#------------------------------------------------------------------------------
#$Date: 2024-12-10 10:45:32 +0200 (Tue, 10 Dec 2024) $
#$Revision: 296814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/25/4512590.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_4512590
loop_
_publ_author_name
'Bertini, Federica'
'Mellone, Irene'
'Ienco, Andrea'
'Peruzzini, Maurizio'
'Gonsalvi, Luca'
_publ_section_title
;
 Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient
 Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic
 Acid Dehydrogenation
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1254
_journal_paper_doi               10.1021/cs501998t
_journal_volume                  5
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C46 H48 Fe N2 P4), 4(B F4), C5 H12, 3(C2 H3 N) '
_chemical_formula_sum            'C103 H117 B4 F16 Fe2 N7 P8'
_chemical_formula_weight         2159.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-11-14T09:16:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.6116(14)
_cell_length_b                   14.8734(8)
_cell_length_c                   20.7957(10)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.947
_cell_measurement_theta_min      4.436
_cell_measurement_wavelength     0.71073
_cell_volume                     10001.7(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0047269
_diffrn_orient_matrix_UB_12      0.0451909
_diffrn_orient_matrix_UB_13      -0.0058939
_diffrn_orient_matrix_UB_21      0.0190145
_diffrn_orient_matrix_UB_22      -0.0036131
_diffrn_orient_matrix_UB_23      0.0251899
_diffrn_orient_matrix_UB_31      0.0098812
_diffrn_orient_matrix_UB_32      -0.0146019
_diffrn_orient_matrix_UB_33      -0.0242661
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21696
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    0.5
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1265P)²+17.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2393
_reflns_number_gt                7238
_reflns_number_total             11442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs501998t_si_002.cif
_cod_data_source_block           strutt2
_cod_depositor_comments
'Adding full bibliography for 4512586--4512590.cif.'
_cod_database_code               4512590
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.12349(2) 0.33167(4) 0.67104(3) 0.02884(18) Uani 1 d
P1 P 0.08839(3) 0.20149(8) 0.67668(5) 0.0340(3) Uani 1 d
P2 P 0.06577(3) 0.40144(9) 0.67366(5) 0.0322(3) Uani 1 d
P3 P 0.09977(3) 0.34397(8) 0.56055(5) 0.0322(3) Uani 1 d
P4 P 0.15875(3) 0.46223(8) 0.66451(5) 0.0313(3) Uani 1 d
N1 N 0.14464(11) 0.3334(3) 0.76783(17) 0.0333(8) Uani 1 d
N2 N 0.17281(11) 0.2649(3) 0.66690(18) 0.0362(8) Uani 1 d
N3 N 0.2404(3) 0.1963(7) 0.8249(5) 0.132(3) Uani 1 d
C1 C 0.03335(13) 0.2272(4) 0.6509(2) 0.0424(12) Uani 1 d
H1A H 0.0233 0.2266 0.6015 0.051 Uiso 1 calc
H1B H 0.018 0.1808 0.6685 0.051 Uiso 1 calc
C2 C 0.02565(12) 0.3193(4) 0.6772(2) 0.0398(11) Uani 1 d
H2A H 0.0246 0.3132 0.7241 0.048 Uiso 1 calc
H2B H -0.0015 0.342 0.6506 0.048 Uiso 1 calc
C3 C 0.04488(13) 0.4622(3) 0.5953(2) 0.0387(11) Uani 1 d
H3A H 0.0153 0.4766 0.5895 0.046 Uiso 1 calc
H3B H 0.0602 0.5192 0.5957 0.046 Uiso 1 calc
C4 C 0.04955(13) 0.4023(4) 0.5385(2) 0.0389(11) Uani 1 d
H4A H 0.0471 0.4394 0.4981 0.047 Uiso 1 calc
H4B H 0.027 0.3573 0.528 0.047 Uiso 1 calc
C5 C 0.13471(14) 0.4181(3) 0.5315(2) 0.0389(11) Uani 1 d
H5A H 0.1606 0.3858 0.5324 0.047 Uiso 1 calc
H5B H 0.1216 0.4373 0.4849 0.047 Uiso 1 calc
C6 C 0.14424(14) 0.4999(4) 0.5772(2) 0.0401(11) Uani 1 d
H6A H 0.1196 0.5393 0.5688 0.048 Uiso 1 calc
H6B H 0.1672 0.5347 0.568 0.048 Uiso 1 calc
C11 C 0.09874(14) 0.1598(3) 0.7620(2) 0.0375(10) Uani 1 d
C12 C 0.13857(15) 0.1273(4) 0.7933(3) 0.0465(12) Uani 1 d
H12 H 0.1584 0.1224 0.7684 0.056 Uiso 1 calc
C13 C 0.14912(17) 0.1025(4) 0.8595(3) 0.0510(13) Uani 1 d
H13 H 0.1762 0.081 0.8803 0.061 Uiso 1 calc
C14 C 0.12055(19) 0.1090(4) 0.8957(3) 0.0580(15) Uani 1 d
H14 H 0.1279 0.0915 0.9413 0.07 Uiso 1 calc
C15 C 0.08172(18) 0.1403(4) 0.8666(3) 0.0571(14) Uani 1 d
H15 H 0.0624 0.1452 0.8922 0.069 Uiso 1 calc
C16 C 0.07026(16) 0.1652(4) 0.7995(2) 0.0475(12) Uani 1 d
H16 H 0.043 0.1859 0.7794 0.057 Uiso 1 calc
C21 C 0.09165(16) 0.0993(4) 0.6296(3) 0.0470(12) Uani 1 d
C22 C 0.12708(17) 0.0689(4) 0.6211(3) 0.0697(19) Uani 1 d
H22 H 0.1516 0.1026 0.6389 0.084 Uiso 1 calc
C23 C 0.12945(19) -0.0109(4) 0.5868(3) 0.0664(17) Uani 1 d
H23 H 0.1553 -0.0299 0.5815 0.08 Uiso 1 calc
C24 C 0.0963(2) -0.0599(5) 0.5620(4) 0.077(2) Uani 1 d
H24 H 0.0987 -0.1197 0.5475 0.093 Uiso 1 calc
C25 C 0.0569(3) -0.0217(6) 0.5573(5) 0.113(3) Uani 1 d
H25 H 0.0325 -0.0503 0.5314 0.135 Uiso 1 calc
C26 C 0.0544(2) 0.0586(5) 0.5913(4) 0.092(3) Uani 1 d
H26 H 0.0284 0.0854 0.5888 0.111 Uiso 1 calc
C31 C 0.06232(13) 0.4794(4) 0.7391(2) 0.0390(11) Uani 1 d
C32 C 0.05467(14) 0.5704(4) 0.7270(3) 0.0466(12) Uani 1 d
H32 H 0.0509 0.5938 0.6832 0.056 Uiso 1 calc
C33 C 0.05250(14) 0.6272(4) 0.7792(3) 0.0544(14) Uani 1 d
H33 H 0.0474 0.6896 0.7711 0.065 Uiso 1 calc
C34 C 0.05773(15) 0.5928(5) 0.8428(3) 0.0580(16) Uani 1 d
H34 H 0.056 0.6318 0.8781 0.07 Uiso 1 calc
C35 C 0.06532(16) 0.5035(5) 0.8553(3) 0.0557(15) Uani 1 d
H35 H 0.0691 0.4809 0.8993 0.067 Uiso 1 calc
C36 C 0.06750(13) 0.4458(4) 0.8040(2) 0.0443(12) Uani 1 d
H36 H 0.0725 0.3835 0.8127 0.053 Uiso 1 calc
C41 C 0.09243(15) 0.2515(3) 0.5016(2) 0.0392(11) Uani 1 d
C42 C 0.12646(18) 0.2125(4) 0.4888(3) 0.0621(16) Uani 1 d
H42 H 0.1533 0.2339 0.5111 0.075 Uiso 1 calc
C43 C 0.1220(2) 0.1409(5) 0.4430(3) 0.0731(19) Uani 1 d
H43 H 0.1457 0.1137 0.4349 0.088 Uiso 1 calc
C44 C 0.0834(2) 0.1108(5) 0.4103(3) 0.0705(17) Uani 1 d
H44 H 0.0803 0.0636 0.3786 0.085 Uiso 1 calc
C45 C 0.0497(2) 0.1478(5) 0.4228(4) 0.083(2) Uani 1 d
H45 H 0.023 0.125 0.4012 0.099 Uiso 1 calc
C46 C 0.05392(19) 0.2199(5) 0.4676(3) 0.0668(18) Uani 1 d
H46 H 0.0299 0.2473 0.4747 0.08 Uiso 1 calc
C51 C 0.21451(12) 0.4467(3) 0.6849(2) 0.0347(10) Uani 1 d
C52 C 0.23605(14) 0.4454(4) 0.6357(2) 0.0445(12) Uani 1 d
H52 H 0.2212 0.4525 0.5901 0.053 Uiso 1 calc
C53 C 0.27827(15) 0.4339(4) 0.6527(3) 0.0526(14) Uani 1 d
H53 H 0.2923 0.433 0.6187 0.063 Uiso 1 calc
C54 C 0.30045(14) 0.4236(4) 0.7191(3) 0.0496(13) Uani 1 d
H54 H 0.3296 0.4165 0.7309 0.059 Uiso 1 calc
C55 C 0.27959(15) 0.4239(4) 0.7674(3) 0.0565(15) Uani 1 d
H55 H 0.2945 0.4173 0.813 0.068 Uiso 1 calc
C56 C 0.23718(14) 0.4336(4) 0.7502(2) 0.0503(13) Uani 1 d
H56 H 0.2233 0.4311 0.7843 0.06 Uiso 1 calc
C61 C 0.15418(12) 0.5621(3) 0.7130(2) 0.0342(10) Uani 1 d
C62 C 0.14399(14) 0.6449(3) 0.6826(2) 0.0404(11) Uani 1 d
H62 H 0.1389 0.6502 0.6355 0.048 Uiso 1 calc
C63 C 0.14118(15) 0.7196(4) 0.7201(3) 0.0492(12) Uani 1 d
H63 H 0.1341 0.7761 0.6987 0.059 Uiso 1 calc
C64 C 0.14863(16) 0.7131(4) 0.7895(3) 0.0515(13) Uani 1 d
H64 H 0.1469 0.7651 0.8151 0.062 Uiso 1 calc
C65 C 0.15860(15) 0.6307(4) 0.8207(2) 0.0454(12) Uani 1 d
H65 H 0.1637 0.6258 0.8678 0.054 Uiso 1 calc
C66 C 0.16106(14) 0.5559(4) 0.7830(2) 0.0403(11) Uani 1 d
H66 H 0.1675 0.4992 0.8044 0.048 Uiso 1 calc
C71 C 0.15482(14) 0.3308(3) 0.8244(2) 0.0416(11) Uani 1 d
C72 C 0.16674(19) 0.3294(4) 0.8972(2) 0.0600(16) Uani 1 d
H72A H 0.1756 0.3897 0.9142 0.09 Uiso 1 calc
H72B H 0.1896 0.2869 0.9133 0.09 Uiso 1 calc
H72C H 0.1431 0.3107 0.9129 0.09 Uiso 1 calc
C81 C 0.20268(15) 0.2295(4) 0.6689(3) 0.0515(13) Uani 1 d
C82 C 0.24057(19) 0.1811(5) 0.6719(4) 0.083(2) Uani 1 d
H82A H 0.2539 0.1637 0.7182 0.124 Uiso 1 calc
H82B H 0.2593 0.2198 0.6554 0.124 Uiso 1 calc
H82C H 0.2341 0.127 0.644 0.124 Uiso 1 calc
C91 C 0.2639(2) 0.2145(8) 0.8731(4) 0.096(3) Uani 1 d
C92 C 0.2915(3) 0.2421(8) 0.9294(4) 0.114(3) Uani 1 d
H92A H 0.3149 0.271 0.9181 0.171 Uiso 1 calc
H92B H 0.3014 0.1902 0.9584 0.171 Uiso 1 calc
H92C H 0.2783 0.2851 0.9528 0.171 Uiso 1 calc
B1 B -0.06276(19) 0.3026(5) 0.4903(4) 0.0582(17) Uani 1 d
F1 F -0.10403(9) 0.2841(2) 0.48031(17) 0.0638(9) Uani 1 d
F2 F -0.03788(9) 0.2335(2) 0.51763(15) 0.0593(8) Uani 1 d
F3 F -0.05100(12) 0.3819(3) 0.5187(3) 0.1005(15) Uani 1 d
F4 F -0.05663(14) 0.3142(3) 0.4249(2) 0.1000(14) Uani 1 d
B2 B 0.2533(3) 0.4838(7) 0.9667(4) 0.076(2) Uani 1 d
F5 F 0.25103(15) 0.4530(4) 0.90445(18) 0.1085(16) Uani 1 d
F6 F 0.21698(13) 0.5160(3) 0.9693(2) 0.0960(14) Uani 1 d
F7 F 0.28365(17) 0.5409(6) 0.9883(3) 0.184(4) Uani 1 d
F8 F 0.2612(2) 0.4122(5) 1.0108(2) 0.163(3) Uani 1 d
C101 C 0.0284(3) -0.0507(8) 0.7346(5) 0.124(3) Uiso 1 d
H10A H 0.0385 -0.0076 0.7717 0.149 Uiso 1 calc
H10B H 0.0148 -0.0162 0.6937 0.149 Uiso 1 calc
C102 C 0.0653(4) -0.1060(8) 0.7231(6) 0.146(4) Uiso 1 d
H10C H 0.0853 -0.065 0.712 0.219 Uiso 1 calc
H10D H 0.055 -0.1484 0.6862 0.219 Uiso 1 calc
H10E H 0.0788 -0.1393 0.7639 0.219 Uiso 1 calc
C100 C 0 -0.1101(15) 0.75 0.179(8) Uiso 1 d
H10F H 0.0134 -0.1487 0.7887 0.215 Uiso 0.5 calc
H10G H -0.0134 -0.1487 0.7113 0.215 Uiso 0.5 calc
C120 C 0.25 0.25 0.5 0.37(3) Uiso 1 d
C121 C 0.2245(6) 0.2839(12) 0.4992(7) 0.208(6) Uiso 0.5 d
N122 N 0.2245(6) 0.2839(12) 0.4992(7) 0.208(6) Uiso 0.5 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 0 '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'
Fe Fe 0.3463 0.8444 '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'
B B 0.0013 0.0007 '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_3
N1 Fe1 N2 88.70(15) .
N1 Fe1 P2 92.50(11) .
N2 Fe1 P2 177.17(12) .
N1 Fe1 P3 174.50(12) .
N2 Fe1 P3 93.76(11) .
P2 Fe1 P3 85.26(4) .
N1 Fe1 P1 90.36(11) .
N2 Fe1 P1 91.57(12) .
P2 Fe1 P1 85.87(5) .
P3 Fe1 P1 94.48(5) .
N1 Fe1 P4 90.06(11) .
N2 Fe1 P4 88.25(12) .
P2 Fe1 P4 94.30(5) .
P3 Fe1 P4 85.11(4) .
P1 Fe1 P4 179.54(5) .
C1 P1 C11 105.5(2) .
C1 P1 C21 102.8(2) .
C11 P1 C21 102.4(2) .
C1 P1 Fe1 107.71(18) .
C11 P1 Fe1 111.97(16) .
C21 P1 Fe1 124.73(16) .
C31 P2 C3 105.3(2) .
C31 P2 C2 101.3(2) .
C3 P2 C2 104.9(2) .
C31 P2 Fe1 123.61(15) .
C3 P2 Fe1 109.64(14) .
C2 P2 Fe1 110.33(16) .
C41 P3 C5 102.4(2) .
C41 P3 C4 104.0(2) .
C5 P3 C4 105.1(2) .
C41 P3 Fe1 125.45(15) .
C5 P3 Fe1 108.04(14) .
C4 P3 Fe1 109.99(14) .
C51 P4 C61 102.2(2) .
C51 P4 C6 104.4(2) .
C61 P4 C6 105.0(2) .
C51 P4 Fe1 113.19(16) .
C61 P4 Fe1 122.19(14) .
C6 P4 Fe1 108.32(17) .
C71 N1 Fe1 175.4(4) .
C81 N2 Fe1 174.8(4) .
C2 C1 P1 110.0(3) .
C1 C2 P2 112.6(3) .
C4 C3 P2 107.9(3) .
C3 C4 P3 111.4(3) .
C6 C5 P3 108.6(3) .
C5 C6 P4 109.1(3) .
C16 C11 C12 118.3(4) .
C16 C11 P1 123.3(4) .
C12 C11 P1 118.2(3) .
C13 C12 C11 120.5(5) .
C14 C13 C12 120.1(5) .
C15 C14 C13 120.6(5) .
C14 C15 C16 120.4(5) .
C15 C16 C11 120.1(5) .
C22 C21 C26 117.7(5) .
C22 C21 P1 122.7(4) .
C26 C21 P1 118.8(4) .
C21 C22 C23 122.3(5) .
C24 C23 C22 120.8(6) .
C23 C24 C25 118.7(6) .
C26 C25 C24 119.2(7) .
C25 C26 C21 118.7(7) .
C32 C31 C36 119.4(4) .
C32 C31 P2 122.2(4) .
C36 C31 P2 118.4(4) .
C31 C32 C33 119.8(5) .
C34 C33 C32 120.0(6) .
C35 C34 C33 120.8(5) .
C34 C35 C36 120.1(5) .
C35 C36 C31 120.0(6) .
C42 C41 C46 118.3(5) .
C42 C41 P3 119.0(4) .
C46 C41 P3 122.7(4) .
C41 C42 C43 120.6(6) .
C44 C43 C42 119.8(6) .
C45 C44 C43 120.3(6) .
C44 C45 C46 120.2(6) .
C41 C46 C45 120.8(6) .
C56 C51 C52 117.4(4) .
C56 C51 P4 120.3(3) .
C52 C51 P4 122.3(3) .
C53 C52 C51 121.0(5) .
C52 C53 C54 120.4(5) .
C55 C54 C53 119.0(4) .
C54 C55 C56 120.6(5) .
C55 C56 C51 121.6(5) .
C62 C61 C66 118.7(4) .
C62 C61 P4 121.3(3) .
C66 C61 P4 120.0(4) .
C63 C62 C61 120.4(5) .
C62 C63 C64 120.6(5) .
C65 C64 C63 119.8(5) .
C66 C65 C64 119.6(5) .
C65 C66 C61 121.0(5) .
N1 C71 C72 178.0(6) .
N2 C81 C82 178.1(6) .
N3 C91 C92 176.1(13) .
F3 B1 F2 114.5(5) .
F3 B1 F1 114.3(6) .
F2 B1 F1 113.3(6) .
F3 B1 F4 102.2(6) .
F2 B1 F4 104.8(5) .
F1 B1 F4 106.2(5) .
F7 B2 F6 113.0(8) .
F7 B2 F5 112.5(7) .
F6 B2 F5 110.4(6) .
F7 B2 F8 106.3(7) .
F6 B2 F8 105.3(7) .
F5 B2 F8 108.9(8) .
C100 C101 C102 108.8(11) .
C101 C100 C101 101.7(18) 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.943(3) .
Fe1 N2 1.955(4) .
Fe1 P2 2.2137(12) .
Fe1 P3 2.2246(12) .
Fe1 P1 2.2869(13) .
Fe1 P4 2.2981(13) .
P1 C1 1.821(5) .
P1 C11 1.821(5) .
P1 C21 1.828(5) .
P2 C31 1.816(5) .
P2 C3 1.828(5) .
P2 C2 1.836(5) .
P3 C41 1.815(5) .
P3 C5 1.830(5) .
P3 C4 1.841(4) .
P4 C51 1.820(4) .
P4 C61 1.826(5) .
P4 C6 1.835(4) .
N1 C71 1.132(6) .
N2 C81 1.124(6) .
N3 C91 1.125(11) .
C1 C2 1.524(7) .
C3 C4 1.522(6) .
C5 C6 1.523(7) .
C11 C16 1.393(6) .
C11 C12 1.405(7) .
C12 C13 1.376(7) .
C13 C14 1.375(7) .
C14 C15 1.362(8) .
C15 C16 1.391(7) .
C21 C22 1.330(7) .
C21 C26 1.421(8) .
C22 C23 1.398(8) .
C23 C24 1.313(9) .
C24 C25 1.420(11) .
C25 C26 1.403(10) .
C31 C32 1.387(8) .
C31 C36 1.404(6) .
C32 C33 1.393(7) .
C33 C34 1.384(8) .
C34 C35 1.364(9) .
C35 C36 1.388(7) .
C41 C42 1.371(7) .
C41 C46 1.377(7) .
C42 C43 1.408(9) .
C43 C44 1.364(9) .
C44 C45 1.348(9) .
C45 C46 1.403(8) .
C51 C56 1.379(6) .
C51 C52 1.404(6) .
C52 C53 1.376(6) .
C53 C54 1.387(7) .
C54 C55 1.373(7) .
C55 C56 1.379(6) .
C61 C62 1.384(7) .
C61 C66 1.414(6) .
C62 C63 1.376(7) .
C63 C64 1.398(7) .
C64 C65 1.385(8) .
C65 C66 1.375(7) .
C71 C72 1.457(6) .
C81 C82 1.450(7) .
C91 C92 1.345(11) .
B1 F3 1.329(8) .
B1 F2 1.349(7) .
B1 F1 1.373(7) .
B1 F4 1.442(8) .
B2 F7 1.309(10) .
B2 F6 1.326(9) .
B2 F5 1.355(8) .
B2 F8 1.383(11) .
C101 C100 1.400(15) .
C101 C102 1.561(13) .
C100 C101 1.400(15) 2_556
C120 N122 0.99(2) 7_556
C120 C121 0.99(2) 7_556
C120 C121 0.99(2) .
