#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:13:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180129 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/27/7102748.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_7102748
loop_
_publ_author_name
'Nakano, Keisaku'
'Kawata, Satoshi'
'Yoneda, Ko'
'Fuyuhiro, Akira'
'Yagi, Takashi'
'Nasu, Saburo'
'Morimoto, Syotaro'
'Kaizaki, Sumio'
_publ_section_title
;
 Direct two-step spin-crossover through [HS-HS]...[LS-LS] at the
 plateau in dinuclear diiron(II) complex
 [{Fe(NCBH3)(4phpy)}2(mu-bpypz)2].
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2892
_journal_page_last               2893
_journal_paper_doi               10.1039/b411190g
_journal_year                    2004
_chemical_formula_sum            'C50 H42 B2 Fe2 N12'
_chemical_formula_weight         944.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                99.6120(10)
_cell_angle_beta                 94.5510(10)
_cell_angle_gamma                98.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3509(2)
_cell_length_b                   14.91240(10)
_cell_length_c                   17.1648(4)
_cell_measurement_reflns_used    11936
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     2322.89(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0739
_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)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                4730
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411190g.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7102748
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
Fe1 Fe 0.12542(7) 0.60719(4) 0.07481(4) 0.0389(2) Uani 1 1 d
Fe2 Fe 0.61665(7) 1.12243(4) 0.56817(4) 0.0438(2) Uani 1 1 d
N1 N 0.0716(4) 0.7365(3) 0.1075(2) 0.0507(10) Uani 1 1 d
N2 N -0.0700(4) 0.5882(2) 0.0219(2) 0.0386(9) Uani 1 1 d
N3 N -0.1532(4) 0.5170(2) -0.0291(2) 0.0364(9) Uani 1 1 d
N4 N -0.3299(4) 0.3942(3) -0.1271(2) 0.0431(9) Uani 1 1 d
N5 N 0.0557(4) 0.5749(3) 0.1754(3) 0.0483(10) Uani 1 1 d
N6 N 0.2155(4) 0.6535(2) -0.0160(2) 0.0421(9) Uani 1 1 d
N7 N 0.5321(6) 1.2536(3) 0.5829(3) 0.0629(13) Uani 1 1 d
N8 N 0.4137(4) 1.0870(3) 0.5086(2) 0.0462(10) Uani 1 1 d
N9 N 0.3385(4) 1.0082(3) 0.4649(2) 0.0461(10) Uani 1 1 d
N10 N 0.1644(4) 0.8681(3) 0.3768(2) 0.0474(10) Uani 1 1 d
N11 N 0.5459(5) 1.1037(3) 0.6778(3) 0.0572(12) Uani 1 1 d
N12 N 0.7178(4) 1.1643(3) 0.4682(2) 0.0466(10) Uani 1 1 d
C1 C 0.1563(7) 0.8158(4) 0.1436(3) 0.0634(15) Uani 1 1 d
C2 C 0.1085(8) 0.8981(4) 0.1566(4) 0.0756(19) Uani 1 1 d
C3 C -0.0329(8) 0.9024(4) 0.1352(4) 0.0699(17) Uani 1 1 d
C4 C -0.1250(7) 0.8229(4) 0.0980(4) 0.0619(15) Uani 1 1 d
C5 C -0.0684(6) 0.7415(3) 0.0834(3) 0.0460(12) Uani 1 1 d
C6 C -0.1504(5) 0.6566(3) 0.0363(3) 0.0403(11) Uani 1 1 d
C7 C -0.2862(5) 0.6293(3) -0.0041(3) 0.0455(13) Uani 1 1 d
C8 C -0.2843(5) 0.5415(3) -0.0443(3) 0.0394(11) Uani 1 1 d
C9 C -0.3844(5) 0.4734(3) -0.0995(3) 0.0439(12) Uani 1 1 d
C10 C -0.5223(6) 0.4847(4) -0.1271(3) 0.0556(14) Uani 1 1 d
C11 C -0.6084(6) 0.4174(4) -0.1832(4) 0.0644(16) Uani 1 1 d
C12 C -0.5521(6) 0.3416(4) -0.2116(3) 0.0649(17) Uani 1 1 d
C13 C -0.4149(6) 0.3318(4) -0.1830(3) 0.0581(15) Uani 1 1 d
C14 C 0.0285(6) 0.5611(3) 0.2370(3) 0.0521(13) Uani 1 1 d
C15 C 0.3322(5) 0.7207(3) -0.0056(3) 0.0460(12) Uani 1 1 d
C16 C 0.4037(5) 0.7486(3) -0.0667(3) 0.0470(12) Uani 1 1 d
C17 C 0.3569(5) 0.7086(3) -0.1450(3) 0.0428(11) Uani 1 1 d
C18 C 0.2325(5) 0.6415(3) -0.1563(3) 0.0449(12) Uani 1 1 d
C19 C 0.1676(5) 0.6170(3) -0.0927(3) 0.0423(11) Uani 1 1 d
C20 C 0.4383(5) 0.7324(3) -0.2118(3) 0.0498(13) Uani 1 1 d
C21 C 0.5230(7) 0.8163(4) -0.2065(4) 0.0704(18) Uani 1 1 d
C22 C 0.6005(7) 0.8392(5) -0.2669(5) 0.084(2) Uani 1 1 d
C23 C 0.5897(8) 0.7751(6) -0.3358(5) 0.089(3) Uani 1 1 d
C24 C 0.5077(8) 0.6916(5) -0.3438(4) 0.0780(19) Uani 1 1 d
C25 C 0.4323(7) 0.6720(4) -0.2825(4) 0.0680(18) Uani 1 1 d
C26 C 0.6025(8) 1.3385(4) 0.6139(4) 0.079(2) Uani 1 1 d
C27 C 0.5331(12) 1.4150(5) 0.6152(5) 0.109(3) Uani 1 1 d
C28 C 0.3919(12) 1.4063(5) 0.5900(5) 0.103(3) Uani 1 1 d
C29 C 0.3187(8) 1.3194(4) 0.5587(4) 0.084(2) Uani 1 1 d
C30 C 0.3896(7) 1.2440(4) 0.5532(3) 0.0630(15) Uani 1 1 d
C31 C 0.3241(6) 1.1511(3) 0.5132(3) 0.0514(13) Uani 1 1 d
C32 C 0.1900(6) 1.1136(4) 0.4730(3) 0.0541(14) Uani 1 1 d
C33 C 0.2020(5) 1.0237(3) 0.4429(3) 0.0482(12) Uani 1 1 d
C34 C 0.1061(5) 0.9457(4) 0.3943(3) 0.0519(13) Uani 1 1 d
C35 C -0.0355(6) 0.9508(5) 0.3678(3) 0.0654(16) Uani 1 1 d
C36 C -0.1211(7) 0.8724(6) 0.3216(4) 0.082(2) Uani 1 1 d
C37 C -0.0611(7) 0.7952(5) 0.3034(4) 0.081(2) Uani 1 1 d
C38 C 0.0805(7) 0.7955(4) 0.3315(3) 0.0631(16) Uani 1 1 d
C39 C 0.5074(6) 1.0923(4) 0.7375(4) 0.0540(14) Uani 1 1 d
C40 C 0.8185(7) 1.2389(4) 0.4709(4) 0.0638(16) Uani 1 1 d
C41 C 0.8907(6) 1.2571(4) 0.4067(4) 0.0626(15) Uani 1 1 d
C42 C 0.8609(6) 1.1986(3) 0.3343(3) 0.0534(13) Uani 1 1 d
C43 C 0.7506(6) 1.1247(4) 0.3321(3) 0.0574(14) Uani 1 1 d
C44 C 0.6827(6) 1.1109(4) 0.3979(3) 0.0568(14) Uani 1 1 d
C45 C 0.9419(6) 1.2132(4) 0.2648(4) 0.0655(16) Uani 1 1 d
C46 C 1.0594(8) 1.2807(6) 0.2699(4) 0.089(2) Uani 1 1 d
C47 C 1.1341(9) 1.2919(7) 0.2043(6) 0.111(3) Uani 1 1 d
C48 C 1.0902(11) 1.2377(8) 0.1367(6) 0.106(3) Uani 1 1 d
C49 C 0.9738(10) 1.1687(5) 0.1269(5) 0.097(2) Uani 1 1 d
C50 C 0.9031(9) 1.1578(5) 0.1921(5) 0.089(2) Uani 1 1 d
B1 B -0.0154(10) 0.5426(6) 0.3218(4) 0.084(2) Uani 1 1 d
B2 B 0.4593(8) 1.0798(5) 0.8235(5) 0.075(2) Uani 1 1 d
H1 H 0.270(5) 0.812(3) 0.164(2) 0.038 Uiso 1 1 d
H2 H 0.182(5) 0.946(3) 0.179(2) 0.038 Uiso 1 1 d
H3 H -0.097(5) 0.944(3) 0.126(2) 0.038 Uiso 1 1 d
H4 H -0.215(5) 0.826(3) 0.074(2) 0.038 Uiso 1 1 d
H5 H -0.354(5) 0.651(3) -0.007(3) 0.038 Uiso 1 1 d
H6 H -0.558(5) 0.537(3) -0.109(2) 0.038 Uiso 1 1 d
H7 H -0.699(5) 0.421(3) -0.202(2) 0.038 Uiso 1 1 d
H8 H -0.610(5) 0.296(3) -0.245(2) 0.038 Uiso 1 1 d
H9 H -0.376(5) 0.285(3) -0.195(3) 0.038 Uiso 1 1 d
H10 H 0.034(4) 0.613(3) 0.363(2) 0.038 Uiso 1 1 d
H11 H -0.067(4) 0.469(3) 0.323(2) 0.038 Uiso 1 1 d
H12 H 0.096(4) 0.532(2) 0.371(2) 0.038 Uiso 1 1 d
H13 H 0.370(4) 0.754(3) 0.050(2) 0.038 Uiso 1 1 d
H14 H 0.480(5) 0.797(3) -0.053(2) 0.038 Uiso 1 1 d
H15 H 0.197(4) 0.616(3) -0.210(2) 0.038 Uiso 1 1 d
H16 H 0.087(5) 0.570(3) -0.100(2) 0.038 Uiso 1 1 d
H17 H 0.526(5) 0.859(3) -0.166(3) 0.038 Uiso 1 1 d
H18 H 0.654(5) 0.895(3) -0.251(2) 0.038 Uiso 1 1 d
H19 H 0.639(5) 0.779(3) -0.370(3) 0.038 Uiso 1 1 d
H20 H 0.501(5) 0.650(3) -0.391(3) 0.038 Uiso 1 1 d
H21 H 0.383(5) 0.626(3) -0.288(3) 0.038 Uiso 1 1 d
H22 H 0.708(5) 1.345(3) 0.633(2) 0.038 Uiso 1 1 d
H23 H 0.588(5) 1.459(3) 0.637(3) 0.038 Uiso 1 1 d
H24 H 0.315(4) 1.455(3) 0.594(2) 0.038 Uiso 1 1 d
H25 H 0.222(5) 1.314(3) 0.534(2) 0.038 Uiso 1 1 d
H26 H 0.104(5) 1.138(3) 0.456(2) 0.038 Uiso 1 1 d
H27 H -0.063(4) 1.012(3) 0.372(2) 0.038 Uiso 1 1 d
H28 H -0.215(5) 0.879(3) 0.301(2) 0.038 Uiso 1 1 d
H29 H -0.104(5) 0.745(3) 0.272(2) 0.038 Uiso 1 1 d
H30 H 0.127(5) 0.747(3) 0.323(3) 0.038 Uiso 1 1 d
H31 H 0.457(4) 1.144(3) 0.865(2) 0.038 Uiso 1 1 d
H32 H 0.360(5) 1.045(3) 0.823(2) 0.038 Uiso 1 1 d
H33 H 0.546(4) 1.059(2) 0.865(2) 0.038 Uiso 1 1 d
H34 H 0.840(4) 1.280(3) 0.519(2) 0.038 Uiso 1 1 d
H35 H 0.966(5) 1.310(3) 0.417(2) 0.038 Uiso 1 1 d
H36 H 0.734(5) 1.080(3) 0.287(2) 0.038 Uiso 1 1 d
H37 H 0.612(5) 1.059(3) 0.397(2) 0.038 Uiso 1 1 d
H38 H 1.066(5) 1.325(3) 0.311(3) 0.038 Uiso 1 1 d
H39 H 1.188(5) 1.352(3) 0.223(3) 0.038 Uiso 1 1 d
H40 H 1.124(6) 1.241(4) 0.106(3) 0.038 Uiso 1 1 d
H41 H 0.941(4) 1.132(3) 0.068(3) 0.038 Uiso 1 1 d
H42 H 0.824(5) 1.115(3) 0.182(3) 0.038 Uiso 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'
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'
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
N2 Fe1 N3 91.83(14) . 2_565
N2 Fe1 N5 92.65(15) . .
N3 Fe1 N5 95.77(15) 2_565 .
N2 Fe1 N6 93.55(15) . .
N3 Fe1 N6 89.25(15) 2_565 .
N5 Fe1 N6 171.89(15) . .
N2 Fe1 N4 171.25(15) . 2_565
N3 Fe1 N4 79.79(15) 2_565 2_565
N5 Fe1 N4 85.74(15) . 2_565
N6 Fe1 N4 88.90(15) . 2_565
N2 Fe1 N1 79.76(15) . .
N3 Fe1 N1 170.70(15) 2_565 .
N5 Fe1 N1 88.62(16) . .
N6 Fe1 N1 87.35(15) . .
N4 Fe1 N1 108.78(16) 2_565 .
N8 Fe2 N9 91.57(15) . 2_676
N8 Fe2 N11 94.01(16) . .
N9 Fe2 N11 96.36(16) 2_676 .
N8 Fe2 N10 168.70(15) . 2_676
N9 Fe2 N10 77.13(15) 2_676 2_676
N11 Fe2 N10 87.21(15) . 2_676
N8 Fe2 N12 94.65(15) . .
N9 Fe2 N12 90.27(15) 2_676 .
N11 Fe2 N12 168.94(16) . .
N10 Fe2 N12 85.66(14) 2_676 .
N8 Fe2 N7 76.99(17) . .
N9 Fe2 N7 167.94(17) 2_676 .
N11 Fe2 N7 88.33(16) . .
N10 Fe2 N7 114.30(17) 2_676 .
N12 Fe2 N7 86.92(15) . .
C1 N1 C5 116.8(4) . .
C1 N1 Fe1 129.7(4) . .
C5 N1 Fe1 113.3(3) . .
C6 N2 N3 107.7(3) . .
C6 N2 Fe1 118.3(3) . .
N3 N2 Fe1 133.9(3) . .
C8 N3 N2 107.7(3) . .
C8 N3 Fe1 118.0(3) . 2_565
N2 N3 Fe1 134.2(3) . 2_565
C13 N4 C9 116.7(4) . .
C13 N4 Fe1 130.3(3) . 2_565
C9 N4 Fe1 113.0(3) . 2_565
C14 N5 Fe1 173.2(4) . .
C15 N6 C19 114.7(4) . .
C15 N6 Fe1 122.9(3) . .
C19 N6 Fe1 122.4(3) . .
C26 N7 C30 118.4(5) . .
C26 N7 Fe2 128.7(5) . .
C30 N7 Fe2 112.9(3) . .
N9 N8 C31 107.5(4) . .
N9 N8 Fe2 134.1(3) . .
C31 N8 Fe2 118.4(3) . .
N8 N9 C33 108.2(4) . .
N8 N9 Fe2 134.4(3) . 2_676
C33 N9 Fe2 117.3(3) . 2_676
C38 N10 C34 117.3(5) . .
C38 N10 Fe2 128.5(4) . 2_676
C34 N10 Fe2 114.2(3) . 2_676
C39 N11 Fe2 179.1(5) . .
C44 N12 C40 115.8(5) . .
C44 N12 Fe2 118.1(4) . .
C40 N12 Fe2 126.1(4) . .
N1 C1 C2 123.6(6) . .
N1 C1 H1 117(2) . .
C2 C1 H1 119(2) . .
C1 C2 C3 119.4(6) . .
C1 C2 H2 112(3) . .
C3 C2 H2 128(3) . .
C2 C3 C4 119.4(5) . .
C2 C3 H3 142(3) . .
C4 C3 H3 97(3) . .
C5 C4 C3 118.4(6) . .
C5 C4 H4 120(3) . .
C3 C4 H4 121(3) . .
N1 C5 C4 122.2(5) . .
N1 C5 C6 114.8(4) . .
C4 C5 C6 122.9(5) . .
N2 C6 C7 109.7(4) . .
N2 C6 C5 113.3(4) . .
C7 C6 C5 136.6(4) . .
C6 C7 C8 104.9(4) . .
C6 C7 H5 135(4) . .
C8 C7 H5 120(4) . .
N3 C8 C7 109.9(4) . .
N3 C8 C9 114.3(4) . .
C7 C8 C9 135.7(4) . .
N4 C9 C10 120.6(5) . .
N4 C9 C8 114.5(4) . .
C10 C9 C8 124.9(5) . .
C11 C10 C9 120.9(5) . .
C11 C10 H6 118(3) . .
C9 C10 H6 121(3) . .
C12 C11 C10 117.9(5) . .
C12 C11 H7 118(3) . .
C10 C11 H7 124(3) . .
C11 C12 C13 120.1(5) . .
C11 C12 H8 118(3) . .
C13 C12 H8 121(3) . .
N4 C13 C12 123.8(5) . .
N4 C13 H9 111(3) . .
C12 C13 H9 125(3) . .
N5 C14 B1 177.8(6) . .
N6 C15 C16 124.2(5) . .
N6 C15 H13 119(2) . .
C16 C15 H13 117(2) . .
C15 C16 C17 120.7(5) . .
C15 C16 H14 117(3) . .
C17 C16 H14 123(3) . .
C16 C17 C18 115.4(5) . .
C16 C17 C20 121.9(4) . .
C18 C17 C20 122.6(4) . .
C19 C18 C17 120.6(5) . .
C19 C18 H15 123(3) . .
C17 C18 H15 116(3) . .
N6 C19 C18 124.3(4) . .
N6 C19 H16 115(3) . .
C18 C19 H16 120(2) . .
C21 C20 C25 116.0(6) . .
C21 C20 C17 121.6(5) . .
C25 C20 C17 122.4(5) . .
C20 C21 C22 122.6(6) . .
C20 C21 H17 121(3) . .
C22 C21 H17 116(3) . .
C21 C22 C23 118.2(6) . .
C21 C22 H18 109(3) . .
C23 C22 H18 133(3) . .
C24 C23 C22 121.4(7) . .
C24 C23 H19 113(4) . .
C22 C23 H19 125(4) . .
C23 C24 C25 118.4(7) . .
C23 C24 H20 120(3) . .
C25 C24 H20 122(3) . .
C24 C25 C20 123.4(6) . .
C24 C25 H21 118(4) . .
C20 C25 H21 118(4) . .
N7 C26 C27 121.0(7) . .
N7 C26 H22 118(3) . .
C27 C26 H22 121(2) . .
C28 C27 C26 121.2(7) . .
C28 C27 H23 130(4) . .
C26 C27 H23 109(4) . .
C27 C28 C29 118.0(7) . .
C27 C28 H24 133(2) . .
C29 C28 H24 109(2) . .
C28 C29 C30 120.7(8) . .
C28 C29 H25 118(3) . .
C30 C29 H25 121(3) . .
N7 C30 C29 120.5(6) . .
N7 C30 C31 115.4(5) . .
C29 C30 C31 124.0(6) . .
N8 C31 C32 110.2(4) . .
N8 C31 C30 115.7(5) . .
C32 C31 C30 133.8(5) . .
C31 C32 C33 104.9(5) . .
C31 C32 H26 135(2) . .
C33 C32 H26 119(2) . .
N9 C33 C32 109.2(5) . .
N9 C33 C34 115.6(4) . .
C32 C33 C34 135.2(5) . .
N10 C34 C35 122.2(5) . .
N10 C34 C33 115.6(4) . .
C35 C34 C33 122.2(5) . .
C34 C35 C36 118.7(6) . .
C34 C35 H27 117(3) . .
C36 C35 H27 122(3) . .
C37 C36 C35 118.7(6) . .
C37 C36 H28 125(3) . .
C35 C36 H28 117(3) . .
C36 C37 C38 119.2(6) . .
C36 C37 H29 124(3) . .
C38 C37 H29 116(3) . .
N10 C38 C37 123.8(6) . .
N10 C38 H30 112(3) . .
C37 C38 H30 125(3) . .
N11 C39 B2 177.4(6) . .
N12 C40 C41 123.5(5) . .
N12 C40 H34 117(3) . .
C41 C40 H34 119(3) . .
C42 C41 C40 120.9(5) . .
C42 C41 H35 123(3) . .
C40 C41 H35 116(3) . .
C41 C42 C43 114.3(6) . .
C41 C42 C45 122.4(5) . .
C43 C42 C45 123.2(5) . .
C44 C43 C42 121.8(5) . .
C44 C43 H36 120(3) . .
C42 C43 H36 117(3) . .
N12 C44 C43 123.4(5) . .
N12 C44 H37 115(3) . .
C43 C44 H37 121(3) . .
C50 C45 C46 116.2(7) . .
C50 C45 C42 121.2(6) . .
C46 C45 C42 122.6(6) . .
C45 C46 C47 121.3(7) . .
C45 C46 H38 114(3) . .
C47 C46 H38 122(3) . .
C48 C47 C46 119.2(8) . .
C48 C47 H39 138(3) . .
C46 C47 H39 99(3) . .
C47 C48 C49 122.8(8) . .
C47 C48 H40 121(6) . .
C49 C48 H40 116(6) . .
C50 C49 C48 117.1(9) . .
C50 C49 H41 126(3) . .
C48 C49 H41 117(2) . .
C49 C50 C45 123.2(7) . .
C49 C50 H42 114(3) . .
C45 C50 H42 122(3) . .
C14 B1 H10 101(2) . .
C14 B1 H11 115(2) . .
H10 B1 H11 143(3) . .
C14 B1 H12 113.7(18) . .
H10 B1 H12 70(2) . .
H11 B1 H12 89(2) . .
C39 B2 H31 116(2) . .
C39 B2 H32 115(2) . .
H31 B2 H32 103(3) . .
C39 B2 H33 115(2) . .
H31 B2 H33 92(3) . .
H32 B2 H33 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.936(4) .
Fe1 N3 1.949(3) 2_565
Fe1 N5 2.002(5) .
Fe1 N6 2.005(4) .
Fe1 N4 2.051(4) 2_565
Fe1 N1 2.060(4) .
Fe2 N8 2.038(4) .
Fe2 N9 2.048(4) 2_676
Fe2 N11 2.092(5) .
Fe2 N10 2.161(4) 2_676
Fe2 N12 2.162(4) .
Fe2 N7 2.195(4) .
N1 C1 1.350(6) .
N1 C5 1.357(6) .
N2 C6 1.353(5) .
N2 N3 1.358(4) .
N3 C8 1.346(5) .
N3 Fe1 1.949(3) 2_565
N4 C13 1.337(6) .
N4 C9 1.381(6) .
N4 Fe1 2.051(4) 2_565
N5 C14 1.151(6) .
N6 C15 1.351(6) .
N6 C19 1.352(6) .
N7 C26 1.342(7) .
N7 C30 1.367(7) .
N8 N9 1.351(5) .
N8 C31 1.354(6) .
N9 C33 1.365(6) .
N9 Fe2 2.048(4) 2_676
N10 C38 1.331(6) .
N10 C34 1.348(6) .
N10 Fe2 2.161(4) 2_676
N11 C39 1.144(6) .
N12 C44 1.319(6) .
N12 C40 1.344(6) .
C1 C2 1.355(8) .
C1 H1 1.10(4) .
C2 C3 1.358(9) .
C2 H2 0.92(4) .
C3 C4 1.387(8) .
C3 H3 0.95(4) .
C4 C5 1.385(7) .
C4 H4 0.92(4) .
C5 C6 1.458(6) .
C6 C7 1.370(6) .
C7 C8 1.377(6) .
C7 H5 0.75(4) .
C8 C9 1.440(6) .
C9 C10 1.381(7) .
C10 C11 1.381(7) .
C10 H6 0.90(4) .
C11 C12 1.348(8) .
C11 H7 0.90(4) .
C12 C13 1.374(8) .
C12 H8 0.89(4) .
C13 H9 0.83(4) .
C14 B1 1.600(9) .
C15 C16 1.378(7) .
C15 H13 1.01(4) .
C16 C17 1.384(6) .
C16 H14 0.92(4) .
C17 C18 1.401(6) .
C17 C20 1.489(7) .
C18 C19 1.367(7) .
C18 H15 0.95(4) .
C19 H16 0.94(4) .
C20 C21 1.367(7) .
C20 C25 1.377(8) .
C21 C22 1.372(9) .
C21 H17 0.86(4) .
C22 C23 1.378(10) .
C22 H18 0.90(4) .
C23 C24 1.346(9) .
C23 H19 0.78(4) .
C24 C25 1.361(8) .
C24 H20 0.93(4) .
C25 H21 0.75(4) .
C26 C27 1.389(11) .
C26 H22 1.00(4) .
C27 C28 1.338(12) .
C27 H23 0.79(4) .
C28 C29 1.376(9) .
C28 H24 1.09(4) .
C29 C30 1.378(8) .
C29 H25 0.96(4) .
C30 C31 1.463(7) .
C31 C32 1.377(7) .
C32 C33 1.378(7) .
C32 H26 0.97(4) .
C33 C34 1.454(7) .
C34 C35 1.382(7) .
C35 C36 1.400(9) .
C35 H27 0.97(4) .
C36 C37 1.354(9) .
C36 H28 0.94(4) .
C37 C38 1.371(8) .
C37 H29 0.87(4) .
C38 H30 0.89(4) .
C39 B2 1.610(9) .
C40 C41 1.383(8) .
C40 H34 0.93(4) .
C41 C42 1.377(7) .
C41 H35 0.96(4) .
C42 C43 1.391(7) .
C42 C45 1.493(8) .
C43 C44 1.370(7) .
C43 H36 0.93(4) .
C44 H37 0.94(4) .
C45 C50 1.367(9) .
C45 C46 1.367(9) .
C46 C47 1.393(10) .
C46 H38 0.87(4) .
C47 C48 1.298(13) .
C47 H39 0.95(4) .
C48 C49 1.366(13) .
C48 H40 0.64(5) .
C49 C50 1.365(9) .
C49 H41 1.07(4) .
C50 H42 0.89(4) .
B1 H10 1.17(4) .
B1 H11 1.14(4) .
B1 H12 1.33(4) .
B2 H31 1.09(4) .
B2 H32 1.00(4) .
B2 H33 1.15(4) .
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_4
N2 Fe1 N1 C1 -169.8(5) . .
N3 Fe1 N1 C1 -144.4(9) 2_565 .
N5 Fe1 N1 C1 97.2(5) . .
N6 Fe1 N1 C1 -75.8(5) . .
N4 Fe1 N1 C1 12.2(5) 2_565 .
N2 Fe1 N1 C5 5.2(3) . .
N3 Fe1 N1 C5 30.6(11) 2_565 .
N5 Fe1 N1 C5 -87.8(3) . .
N6 Fe1 N1 C5 99.3(3) . .
N4 Fe1 N1 C5 -172.8(3) 2_565 .
N3 Fe1 N2 C6 176.9(3) 2_565 .
N5 Fe1 N2 C6 81.1(3) . .
N6 Fe1 N2 C6 -93.7(3) . .
N4 Fe1 N2 C6 160.2(9) 2_565 .
N1 Fe1 N2 C6 -7.1(3) . .
N3 Fe1 N2 N3 -1.8(4) 2_565 .
N5 Fe1 N2 N3 -97.7(4) . .
N6 Fe1 N2 N3 87.5(4) . .
N4 Fe1 N2 N3 -18.5(13) 2_565 .
N1 Fe1 N2 N3 174.2(4) . .
C6 N2 N3 C8 -1.2(5) . .
Fe1 N2 N3 C8 177.6(3) . .
C6 N2 N3 Fe1 -176.3(3) . 2_565
Fe1 N2 N3 Fe1 2.5(6) . 2_565
N2 Fe1 N5 C14 -158(4) . .
N3 Fe1 N5 C14 109(4) 2_565 .
N6 Fe1 N5 C14 -19(4) . .
N4 Fe1 N5 C14 30(4) 2_565 .
N1 Fe1 N5 C14 -79(4) . .
N2 Fe1 N6 C15 144.4(4) . .
N3 Fe1 N6 C15 -123.8(4) 2_565 .
N5 Fe1 N6 C15 4.6(13) . .
N4 Fe1 N6 C15 -44.0(4) 2_565 .
N1 Fe1 N6 C15 64.9(4) . .
N2 Fe1 N6 C19 -38.5(4) . .
N3 Fe1 N6 C19 53.3(4) 2_565 .
N5 Fe1 N6 C19 -178.4(9) . .
N4 Fe1 N6 C19 133.1(4) 2_565 .
N1 Fe1 N6 C19 -118.1(4) . .
N8 Fe2 N7 C26 -171.9(5) . .
N9 Fe2 N7 C26 -153.2(7) 2_676 .
N11 Fe2 N7 C26 93.6(5) . .
N10 Fe2 N7 C26 7.4(5) 2_676 .
N12 Fe2 N7 C26 -76.4(5) . .
N8 Fe2 N7 C30 5.7(4) . .
N9 Fe2 N7 C30 24.5(10) 2_676 .
N11 Fe2 N7 C30 -88.8(4) . .
N10 Fe2 N7 C30 -174.9(3) 2_676 .
N12 Fe2 N7 C30 101.2(4) . .
N9 Fe2 N8 N9 0.3(5) 2_676 .
N11 Fe2 N8 N9 -96.2(4) . .
N10 Fe2 N8 N9 -0.4(10) 2_676 .
N12 Fe2 N8 N9 90.7(4) . .
N7 Fe2 N8 N9 176.4(4) . .
N9 Fe2 N8 C31 176.8(4) 2_676 .
N11 Fe2 N8 C31 80.3(4) . .
N10 Fe2 N8 C31 176.1(7) 2_676 .
N12 Fe2 N8 C31 -92.8(4) . .
N7 Fe2 N8 C31 -7.1(4) . .
C31 N8 N9 C33 -0.3(5) . .
Fe2 N8 N9 C33 176.5(3) . .
C31 N8 N9 Fe2 -177.2(3) . 2_676
Fe2 N8 N9 Fe2 -0.4(7) . 2_676
N8 Fe2 N11 C39 88(28) . .
N9 Fe2 N11 C39 -4(28) 2_676 .
N10 Fe2 N11 C39 -81(28) 2_676 .
N12 Fe2 N11 C39 -131(28) . .
N7 Fe2 N11 C39 164(28) . .
N8 Fe2 N12 C44 -44.4(4) . .
N9 Fe2 N12 C44 47.2(4) 2_676 .
N11 Fe2 N12 C44 174.2(7) . .
N10 Fe2 N12 C44 124.2(4) 2_676 .
N7 Fe2 N12 C44 -121.1(4) . .
N8 Fe2 N12 C40 138.2(4) . .
N9 Fe2 N12 C40 -130.2(4) 2_676 .
N11 Fe2 N12 C40 -3.2(11) . .
N10 Fe2 N12 C40 -53.1(4) 2_676 .
N7 Fe2 N12 C40 61.5(4) . .
C5 N1 C1 C2 0.1(8) . .
Fe1 N1 C1 C2 175.0(5) . .
N1 C1 C2 C3 2.4(10) . .
C1 C2 C3 C4 -2.1(10) . .
C2 C3 C4 C5 -0.6(10) . .
C1 N1 C5 C4 -2.9(7) . .
Fe1 N1 C5 C4 -178.7(4) . .
C1 N1 C5 C6 172.9(4) . .
Fe1 N1 C5 C6 -2.8(5) . .
C3 C4 C5 N1 3.2(9) . .
C3 C4 C5 C6 -172.3(5) . .
N3 N2 C6 C7 1.1(5) . .
Fe1 N2 C6 C7 -178.0(3) . .
N3 N2 C6 C5 -173.5(4) . .
Fe1 N2 C6 C5 7.5(5) . .
N1 C5 C6 N2 -2.7(6) . .
C4 C5 C6 N2 173.1(5) . .
N1 C5 C6 C7 -175.2(5) . .
C4 C5 C6 C7 0.6(9) . .
N2 C6 C7 C8 -0.5(6) . .
C5 C6 C7 C8 172.2(5) . .
N2 N3 C8 C7 0.9(5) . .
Fe1 N3 C8 C7 176.9(3) 2_565 .
N2 N3 C8 C9 178.5(4) . .
Fe1 N3 C8 C9 -5.4(5) 2_565 .
C6 C7 C8 N3 -0.2(6) . .
C6 C7 C8 C9 -177.2(5) . .
C13 N4 C9 C10 2.1(7) . .
Fe1 N4 C9 C10 -178.5(4) 2_565 .
C13 N4 C9 C8 -175.2(4) . .
Fe1 N4 C9 C8 4.2(5) 2_565 .
N3 C8 C9 N4 0.5(6) . .
C7 C8 C9 N4 177.4(5) . .
N3 C8 C9 C10 -176.6(5) . .
C7 C8 C9 C10 0.2(9) . .
N4 C9 C10 C11 -0.3(8) . .
C8 C9 C10 C11 176.7(5) . .
C9 C10 C11 C12 -1.8(9) . .
C10 C11 C12 C13 2.0(9) . .
C9 N4 C13 C12 -2.0(8) . .
Fe1 N4 C13 C12 178.8(4) 2_565 .
C11 C12 C13 N4 -0.1(10) . .
Fe1 N5 C14 B1 139(13) . .
C19 N6 C15 C16 -2.9(7) . .
Fe1 N6 C15 C16 174.4(4) . .
N6 C15 C16 C17 0.9(8) . .
C15 C16 C17 C18 1.6(7) . .
C15 C16 C17 C20 -175.4(4) . .
C16 C17 C18 C19 -1.9(7) . .
C20 C17 C18 C19 175.0(4) . .
C15 N6 C19 C18 2.5(7) . .
Fe1 N6 C19 C18 -174.7(4) . .
C17 C18 C19 N6 -0.2(8) . .
C16 C17 C20 C21 -27.3(7) . .
C18 C17 C20 C21 156.0(5) . .
C16 C17 C20 C25 153.2(5) . .
C18 C17 C20 C25 -23.6(8) . .
C25 C20 C21 C22 -1.3(9) . .
C17 C20 C21 C22 179.1(6) . .
C20 C21 C22 C23 1.2(11) . .
C21 C22 C23 C24 -1.2(11) . .
C22 C23 C24 C25 1.4(12) . .
C23 C24 C25 C20 -1.6(11) . .
C21 C20 C25 C24 1.6(9) . .
C17 C20 C25 C24 -178.8(6) . .
C30 N7 C26 C27 -0.6(9) . .
Fe2 N7 C26 C27 176.9(5) . .
N7 C26 C27 C28 4.1(12) . .
C26 C27 C28 C29 -3.5(13) . .
C27 C28 C29 C30 -0.3(12) . .
C26 N7 C30 C29 -3.1(9) . .
Fe2 N7 C30 C29 179.0(5) . .
C26 N7 C30 C31 174.1(5) . .
Fe2 N7 C30 C31 -3.9(6) . .
C28 C29 C30 N7 3.6(10) . .
C28 C29 C30 C31 -173.3(6) . .
N9 N8 C31 C32 0.5(6) . .
Fe2 N8 C31 C32 -176.9(3) . .
N9 N8 C31 C30 -175.3(4) . .
Fe2 N8 C31 C30 7.3(6) . .
N7 C30 C31 N8 -1.8(7) . .
C29 C30 C31 N8 175.2(6) . .
N7 C30 C31 C32 -176.4(6) . .
C29 C30 C31 C32 0.6(10) . .
N8 C31 C32 C33 -0.5(6) . .
C30 C31 C32 C33 174.3(6) . .
N8 N9 C33 C32 0.0(6) . .
Fe2 N9 C33 C32 177.5(3) 2_676 .
N8 N9 C33 C34 179.3(4) . .
Fe2 N9 C33 C34 -3.2(6) 2_676 .
C31 C32 C33 N9 0.3(6) . .
C31 C32 C33 C34 -178.9(6) . .
C38 N10 C34 C35 0.9(8) . .
Fe2 N10 C34 C35 -176.6(4) 2_676 .
C38 N10 C34 C33 -179.0(4) . .
Fe2 N10 C34 C33 3.5(5) 2_676 .
N9 C33 C34 N10 -0.4(7) . .
C32 C33 C34 N10 178.8(6) . .
N9 C33 C34 C35 179.7(5) . .
C32 C33 C34 C35 -1.2(9) . .
N10 C34 C35 C36 0.3(9) . .
C33 C34 C35 C36 -179.7(5) . .
C34 C35 C36 C37 -1.2(10) . .
C35 C36 C37 C38 0.8(11) . .
C34 N10 C38 C37 -1.4(9) . .
Fe2 N10 C38 C37 175.7(5) 2_676 .
C36 C37 C38 N10 0.6(11) . .
Fe2 N11 C39 B2 122(26) . .
C44 N12 C40 C41 -4.6(8) . .
Fe2 N12 C40 C41 172.8(4) . .
N12 C40 C41 C42 0.9(9) . .
C40 C41 C42 C43 2.5(8) . .
C40 C41 C42 C45 -176.7(5) . .
C41 C42 C43 C44 -2.2(8) . .
C45 C42 C43 C44 176.9(5) . .
C40 N12 C44 C43 4.9(8) . .
Fe2 N12 C44 C43 -172.7(4) . .
C42 C43 C44 N12 -1.6(9) . .
C41 C42 C45 C50 -175.2(6) . .
C43 C42 C45 C50 5.6(8) . .
C41 C42 C45 C46 5.8(9) . .
C43 C42 C45 C46 -173.3(6) . .
C50 C45 C46 C47 0.1(11) . .
C42 C45 C46 C47 179.1(7) . .
C45 C46 C47 C48 0.8(13) . .
C46 C47 C48 C49 -0.8(15) . .
C47 C48 C49 C50 -0.1(14) . .
C48 C49 C50 C45 1.1(12) . .
C46 C45 C50 C49 -1.1(11) . .
C42 C45 C50 C49 179.9(6) . .
