#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110515.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_4110515
loop_
_publ_author_name
'Luminita Marilena Toma'
'Rodrigue Lescouëzec'
'Jorge Pasán'
'Catalina Ruiz-Pérez'
'Jacqueline Vaissermann'
'Joan Cano'
'Rosa Carrasco'
'Wolfgang Wernsdorfer'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 [Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4842
_journal_page_last               4853
_journal_paper_doi               10.1021/ja058030v
_journal_volume                  128
_journal_year                    2006
_chemical_compound_source
;
 ?
;
_chemical_formula_moiety         '(P(C6H5)4 1+, [Fe(C8H6N4)(CN)4] 1-, H2O'
_chemical_formula_sum            'C36 H28 Fe N8 O P'
_chemical_formula_weight         675.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 117.261(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.6916(10)
_cell_length_b                   13.9812(10)
_cell_length_c                   31.1808(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      12
_cell_volume                     13056.3(16)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
 Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius CAD4
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12212
_diffrn_reflns_theta_full        24.970
_diffrn_reflns_theta_max         24.970
_diffrn_reflns_theta_min         1.360
_diffrn_standards_decay_%        5.52
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' dark red '
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1520
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000504
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= 
Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
6.48 1.31 4.99 0.812 -0.623
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0612
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0578
_reflns_limit_h_max              35
_reflns_limit_h_min              -40
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                6213
_reflns_number_total             11472
_reflns_threshold_expression     I>1.50u(I)
_cod_data_source_file            ja058030vsi20060216_100938_1.cif
_cod_data_source_block           COMPOUND1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C36 H28 Fe1 N8 O1 P1 '
_cod_database_code               4110515
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
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.22931(2) 0.45197(5) 0.03160(2) 0.0356 1.0000 Uani . .
Fe2 Fe 0.48101(2) 0.70741(5) 0.03870(2) 0.0357 1.0000 Uani . .
N1 N 0.18310(15) 0.4638(3) 0.09612(16) 0.0554 1.0000 Uani . .
N2 N 0.27109(17) 0.2668(3) 0.08400(17) 0.0598 1.0000 Uani . .
N3 N 0.31030(16) 0.5651(4) 0.10447(16) 0.0624 1.0000 Uani . .
N4 N 0.14605(17) 0.3409(4) -0.0404(2) 0.0728 1.0000 Uani . .
N5 N 0.43327(14) 0.7234(3) 0.10137(14) 0.0505 1.0000 Uani . .
N6 N 0.52319(18) 0.5210(4) 0.09013(18) 0.0651 1.0000 Uani . .
N7 N 0.56073(16) 0.8200(4) 0.11365(17) 0.0609 1.0000 Uani . .
N8 N 0.39708(18) 0.5991(5) -0.0335(2) 0.0816 1.0000 Uani . .
N11 N 0.25900(13) 0.4487(3) -0.01061(13) 0.0405 1.0000 Uani . .
N12 N 0.20615(13) 0.5746(3) -0.00377(14) 0.0422 1.0000 Uani . .
N14 N 0.26880(18) 0.5406(4) -0.06926(18) 0.0710 1.0000 Uani . .
N17 N 0.20563(18) 0.6687(4) -0.06710(18) 0.0712 1.0000 Uani . .
N21 N 0.51079(12) 0.7035(3) -0.00381(13) 0.0397 1.0000 Uani . .
N22 N 0.45857(13) 0.8303(3) 0.00341(13) 0.0411 1.0000 Uani . .
N24 N 0.52285(17) 0.7970(4) -0.06003(16) 0.0630 1.0000 Uani . .
N27 N 0.46050(17) 0.9283(4) -0.05735(17) 0.0646 1.0000 Uani . .
C1 C 0.20071(16) 0.4607(3) 0.07238(17) 0.0414 1.0000 Uani . .
C2 C 0.25520(16) 0.3353(4) 0.06481(18) 0.0429 1.0000 Uani . .
C3 C 0.28059(16) 0.5222(4) 0.07880(16) 0.0398 1.0000 Uani . .
C4 C 0.17711(18) 0.3820(4) -0.01450(19) 0.0492 1.0000 Uani . .
C5 C 0.45140(16) 0.7173(3) 0.07828(16) 0.0395 1.0000 Uani . .
C6 C 0.50643(17) 0.5902(4) 0.07114(17) 0.0427 1.0000 Uani . .
C7 C 0.53154(16) 0.7761(4) 0.08647(16) 0.0416 1.0000 Uani . .
C8 C 0.42805(18) 0.6386(4) -0.00714(18) 0.0492 1.0000 Uani . .
C11 C 0.28866(18) 0.3856(4) -0.01015(19) 0.0494 1.0000 Uani . .
C12 C 0.30965(19) 0.3967(5) -0.0382(2) 0.0608 1.0000 Uani . .
C13 C 0.2989(2) 0.4766(6) -0.0673(2) 0.0722 1.0000 Uani . .
C15 C 0.25053(18) 0.5234(4) -0.04101(17) 0.0481 1.0000 Uani . .
C16 C 0.21787(17) 0.5931(4) -0.03869(18) 0.0497 1.0000 Uani . .
C18 C 0.1793(2) 0.7305(4) -0.0598(3) 0.0751 1.0000 Uani . .
C19 C 0.1671(2) 0.7204(4) -0.0238(2) 0.0672 1.0000 Uani . .
C20 C 0.18072(18) 0.6383(4) 0.0038(2) 0.0540 1.0000 Uani . .
C21 C 0.53780(19) 0.6352(4) -0.00533(19) 0.0527 1.0000 Uani . .
C22 C 0.5588(2) 0.6472(5) -0.0341(2) 0.0663 1.0000 Uani . .
C23 C 0.5508(2) 0.7302(6) -0.0600(2) 0.0729 1.0000 Uani . .
C25 C 0.50388(18) 0.7808(4) -0.03267(17) 0.0471 1.0000 Uani . .
C26 C 0.47271(17) 0.8508(4) -0.02944(17) 0.0456 1.0000 Uani . .
C28 C 0.4330(2) 0.9874(4) -0.0514(2) 0.0661 1.0000 Uani . .
C29 C 0.41901(18) 0.9763(4) -0.0170(2) 0.0569 1.0000 Uani . .
C30 C 0.43199(17) 0.8936(4) 0.01014(18) 0.0488 1.0000 Uani . .
P1 P 0.0000 0.78716(14) 0.2500 0.0339 1.0000 Uani S T
P2 P 0.0000 0.30410(14) 0.2500 0.0320 1.0000 Uani S T
P3 P 0.25406(4) 0.54386(11) 0.24529(4) 0.0340 1.0000 Uani . .
C31 C -0.03356(16) 0.7117(4) 0.26678(16) 0.0360 1.0000 Uani . .
C32 C -0.03826(17) 0.7300(4) 0.30813(17) 0.0429 1.0000 Uani . .
C33 C -0.06578(18) 0.6718(4) 0.31918(19) 0.0542 1.0000 Uani . .
C34 C -0.08876(19) 0.5984(4) 0.2886(2) 0.0553 1.0000 Uani . .
C35 C -0.08505(19) 0.5814(4) 0.2475(2) 0.0558 1.0000 Uani . .
C36 C -0.05633(17) 0.6361(4) 0.23733(19) 0.0478 1.0000 Uani . .
C41 C 0.03449(16) 0.8617(4) 0.30014(16) 0.0383 1.0000 Uani . .
C42 C 0.07839(16) 0.8362(4) 0.33075(18) 0.0467 1.0000 Uani . .
C43 C 0.10323(19) 0.8934(5) 0.3703(2) 0.0619 1.0000 Uani . .
C44 C 0.0852(2) 0.9739(5) 0.3792(2) 0.0594 1.0000 Uani . .
C45 C 0.0417(2) 0.9978(4) 0.3491(2) 0.0645 1.0000 Uani . .
C46 C 0.01602(19) 0.9431(4) 0.3095(2) 0.0521 1.0000 Uani . .
C51 C 0.04189(15) 0.2276(3) 0.24808(15) 0.0334 1.0000 Uani . .
C52 C 0.04138(16) 0.2037(4) 0.20471(16) 0.0440 1.0000 Uani . .
C53 C 0.07082(17) 0.1367(4) 0.20353(17) 0.0488 1.0000 Uani . .
C54 C 0.10041(18) 0.0927(4) 0.24551(19) 0.0523 1.0000 Uani . .
C55 C 0.10127(16) 0.1145(4) 0.28875(18) 0.0490 1.0000 Uani . .
C56 C 0.07170(15) 0.1824(4) 0.29066(15) 0.0401 1.0000 Uani . .
C61 C 0.02456(16) 0.3796(4) 0.30257(15) 0.0361 1.0000 Uani . .
C62 C -0.00272(17) 0.4201(4) 0.32046(17) 0.0458 1.0000 Uani . .
C63 C 0.0157(2) 0.4821(4) 0.35953(19) 0.0567 1.0000 Uani . .
C64 C 0.0603(2) 0.5031(4) 0.38025(18) 0.0547 1.0000 Uani . .
C65 C 0.0870(2) 0.4642(4) 0.36286(19) 0.0558 1.0000 Uani . .
C66 C 0.06937(17) 0.4008(4) 0.32426(18) 0.0474 1.0000 Uani . .
C71 C 0.28708(16) 0.6126(3) 0.29832(16) 0.0382 1.0000 Uani . .
C72 C 0.26625(18) 0.6854(4) 0.31020(17) 0.0486 1.0000 Uani . .
C73 C 0.2905(2) 0.7428(4) 0.3502(2) 0.0586 1.0000 Uani . .
C74 C 0.3359(2) 0.7266(5) 0.37789(19) 0.0589 1.0000 Uani . .
C75 C 0.35648(19) 0.6540(5) 0.3664(2) 0.0639 1.0000 Uani . .
C76 C 0.33284(17) 0.5970(4) 0.32670(18) 0.0481 1.0000 Uani . .
C81 C 0.22945(16) 0.6240(4) 0.19487(16) 0.0380 1.0000 Uani . .
C82 C 0.25772(19) 0.6784(4) 0.1829(2) 0.0599 1.0000 Uani . .
C83 C 0.2387(2) 0.7400(5) 0.1437(2) 0.0710 1.0000 Uani . .
C84 C 0.1939(2) 0.7509(4) 0.11826(19) 0.0613 1.0000 Uani . .
C85 C 0.1661(2) 0.6979(5) 0.1307(2) 0.0617 1.0000 Uani . .
C86 C 0.18351(18) 0.6340(4) 0.16862(19) 0.0504 1.0000 Uani . .
C91 C 0.21205(15) 0.4776(4) 0.25310(15) 0.0354 1.0000 Uani . .
C92 C 0.18430(17) 0.4186(4) 0.21554(17) 0.0451 1.0000 Uani . .
C93 C 0.15388(17) 0.3604(4) 0.2212(2) 0.0510 1.0000 Uani . .
C94 C 0.15233(18) 0.3598(4) 0.2644(2) 0.0521 1.0000 Uani . .
C95 C 0.17947(19) 0.4181(4) 0.30166(19) 0.0517 1.0000 Uani . .
C96 C 0.20965(17) 0.4776(4) 0.29582(17) 0.0459 1.0000 Uani . .
C101 C 0.28884(16) 0.4574(4) 0.23613(16) 0.0366 1.0000 Uani . .
C102 C 0.29419(16) 0.4551(4) 0.19483(16) 0.0423 1.0000 Uani . .
C103 C 0.32191(18) 0.3880(4) 0.19030(18) 0.0514 1.0000 Uani . .
C104 C 0.34448(19) 0.3229(4) 0.2267(2) 0.0547 1.0000 Uani . .
C105 C 0.3391(2) 0.3251(4) 0.2675(2) 0.0563 1.0000 Uani . .
C106 C 0.31112(19) 0.3910(4) 0.27242(19) 0.0510 1.0000 Uani . .
O1 O 0.5783(2) 0.3535(4) 0.11543(19) 0.1224 1.0000 Uani . .
O2 O 0.3359(3) 0.1235(5) 0.1302(2) 0.1500 1.0000 Uani . .
H111 H 0.2960 0.3286 0.0117 0.067(2) 1.0000 Uiso . .
H121 H 0.3319 0.3485 -0.0379 0.067(2) 1.0000 Uiso . .
H131 H 0.3145 0.4877 -0.0879 0.067(2) 1.0000 Uiso . .
H181 H 0.1679 0.7878 -0.0816 0.067(2) 1.0000 Uiso . .
H191 H 0.1488 0.7700 -0.0178 0.067(2) 1.0000 Uiso . .
H201 H 0.1712 0.6263 0.0292 0.067(2) 1.0000 Uiso . .
H211 H 0.5429 0.5756 0.0144 0.067(2) 1.0000 Uiso . .
H221 H 0.5791 0.5967 -0.0360 0.067(2) 1.0000 Uiso . .
H231 H 0.5668 0.7407 -0.0800 0.067(2) 1.0000 Uiso . .
H281 H 0.4214 1.0441 -0.0737 0.067(2) 1.0000 Uiso . .
H291 H 0.4003 1.0260 -0.0115 0.067(2) 1.0000 Uiso . .
H301 H 0.4218 0.8810 0.0351 0.067(2) 1.0000 Uiso . .
H321 H -0.0222 0.7853 0.3296 0.067(2) 1.0000 Uiso . .
H331 H -0.0690 0.6828 0.3491 0.067(2) 1.0000 Uiso . .
H341 H -0.1081 0.5563 0.2970 0.067(2) 1.0000 Uiso . .
H351 H -0.1034 0.5303 0.2247 0.067(2) 1.0000 Uiso . .
H361 H -0.0519 0.6203 0.2084 0.067(2) 1.0000 Uiso . .
H421 H 0.0919 0.7776 0.3243 0.067(2) 1.0000 Uiso . .
H431 H 0.1347 0.8759 0.3925 0.067(2) 1.0000 Uiso . .
H441 H 0.1037 1.0152 0.4076 0.067(2) 1.0000 Uiso . .
H451 H 0.0280 1.0562 0.3558 0.067(2) 1.0000 Uiso . .
H461 H -0.0156 0.9614 0.2876 0.067(2) 1.0000 Uiso . .
H521 H 0.0193 0.2347 0.1740 0.067(2) 1.0000 Uiso . .
H531 H 0.0707 0.1204 0.1722 0.067(2) 1.0000 Uiso . .
H541 H 0.1216 0.0439 0.2445 0.067(2) 1.0000 Uiso . .
H551 H 0.1229 0.0819 0.3188 0.067(2) 1.0000 Uiso . .
H561 H 0.0721 0.1984 0.3222 0.067(2) 1.0000 Uiso . .
H621 H -0.0354 0.4043 0.3052 0.067(2) 1.0000 Uiso . .
H631 H -0.0035 0.5119 0.3725 0.067(2) 1.0000 Uiso . .
H641 H 0.0735 0.5474 0.4086 0.067(2) 1.0000 Uiso . .
H651 H 0.1195 0.4806 0.3779 0.067(2) 1.0000 Uiso . .
H661 H 0.0892 0.3709 0.3121 0.067(2) 1.0000 Uiso . .
H721 H 0.2337 0.6970 0.2899 0.067(2) 1.0000 Uiso . .
H731 H 0.2753 0.7950 0.3590 0.067(2) 1.0000 Uiso . .
H741 H 0.3538 0.7687 0.4064 0.067(2) 1.0000 Uiso . .
H751 H 0.3892 0.6410 0.3872 0.067(2) 1.0000 Uiso . .
H761 H 0.3482 0.5448 0.3180 0.067(2) 1.0000 Uiso . .
H821 H 0.2912 0.6733 0.2022 0.067(2) 1.0000 Uiso . .
H831 H 0.2584 0.7776 0.1339 0.067(2) 1.0000 Uiso . .
H841 H 0.1812 0.7971 0.0908 0.067(2) 1.0000 Uiso . .
H851 H 0.1331 0.7054 0.1117 0.067(2) 1.0000 Uiso . .
H861 H 0.1631 0.5955 0.1772 0.067(2) 1.0000 Uiso . .
H921 H 0.1861 0.4184 0.1843 0.067(2) 1.0000 Uiso . .
H931 H 0.1332 0.3197 0.1941 0.067(2) 1.0000 Uiso . .
H941 H 0.1310 0.3160 0.2688 0.067(2) 1.0000 Uiso . .
H951 H 0.1777 0.4175 0.3329 0.067(2) 1.0000 Uiso . .
H961 H 0.2297 0.5204 0.3228 0.067(2) 1.0000 Uiso . .
H1021 H 0.2781 0.5022 0.1684 0.067(2) 1.0000 Uiso . .
H1031 H 0.3256 0.3868 0.1604 0.067(2) 1.0000 Uiso . .
H1041 H 0.3644 0.2735 0.2230 0.067(2) 1.0000 Uiso . .
H1051 H 0.3559 0.2791 0.2942 0.067(2) 1.0000 Uiso . .
H1061 H 0.3067 0.3911 0.3020 0.067(2) 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'Fe  ' 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 . Fe1 C3 . 178.4(2) yes
C4 . Fe1 C2 . 90.3(2) yes
C3 . Fe1 C2 . 89.7(2) yes
C4 . Fe1 C1 . 87.9(2) yes
C3 . Fe1 C1 . 90.5(2) yes
C2 . Fe1 C1 . 86.5(2) yes
C4 . Fe1 N12 . 91.82(19) yes
C3 . Fe1 N12 . 88.36(18) yes
C2 . Fe1 N12 . 175.91(19) yes
C1 . Fe1 N12 . 97.12(19) yes
C4 . Fe1 N11 . 93.33(19) yes
C3 . Fe1 N11 . 88.31(17) yes
C2 . Fe1 N11 . 95.49(19) yes
C1 . Fe1 N11 . 177.69(19) yes
N12 . Fe1 N11 . 80.88(17) yes
C8 . Fe2 C7 . 176.5(2) yes
C8 . Fe2 C6 . 90.1(2) yes
C7 . Fe2 C6 . 89.7(2) yes
C8 . Fe2 C5 . 86.3(2) yes
C7 . Fe2 C5 . 90.1(2) yes
C6 . Fe2 C5 . 87.7(2) yes
C8 . Fe2 N22 . 91.9(2) yes
C7 . Fe2 N22 . 88.53(19) yes
C6 . Fe2 N22 . 175.31(19) yes
C5 . Fe2 N22 . 96.64(18) yes
C8 . Fe2 N21 . 93.97(19) yes
C7 . Fe2 N21 . 89.55(17) yes
C6 . Fe2 N21 . 95.08(19) yes
C5 . Fe2 N21 . 177.18(19) yes
N22 . Fe2 N21 . 80.55(16) yes
C15 . N11 C11 . 115.9(4) yes
C15 . N11 Fe1 . 116.0(3) yes
C11 . N11 Fe1 . 127.8(3) yes
C20 . N12 C16 . 117.8(4) yes
C20 . N12 Fe1 . 126.8(4) yes
C16 . N12 Fe1 . 115.4(3) yes
C15 . N14 C13 . 115.4(5) yes
C18 . N17 C16 . 115.7(5) yes
C25 . N21 C21 . 117.3(4) yes
C25 . N21 Fe2 . 115.7(3) yes
C21 . N21 Fe2 . 126.9(3) yes
C30 . N22 C26 . 118.3(4) yes
C30 . N22 Fe2 . 126.4(3) yes
C26 . N22 Fe2 . 115.3(3) yes
C25 . N24 C23 . 116.2(5) yes
C28 . N27 C26 . 116.5(5) yes
N1 . C1 Fe1 . 178.2(5) yes
N2 . C2 Fe1 . 178.5(5) yes
N3 . C3 Fe1 . 176.9(4) yes
N4 . C4 Fe1 . 177.8(5) yes
N5 . C5 Fe2 . 179.2(4) yes
N6 . C6 Fe2 . 176.9(5) yes
N7 . C7 Fe2 . 177.2(5) yes
N8 . C8 Fe2 . 179.2(5) yes
H111 . C11 C12 . 119.205 no
H111 . C11 N11 . 119.022 no
C12 . C11 N11 . 121.8(5) yes
H121 . C12 C13 . 121.256 no
H121 . C12 C11 . 121.516 no
C13 . C12 C11 . 117.2(6) yes
H131 . C13 N14 . 118.322 no
H131 . C13 C12 . 119.065 no
N14 . C13 C12 . 122.6(5) yes
C16 . C15 N14 . 119.7(5) yes
C16 . C15 N11 . 113.2(4) yes
N14 . C15 N11 . 127.0(5) yes
N17 . C16 N12 . 125.6(5) yes
N17 . C16 C15 . 120.0(5) yes
N12 . C16 C15 . 114.2(4) yes
H181 . C18 C19 . 118.088 no
H181 . C18 N17 . 118.687 no
C19 . C18 N17 . 123.2(5) yes
H191 . C19 C20 . 121.051 no
H191 . C19 C18 . 121.692 no
C20 . C19 C18 . 117.3(6) yes
H201 . C20 N12 . 119.789 no
H201 . C20 C19 . 119.947 no
N12 . C20 C19 . 120.3(5) yes
H211 . C21 C22 . 120.164 no
H211 . C21 N21 . 120.146 no
C22 . C21 N21 . 119.7(6) yes
H221 . C22 C23 . 121.200 no
H221 . C22 C21 . 121.086 no
C23 . C22 C21 . 117.7(6) yes
H231 . C23 N24 . 118.777 no
H231 . C23 C22 . 118.269 no
N24 . C23 C22 . 123.0(5) yes
C26 . C25 N24 . 120.7(5) yes
C26 . C25 N21 . 113.3(4) yes
N24 . C25 N21 . 126.0(5) yes
N27 . C26 N22 . 124.1(5) yes
N27 . C26 C25 . 120.8(4) yes
N22 . C26 C25 . 115.1(4) yes
H281 . C28 C29 . 117.950 no
H281 . C28 N27 . 118.134 no
C29 . C28 N27 . 123.9(5) yes
H291 . C29 C30 . 121.428 no
H291 . C29 C28 . 121.689 no
C30 . C29 C28 . 116.9(5) yes
H301 . C30 N22 . 119.792 no
H301 . C30 C29 . 120.043 no
N22 . C30 C29 . 120.2(5) yes
C41 . P1 C31 . 109.4(2) yes
C41 . P1 C31 5_555 110.7(2) yes
C31 . P1 C31 5_555 107.8(3) yes
C41 . P1 C41 5_555 108.9(3) yes
C31 . P1 C41 5_555 110.7(2) yes
C31 5_555 P1 C41 5_555 109.4(2) yes
C61 . P2 C51 . 109.8(2) yes
C61 . P2 C51 5_555 111.1(2) yes
C51 . P2 C51 5_555 106.8(3) yes
C61 . P2 C61 5_555 108.2(3) yes
C51 . P2 C61 5_555 111.1(2) yes
C51 5_555 P2 C61 5_555 109.8(2) yes
C101 . P3 C91 . 106.6(2) yes
C101 . P3 C81 . 110.8(2) yes
C91 . P3 C81 . 111.3(2) yes
C101 . P3 C71 . 109.5(2) yes
C91 . P3 C71 . 110.2(2) yes
C81 . P3 C71 . 108.4(2) yes
C36 . C31 C32 . 119.5(4) yes
C36 . C31 P1 . 119.4(3) yes
C32 . C31 P1 . 121.1(4) yes
H321 . C32 C33 . 120.104 no
H321 . C32 C31 . 120.325 no
C33 . C32 C31 . 119.6(5) yes
H331 . C33 C34 . 119.653 no
H331 . C33 C32 . 120.761 no
C34 . C33 C32 . 119.6(5) yes
H341 . C34 C35 . 119.755 no
H341 . C34 C33 . 119.128 no
C35 . C34 C33 . 121.1(5) yes
H351 . C35 C36 . 120.326 no
H351 . C35 C34 . 120.018 no
C36 . C35 C34 . 119.6(5) yes
H361 . C36 C35 . 119.526 no
H361 . C36 C31 . 119.999 no
C35 . C36 C31 . 120.5(5) yes
C46 . C41 C42 . 120.2(5) yes
C46 . C41 P1 . 119.0(4) yes
C42 . C41 P1 . 120.7(4) yes
H421 . C42 C43 . 120.504 no
H421 . C42 C41 . 120.633 no
C43 . C42 C41 . 118.9(5) yes
H431 . C43 C44 . 119.570 no
H431 . C43 C42 . 119.565 no
C44 . C43 C42 . 120.9(5) yes
H441 . C44 C45 . 119.989 no
H441 . C44 C43 . 120.111 no
C45 . C44 C43 . 119.9(5) yes
H451 . C45 C46 . 118.776 no
H451 . C45 C44 . 120.277 no
C46 . C45 C44 . 120.9(6) yes
H461 . C46 C45 . 120.440 no
H461 . C46 C41 . 120.356 no
C45 . C46 C41 . 119.2(5) yes
C56 . C51 C52 . 120.1(4) yes
C56 . C51 P2 . 118.2(3) yes
C52 . C51 P2 . 121.2(3) yes
H521 . C52 C53 . 119.728 no
H521 . C52 C51 . 120.060 no
C53 . C52 C51 . 120.2(4) yes
H531 . C53 C54 . 120.190 no
H531 . C53 C52 . 120.063 no
C54 . C53 C52 . 119.7(4) yes
H541 . C54 C55 . 119.391 no
H541 . C54 C53 . 119.487 no
C55 . C54 C53 . 121.1(5) yes
H551 . C55 C56 . 119.926 no
H551 . C55 C54 . 120.127 no
C56 . C55 C54 . 119.9(4) yes
H561 . C56 C51 . 120.801 no
H561 . C56 C55 . 120.297 no
C51 . C56 C55 . 118.9(4) yes
C66 . C61 C62 . 119.5(4) yes
C66 . C61 P2 . 121.1(4) yes
C62 . C61 P2 . 119.3(4) yes
H621 . C62 C63 . 120.373 no
H621 . C62 C61 . 120.128 no
C63 . C62 C61 . 119.5(5) yes
H631 . C63 C64 . 119.649 no
H631 . C63 C62 . 120.258 no
C64 . C63 C62 . 120.1(5) yes
H641 . C64 C65 . 119.567 no
H641 . C64 C63 . 119.762 no
C65 . C64 C63 . 120.7(5) yes
H651 . C65 C66 . 119.599 no
H651 . C65 C64 . 120.260 no
C66 . C65 C64 . 120.1(5) yes
H661 . C66 C61 . 119.947 no
H661 . C66 C65 . 119.976 no
C61 . C66 C65 . 120.1(5) yes
C76 . C71 C72 . 119.6(5) yes
C76 . C71 P3 . 122.6(4) yes
C72 . C71 P3 . 117.8(4) yes
H721 . C72 C73 . 119.925 no
H721 . C72 C71 . 119.810 no
C73 . C72 C71 . 120.3(5) yes
H731 . C73 C74 . 120.541 no
H731 . C73 C72 . 120.062 no
C74 . C73 C72 . 119.4(5) yes
H741 . C74 C75 . 119.815 no
H741 . C74 C73 . 119.809 no
C75 . C74 C73 . 120.4(5) yes
H751 . C75 C76 . 119.071 no
H751 . C75 C74 . 120.156 no
C76 . C75 C74 . 120.8(5) yes
H761 . C76 C75 . 120.474 no
H761 . C76 C71 . 119.944 no
C75 . C76 C71 . 119.6(5) yes
C86 . C81 C82 . 120.0(5) yes
C86 . C81 P3 . 121.5(4) yes
C82 . C81 P3 . 118.4(4) yes
H821 . C82 C83 . 120.600 no
H821 . C82 C81 . 120.992 no
C83 . C82 C81 . 118.4(5) yes
H831 . C83 C84 . 118.745 no
H831 . C83 C82 . 119.437 no
C84 . C83 C82 . 121.8(6) yes
H841 . C84 C85 . 120.485 no
H841 . C84 C83 . 119.972 no
C85 . C84 C83 . 119.5(5) yes
H851 . C85 C86 . 119.778 no
H851 . C85 C84 . 119.591 no
C86 . C85 C84 . 120.6(6) yes
H861 . C86 C85 . 120.223 no
H861 . C86 C81 . 120.239 no
C85 . C86 C81 . 119.5(5) yes
C96 . C91 C92 . 120.2(4) yes
C96 . C91 P3 . 122.1(4) yes
C92 . C91 P3 . 117.4(3) yes
H921 . C92 C93 . 119.997 no
H921 . C92 C91 . 120.316 no
C93 . C92 C91 . 119.7(4) yes
H931 . C93 C94 . 120.315 no
H931 . C93 C92 . 120.154 no
C94 . C93 C92 . 119.5(5) yes
H941 . C94 C95 . 119.291 no
H941 . C94 C93 . 119.479 no
C95 . C94 C93 . 121.2(5) yes
H951 . C95 C96 . 120.401 no
H951 . C95 C94 . 120.305 no
C96 . C95 C94 . 119.3(5) yes
H961 . C96 C91 . 119.954 no
H961 . C96 C95 . 120.016 no
C91 . C96 C95 . 120.0(5) yes
C106 . C101 C102 . 119.5(5) yes
C106 . C101 P3 . 118.0(3) yes
C102 . C101 P3 . 122.5(4) yes
H1021 . C102 C103 . 120.242 no
H1021 . C102 C101 . 120.025 no
C103 . C102 C101 . 119.7(5) yes
H1031 . C103 C104 . 119.961 no
H1031 . C103 C102 . 119.348 no
C104 . C103 C102 . 120.7(5) yes
H1041 . C104 C105 . 120.100 no
H1041 . C104 C103 . 120.342 no
C105 . C104 C103 . 119.6(5) yes
H1051 . C105 C106 . 119.681 no
H1051 . C105 C104 . 119.787 no
C106 . C105 C104 . 120.5(5) yes
H1061 . C106 C105 . 120.081 no
H1061 . C106 C101 . 119.952 no
C105 . C106 C101 . 120.0(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C4 . 1.949(6) yes
Fe1 C3 . 1.946(5) yes
Fe1 C2 . 1.915(5) yes
Fe1 C1 . 1.919(5) yes
Fe1 N12 . 1.994(4) yes
Fe1 N11 . 1.985(4) yes
Fe2 C8 . 1.954(5) yes
Fe2 C7 . 1.928(5) yes
Fe2 C6 . 1.910(5) yes
Fe2 C5 . 1.915(5) yes
Fe2 N22 . 1.993(4) yes
Fe2 N21 . 1.996(4) yes
N1 C1 . 1.142(6) yes
N2 C2 . 1.126(6) yes
N3 C3 . 1.126(6) yes
N4 C4 . 1.142(7) yes
N5 C5 . 1.141(6) yes
N6 C6 . 1.140(6) yes
N7 C7 . 1.140(6) yes
N8 C8 . 1.133(7) yes
N11 C15 . 1.350(6) yes
N11 C11 . 1.328(6) yes
N12 C20 . 1.329(7) yes
N12 C16 . 1.342(6) yes
N14 C15 . 1.307(6) yes
N14 C13 . 1.333(8) yes
N17 C18 . 1.331(8) yes
N17 C16 . 1.317(7) yes
N21 C25 . 1.356(6) yes
N21 C21 . 1.335(7) yes
N22 C30 . 1.342(6) yes
N22 C26 . 1.344(6) yes
N24 C25 . 1.299(7) yes
N24 C23 . 1.327(8) yes
N27 C28 . 1.317(8) yes
N27 C26 . 1.332(7) yes
C11 H111 . 1.003 no
C11 C12 . 1.363(7) yes
C12 H121 . 1.005 no
C12 C13 . 1.379(9) yes
C13 H131 . 1.011 no
C15 C16 . 1.497(8) yes
C18 H181 . 1.007 no
C18 C19 . 1.368(9) yes
C19 H191 . 1.002 no
C19 C20 . 1.380(8) yes
C20 H201 . 0.997 no
C21 H211 . 1.002 no
C21 C22 . 1.385(8) yes
C22 H221 . 1.002 no
C22 C23 . 1.369(9) yes
C23 H231 . 1.002 no
C25 C26 . 1.472(8) yes
C28 H281 . 1.007 no
C28 C29 . 1.362(8) yes
C29 H291 . 1.004 no
C29 C30 . 1.381(7) yes
C30 H301 . 1.000 no
P1 C41 . 1.793(5) yes
P1 C31 . 1.791(5) yes
P1 C31 5_555 1.791(5) yes
P1 C41 5_555 1.793(5) yes
P2 C61 . 1.801(5) yes
P2 C51 . 1.794(5) yes
P2 C51 5_555 1.794(5) yes
P2 C61 5_555 1.801(5) yes
P3 C101 . 1.795(5) yes
P3 C91 . 1.799(5) yes
P3 C81 . 1.794(5) yes
P3 C71 . 1.792(5) yes
C31 C36 . 1.380(7) yes
C31 C32 . 1.393(6) yes
C32 H321 . 1.004 no
C32 C33 . 1.390(7) yes
C33 H331 . 0.999 no
C33 C34 . 1.373(8) yes
C34 H341 . 0.999 no
C34 C35 . 1.366(8) yes
C35 H351 . 0.996 no
C35 C36 . 1.379(7) yes
C36 H361 . 1.005 no
C41 C46 . 1.391(7) yes
C41 C42 . 1.390(7) yes
C42 H421 . 1.001 no
C42 C43 . 1.384(7) yes
C43 H431 . 0.995 no
C43 C44 . 1.365(9) yes
C44 H441 . 1.001 no
C44 C45 . 1.372(9) yes
C45 H451 . 1.005 no
C45 C46 . 1.372(8) yes
C46 H461 . 1.000 no
C51 C56 . 1.396(6) yes
C51 C52 . 1.386(6) yes
C52 H521 . 1.003 no
C52 C53 . 1.376(7) yes
C53 H531 . 1.002 no
C53 C54 . 1.375(7) yes
C54 H541 . 0.998 no
C54 C55 . 1.369(7) yes
C55 H551 . 0.995 no
C55 C56 . 1.397(7) yes
C56 H561 . 1.005 no
C61 C66 . 1.374(7) yes
C61 C62 . 1.395(7) yes
C62 H621 . 1.003 no
C62 C63 . 1.388(7) yes
C63 H631 . 0.996 no
C63 C64 . 1.369(8) yes
C64 H641 . 1.003 no
C64 C65 . 1.359(8) yes
C65 H651 . 1.001 no
C65 C66 . 1.390(7) yes
C66 H661 . 0.998 no
C71 C76 . 1.399(7) yes
C71 C72 . 1.380(7) yes
C72 H721 . 0.997 no
C72 C73 . 1.392(8) yes
C73 H731 . 1.000 no
C73 C74 . 1.388(9) yes
C74 H741 . 1.005 no
C74 C75 . 1.366(9) yes
C75 H751 . 1.007 no
C75 C76 . 1.378(7) yes
C76 H761 . 0.999 no
C81 C86 . 1.387(7) yes
C81 C82 . 1.397(7) yes
C82 H821 . 1.007 no
C82 C83 . 1.389(8) yes
C83 H831 . 0.997 no
C83 C84 . 1.353(9) yes
C84 H841 . 0.999 no
C84 C85 . 1.381(9) yes
C85 H851 . 0.997 no
C85 C86 . 1.381(8) yes
C86 H861 . 1.001 no
C91 C96 . 1.371(6) yes
C91 C92 . 1.387(7) yes
C92 H921 . 1.004 no
C92 C93 . 1.382(7) yes
C93 H931 . 0.993 no
C93 C94 . 1.371(8) yes
C94 H941 . 1.001 no
C94 C95 . 1.371(8) yes
C95 H951 . 1.003 no
C95 C96 . 1.388(7) yes
C96 H961 . 1.001 no
C101 C106 . 1.388(7) yes
C101 C102 . 1.380(6) yes
C102 H1021 . 0.997 no
C102 C103 . 1.376(7) yes
C103 H1031 . 0.997 no
C103 C104 . 1.379(8) yes
C104 H1041 . 1.006 no
C104 C105 . 1.367(7) yes
C105 H1051 . 0.997 no
C105 C106 . 1.377(7) yes
C106 H1061 . 0.999 no
