#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301201.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_4301201
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 ad
_chemical_formula_moiety         'C44 H44 Fe N4 P2, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C46 H47 B2 F8 Fe N5 P2'
_chemical_formula_weight         961.30
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.936(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5831(6)
_cell_length_b                   13.6522(10)
_cell_length_c                   13.7334(8)
_cell_measurement_reflns_used    14391
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2244.6(2)
_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    'SHELXTL V6.1'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker-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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14391
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.890
_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    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5189
_reflns_number_total             8383
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801518h_si_002_6.cif
_cod_data_source_block           Complex_7a_(k0788)
_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      'P 21'
_cod_database_code               4301201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.39779(5) 0.07297(5) 0.27880(5) 0.02609(17) Uani 1 1 d . . .
P1 P 0.22406(10) 0.12098(10) 0.16838(10) 0.0276(3) Uani 1 1 d . . .
P2 P 0.43651(10) -0.06639(10) 0.19884(9) 0.0261(3) Uani 1 1 d . . .
N1 N 0.3942(3) 0.1946(3) 0.3675(3) 0.0289(10) Uani 1 1 d . . .
H1 H 0.4246 0.2456 0.3399 0.035 Uiso 1 1 calc R . .
N2 N 0.5499(3) 0.0487(3) 0.3919(3) 0.0272(10) Uani 1 1 d . . .
H2 H 0.5367 -0.0002 0.4339 0.033 Uiso 1 1 calc R . .
N3 N 0.3224(3) 0.0002(3) 0.3571(3) 0.0301(10) Uani 1 1 d . . .
N4 N 0.4713(3) 0.1494(3) 0.2044(3) 0.0270(10) Uani 1 1 d . . .
C1 C 0.4734(4) 0.1772(4) 0.4722(3) 0.0341(13) Uani 1 1 d . . .
H1A H 0.4421 0.1286 0.5095 0.041 Uiso 1 1 calc R . .
H1B H 0.4877 0.2390 0.5120 0.041 Uiso 1 1 calc R . .
C2 C 0.5796(4) 0.1392(4) 0.4572(4) 0.0363(13) Uani 1 1 d . . .
H2A H 0.6124 0.1892 0.4229 0.044 Uiso 1 1 calc R . .
H2B H 0.6347 0.1232 0.5241 0.044 Uiso 1 1 calc R . .
C3 C 0.2866(4) 0.2314(4) 0.3752(4) 0.0361(13) Uani 1 1 d . . .
H3A H 0.3001 0.2721 0.4375 0.043 Uiso 1 1 calc R . .
H3B H 0.2389 0.1754 0.3810 0.043 Uiso 1 1 calc R . .
C4 C 0.6476(4) 0.0169(4) 0.3633(4) 0.0315(12) Uani 1 1 d . . .
H4A H 0.7166 0.0349 0.4183 0.038 Uiso 1 1 calc R . .
H4B H 0.6485 0.0512 0.3000 0.038 Uiso 1 1 calc R . .
C5 C 0.2686(4) -0.0392(4) 0.3991(4) 0.0388(14) Uani 1 1 d . . .
C6 C 0.1989(5) -0.0883(5) 0.4503(4) 0.058(2) Uani 1 1 d . . .
H6A H 0.1547 -0.0396 0.4734 0.086 Uiso 1 1 calc R . .
H6B H 0.2462 -0.1244 0.5095 0.086 Uiso 1 1 calc R . .
H6C H 0.1487 -0.1340 0.4028 0.086 Uiso 1 1 calc R . .
C7 C 0.5155(4) 0.1941(4) 0.1577(4) 0.0317(13) Uani 1 1 d . . .
C8 C 0.5695(5) 0.2481(5) 0.0939(5) 0.0563(18) Uani 1 1 d . . .
H8A H 0.6016 0.2017 0.0563 0.085 Uiso 1 1 calc R . .
H8B H 0.6290 0.2894 0.1375 0.085 Uiso 1 1 calc R . .
H8C H 0.5142 0.2893 0.0454 0.085 Uiso 1 1 calc R . .
C11 C 0.1938(4) 0.2504(4) 0.1839(4) 0.0317(12) Uani 1 1 d . . .
C12 C 0.1395(4) 0.3111(4) 0.1015(4) 0.0344(13) Uani 1 1 d . . .
H12A H 0.1129 0.2839 0.0348 0.041 Uiso 1 1 calc R . .
C13 C 0.1238(4) 0.4092(4) 0.1149(4) 0.0417(15) Uani 1 1 d . . .
H13A H 0.0891 0.4492 0.0572 0.050 Uiso 1 1 calc R . .
C14 C 0.1586(4) 0.4504(4) 0.2129(4) 0.0436(15) Uani 1 1 d . . .
H14A H 0.1480 0.5181 0.2228 0.052 Uiso 1 1 calc R . .
C15 C 0.2091(4) 0.3895(4) 0.2953(4) 0.0382(14) Uani 1 1 d . . .
H15A H 0.2312 0.4163 0.3624 0.046 Uiso 1 1 calc R . .
C16 C 0.2284(4) 0.2909(4) 0.2828(4) 0.0312(13) Uani 1 1 d . . .
C21 C 0.5512(4) -0.1402(4) 0.2815(3) 0.0292(12) Uani 1 1 d . . .
C22 C 0.5558(4) -0.2407(4) 0.2718(4) 0.0315(12) Uani 1 1 d . . .
H22A H 0.4921 -0.2742 0.2296 0.038 Uiso 1 1 calc R . .
C23 C 0.6508(4) -0.2941(4) 0.3219(4) 0.0326(13) Uani 1 1 d . . .
H23A H 0.6509 -0.3634 0.3151 0.039 Uiso 1 1 calc R . .
C24 C 0.7458(4) -0.2460(4) 0.3821(4) 0.0360(13) Uani 1 1 d . . .
H24A H 0.8125 -0.2814 0.4139 0.043 Uiso 1 1 calc R . .
C25 C 0.7413(4) -0.1463(4) 0.3945(4) 0.0335(13) Uani 1 1 d . . .
H25A H 0.8050 -0.1133 0.4375 0.040 Uiso 1 1 calc R . .
C26 C 0.6459(4) -0.0923(4) 0.3459(3) 0.0276(12) Uani 1 1 d . . .
C31 C 0.1002(4) 0.0606(4) 0.1867(3) 0.0311(12) Uani 1 1 d . . .
C32 C 0.0222(4) 0.1140(4) 0.2181(4) 0.0422(14) Uani 1 1 d . . .
H32A H 0.0293 0.1831 0.2253 0.051 Uiso 1 1 calc R . .
C33 C -0.0659(4) 0.0665(6) 0.2388(4) 0.0515(15) Uani 1 1 d . . .
H33A H -0.1188 0.1035 0.2601 0.062 Uiso 1 1 calc R . .
C34 C -0.0774(4) -0.0325(5) 0.2290(4) 0.0502(17) Uani 1 1 d . . .
H34A H -0.1370 -0.0645 0.2448 0.060 Uiso 1 1 calc R . .
C35 C -0.0020(4) -0.0862(4) 0.1959(4) 0.0398(14) Uani 1 1 d . . .
H35A H -0.0114 -0.1550 0.1872 0.048 Uiso 1 1 calc R . .
C36 C 0.0862(4) -0.0410(4) 0.1757(4) 0.0358(13) Uani 1 1 d . . .
H36A H 0.1382 -0.0789 0.1541 0.043 Uiso 1 1 calc R . .
C41 C 0.2019(4) 0.1176(4) 0.0308(4) 0.0281(11) Uani 1 1 d . . .
C42 C 0.2583(4) 0.1852(4) -0.0118(4) 0.0307(12) Uani 1 1 d . . .
H42A H 0.3084 0.2307 0.0312 0.037 Uiso 1 1 calc R . .
C43 C 0.2414(4) 0.1864(4) -0.1177(4) 0.0351(13) Uani 1 1 d . . .
H43A H 0.2794 0.2332 -0.1460 0.042 Uiso 1 1 calc R . .
C44 C 0.1698(4) 0.1198(4) -0.1810(4) 0.0392(14) Uani 1 1 d . . .
H44A H 0.1580 0.1209 -0.2527 0.047 Uiso 1 1 calc R . .
C45 C 0.1157(4) 0.0520(4) -0.1392(4) 0.0392(14) Uani 1 1 d . . .
H45A H 0.0669 0.0059 -0.1825 0.047 Uiso 1 1 calc R . .
C46 C 0.1314(4) 0.0499(4) -0.0350(3) 0.0341(13) Uani 1 1 d . . .
H46A H 0.0939 0.0019 -0.0077 0.041 Uiso 1 1 calc R . .
C51 C 0.3267(4) -0.1595(4) 0.1565(4) 0.0291(12) Uani 1 1 d . . .
C52 C 0.2971(4) -0.2105(4) 0.2330(4) 0.0333(13) Uani 1 1 d . . .
H52A H 0.3382 -0.1996 0.3028 0.040 Uiso 1 1 calc R . .
C53 C 0.2091(5) -0.2764(4) 0.2086(4) 0.0461(15) Uani 1 1 d . . .
H53A H 0.1897 -0.3102 0.2611 0.055 Uiso 1 1 calc R . .
C54 C 0.1496(5) -0.2923(4) 0.1065(5) 0.0504(17) Uani 1 1 d . . .
H54A H 0.0889 -0.3371 0.0893 0.061 Uiso 1 1 calc R . .
C55 C 0.1778(4) -0.2433(4) 0.0292(4) 0.0418(15) Uani 1 1 d . . .
H55A H 0.1371 -0.2554 -0.0404 0.050 Uiso 1 1 calc R . .
C56 C 0.2655(4) -0.1767(4) 0.0537(4) 0.0353(13) Uani 1 1 d . . .
H56A H 0.2842 -0.1428 0.0008 0.042 Uiso 1 1 calc R . .
C61 C 0.4926(4) -0.0454(4) 0.0912(3) 0.0271(11) Uani 1 1 d . . .
C62 C 0.6042(4) -0.0638(4) 0.1013(4) 0.0341(13) Uani 1 1 d . . .
H62A H 0.6512 -0.0917 0.1630 0.041 Uiso 1 1 calc R . .
C63 C 0.6482(4) -0.0419(4) 0.0221(4) 0.0436(15) Uani 1 1 d . . .
H63A H 0.7252 -0.0534 0.0313 0.052 Uiso 1 1 calc R . .
C64 C 0.5815(4) -0.0036(4) -0.0696(4) 0.0420(14) Uani 1 1 d . . .
H64A H 0.6117 0.0105 -0.1235 0.050 Uiso 1 1 calc R . .
C65 C 0.4689(4) 0.0139(4) -0.0814(4) 0.0392(14) Uani 1 1 d . . .
H65A H 0.4217 0.0391 -0.1443 0.047 Uiso 1 1 calc R . .
C66 C 0.4254(4) -0.0051(4) -0.0017(4) 0.0333(13) Uani 1 1 d . . .
H66A H 0.3492 0.0093 -0.0101 0.040 Uiso 1 1 calc R . .
B1 B 0.5008(5) -0.0508(5) 0.6462(5) 0.0412(17) Uani 1 1 d . . .
F1 F 0.3905(3) -0.0233(3) 0.6282(3) 0.0647(10) Uani 1 1 d . . .
F2 F 0.5677(3) 0.0269(2) 0.6837(2) 0.0579(10) Uani 1 1 d . . .
F3 F 0.5150(3) -0.0848(2) 0.5549(2) 0.0548(9) Uani 1 1 d . . .
F4 F 0.5251(3) -0.1287(2) 0.7162(2) 0.0501(9) Uani 1 1 d . . .
B2 B 0.9302(6) 0.1358(5) 0.5506(5) 0.0478(18) Uani 1 1 d . . .
F5 F 0.8766(3) 0.0692(4) 0.5924(3) 0.0878(13) Uani 1 1 d . . .
F6 F 0.9636(3) 0.2164(3) 0.6134(3) 0.0844(13) Uani 1 1 d . . .
F7 F 1.0270(3) 0.0962(3) 0.5387(3) 0.0864(14) Uani 1 1 d . . .
F8 F 0.8597(3) 0.1680(3) 0.4587(3) 0.0841(14) Uani 1 1 d . . .
N1S N 0.8286(5) 0.3151(5) 0.2209(5) 0.086(2) Uani 1 1 d . . .
C1S C 0.8942(5) 0.3306(5) 0.2986(5) 0.0589(19) Uani 1 1 d . . .
C2S C 0.9786(5) 0.3491(5) 0.3933(4) 0.0605(19) Uani 1 1 d . . .
H2S1 H 1.0474 0.3151 0.3941 0.091 Uiso 1 1 calc R . .
H2S2 H 0.9535 0.3253 0.4499 0.091 Uiso 1 1 calc R . .
H2S3 H 0.9929 0.4197 0.4011 0.091 Uiso 1 1 calc R . .
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'
Fe Fe 0.3463 0.8444 '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'
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N3 177.67(19) . . ?
N4 Fe1 N1 88.77(17) . . ?
N3 Fe1 N1 88.91(17) . . ?
N4 Fe1 N2 90.03(15) . . ?
N3 Fe1 N2 89.94(16) . . ?
N1 Fe1 N2 82.56(15) . . ?
N4 Fe1 P2 89.29(13) . . ?
N3 Fe1 P2 93.04(13) . . ?
N1 Fe1 P2 169.16(11) . . ?
N2 Fe1 P2 86.78(11) . . ?
N4 Fe1 P1 90.60(11) . . ?
N3 Fe1 P1 89.06(12) . . ?
N1 Fe1 P1 88.36(11) . . ?
N2 Fe1 P1 170.89(12) . . ?
P2 Fe1 P1 102.32(5) . . ?
C41 P1 C11 100.0(2) . . ?
C41 P1 C31 105.3(2) . . ?
C11 P1 C31 101.5(2) . . ?
C41 P1 Fe1 118.62(15) . . ?
C11 P1 Fe1 112.40(16) . . ?
C31 P1 Fe1 116.49(16) . . ?
C51 P2 C21 100.8(2) . . ?
C51 P2 C61 106.9(2) . . ?
C21 P2 C61 99.1(2) . . ?
C51 P2 Fe1 118.02(17) . . ?
C21 P2 Fe1 113.37(16) . . ?
C61 P2 Fe1 116.06(16) . . ?
C3 N1 C1 109.8(4) . . ?
C3 N1 Fe1 120.1(3) . . ?
C1 N1 Fe1 108.1(3) . . ?
C4 N2 C2 109.1(4) . . ?
C4 N2 Fe1 120.0(3) . . ?
C2 N2 Fe1 108.4(3) . . ?
C5 N3 Fe1 173.9(4) . . ?
C7 N4 Fe1 178.5(4) . . ?
N1 C1 C2 106.2(4) . . ?
N2 C2 C1 107.3(4) . . ?
N1 C3 C16 110.2(4) . . ?
N2 C4 C26 111.2(4) . . ?
N3 C5 C6 178.9(6) . . ?
N4 C7 C8 177.2(6) . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 P1 122.9(4) . . ?
C16 C11 P1 118.6(4) . . ?
C13 C12 C11 121.6(5) . . ?
C12 C13 C14 120.3(5) . . ?
C15 C14 C13 118.2(5) . . ?
C16 C15 C14 122.2(5) . . ?
C15 C16 C11 119.2(5) . . ?
C15 C16 C3 118.8(5) . . ?
C11 C16 C3 122.0(5) . . ?
C22 C21 C26 118.0(4) . . ?
C22 C21 P2 122.2(4) . . ?
C26 C21 P2 119.0(4) . . ?
C21 C22 C23 122.0(5) . . ?
C22 C23 C24 119.8(5) . . ?
C25 C24 C23 118.7(5) . . ?
C24 C25 C26 121.8(5) . . ?
C25 C26 C21 119.6(5) . . ?
C25 C26 C4 118.6(4) . . ?
C21 C26 C4 121.8(4) . . ?
C32 C31 C36 118.3(5) . . ?
C32 C31 P1 120.8(4) . . ?
C36 C31 P1 120.7(4) . . ?
C33 C32 C31 120.2(6) . . ?
C34 C33 C32 120.7(6) . . ?
C33 C34 C35 119.8(6) . . ?
C36 C35 C34 120.6(6) . . ?
C35 C36 C31 120.4(5) . . ?
C42 C41 C46 117.8(4) . . ?
C42 C41 P1 118.8(4) . . ?
C46 C41 P1 123.3(4) . . ?
C41 C42 C43 120.5(5) . . ?
C44 C43 C42 120.3(5) . . ?
C45 C44 C43 119.4(5) . . ?
C44 C45 C46 120.9(5) . . ?
C45 C46 C41 121.0(5) . . ?
C52 C51 C56 118.7(5) . . ?
C52 C51 P2 117.0(4) . . ?
C56 C51 P2 124.1(4) . . ?
C53 C52 C51 121.2(5) . . ?
C52 C53 C54 119.2(6) . . ?
C53 C54 C55 120.7(5) . . ?
C56 C55 C54 120.0(5) . . ?
C55 C56 C51 120.1(5) . . ?
C62 C61 C66 117.8(5) . . ?
C62 C61 P2 121.0(4) . . ?
C66 C61 P2 121.0(4) . . ?
C61 C62 C63 120.9(5) . . ?
C64 C63 C62 121.0(5) . . ?
C63 C64 C65 118.7(5) . . ?
C66 C65 C64 120.5(5) . . ?
C65 C66 C61 121.0(5) . . ?
F2 B1 F1 109.1(5) . . ?
F2 B1 F3 111.4(5) . . ?
F1 B1 F3 109.1(4) . . ?
F2 B1 F4 110.8(4) . . ?
F1 B1 F4 108.8(5) . . ?
F3 B1 F4 107.5(5) . . ?
F5 B2 F8 109.8(5) . . ?
F5 B2 F6 111.4(6) . . ?
F8 B2 F6 107.8(6) . . ?
F5 B2 F7 110.9(6) . . ?
F8 B2 F7 111.0(6) . . ?
F6 B2 F7 105.9(5) . . ?
N1S C1S C2S 177.9(8) . . ?
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 N4 1.890(4) . ?
Fe1 N3 1.916(4) . ?
Fe1 N1 2.068(4) . ?
Fe1 N2 2.087(3) . ?
Fe1 P2 2.3221(15) . ?
Fe1 P1 2.3379(14) . ?
P1 C41 1.823(5) . ?
P1 C11 1.834(5) . ?
P1 C31 1.847(5) . ?
P2 C51 1.836(5) . ?
P2 C21 1.838(5) . ?
P2 C61 1.846(5) . ?
N1 C3 1.478(6) . ?
N1 C1 1.495(5) . ?
N2 C4 1.467(6) . ?
N2 C2 1.505(6) . ?
N3 C5 1.150(6) . ?
N4 C7 1.146(6) . ?
C1 C2 1.506(7) . ?
C3 C16 1.496(7) . ?
C4 C26 1.509(7) . ?
C5 C6 1.446(7) . ?
C7 C8 1.462(8) . ?
C11 C12 1.399(7) . ?
C11 C16 1.406(7) . ?
C12 C13 1.374(7) . ?
C13 C14 1.399(8) . ?
C14 C15 1.391(7) . ?
C15 C16 1.387(7) . ?
C21 C22 1.381(7) . ?
C21 C26 1.407(6) . ?
C22 C23 1.389(7) . ?
C23 C24 1.391(7) . ?
C24 C25 1.376(7) . ?
C25 C26 1.392(6) . ?
C31 C32 1.394(7) . ?
C31 C36 1.400(8) . ?
C32 C33 1.387(7) . ?
C33 C34 1.361(9) . ?
C34 C35 1.381(7) . ?
C35 C36 1.372(7) . ?
C41 C42 1.398(7) . ?
C41 C46 1.401(6) . ?
C42 C43 1.404(6) . ?
C43 C44 1.383(7) . ?
C44 C45 1.374(7) . ?
C45 C46 1.384(6) . ?
C51 C52 1.402(7) . ?
C51 C56 1.405(6) . ?
C52 C53 1.386(7) . ?
C53 C54 1.388(8) . ?
C54 C55 1.390(8) . ?
C55 C56 1.389(7) . ?
C61 C62 1.391(6) . ?
C61 C66 1.408(6) . ?
C62 C63 1.397(7) . ?
C63 C64 1.383(7) . ?
C64 C65 1.396(7) . ?
C65 C66 1.391(7) . ?
B1 F2 1.353(7) . ?
B1 F1 1.384(7) . ?
B1 F3 1.400(7) . ?
B1 F4 1.403(7) . ?
B2 F5 1.360(8) . ?
B2 F8 1.373(7) . ?
B2 F6 1.380(8) . ?
B2 F7 1.388(8) . ?
N1S C1S 1.150(8) . ?
C1S C2S 1.426(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F4 0.93 2.06 2.982(5) 171.7 2_656
N2 H2 F3 0.93 2.11 3.021(5) 166.6 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336725
