#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301200.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_4301200
loop_
_publ_author_name
'Christine Sui-Seng'
'F. Nipa Haque'
'Alen Hadzovic'
'Anna-Maria Pütz'
'Valerie Reuss'
'Nils Meyer'
'Alan J. Lough'
'Marco Zimmer-De Iuliis'
'Robert H. Morris'
_publ_section_title
;
Synthesis and Characterization of Iron(II) Complexes with Tetradentate
Diiminodiphosphine or Diaminodiphosphine Ligands as Precatalysts for the
Hydrogenation of Acetophenone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              735
_journal_page_last               743
_journal_paper_doi               10.1021/ic801518h
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C56 H48 Fe N4 P2, 2(B F4)'
_chemical_formula_sum            'C56 H48 B2 F8 Fe N4 P2'
_chemical_formula_weight         1068.39
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.895(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3773(5)
_cell_length_b                   11.3226(4)
_cell_length_c                   20.5795(7)
_cell_measurement_reflns_used    22054
_cell_measurement_temperature    210(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     5207.6(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22054
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' '
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(17)
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10781
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                7801
_reflns_number_total             10781
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801518h_si_002_5.cif
_cod_data_source_block           Complex_6_(k08147r)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4301200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+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
Fe1 Fe 0.18962(2) 0.54515(8) 0.72820(2) 0.03463(16) Uani 1 1 d . . .
P1 P 0.21745(5) 0.64315(12) 0.82134(5) 0.0443(3) Uani 1 1 d . . .
P2 P 0.15958(5) 0.36730(11) 0.76536(5) 0.0378(2) Uani 1 1 d . . .
N1 N 0.21911(14) 0.6867(3) 0.68026(15) 0.0367(7) Uani 1 1 d . . .
N2 N 0.16413(14) 0.4944(3) 0.63681(15) 0.0350(7) Uani 1 1 d . . .
N3 N 0.26909(15) 0.4856(3) 0.72310(16) 0.0389(8) Uani 1 1 d . . .
N4 N 0.10904(16) 0.6011(3) 0.73382(16) 0.0392(8) Uani 1 1 d . . .
C1 C 0.18970(17) 0.6945(4) 0.61279(19) 0.0385(9) Uani 1 1 d . . .
H1A H 0.2159 0.7428 0.5860 0.046 Uiso 1 1 calc R . .
C2 C 0.18968(17) 0.5705(4) 0.58627(18) 0.0397(10) Uani 1 1 d . . .
H2A H 0.1621 0.5682 0.5471 0.048 Uiso 1 1 calc R . .
C3 C 0.25190(18) 0.5269(4) 0.56632(18) 0.0426(10) Uani 1 1 d . . .
C4 C 0.2642(2) 0.4066(5) 0.5677(2) 0.0525(12) Uani 1 1 d . . .
H4A H 0.2360 0.3537 0.5835 0.063 Uiso 1 1 calc R . .
C5 C 0.3179(2) 0.3638(5) 0.5457(2) 0.0654(14) Uani 1 1 d . . .
H5A H 0.3253 0.2821 0.5463 0.078 Uiso 1 1 calc R . .
C6 C 0.3606(2) 0.4401(6) 0.5231(3) 0.0692(15) Uani 1 1 d . . .
H6A H 0.3971 0.4111 0.5091 0.083 Uiso 1 1 calc R . .
C7 C 0.3483(2) 0.5589(7) 0.5216(3) 0.0756(16) Uani 1 1 d . . .
H7A H 0.3765 0.6120 0.5059 0.091 Uiso 1 1 calc R . .
C8 C 0.2940(2) 0.6015(5) 0.5432(3) 0.0642(14) Uani 1 1 d . . .
H8A H 0.2863 0.6831 0.5419 0.077 Uiso 1 1 calc R . .
C9 C 0.12974(19) 0.7566(4) 0.6142(2) 0.0424(9) Uani 1 1 d . . .
C10 C 0.1286(2) 0.8651(5) 0.6450(2) 0.0548(11) Uani 1 1 d . . .
H10A H 0.1635 0.8952 0.6662 0.066 Uiso 1 1 calc R . .
C11 C 0.0751(2) 0.9303(5) 0.6445(3) 0.0693(15) Uani 1 1 d . . .
H11A H 0.0745 1.0036 0.6658 0.083 Uiso 1 1 calc R . .
C12 C 0.0246(2) 0.8890(5) 0.6138(3) 0.0651(14) Uani 1 1 d . . .
H12A H -0.0108 0.9340 0.6132 0.078 Uiso 1 1 calc R . .
C13 C 0.0252(2) 0.7812(5) 0.5835(2) 0.0542(12) Uani 1 1 d . . .
H13A H -0.0102 0.7514 0.5631 0.065 Uiso 1 1 calc R . .
C14 C 0.0776(2) 0.7153(5) 0.5828(2) 0.0504(11) Uani 1 1 d . . .
H14A H 0.0777 0.6425 0.5609 0.060 Uiso 1 1 calc R . .
C15 C 0.26688(18) 0.7472(4) 0.69003(19) 0.0404(9) Uani 1 1 d . . .
H15A H 0.2791 0.7912 0.6544 0.048 Uiso 1 1 calc R . .
C16 C 0.30463(19) 0.7565(4) 0.7492(2) 0.0431(10) Uani 1 1 d . . .
C17 C 0.35780(19) 0.8178(4) 0.7440(2) 0.0503(11) Uani 1 1 d . . .
H17A H 0.3696 0.8403 0.7026 0.060 Uiso 1 1 calc R . .
C18 C 0.3939(2) 0.8466(5) 0.7979(3) 0.0667(15) Uani 1 1 d . . .
H18A H 0.4312 0.8830 0.7930 0.080 Uiso 1 1 calc R . .
C19 C 0.3751(3) 0.8221(6) 0.8578(3) 0.082(2) Uani 1 1 d . . .
H19A H 0.3971 0.8495 0.8949 0.098 Uiso 1 1 calc R . .
C20 C 0.3234(3) 0.7565(6) 0.8645(3) 0.0698(16) Uani 1 1 d . . .
H20A H 0.3123 0.7361 0.9065 0.084 Uiso 1 1 calc R . .
C21 C 0.2874(2) 0.7200(4) 0.8114(2) 0.0494(11) Uani 1 1 d . . .
C22 C 0.12115(18) 0.4262(4) 0.6157(2) 0.0409(9) Uani 1 1 d . . .
H22A H 0.1136 0.4257 0.5704 0.049 Uiso 1 1 calc R . .
C23 C 0.08315(17) 0.3506(4) 0.6523(2) 0.0406(9) Uani 1 1 d . . .
C24 C 0.0336(2) 0.3042(4) 0.6156(2) 0.0529(12) Uani 1 1 d . . .
H24A H 0.0279 0.3236 0.5713 0.064 Uiso 1 1 calc R . .
C25 C -0.0068(2) 0.2296(5) 0.6448(3) 0.0614(14) Uani 1 1 d . . .
H25A H -0.0401 0.1998 0.6204 0.074 Uiso 1 1 calc R . .
C26 C 0.0023(2) 0.1995(4) 0.7098(3) 0.0575(13) Uani 1 1 d . . .
H26A H -0.0250 0.1493 0.7295 0.069 Uiso 1 1 calc R . .
C27 C 0.05134(19) 0.2433(4) 0.7461(2) 0.0479(10) Uani 1 1 d . . .
H27A H 0.0570 0.2220 0.7902 0.057 Uiso 1 1 calc R . .
C28 C 0.09219(17) 0.3179(4) 0.7185(2) 0.0395(9) Uani 1 1 d . . .
C31 C 0.21237(18) 0.2492(4) 0.7485(2) 0.0442(10) Uani 1 1 d . . .
C32 C 0.2057(2) 0.1860(4) 0.6900(3) 0.0543(12) Uani 1 1 d . . .
H32A H 0.1706 0.1960 0.6635 0.065 Uiso 1 1 calc R . .
C33 C 0.2496(3) 0.1091(5) 0.6702(3) 0.0744(17) Uani 1 1 d . . .
H33A H 0.2450 0.0688 0.6303 0.089 Uiso 1 1 calc R . .
C34 C 0.3004(3) 0.0932(6) 0.7111(4) 0.095(2) Uani 1 1 d . . .
H34A H 0.3310 0.0429 0.6981 0.114 Uiso 1 1 calc R . .
C35 C 0.3066(2) 0.1505(7) 0.7707(4) 0.087(2) Uani 1 1 d . . .
H35A H 0.3399 0.1354 0.7991 0.104 Uiso 1 1 calc R . .
C36 C 0.2630(2) 0.2306(5) 0.7880(3) 0.0609(13) Uani 1 1 d . . .
H36A H 0.2681 0.2726 0.8272 0.073 Uiso 1 1 calc R . .
C37 C 0.0604(2) 0.6288(4) 0.7349(2) 0.0460(10) Uani 1 1 d . . .
C38 C -0.0023(2) 0.6637(6) 0.7389(3) 0.0736(16) Uani 1 1 d . . .
H38A H -0.0272 0.6141 0.7103 0.110 Uiso 1 1 calc R . .
H38B H -0.0070 0.7456 0.7258 0.110 Uiso 1 1 calc R . .
H38C H -0.0141 0.6547 0.7833 0.110 Uiso 1 1 calc R . .
C39 C 0.3167(2) 0.4532(5) 0.7186(2) 0.0482(11) Uani 1 1 d . . .
C40 C 0.3774(2) 0.4084(6) 0.7122(3) 0.0788(18) Uani 1 1 d . . .
H40A H 0.3887 0.3598 0.7496 0.118 Uiso 1 1 calc R . .
H40B H 0.4049 0.4742 0.7098 0.118 Uiso 1 1 calc R . .
H40C H 0.3787 0.3614 0.6729 0.118 Uiso 1 1 calc R . .
C41 C 0.1361(2) 0.3439(4) 0.8481(2) 0.0479(11) Uani 1 1 d . . .
C42 C 0.0896(2) 0.4174(5) 0.8684(2) 0.0585(12) Uani 1 1 d . . .
H42A H 0.0761 0.4810 0.8422 0.070 Uiso 1 1 calc R . .
C43 C 0.0642(3) 0.3955(6) 0.9264(3) 0.0769(17) Uani 1 1 d . . .
H43A H 0.0332 0.4448 0.9396 0.092 Uiso 1 1 calc R . .
C44 C 0.0826(3) 0.3051(7) 0.9652(3) 0.0840(19) Uani 1 1 d . . .
H44A H 0.0633 0.2893 1.0038 0.101 Uiso 1 1 calc R . .
C45 C 0.1300(3) 0.2359(7) 0.9474(3) 0.091(2) Uani 1 1 d . . .
H45A H 0.1444 0.1755 0.9754 0.109 Uiso 1 1 calc R . .
C46 C 0.1566(2) 0.2546(5) 0.8886(2) 0.0621(13) Uani 1 1 d . . .
H46A H 0.1885 0.2065 0.8767 0.075 Uiso 1 1 calc R . .
C51 C 0.1673(2) 0.7649(5) 0.8364(2) 0.0538(12) Uani 1 1 d . . .
C52 C 0.1803(3) 0.8794(5) 0.8142(2) 0.0601(13) Uani 1 1 d . . .
H52A H 0.2172 0.8943 0.7961 0.072 Uiso 1 1 calc R . .
C53 C 0.1397(3) 0.9691(6) 0.8187(3) 0.0834(19) Uani 1 1 d . . .
H53A H 0.1483 1.0439 0.8017 0.100 Uiso 1 1 calc R . .
C54 C 0.0876(3) 0.9514(6) 0.8472(4) 0.099(2) Uani 1 1 d . . .
H54A H 0.0606 1.0142 0.8516 0.119 Uiso 1 1 calc R . .
C55 C 0.0743(3) 0.8411(6) 0.8699(4) 0.102(3) Uani 1 1 d . . .
H55A H 0.0377 0.8290 0.8895 0.123 Uiso 1 1 calc R . .
C56 C 0.1133(3) 0.7476(5) 0.8647(3) 0.0720(16) Uani 1 1 d . . .
H56A H 0.1032 0.6726 0.8804 0.086 Uiso 1 1 calc R . .
C61 C 0.2360(2) 0.5632(5) 0.8989(2) 0.0623(15) Uani 1 1 d . . .
C62 C 0.2078(3) 0.5864(7) 0.9560(2) 0.098(3) Uani 1 1 d . . .
H62 H 0.1777 0.6438 0.9585 0.118 Uiso 1 1 calc R . .
C63 C 0.2287(3) 0.5139(7) 1.0131(3) 0.093(2) Uani 1 1 d . . .
H63A H 0.2117 0.5235 1.0536 0.112 Uiso 1 1 calc R . .
C64 C 0.2727(4) 0.4341(7) 1.0054(4) 0.096(2) Uani 1 1 d . . .
H64A H 0.2851 0.3888 1.0420 0.115 Uiso 1 1 calc R . .
C65 C 0.2994(3) 0.4147(7) 0.9509(3) 0.0843(18) Uani 1 1 d . . .
H65A H 0.3301 0.3582 0.9491 0.101 Uiso 1 1 calc R . .
C66 C 0.2815(3) 0.4788(6) 0.8969(3) 0.0749(16) Uani 1 1 d . . .
H66A H 0.3002 0.4657 0.8577 0.090 Uiso 1 1 calc R . .
F1 F 0.07588(14) 0.4835(3) 0.36227(13) 0.0740(9) Uani 1 1 d D . .
F2 F 0.0705(2) 0.4410(7) 0.46767(18) 0.214(4) Uani 1 1 d D . .
F3 F 0.1547(3) 0.4142(5) 0.4179(2) 0.160(3) Uani 1 1 d D . .
F4 F 0.1218(2) 0.5890(4) 0.4402(2) 0.1377(19) Uani 1 1 d D . .
B1 B 0.1064(3) 0.4763(6) 0.4226(2) 0.0674(18) Uani 1 1 d D . .
F5 F 0.3716(4) 0.1100(9) 0.9041(5) 0.359(8) Uani 1 1 d D . .
F6 F 0.4359(4) 0.2203(10) 0.9636(3) 0.289(6) Uani 1 1 d D . .
F7 F 0.4672(3) 0.1053(7) 0.8853(4) 0.227(4) Uani 1 1 d D . .
F8 F 0.4166(3) 0.2656(6) 0.8646(4) 0.193(3) Uani 1 1 d D . .
B2 B 0.4251(3) 0.1721(7) 0.9060(4) 0.142(6) Uani 1 1 d 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'
B B 0.0013 0.0007 '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'
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'
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
N3 Fe1 N4 178.57(16) . . ?
N3 Fe1 N1 85.69(14) . . ?
N4 Fe1 N1 95.68(14) . . ?
N3 Fe1 N2 93.91(13) . . ?
N4 Fe1 N2 85.87(13) . . ?
N1 Fe1 N2 81.61(13) . . ?
N3 Fe1 P2 89.88(11) . . ?
N4 Fe1 P2 88.71(11) . . ?
N1 Fe1 P2 169.52(10) . . ?
N2 Fe1 P2 89.25(10) . . ?
N3 Fe1 P1 90.15(11) . . ?
N4 Fe1 P1 90.36(10) . . ?
N1 Fe1 P1 86.68(10) . . ?
N2 Fe1 P1 167.26(10) . . ?
P2 Fe1 P1 102.84(4) . . ?
C21 P1 C51 101.6(2) . . ?
C21 P1 C61 100.0(2) . . ?
C51 P1 C61 109.6(2) . . ?
C21 P1 Fe1 109.89(15) . . ?
C51 P1 Fe1 111.64(16) . . ?
C61 P1 Fe1 121.65(17) . . ?
C41 P2 C31 106.9(2) . . ?
C41 P2 C28 100.3(2) . . ?
C31 P2 C28 101.4(2) . . ?
C41 P2 Fe1 123.18(15) . . ?
C31 P2 Fe1 112.31(14) . . ?
C28 P2 Fe1 110.07(14) . . ?
C15 N1 C1 115.9(3) . . ?
C15 N1 Fe1 130.0(3) . . ?
C1 N1 Fe1 111.1(2) . . ?
C22 N2 C2 114.7(3) . . ?
C22 N2 Fe1 130.8(3) . . ?
C2 N2 Fe1 112.7(2) . . ?
C39 N3 Fe1 177.6(4) . . ?
C37 N4 Fe1 176.0(4) . . ?
C2 C1 N1 105.7(3) . . ?
C2 C1 C9 117.1(3) . . ?
N1 C1 C9 110.8(3) . . ?
N2 C2 C1 106.2(3) . . ?
N2 C2 C3 112.5(3) . . ?
C1 C2 C3 114.1(3) . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 C2 122.6(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 120.6(5) . . ?
C6 C5 C4 120.9(5) . . ?
C7 C6 C5 118.6(5) . . ?
C6 C7 C8 120.3(6) . . ?
C3 C8 C7 121.5(6) . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 C1 117.2(4) . . ?
C14 C9 C1 124.0(4) . . ?
C9 C10 C11 119.9(5) . . ?
C12 C11 C10 121.0(5) . . ?
C11 C12 C13 119.6(5) . . ?
C12 C13 C14 120.6(5) . . ?
C9 C14 C13 120.3(5) . . ?
N1 C15 C16 128.2(4) . . ?
C17 C16 C21 119.3(4) . . ?
C17 C16 C15 115.9(4) . . ?
C21 C16 C15 124.3(4) . . ?
C18 C17 C16 121.8(5) . . ?
C19 C18 C17 119.3(5) . . ?
C18 C19 C20 120.0(5) . . ?
C21 C20 C19 122.3(5) . . ?
C20 C21 C16 116.9(4) . . ?
C20 C21 P1 121.6(4) . . ?
C16 C21 P1 121.2(3) . . ?
N2 C22 C23 128.9(4) . . ?
C24 C23 C28 119.2(4) . . ?
C24 C23 C22 114.2(4) . . ?
C28 C23 C22 126.6(4) . . ?
C25 C24 C23 120.3(5) . . ?
C26 C25 C24 119.8(4) . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 C26 121.1(5) . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 P2 120.7(3) . . ?
C23 C28 P2 119.9(3) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P2 121.3(4) . . ?
C32 C31 P2 119.7(3) . . ?
C33 C32 C31 121.8(5) . . ?
C32 C33 C34 118.1(7) . . ?
C35 C34 C33 121.0(6) . . ?
C34 C35 C36 119.4(5) . . ?
C31 C36 C35 121.1(6) . . ?
N4 C37 C38 177.9(5) . . ?
N3 C39 C40 178.4(6) . . ?
C46 C41 C42 118.9(4) . . ?
C46 C41 P2 124.7(4) . . ?
C42 C41 P2 116.2(4) . . ?
C43 C42 C41 119.7(5) . . ?
C44 C43 C42 121.6(6) . . ?
C43 C44 C45 119.3(5) . . ?
C44 C45 C46 120.7(6) . . ?
C41 C46 C45 119.7(6) . . ?
C56 C51 C52 117.8(5) . . ?
C56 C51 P1 121.7(4) . . ?
C52 C51 P1 120.3(4) . . ?
C53 C52 C51 120.9(5) . . ?
C54 C53 C52 120.7(6) . . ?
C53 C54 C55 119.5(6) . . ?
C54 C55 C56 121.6(6) . . ?
C55 C56 C51 119.6(6) . . ?
C62 C61 C66 121.1(6) . . ?
C62 C61 P1 122.9(5) . . ?
C66 C61 P1 116.0(4) . . ?
C61 C62 C63 115.2(7) . . ?
C64 C63 C62 118.6(6) . . ?
C65 C64 C63 125.2(7) . . ?
C64 C65 C66 118.3(7) . . ?
C65 C66 C61 121.5(6) . . ?
F3 B1 F2 115.3(7) . . ?
F3 B1 F4 108.9(5) . . ?
F2 B1 F4 104.6(6) . . ?
F3 B1 F1 109.8(4) . . ?
F2 B1 F1 110.9(4) . . ?
F4 B1 F1 106.8(6) . . ?
F7 B2 F6 115.7(7) . . ?
F7 B2 F8 109.1(5) . . ?
F6 B2 F8 104.7(6) . . ?
F7 B2 F5 109.6(5) . . ?
F6 B2 F5 110.8(5) . . ?
F8 B2 F5 106.3(6) . . ?
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 N3 1.910(4) . ?
Fe1 N4 1.920(4) . ?
Fe1 N1 2.011(3) . ?
Fe1 N2 2.021(3) . ?
Fe1 P2 2.2679(12) . ?
Fe1 P1 2.2742(12) . ?
P1 C21 1.812(5) . ?
P1 C51 1.814(5) . ?
P1 C61 1.864(5) . ?
P2 C41 1.826(5) . ?
P2 C31 1.829(4) . ?
P2 C28 1.836(4) . ?
N1 C15 1.277(5) . ?
N1 C1 1.509(5) . ?
N2 C22 1.291(5) . ?
N2 C2 1.487(5) . ?
N3 C39 1.136(5) . ?
N4 C37 1.135(5) . ?
C1 C2 1.506(6) . ?
C1 C9 1.517(5) . ?
C2 C3 1.552(6) . ?
C3 C8 1.368(7) . ?
C3 C4 1.389(7) . ?
C4 C5 1.392(7) . ?
C5 C6 1.386(9) . ?
C6 C7 1.373(10) . ?
C7 C8 1.401(7) . ?
C9 C10 1.383(7) . ?
C9 C14 1.386(6) . ?
C10 C11 1.406(7) . ?
C11 C12 1.350(8) . ?
C12 C13 1.372(8) . ?
C13 C14 1.391(6) . ?
C15 C16 1.450(6) . ?
C16 C17 1.386(6) . ?
C16 C21 1.416(6) . ?
C17 C18 1.378(7) . ?
C18 C19 1.351(8) . ?
C19 C20 1.389(8) . ?
C20 C21 1.387(7) . ?
C22 C23 1.444(6) . ?
C23 C24 1.411(6) . ?
C23 C28 1.416(6) . ?
C24 C25 1.396(7) . ?
C25 C26 1.386(8) . ?
C26 C27 1.388(7) . ?
C27 C28 1.387(6) . ?
C31 C36 1.377(6) . ?
C31 C32 1.401(7) . ?
C32 C33 1.388(7) . ?
C33 C34 1.392(10) . ?
C34 C35 1.389(10) . ?
C35 C36 1.390(9) . ?
C37 C38 1.463(6) . ?
C39 C40 1.461(7) . ?
C41 C46 1.375(7) . ?
C41 C42 1.413(7) . ?
C42 C43 1.372(7) . ?
C43 C44 1.349(9) . ?
C44 C45 1.383(10) . ?
C45 C46 1.393(8) . ?
C51 C56 1.382(7) . ?
C51 C52 1.410(7) . ?
C52 C53 1.368(8) . ?
C53 C54 1.346(9) . ?
C54 C55 1.371(10) . ?
C55 C56 1.380(9) . ?
C61 C62 1.386(8) . ?
C61 C66 1.398(8) . ?
C62 C63 1.489(9) . ?
C63 C64 1.350(10) . ?
C64 C65 1.317(10) . ?
C65 C66 1.371(9) . ?
F1 B1 1.389(6) . ?
F2 B1 1.319(6) . ?
F3 B1 1.298(8) . ?
F4 B1 1.366(8) . ?
F5 B2 1.389(6) . ?
F6 B2 1.317(7) . ?
F7 B2 1.296(8) . ?
F8 B2 1.366(8) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.047 0.000 140 25 ' '
2 0.000 0.097 0.500 22 2 ' '
3 0.500 0.547 0.000 140 25 ' '
4 0.500 0.597 0.500 22 2 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336724
