#------------------------------------------------------------------------------
#$Date: 2019-11-25 04:33:45 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129264.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_4129264
loop_
_publ_author_name
'Lissel, Franziska'
'Schwarz, Florian'
'Blacque, Olivier'
'Riel, Heike'
'Lörtscher, Emanuel'
'Venkatesan, Koushik'
'Berke, Heinz'
_publ_section_title
;
 Organometallic single-molecule electronics: tuning electron transport
 through X(diphosphine)2FeC4Fe(diphosphine)2X building blocks by varying
 the Fe-X-Au anchoring scheme from coordinative to covalent.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14560
_journal_page_last               14569
_journal_paper_doi               10.1021/ja507672g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C44 H96 Fe2 N4 P8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C108 H120 B2 F48 Fe2 N4 P8'
_chemical_formula_weight         2767.16
_chemical_name_systematic
;(μ²-Buta-1,3-diyne-1,4-diyl){tetrakis[ethane-1,2-diylbis(diethylphosphane-κP)]}bis(nitrogen-κN¹)diiron(2+)
bis{tetrakis[3,5-bis(trifluoromethyl)phenyl]borate(1-)}
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 111.308(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0211(4)
_cell_length_b                   26.5865(7)
_cell_length_c                   17.9536(6)
_cell_measurement_reflns_used    13270
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.48
_cell_volume                     6235.1(3)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction Ltd., 2010)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
;
Mercury (Macrae et al., 2006)
PLATON for Windows (Spek, 2003)
PublCIF (Westrip, 2010)
ShelXL97 (Sheldrick, 2008) 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'ShelXL97 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37721
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11389
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0953P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5883
_reflns_number_total             11389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507672g_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129264
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
C1 C -0.4923(3) -0.02154(15) 0.6038(3) 0.0352(10) Uani 1 1 d . . .
C2 C -0.4976(3) -0.00748(15) 0.5376(3) 0.0348(10) Uani 1 1 d . . .
N1 N -0.4859(3) -0.06296(14) 0.8065(3) 0.0446(10) Uani 1 1 d . . .
N2 N -0.4859(4) -0.07489(18) 0.8654(3) 0.0705(13) Uani 1 1 d . . .
C3 C -0.3051(4) -0.1010(2) 0.5818(3) 0.0667(15) Uani 1 1 d . . .
H3A H -0.3632 -0.0799 0.5554 0.100 Uiso 1 1 calc R . .
H3B H -0.2990 -0.1258 0.5450 0.100 Uiso 1 1 calc R . .
H3C H -0.2442 -0.0808 0.6004 0.100 Uiso 1 1 calc R . .
C4 C -0.3191(4) -0.12684(18) 0.6523(3) 0.0552(13) Uani 1 1 d . . .
H4A H -0.2592 -0.1475 0.6785 0.066 Uiso 1 1 calc R . .
H4B H -0.3773 -0.1493 0.6318 0.066 Uiso 1 1 calc R . .
C5 C -0.2991(3) -0.12756(19) 0.8169(3) 0.0574(14) Uani 1 1 d . . .
H5A H -0.2971 -0.1074 0.8624 0.069 Uiso 1 1 calc R . .
H5B H -0.3516 -0.1529 0.8089 0.069 Uiso 1 1 calc R . .
C6 C -0.1962(4) -0.1544(2) 0.8385(4) 0.0776(18) Uani 1 1 d . . .
H6A H -0.2001 -0.1787 0.7980 0.116 Uiso 1 1 calc R . .
H6B H -0.1801 -0.1711 0.8890 0.116 Uiso 1 1 calc R . .
H6C H -0.1438 -0.1303 0.8422 0.116 Uiso 1 1 calc R . .
C7 C -0.2313(3) -0.04157(16) 0.7529(3) 0.0479(12) Uani 1 1 d . . .
H7A H -0.1932 -0.0424 0.8101 0.057 Uiso 1 1 calc R . .
H7B H -0.1855 -0.0518 0.7262 0.057 Uiso 1 1 calc R . .
C8 C -0.2673(4) 0.0110(2) 0.7284(4) 0.0670(16) Uani 1 1 d . . .
H8A H -0.2847 0.0150 0.6713 0.080 Uiso 1 1 calc R . .
H8B H -0.2134 0.0347 0.7558 0.080 Uiso 1 1 calc R . .
C9 C -0.3191(4) 0.0312(2) 0.8634(3) 0.0751(17) Uani 1 1 d . . .
H9A H -0.2934 -0.0013 0.8867 0.090 Uiso 1 1 calc R . .
H9B H -0.2605 0.0532 0.8735 0.090 Uiso 1 1 calc R . .
C10 C -0.3856(5) 0.0527(3) 0.9068(4) 0.093(2) Uani 1 1 d . . .
H10A H -0.4252 0.0802 0.8766 0.139 Uiso 1 1 calc R . .
H10B H -0.3426 0.0643 0.9588 0.139 Uiso 1 1 calc R . .
H10C H -0.4307 0.0270 0.9122 0.139 Uiso 1 1 calc R . .
C11 C -0.4147(4) 0.08581(19) 0.7151(4) 0.0772(18) Uani 1 1 d . . .
H11A H -0.4403 0.0839 0.6572 0.093 Uiso 1 1 calc R . .
H11B H -0.4700 0.0980 0.7305 0.093 Uiso 1 1 calc R . .
C12 C -0.3268(5) 0.1247(2) 0.7422(4) 0.107(3) Uani 1 1 d . . .
H12A H -0.3029 0.1284 0.7992 0.160 Uiso 1 1 calc R . .
H12B H -0.3513 0.1565 0.7173 0.160 Uiso 1 1 calc R . .
H12C H -0.2716 0.1134 0.7268 0.160 Uiso 1 1 calc R . .
C13A C -0.6511(6) 0.0297(3) 0.7706(4) 0.0804(15) Uani 0.642(5) 1 d PD A 1
H13A H -0.6154 0.0089 0.8167 0.097 Uiso 0.642(5) 1 calc PR A 1
H13B H -0.6151 0.0616 0.7790 0.097 Uiso 0.642(5) 1 calc PR A 1
C14A C -0.7559(7) 0.0399(5) 0.7716(8) 0.126(3) Uani 0.642(5) 1 d PD A 1
H14A H -0.7499 0.0562 0.8208 0.189 Uiso 0.642(5) 1 calc PR A 1
H14B H -0.7921 0.0087 0.7671 0.189 Uiso 0.642(5) 1 calc PR A 1
H14C H -0.7928 0.0613 0.7274 0.189 Uiso 0.642(5) 1 calc PR A 1
C17A C -0.7453(5) -0.0420(3) 0.6446(7) 0.0804(15) Uani 0.642(5) 1 d PD A 1
H17A H -0.7769 -0.0449 0.6843 0.097 Uiso 0.642(5) 1 calc PR A 1
H17B H -0.7950 -0.0266 0.5975 0.097 Uiso 0.642(5) 1 calc PR A 1
C18A C -0.7228(4) -0.0942(3) 0.6227(7) 0.0804(15) Uani 0.642(5) 1 d PD A 1
H18A H -0.7583 -0.0988 0.5657 0.097 Uiso 0.642(5) 1 calc PR A 1
H18B H -0.7509 -0.1183 0.6498 0.097 Uiso 0.642(5) 1 calc PR A 1
C19A C -0.5834(5) -0.1316(4) 0.5521(4) 0.0804(15) Uani 0.642(5) 1 d PD A 1
H19A H -0.5276 -0.1138 0.5440 0.097 Uiso 0.642(5) 1 calc PR A 1
H19B H -0.5631 -0.1666 0.5606 0.097 Uiso 0.642(5) 1 calc PR A 1
C20A C -0.6727(7) -0.1292(5) 0.4742(5) 0.126(3) Uani 0.642(5) 1 d PD A 1
H20A H -0.6540 -0.1442 0.4328 0.189 Uiso 0.642(5) 1 calc PR A 1
H20B H -0.6917 -0.0947 0.4610 0.189 Uiso 0.642(5) 1 calc PR A 1
H20C H -0.7296 -0.1472 0.4791 0.189 Uiso 0.642(5) 1 calc PR A 1
C13B C -0.6939(11) -0.0023(6) 0.7588(7) 0.0804(15) Uani 0.358(5) 1 d PD A 2
H13C H -0.7669 0.0003 0.7290 0.097 Uiso 0.358(5) 1 calc PR A 2
H13D H -0.6826 -0.0364 0.7792 0.097 Uiso 0.358(5) 1 calc PR A 2
C14B C -0.6754(13) 0.0298(8) 0.8311(8) 0.126(3) Uani 0.358(5) 1 d PD A 2
H14D H -0.7228 0.0208 0.8562 0.189 Uiso 0.358(5) 1 calc PR A 2
H14E H -0.6847 0.0645 0.8155 0.189 Uiso 0.358(5) 1 calc PR A 2
H14F H -0.6067 0.0247 0.8680 0.189 Uiso 0.358(5) 1 calc PR A 2
C17B C -0.7276(10) -0.0424(4) 0.6110(8) 0.0804(15) Uani 0.358(5) 1 d PD A 2
H17C H -0.7976 -0.0309 0.5969 0.097 Uiso 0.358(5) 1 calc PR A 2
H17D H -0.7122 -0.0465 0.5628 0.097 Uiso 0.358(5) 1 calc PR A 2
C18B C -0.7075(8) -0.0904(5) 0.6603(11) 0.0804(15) Uani 0.358(5) 1 d PD A 2
H18C H -0.7614 -0.1151 0.6384 0.097 Uiso 0.358(5) 1 calc PR A 2
H18D H -0.6972 -0.0840 0.7159 0.097 Uiso 0.358(5) 1 calc PR A 2
C19B C -0.6573(8) -0.1106(6) 0.5393(4) 0.0804(15) Uani 0.358(5) 1 d PD A 2
H19C H -0.7201 -0.1299 0.5252 0.097 Uiso 0.358(5) 1 calc PR A 2
H19D H -0.6724 -0.0772 0.5164 0.097 Uiso 0.358(5) 1 calc PR A 2
C20B C -0.5784(8) -0.1368(10) 0.5154(11) 0.126(3) Uani 0.358(5) 1 d PD A 2
H20D H -0.6038 -0.1410 0.4584 0.189 Uiso 0.358(5) 1 calc PR A 2
H20E H -0.5638 -0.1691 0.5407 0.189 Uiso 0.358(5) 1 calc PR A 2
H20F H -0.5169 -0.1170 0.5316 0.189 Uiso 0.358(5) 1 calc PR A 2
C15 C -0.6673(3) 0.05403(19) 0.6189(3) 0.0719(17) Uani 1 1 d D A .
H15A H -0.6235 0.0814 0.6475 0.086 Uiso 1 1 calc R . .
H15B H -0.6488 0.0465 0.5731 0.086 Uiso 1 1 calc R . .
C16 C -0.7755(3) 0.0734(2) 0.5877(3) 0.0656(15) Uani 1 1 d D . .
H16A H -0.7821 0.0992 0.5489 0.098 Uiso 1 1 calc R . .
H16B H -0.7920 0.0869 0.6311 0.098 Uiso 1 1 calc R . .
H16C H -0.8215 0.0463 0.5632 0.098 Uiso 1 1 calc R . .
C21 C -0.5695(4) -0.16879(15) 0.6985(3) 0.0659(15) Uani 1 1 d D A .
H21A H -0.5050 -0.1826 0.6996 0.079 Uiso 1 1 calc R . .
H21B H -0.5624 -0.1624 0.7535 0.079 Uiso 1 1 calc R . .
C22 C -0.6508(4) -0.20874(18) 0.6654(4) 0.0706(16) Uani 1 1 d D . .
H22A H -0.6271 -0.2399 0.6929 0.106 Uiso 1 1 calc R . .
H22B H -0.6647 -0.2131 0.6094 0.106 Uiso 1 1 calc R . .
H22C H -0.7124 -0.1985 0.6730 0.106 Uiso 1 1 calc R . .
C23 C 0.1409(3) 0.20979(14) 0.8095(2) 0.0295(9) Uani 1 1 d . . .
C24 C 0.2116(3) 0.20138(15) 0.7720(3) 0.0350(10) Uani 1 1 d . . .
H24 H 0.1880 0.1894 0.7197 0.042 Uiso 1 1 calc R . .
C25 C 0.3153(3) 0.21033(15) 0.8101(3) 0.0374(11) Uani 1 1 d . . .
C26 C 0.3539(3) 0.22774(16) 0.8878(3) 0.0437(12) Uani 1 1 d . . .
H26 H 0.4239 0.2329 0.9137 0.052 Uiso 1 1 calc R . .
C27 C 0.2866(3) 0.23740(16) 0.9263(3) 0.0382(11) Uani 1 1 d . . .
C28 C 0.1829(3) 0.22883(15) 0.8877(2) 0.0360(10) Uani 1 1 d . . .
H28 H 0.1391 0.2360 0.9147 0.043 Uiso 1 1 calc R . .
C29 C 0.3865(4) 0.2005(2) 0.7668(3) 0.0572(14) Uani 1 1 d . . .
C30 C 0.3266(3) 0.2539(2) 1.0110(3) 0.0546(14) Uani 1 1 d . . .
C31 C -0.0544(3) 0.24573(14) 0.7430(2) 0.0265(9) Uani 1 1 d . . .
C32 C -0.0192(3) 0.29527(14) 0.7596(2) 0.0297(9) Uani 1 1 d . . .
H32 H 0.0495 0.3009 0.7899 0.036 Uiso 1 1 calc R . .
C33 C -0.0840(3) 0.33653(14) 0.7319(2) 0.0314(10) Uani 1 1 d . B .
C34 C -0.1869(3) 0.32989(15) 0.6876(2) 0.0332(10) Uani 1 1 d . . .
H34 H -0.2303 0.3574 0.6703 0.040 Uiso 1 1 calc R . .
C35 C -0.2241(3) 0.28156(15) 0.6697(2) 0.0329(10) Uani 1 1 d . . .
C36 C -0.1589(3) 0.24061(15) 0.6972(2) 0.0306(9) Uani 1 1 d . . .
H36 H -0.1858 0.2084 0.6846 0.037 Uiso 1 1 calc R . .
C37 C -0.0431(3) 0.38855(17) 0.7490(2) 0.0525(10) Uani 1 1 d DU . .
C38 C -0.3334(3) 0.27369(19) 0.6192(3) 0.0486(12) Uani 1 1 d . . .
C39 C -0.0044(3) 0.16112(14) 0.6895(2) 0.0283(9) Uani 1 1 d . . .
C40 C 0.0005(3) 0.18320(15) 0.6203(2) 0.0300(9) Uani 1 1 d . . .
H40 H 0.0125 0.2176 0.6203 0.036 Uiso 1 1 calc R . .
C41 C -0.0120(3) 0.15558(15) 0.5516(2) 0.0294(9) Uani 1 1 d . . .
C42 C -0.0309(3) 0.10405(16) 0.5498(2) 0.0326(10) Uani 1 1 d . . .
H42 H -0.0379 0.0852 0.5045 0.039 Uiso 1 1 calc R . .
C43 C -0.0389(3) 0.08157(14) 0.6166(2) 0.0285(9) Uani 1 1 d . . .
C44 C -0.0263(3) 0.10949(15) 0.6848(2) 0.0293(9) Uani 1 1 d . . .
H44 H -0.0326 0.0935 0.7289 0.035 Uiso 1 1 calc R . .
C45 C -0.0047(3) 0.18007(18) 0.4799(3) 0.0408(11) Uani 1 1 d . . .
C46 C -0.0618(4) 0.02704(16) 0.6161(3) 0.0427(11) Uani 1 1 d . . .
C47 C -0.0055(3) 0.16434(14) 0.8403(2) 0.0276(9) Uani 1 1 d . . .
C48 C 0.0531(3) 0.12165(15) 0.8735(2) 0.0344(10) Uani 1 1 d . . .
H48 H 0.1032 0.1117 0.8540 0.041 Uiso 1 1 calc R . .
C49 C 0.0399(3) 0.09356(16) 0.9341(3) 0.0389(11) Uani 1 1 d . . .
C50 C -0.0303(3) 0.10808(16) 0.9668(2) 0.0396(11) Uani 1 1 d . . .
H50 H -0.0388 0.0896 1.0079 0.048 Uiso 1 1 calc R . .
C51 C -0.0881(3) 0.15071(16) 0.9373(2) 0.0362(10) Uani 1 1 d . . .
C52 C -0.0754(3) 0.17765(15) 0.8752(2) 0.0310(10) Uani 1 1 d . . .
H52 H -0.1158 0.2060 0.8560 0.037 Uiso 1 1 calc R . .
C53 C 0.1050(4) 0.0473(2) 0.9618(3) 0.0593(14) Uani 1 1 d . . .
C54 C -0.1601(4) 0.1695(2) 0.9757(3) 0.0548(13) Uani 1 1 d . . .
F1 F 0.3541(3) 0.16681(15) 0.7100(3) 0.1114(14) Uani 1 1 d . . .
F2 F 0.4794(2) 0.18811(19) 0.8135(2) 0.1249(17) Uani 1 1 d . . .
F3 F 0.3996(3) 0.24068(14) 0.7275(2) 0.0968(11) Uani 1 1 d . . .
F4 F 0.3622(3) 0.21574(15) 1.0609(2) 0.1109(13) Uani 1 1 d . . .
F5 F 0.4074(3) 0.28406(14) 1.02849(19) 0.0978(12) Uani 1 1 d . . .
F6 F 0.2621(2) 0.27773(18) 1.0341(2) 0.1267(18) Uani 1 1 d . . .
F7A F 0.0503(3) 0.3916(4) 0.8041(3) 0.0562(14) Uani 0.776(9) 1 d PDU B 1
F8A F -0.0330(5) 0.40997(18) 0.6853(2) 0.0895(18) Uani 0.776(9) 1 d PDU B 1
F9A F -0.1010(5) 0.4184(2) 0.7742(6) 0.111(2) Uani 0.776(9) 1 d PDU B 1
F7B F -0.1022(14) 0.4228(4) 0.7000(11) 0.082(4) Uani 0.224(9) 1 d PDU B 2
F8B F -0.0632(15) 0.4042(6) 0.8125(7) 0.063(3) Uani 0.224(9) 1 d PDU B 2
F9B F 0.0580(5) 0.3936(15) 0.7793(14) 0.071(4) Uani 0.224(9) 1 d PDU B 2
F10 F -0.3913(2) 0.31300(13) 0.6149(2) 0.1059(14) Uani 1 1 d . . .
F11 F -0.3472(2) 0.26347(16) 0.5440(2) 0.1016(13) Uani 1 1 d . . .
F12 F -0.3764(2) 0.23652(14) 0.6428(2) 0.1042(13) Uani 1 1 d . . .
F13 F 0.0336(2) 0.22713(11) 0.49442(17) 0.0736(9) Uani 1 1 d . . .
F14 F 0.0578(3) 0.15748(12) 0.45114(19) 0.0871(11) Uani 1 1 d . . .
F15 F -0.0930(2) 0.18656(15) 0.42224(18) 0.0952(12) Uani 1 1 d . . .
F16 F -0.0206(3) -0.00006(10) 0.5735(2) 0.0780(10) Uani 1 1 d . . .
F17 F -0.1612(2) 0.01656(11) 0.5848(2) 0.0823(10) Uani 1 1 d . . .
F18 F -0.0328(3) 0.00670(10) 0.68778(18) 0.0826(10) Uani 1 1 d . . .
F19 F 0.2044(2) 0.05670(13) 0.9796(2) 0.0994(13) Uani 1 1 d . . .
F20 F 0.0784(3) 0.01066(13) 0.9106(2) 0.1071(14) Uani 1 1 d . . .
F21 F 0.0984(2) 0.02876(12) 1.02974(19) 0.0778(9) Uani 1 1 d . . .
F22 F -0.1953(2) 0.13361(11) 1.0093(2) 0.0765(9) Uani 1 1 d . . .
F23 F -0.2412(3) 0.19129(18) 0.9255(3) 0.1337(19) Uani 1 1 d . . .
F24 F -0.1160(3) 0.20147(15) 1.0334(3) 0.1277(18) Uani 1 1 d . . .
P1 P -0.33886(8) -0.08651(4) 0.72813(7) 0.0397(3) Uani 1 1 d . . .
P2 P -0.38115(8) 0.02309(4) 0.75473(7) 0.0383(3) Uani 1 1 d . . .
P3 P -0.63596(8) -0.00022(4) 0.68329(8) 0.0431(3) Uani 1 1 d D . .
P4 P -0.58856(9) -0.10860(4) 0.64688(8) 0.0455(3) Uani 1 1 d D . .
Fe1 Fe -0.48689(4) -0.04314(2) 0.70768(4) 0.03391(18) Uani 1 1 d . A .
B1 B 0.0179(3) 0.19586(17) 0.7702(3) 0.0279(11) Uani 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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 C1 Fe1 178.7(4) .
C1 C2 C2 178.6(6) 3_456
N2 N1 Fe1 179.6(5) .
C4 C3 H3A 109.5 .
C4 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C4 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C3 C4 P1 117.1(4) .
C3 C4 H4A 108.0 .
P1 C4 H4A 108.0 .
C3 C4 H4B 108.0 .
P1 C4 H4B 108.0 .
H4A C4 H4B 107.3 .
C6 C5 P1 117.3(4) .
C6 C5 H5A 108.0 .
P1 C5 H5A 108.0 .
C6 C5 H5B 108.0 .
P1 C5 H5B 108.0 .
H5A C5 H5B 107.2 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 P1 112.0(3) .
C8 C7 H7A 109.2 .
P1 C7 H7A 109.2 .
C8 C7 H7B 109.2 .
P1 C7 H7B 109.2 .
H7A C7 H7B 107.9 .
C7 C8 P2 108.5(4) .
C7 C8 H8A 110.0 .
P2 C8 H8A 110.0 .
C7 C8 H8B 110.0 .
P2 C8 H8B 110.0 .
H8A C8 H8B 108.4 .
C10 C9 P2 116.4(4) .
C10 C9 H9A 108.2 .
P2 C9 H9A 108.2 .
C10 C9 H9B 108.2 .
P2 C9 H9B 108.2 .
H9A C9 H9B 107.3 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 P2 115.5(4) .
C12 C11 H11A 108.4 .
P2 C11 H11A 108.4 .
C12 C11 H11B 108.4 .
P2 C11 H11B 108.4 .
H11A C11 H11B 107.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C14A C13A P3 120.3(6) .
C14A C13A H13A 107.2 .
P3 C13A H13A 107.2 .
C14A C13A H13B 107.2 .
P3 C13A H13B 107.2 .
H13A C13A H13B 106.9 .
C13A C14A H14A 109.5 .
C13A C14A H14B 109.5 .
H14A C14A H14B 109.5 .
C13A C14A H14C 109.5 .
H14A C14A H14C 109.5 .
H14B C14A H14C 109.5 .
C18A C17A P3 115.9(5) .
C18A C17A H17A 108.3 .
P3 C17A H17A 108.3 .
C18A C17A H17B 108.3 .
P3 C17A H17B 108.3 .
H17A C17A H17B 107.4 .
C17A C18A P4 115.5(5) .
C17A C18A H18A 108.4 .
P4 C18A H18A 108.4 .
C17A C18A H18B 108.4 .
P4 C18A H18B 108.4 .
H18A C18A H18B 107.5 .
C20A C19A P4 123.3(6) .
C20A C19A H19A 106.5 .
P4 C19A H19A 106.5 .
C20A C19A H19B 106.5 .
P4 C19A H19B 106.5 .
H19A C19A H19B 106.5 .
C19A C20A H20A 109.5 .
C19A C20A H20B 109.5 .
H20A C20A H20B 109.5 .
C19A C20A H20C 109.5 .
H20A C20A H20C 109.5 .
H20B C20A H20C 109.5 .
C14B C13B P3 130.2(13) .
C14B C13B H13C 104.7 .
P3 C13B H13C 104.7 .
C14B C13B H13D 104.7 .
P3 C13B H13D 104.7 .
H13C C13B H13D 105.7 .
C13B C14B H14D 109.5 .
C13B C14B H14E 109.5 .
H14D C14B H14E 109.5 .
C13B C14B H14F 109.5 .
H14D C14B H14F 109.5 .
H14E C14B H14F 109.5 .
C18B C17B P3 99.6(9) .
C18B C17B H17C 111.9 .
P3 C17B H17C 111.9 .
C18B C17B H17D 111.9 .
P3 C17B H17D 111.9 .
H17C C17B H17D 109.6 .
C17B C18B P4 97.4(8) .
C17B C18B H18C 112.3 .
P4 C18B H18C 112.3 .
C17B C18B H18D 112.3 .
P4 C18B H18D 112.3 .
H18C C18B H18D 109.9 .
C20B C19B P4 99.0(9) .
C20B C19B H19C 112.0 .
P4 C19B H19C 112.0 .
C20B C19B H19D 112.0 .
P4 C19B H19D 112.0 .
H19C C19B H19D 109.6 .
C19B C20B H20D 109.5 .
C19B C20B H20E 109.5 .
H20D C20B H20E 109.5 .
C19B C20B H20F 109.5 .
H20D C20B H20F 109.5 .
H20E C20B H20F 109.5 .
C16 C15 P3 119.4(4) .
C16 C15 H15A 107.5 .
P3 C15 H15A 107.5 .
C16 C15 H15B 107.5 .
P3 C15 H15B 107.5 .
H15A C15 H15B 107.0 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C22 C21 P4 117.9(3) .
C22 C21 H21A 107.8 .
P4 C21 H21A 107.8 .
C22 C21 H21B 107.8 .
P4 C21 H21B 107.8 .
H21A C21 H21B 107.2 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C24 C23 C28 115.1(4) .
C24 C23 B1 124.7(4) .
C28 C23 B1 120.1(3) .
C25 C24 C23 122.2(4) .
C25 C24 H24 118.9 .
C23 C24 H24 118.9 .
C26 C25 C24 120.9(4) .
C26 C25 C29 119.6(4) .
C24 C25 C29 119.6(4) .
C25 C26 C27 118.7(4) .
C25 C26 H26 120.7 .
C27 C26 H26 120.7 .
C26 C27 C28 120.2(4) .
C26 C27 C30 119.7(4) .
C28 C27 C30 120.0(4) .
C27 C28 C23 122.9(4) .
C27 C28 H28 118.6 .
C23 C28 H28 118.6 .
F1 C29 F2 108.0(5) .
F1 C29 F3 102.3(5) .
F2 C29 F3 104.2(4) .
F1 C29 C25 114.6(4) .
F2 C29 C25 114.1(5) .
F3 C29 C25 112.5(4) .
F6 C30 F4 107.2(5) .
F6 C30 F5 105.5(5) .
F4 C30 F5 102.9(4) .
F6 C30 C27 115.3(4) .
F4 C30 C27 112.0(4) .
F5 C30 C27 113.1(4) .
C32 C31 C36 115.4(3) .
C32 C31 B1 124.6(3) .
C36 C31 B1 120.0(3) .
C33 C32 C31 122.0(4) .
C33 C32 H32 119.0 .
C31 C32 H32 119.0 .
C34 C33 C32 120.9(4) .
C34 C33 C37 118.8(3) .
C32 C33 C37 120.4(3) .
C35 C34 C33 118.6(4) .
C35 C34 H34 120.7 .
C33 C34 H34 120.7 .
C34 C35 C36 120.2(4) .
C34 C35 C38 119.5(4) .
C36 C35 C38 120.4(4) .
C35 C36 C31 122.9(4) .
C35 C36 H36 118.5 .
C31 C36 H36 118.5 .
F9A C37 F7A 105.6(5) .
F7B C37 F9B 121.2(18) .
F9A C37 F8A 107.8(5) .
F7A C37 F8A 103.3(4) .
F7B C37 F8B 94.4(11) .
F9B C37 F8B 98.2(14) .
F9A C37 C33 113.0(4) .
F7B C37 C33 113.7(7) .
F7A C37 C33 114.4(5) .
F9B C37 C33 117.0(18) .
F8A C37 C33 112.0(4) .
F8B C37 C33 106.3(8) .
F12 C38 F10 105.8(4) .
F12 C38 F11 105.3(4) .
F10 C38 F11 104.4(4) .
F12 C38 C35 113.8(4) .
F10 C38 C35 113.8(4) .
F11 C38 C35 112.9(4) .
C40 C39 C44 116.0(4) .
C40 C39 B1 119.4(3) .
C44 C39 B1 124.6(3) .
C41 C40 C39 122.4(4) .
C41 C40 H40 118.8 .
C39 C40 H40 118.8 .
C40 C41 C42 120.1(4) .
C40 C41 C45 120.9(4) .
C42 C41 C45 119.1(4) .
C43 C42 C41 118.7(4) .
C43 C42 H42 120.6 .
C41 C42 H42 120.6 .
C42 C43 C44 120.7(4) .
C42 C43 C46 120.2(4) .
C44 C43 C46 119.1(4) .
C43 C44 C39 122.1(4) .
C43 C44 H44 119.0 .
C39 C44 H44 119.0 .
F15 C45 F14 108.9(4) .
F15 C45 F13 103.1(4) .
F14 C45 F13 103.0(4) .
F15 C45 C41 113.7(4) .
F14 C45 C41 114.1(4) .
F13 C45 C41 112.9(4) .
F18 C46 F16 107.2(4) .
F18 C46 F17 103.3(4) .
F16 C46 F17 104.6(4) .
F18 C46 C43 113.9(4) .
F16 C46 C43 113.3(4) .
F17 C46 C43 113.5(4) .
C52 C47 C48 114.6(4) .
C52 C47 B1 125.9(3) .
C48 C47 B1 119.3(3) .
C49 C48 C47 123.0(4) .
C49 C48 H48 118.5 .
C47 C48 H48 118.5 .
C50 C49 C48 120.4(4) .
C50 C49 C53 122.2(4) .
C48 C49 C53 117.5(4) .
C49 C50 C51 118.6(4) .
C49 C50 H50 120.7 .
C51 C50 H50 120.7 .
C50 C51 C52 120.1(4) .
C50 C51 C54 119.7(4) .
C52 C51 C54 120.1(4) .
C47 C52 C51 123.2(4) .
C47 C52 H52 118.4 .
C51 C52 H52 118.4 .
F20 C53 F19 108.5(5) .
F20 C53 F21 105.7(4) .
F19 C53 F21 105.1(4) .
F20 C53 C49 113.3(4) .
F19 C53 C49 112.4(4) .
F21 C53 C49 111.4(4) .
F23 C54 F24 107.5(5) .
F23 C54 F22 105.2(5) .
F24 C54 F22 104.9(4) .
F23 C54 C51 113.2(4) .
F24 C54 C51 112.1(4) .
F22 C54 C51 113.4(4) .
C4 P1 C5 102.5(2) .
C4 P1 C7 103.1(2) .
C5 P1 C7 102.2(2) .
C4 P1 Fe1 123.37(17) .
C5 P1 Fe1 114.21(16) .
C7 P1 Fe1 109.06(15) .
C11 P2 C9 105.4(3) .
C11 P2 C8 100.6(3) .
C9 P2 C8 99.9(3) .
C11 P2 Fe1 122.05(17) .
C9 P2 Fe1 118.80(19) .
C8 P2 Fe1 106.20(18) .
C15 P3 C17A 105.6(4) .
C15 P3 C13B 115.6(5) .
C15 P3 C13A 97.1(4) .
C17A P3 C13A 104.4(4) .
C15 P3 C17B 95.2(5) .
C13B P3 C17B 96.9(7) .
C15 P3 Fe1 121.16(15) .
C17A P3 Fe1 110.8(2) .
C13B P3 Fe1 118.0(5) .
C13A P3 Fe1 115.8(3) .
C17B P3 Fe1 100.8(5) .
C18A P4 C21 104.8(4) .
C18A P4 C19A 103.7(4) .
C21 P4 C19A 97.5(4) .
C19B P4 C18B 89.5(7) .
C21 P4 C18B 97.8(5) .
C19A P4 C18B 123.7(6) .
C18A P4 Fe1 111.7(2) .
C19B P4 Fe1 122.2(5) .
C21 P4 Fe1 118.72(16) .
C19A P4 Fe1 118.3(3) .
C18B P4 Fe1 100.2(5) .
N1 Fe1 C1 178.15(16) .
N1 Fe1 P2 95.07(12) .
C1 Fe1 P2 85.37(13) .
N1 Fe1 P4 91.57(12) .
C1 Fe1 P4 88.04(13) .
P2 Fe1 P4 173.06(6) .
N1 Fe1 P3 90.78(12) .
C1 Fe1 P3 87.38(12) .
P2 Fe1 P3 96.49(5) .
P4 Fe1 P3 85.38(5) .
N1 Fe1 P1 90.71(12) .
C1 Fe1 P1 91.12(12) .
P2 Fe1 P1 84.19(4) .
P4 Fe1 P1 93.76(5) .
P3 Fe1 P1 178.30(6) .
C31 B1 C47 111.6(3) .
C31 B1 C39 107.1(3) .
C47 B1 C39 111.2(3) .
C31 B1 C23 112.6(3) .
C47 B1 C23 104.8(3) .
C39 B1 C23 109.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.220(5) .
C1 Fe1 1.927(5) .
C2 C2 1.387(9) 3_456
N1 N2 1.105(5) .
N1 Fe1 1.846(4) .
C3 C4 1.514(7) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 P1 1.831(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.527(6) .
C5 P1 1.842(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.496(6) .
C7 P1 1.847(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 P2 1.851(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.525(7) .
C9 P2 1.837(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.545(7) .
C11 P2 1.807(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13A C14A 1.501(6) .
C13A P3 1.838(5) .
C13A H13A 0.9700 .
C13A H13B 0.9700 .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C17A C18A 1.505(6) .
C17A P3 1.815(5) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A P4 1.813(5) .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C19A C20A 1.502(6) .
C19A P4 1.833(5) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C20A H20A 0.9600 .
C20A H20B 0.9600 .
C20A H20C 0.9600 .
C13B C14B 1.495(6) .
C13B P3 1.818(6) .
C13B H13C 0.9700 .
C13B H13D 0.9700 .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C17B C18B 1.520(6) .
C17B P3 1.840(6) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B P4 1.835(6) .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B C20B 1.497(6) .
C19B P4 1.819(6) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20D 0.9600 .
C20B H20E 0.9600 .
C20B H20F 0.9600 .
C15 C16 1.504(5) .
C15 P3 1.800(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C21 C22 1.513(5) .
C21 P4 1.820(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.404(5) .
C23 C28 1.405(6) .
C23 B1 1.651(6) .
C24 C25 1.384(5) .
C24 H24 0.9300 .
C25 C26 1.380(6) .
C25 C29 1.494(6) .
C26 C27 1.383(6) .
C26 H26 0.9300 .
C27 C28 1.383(5) .
C27 C30 1.483(6) .
C28 H28 0.9300 .
C29 F1 1.308(6) .
C29 F2 1.309(6) .
C29 F3 1.330(6) .
C30 F6 1.290(5) .
C30 F4 1.325(6) .
C30 F5 1.329(5) .
C31 C32 1.400(5) .
C31 C36 1.403(5) .
C31 B1 1.632(6) .
C32 C33 1.396(5) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 C37 1.486(6) .
C34 C35 1.380(5) .
C34 H34 0.9300 .
C35 C36 1.391(5) .
C35 C38 1.485(6) .
C36 H36 0.9300 .
C37 F9A 1.327(4) .
C37 F7B 1.327(5) .
C37 F7A 1.327(4) .
C37 F9B 1.328(5) .
C37 F8A 1.331(4) .
C37 F8B 1.336(5) .
C38 F12 1.307(5) .
C38 F10 1.308(5) .
C38 F11 1.319(6) .
C39 C40 1.397(5) .
C39 C44 1.403(5) .
C39 B1 1.649(6) .
C40 C41 1.392(5) .
C40 H40 0.9300 .
C41 C42 1.393(5) .
C41 C45 1.478(6) .
C42 C43 1.381(5) .
C42 H42 0.9300 .
C43 C44 1.388(5) .
C43 C46 1.484(6) .
C44 H44 0.9300 .
C45 F15 1.305(5) .
C45 F14 1.312(5) .
C45 F13 1.349(5) .
C46 F18 1.317(5) .
C46 F16 1.326(5) .
C46 F17 1.330(5) .
C47 C52 1.387(5) .
C47 C48 1.401(5) .
C47 B1 1.642(6) .
C48 C49 1.386(6) .
C48 H48 0.9300 .
C49 C50 1.372(6) .
C49 C53 1.505(6) .
C50 C51 1.382(6) .
C50 H50 0.9300 .
C51 C52 1.390(5) .
C51 C54 1.500(6) .
C52 H52 0.9300 .
C53 F20 1.297(6) .
C53 F19 1.335(6) .
C53 F21 1.350(5) .
C54 F23 1.303(6) .
C54 F24 1.309(6) .
C54 F22 1.316(5) .
P1 Fe1 2.2845(12) .
P2 Fe1 2.2585(12) .
P3 Fe1 2.2798(12) .
P4 Fe1 2.2632(13) .
