#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:29:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180081 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052744.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_7052744
loop_
_publ_author_name
'Justaud, Frederic'
'Roisnel, Thierry'
'Lapinte, Claude'
_publ_section_title
;
 Novel 2,2′-bipyridine containing two
 (η2-dppe)(η5-C5Me5)Fe--CC-- redox-active units with an
 exceptionally spatially demanding substitution pattern
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2219
_journal_paper_doi               10.1039/c1nj20269c
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C86 H84 Fe2 N2 P4, 4(C H2 Cl2), 2(F6 P), 2(C5 H12)'
_chemical_formula_sum            'C100 H116 Cl8 F12 Fe2 N2 P6'
_chemical_formula_weight         2155.17
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-06-10T17:23:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.1050(10)
_cell_angle_beta                 107.1970(10)
_cell_angle_gamma                95.4930(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3200(3)
_cell_length_b                   14.2718(4)
_cell_length_c                   16.4565(4)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.2
_cell_measurement_wavelength     0.71073
_cell_volume                     2408.64(11)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999),
CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31979
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.6951
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.77
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         10989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+7.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                9225
_reflns_number_total             10989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20269c.txt
_cod_data_source_block           sq
_cod_database_code               7052744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.13956(4) 0.59137(4) 0.28274(3) 0.01594(15) Uani 1 1 d .
P1 P 0.21246(8) 0.48584(7) 0.18861(6) 0.0169(2) Uani 1 1 d .
P2 P 0.14882(8) 0.68911(7) 0.19571(6) 0.0177(2) Uani 1 1 d .
C1 C 0.1965(4) 0.5478(3) 0.4009(2) 0.0249(8) Uani 1 1 d .
C2 C 0.0767(3) 0.5788(3) 0.3891(2) 0.0236(7) Uani 1 1 d .
C3 C 0.0936(4) 0.6793(3) 0.3916(2) 0.0247(8) Uani 1 1 d .
C4 C 0.2239(4) 0.7125(3) 0.4080(2) 0.0258(8) Uani 1 1 d .
C5 C 0.2866(3) 0.6314(3) 0.4123(2) 0.0246(8) Uani 1 1 d .
C6 C 0.2263(5) 0.4527(4) 0.4169(3) 0.0359(10) Uani 1 1 d .
H6A H 0.2954 0.4349 0.3952 0.054 Uiso 1 1 calc R
H6B H 0.1517 0.4003 0.385 0.054 Uiso 1 1 calc R
H6C H 0.2513 0.4607 0.481 0.054 Uiso 1 1 calc R
C7 C -0.0435(4) 0.5199(4) 0.3849(3) 0.0327(9) Uani 1 1 d .
H7A H -0.0555 0.5409 0.443 0.049 Uiso 1 1 calc R
H7B H -0.0389 0.4495 0.3695 0.049 Uiso 1 1 calc R
H7C H -0.1144 0.5307 0.3393 0.049 Uiso 1 1 calc R
C8 C -0.0074(4) 0.7400(4) 0.3858(3) 0.0361(10) Uani 1 1 d .
H8A H -0.0806 0.7056 0.3328 0.054 Uiso 1 1 calc R
H8B H 0.0242 0.8042 0.3813 0.054 Uiso 1 1 calc R
H8C H -0.0318 0.7499 0.4393 0.054 Uiso 1 1 calc R
C9 C 0.2835(5) 0.8183(3) 0.4304(3) 0.0363(10) Uani 1 1 d .
H9A H 0.2955 0.8527 0.493 0.055 Uiso 1 1 calc R
H9B H 0.2287 0.8499 0.3918 0.055 Uiso 1 1 calc R
H9C H 0.3652 0.8217 0.4212 0.055 Uiso 1 1 calc R
C10 C 0.4270(4) 0.6359(4) 0.4417(3) 0.0378(10) Uani 1 1 d .
H10A H 0.4689 0.6986 0.4405 0.057 Uiso 1 1 calc R
H10B H 0.4468 0.5808 0.4012 0.057 Uiso 1 1 calc R
H10C H 0.4565 0.6311 0.5026 0.057 Uiso 1 1 calc R
C11 C 0.2025(3) 0.5314(3) 0.0915(2) 0.0203(7) Uani 1 1 d .
H11A H 0.2867 0.566 0.0986 0.024 Uiso 1 1 calc R
H11B H 0.1752 0.4747 0.0363 0.024 Uiso 1 1 calc R
C12 C 0.1091(3) 0.6023(3) 0.0831(2) 0.0202(7) Uani 1 1 d .
H12A H 0.0215 0.5657 0.0621 0.024 Uiso 1 1 calc R
H12B H 0.118 0.6379 0.0405 0.024 Uiso 1 1 calc R
C13 C 0.3736(3) 0.4643(3) 0.2266(2) 0.0213(7) Uani 1 1 d .
C14 C 0.4764(3) 0.5295(3) 0.2302(3) 0.0240(7) Uani 1 1 d .
H14 H 0.4632 0.584 0.2078 0.029 Uiso 1 1 calc R
C15 C 0.5989(4) 0.5146(3) 0.2666(3) 0.0316(9) Uani 1 1 d .
H15 H 0.6687 0.5592 0.269 0.038 Uiso 1 1 calc R
C16 C 0.6188(4) 0.4347(3) 0.2995(3) 0.0347(9) Uani 1 1 d .
H16 H 0.702 0.425 0.3247 0.042 Uiso 1 1 calc R
C17 C 0.5174(4) 0.3701(3) 0.2954(3) 0.0327(9) Uani 1 1 d .
H17 H 0.5313 0.3157 0.318 0.039 Uiso 1 1 calc R
C18 C 0.3950(4) 0.3832(3) 0.2588(3) 0.0272(8) Uani 1 1 d .
H18 H 0.3258 0.3373 0.2555 0.033 Uiso 1 1 calc R
C19 C 0.1238(3) 0.3586(3) 0.1402(2) 0.0201(7) Uani 1 1 d .
C20 C 0.1417(4) 0.2962(3) 0.0652(3) 0.0267(8) Uani 1 1 d .
H20 H 0.1975 0.3209 0.0392 0.032 Uiso 1 1 calc R
C21 C 0.0784(4) 0.1985(3) 0.0286(3) 0.0307(8) Uani 1 1 d .
H21 H 0.0902 0.157 -0.0228 0.037 Uiso 1 1 calc R
C22 C -0.0021(4) 0.1616(3) 0.0672(3) 0.0346(9) Uani 1 1 d .
H22 H -0.0454 0.095 0.0423 0.042 Uiso 1 1 calc R
C23 C -0.0190(4) 0.2221(3) 0.1420(3) 0.0323(9) Uani 1 1 d .
H23 H -0.0731 0.1965 0.1687 0.039 Uiso 1 1 calc R
C24 C 0.0428(4) 0.3201(3) 0.1785(3) 0.0250(8) Uani 1 1 d .
H24 H 0.03 0.3612 0.2295 0.03 Uiso 1 1 calc R
C25 C 0.0388(3) 0.7747(3) 0.1933(2) 0.0214(7) Uani 1 1 d .
C26 C -0.0911(4) 0.7392(3) 0.1619(3) 0.0242(7) Uani 1 1 d .
H26 H -0.1226 0.6703 0.135 0.029 Uiso 1 1 calc R
C27 C -0.1743(4) 0.8034(3) 0.1697(3) 0.0304(9) Uani 1 1 d .
H27 H -0.2622 0.7784 0.1487 0.036 Uiso 1 1 calc R
C28 C -0.1293(4) 0.9049(3) 0.2082(3) 0.0367(10) Uani 1 1 d .
H28 H -0.1863 0.9489 0.2135 0.044 Uiso 1 1 calc R
C29 C -0.0015(4) 0.9409(3) 0.2384(3) 0.0385(10) Uani 1 1 d .
H29 H 0.0293 1.01 0.2645 0.046 Uiso 1 1 calc R
C30 C 0.0826(4) 0.8768(3) 0.2311(3) 0.0299(8) Uani 1 1 d .
H30 H 0.1704 0.9025 0.2518 0.036 Uiso 1 1 calc R
C31 C 0.2946(3) 0.7630(3) 0.2033(3) 0.0231(7) Uani 1 1 d .
C32 C 0.2927(4) 0.8152(3) 0.1413(3) 0.0349(9) Uani 1 1 d .
H32 H 0.2152 0.8142 0.0979 0.042 Uiso 1 1 calc R
C33 C 0.4034(5) 0.8679(4) 0.1432(4) 0.0488(13) Uani 1 1 d .
H33 H 0.4014 0.9033 0.1015 0.059 Uiso 1 1 calc R
C34 C 0.5173(5) 0.8692(4) 0.2062(4) 0.0498(14) Uani 1 1 d .
H34 H 0.5928 0.9057 0.2074 0.06 Uiso 1 1 calc R
C35 C 0.5213(4) 0.8173(4) 0.2672(4) 0.0425(11) Uani 1 1 d .
H35 H 0.5993 0.8183 0.3101 0.051 Uiso 1 1 calc R
C36 C 0.4103(4) 0.7640(3) 0.2653(3) 0.0290(8) Uani 1 1 d .
H36 H 0.4133 0.7278 0.3066 0.035 Uiso 1 1 calc R
C37 C -0.0268(3) 0.5344(3) 0.2031(2) 0.0187(7) Uani 1 1 d .
C38 C -0.1340(3) 0.4978(3) 0.1564(2) 0.0198(7) Uani 1 1 d .
C39 C -0.2638(3) 0.4516(3) 0.1038(2) 0.0198(7) Uani 1 1 d .
C40 C -0.3061(4) 0.3537(3) 0.0936(3) 0.0333(9) Uani 1 1 d .
H40 H -0.2507 0.3159 0.1202 0.04 Uiso 1 1 calc R
C41 C -0.4313(4) 0.3117(4) 0.0436(4) 0.0456(13) Uani 1 1 d .
H41 H -0.4626 0.2442 0.0344 0.055 Uiso 1 1 calc R
C42 C -0.5096(4) 0.3705(3) 0.0073(3) 0.0342(10) Uani 1 1 d .
H42 H -0.596 0.3443 -0.0256 0.041 Uiso 1 1 calc R
C43 C -0.4601(3) 0.4676(3) 0.0198(2) 0.0205(7) Uani 1 1 d .
N44 N -0.3383(3) 0.5090(2) 0.06701(19) 0.0188(6) Uani 1 1 d .
C101 C 0.1754(12) 0.1328(8) 0.4694(8) 0.113(3) Uani 1 1 d .
H10D H 0.2025 0.1007 0.4186 0.135 Uiso 1 1 calc R
H10E H 0.0881 0.1422 0.4439 0.135 Uiso 1 1 calc R
Cl11 Cl 0.2637(4) 0.2411(4) 0.5197(4) 0.1819(19) Uani 1 1 d .
Cl12 Cl 0.1716(5) 0.0518(3) 0.5296(4) 0.1731(17) Uani 1 1 d .
P5 P 0.81446(11) 0.20126(9) 0.33879(7) 0.0320(3) Uani 1 1 d .
F51 F 0.7478(6) 0.2685(5) 0.3964(3) 0.113(2) Uani 1 1 d .
F52 F 0.9427(5) 0.2756(3) 0.3900(4) 0.111(2) Uani 1 1 d .
F53 F 0.8506(3) 0.1430(3) 0.4114(2) 0.0547(8) Uani 1 1 d .
F54 F 0.8775(5) 0.1322(3) 0.2801(3) 0.0896(17) Uani 1 1 d .
F55 F 0.6880(5) 0.1222(5) 0.2885(3) 0.120(2) Uani 1 1 d .
F56 F 0.7802(4) 0.2587(3) 0.2664(2) 0.0593(9) 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 0 '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'
Cl Cl 0.1484 0.1585 '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
C37 Fe1 C2 88.43(14) .
C37 Fe1 C1 116.16(15) .
C2 Fe1 C1 39.63(14) .
C37 Fe1 C3 98.50(14) .
C2 Fe1 C3 38.94(15) .
C1 Fe1 C3 65.72(15) .
C37 Fe1 C5 152.93(14) .
C2 Fe1 C5 65.05(14) .
C1 Fe1 C5 38.66(15) .
C3 Fe1 C5 64.72(14) .
C37 Fe1 C4 135.47(15) .
C2 Fe1 C4 64.48(15) .
C1 Fe1 C4 64.49(15) .
C3 Fe1 C4 38.46(14) .
C5 Fe1 C4 37.97(15) .
C37 Fe1 P2 87.02(11) .
C2 Fe1 P2 142.48(11) .
C1 Fe1 P2 155.61(11) .
C3 Fe1 P2 105.27(11) .
C5 Fe1 P2 117.05(11) .
C4 Fe1 P2 94.04(11) .
C37 Fe1 P1 88.55(11) .
C2 Fe1 P1 132.79(12) .
C1 Fe1 P1 102.80(11) .
C3 Fe1 P1 168.30(11) .
C5 Fe1 P1 105.14(11) .
C4 Fe1 P1 135.90(11) .
P2 Fe1 P1 84.31(3) .
C13 P1 C19 100.92(16) .
C13 P1 C11 104.90(16) .
C19 P1 C11 104.89(17) .
C13 P1 Fe1 120.35(12) .
C19 P1 Fe1 116.12(12) .
C11 P1 Fe1 108.16(12) .
C31 P2 C25 103.94(17) .
C31 P2 C12 99.80(17) .
C25 P2 C12 108.89(16) .
C31 P2 Fe1 123.51(13) .
C25 P2 Fe1 114.76(12) .
C12 P2 Fe1 104.34(12) .
C5 C1 C2 107.2(3) .
C5 C1 C6 125.6(4) .
C2 C1 C6 126.1(4) .
C5 C1 Fe1 72.2(2) .
C2 C1 Fe1 69.6(2) .
C6 C1 Fe1 132.6(3) .
C3 C2 C1 108.3(3) .
C3 C2 C7 124.7(4) .
C1 C2 C7 126.7(4) .
C3 C2 Fe1 71.2(2) .
C1 C2 Fe1 70.8(2) .
C7 C2 Fe1 128.6(3) .
C2 C3 C4 107.9(3) .
C2 C3 C8 124.7(4) .
C4 C3 C8 127.2(4) .
C2 C3 Fe1 69.8(2) .
C4 C3 Fe1 73.0(2) .
C8 C3 Fe1 126.7(3) .
C5 C4 C3 108.2(4) .
C5 C4 C9 127.0(4) .
C3 C4 C9 124.2(4) .
C5 C4 Fe1 70.3(2) .
C3 C4 Fe1 68.6(2) .
C9 C4 Fe1 133.8(3) .
C4 C5 C1 108.3(3) .
C4 C5 C10 126.3(4) .
C1 C5 C10 124.3(4) .
C4 C5 Fe1 71.7(2) .
C1 C5 Fe1 69.1(2) .
C10 C5 Fe1 133.8(3) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 P1 110.9(2) .
C12 C11 H11A 109.5 .
P1 C11 H11A 109.5 .
C12 C11 H11B 109.5 .
P1 C11 H11B 109.5 .
H11A C11 H11B 108 .
C11 C12 P2 105.6(2) .
C11 C12 H12A 110.6 .
P2 C12 H12A 110.6 .
C11 C12 H12B 110.6 .
P2 C12 H12B 110.6 .
H12A C12 H12B 108.7 .
C14 C13 C18 119.1(3) .
C14 C13 P1 122.0(3) .
C18 C13 P1 118.8(3) .
C13 C14 C15 120.1(4) .
C13 C14 H14 119.9 .
C15 C14 H14 119.9 .
C16 C15 C14 120.2(4) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C17 C16 C15 119.7(4) .
C17 C16 H16 120.2 .
C15 C16 H16 120.2 .
C16 C17 C18 120.9(4) .
C16 C17 H17 119.5 .
C18 C17 H17 119.5 .
C17 C18 C13 120.0(4) .
C17 C18 H18 120 .
C13 C18 H18 120 .
C24 C19 C20 118.7(3) .
C24 C19 P1 122.0(3) .
C20 C19 P1 119.3(3) .
C21 C20 C19 120.6(4) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C20 C21 C22 119.9(4) .
C20 C21 H21 120.1 .
C22 C21 H21 120 .
C23 C22 C21 120.0(4) .
C23 C22 H22 120 .
C21 C22 H22 120 .
C22 C23 C24 120.5(4) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
C23 C24 C19 120.4(4) .
C23 C24 H24 119.8 .
C19 C24 H24 119.8 .
C26 C25 C30 118.5(3) .
C26 C25 P2 120.5(3) .
C30 C25 P2 120.7(3) .
C27 C26 C25 120.7(4) .
C27 C26 H26 119.7 .
C25 C26 H26 119.7 .
C26 C27 C28 120.2(4) .
C26 C27 H27 119.9 .
C28 C27 H27 119.9 .
C29 C28 C27 119.7(4) .
C29 C28 H28 120.2 .
C27 C28 H28 120.2 .
C28 C29 C30 120.5(4) .
C28 C29 H29 119.8 .
C30 C29 H29 119.8 .
C29 C30 C25 120.5(4) .
C29 C30 H30 119.8 .
C25 C30 H30 119.8 .
C36 C31 C32 118.7(4) .
C36 C31 P2 121.8(3) .
C32 C31 P2 119.4(3) .
C33 C32 C31 120.3(4) .
C33 C32 H32 119.8 .
C31 C32 H32 119.8 .
C32 C33 C34 120.2(5) .
C32 C33 H33 119.9 .
C34 C33 H33 119.9 .
C35 C34 C33 120.3(4) .
C35 C34 H34 119.8 .
C33 C34 H34 119.8 .
C34 C35 C36 119.7(5) .
C34 C35 H35 120.2 .
C36 C35 H35 120.2 .
C35 C36 C31 120.8(4) .
C35 C36 H36 119.6 .
C31 C36 H36 119.6 .
C38 C37 Fe1 176.5(3) .
C37 C38 C39 177.1(4) .
N44 C39 C40 123.2(3) .
N44 C39 C38 116.8(3) .
C40 C39 C38 120.0(3) .
C39 C40 C41 118.8(4) .
C39 C40 H40 120.6 .
C41 C40 H40 120.6 .
C40 C41 C42 118.6(4) .
C40 C41 H41 120.7 .
C42 C41 H41 120.7 .
C43 C42 C41 119.2(4) .
C43 C42 H42 120.4 .
C41 C42 H42 120.4 .
N44 C43 C42 122.8(3) .
N44 C43 C43 116.2(4) 2_465
C42 C43 C43 121.0(4) 2_465
C43 N44 C39 117.3(3) .
Cl11 C101 Cl12 118.5(8) .
Cl11 C101 H10D 107.7 .
Cl12 C101 H10D 107.7 .
Cl11 C101 H10E 107.7 .
Cl12 C101 H10E 107.7 .
H10D C101 H10E 107.1 .
F52 P5 F54 90.9(3) .
F52 P5 F51 90.6(4) .
F54 P5 F51 178.5(4) .
F52 P5 F55 177.3(3) .
F54 P5 F55 87.7(4) .
F51 P5 F55 90.8(4) .
F52 P5 F56 90.3(2) .
F54 P5 F56 89.65(19) .
F51 P5 F56 90.39(19) .
F55 P5 F56 92.0(3) .
F52 P5 F53 89.4(2) .
F54 P5 F53 89.64(19) .
F51 P5 F53 90.3(2) .
F55 P5 F53 88.4(2) .
F56 P5 F53 179.2(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.902(4) .
Fe1 C2 2.117(4) .
Fe1 C1 2.133(4) .
Fe1 C3 2.136(4) .
Fe1 C5 2.175(4) .
Fe1 C4 2.193(4) .
Fe1 P2 2.2605(10) .
Fe1 P1 2.2642(10) .
P1 C13 1.830(4) .
P1 C19 1.834(4) .
P1 C11 1.854(4) .
P2 C31 1.825(4) .
P2 C25 1.825(4) .
P2 C12 1.837(4) .
C1 C5 1.426(6) .
C1 C2 1.441(5) .
C1 C6 1.499(6) .
C2 C3 1.418(6) .
C2 C7 1.502(5) .
C3 C4 1.427(5) .
C3 C8 1.494(6) .
C4 C5 1.421(6) .
C4 C9 1.497(6) .
C5 C10 1.508(5) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.533(5) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.395(5) .
C13 C18 1.406(5) .
C14 C15 1.400(5) .
C14 H14 0.95 .
C15 C16 1.394(6) .
C15 H15 0.95 .
C16 C17 1.376(6) .
C16 H16 0.95 .
C17 C18 1.390(5) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.401(5) .
C19 C20 1.403(5) .
C20 C21 1.391(6) .
C20 H20 0.95 .
C21 C22 1.392(6) .
C21 H21 0.95 .
C22 C23 1.383(6) .
C22 H22 0.95 .
C23 C24 1.390(6) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.399(5) .
C25 C30 1.402(5) .
C26 C27 1.386(5) .
C26 H26 0.95 .
C27 C28 1.395(6) .
C27 H27 0.95 .
C28 C29 1.379(6) .
C28 H28 0.95 .
C29 C30 1.391(6) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C36 1.398(5) .
C31 C32 1.408(6) .
C32 C33 1.385(6) .
C32 H32 0.95 .
C33 C34 1.390(8) .
C33 H33 0.95 .
C34 C35 1.387(8) .
C34 H34 0.95 .
C35 C36 1.393(6) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.207(5) .
C38 C39 1.451(5) .
C39 N44 1.356(5) .
C39 C40 1.382(5) .
C40 C41 1.391(6) .
C40 H40 0.95 .
C41 C42 1.392(6) .
C41 H41 0.95 .
C42 C43 1.382(5) .
C42 H42 0.95 .
C43 N44 1.351(4) .
C43 C43 1.491(7) 2_465
C101 Cl11 1.620(12) .
C101 Cl12 1.711(12) .
C101 H10D 0.99 .
C101 H10E 0.99 .
P5 F52 1.568(4) .
P5 F54 1.569(3) .
P5 F51 1.574(4) .
P5 F55 1.584(5) .
P5 F56 1.594(3) .
P5 F53 1.606(3) .
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
C37 Fe1 P1 C13 -163.64(18) . .
C2 Fe1 P1 C13 -77.1(2) . .
C1 Fe1 P1 C13 -47.13(18) . .
C3 Fe1 P1 C13 -36.3(6) . .
C5 Fe1 P1 C13 -7.31(18) . .
C4 Fe1 P1 C13 19.3(2) . .
P2 Fe1 P1 C13 109.21(14) . .
C37 Fe1 P1 C19 -41.53(17) . .
C2 Fe1 P1 C19 44.98(19) . .
C1 Fe1 P1 C19 74.99(17) . .
C3 Fe1 P1 C19 85.8(6) . .
C5 Fe1 P1 C19 114.81(17) . .
C4 Fe1 P1 C19 141.4(2) . .
P2 Fe1 P1 C19 -128.67(13) . .
C37 Fe1 P1 C11 75.99(16) . .
C2 Fe1 P1 C11 162.50(18) . .
C1 Fe1 P1 C11 -167.49(17) . .
C3 Fe1 P1 C11 -156.7(6) . .
C5 Fe1 P1 C11 -127.68(17) . .
C4 Fe1 P1 C11 -101.1(2) . .
P2 Fe1 P1 C11 -11.16(13) . .
C37 Fe1 P2 C31 -166.93(18) . .
C2 Fe1 P2 C31 109.6(2) . .
C1 Fe1 P2 C31 30.5(3) . .
C3 Fe1 P2 C31 95.07(18) . .
C5 Fe1 P2 C31 26.03(19) . .
C4 Fe1 P2 C31 57.68(18) . .
P1 Fe1 P2 C31 -78.09(15) . .
C37 Fe1 P2 C25 64.49(17) . .
C2 Fe1 P2 C25 -19.0(2) . .
C1 Fe1 P2 C25 -98.0(3) . .
C3 Fe1 P2 C25 -33.51(17) . .
C5 Fe1 P2 C25 -102.56(18) . .
C4 Fe1 P2 C25 -70.91(17) . .
P1 Fe1 P2 C25 153.32(14) . .
C37 Fe1 P2 C12 -54.59(16) . .
C2 Fe1 P2 C12 -138.1(2) . .
C1 Fe1 P2 C12 142.9(3) . .
C3 Fe1 P2 C12 -152.59(16) . .
C5 Fe1 P2 C12 138.36(16) . .
C4 Fe1 P2 C12 170.01(16) . .
P1 Fe1 P2 C12 34.25(12) . .
C37 Fe1 C1 C5 -166.9(2) . .
C2 Fe1 C1 C5 -116.8(3) . .
C3 Fe1 C1 C5 -79.3(2) . .
C4 Fe1 C1 C5 -36.7(2) . .
P2 Fe1 C1 C5 -6.4(4) . .
P1 Fe1 C1 C5 98.3(2) . .
C37 Fe1 C1 C2 -50.1(3) . .
C3 Fe1 C1 C2 37.5(2) . .
C5 Fe1 C1 C2 116.8(3) . .
C4 Fe1 C1 C2 80.1(2) . .
P2 Fe1 C1 C2 110.4(3) . .
P1 Fe1 C1 C2 -144.9(2) . .
C37 Fe1 C1 C6 70.7(4) . .
C2 Fe1 C1 C6 120.8(5) . .
C3 Fe1 C1 C6 158.3(4) . .
C5 Fe1 C1 C6 -122.4(5) . .
C4 Fe1 C1 C6 -159.1(4) . .
P2 Fe1 C1 C6 -128.8(4) . .
P1 Fe1 C1 C6 -24.0(4) . .
C5 C1 C2 C3 1.1(4) . .
C6 C1 C2 C3 169.8(4) . .
Fe1 C1 C2 C3 -61.7(2) . .
C5 C1 C2 C7 -172.7(3) . .
C6 C1 C2 C7 -4.0(6) . .
Fe1 C1 C2 C7 124.4(4) . .
C5 C1 C2 Fe1 62.9(2) . .
C6 C1 C2 Fe1 -128.5(4) . .
C37 Fe1 C2 C3 -105.6(2) . .
C1 Fe1 C2 C3 117.9(3) . .
C5 Fe1 C2 C3 80.0(2) . .
C4 Fe1 C2 C3 37.8(2) . .
P2 Fe1 C2 C3 -22.6(3) . .
P1 Fe1 C2 C3 167.82(17) . .
C37 Fe1 C2 C1 136.4(2) . .
C3 Fe1 C2 C1 -117.9(3) . .
C5 Fe1 C2 C1 -37.9(2) . .
C4 Fe1 C2 C1 -80.1(2) . .
P2 Fe1 C2 C1 -140.5(2) . .
P1 Fe1 C2 C1 49.9(3) . .
C37 Fe1 C2 C7 14.3(4) . .
C1 Fe1 C2 C7 -122.2(5) . .
C3 Fe1 C2 C7 119.9(5) . .
C5 Fe1 C2 C7 -160.1(4) . .
C4 Fe1 C2 C7 157.7(4) . .
P2 Fe1 C2 C7 97.3(4) . .
P1 Fe1 C2 C7 -72.3(4) . .
C1 C2 C3 C4 -2.0(4) . .
C7 C2 C3 C4 172.0(3) . .
Fe1 C2 C3 C4 -63.4(3) . .
C1 C2 C3 C8 -177.2(3) . .
C7 C2 C3 C8 -3.2(6) . .
Fe1 C2 C3 C8 121.3(4) . .
C1 C2 C3 Fe1 61.5(2) . .
C7 C2 C3 Fe1 -124.5(4) . .
C37 Fe1 C3 C2 76.8(2) . .
C1 Fe1 C3 C2 -38.2(2) . .
C5 Fe1 C3 C2 -80.9(2) . .
C4 Fe1 C3 C2 -117.1(3) . .
P2 Fe1 C3 C2 165.97(19) . .
P1 Fe1 C3 C2 -49.8(6) . .
C37 Fe1 C3 C4 -166.1(2) . .
C2 Fe1 C3 C4 117.1(3) . .
C1 Fe1 C3 C4 78.9(2) . .
C5 Fe1 C3 C4 36.2(2) . .
P2 Fe1 C3 C4 -76.9(2) . .
P1 Fe1 C3 C4 67.3(6) . .
C37 Fe1 C3 C8 -42.1(4) . .
C2 Fe1 C3 C8 -118.9(5) . .
C1 Fe1 C3 C8 -157.0(4) . .
C5 Fe1 C3 C8 160.2(4) . .
C4 Fe1 C3 C8 124.0(5) . .
P2 Fe1 C3 C8 47.1(4) . .
P1 Fe1 C3 C8 -168.6(4) . .
C2 C3 C4 C5 2.1(4) . .
C8 C3 C4 C5 177.2(4) . .
Fe1 C3 C4 C5 -59.3(3) . .
C2 C3 C4 C9 -169.3(4) . .
C8 C3 C4 C9 5.8(6) . .
Fe1 C3 C4 C9 129.3(4) . .
C2 C3 C4 Fe1 61.4(2) . .
C8 C3 C4 Fe1 -123.5(4) . .
C37 Fe1 C4 C5 139.6(2) . .
C2 Fe1 C4 C5 81.5(2) . .
C1 Fe1 C4 C5 37.4(2) . .
C3 Fe1 C4 C5 119.8(3) . .
P2 Fe1 C4 C5 -130.6(2) . .
P1 Fe1 C4 C5 -44.6(3) . .
C37 Fe1 C4 C3 19.8(3) . .
C2 Fe1 C4 C3 -38.3(2) . .
C1 Fe1 C4 C3 -82.4(3) . .
C5 Fe1 C4 C3 -119.8(3) . .
P2 Fe1 C4 C3 109.6(2) . .
P1 Fe1 C4 C3 -164.40(19) . .
C37 Fe1 C4 C9 -97.6(4) . .
C2 Fe1 C4 C9 -155.7(5) . .
C1 Fe1 C4 C9 160.2(5) . .
C3 Fe1 C4 C9 -117.4(5) . .
C5 Fe1 C4 C9 122.8(5) . .
P2 Fe1 C4 C9 -7.8(4) . .
P1 Fe1 C4 C9 78.2(5) . .
C3 C4 C5 C1 -1.4(4) . .
C9 C4 C5 C1 169.7(4) . .
Fe1 C4 C5 C1 -59.6(2) . .
C3 C4 C5 C10 -170.4(4) . .
C9 C4 C5 C10 0.7(6) . .
Fe1 C4 C5 C10 131.4(4) . .
C3 C4 C5 Fe1 58.3(3) . .
C9 C4 C5 Fe1 -130.6(4) . .
C2 C1 C5 C4 0.2(4) . .
C6 C1 C5 C4 -168.6(4) . .
Fe1 C1 C5 C4 61.3(3) . .
C2 C1 C5 C10 169.4(3) . .
C6 C1 C5 C10 0.7(6) . .
Fe1 C1 C5 C10 -129.5(4) . .
C2 C1 C5 Fe1 -61.1(2) . .
C6 C1 C5 Fe1 130.1(4) . .
C37 Fe1 C5 C4 -92.3(4) . .
C2 Fe1 C5 C4 -79.8(2) . .
C1 Fe1 C5 C4 -118.7(3) . .
C3 Fe1 C5 C4 -36.6(2) . .
P2 Fe1 C5 C4 58.3(2) . .
P1 Fe1 C5 C4 149.6(2) . .
C37 Fe1 C5 C1 26.5(4) . .
C2 Fe1 C5 C1 38.9(2) . .
C3 Fe1 C5 C1 82.1(2) . .
C4 Fe1 C5 C1 118.7(3) . .
P2 Fe1 C5 C1 177.02(19) . .
P1 Fe1 C5 C1 -91.7(2) . .
C37 Fe1 C5 C10 144.5(4) . .
C2 Fe1 C5 C10 156.9(5) . .
C1 Fe1 C5 C10 118.1(5) . .
C3 Fe1 C5 C10 -159.9(5) . .
C4 Fe1 C5 C10 -123.2(5) . .
P2 Fe1 C5 C10 -64.9(5) . .
P1 Fe1 C5 C10 26.4(5) . .
C13 P1 C11 C12 -149.5(3) . .
C19 P1 C11 C12 104.6(3) . .
Fe1 P1 C11 C12 -19.9(3) . .
P1 C11 C12 P2 47.5(3) . .
C31 P2 C12 C11 73.3(3) . .
C25 P2 C12 C11 -178.2(2) . .
Fe1 P2 C12 C11 -55.2(2) . .
C19 P1 C13 C14 149.9(3) . .
C11 P1 C13 C14 41.1(4) . .
Fe1 P1 C13 C14 -80.9(3) . .
C19 P1 C13 C18 -34.5(3) . .
C11 P1 C13 C18 -143.3(3) . .
Fe1 P1 C13 C18 94.7(3) . .
C18 C13 C14 C15 -0.9(6) . .
P1 C13 C14 C15 174.6(3) . .
C13 C14 C15 C16 0.0(6) . .
C14 C15 C16 C17 0.4(7) . .
C15 C16 C17 C18 0.1(7) . .
C16 C17 C18 C13 -1.0(7) . .
C14 C13 C18 C17 1.5(6) . .
P1 C13 C18 C17 -174.2(3) . .
C13 P1 C19 C24 112.4(3) . .
C11 P1 C19 C24 -138.8(3) . .
Fe1 P1 C19 C24 -19.5(3) . .
C13 P1 C19 C20 -64.5(3) . .
C11 P1 C19 C20 44.3(3) . .
Fe1 P1 C19 C20 163.6(3) . .
C24 C19 C20 C21 1.2(6) . .
P1 C19 C20 C21 178.2(3) . .
C19 C20 C21 C22 -0.9(6) . .
C20 C21 C22 C23 -0.1(7) . .
C21 C22 C23 C24 0.8(7) . .
C22 C23 C24 C19 -0.5(6) . .
C20 C19 C24 C23 -0.4(6) . .
P1 C19 C24 C23 -177.4(3) . .
C31 P2 C25 C26 161.2(3) . .
C12 P2 C25 C26 55.5(4) . .
Fe1 P2 C25 C26 -61.0(3) . .
C31 P2 C25 C30 -25.3(4) . .
C12 P2 C25 C30 -131.0(3) . .
Fe1 P2 C25 C30 112.5(3) . .
C30 C25 C26 C27 -1.3(6) . .
P2 C25 C26 C27 172.4(3) . .
C25 C26 C27 C28 0.7(7) . .
C26 C27 C28 C29 0.1(7) . .
C27 C28 C29 C30 -0.2(8) . .
C28 C29 C30 C25 -0.4(8) . .
C26 C25 C30 C29 1.1(6) . .
P2 C25 C30 C29 -172.5(4) . .
C25 P2 C31 C36 132.3(3) . .
C12 P2 C31 C36 -115.3(3) . .
Fe1 P2 C31 C36 -0.7(4) . .
C25 P2 C31 C32 -52.3(4) . .
C12 P2 C31 C32 60.1(4) . .
Fe1 P2 C31 C32 174.7(3) . .
C36 C31 C32 C33 -1.3(7) . .
P2 C31 C32 C33 -176.9(4) . .
C31 C32 C33 C34 0.4(8) . .
C32 C33 C34 C35 0.3(9) . .
C33 C34 C35 C36 -0.1(8) . .
C34 C35 C36 C31 -0.9(7) . .
C32 C31 C36 C35 1.6(6) . .
P2 C31 C36 C35 177.0(3) . .
N44 C39 C40 C41 -0.3(7) . .
C38 C39 C40 C41 179.3(4) . .
C39 C40 C41 C42 -1.3(8) . .
C40 C41 C42 C43 1.9(8) . .
C41 C42 C43 N44 -0.9(7) . .
C41 C42 C43 C43 178.6(5) . 2_465
C42 C43 N44 C39 -0.6(6) . .
C43 C43 N44 C39 179.9(4) 2_465 .
C40 C39 N44 C43 1.2(5) . .
C38 C39 N44 C43 -178.4(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.170 477 81 ' '
