#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303556.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_4303556
loop_
_publ_author_name
'Frédéric Paul'
'Arnaud Bondon'
'Grégory da Costa'
'Floriane Malvolti'
'Sourisak Sinbandhit'
'Olivier Cador'
'Karine Costuas'
'Loic Toupet'
'Marie-Laure Boillot'
_publ_section_title
;
Topological Dependence of the Magnetic Exchange Coupling in
Arylethynyl-Bridged Organometallic Diradicals Containing
[(η2-dppe)(η5-C5Me5)FeIII]+ Fragments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10608
_journal_page_last               10624
_journal_paper_doi               10.1021/ic9011026
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C83 H84 Cl2 F12 Fe2 P6'
_chemical_formula_weight         1677.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 92.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9884(3)
_cell_length_b                   19.6249(5)
_cell_length_c                   29.3740(8)
_cell_measurement_temperature    100(1)
_cell_volume                     7482.1(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60939
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         19371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                12671
_reflns_number_total             19371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011026_si_002_1.cif
_cod_data_source_block           fe2phdc_100K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303556
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
C101 C 0.4866(15) -0.0357(7) 0.5155(4) 0.131(7) Uani 0.50 1 d P . .
Cl1 Cl 0.4006(2) -0.02250(14) 0.48439(9) 0.1981(16) Uani 1 1 d . . .
P3 P -0.60172(6) 0.08035(4) 0.33489(3) 0.02832(17) Uani 1 1 d . . .
F1 F -0.49095(15) 0.07376(12) 0.31432(8) 0.0594(6) Uani 1 1 d . . .
F2 F -0.60585(17) 0.15945(9) 0.32278(8) 0.0541(6) Uani 1 1 d . . .
F3 F -0.71297(15) 0.08641(11) 0.35559(8) 0.0548(6) Uani 1 1 d . . .
F4 F -0.59663(15) 0.00120(9) 0.34751(7) 0.0472(5) Uani 1 1 d . . .
F5 F -0.65469(17) 0.06154(11) 0.28674(7) 0.0577(6) Uani 1 1 d . . .
F6 F -0.54826(16) 0.09858(9) 0.38329(7) 0.0482(5) Uani 1 1 d . . .
P4 P -0.16251(6) 0.48390(4) 0.62189(3) 0.02999(17) Uani 1 1 d . . .
F7 F -0.1334(2) 0.46674(15) 0.57136(8) 0.0857(9) Uani 1 1 d . . .
F8 F -0.17684(17) 0.56193(10) 0.60933(9) 0.0619(6) Uani 1 1 d . . .
F9 F -0.1934(2) 0.49904(12) 0.67277(7) 0.0685(7) Uani 1 1 d . . .
F10 F -0.14909(14) 0.40500(9) 0.63564(6) 0.0414(4) Uani 1 1 d . . .
F11 F -0.04522(17) 0.49549(13) 0.63538(11) 0.0832(9) Uani 1 1 d . . .
F12 F -0.27928(14) 0.47128(10) 0.60821(8) 0.0548(6) Uani 1 1 d . . .
Fe1 Fe -0.20215(3) 0.343862(17) 0.397074(12) 0.01681(9) Uani 1 1 d . . .
P1 P -0.32548(5) 0.29949(3) 0.35097(2) 0.01768(14) Uani 1 1 d . . .
P2 P -0.20961(5) 0.24113(3) 0.43164(2) 0.01950(14) Uani 1 1 d . . .
C1 C -0.0420(2) 0.34920(12) 0.37625(9) 0.0206(5) Uani 1 1 d . . .
C2 C -0.1047(2) 0.38700(13) 0.34500(9) 0.0212(5) Uani 1 1 d . . .
C3 C -0.1569(2) 0.43875(13) 0.36944(9) 0.0221(5) Uani 1 1 d . . .
C4 C -0.12224(19) 0.43452(13) 0.41597(9) 0.0214(5) Uani 1 1 d . . .
C5 C -0.05281(19) 0.37857(13) 0.42039(9) 0.0215(5) Uani 1 1 d . . .
C6 C 0.0380(2) 0.29842(14) 0.36395(10) 0.0283(6) Uani 1 1 d . . .
H6A H 0.0697 0.2797 0.3912 0.042 Uiso 1 1 calc R . .
H6B H 0.0894 0.3204 0.3465 0.042 Uiso 1 1 calc R . .
H6C H 0.0063 0.2625 0.3462 0.042 Uiso 1 1 calc R . .
C7 C -0.1030(2) 0.38258(15) 0.29406(9) 0.0311(6) Uani 1 1 d . . .
H7A H -0.1528 0.4136 0.2808 0.047 Uiso 1 1 calc R . .
H7B H -0.1195 0.3370 0.2845 0.047 Uiso 1 1 calc R . .
H7C H -0.0356 0.3944 0.2843 0.047 Uiso 1 1 calc R . .
C8 C -0.2279(2) 0.49220(14) 0.35041(11) 0.0315(7) Uani 1 1 d . . .
H8A H -0.2518 0.5200 0.3747 0.047 Uiso 1 1 calc R . .
H8B H -0.2857 0.4709 0.3349 0.047 Uiso 1 1 calc R . .
H8C H -0.1919 0.5201 0.3294 0.047 Uiso 1 1 calc R . .
C9 C -0.1424(2) 0.48588(14) 0.45206(10) 0.0292(6) Uani 1 1 d . . .
H9A H -0.1927 0.5181 0.4407 0.044 Uiso 1 1 calc R . .
H9B H -0.0796 0.5093 0.4603 0.044 Uiso 1 1 calc R . .
H9C H -0.1679 0.4632 0.4783 0.044 Uiso 1 1 calc R . .
C10 C 0.0133(2) 0.36462(15) 0.46223(10) 0.0283(6) Uani 1 1 d . . .
H10A H -0.0105 0.3913 0.4871 0.043 Uiso 1 1 calc R . .
H10B H 0.0834 0.3765 0.4566 0.043 Uiso 1 1 calc R . .
H10C H 0.0094 0.3171 0.4698 0.043 Uiso 1 1 calc R . .
C11 C -0.3991(2) 0.24203(13) 0.38667(9) 0.0222(5) Uani 1 1 d . . .
H11A H -0.4330 0.2674 0.4102 0.027 Uiso 1 1 calc R . .
H11B H -0.4509 0.2178 0.3684 0.027 Uiso 1 1 calc R . .
C12 C -0.3206(2) 0.19222(13) 0.40794(9) 0.0243(6) Uani 1 1 d . . .
H12A H -0.2979 0.1606 0.3850 0.029 Uiso 1 1 calc R . .
H12B H -0.3519 0.1663 0.4319 0.029 Uiso 1 1 calc R . .
C13 C -0.29355(19) 0.24149(12) 0.30484(9) 0.0198(5) Uani 1 1 d . . .
C14 C -0.1929(2) 0.21951(12) 0.29966(9) 0.0208(5) Uani 1 1 d . . .
H14 H -0.1400 0.2378 0.3180 0.025 Uiso 1 1 calc R . .
C15 C -0.1706(2) 0.17073(13) 0.26746(10) 0.0262(6) Uani 1 1 d . . .
H15 H -0.1030 0.1560 0.2647 0.031 Uiso 1 1 calc R . .
C16 C -0.2480(2) 0.14393(14) 0.23946(10) 0.0309(6) Uani 1 1 d . . .
H16 H -0.2326 0.1120 0.2174 0.037 Uiso 1 1 calc R . .
C17 C -0.3488(2) 0.16487(15) 0.24443(10) 0.0328(7) Uani 1 1 d . . .
H17 H -0.4012 0.1465 0.2258 0.039 Uiso 1 1 calc R . .
C18 C -0.3724(2) 0.21325(13) 0.27711(9) 0.0255(6) Uani 1 1 d . . .
H18 H -0.4403 0.2267 0.2805 0.031 Uiso 1 1 calc R . .
C19 C -0.42008(19) 0.35591(12) 0.32365(9) 0.0201(5) Uani 1 1 d . . .
C20 C -0.4007(2) 0.38490(13) 0.28142(10) 0.0255(6) Uani 1 1 d . . .
H20 H -0.3403 0.3740 0.2670 0.031 Uiso 1 1 calc R . .
C21 C -0.4700(2) 0.42966(14) 0.26068(10) 0.0307(6) Uani 1 1 d . . .
H21 H -0.4560 0.4487 0.2326 0.037 Uiso 1 1 calc R . .
C22 C -0.5601(2) 0.44606(14) 0.28171(11) 0.0322(7) Uani 1 1 d . . .
H22 H -0.6066 0.4764 0.2680 0.039 Uiso 1 1 calc R . .
C23 C -0.5808(2) 0.41709(15) 0.32336(11) 0.0337(7) Uani 1 1 d . . .
H23 H -0.6421 0.4273 0.3373 0.040 Uiso 1 1 calc R . .
C24 C -0.5107(2) 0.37288(14) 0.34449(10) 0.0271(6) Uani 1 1 d . . .
H24 H -0.5245 0.3545 0.3728 0.032 Uiso 1 1 calc R . .
C25 C -0.2331(2) 0.24295(13) 0.49251(9) 0.0224(5) Uani 1 1 d . . .
C26 C -0.2552(2) 0.18200(15) 0.51465(10) 0.0316(7) Uani 1 1 d . . .
H26 H -0.2549 0.1412 0.4985 0.038 Uiso 1 1 calc R . .
C27 C -0.2779(3) 0.18167(17) 0.56067(11) 0.0377(7) Uani 1 1 d . . .
H27 H -0.2928 0.1410 0.5753 0.045 Uiso 1 1 calc R . .
C28 C -0.2778(2) 0.24259(18) 0.58434(11) 0.0392(8) Uani 1 1 d . . .
H28 H -0.2942 0.2428 0.6149 0.047 Uiso 1 1 calc R . .
C29 C -0.2538(2) 0.30245(17) 0.56347(10) 0.0342(7) Uani 1 1 d . . .
H29 H -0.2528 0.3429 0.5799 0.041 Uiso 1 1 calc R . .
C30 C -0.2308(2) 0.30283(15) 0.51744(9) 0.0279(6) Uani 1 1 d . . .
H30 H -0.2139 0.3436 0.5034 0.034 Uiso 1 1 calc R . .
C31 C -0.0984(2) 0.18484(12) 0.42862(9) 0.0217(5) Uani 1 1 d . . .
C32 C -0.0185(2) 0.19164(13) 0.46144(9) 0.0247(6) Uani 1 1 d . . .
H32 H -0.0275 0.2192 0.4867 0.030 Uiso 1 1 calc R . .
C33 C 0.0742(2) 0.15775(14) 0.45669(10) 0.0290(6) Uani 1 1 d . . .
H33 H 0.1276 0.1636 0.4783 0.035 Uiso 1 1 calc R . .
C34 C 0.0873(2) 0.11521(14) 0.41964(10) 0.0309(7) Uani 1 1 d . . .
H34 H 0.1497 0.0929 0.4162 0.037 Uiso 1 1 calc R . .
C35 C 0.0072(2) 0.10614(14) 0.38780(10) 0.0287(6) Uani 1 1 d . . .
H35 H 0.0154 0.0766 0.3634 0.034 Uiso 1 1 calc R . .
C36 C -0.0856(2) 0.14093(13) 0.39202(9) 0.0251(6) Uani 1 1 d . . .
H36 H -0.1390 0.1348 0.3704 0.030 Uiso 1 1 calc R . .
C37 C -0.3125(2) 0.38017(13) 0.42780(9) 0.0202(5) Uani 1 1 d . . .
C38 C -0.3763(2) 0.41262(13) 0.44823(9) 0.0224(5) Uani 1 1 d . . .
C39 C -0.4396(2) 0.45576(13) 0.47434(9) 0.0211(5) Uani 1 1 d . . .
C40 C -0.3945(2) 0.49838(15) 0.50788(10) 0.0290(6) Uani 1 1 d . . .
H40 H -0.3235 0.4973 0.5133 0.035 Uiso 1 1 calc R . .
C41 C -0.5464(2) 0.45839(15) 0.46725(10) 0.0279(6) Uani 1 1 d . . .
H41 H -0.5781 0.4304 0.4453 0.034 Uiso 1 1 calc R . .
Fe2 Fe 0.22784(3) 0.165637(17) 0.637770(13) 0.01876(9) Uani 1 1 d . . .
P51 P 0.25302(5) 0.25689(3) 0.59159(2) 0.01906(14) Uani 1 1 d . . .
P52 P 0.08240(5) 0.22150(3) 0.65531(2) 0.01867(14) Uani 1 1 d . . .
C51 C 0.3343(2) 0.16836(13) 0.69623(9) 0.0233(6) Uani 1 1 d . . .
C52 C 0.3887(2) 0.15031(14) 0.65628(10) 0.0266(6) Uani 1 1 d . . .
C53 C 0.3471(2) 0.08898(14) 0.63818(10) 0.0301(6) Uani 1 1 d . . .
C54 C 0.2673(2) 0.06777(13) 0.66647(10) 0.0301(7) Uani 1 1 d . . .
C55 C 0.2576(2) 0.11634(14) 0.70249(10) 0.0277(6) Uani 1 1 d . . .
C56 C 0.3682(2) 0.22088(14) 0.73037(10) 0.0300(6) Uani 1 1 d . . .
H56A H 0.3194 0.2231 0.7541 0.045 Uiso 1 1 calc R . .
H56B H 0.3722 0.2645 0.7157 0.045 Uiso 1 1 calc R . .
H56C H 0.4347 0.2088 0.7433 0.045 Uiso 1 1 calc R . .
C57 C 0.4851(2) 0.18394(18) 0.64092(12) 0.0387(8) Uani 1 1 d . . .
H57A H 0.5059 0.1632 0.6131 0.058 Uiso 1 1 calc R . .
H57B H 0.5388 0.1786 0.6640 0.058 Uiso 1 1 calc R . .
H57C H 0.4723 0.2316 0.6358 0.058 Uiso 1 1 calc R . .
C58 C 0.3865(3) 0.04802(18) 0.59973(12) 0.0462(9) Uani 1 1 d . . .
H58A H 0.4403 0.0728 0.5855 0.069 Uiso 1 1 calc R . .
H58B H 0.3313 0.0395 0.5778 0.069 Uiso 1 1 calc R . .
H58C H 0.4132 0.0055 0.6112 0.069 Uiso 1 1 calc R . .
C59 C 0.2116(3) 0.00138(15) 0.66209(13) 0.0461(9) Uani 1 1 d . . .
H59A H 0.1610 -0.0015 0.6850 0.069 Uiso 1 1 calc R . .
H59B H 0.2598 -0.0354 0.6660 0.069 Uiso 1 1 calc R . .
H59C H 0.1781 -0.0016 0.6325 0.069 Uiso 1 1 calc R . .
C60 C 0.1927(2) 0.10504(17) 0.74289(11) 0.0372(7) Uani 1 1 d . . .
H60A H 0.1479 0.0668 0.7372 0.056 Uiso 1 1 calc R . .
H60B H 0.1521 0.1450 0.7481 0.056 Uiso 1 1 calc R . .
H60C H 0.2364 0.0961 0.7693 0.056 Uiso 1 1 calc R . .
C61 C 0.13195(19) 0.30698(13) 0.58631(9) 0.0224(5) Uani 1 1 d . . .
H61A H 0.1388 0.3481 0.6045 0.027 Uiso 1 1 calc R . .
H61B H 0.1193 0.3202 0.5548 0.027 Uiso 1 1 calc R . .
C62 C 0.04135(19) 0.26509(13) 0.60242(9) 0.0210(5) Uani 1 1 d . . .
H62A H 0.0205 0.2320 0.5794 0.025 Uiso 1 1 calc R . .
H62B H -0.0168 0.2946 0.6078 0.025 Uiso 1 1 calc R . .
C63 C 0.3488(2) 0.31973(12) 0.61029(9) 0.0214(5) Uani 1 1 d . . .
C64 C 0.3411(2) 0.34899(13) 0.65341(9) 0.0233(5) Uani 1 1 d . . .
H64 H 0.2860 0.3375 0.6712 0.028 Uiso 1 1 calc R . .
C65 C 0.4143(2) 0.39468(14) 0.66996(10) 0.0289(6) Uani 1 1 d . . .
H65 H 0.4080 0.4141 0.6986 0.035 Uiso 1 1 calc R . .
C66 C 0.4969(2) 0.41143(14) 0.64378(11) 0.0322(7) Uani 1 1 d . . .
H66 H 0.5466 0.4417 0.6551 0.039 Uiso 1 1 calc R . .
C67 C 0.5063(2) 0.38357(15) 0.60083(11) 0.0330(7) Uani 1 1 d . . .
H67 H 0.5613 0.3959 0.5832 0.040 Uiso 1 1 calc R . .
C68 C 0.4327(2) 0.33688(14) 0.58389(10) 0.0287(6) Uani 1 1 d . . .
H68 H 0.4396 0.3174 0.5553 0.034 Uiso 1 1 calc R . .
C69 C 0.2841(2) 0.24247(14) 0.53186(9) 0.0241(6) Uani 1 1 d . . .
C70 C 0.2724(2) 0.29511(15) 0.50065(10) 0.0293(6) Uani 1 1 d . . .
H70 H 0.2485 0.3372 0.5103 0.035 Uiso 1 1 calc R . .
C71 C 0.2958(2) 0.28627(17) 0.45493(10) 0.0362(7) Uani 1 1 d . . .
H71 H 0.2864 0.3218 0.4342 0.043 Uiso 1 1 calc R . .
C72 C 0.3330(3) 0.22423(18) 0.44092(11) 0.0412(8) Uani 1 1 d . . .
H72 H 0.3484 0.2177 0.4105 0.049 Uiso 1 1 calc R . .
C73 C 0.3477(3) 0.17185(18) 0.47165(12) 0.0439(8) Uani 1 1 d . . .
H73 H 0.3748 0.1307 0.4620 0.053 Uiso 1 1 calc R . .
C74 C 0.3220(2) 0.17989(16) 0.51743(11) 0.0330(7) Uani 1 1 d . . .
H74 H 0.3303 0.1439 0.5379 0.040 Uiso 1 1 calc R . .
C75 C -0.03345(19) 0.17296(13) 0.66868(9) 0.0203(5) Uani 1 1 d . . .
C76 C -0.0434(2) 0.10401(14) 0.65857(9) 0.0267(6) Uani 1 1 d . . .
H76 H 0.0125 0.0797 0.6481 0.032 Uiso 1 1 calc R . .
C77 C -0.1375(2) 0.07137(14) 0.66422(10) 0.0292(6) Uani 1 1 d . . .
H77 H -0.1442 0.0254 0.6571 0.035 Uiso 1 1 calc R . .
C78 C -0.2202(2) 0.10633(14) 0.68024(9) 0.0279(6) Uani 1 1 d . . .
H78 H -0.2825 0.0841 0.6841 0.033 Uiso 1 1 calc R . .
C79 C -0.2103(2) 0.17537(15) 0.69072(9) 0.0281(6) Uani 1 1 d . . .
H79 H -0.2661 0.1992 0.7017 0.034 Uiso 1 1 calc R . .
C80 C -0.1176(2) 0.20854(14) 0.68481(9) 0.0251(6) Uani 1 1 d . . .
H80 H -0.1115 0.2547 0.6916 0.030 Uiso 1 1 calc R . .
C81 C 0.0849(2) 0.29031(13) 0.69796(9) 0.0230(5) Uani 1 1 d . . .
C82 C 0.1221(2) 0.27661(16) 0.74229(11) 0.0332(7) Uani 1 1 d . . .
H82 H 0.1403 0.2323 0.7503 0.040 Uiso 1 1 calc R . .
C83 C 0.1324(3) 0.32829(18) 0.77448(12) 0.0419(8) Uani 1 1 d . . .
H83 H 0.1571 0.3185 0.8039 0.050 Uiso 1 1 calc R . .
C84 C 0.1057(2) 0.39415(17) 0.76260(11) 0.0384(8) Uani 1 1 d . . .
H84 H 0.1162 0.4293 0.7835 0.046 Uiso 1 1 calc R . .
C85 C 0.0639(2) 0.40786(15) 0.72026(11) 0.0361(7) Uani 1 1 d . . .
H85 H 0.0418 0.4518 0.7131 0.043 Uiso 1 1 calc R . .
C86 C 0.0543(2) 0.35606(14) 0.68771(10) 0.0305(6) Uani 1 1 d . . .
H86 H 0.0270 0.3660 0.6588 0.037 Uiso 1 1 calc R . .
C87 C 0.1511(2) 0.12172(13) 0.59142(9) 0.0217(5) Uani 1 1 d . . .
C88 C 0.1057(2) 0.08485(13) 0.56412(9) 0.0230(5) Uani 1 1 d . . .
C89 C 0.0518(2) 0.04158(13) 0.53244(9) 0.0226(5) Uani 1 1 d . . .
C90 C 0.1034(2) -0.01178(13) 0.51098(9) 0.0243(6) Uani 1 1 d . . .
H90 H 0.1726 -0.0199 0.5184 0.029 Uiso 1 1 calc R . .
C91 C -0.0526(2) 0.05217(13) 0.52096(10) 0.0247(6) Uani 1 1 d . . .
H91 H -0.0882 0.0869 0.5351 0.030 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Cl1 C101 C101 71.6(8) . 3_656 ?
Cl1 C101 Cl1 119.0(8) . 3_656 ?
C101 C101 Cl1 47.4(10) 3_656 3_656 ?
C101 Cl1 C101 61.0(8) . 3_656 ?
F1 P3 F5 90.61(13) . . ?
F1 P3 F3 179.61(13) . . ?
F5 P3 F3 89.34(12) . . ?
F1 P3 F2 91.02(12) . . ?
F5 P3 F2 91.02(12) . . ?
F3 P3 F2 89.37(12) . . ?
F1 P3 F4 88.79(12) . . ?
F5 P3 F4 89.63(11) . . ?
F3 P3 F4 90.82(12) . . ?
F2 P3 F4 179.32(13) . . ?
F1 P3 F6 89.26(12) . . ?
F5 P3 F6 179.52(12) . . ?
F3 P3 F6 90.79(12) . . ?
F2 P3 F6 89.44(11) . . ?
F4 P3 F6 89.91(11) . . ?
F12 P4 F11 179.20(15) . . ?
F12 P4 F7 89.37(15) . . ?
F11 P4 F7 90.22(17) . . ?
F12 P4 F8 89.37(11) . . ?
F11 P4 F8 91.32(12) . . ?
F7 P4 F8 91.00(14) . . ?
F12 P4 F9 89.68(14) . . ?
F11 P4 F9 90.71(16) . . ?
F7 P4 F9 178.32(16) . . ?
F8 P4 F9 90.37(13) . . ?
F12 P4 F10 90.40(11) . . ?
F11 P4 F10 88.92(11) . . ?
F7 P4 F10 90.19(13) . . ?
F8 P4 F10 178.79(13) . . ?
F9 P4 F10 88.43(11) . . ?
C37 Fe1 C3 94.51(10) . . ?
C37 Fe1 C4 86.01(10) . . ?
C3 Fe1 C4 39.23(10) . . ?
C37 Fe1 C5 115.28(11) . . ?
C3 Fe1 C5 65.39(10) . . ?
C4 Fe1 C5 38.98(10) . . ?
C37 Fe1 C2 131.67(11) . . ?
C3 Fe1 C2 38.65(10) . . ?
C4 Fe1 C2 64.49(10) . . ?
C5 Fe1 C2 63.96(10) . . ?
C37 Fe1 C1 150.66(10) . . ?
C3 Fe1 C1 64.69(10) . . ?
C4 Fe1 C1 64.74(9) . . ?
C5 Fe1 C1 38.51(10) . . ?
C2 Fe1 C1 37.64(10) . . ?
C37 Fe1 P1 84.01(8) . . ?
C3 Fe1 P1 108.20(8) . . ?
C4 Fe1 P1 144.80(8) . . ?
C5 Fe1 P1 159.50(7) . . ?
C2 Fe1 P1 98.45(7) . . ?
C1 Fe1 P1 121.02(7) . . ?
C37 Fe1 P2 94.40(8) . . ?
C3 Fe1 P2 166.15(8) . . ?
C4 Fe1 P2 131.19(8) . . ?
C5 Fe1 P2 101.15(7) . . ?
C2 Fe1 P2 133.91(7) . . ?
C1 Fe1 P2 103.00(7) . . ?
P1 Fe1 P2 83.28(3) . . ?
C19 P1 C13 102.72(12) . . ?
C19 P1 C11 105.60(12) . . ?
C13 P1 C11 100.28(12) . . ?
C19 P1 Fe1 119.16(8) . . ?
C13 P1 Fe1 120.94(8) . . ?
C11 P1 Fe1 105.67(9) . . ?
C31 P2 C25 102.79(12) . . ?
C31 P2 C12 106.00(12) . . ?
C25 P2 C12 102.87(13) . . ?
C31 P2 Fe1 118.10(9) . . ?
C25 P2 Fe1 115.71(9) . . ?
C12 P2 Fe1 109.89(9) . . ?
C2 C1 C5 107.7(2) . . ?
C2 C1 C6 125.6(2) . . ?
C5 C1 C6 125.5(2) . . ?
C2 C1 Fe1 71.14(15) . . ?
C5 C1 Fe1 68.92(14) . . ?
C6 C1 Fe1 135.35(18) . . ?
C1 C2 C3 108.6(2) . . ?
C1 C2 C7 126.0(2) . . ?
C3 C2 C7 124.6(2) . . ?
C1 C2 Fe1 71.21(14) . . ?
C3 C2 Fe1 68.09(14) . . ?
C7 C2 Fe1 134.80(18) . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 C8 124.7(2) . . ?
C2 C3 C8 127.6(3) . . ?
C4 C3 Fe1 70.39(14) . . ?
C2 C3 Fe1 73.26(14) . . ?
C8 C3 Fe1 125.75(19) . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 C9 125.7(2) . . ?
C3 C4 C9 125.7(2) . . ?
C5 C4 Fe1 71.29(14) . . ?
C3 C4 Fe1 70.37(14) . . ?
C9 C4 Fe1 130.86(18) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C10 123.9(2) . . ?
C1 C5 C10 126.7(2) . . ?
C4 C5 Fe1 69.73(14) . . ?
C1 C5 Fe1 72.57(15) . . ?
C10 C5 Fe1 133.48(19) . . ?
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 105.86(18) . . ?
C12 C11 H11A 110.6 . . ?
P1 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
P1 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C11 C12 P2 108.72(18) . . ?
C11 C12 H12A 109.9 . . ?
P2 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
P2 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C18 119.0(2) . . ?
C14 C13 P1 120.96(19) . . ?
C18 C13 P1 119.8(2) . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 118.6(2) . . ?
C24 C19 P1 121.4(2) . . ?
C20 C19 P1 119.9(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.4(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 P2 122.3(2) . . ?
C26 C25 P2 119.0(2) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 P2 122.0(2) . . ?
C32 C31 P2 118.6(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 Fe1 170.5(2) . . ?
C37 C38 C39 172.4(3) . . ?
C41 C39 C40 118.0(2) . . ?
C41 C39 C38 122.1(2) . . ?
C40 C39 C38 119.9(2) . . ?
C41 C40 C39 121.0(3) 3_466 . ?
C41 C40 H40 119.5 3_466 . ?
C39 C40 H40 119.5 . . ?
C40 C41 C39 121.0(3) 3_466 . ?
C40 C41 H41 119.5 3_466 . ?
C39 C41 H41 119.5 . . ?
C87 Fe2 C54 89.22(11) . . ?
C87 Fe2 C55 120.61(11) . . ?
C54 Fe2 C55 38.87(11) . . ?
C87 Fe2 C53 92.62(11) . . ?
C54 Fe2 C53 38.34(12) . . ?
C55 Fe2 C53 64.99(11) . . ?
C87 Fe2 C52 127.15(11) . . ?
C54 Fe2 C52 64.11(11) . . ?
C55 Fe2 C52 64.88(11) . . ?
C53 Fe2 C52 38.24(11) . . ?
C87 Fe2 C51 153.81(10) . . ?
C54 Fe2 C51 64.89(10) . . ?
C55 Fe2 C51 39.01(10) . . ?
C53 Fe2 C51 64.92(11) . . ?
C52 Fe2 C51 38.82(11) . . ?
C87 Fe2 P52 87.83(8) . . ?
C54 Fe2 P52 122.16(9) . . ?
C55 Fe2 P52 98.09(8) . . ?
C53 Fe2 P52 160.44(9) . . ?
C52 Fe2 P52 144.98(8) . . ?
C51 Fe2 P52 108.76(8) . . ?
C87 Fe2 P51 90.76(8) . . ?
C54 Fe2 P51 153.88(9) . . ?
C55 Fe2 P51 148.57(8) . . ?
C53 Fe2 P51 115.61(9) . . ?
C52 Fe2 P51 95.76(8) . . ?
C51 Fe2 P51 110.57(7) . . ?
P52 Fe2 P51 83.93(3) . . ?
C63 P51 C69 102.73(12) . . ?
C63 P51 C61 103.50(12) . . ?
C69 P51 C61 102.57(12) . . ?
C63 P51 Fe2 117.67(9) . . ?
C69 P51 Fe2 119.30(9) . . ?
C61 P51 Fe2 109.03(9) . . ?
C62 P52 C75 102.04(11) . . ?
C62 P52 C81 103.37(12) . . ?
C75 P52 C81 103.21(12) . . ?
C62 P52 Fe2 104.60(9) . . ?
C75 P52 Fe2 119.72(9) . . ?
C81 P52 Fe2 121.15(9) . . ?
C52 C51 C55 107.0(2) . . ?
C52 C51 C56 125.2(2) . . ?
C55 C51 C56 126.2(3) . . ?
C52 C51 Fe2 70.43(15) . . ?
C55 C51 Fe2 70.15(15) . . ?
C56 C51 Fe2 135.53(18) . . ?
C53 C52 C51 108.9(3) . . ?
C53 C52 C57 125.0(3) . . ?
C51 C52 C57 125.4(3) . . ?
C53 C52 Fe2 70.82(15) . . ?
C51 C52 Fe2 70.75(15) . . ?
C57 C52 Fe2 132.3(2) . . ?
C52 C53 C54 107.9(3) . . ?
C52 C53 C58 127.3(3) . . ?
C54 C53 C58 124.4(3) . . ?
C52 C53 Fe2 70.94(15) . . ?
C54 C53 Fe2 70.56(16) . . ?
C58 C53 Fe2 129.6(2) . . ?
C53 C54 C55 108.9(2) . . ?
C53 C54 C59 124.7(3) . . ?
C55 C54 C59 126.1(3) . . ?
C53 C54 Fe2 71.10(15) . . ?
C55 C54 Fe2 70.70(15) . . ?
C59 C54 Fe2 129.6(2) . . ?
C54 C55 C51 107.3(3) . . ?
C54 C55 C60 123.6(3) . . ?
C51 C55 C60 128.1(3) . . ?
C54 C55 Fe2 70.43(15) . . ?
C51 C55 Fe2 70.84(15) . . ?
C60 C55 Fe2 132.6(2) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 P51 110.47(17) . . ?
C62 C61 H61A 109.6 . . ?
P51 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
P51 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 P52 108.11(17) . . ?
C61 C62 H62A 110.1 . . ?
P52 C62 H62A 110.1 . . ?
C61 C62 H62B 110.1 . . ?
P52 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C64 C63 C68 119.0(2) . . ?
C64 C63 P51 118.7(2) . . ?
C68 C63 P51 122.1(2) . . ?
C65 C64 C63 120.9(3) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 119.8(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 120.6(3) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C63 C68 H68 120.2 . . ?
C70 C69 C74 119.1(3) . . ?
C70 C69 P51 119.6(2) . . ?
C74 C69 P51 121.2(2) . . ?
C69 C70 C71 121.4(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C72 C71 C70 119.2(3) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.8(3) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C69 C74 C73 119.2(3) . . ?
C69 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C76 C75 C80 119.5(2) . . ?
C76 C75 P52 122.0(2) . . ?
C80 C75 P52 118.15(19) . . ?
C75 C76 C77 119.7(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 120.8(3) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C77 C78 C79 119.6(3) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C80 C79 C78 120.1(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C75 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C75 C80 H80 119.9 . . ?
C86 C81 C82 118.0(3) . . ?
C86 C81 P52 122.7(2) . . ?
C82 C81 P52 119.3(2) . . ?
C83 C82 C81 121.0(3) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C84 C83 C82 119.7(3) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.1(3) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C81 C86 C85 120.9(3) . . ?
C81 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C88 C87 Fe2 171.0(2) . . ?
C87 C88 C89 179.5(3) . . ?
C91 C89 C90 118.5(2) . . ?
C91 C89 C88 121.1(2) . . ?
C90 C89 C88 120.4(2) . . ?
C91 C90 C89 120.6(2) 3_556 . ?
C91 C90 H90 119.7 3_556 . ?
C89 C90 H90 119.7 . . ?
C90 C91 C89 120.9(3) 3_556 . ?
C90 C91 H91 119.6 3_556 . ?
C89 C91 H91 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C101 Cl1 1.439(14) . ?
C101 C101 1.71(3) 3_656 ?
C101 Cl1 1.86(2) 3_656 ?
Cl1 C101 1.86(2) 3_656 ?
P3 F1 1.587(2) . ?
P3 F5 1.593(2) . ?
P3 F3 1.593(2) . ?
P3 F2 1.593(2) . ?
P3 F4 1.5977(19) . ?
P3 F6 1.599(2) . ?
P4 F12 1.574(2) . ?
P4 F11 1.576(2) . ?
P4 F7 1.582(2) . ?
P4 F8 1.585(2) . ?
P4 F9 1.590(2) . ?
P4 F10 1.6081(19) . ?
Fe1 C37 1.864(3) . ?
Fe1 C3 2.123(2) . ?
Fe1 C4 2.123(2) . ?
Fe1 C5 2.144(3) . ?
Fe1 C2 2.191(3) . ?
Fe1 C1 2.192(3) . ?
Fe1 P1 2.2352(7) . ?
Fe1 P2 2.2611(7) . ?
P1 C19 1.818(3) . ?
P1 C13 1.829(3) . ?
P1 C11 1.833(3) . ?
P2 C31 1.824(3) . ?
P2 C25 1.825(3) . ?
P2 C12 1.846(3) . ?
C1 C2 1.414(4) . ?
C1 C5 1.431(4) . ?
C1 C6 1.494(4) . ?
C2 C3 1.429(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.426(4) . ?
C3 C8 1.491(4) . ?
C4 C5 1.424(4) . ?
C4 C9 1.493(4) . ?
C5 C10 1.498(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.529(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.390(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.387(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.384(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.394(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.392(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.221(4) . ?
C38 C39 1.424(4) . ?
C39 C41 1.397(4) . ?
C39 C40 1.404(4) . ?
C40 C41 1.373(4) 3_466 ?
C40 H40 0.9300 . ?
C41 C40 1.373(4) 3_466 ?
C41 H41 0.9300 . ?
Fe2 C87 1.868(3) . ?
Fe2 C54 2.152(3) . ?
Fe2 C55 2.155(3) . ?
Fe2 C53 2.159(3) . ?
Fe2 C52 2.160(3) . ?
Fe2 C51 2.164(3) . ?
Fe2 P52 2.2603(8) . ?
Fe2 P51 2.2776(7) . ?
P51 C63 1.822(3) . ?
P51 C69 1.837(3) . ?
P51 C61 1.856(3) . ?
P52 C62 1.835(3) . ?
P52 C75 1.836(3) . ?
P52 C81 1.842(3) . ?
C51 C52 1.437(4) . ?
C51 C55 1.442(4) . ?
C51 C56 1.493(4) . ?
C52 C53 1.415(4) . ?
C52 C57 1.500(4) . ?
C53 C54 1.415(4) . ?
C53 C58 1.492(4) . ?
C54 C55 1.433(4) . ?
C54 C59 1.494(4) . ?
C55 C60 1.498(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.525(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.398(4) . ?
C63 C68 1.402(4) . ?
C64 C65 1.382(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.383(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.385(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.401(4) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.386(4) . ?
C69 C74 1.395(4) . ?
C70 C71 1.399(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.379(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.406(4) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.390(4) . ?
C75 C80 1.395(4) . ?
C76 C77 1.395(4) . ?
C76 H76 0.9300 . ?
C77 C78 1.373(4) . ?
C77 H77 0.9300 . ?
C78 C79 1.394(4) . ?
C78 H78 0.9300 . ?
C79 C80 1.386(4) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.380(4) . ?
C81 C82 1.398(4) . ?
C82 C83 1.390(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.380(5) . ?
C83 H83 0.9300 . ?
C84 C85 1.365(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.398(4) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.217(4) . ?
C88 C89 1.424(3) . ?
C89 C91 1.400(4) . ?
C89 C90 1.406(4) . ?
C90 C91 1.378(4) 3_556 ?
C90 H90 0.9300 . ?
C91 C90 1.377(4) 3_556 ?
C91 H91 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C101 Cl1 C101 -0.002(2) 3_656 . . 3_656 ?
C37 Fe1 P1 C19 55.85(13) . . . . ?
C3 Fe1 P1 C19 -36.94(13) . . . . ?
C4 Fe1 P1 C19 -18.47(17) . . . . ?
C5 Fe1 P1 C19 -105.1(2) . . . . ?
C2 Fe1 P1 C19 -75.47(12) . . . . ?
C1 Fe1 P1 C19 -107.82(13) . . . . ?
P2 Fe1 P1 C19 151.02(10) . . . . ?
C37 Fe1 P1 C13 -175.21(13) . . . . ?
C3 Fe1 P1 C13 92.00(12) . . . . ?
C4 Fe1 P1 C13 110.47(16) . . . . ?
C5 Fe1 P1 C13 23.9(2) . . . . ?
C2 Fe1 P1 C13 53.47(12) . . . . ?
C1 Fe1 P1 C13 21.11(13) . . . . ?
P2 Fe1 P1 C13 -80.04(10) . . . . ?
C37 Fe1 P1 C11 -62.60(12) . . . . ?
C3 Fe1 P1 C11 -155.40(11) . . . . ?
C4 Fe1 P1 C11 -136.92(15) . . . . ?
C5 Fe1 P1 C11 136.5(2) . . . . ?
C2 Fe1 P1 C11 166.07(11) . . . . ?
C1 Fe1 P1 C11 133.72(12) . . . . ?
P2 Fe1 P1 C11 32.56(9) . . . . ?
C37 Fe1 P2 C31 -163.68(13) . . . . ?
C3 Fe1 P2 C31 -33.8(3) . . . . ?
C4 Fe1 P2 C31 -75.14(14) . . . . ?
C5 Fe1 P2 C31 -46.83(13) . . . . ?
C2 Fe1 P2 C31 17.62(14) . . . . ?
C1 Fe1 P2 C31 -7.46(12) . . . . ?
P1 Fe1 P2 C31 112.90(10) . . . . ?
C37 Fe1 P2 C25 -41.29(13) . . . . ?
C3 Fe1 P2 C25 88.6(3) . . . . ?
C4 Fe1 P2 C25 47.25(14) . . . . ?
C5 Fe1 P2 C25 75.55(12) . . . . ?
C2 Fe1 P2 C25 140.00(13) . . . . ?
C1 Fe1 P2 C25 114.93(12) . . . . ?
P1 Fe1 P2 C25 -124.72(10) . . . . ?
C37 Fe1 P2 C12 74.62(12) . . . . ?
C3 Fe1 P2 C12 -155.5(3) . . . . ?
C4 Fe1 P2 C12 163.16(13) . . . . ?
C5 Fe1 P2 C12 -168.53(12) . . . . ?
C2 Fe1 P2 C12 -104.08(13) . . . . ?
C1 Fe1 P2 C12 -129.16(12) . . . . ?
P1 Fe1 P2 C12 -8.80(10) . . . . ?
C37 Fe1 C1 C2 -85.1(3) . . . . ?
C3 Fe1 C1 C2 -36.74(15) . . . . ?
C4 Fe1 C1 C2 -80.33(16) . . . . ?
C5 Fe1 C1 C2 -118.4(2) . . . . ?
P1 Fe1 C1 C2 60.08(15) . . . . ?
P2 Fe1 C1 C2 150.00(13) . . . . ?
C37 Fe1 C1 C5 33.2(3) . . . . ?
C3 Fe1 C1 C5 81.63(16) . . . . ?
C4 Fe1 C1 C5 38.04(15) . . . . ?
C2 Fe1 C1 C5 118.4(2) . . . . ?
P1 Fe1 C1 C5 178.45(12) . . . . ?
P2 Fe1 C1 C5 -91.63(14) . . . . ?
C37 Fe1 C1 C6 152.9(3) . . . . ?
C3 Fe1 C1 C6 -158.7(3) . . . . ?
C4 Fe1 C1 C6 157.7(3) . . . . ?
C5 Fe1 C1 C6 119.7(3) . . . . ?
C2 Fe1 C1 C6 -122.0(3) . . . . ?
P1 Fe1 C1 C6 -61.9(3) . . . . ?
P2 Fe1 C1 C6 28.0(3) . . . . ?
C5 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C2 C3 -169.2(2) . . . . ?
Fe1 C1 C2 C3 57.96(17) . . . . ?
C5 C1 C2 C7 168.2(2) . . . . ?
C6 C1 C2 C7 0.6(4) . . . . ?
Fe1 C1 C2 C7 -132.3(3) . . . . ?
C5 C1 C2 Fe1 -59.50(17) . . . . ?
C6 C1 C2 Fe1 132.9(3) . . . . ?
C37 Fe1 C2 C1 139.19(16) . . . . ?
C3 Fe1 C2 C1 120.0(2) . . . . ?
C4 Fe1 C2 C1 81.06(16) . . . . ?
C5 Fe1 C2 C1 37.57(14) . . . . ?
P1 Fe1 C2 C1 -131.33(13) . . . . ?
P2 Fe1 C2 C1 -42.55(18) . . . . ?
C37 Fe1 C2 C3 19.2(2) . . . . ?
C4 Fe1 C2 C3 -38.96(15) . . . . ?
C5 Fe1 C2 C3 -82.45(16) . . . . ?
C1 Fe1 C2 C3 -120.0(2) . . . . ?
P1 Fe1 C2 C3 108.65(14) . . . . ?
P2 Fe1 C2 C3 -162.57(12) . . . . ?
C37 Fe1 C2 C7 -98.4(3) . . . . ?
C3 Fe1 C2 C7 -117.5(3) . . . . ?
C4 Fe1 C2 C7 -156.5(3) . . . . ?
C5 Fe1 C2 C7 160.0(3) . . . . ?
C1 Fe1 C2 C7 122.4(3) . . . . ?
P1 Fe1 C2 C7 -8.9(3) . . . . ?
P2 Fe1 C2 C7 79.9(3) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C7 C2 C3 C4 -167.4(2) . . . . ?
Fe1 C2 C3 C4 62.45(17) . . . . ?
C1 C2 C3 C8 177.5(2) . . . . ?
C7 C2 C3 C8 7.6(4) . . . . ?
Fe1 C2 C3 C8 -122.6(3) . . . . ?
C1 C2 C3 Fe1 -59.88(18) . . . . ?
C7 C2 C3 Fe1 130.2(2) . . . . ?
C37 Fe1 C3 C4 78.05(16) . . . . ?
C5 Fe1 C3 C4 -37.73(15) . . . . ?
C2 Fe1 C3 C4 -116.2(2) . . . . ?
C1 Fe1 C3 C4 -80.39(16) . . . . ?
P1 Fe1 C3 C4 163.21(13) . . . . ?
P2 Fe1 C3 C4 -51.9(4) . . . . ?
C37 Fe1 C3 C2 -165.76(16) . . . . ?
C4 Fe1 C3 C2 116.2(2) . . . . ?
C5 Fe1 C3 C2 78.45(16) . . . . ?
C1 Fe1 C3 C2 35.80(15) . . . . ?
P1 Fe1 C3 C2 -80.60(15) . . . . ?
P2 Fe1 C3 C2 64.3(4) . . . . ?
C37 Fe1 C3 C8 -41.1(3) . . . . ?
C4 Fe1 C3 C8 -119.2(3) . . . . ?
C5 Fe1 C3 C8 -156.9(3) . . . . ?
C2 Fe1 C3 C8 124.6(3) . . . . ?
C1 Fe1 C3 C8 160.4(3) . . . . ?
P1 Fe1 C3 C8 44.0(3) . . . . ?
P2 Fe1 C3 C8 -171.1(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C8 C3 C4 C5 -177.8(2) . . . . ?
Fe1 C3 C4 C5 61.73(17) . . . . ?
C2 C3 C4 C9 168.9(2) . . . . ?
C8 C3 C4 C9 -6.3(4) . . . . ?
Fe1 C3 C4 C9 -126.8(3) . . . . ?
C2 C3 C4 Fe1 -64.32(17) . . . . ?
C8 C3 C4 Fe1 120.5(3) . . . . ?
C37 Fe1 C4 C5 140.06(17) . . . . ?
C3 Fe1 C4 C5 -117.8(2) . . . . ?
C2 Fe1 C4 C5 -79.43(16) . . . . ?
C1 Fe1 C4 C5 -37.58(15) . . . . ?
P1 Fe1 C4 C5 -146.23(13) . . . . ?
P2 Fe1 C4 C5 47.70(18) . . . . ?
C37 Fe1 C4 C3 -102.13(16) . . . . ?
C5 Fe1 C4 C3 117.8(2) . . . . ?
C2 Fe1 C4 C3 38.39(15) . . . . ?
C1 Fe1 C4 C3 80.23(16) . . . . ?
P1 Fe1 C4 C3 -28.4(2) . . . . ?
P2 Fe1 C4 C3 165.51(12) . . . . ?
C37 Fe1 C4 C9 18.6(3) . . . . ?
C3 Fe1 C4 C9 120.7(3) . . . . ?
C5 Fe1 C4 C9 -121.4(3) . . . . ?
C2 Fe1 C4 C9 159.1(3) . . . . ?
C1 Fe1 C4 C9 -159.0(3) . . . . ?
P1 Fe1 C4 C9 92.3(3) . . . . ?
P2 Fe1 C4 C9 -73.7(3) . . . . ?
C3 C4 C5 C1 1.7(3) . . . . ?
C9 C4 C5 C1 -169.8(2) . . . . ?
Fe1 C4 C5 C1 62.81(18) . . . . ?
C3 C4 C5 C10 169.4(2) . . . . ?
C9 C4 C5 C10 -2.1(4) . . . . ?
Fe1 C4 C5 C10 -129.5(3) . . . . ?
C3 C4 C5 Fe1 -61.14(17) . . . . ?
C9 C4 C5 Fe1 127.4(3) . . . . ?
C2 C1 C5 C4 -0.1(3) . . . . ?
C6 C1 C5 C4 167.6(2) . . . . ?
Fe1 C1 C5 C4 -60.99(17) . . . . ?
C2 C1 C5 C10 -167.4(2) . . . . ?
C6 C1 C5 C10 0.3(4) . . . . ?
Fe1 C1 C5 C10 131.7(3) . . . . ?
C2 C1 C5 Fe1 60.91(17) . . . . ?
C6 C1 C5 Fe1 -131.4(3) . . . . ?
C37 Fe1 C5 C4 -45.09(18) . . . . ?
C3 Fe1 C5 C4 37.98(15) . . . . ?
C2 Fe1 C5 C4 80.90(16) . . . . ?
C1 Fe1 C5 C4 117.6(2) . . . . ?
P1 Fe1 C5 C4 113.8(2) . . . . ?
P2 Fe1 C5 C4 -145.44(14) . . . . ?
C37 Fe1 C5 C1 -162.73(15) . . . . ?
C3 Fe1 C5 C1 -79.66(16) . . . . ?
C4 Fe1 C5 C1 -117.6(2) . . . . ?
C2 Fe1 C5 C1 -36.74(14) . . . . ?
P1 Fe1 C5 C1 -3.8(3) . . . . ?
P2 Fe1 C5 C1 96.93(14) . . . . ?
C37 Fe1 C5 C10 72.8(3) . . . . ?
C3 Fe1 C5 C10 155.9(3) . . . . ?
C4 Fe1 C5 C10 117.9(3) . . . . ?
C2 Fe1 C5 C10 -161.2(3) . . . . ?
C1 Fe1 C5 C10 -124.4(3) . . . . ?
P1 Fe1 C5 C10 -128.2(2) . . . . ?
P2 Fe1 C5 C10 -27.5(3) . . . . ?
C19 P1 C11 C12 177.32(17) . . . . ?
C13 P1 C11 C12 70.87(19) . . . . ?
Fe1 P1 C11 C12 -55.54(18) . . . . ?
P1 C11 C12 P2 48.1(2) . . . . ?
C31 P2 C12 C11 -151.01(18) . . . . ?
C25 P2 C12 C11 101.43(19) . . . . ?
Fe1 P2 C12 C11 -22.3(2) . . . . ?
C19 P1 C13 C14 141.0(2) . . . . ?
C11 P1 C13 C14 -110.3(2) . . . . ?
Fe1 P1 C13 C14 5.1(3) . . . . ?
C19 P1 C13 C18 -45.6(2) . . . . ?
C11 P1 C13 C18 63.2(2) . . . . ?
Fe1 P1 C13 C18 178.58(18) . . . . ?
C18 C13 C14 C15 0.4(4) . . . . ?
P1 C13 C14 C15 173.9(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -1.5(4) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
P1 C13 C18 C17 -174.8(2) . . . . ?
C13 P1 C19 C24 134.3(2) . . . . ?
C11 P1 C19 C24 29.6(2) . . . . ?
Fe1 P1 C19 C24 -88.9(2) . . . . ?
C13 P1 C19 C20 -47.8(2) . . . . ?
C11 P1 C19 C20 -152.5(2) . . . . ?
Fe1 P1 C19 C20 89.1(2) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
P1 C19 C20 C21 -177.9(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
P1 C19 C24 C23 178.8(2) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C31 P2 C25 C30 120.7(2) . . . . ?
C12 P2 C25 C30 -129.4(2) . . . . ?
Fe1 P2 C25 C30 -9.5(3) . . . . ?
C31 P2 C25 C26 -60.0(2) . . . . ?
C12 P2 C25 C26 49.9(2) . . . . ?
Fe1 P2 C25 C26 169.77(19) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
P2 C25 C26 C27 -177.3(2) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C26 C25 C30 C29 -2.2(4) . . . . ?
P2 C25 C30 C29 177.1(2) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C25 P2 C31 C36 145.3(2) . . . . ?
C12 P2 C31 C36 37.7(2) . . . . ?
Fe1 P2 C31 C36 -86.0(2) . . . . ?
C25 P2 C31 C32 -42.0(2) . . . . ?
C12 P2 C31 C32 -149.6(2) . . . . ?
Fe1 P2 C31 C32 86.8(2) . . . . ?
C36 C31 C32 C33 3.0(4) . . . . ?
P2 C31 C32 C33 -169.9(2) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 1.8(4) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
P2 C31 C36 C35 170.7(2) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C3 Fe1 C37 C38 -28.8(14) . . . . ?
C4 Fe1 C37 C38 9.5(14) . . . . ?
C5 Fe1 C37 C38 36.1(14) . . . . ?
C2 Fe1 C37 C38 -40.7(15) . . . . ?
C1 Fe1 C37 C38 13.9(15) . . . . ?
P1 Fe1 C37 C38 -136.7(14) . . . . ?
P2 Fe1 C37 C38 140.6(14) . . . . ?
Fe1 C37 C38 C39 -26(3) . . . . ?
C37 C38 C39 C41 165(2) . . . . ?
C37 C38 C39 C40 -14(2) . . . . ?
C41 C39 C40 C41 -0.4(5) . . . 3_466 ?
C38 C39 C40 C41 178.4(3) . . . 3_466 ?
C40 C39 C41 C40 0.4(5) . . . 3_466 ?
C38 C39 C41 C40 -178.4(3) . . . 3_466 ?
C87 Fe2 P51 C63 -167.85(13) . . . . ?
C54 Fe2 P51 C63 -78.1(2) . . . . ?
C55 Fe2 P51 C63 8.83(19) . . . . ?
C53 Fe2 P51 C63 -74.58(13) . . . . ?
C52 Fe2 P51 C63 -40.38(13) . . . . ?
C51 Fe2 P51 C63 -3.38(13) . . . . ?
P52 Fe2 P51 C63 104.41(10) . . . . ?
C87 Fe2 P51 C69 -42.44(13) . . . . ?
C54 Fe2 P51 C69 47.3(2) . . . . ?
C55 Fe2 P51 C69 134.24(18) . . . . ?
C53 Fe2 P51 C69 50.83(13) . . . . ?
C52 Fe2 P51 C69 85.03(13) . . . . ?
C51 Fe2 P51 C69 122.03(13) . . . . ?
P52 Fe2 P51 C69 -130.18(10) . . . . ?
C87 Fe2 P51 C61 74.78(12) . . . . ?
C54 Fe2 P51 C61 164.56(19) . . . . ?
C55 Fe2 P51 C61 -108.54(18) . . . . ?
C53 Fe2 P51 C61 168.05(12) . . . . ?
C52 Fe2 P51 C61 -157.75(12) . . . . ?
C51 Fe2 P51 C61 -120.75(12) . . . . ?
P52 Fe2 P51 C61 -12.96(9) . . . . ?
C87 Fe2 P52 C62 -57.28(12) . . . . ?
C54 Fe2 P52 C62 -145.00(12) . . . . ?
C55 Fe2 P52 C62 -177.90(11) . . . . ?
C53 Fe2 P52 C62 -149.0(2) . . . . ?
C52 Fe2 P52 C62 125.08(16) . . . . ?
C51 Fe2 P52 C62 143.41(11) . . . . ?
P51 Fe2 P52 C62 33.71(9) . . . . ?
C87 Fe2 P52 C75 56.10(13) . . . . ?
C54 Fe2 P52 C75 -31.61(13) . . . . ?
C55 Fe2 P52 C75 -64.52(12) . . . . ?
C53 Fe2 P52 C75 -35.6(3) . . . . ?
C52 Fe2 P52 C75 -121.54(16) . . . . ?
C51 Fe2 P52 C75 -103.21(12) . . . . ?
P51 Fe2 P52 C75 147.09(10) . . . . ?
C87 Fe2 P52 C81 -173.17(13) . . . . ?
C54 Fe2 P52 C81 99.12(13) . . . . ?
C55 Fe2 P52 C81 66.21(13) . . . . ?
C53 Fe2 P52 C81 95.1(3) . . . . ?
C52 Fe2 P52 C81 9.20(18) . . . . ?
C51 Fe2 P52 C81 27.52(13) . . . . ?
P51 Fe2 P52 C81 -82.18(10) . . . . ?
C87 Fe2 C51 C52 69.9(3) . . . . ?
C54 Fe2 C51 C52 79.23(18) . . . . ?
C55 Fe2 C51 C52 117.3(2) . . . . ?
C53 Fe2 C51 C52 36.72(16) . . . . ?
P52 Fe2 C51 C52 -163.27(14) . . . . ?
P51 Fe2 C51 C52 -72.80(15) . . . . ?
C87 Fe2 C51 C55 -47.4(3) . . . . ?
C54 Fe2 C51 C55 -38.05(17) . . . . ?
C53 Fe2 C51 C55 -80.57(18) . . . . ?
C52 Fe2 C51 C55 -117.3(2) . . . . ?
P52 Fe2 C51 C55 79.45(16) . . . . ?
P51 Fe2 C51 C55 169.91(14) . . . . ?
C87 Fe2 C51 C56 -169.3(3) . . . . ?
C54 Fe2 C51 C56 -160.0(3) . . . . ?
C55 Fe2 C51 C56 -121.9(4) . . . . ?
C53 Fe2 C51 C56 157.5(3) . . . . ?
C52 Fe2 C51 C56 120.8(4) . . . . ?
P52 Fe2 C51 C56 -42.5(3) . . . . ?
P51 Fe2 C51 C56 48.0(3) . . . . ?
C55 C51 C52 C53 0.1(3) . . . . ?
C56 C51 C52 C53 166.6(2) . . . . ?
Fe2 C51 C52 C53 -60.84(18) . . . . ?
C55 C51 C52 C57 -170.2(3) . . . . ?
C56 C51 C52 C57 -3.7(4) . . . . ?
Fe2 C51 C52 C57 128.8(3) . . . . ?
C55 C51 C52 Fe2 60.94(17) . . . . ?
C56 C51 C52 Fe2 -132.5(3) . . . . ?
C87 Fe2 C52 C53 -29.7(2) . . . . ?
C54 Fe2 C52 C53 37.56(18) . . . . ?
C55 Fe2 C52 C53 80.82(19) . . . . ?
C51 Fe2 C52 C53 119.0(2) . . . . ?
P52 Fe2 C52 C53 147.34(15) . . . . ?
P51 Fe2 C52 C53 -125.03(17) . . . . ?
C87 Fe2 C52 C51 -148.67(16) . . . . ?
C54 Fe2 C52 C51 -81.42(17) . . . . ?
C55 Fe2 C52 C51 -38.16(16) . . . . ?
C53 Fe2 C52 C51 -119.0(2) . . . . ?
P52 Fe2 C52 C51 28.4(2) . . . . ?
P51 Fe2 C52 C51 115.99(14) . . . . ?
C87 Fe2 C52 C57 90.6(3) . . . . ?
C54 Fe2 C52 C57 157.8(3) . . . . ?
C55 Fe2 C52 C57 -158.9(3) . . . . ?
C53 Fe2 C52 C57 120.3(4) . . . . ?
C51 Fe2 C52 C57 -120.8(4) . . . . ?
P52 Fe2 C52 C57 -92.4(3) . . . . ?
P51 Fe2 C52 C57 -4.8(3) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C57 C52 C53 C54 170.0(3) . . . . ?
Fe2 C52 C53 C54 -61.19(19) . . . . ?
C51 C52 C53 C58 -173.4(3) . . . . ?
C57 C52 C53 C58 -3.1(5) . . . . ?
Fe2 C52 C53 C58 125.8(3) . . . . ?
C51 C52 C53 Fe2 60.79(18) . . . . ?
C57 C52 C53 Fe2 -128.8(3) . . . . ?
C87 Fe2 C53 C52 156.72(18) . . . . ?
C54 Fe2 C53 C52 -117.9(2) . . . . ?
C55 Fe2 C53 C52 -80.51(18) . . . . ?
C51 Fe2 C53 C52 -37.26(17) . . . . ?
P52 Fe2 C53 C52 -112.4(3) . . . . ?
P51 Fe2 C53 C52 64.62(18) . . . . ?
C87 Fe2 C53 C54 -85.42(17) . . . . ?
C55 Fe2 C53 C54 37.34(16) . . . . ?
C52 Fe2 C53 C54 117.9(2) . . . . ?
C51 Fe2 C53 C54 80.60(17) . . . . ?
P52 Fe2 C53 C54 5.5(3) . . . . ?
P51 Fe2 C53 C54 -177.52(13) . . . . ?
C87 Fe2 C53 C58 33.7(3) . . . . ?
C54 Fe2 C53 C58 119.1(4) . . . . ?
C55 Fe2 C53 C58 156.4(3) . . . . ?
C52 Fe2 C53 C58 -123.1(4) . . . . ?
C51 Fe2 C53 C58 -160.3(3) . . . . ?
P52 Fe2 C53 C58 124.6(3) . . . . ?
P51 Fe2 C53 C58 -58.4(3) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C58 C53 C54 C55 173.8(3) . . . . ?
Fe2 C53 C54 C55 -60.90(19) . . . . ?
C52 C53 C54 C59 -172.9(3) . . . . ?
C58 C53 C54 C59 0.4(4) . . . . ?
Fe2 C53 C54 C59 125.6(3) . . . . ?
C52 C53 C54 Fe2 61.43(18) . . . . ?
C58 C53 C54 Fe2 -125.3(3) . . . . ?
C87 Fe2 C54 C53 95.22(17) . . . . ?
C55 Fe2 C54 C53 -118.8(2) . . . . ?
C52 Fe2 C54 C53 -37.47(16) . . . . ?
C51 Fe2 C54 C53 -80.66(18) . . . . ?
P52 Fe2 C54 C53 -177.84(13) . . . . ?
P51 Fe2 C54 C53 5.1(3) . . . . ?
C87 Fe2 C54 C55 -145.93(18) . . . . ?
C53 Fe2 C54 C55 118.8(2) . . . . ?
C52 Fe2 C54 C55 81.38(18) . . . . ?
C51 Fe2 C54 C55 38.19(16) . . . . ?
P52 Fe2 C54 C55 -58.99(18) . . . . ?
P51 Fe2 C54 C55 123.94(19) . . . . ?
C87 Fe2 C54 C59 -24.6(3) . . . . ?
C55 Fe2 C54 C59 121.3(4) . . . . ?
C53 Fe2 C54 C59 -119.8(4) . . . . ?
C52 Fe2 C54 C59 -157.3(4) . . . . ?
C51 Fe2 C54 C59 159.5(4) . . . . ?
P52 Fe2 C54 C59 62.3(3) . . . . ?
P51 Fe2 C54 C59 -114.8(3) . . . . ?
C53 C54 C55 C51 -0.5(3) . . . . ?
C59 C54 C55 C51 172.9(3) . . . . ?
Fe2 C54 C55 C51 -61.62(18) . . . . ?
C53 C54 C55 C60 -170.0(3) . . . . ?
C59 C54 C55 C60 3.3(4) . . . . ?
Fe2 C54 C55 C60 128.8(3) . . . . ?
C53 C54 C55 Fe2 61.15(19) . . . . ?
C59 C54 C55 Fe2 -125.5(3) . . . . ?
C52 C51 C55 C54 0.2(3) . . . . ?
C56 C51 C55 C54 -166.1(2) . . . . ?
Fe2 C51 C55 C54 61.35(18) . . . . ?
C52 C51 C55 C60 169.2(3) . . . . ?
C56 C51 C55 C60 2.8(4) . . . . ?
Fe2 C51 C55 C60 -129.7(3) . . . . ?
C52 C51 C55 Fe2 -61.13(18) . . . . ?
C56 C51 C55 Fe2 132.5(3) . . . . ?
C87 Fe2 C55 C54 40.6(2) . . . . ?
C53 Fe2 C55 C54 -36.84(17) . . . . ?
C52 Fe2 C55 C54 -79.24(18) . . . . ?
C51 Fe2 C55 C54 -117.2(2) . . . . ?
P52 Fe2 C55 C54 132.88(16) . . . . ?
P51 Fe2 C55 C54 -135.54(17) . . . . ?
C87 Fe2 C55 C51 157.81(16) . . . . ?
C54 Fe2 C55 C51 117.2(2) . . . . ?
C53 Fe2 C55 C51 80.37(18) . . . . ?
C52 Fe2 C55 C51 37.97(16) . . . . ?
P52 Fe2 C55 C51 -109.91(15) . . . . ?
P51 Fe2 C55 C51 -18.3(3) . . . . ?
C87 Fe2 C55 C60 -77.5(3) . . . . ?
C54 Fe2 C55 C60 -118.1(4) . . . . ?
C53 Fe2 C55 C60 -155.0(3) . . . . ?
C52 Fe2 C55 C60 162.6(3) . . . . ?
C51 Fe2 C55 C60 124.7(4) . . . . ?
P52 Fe2 C55 C60 14.8(3) . . . . ?
P51 Fe2 C55 C60 106.3(3) . . . . ?
C63 P51 C61 C62 -141.79(19) . . . . ?
C69 P51 C61 C62 111.61(19) . . . . ?
Fe2 P51 C61 C62 -15.8(2) . . . . ?
P51 C61 C62 P52 43.6(2) . . . . ?
C75 P52 C62 C61 -178.78(18) . . . . ?
C81 P52 C62 C61 74.31(19) . . . . ?
Fe2 P52 C62 C61 -53.37(18) . . . . ?
C69 P51 C63 C64 172.8(2) . . . . ?
C61 P51 C63 C64 66.3(2) . . . . ?
Fe2 P51 C63 C64 -54.0(2) . . . . ?
C69 P51 C63 C68 -10.7(3) . . . . ?
C61 P51 C63 C68 -117.2(2) . . . . ?
Fe2 P51 C63 C68 122.5(2) . . . . ?
C68 C63 C64 C65 0.6(4) . . . . ?
P51 C63 C64 C65 177.2(2) . . . . ?
C63 C64 C65 C66 -0.6(4) . . . . ?
C64 C65 C66 C67 0.9(4) . . . . ?
C65 C66 C67 C68 -1.3(4) . . . . ?
C66 C67 C68 C63 1.3(4) . . . . ?
C64 C63 C68 C67 -0.9(4) . . . . ?
P51 C63 C68 C67 -177.4(2) . . . . ?
C63 P51 C69 C70 -65.1(2) . . . . ?
C61 P51 C69 C70 42.1(2) . . . . ?
Fe2 P51 C69 C70 162.68(19) . . . . ?
C63 P51 C69 C74 113.2(2) . . . . ?
C61 P51 C69 C74 -139.6(2) . . . . ?
Fe2 P51 C69 C74 -19.1(3) . . . . ?
C74 C69 C70 C71 1.3(4) . . . . ?
P51 C69 C70 C71 179.6(2) . . . . ?
C69 C70 C71 C72 -1.2(5) . . . . ?
C70 C71 C72 C73 -0.5(5) . . . . ?
C71 C72 C73 C74 2.0(5) . . . . ?
C70 C69 C74 C73 0.1(4) . . . . ?
P51 C69 C74 C73 -178.1(2) . . . . ?
C72 C73 C74 C69 -1.8(5) . . . . ?
C62 P52 C75 C76 99.8(2) . . . . ?
C81 P52 C75 C76 -153.2(2) . . . . ?
Fe2 P52 C75 C76 -15.0(3) . . . . ?
C62 P52 C75 C80 -73.1(2) . . . . ?
C81 P52 C75 C80 33.9(2) . . . . ?
Fe2 P52 C75 C80 172.17(17) . . . . ?
C80 C75 C76 C77 0.6(4) . . . . ?
P52 C75 C76 C77 -172.1(2) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C76 C77 C78 C79 0.4(4) . . . . ?
C77 C78 C79 C80 0.3(4) . . . . ?
C78 C79 C80 C75 -0.5(4) . . . . ?
C76 C75 C80 C79 0.0(4) . . . . ?
P52 C75 C80 C79 173.1(2) . . . . ?
C62 P52 C81 C86 3.5(3) . . . . ?
C75 P52 C81 C86 -102.5(2) . . . . ?
Fe2 P52 C81 C86 120.0(2) . . . . ?
C62 P52 C81 C82 -174.4(2) . . . . ?
C75 P52 C81 C82 79.6(2) . . . . ?
Fe2 P52 C81 C82 -57.9(2) . . . . ?
C86 C81 C82 C83 -2.9(4) . . . . ?
P52 C81 C82 C83 175.2(2) . . . . ?
C81 C82 C83 C84 -0.1(5) . . . . ?
C82 C83 C84 C85 3.7(5) . . . . ?
C83 C84 C85 C86 -4.3(5) . . . . ?
C82 C81 C86 C85 2.3(4) . . . . ?
P52 C81 C86 C85 -175.6(2) . . . . ?
C84 C85 C86 C81 1.2(4) . . . . ?
C54 Fe2 C87 C88 -1.5(16) . . . . ?
C55 Fe2 C87 C88 -25.6(16) . . . . ?
C53 Fe2 C87 C88 36.7(16) . . . . ?
C52 Fe2 C87 C88 54.6(16) . . . . ?
C51 Fe2 C87 C88 7.0(17) . . . . ?
P52 Fe2 C87 C88 -123.7(16) . . . . ?
P51 Fe2 C87 C88 152.4(16) . . . . ?
Fe2 C87 C88 C89 78(44) . . . . ?
C87 C88 C89 C91 53(44) . . . . ?
C87 C88 C89 C90 -129(100) . . . . ?
C91 C89 C90 C91 0.7(4) . . . 3_556 ?
C88 C89 C90 C91 -177.5(3) . . . 3_556 ?
C90 C89 C91 C90 -0.7(4) . . . 3_556 ?
C88 C89 C91 C90 177.5(3) . . . 3_556 ?
