 1 d . . . . .
H209 H 0.241485 0.603616 1.015748 0.022 Uiso 1 1 calc R U . . .
C231 C 0.30567(14) 0.04451(10) 0.56249(10) 0.0283(2) Uani 1 1 d . . . . .
H23A H 0.219924 0.005463 0.516142 0.034 Uiso 1 1 calc R U . . .
H23B H 0.334272 -0.009280 0.595799 0.034 Uiso 1 1 calc R U . . .
C232 C 0.39687(19) 0.10316(14) 0.50321(14) 0.0466(4) Uani 1 1 d . . . . .
H23C H 0.407866 0.051006 0.458502 0.070 Uiso 1 1 calc R U . . .
H23D H 0.479664 0.147530 0.549399 0.070 Uiso 1 1 calc R U . . .
H23E H 0.362833 0.149376 0.462904 0.070 Uiso 1 1 calc R U . . .
C251 C 0.06701(12) 0.66690(10) 0.87540(9) 0.0223(2) Uani 1 1 d . . . . .
H25A H 0.018575 0.667921 0.806516 0.027 Uiso 1 1 calc R U . . .
H25B H 0.134726 0.739549 0.899790 0.027 Uiso 1 1 calc R U . . .
C252 C -0.02228(12) 0.63949(11) 0.94412(10) 0.0260(2) Uani 1 1 d . . . . .
H25C H -0.060065 0.693373 0.945159 0.039 Uiso 1 1 calc R U . . .
H25D H 0.025853 0.639177 1.012451 0.039 Uiso 1 1 calc R U . . .
H25E H -0.090317 0.568195 0.919172 0.039 Uiso 1 1 calc R U . . .
P1 P 0.68022(3) 0.35829(2) 0.73235(2) 0.01983(6) Uani 1 1 d . . . . .
F11 F 0.62006(8) 0.36360(8) 0.82536(6) 0.03210(17) Uani 1 1 d . . . . .
F12 F 0.55166(8) 0.35362(7) 0.65578(6) 0.03030(17) Uani 1 1 d . . . . .
F13 F 0.73982(9) 0.35226(8) 0.63871(6) 0.03218(17) Uani 1 1 d . . . . .
F14 F 0.80850(8) 0.36186(7) 0.80863(6) 0.03080(17) Uani 1 1 d . . . . .
F15 F 0.73829(9) 0.48681(7) 0.74183(8) 0.0378(2) Uani 1 1 d . . . . .
F16 F 0.62261(8) 0.22912(6) 0.72307(6) 0.02835(16) Uani 1 1 d . . . . .
P2 P 0.40500(3) 0.84506(2) 0.78926(2) 0.02153(6) Uani 1 1 d . . . . .
F21 F 0.37878(10) 0.82363(10) 0.89683(7) 0.0457(2) Uani 1 1 d . . . . .
F22 F 0.26699(8) 0.85065(8) 0.74922(7) 0.03537(19) Uani 1 1 d . . . . .
F23 F 0.42946(12) 0.86403(14) 0.68078(9) 0.0673(4) Uani 1 1 d . . . . .
F24 F 0.54277(7) 0.84034(7) 0.82790(7) 0.03013(17) Uani 1 1 d . . . . .
F25 F 0.46595(10) 0.97111(8) 0.82414(12) 0.0616(4) Uani 1 1 d . . . . .
F26 F 0.34322(9) 0.71837(8) 0.75525(9) 0.0471(3) 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'
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'
Cl Cl 0.1484 0.1585 '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
N14 Fe1 N24 179.29(4) . . ?
N14 Fe1 N27 99.04(4) . . ?
N24 Fe1 N27 80.38(4) . . ?
N14 Fe1 N11 80.33(4) . . ?
N24 Fe1 N11 99.25(4) . . ?
N27 Fe1 N11 89.86(4) . . ?
N14 Fe1 N21 99.85(4) . . ?
N24 Fe1 N21 80.72(4) . . ?
N27 Fe1 N21 161.10(4) . . ?
N11 Fe1 N21 92.64(4) . . ?
N14 Fe1 N17 80.73(4) . . ?
N24 Fe1 N17 99.69(4) . . ?
N27 Fe1 N17 91.89(4) . . ?
N11 Fe1 N17 161.02(4) . . ?
N21 Fe1 N17 91.80(4) . . ?
N12 N11 C102 110.38(9) . . ?
N12 N11 Fe1 134.80(7) . . ?
C102 N11 Fe1 114.71(7) . . ?
N11 N12 N13 105.83(8) . . ?
N12 N13 C101 112.21(9) . . ?
N12 N13 C131 119.73(9) . . ?
C101 N13 C131 128.06(10) . . ?
C107 N14 C103 120.56(9) . . ?
C107 N14 Fe1 119.53(7) . . ?
C103 N14 Fe1 119.90(7) . . ?
C109 N15 N16 112.10(9) . . ?
C109 N15 C151 126.97(11) . . ?
N16 N15 C151 120.92(10) . . ?
N17 N16 N15 105.66(9) . . ?
N16 N17 C108 110.24(9) . . ?
N16 N17 Fe1 135.86(7) . . ?
C108 N17 Fe1 113.78(7) . . ?
N22 N21 C202 110.33(9) . . ?
N22 N21 Fe1 135.59(7) . . ?
C202 N21 Fe1 114.08(7) . . ?
N21 N22 N23 105.57(9) . . ?
N22 N23 C201 112.41(9) . . ?
N22 N23 C231 119.86(10) . . ?
C201 N23 C231 127.66(10) . . ?
C203 N24 C207 120.79(9) . . ?
C203 N24 Fe1 119.48(7) . . ?
C207 N24 Fe1 119.73(7) . . ?
N26 N25 C209 112.24(9) . . ?
N26 N25 C251 119.65(9) . . ?
C209 N25 C251 128.08(10) . . ?
N27 N26 N25 105.82(8) . . ?
N26 N27 C208 110.45(8) . . ?
N26 N27 Fe1 134.59(7) . . ?
C208 N27 Fe1 114.83(7) . . ?
N13 C101 C102 104.51(9) . . ?
N13 C101 H101 127.7 . . ?
C102 C101 H101 127.7 . . ?
N11 C102 C101 107.07(9) . . ?
N11 C102 C103 115.16(9) . . ?
C101 C102 C103 137.77(10) . . ?
N14 C103 C104 121.23(10) . . ?
N14 C103 C102 109.83(9) . . ?
C104 C103 C102 128.93(10) . . ?
C103 C104 C105 117.97(10) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C106 C105 C104 120.71(10) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C107 C106 C105 118.17(10) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
N14 C107 C106 121.33(10) . . ?
N14 C107 C108 110.00(9) . . ?
C106 C107 C108 128.66(10) . . ?
N17 C108 C109 107.05(10) . . ?
N17 C108 C107 115.93(9) . . ?
C109 C108 C107 136.98(10) . . ?
N15 C109 C108 104.94(10) . . ?
N15 C109 H109 127.5 . . ?
C108 C109 H109 127.5 . . ?
N13 C131 C132 111.08(10) . . ?
N13 C131 H13A 109.4 . . ?
C132 C131 H13A 109.4 . . ?
N13 C131 H13B 109.4 . . ?
C132 C131 H13B 109.4 . . ?
H13A C131 H13B 108.0 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
N15 C151 C152 112.26(11) . . ?
N15 C151 H15A 109.2 . . ?
C152 C151 H15A 109.2 . . ?
N15 C151 H15B 109.2 . . ?
C152 C151 H15B 109.2 . . ?
H15A C151 H15B 107.9 . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
N23 C201 C202 104.38(9) . . ?
N23 C201 H201 127.8 . . ?
C202 C201 H201 127.8 . . ?
N21 C202 C201 107.30(9) . . ?
N21 C202 C203 115.56(9) . . ?
C201 C202 C203 137.11(10) . . ?
N24 C203 C204 121.25(10) . . ?
N24 C203 C202 110.10(9) . . ?
C204 C203 C202 128.65(10) . . ?
C203 C204 C205 118.06(10) . . ?
C203 C204 H204 121.0 . . ?
C205 C204 H204 121.0 . . ?
C204 C205 C206 120.82(10) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C207 C206 C205 117.97(10) . . ?
C207 C206 H206 121.0 . . ?
C205 C206 H206 121.0 . . ?
N24 C207 C206 121.11(10) . . ?
N24 C207 C208 109.91(9) . . ?
C206 C207 C208 128.98(10) . . ?
N27 C208 C209 106.96(9) . . ?
N27 C208 C207 114.95(9) . . ?
C209 C208 C207 138.09(10) . . ?
N25 C209 C208 104.53(9) . . ?
N25 C209 H209 127.7 . . ?
C208 C209 H209 127.7 . . ?
N23 C231 C232 111.80(11) . . ?
N23 C231 H23A 109.3 . . ?
C232 C231 H23A 109.3 . . ?
N23 C231 H23B 109.3 . . ?
C232 C231 H23B 109.3 . . ?
H23A C231 H23B 107.9 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
N25 C251 C252 110.82(10) . . ?
N25 C251 H25A 109.5 . . ?
C252 C251 H25A 109.5 . . ?
N25 C251 H25B 109.5 . . ?
C252 C251 H25B 109.5 . . ?
H25A C251 H25B 108.1 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
H25C C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
F15 P1 F12 90.31(5) . . ?
F15 P1 F14 90.17(5) . . ?
F12 P1 F14 179.50(5) . . ?
F15 P1 F11 90.18(5) . . ?
F12 P1 F11 90.11(5) . . ?
F14 P1 F11 90.03(5) . . ?
F15 P1 F16 179.69(5) . . ?
F12 P1 F16 89.98(5) . . ?
F14 P1 F16 89.54(5) . . ?
F11 P1 F16 89.90(5) . . ?
F15 P1 F13 90.12(5) . . ?
F12 P1 F13 89.69(5) . . ?
F14 P1 F13 90.17(5) . . ?
F11 P1 F13 179.64(6) . . ?
F16 P1 F13 89.79(5) . . ?
F25 P2 F21 90.48(8) . . ?
F25 P2 F26 179.40(8) . . ?
F21 P2 F26 88.94(7) . . ?
F25 P2 F23 90.65(9) . . ?
F21 P2 F23 178.85(8) . . ?
F26 P2 F23 89.94(8) . . ?
F25 P2 F24 89.90(5) . . ?
F21 P2 F24 90.34(5) . . ?
F26 P2 F24 90.25(5) . . ?
F23 P2 F24 89.90(5) . . ?
F25 P2 F22 89.84(5) . . ?
F21 P2 F22 90.36(5) . . ?
F26 P2 F22 90.02(5) . . ?
F23 P2 F22 89.40(6) . . ?
F24 P2 F22 179.26(5) . . ?
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
Fe1 N14 1.9192(9) . ?
Fe1 N24 1.9193(8) . ?
Fe1 N27 1.9481(9) . ?
Fe1 N11 1.9518(9) . ?
Fe1 N21 1.9556(9) . ?
Fe1 N17 1.9599(9) . ?
N11 N12 1.3103(12) . ?
N11 C102 1.3718(13) . ?
N12 N13 1.3402(12) . ?
N13 C101 1.3498(14) . ?
N13 C131 1.4682(14) . ?
N14 C107 1.3482(13) . ?
N14 C103 1.3498(13) . ?
N15 C109 1.3418(16) . ?
N15 N16 1.3449(13) . ?
N15 C151 1.4720(15) . ?
N16 N17 1.3156(12) . ?
N17 C108 1.3698(13) . ?
N21 N22 1.3120(12) . ?
N21 C202 1.3713(13) . ?
N22 N23 1.3454(13) . ?
N23 C201 1.3469(15) . ?
N23 C231 1.4676(15) . ?
N24 C203 1.3483(13) . ?
N24 C207 1.3505(13) . ?
N25 N26 1.3389(13) . ?
N25 C209 1.3490(14) . ?
N25 C251 1.4676(14) . ?
N26 N27 1.3098(12) . ?
N27 C208 1.3712(13) . ?
C101 C102 1.3737(15) . ?
C101 H101 0.9500 . ?
C102 C103 1.4548(15) . ?
C103 C104 1.3915(14) . ?
C104 C105 1.3922(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.3912(17) . ?
C105 H105 0.9500 . ?
C106 C107 1.3864(15) . ?
C106 H106 0.9500 . ?
C107 C108 1.4518(15) . ?
C108 C109 1.3725(15) . ?
C109 H109 0.9500 . ?
C131 C132 1.5142(17) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C151 C152 1.504(2) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C201 C202 1.3739(15) . ?
C201 H201 0.9500 . ?
C202 C203 1.4543(14) . ?
C203 C204 1.3879(14) . ?
C204 C205 1.3925(16) . ?
C204 H204 0.9500 . ?
C205 C206 1.3938(16) . ?
C205 H205 0.9500 . ?
C206 C207 1.3909(14) . ?
C206 H206 0.9500 . ?
C207 C208 1.4564(14) . ?
C208 C209 1.3745(14) . ?
C209 H209 0.9500 . ?
C231 C232 1.496(2) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C251 C252 1.5166(17) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C252 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
P1 F15 1.5986(9) . ?
P1 F12 1.6020(8) . ?
P1 F14 1.6026(8) . ?
P1 F11 1.6032(8) . ?
P1 F16 1.6069(8) . ?
P1 F13 1.6086(8) . ?
P2 F25 1.5870(10) . ?
P2 F21 1.5925(10) . ?
P2 F26 1.5928(10) . ?
P2 F23 1.5935(11) . ?
P2 F24 1.5982(8) . ?
P2 F22 1.6079(8) . ?
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
C102 N11 N12 N13 0.06(11) . . . . ?
Fe1 N11 N12 N13 -175.77(8) . . . . ?
N11 N12 N13 C101 0.13(12) . . . . ?
N11 N12 N13 C131 180.00(9) . . . . ?
C109 N15 N16 N17 0.13(13) . . . . ?
C151 N15 N16 N17 -179.47(10) . . . . ?
N15 N16 N17 C108 -0.42(12) . . . . ?
N15 N16 N17 Fe1 175.25(8) . . . . ?
C202 N21 N22 N23 0.38(12) . . . . ?
Fe1 N21 N22 N23 -179.28(8) . . . . ?
N21 N22 N23 C201 -0.37(13) . . . . ?
N21 N22 N23 C231 -177.61(10) . . . . ?
C209 N25 N26 N27 -0.13(12) . . . . ?
C251 N25 N26 N27 -178.18(9) . . . . ?
N25 N26 N27 C208 0.59(11) . . . . ?
N25 N26 N27 Fe1 -174.95(8) . . . . ?
N12 N13 C101 C102 -0.26(13) . . . . ?
C131 N13 C101 C102 179.89(11) . . . . ?
N12 N11 C102 C101 -0.21(12) . . . . ?
Fe1 N11 C102 C101 176.53(7) . . . . ?
N12 N11 C102 C103 -179.37(9) . . . . ?
Fe1 N11 C102 C103 -2.62(12) . . . . ?
N13 C101 C102 N11 0.28(12) . . . . ?
N13 C101 C102 C103 179.14(12) . . . . ?
C107 N14 C103 C104 -1.59(16) . . . . ?
Fe1 N14 C103 C104 179.14(8) . . . . ?
C107 N14 C103 C102 177.25(9) . . . . ?
Fe1 N14 C103 C102 -2.02(12) . . . . ?
N11 C102 C103 N14 2.93(13) . . . . ?
C101 C102 C103 N14 -175.87(13) . . . . ?
N11 C102 C103 C104 -178.34(11) . . . . ?
C101 C102 C103 C104 2.9(2) . . . . ?
N14 C103 C104 C105 0.83(17) . . . . ?
C102 C103 C104 C105 -177.78(11) . . . . ?
C103 C104 C105 C106 0.44(18) . . . . ?
C104 C105 C106 C107 -0.94(18) . . . . ?
C103 N14 C107 C106 1.06(16) . . . . ?
Fe1 N14 C107 C106 -179.66(8) . . . . ?
C103 N14 C107 C108 -178.41(9) . . . . ?
Fe1 N14 C107 C108 0.86(12) . . . . ?
C105 C106 C107 N14 0.20(17) . . . . ?
C105 C106 C107 C108 179.57(11) . . . . ?
N16 N17 C108 C109 0.55(12) . . . . ?
Fe1 N17 C108 C109 -176.16(7) . . . . ?
N16 N17 C108 C107 178.50(9) . . . . ?
Fe1 N17 C108 C107 1.80(12) . . . . ?
N14 C107 C108 N17 -1.71(13) . . . . ?
C106 C107 C108 N17 178.87(11) . . . . ?
N14 C107 C108 C109 175.42(12) . . . . ?
C106 C107 C108 C109 -4.0(2) . . . . ?
N16 N15 C109 C108 0.20(13) . . . . ?
C151 N15 C109 C108 179.77(11) . . . . ?
N17 C108 C109 N15 -0.44(12) . . . . ?
C107 C108 C109 N15 -177.74(12) . . . . ?
N12 N13 C131 C132 119.53(12) . . . . ?
C101 N13 C131 C132 -60.62(16) . . . . ?
C109 N15 C151 C152 -120.37(15) . . . . ?
N16 N15 C151 C152 59.17(17) . . . . ?
N22 N23 C201 C202 0.21(13) . . . . ?
C231 N23 C201 C202 177.18(11) . . . . ?
N22 N21 C202 C201 -0.26(12) . . . . ?
Fe1 N21 C202 C201 179.48(7) . . . . ?
N22 N21 C202 C203 178.21(9) . . . . ?
Fe1 N21 C202 C203 -2.05(12) . . . . ?
N23 C201 C202 N21 0.03(12) . . . . ?
N23 C201 C202 C203 -177.94(12) . . . . ?
C207 N24 C203 C204 1.02(16) . . . . ?
Fe1 N24 C203 C204 -179.31(8) . . . . ?
C207 N24 C203 C202 -178.18(9) . . . . ?
Fe1 N24 C203 C202 1.49(11) . . . . ?
N21 C202 C203 N24 0.43(13) . . . . ?
C201 C202 C203 N24 178.29(12) . . . . ?
N21 C202 C203 C204 -178.69(11) . . . . ?
C201 C202 C203 C204 -0.8(2) . . . . ?
N24 C203 C204 C205 -0.61(17) . . . . ?
C202 C203 C204 C205 178.43(11) . . . . ?
C203 C204 C205 C206 -0.03(18) . . . . ?
C204 C205 C206 C207 0.24(17) . . . . ?
C203 N24 C207 C206 -0.79(15) . . . . ?
Fe1 N24 C207 C206 179.54(8) . . . . ?
C203 N24 C207 C208 179.42(9) . . . . ?
Fe1 N24 C207 C208 -0.24(11) . . . . ?
C205 C206 C207 N24 0.16(16) . . . . ?
C205 C206 C207 C208 179.90(11) . . . . ?
N26 N27 C208 C209 -0.83(12) . . . . ?
Fe1 N27 C208 C209 175.67(7) . . . . ?
N26 N27 C208 C207 178.53(9) . . . . ?
Fe1 N27 C208 C207 -4.97(11) . . . . ?
N24 C207 C208 N27 3.36(13) . . . . ?
C206 C207 C208 N27 -176.40(11) . . . . ?
N24 C207 C208 C209 -177.56(13) . . . . ?
C206 C207 C208 C209 2.7(2) . . . . ?
N26 N25 C209 C208 -0.36(13) . . . . ?
C251 N25 C209 C208 177.48(11) . . . . ?
N27 C208 C209 N25 0.70(12) . . . . ?
C207 C208 C209 N25 -178.43(12) . . . . ?
N22 N23 C231 C232 75.44(17) . . . . ?
C201 N23 C231 C232 -101.33(17) . . . . ?
N26 N25 C251 C252 113.10(12) . . . . ?
C209 N25 C251 C252 -64.60(16) . . . . ?
