#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/03/1540395.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_1540395
loop_
_publ_author_name
'Mlateček, Martin'
'Dostál, Libor'
'R°užičková, Zdeňka'
'Honzíček, Jan'
'Holubová, Jana'
'Erben, Milan'
_publ_section_title
;
 The first scorpionate ligand based on diazaphosphole.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20242
_journal_page_last               20253
_journal_paper_doi               10.1039/c5dt03589a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H22 B2 Fe N12 P6, 2(C7 H8)'
_chemical_formula_sum            'C38 H38 B2 Fe N12 P6'
_chemical_formula_weight         926.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.940(5)
_cell_angle_beta                 99.962(4)
_cell_angle_gamma                111.752(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9810(6)
_cell_length_b                   13.5289(12)
_cell_length_c                   15.9001(10)
_cell_measurement_reflns_used    36636
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2148.4(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36582
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0398
_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)+(0.0292P)²+2.4198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                7845
_reflns_number_total             9655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03589a1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1540394--1540403.cif.'
_cod_database_code               1540395
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.0000 0.0000 0.01633(10) Uani 1 2 d S
Fe2 Fe 0.0000 0.5000 0.5000 0.01397(10) Uani 1 2 d S
P5 P 0.03403(7) 0.38016(5) 0.23831(4) 0.02541(14) Uani 1 1 d .
P6 P 0.40450(6) 0.56444(5) 0.66876(4) 0.02600(14) Uani 1 1 d .
P4 P -0.24858(6) 0.16586(5) 0.55398(4) 0.02281(13) Uani 1 1 d .
P1 P -0.04023(6) 0.00287(5) 0.27892(4) 0.02598(14) Uani 1 1 d .
P3 P 0.27651(7) -0.17569(6) -0.01483(5) 0.03448(17) Uani 1 1 d .
P2 P 0.26922(7) 0.35101(5) 0.04843(4) 0.03223(16) Uani 1 1 d .
C7 C 0.3998(2) 0.09436(18) 0.20533(14) 0.0210(5) Uani 1 1 d .
N7 N -0.07821(18) 0.35148(14) 0.52819(11) 0.0163(4) Uani 1 1 d .
N11 N 0.17254(18) 0.51024(14) 0.56518(11) 0.0165(4) Uani 1 1 d .
N1 N 0.01180(18) -0.00635(15) 0.12521(12) 0.0190(4) Uani 1 1 d .
N9 N 0.04344(18) 0.44548(14) 0.39716(11) 0.0161(4) Uani 1 1 d .
N8 N -0.01916(18) 0.27981(14) 0.51867(12) 0.0161(4) Uani 1 1 d .
N3 N 0.14557(18) 0.14293(15) 0.02433(12) 0.0196(4) Uani 1 1 d .
N10 N 0.08803(18) 0.36323(14) 0.40109(12) 0.0173(4) Uani 1 1 d .
N5 N 0.13378(19) -0.06275(15) 0.00609(12) 0.0209(4) Uani 1 1 d .
N6 N 0.24326(18) -0.02486(15) 0.07134(12) 0.0196(4) Uani 1 1 d .
N2 N 0.13262(18) 0.03114(14) 0.18114(11) 0.0180(4) Uani 1 1 d .
N12 N 0.21186(18) 0.42677(14) 0.55580(12) 0.0166(4) Uani 1 1 d .
N4 N 0.25053(19) 0.16413(15) 0.09198(12) 0.0199(4) Uani 1 1 d .
C1 C -0.0869(2) -0.02679(19) 0.16780(15) 0.0234(5) Uani 1 1 d .
H1 H -0.1762 -0.0552 0.1398 0.028 Uiso 1 1 d R
C13 C -0.1972(2) 0.30323(17) 0.54801(14) 0.0200(4) Uani 1 1 d .
H13 H -0.2501 0.3406 0.5581 0.024 Uiso 1 1 d R
C3 C 0.1456(2) 0.23291(18) -0.00630(15) 0.0240(5) Uani 1 1 d .
H3 H 0.0835 0.2330 -0.0542 0.029 Uiso 1 1 d R
C8 C 0.4123(2) 0.04095(18) 0.27811(14) 0.0222(5) Uani 1 1 d .
H8 H 0.3352 -0.0064 0.2933 0.027 Uiso 1 1 d R
C14 C -0.0978(2) 0.17903(17) 0.52767(14) 0.0199(4) Uani 1 1 d .
H14 H -0.0727 0.1212 0.5205 0.024 Uiso 1 1 d R
C18 C 0.3306(2) 0.44307(18) 0.60603(15) 0.0226(5) Uani 1 1 d .
H18 H 0.3700 0.3928 0.6068 0.027 Uiso 1 1 d R
C24 C 0.3027(2) 0.26946(18) 0.44382(15) 0.0215(5) Uani 1 1 d .
H24 H 0.3166 0.3250 0.4091 0.026 Uiso 1 1 d R
C5 C 0.1381(2) -0.1411(2) -0.04415(15) 0.0256(5) Uani 1 1 d .
H5 H 0.0717 -0.1754 -0.0923 0.031 Uiso 1 1 d R
C22 C 0.3651(2) 0.12823(19) 0.49877(16) 0.0253(5) Uani 1 1 d .
H22 H 0.4171 0.0873 0.4997 0.030 Uiso 1 1 d R
C17 C 0.2631(2) 0.58775(18) 0.62184(14) 0.0207(5) Uani 1 1 d .
H17 H 0.2519 0.6507 0.6359 0.025 Uiso 1 1 d R
C15 C 0.0143(2) 0.46413(17) 0.31606(14) 0.0200(4) Uani 1 1 d .
H15 H -0.0147 0.5189 0.3017 0.024 Uiso 1 1 d R
C20 C 0.1887(2) 0.16639(18) 0.54518(15) 0.0221(5) Uani 1 1 d .
H20 H 0.1255 0.1519 0.5799 0.026 Uiso 1 1 d R
C12 C 0.5200(2) 0.1607(2) 0.18333(15) 0.0261(5) Uani 1 1 d .
H12 H 0.5162 0.1958 0.1343 0.031 Uiso 1 1 d R
C11 C 0.6440(2) 0.1753(2) 0.23235(16) 0.0294(5) Uani 1 1 d .
H11 H 0.7216 0.2195 0.2157 0.035 Uiso 1 1 d R
C19 C 0.2002(2) 0.24709(17) 0.49090(14) 0.0184(4) Uani 1 1 d .
C16 C 0.0851(2) 0.31974(18) 0.32357(14) 0.0219(5) Uani 1 1 d .
H16 H 0.1086 0.2611 0.3162 0.026 Uiso 1 1 d R
C21 C 0.2686(2) 0.10670(19) 0.54846(16) 0.0259(5) Uani 1 1 d .
H21 H 0.2575 0.0525 0.5844 0.031 Uiso 1 1 d R
C4 C 0.3218(2) 0.26945(18) 0.11367(15) 0.0263(5) Uani 1 1 d .
H4 H 0.3935 0.2960 0.1601 0.032 Uiso 1 1 d R
C2 C 0.1219(2) 0.04271(18) 0.26312(14) 0.0213(5) Uani 1 1 d .
H2 H 0.1959 0.0701 0.3080 0.026 Uiso 1 1 d R
C10 C 0.6527(3) 0.1241(2) 0.30569(16) 0.0281(5) Uani 1 1 d .
H10 H 0.7356 0.1351 0.3395 0.034 Uiso 1 1 d R
C23 C 0.3837(2) 0.21080(19) 0.44737(15) 0.0239(5) Uani 1 1 d .
H23 H 0.4504 0.2271 0.4152 0.029 Uiso 1 1 d R
C9 C 0.5360(3) 0.0565(2) 0.32830(15) 0.0268(5) Uani 1 1 d .
H9 H 0.5404 0.0211 0.3772 0.032 Uiso 1 1 d R
C6 C 0.3270(2) -0.0760(2) 0.06884(16) 0.0281(5) Uani 1 1 d .
H6 H 0.4059 -0.0591 0.1092 0.034 Uiso 1 1 d R
B1 B 0.2602(3) 0.0675(2) 0.14001(16) 0.0191(5) Uani 1 1 d .
B2 B 0.1205(2) 0.32564(19) 0.49111(16) 0.0166(5) Uani 1 1 d .
C32 C 0.8464(3) 0.5545(2) 0.14229(18) 0.0402(7) Uani 1 1 d .
C33 C 0.9560(4) 0.5586(3) 0.1121(2) 0.0488(8) Uani 1 1 d .
H33 H 0.9486 0.5041 0.0718 0.059 Uiso 1 1 d R
C30 C 0.5092(3) 0.7915(3) 0.2448(2) 0.0514(9) Uani 1 1 d .
H30 H 0.5083 0.8353 0.2908 0.062 Uiso 1 1 d R
C37 C 0.8578(3) 0.6372(3) 0.20159(19) 0.0447(7) Uani 1 1 d .
H37 H 0.7835 0.6366 0.2223 0.054 Uiso 1 1 d R
C26 C 0.4527(3) 0.6179(3) 0.1747(2) 0.0515(9) Uani 1 1 d .
H26 H 0.4147 0.5437 0.1729 0.062 Uiso 1 1 d R
C28 C 0.5670(3) 0.7740(3) 0.1086(2) 0.0572(9) Uani 1 1 d .
H28 H 0.6041 0.8040 0.0627 0.069 Uiso 1 1 d R
C36 C 0.9825(4) 0.7213(3) 0.2297(2) 0.0533(9) Uani 1 1 d .
H36 H 0.9918 0.7765 0.2699 0.064 Uiso 1 1 d R
C25 C 0.4511(3) 0.6810(3) 0.2445(2) 0.0487(8) Uani 1 1 d .
C31 C 0.3851(3) 0.6307(3) 0.3147(2) 0.0629(10) Uani 1 1 d .
H31A H 0.2955 0.6289 0.3048 0.075 Uiso 1 1 d R
H31B H 0.4341 0.6717 0.3687 0.075 Uiso 1 1 d R
H31C H 0.3825 0.5591 0.3159 0.075 Uiso 1 1 d R
C29 C 0.5673(3) 0.8377(3) 0.1787(3) 0.0627(10) Uani 1 1 d .
H29 H 0.6073 0.9118 0.1811 0.075 Uiso 1 1 d R
C38 C 0.7140(4) 0.4610(3) 0.1146(2) 0.0588(10) Uani 1 1 d .
H38A H 0.7128 0.4245 0.0614 0.071 Uiso 1 1 d R
H38B H 0.6426 0.4867 0.1069 0.071 Uiso 1 1 d R
H38C H 0.7025 0.4125 0.1579 0.071 Uiso 1 1 d R
C35 C 1.0913(4) 0.7209(3) 0.1971(2) 0.0573(10) Uani 1 1 d .
H35 H 1.1745 0.7761 0.2152 0.069 Uiso 1 1 d R
C34 C 1.0765(4) 0.6401(3) 0.1390(2) 0.0574(9) Uani 1 1 d .
H34 H 1.1499 0.6405 0.1171 0.069 Uiso 1 1 d R
C27 C 0.5092(4) 0.6619(3) 0.1091(2) 0.0620(10) Uani 1 1 d .
H27 H 0.5094 0.6176 0.0631 0.074 Uiso 1 1 d 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'
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.113
-1 0 0 0.097
0 -1 0 0.112
0 1 0 0.118
0 0 1 0.235
0 0 -1 0.215
1 1 0 0.103
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
N5 Fe1 N5 180.0 . 2
N5 Fe1 N3 91.11(8) . 2
N5 Fe1 N3 88.89(8) 2 2
N5 Fe1 N3 88.89(8) . .
N5 Fe1 N3 91.11(8) 2 .
N3 Fe1 N3 180.0 2 .
N5 Fe1 N1 88.61(8) . .
N5 Fe1 N1 91.39(8) 2 .
N3 Fe1 N1 91.18(7) 2 .
N3 Fe1 N1 88.82(7) . .
N5 Fe1 N1 91.39(8) . 2
N5 Fe1 N1 88.61(8) 2 2
N3 Fe1 N1 88.82(7) 2 2
N3 Fe1 N1 91.18(7) . 2
N1 Fe1 N1 180.0 . 2
N11 Fe2 N11 179.997(1) . 2_566
N11 Fe2 N7 88.67(7) . .
N11 Fe2 N7 91.33(7) 2_566 .
N11 Fe2 N7 91.33(7) . 2_566
N11 Fe2 N7 88.67(7) 2_566 2_566
N7 Fe2 N7 180.0 . 2_566
N11 Fe2 N9 91.26(7) . 2_566
N11 Fe2 N9 88.75(7) 2_566 2_566
N7 Fe2 N9 91.18(7) . 2_566
N7 Fe2 N9 88.82(7) 2_566 2_566
N11 Fe2 N9 88.74(7) . .
N11 Fe2 N9 91.25(7) 2_566 .
N7 Fe2 N9 88.82(7) . .
N7 Fe2 N9 91.18(7) 2_566 .
N9 Fe2 N9 180.00(5) 2_566 .
C16 P5 C15 85.48(11) . .
C18 P6 C17 85.57(11) . .
C14 P4 C13 85.74(11) . .
C2 P1 C1 85.56(11) . .
C6 P3 C5 85.69(12) . .
C4 P2 C3 85.86(11) . .
C8 C7 C12 116.1(2) . .
C8 C7 B1 123.0(2) . .
C12 C7 B1 120.0(2) . .
C13 N7 N8 110.56(17) . .
C13 N7 Fe2 127.02(15) . .
N8 N7 Fe2 121.96(13) . .
C17 N11 N12 110.87(18) . .
C17 N11 Fe2 130.06(15) . .
N12 N11 Fe2 119.05(13) . .
C1 N1 N2 110.30(18) . .
C1 N1 Fe1 127.29(16) . .
N2 N1 Fe1 121.35(14) . .
C15 N9 N10 110.29(17) . .
C15 N9 Fe2 128.55(15) . .
N10 N9 Fe2 120.08(13) . .
C14 N8 N7 112.90(18) . .
C14 N8 B2 130.93(18) . .
N7 N8 B2 115.88(16) . .
C3 N3 N4 110.55(18) . .
C3 N3 Fe1 127.58(15) . .
N4 N3 Fe1 120.47(14) . .
C16 N10 N9 112.94(18) . .
C16 N10 B2 128.92(18) . .
N9 N10 B2 117.81(17) . .
C5 N5 N6 110.82(19) . .
C5 N5 Fe1 130.39(16) . .
N6 N5 Fe1 118.78(14) . .
C6 N6 N5 112.81(19) . .
C6 N6 B1 126.77(19) . .
N5 N6 B1 120.41(18) . .
C2 N2 N1 113.14(18) . .
C2 N2 B1 129.95(19) . .
N1 N2 B1 116.35(17) . .
C18 N12 N11 112.88(18) . .
C18 N12 B2 127.13(18) . .
N11 N12 B2 119.98(17) . .
C4 N4 N3 113.05(19) . .
C4 N4 B1 129.02(19) . .
N3 N4 B1 117.38(17) . .
N1 C1 P1 116.29(17) . .
N1 C1 H1 121.8 . .
P1 C1 H1 121.9 . .
N7 C13 P4 116.18(16) . .
N7 C13 H13 121.8 . .
P4 C13 H13 122.0 . .
N3 C3 P2 115.98(17) . .
N3 C3 H3 122.0 . .
P2 C3 H3 122.1 . .
C9 C8 C7 122.1(2) . .
C9 C8 H8 119.1 . .
C7 C8 H8 118.8 . .
N8 C14 P4 114.54(16) . .
N8 C14 H14 122.7 . .
P4 C14 H14 122.8 . .
N12 C18 P6 114.72(17) . .
N12 C18 H18 122.6 . .
P6 C18 H18 122.7 . .
C23 C24 C19 122.0(2) . .
C23 C24 H24 119.0 . .
C19 C24 H24 119.0 . .
N5 C5 P3 115.94(18) . .
N5 C5 H5 122.1 . .
P3 C5 H5 122.0 . .
C21 C22 C23 119.6(2) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.0 . .
N11 C17 P6 115.96(17) . .
N11 C17 H17 122.0 . .
P6 C17 H17 122.0 . .
N9 C15 P5 116.19(16) . .
N9 C15 H15 121.9 . .
P5 C15 H15 122.0 . .
C21 C20 C19 121.9(2) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.0 . .
C11 C12 C7 122.1(2) . .
C11 C12 H12 119.1 . .
C7 C12 H12 118.8 . .
C10 C11 C12 120.3(2) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.8 . .
C20 C19 C24 116.3(2) . .
C20 C19 B2 123.9(2) . .
C24 C19 B2 119.08(19) . .
N10 C16 P5 115.02(16) . .
N10 C16 H16 122.5 . .
P5 C16 H16 122.5 . .
C22 C21 C20 120.1(2) . .
C22 C21 H21 119.9 . .
C20 C21 H21 120.0 . .
N4 C4 P2 114.45(17) . .
N4 C4 H4 122.7 . .
P2 C4 H4 122.8 . .
N2 C2 P1 114.62(17) . .
N2 C2 H2 122.7 . .
P1 C2 H2 122.7 . .
C11 C10 C9 119.1(2) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.4 . .
C22 C23 C24 119.9(2) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.1 . .
C10 C9 C8 120.3(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 119.7 . .
N6 C6 P3 114.73(18) . .
N6 C6 H6 122.7 . .
P3 C6 H6 122.6 . .
N4 B1 N6 108.27(18) . .
N4 B1 N2 102.96(18) . .
N6 B1 N2 107.89(17) . .
N4 B1 C7 114.13(18) . .
N6 B1 C7 107.53(19) . .
N2 B1 C7 115.72(18) . .
N10 B2 N12 108.58(17) . .
N10 B2 N8 103.61(17) . .
N12 B2 N8 107.17(17) . .
N10 B2 C19 113.17(18) . .
N12 B2 C19 107.20(17) . .
N8 B2 C19 116.76(17) . .
C33 C32 C37 118.9(3) . .
C33 C32 C38 121.3(3) . .
C37 C32 C38 119.8(3) . .
C32 C33 C34 121.7(3) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.0 . .
C29 C30 C25 121.8(3) . .
C29 C30 H30 119.0 . .
C25 C30 H30 119.2 . .
C32 C37 C36 119.4(3) . .
C32 C37 H37 120.2 . .
C36 C37 H37 120.3 . .
C27 C26 C25 121.2(3) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.7 . .
C29 C28 C27 118.0(4) . .
C29 C28 H28 121.1 . .
C27 C28 H28 120.9 . .
C35 C36 C37 119.2(3) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.3 . .
C26 C25 C30 117.9(4) . .
C26 C25 C31 120.2(3) . .
C30 C25 C31 122.0(3) . .
C25 C31 H31A 109.2 . .
C25 C31 H31B 109.6 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.7 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C29 C28 120.0(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C32 C38 H38A 109.6 . .
C32 C38 H38B 109.4 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.3 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C34 C35 C36 119.9(3) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.0 . .
C35 C34 C33 120.9(4) . .
C35 C34 H34 119.4 . .
C33 C34 H34 119.6 . .
C26 C27 C28 121.2(3) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.941(2) .
Fe1 N5 1.941(2) 2
Fe1 N3 1.9719(18) 2
Fe1 N3 1.9719(18) .
Fe1 N1 1.9794(18) .
Fe1 N1 1.9794(18) 2
Fe2 N11 1.9492(18) .
Fe2 N11 1.9493(18) 2_566
Fe2 N7 1.9726(18) .
Fe2 N7 1.9726(18) 2_566
Fe2 N9 1.9734(18) 2_566
Fe2 N9 1.9734(18) .
P5 C16 1.724(2) .
P5 C15 1.745(2) .
P6 C18 1.724(2) .
P6 C17 1.745(2) .
P4 C14 1.724(2) .
P4 C13 1.742(2) .
P1 C2 1.725(2) .
P1 C1 1.741(2) .
P3 C6 1.722(3) .
P3 C5 1.744(3) .
P2 C4 1.723(3) .
P2 C3 1.744(2) .
C7 C8 1.398(3) .
C7 C12 1.404(3) .
C7 B1 1.604(3) .
N7 C13 1.325(3) .
N7 N8 1.369(2) .
N11 C17 1.324(3) .
N11 N12 1.362(2) .
N1 C1 1.325(3) .
N1 N2 1.368(3) .
N9 C15 1.330(3) .
N9 N10 1.371(2) .
N8 C14 1.345(3) .
N8 B2 1.573(3) .
N3 C3 1.326(3) .
N3 N4 1.369(3) .
N10 C16 1.338(3) .
N10 B2 1.563(3) .
N5 C5 1.326(3) .
N5 N6 1.364(3) .
N6 C6 1.345(3) .
N6 B1 1.567(3) .
N2 C2 1.338(3) .
N2 B1 1.569(3) .
N12 C18 1.342(3) .
N12 B2 1.571(3) .
N4 C4 1.345(3) .
N4 B1 1.563(3) .
C1 H1 0.9300 .
C13 H13 0.9300 .
C3 H3 0.9299 .
C8 C9 1.389(3) .
C8 H8 0.9300 .
C14 H14 0.9301 .
C18 H18 0.9300 .
C24 C23 1.391(3) .
C24 C19 1.405(3) .
C24 H24 0.9300 .
C5 H5 0.9300 .
C22 C21 1.381(4) .
C22 C23 1.381(3) .
C22 H22 0.9300 .
C17 H17 0.9296 .
C15 H15 0.9299 .
C20 C21 1.392(3) .
C20 C19 1.397(3) .
C20 H20 0.9300 .
C12 C11 1.386(3) .
C12 H12 0.9301 .
C11 C10 1.383(4) .
C11 H11 0.9300 .
C19 B2 1.608(3) .
C16 H16 0.9301 .
C21 H21 0.9300 .
C4 H4 0.9299 .
C2 H2 0.9299 .
C10 C9 1.386(4) .
C10 H10 0.9300 .
C23 H23 0.9300 .
C9 H9 0.9302 .
C6 H6 0.9300 .
C32 C33 1.355(5) .
C32 C37 1.392(4) .
C32 C38 1.511(4) .
C33 C34 1.357(5) .
C33 H33 0.9299 .
C30 C29 1.374(6) .
C30 C25 1.390(5) .
C30 H30 0.9300 .
C37 C36 1.403(5) .
C37 H37 0.9300 .
C26 C27 1.350(5) .
C26 C25 1.384(4) .
C26 H26 0.9300 .
C28 C29 1.384(5) .
C28 C27 1.410(5) .
C28 H28 0.9300 .
C36 C35 1.385(5) .
C36 H36 0.9303 .
C25 C31 1.482(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C29 H29 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9599 .
C38 H38C 0.9601 .
C35 C34 1.349(5) .
C35 H35 0.9300 .
C34 H34 0.9300 .
C27 H27 0.9299 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047542
