#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:26:56 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179970 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026457.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_7026457
loop_
_publ_author_name
'Aluri, Bhaskar Reddy'
'Peulecke, Normen'
'Peitz, Stephan'
'Spannenberg, Anke'
'Müller, Bernd H'
'Schulz, Stefan'
'Drexler, Hans-Joachim'
'Heller, Detlef'
'Al-Hazmi, Mohammed H'
'Mosa, Fuad M.'
'Wöhl, Anina'
'Müller, Wolfgang'
'Rosenthal, Uwe'
_publ_section_title
;
 Coordination chemistry of new selective ethylene trimerisation ligand
 Ph2PN(iPr)P(Ph)NH(R) (R = iPr, Et) and tests in catalysis.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7911
_journal_page_last               7920
_journal_paper_doi               10.1039/c0dt00440e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C52 H66 B2 F8 Fe N6 P4'
_chemical_formula_weight         1128.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.804(4)
_cell_length_b                   13.105(3)
_cell_length_c                   20.917(4)
_cell_measurement_reflns_used    50200
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.85
_cell_volume                     5534(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.8906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'part of block'
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0462
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5340
_reflns_number_total             9746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00440e.txt
_cod_data_source_block           10
_cod_original_cell_volume        5534.2(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7026457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 1.0000 0.0000 0.5000 0.01938(17) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 1.0000 0.01987(18) Uani 1 2 d S . .
P1 P 0.92469(5) 0.05155(7) 0.55403(5) 0.0228(2) Uani 1 1 d . . .
P2 P 0.89741(5) -0.02529(7) 0.43388(5) 0.0224(2) Uani 1 1 d . . .
P11 P 0.47728(5) 0.08629(8) 0.90448(5) 0.0221(2) Uani 1 1 d . . .
P12 P 0.49857(5) 0.16916(8) 1.02222(5) 0.0227(2) Uani 1 1 d . . .
N1 N 0.91628(14) 0.0006(3) 0.62407(13) 0.0332(7) Uani 1 1 d . . .
H1A H 0.9311 -0.0622 0.6315 0.040 Uiso 1 1 calc R . .
N2 N 0.85862(14) 0.0241(2) 0.49007(14) 0.0228(7) Uani 1 1 d . . .
N3 N 0.99713(15) 0.1334(2) 0.46421(14) 0.0236(7) Uani 1 1 d . . .
N11 N 0.53009(14) 0.0953(2) 0.85773(13) 0.0283(8) Uani 1 1 d . . .
H11A H 0.5713 0.0791 0.8769 0.034 Uiso 1 1 calc R . .
N12 N 0.46563(14) 0.1993(2) 0.94145(14) 0.0232(7) Uani 1 1 d . . .
N13 N 0.40670(14) -0.0009(3) 0.99043(13) 0.0240(6) Uani 1 1 d . . .
C1 C 0.8877(2) 0.0446(3) 0.67571(18) 0.0382(11) Uani 1 1 d . . .
H1B H 0.8743 0.1165 0.6631 0.046 Uiso 1 1 calc R . .
C2 C 0.8267(2) -0.0136(4) 0.6825(2) 0.0713(16) Uani 1 1 d . . .
H2A H 0.7939 -0.0141 0.6401 0.107 Uiso 1 1 calc R . .
H2B H 0.8077 0.0195 0.7158 0.107 Uiso 1 1 calc R . .
H2C H 0.8390 -0.0840 0.6961 0.107 Uiso 1 1 calc R . .
C3 C 0.9381(3) 0.0465(5) 0.7399(2) 0.081(2) Uani 1 1 d . . .
H3A H 0.9771 0.0847 0.7350 0.121 Uiso 1 1 calc R . .
H3B H 0.9511 -0.0235 0.7537 0.121 Uiso 1 1 calc R . .
H3C H 0.9193 0.0795 0.7733 0.121 Uiso 1 1 calc R . .
C4 C 0.92348(18) 0.1873(3) 0.57018(18) 0.0246(9) Uani 1 1 d . . .
C5 C 0.87744(19) 0.2550(3) 0.53556(19) 0.0312(10) Uani 1 1 d . . .
H5A H 0.8401 0.2304 0.5037 0.037 Uiso 1 1 calc R . .
C6 C 0.8854(2) 0.3599(3) 0.5472(2) 0.0410(11) Uani 1 1 d . . .
H6A H 0.8533 0.4063 0.5236 0.049 Uiso 1 1 calc R . .
C7 C 0.9391(2) 0.3956(3) 0.5922(2) 0.0447(12) Uani 1 1 d . . .
H7A H 0.9443 0.4669 0.6001 0.054 Uiso 1 1 calc R . .
C8 C 0.9855(2) 0.3296(3) 0.6260(2) 0.0487(12) Uani 1 1 d . . .
H8A H 1.0233 0.3552 0.6569 0.058 Uiso 1 1 calc R . .
C10 C 0.78733(18) 0.0228(3) 0.49301(19) 0.0321(10) Uani 1 1 d . . .
H10A H 0.7823 0.0735 0.5272 0.039 Uiso 1 1 calc R . .
C9 C 0.9781(2) 0.2254(3) 0.6159(2) 0.0390(11) Uani 1 1 d . . .
H9A H 1.0105 0.1798 0.6402 0.047 Uiso 1 1 calc R . .
C11 C 0.74080(17) 0.0541(3) 0.4290(2) 0.0439(12) Uani 1 1 d . . .
H11B H 0.7545 0.1204 0.4152 0.066 Uiso 1 1 calc R . .
H11C H 0.6957 0.0594 0.4351 0.066 Uiso 1 1 calc R . .
H11D H 0.7419 0.0029 0.3951 0.066 Uiso 1 1 calc R . .
C12 C 0.7657(2) -0.0800(3) 0.5137(2) 0.0511(12) Uani 1 1 d . . .
H12A H 0.7959 -0.1011 0.5552 0.077 Uiso 1 1 calc R . .
H12B H 0.7667 -0.1306 0.4795 0.077 Uiso 1 1 calc R . .
H12C H 0.7206 -0.0746 0.5198 0.077 Uiso 1 1 calc R . .
C13 C 0.86233(18) -0.1507(3) 0.40965(18) 0.0280(9) Uani 1 1 d . . .
C14 C 0.8650(2) -0.2238(3) 0.4568(2) 0.0395(11) Uani 1 1 d . . .
H14A H 0.8830 -0.2069 0.5017 0.047 Uiso 1 1 calc R . .
C15 C 0.8421(2) -0.3226(3) 0.4406(2) 0.0507(12) Uani 1 1 d . . .
H15A H 0.8450 -0.3722 0.4743 0.061 Uiso 1 1 calc R . .
C16 C 0.8154(2) -0.3480(4) 0.3764(3) 0.0577(14) Uani 1 1 d . . .
H16A H 0.7998 -0.4154 0.3652 0.069 Uiso 1 1 calc R . .
C17 C 0.8112(2) -0.2750(4) 0.3274(3) 0.0601(14) Uani 1 1 d . . .
H17A H 0.7931 -0.2922 0.2825 0.072 Uiso 1 1 calc R . .
C18 C 0.8334(2) -0.1784(3) 0.3442(2) 0.0443(11) Uani 1 1 d . . .
H18A H 0.8292 -0.1284 0.3106 0.053 Uiso 1 1 calc R . .
C19 C 0.87970(17) 0.0518(3) 0.35987(17) 0.0235(9) Uani 1 1 d . . .
C20 C 0.90204(19) 0.0188(3) 0.30514(19) 0.0354(11) Uani 1 1 d . . .
H20A H 0.9237 -0.0452 0.3068 0.042 Uiso 1 1 calc R . .
C21 C 0.8931(2) 0.0777(3) 0.2492(2) 0.0414(11) Uani 1 1 d . . .
H21A H 0.9064 0.0521 0.2118 0.050 Uiso 1 1 calc R . .
C22 C 0.8656(2) 0.1718(4) 0.2469(2) 0.0474(12) Uani 1 1 d . . .
H22A H 0.8605 0.2123 0.2083 0.057 Uiso 1 1 calc R . .
C23 C 0.8449(2) 0.2091(3) 0.3010(2) 0.0397(11) Uani 1 1 d . . .
H23A H 0.8256 0.2750 0.2996 0.048 Uiso 1 1 calc R . .
C24 C 0.85270(19) 0.1493(3) 0.3567(2) 0.0319(10) Uani 1 1 d . . .
H24A H 0.8393 0.1754 0.3938 0.038 Uiso 1 1 calc R . .
C25 C 0.9909(2) 0.2157(3) 0.4452(2) 0.0298(10) Uani 1 1 d . . .
C26 C 0.9826(2) 0.3197(3) 0.4224(2) 0.0491(13) Uani 1 1 d . . .
H26A H 0.9378 0.3429 0.4222 0.074 Uiso 1 1 calc R . .
H26B H 0.9893 0.3236 0.3777 0.074 Uiso 1 1 calc R . .
H26C H 1.0151 0.3632 0.4518 0.074 Uiso 1 1 calc R . .
C31 C 0.5182(2) 0.1266(3) 0.78797(17) 0.0340(10) Uani 1 1 d . . .
H31A H 0.4694 0.1235 0.7684 0.041 Uiso 1 1 calc R . .
C32 C 0.5512(2) 0.0505(3) 0.75116(19) 0.0450(12) Uani 1 1 d . . .
H32A H 0.5353 -0.0184 0.7572 0.067 Uiso 1 1 calc R . .
H32B H 0.5993 0.0533 0.7685 0.067 Uiso 1 1 calc R . .
H32C H 0.5401 0.0675 0.7041 0.067 Uiso 1 1 calc R . .
C33 C 0.5407(2) 0.2343(3) 0.7798(2) 0.0538(13) Uani 1 1 d . . .
H33A H 0.5181 0.2815 0.8034 0.081 Uiso 1 1 calc R . .
H33B H 0.5300 0.2521 0.7329 0.081 Uiso 1 1 calc R . .
H33C H 0.5887 0.2393 0.7977 0.081 Uiso 1 1 calc R . .
C34 C 0.40119(18) 0.0550(3) 0.84422(17) 0.0230(9) Uani 1 1 d . . .
C35 C 0.40199(19) -0.0287(3) 0.80399(19) 0.0338(10) Uani 1 1 d . . .
H35A H 0.4426 -0.0632 0.8059 0.041 Uiso 1 1 calc R . .
C36 C 0.34541(19) -0.0623(3) 0.76158(19) 0.0385(11) Uani 1 1 d . . .
H36A H 0.3469 -0.1191 0.7337 0.046 Uiso 1 1 calc R . .
C37 C 0.28619(19) -0.0139(3) 0.75928(19) 0.0412(11) Uani 1 1 d . . .
H37A H 0.2467 -0.0372 0.7299 0.049 Uiso 1 1 calc R . .
C38 C 0.28436(19) 0.0678(3) 0.79937(19) 0.0404(11) Uani 1 1 d . . .
H38A H 0.2434 0.1009 0.7979 0.049 Uiso 1 1 calc R . .
C39 C 0.34142(19) 0.1025(3) 0.84183(18) 0.0330(10) Uani 1 1 d . . .
H39A H 0.3396 0.1593 0.8696 0.040 Uiso 1 1 calc R . .
C40 C 0.4456(2) 0.2993(3) 0.9071(2) 0.0353(10) Uani 1 1 d . . .
H40A H 0.4351 0.2844 0.8587 0.042 Uiso 1 1 calc R . .
C41 C 0.3834(2) 0.3439(3) 0.9211(2) 0.0508(12) Uani 1 1 d . . .
H41A H 0.3482 0.2924 0.9123 0.076 Uiso 1 1 calc R . .
H41B H 0.3693 0.4032 0.8926 0.076 Uiso 1 1 calc R . .
H41C H 0.3923 0.3650 0.9673 0.076 Uiso 1 1 calc R . .
C42 C 0.5017(2) 0.3769(3) 0.9200(2) 0.0500(12) Uani 1 1 d . . .
H42A H 0.5411 0.3462 0.9101 0.075 Uiso 1 1 calc R . .
H42B H 0.5117 0.3976 0.9664 0.075 Uiso 1 1 calc R . .
H42C H 0.4883 0.4368 0.8919 0.075 Uiso 1 1 calc R . .
C43 C 0.57859(18) 0.2303(3) 1.05065(18) 0.0263(9) Uani 1 1 d . . .
C44 C 0.6019(2) 0.2600(3) 1.11579(19) 0.0359(10) Uani 1 1 d . . .
H44A H 0.5727 0.2591 1.1443 0.043 Uiso 1 1 calc R . .
C45 C 0.6664(2) 0.2907(4) 1.1401(2) 0.0545(14) Uani 1 1 d . . .
H45A H 0.6809 0.3113 1.1848 0.065 Uiso 1 1 calc R . .
C46 C 0.7102(2) 0.2916(4) 1.0998(2) 0.0576(14) Uani 1 1 d . . .
H46A H 0.7550 0.3115 1.1165 0.069 Uiso 1 1 calc R . .
C47 C 0.6873(2) 0.2632(3) 1.0349(2) 0.0469(12) Uani 1 1 d . . .
H47A H 0.7168 0.2646 1.0065 0.056 Uiso 1 1 calc R . .
C48 C 0.62231(19) 0.2327(3) 1.0101(2) 0.0354(10) Uani 1 1 d . . .
H48A H 0.6077 0.2133 0.9651 0.042 Uiso 1 1 calc R . .
C49 C 0.44888(18) 0.2255(3) 1.07396(17) 0.0252(9) Uani 1 1 d . . .
C50 C 0.41097(19) 0.1641(3) 1.10408(18) 0.0336(10) Uani 1 1 d . . .
H50A H 0.4124 0.0922 1.0988 0.040 Uiso 1 1 calc R . .
C51 C 0.3706(2) 0.2052(4) 1.1422(2) 0.0470(12) Uani 1 1 d . . .
H51A H 0.3442 0.1618 1.1619 0.056 Uiso 1 1 calc R . .
C52 C 0.3695(2) 0.3092(4) 1.1509(2) 0.0461(12) Uani 1 1 d . . .
H52A H 0.3415 0.3382 1.1758 0.055 Uiso 1 1 calc R . .
C53 C 0.4094(2) 0.3715(3) 1.1235(2) 0.0419(11) Uani 1 1 d . . .
H53A H 0.4102 0.4429 1.1314 0.050 Uiso 1 1 calc R . .
C54 C 0.44787(19) 0.3305(3) 1.08452(19) 0.0322(9) Uani 1 1 d . . .
H54A H 0.4739 0.3743 1.0647 0.039 Uiso 1 1 calc R . .
C55 C 0.35070(19) 0.0025(4) 0.98046(19) 0.0323(10) Uani 1 1 d . . .
C56 C 0.27845(18) 0.0099(4) 0.9684(2) 0.0606(15) Uani 1 1 d . . .
H56A H 0.2647 -0.0103 1.0083 0.091 Uiso 1 1 calc R . .
H56B H 0.2578 -0.0355 0.9320 0.091 Uiso 1 1 calc R . .
H56C H 0.2646 0.0804 0.9569 0.091 Uiso 1 1 calc R . .
B1 B 0.13532(8) 0.30273(12) 0.35643(9) 0.065(2) Uani 1 1 d G . .
F1 F 0.12966(9) 0.38710(12) 0.39262(10) 0.1060(13) Uani 1 1 d G . .
F2 F 0.11268(9) 0.32430(15) 0.29121(10) 0.1488(18) Uani 1 1 d G . .
F3 F 0.20003(8) 0.27412(14) 0.36868(8) 0.1192(15) Uani 1 1 d G . .
F4 F 0.09889(9) 0.22540(13) 0.37320(9) 0.0672(8) Uani 1 1 d G . .
B2 B 0.72035(8) 0.12845(15) 0.86393(8) 0.0723(5) Uiso 0.50 1 d PG A 1
F5 F 0.73276(8) 0.06668(17) 0.81569(9) 0.0723(5) Uiso 0.50 1 d PG A 1
F6 F 0.77720(9) 0.14138(16) 0.91204(9) 0.0723(5) Uiso 0.50 1 d PG A 1
F7 F 0.69834(8) 0.22109(14) 0.83758(9) 0.0723(5) Uiso 0.50 1 d PG A 1
F8 F 0.67310(8) 0.08464(17) 0.89042(9) 0.0723(5) Uiso 0.50 1 d PG A 1
B2' B 0.72261(8) 0.11869(15) 0.86730(8) 0.0723(5) Uiso 0.50 1 d PG B 2
F5' F 0.72041(8) 0.11555(17) 0.80116(8) 0.0723(5) Uiso 0.50 1 d PG B 2
F6' F 0.68184(8) 0.04452(17) 0.88210(9) 0.0723(5) Uiso 0.50 1 d PG B 2
F7' F 0.78642(9) 0.10190(17) 0.90283(9) 0.0723(5) Uiso 0.50 1 d PG B 2
F8' F 0.70179(9) 0.21280(16) 0.88310(9) 0.0723(5) Uiso 0.50 1 d PG B 2
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'
N N 0.0061 0.0033 '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'
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
N3 Fe1 N3 180.00(17) 3_756 .
N3 Fe1 P1 87.83(9) 3_756 3_756
N3 Fe1 P1 92.17(9) . 3_756
N3 Fe1 P1 92.17(9) 3_756 .
N3 Fe1 P1 87.83(9) . .
P1 Fe1 P1 180.0 3_756 .
N3 Fe1 P2 87.62(9) 3_756 3_756
N3 Fe1 P2 92.38(9) . 3_756
P1 Fe1 P2 71.52(4) 3_756 3_756
P1 Fe1 P2 108.48(4) . 3_756
N3 Fe1 P2 92.38(9) 3_756 .
N3 Fe1 P2 87.62(9) . .
P1 Fe1 P2 108.48(4) 3_756 .
P1 Fe1 P2 71.52(4) . .
P2 Fe1 P2 180.00(4) 3_756 .
N13 Fe2 N13 180.0(2) 3_657 .
N13 Fe2 P11 85.36(9) 3_657 3_657
N13 Fe2 P11 94.64(9) . 3_657
N13 Fe2 P11 94.65(9) 3_657 .
N13 Fe2 P11 85.35(9) . .
P11 Fe2 P11 180.0 3_657 .
N13 Fe2 P12 92.06(11) 3_657 .
N13 Fe2 P12 87.94(11) . .
P11 Fe2 P12 108.70(4) 3_657 .
P11 Fe2 P12 71.30(4) . .
N13 Fe2 P12 87.94(11) 3_657 3_657
N13 Fe2 P12 92.05(11) . 3_657
P11 Fe2 P12 71.30(4) 3_657 3_657
P11 Fe2 P12 108.70(4) . 3_657
P12 Fe2 P12 180.0 . 3_657
N1 P1 N2 111.77(15) . .
N1 P1 C4 102.79(17) . .
N2 P1 C4 107.92(17) . .
N1 P1 Fe1 123.99(12) . .
N2 P1 Fe1 94.00(10) . .
C4 P1 Fe1 115.59(12) . .
N1 P1 P2 130.09(13) . .
C4 P1 P2 122.87(13) . .
Fe1 P1 P2 54.67(3) . .
N2 P2 C19 110.17(16) . .
N2 P2 C13 108.06(15) . .
C19 P2 C13 106.29(17) . .
N2 P2 Fe1 93.23(11) . .
C19 P2 Fe1 114.02(12) . .
C13 P2 Fe1 123.81(13) . .
C19 P2 P1 123.65(13) . .
C13 P2 P1 126.12(12) . .
Fe1 P2 P1 53.81(4) . .
N11 P11 N12 113.22(15) . .
N11 P11 C34 101.49(15) . .
N12 P11 C34 108.26(16) . .
N11 P11 Fe2 122.60(12) . .
N12 P11 Fe2 93.22(10) . .
C34 P11 Fe2 117.72(12) . .
N11 P11 P12 122.85(12) . .
C34 P11 P12 131.66(12) . .
Fe2 P11 P12 54.74(3) . .
N12 P12 C43 109.84(15) . .
N12 P12 C49 110.10(16) . .
C43 P12 C49 103.51(17) . .
N12 P12 Fe2 92.60(10) . .
C43 P12 Fe2 116.28(12) . .
C49 P12 Fe2 123.70(13) . .
C43 P12 P11 115.05(12) . .
C49 P12 P11 137.02(13) . .
Fe2 P12 P11 53.96(3) . .
C1 N1 P1 129.7(3) . .
C1 N1 H1A 115.1 . .
P1 N1 H1A 115.1 . .
C10 N2 P2 131.4(2) . .
C10 N2 P1 125.9(2) . .
P2 N2 P1 101.21(15) . .
C25 N3 Fe1 173.9(3) . .
C31 N11 P11 129.2(3) . .
C31 N11 H11A 115.4 . .
P11 N11 H11A 115.4 . .
C40 N12 P12 132.3(2) . .
C40 N12 P11 126.1(2) . .
P12 N12 P11 100.33(15) . .
C55 N13 Fe2 174.9(3) . .
N1 C1 C3 110.3(3) . .
N1 C1 C2 111.6(3) . .
C3 C1 C2 110.2(4) . .
N1 C1 H1B 108.2 . .
C3 C1 H1B 108.2 . .
C2 C1 H1B 108.2 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C9 118.7(4) . .
C5 C4 P1 125.0(3) . .
C9 C4 P1 115.8(3) . .
C4 C5 C6 120.2(4) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C7 C6 C5 120.2(4) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C8 120.1(4) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C7 C8 C9 120.7(4) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
N2 C10 C11 113.0(3) . .
N2 C10 C12 112.7(3) . .
C11 C10 C12 108.9(4) . .
N2 C10 H10A 107.3 . .
C11 C10 H10A 107.3 . .
C12 C10 H10A 107.3 . .
C8 C9 C4 120.1(4) . .
C8 C9 H9A 120.0 . .
C4 C9 H9A 120.0 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C11 H11D 109.5 . .
H11B C11 H11D 109.5 . .
H11C C11 H11D 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 117.1(4) . .
C14 C13 P2 119.2(3) . .
C18 C13 P2 123.7(3) . .
C13 C14 C15 121.6(4) . .
C13 C14 H14A 119.2 . .
C15 C14 H14A 119.2 . .
C16 C15 C14 120.0(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 119.8(4) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 119.4(5) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C13 122.1(5) . .
C17 C18 H18A 119.0 . .
C13 C18 H18A 119.0 . .
C24 C19 C20 116.9(3) . .
C24 C19 P2 123.4(3) . .
C20 C19 P2 119.1(3) . .
C21 C20 C19 121.2(4) . .
C21 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
C22 C21 C20 120.6(4) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 120.1(4) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 119.3(4) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
C23 C24 C19 121.7(4) . .
C23 C24 H24A 119.1 . .
C19 C24 H24A 119.1 . .
N3 C25 C26 178.9(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N11 C31 C33 112.9(3) . .
N11 C31 C32 109.2(3) . .
C33 C31 C32 111.5(3) . .
N11 C31 H31A 107.7 . .
C33 C31 H31A 107.7 . .
C32 C31 H31A 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C39 C34 C35 118.5(4) . .
C39 C34 P11 123.4(3) . .
C35 C34 P11 117.6(3) . .
C36 C35 C34 121.0(4) . .
C36 C35 H35A 119.5 . .
C34 C35 H35A 119.5 . .
C35 C36 C37 119.9(4) . .
C35 C36 H36A 120.1 . .
C37 C36 H36A 120.1 . .
C38 C37 C36 119.8(4) . .
C38 C37 H37A 120.1 . .
C36 C37 H37A 120.1 . .
C37 C38 C39 120.5(4) . .
C37 C38 H38A 119.8 . .
C39 C38 H38A 119.8 . .
C38 C39 C34 120.2(4) . .
C38 C39 H39A 119.9 . .
C34 C39 H39A 119.9 . .
N12 C40 C41 113.3(3) . .
N12 C40 C42 112.6(3) . .
C41 C40 C42 111.2(3) . .
N12 C40 H40A 106.4 . .
C41 C40 H40A 106.4 . .
C42 C40 H40A 106.4 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C48 C43 C44 118.0(4) . .
C48 C43 P12 119.7(3) . .
C44 C43 P12 121.5(3) . .
C45 C44 C43 121.6(4) . .
C45 C44 H44A 119.2 . .
C43 C44 H44A 119.2 . .
C44 C45 C46 120.3(4) . .
C44 C45 H45A 119.8 . .
C46 C45 H45A 119.8 . .
C47 C46 C45 118.5(4) . .
C47 C46 H46A 120.7 . .
C45 C46 H46A 120.7 . .
C46 C47 C48 121.3(4) . .
C46 C47 H47A 119.3 . .
C48 C47 H47A 119.3 . .
C43 C48 C47 120.2(4) . .
C43 C48 H48A 119.9 . .
C47 C48 H48A 119.9 . .
C50 C49 C54 118.1(3) . .
C50 C49 P12 120.2(3) . .
C54 C49 P12 121.7(3) . .
C49 C50 C51 121.6(4) . .
C49 C50 H50A 119.2 . .
C51 C50 H50A 119.2 . .
C52 C51 C50 119.2(4) . .
C52 C51 H51A 120.4 . .
C50 C51 H51A 120.4 . .
C51 C52 C53 119.9(4) . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C54 C53 C52 120.4(4) . .
C54 C53 H53A 119.8 . .
C52 C53 H53A 119.8 . .
C53 C54 C49 120.7(4) . .
C53 C54 H54A 119.7 . .
C49 C54 H54A 119.7 . .
N13 C55 C56 178.3(5) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
F4 B1 F1 109.5 . .
F4 B1 F3 109.5 . .
F1 B1 F3 109.5 . .
F4 B1 F2 109.5 . .
F1 B1 F2 109.5 . .
F3 B1 F2 109.5 . .
F8 B2 F5 109.5 . .
F8 B2 F6 109.5 . .
F5 B2 F6 109.5 . .
F8 B2 F7 109.5 . .
F5 B2 F7 109.5 . .
F6 B2 F7 109.5 . .
F5' B2' F7' 109.5 . .
F5' B2' F8' 109.5 . .
F7' B2' F8' 109.5 . .
F5' B2' F6' 109.5 . .
F7' B2' F6' 109.5 . .
F8' B2' F6' 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.896(3) 3_756
Fe1 N3 1.896(3) .
Fe1 P1 2.2456(10) 3_756
Fe1 P1 2.2456(10) .
Fe1 P2 2.2701(12) 3_756
Fe1 P2 2.2701(12) .
Fe2 N13 1.903(3) 3_657
Fe2 N13 1.903(3) .
Fe2 P11 2.2446(10) 3_657
Fe2 P11 2.2446(10) .
Fe2 P12 2.2666(11) .
Fe2 P12 2.2666(11) 3_657
P1 N1 1.657(3) .
P1 N2 1.709(3) .
P1 C4 1.812(4) .
P1 P2 2.6390(14) .
P2 N2 1.706(3) .
P2 C19 1.810(4) .
P2 C13 1.820(4) .
P11 N11 1.642(3) .
P11 N12 1.715(3) .
P11 C34 1.817(4) .
P11 P12 2.6294(15) .
P12 N12 1.709(3) .
P12 C43 1.814(4) .
P12 C49 1.823(3) .
N1 C1 1.470(4) .
N1 H1A 0.8800 .
N2 C10 1.499(4) .
N3 C25 1.146(4) .
N11 C31 1.478(4) .
N11 H11A 0.8800 .
N12 C40 1.504(5) .
N13 C55 1.134(4) .
C1 C3 1.491(6) .
C1 C2 1.518(5) .
C1 H1B 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.377(5) .
C4 C9 1.390(5) .
C5 C6 1.399(5) .
C5 H5A 0.9500 .
C6 C7 1.358(6) .
C6 H6A 0.9500 .
C7 C8 1.360(6) .
C7 H7A 0.9500 .
C8 C9 1.385(6) .
C8 H8A 0.9500 .
C10 C11 1.507(5) .
C10 C12 1.515(5) .
C10 H10A 1.0000 .
C9 H9A 0.9500 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.367(5) .
C13 C18 1.404(5) .
C14 C15 1.393(6) .
C14 H14A 0.9500 .
C15 C16 1.366(6) .
C15 H15A 0.9500 .
C16 C17 1.389(6) .
C16 H16A 0.9500 .
C17 C18 1.364(6) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.391(5) .
C19 C20 1.403(5) .
C20 C21 1.376(5) .
C20 H20A 0.9500 .
C21 C22 1.356(6) .
C21 H21A 0.9500 .
C22 C23 1.393(5) .
C22 H22A 0.9500 .
C23 C24 1.381(5) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.441(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 C33 1.509(5) .
C31 C32 1.521(5) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C39 1.380(5) .
C34 C35 1.385(5) .
C35 C36 1.365(5) .
C35 H35A 0.9500 .
C36 C37 1.376(5) .
C36 H36A 0.9500 .
C37 C38 1.366(6) .
C37 H37A 0.9500 .
C38 C39 1.377(5) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C40 C41 1.512(5) .
C40 C42 1.522(5) .
C40 H40A 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C48 1.386(5) .
C43 C44 1.387(5) .
C44 C45 1.374(6) .
C44 H44A 0.9500 .
C45 C46 1.383(6) .
C45 H45A 0.9500 .
C46 C47 1.377(6) .
C46 H46A 0.9500 .
C47 C48 1.386(5) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C50 1.380(5) .
C49 C54 1.395(5) .
C50 C51 1.398(5) .
C50 H50A 0.9500 .
C51 C52 1.377(6) .
C51 H51A 0.9500 .
C52 C53 1.383(6) .
C52 H52A 0.9500 .
C53 C54 1.382(5) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.466(5) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
B1 F4 1.3610 .
B1 F1 1.3610 .
B1 F3 1.3611 .
B1 F2 1.3611 .
B2 F8 1.3659 .
B2 F5 1.3659 .
B2 F6 1.3659 .
B2 F7 1.3659 .
B2' F5' 1.3736 .
B2' F7' 1.3736 .
B2' F8' 1.3736 .
B2' F6' 1.3736 .
