#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303557.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_4303557
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                 92.210(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1083(5)
_cell_length_b                   19.9390(6)
_cell_length_c                   29.6231(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7736.7(4)
_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 0.869
_diffrn_measured_fraction_theta_max 0.869
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            66976
_diffrn_reflns_theta_full        32.29
_diffrn_reflns_theta_max         32.29
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_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         0.606
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.611
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         23909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.611
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          1.091
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                9165
_reflns_number_total             23909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011026_si_002_2.cif
_cod_data_source_block           fe2phdc_293K
_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               4303557
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 0.513(4) -0.0268(16) 0.5175(9) 0.35(2) Uani 0.50 1 d P . .
Cl1 Cl 0.4149(5) -0.0360(4) 0.4906(2) 0.344(3) Uani 1 1 d . . .
P3 P -0.60353(8) 0.08247(5) 0.33610(4) 0.0693(3) Uani 1 1 d . . .
F1 F -0.5012(3) 0.0760(2) 0.31328(17) 0.1944(19) Uani 1 1 d . . .
F2 F -0.6097(3) 0.15834(15) 0.32431(16) 0.1682(17) Uani 1 1 d . . .
F3 F -0.7078(3) 0.0881(2) 0.35715(15) 0.1883(18) Uani 1 1 d . . .
F4 F -0.5924(3) 0.00648(13) 0.34671(12) 0.1362(12) Uani 1 1 d . . .
F5 F -0.6634(3) 0.06186(19) 0.29177(12) 0.1658(16) Uani 1 1 d . . .
F6 F -0.5433(3) 0.10088(15) 0.38021(12) 0.1472(14) Uani 1 1 d . . .
P4 P -0.16179(9) 0.48339(6) 0.62336(4) 0.0794(3) Uani 1 1 d . . .
F7 F -0.1366(5) 0.4687(3) 0.57629(14) 0.251(3) Uani 1 1 d . . .
F8 F -0.1771(4) 0.55730(17) 0.6139(2) 0.218(2) Uani 1 1 d . . .
F9 F -0.1944(5) 0.4929(2) 0.67226(13) 0.205(2) Uani 1 1 d . . .
F10 F -0.1466(2) 0.40639(14) 0.63747(11) 0.1191(10) Uani 1 1 d . . .
F11 F -0.0498(3) 0.4950(2) 0.6371(2) 0.218(2) Uani 1 1 d . . .
F12 F -0.2738(2) 0.46949(18) 0.61040(15) 0.1534(14) Uani 1 1 d . . .
Fe1 Fe -0.20231(3) 0.346229(18) 0.399171(13) 0.03338(10) Uani 1 1 d . . .
P1 P -0.32464(5) 0.30287(3) 0.35272(2) 0.03603(16) Uani 1 1 d . . .
P2 P -0.21031(6) 0.24420(3) 0.43305(3) 0.03996(17) Uani 1 1 d . . .
C1 C -0.0436(2) 0.35151(13) 0.37857(10) 0.0411(6) Uani 1 1 d . . .
C2 C -0.1054(2) 0.38936(14) 0.34806(10) 0.0421(7) Uani 1 1 d . . .
C3 C -0.1552(2) 0.44029(13) 0.37293(11) 0.0438(7) Uani 1 1 d . . .
C4 C -0.1216(2) 0.43506(14) 0.41870(10) 0.0455(7) Uani 1 1 d . . .
C5 C -0.0545(2) 0.37890(14) 0.42269(10) 0.0434(7) Uani 1 1 d . . .
C6 C 0.0352(2) 0.30113(17) 0.36609(13) 0.0637(9) Uani 1 1 d . . .
H6A H 0.0668 0.2825 0.3931 0.096 Uiso 1 1 calc R . .
H6B H 0.0861 0.3227 0.3487 0.096 Uiso 1 1 calc R . .
H6C H 0.0033 0.2659 0.3485 0.096 Uiso 1 1 calc R . .
C7 C -0.1034(3) 0.38640(18) 0.29733(11) 0.0634(9) Uani 1 1 d . . .
H7A H -0.1528 0.4172 0.2845 0.095 Uiso 1 1 calc R . .
H7B H -0.1195 0.3417 0.2873 0.095 Uiso 1 1 calc R . .
H7C H -0.0366 0.3984 0.2879 0.095 Uiso 1 1 calc R . .
C8 C -0.2245(3) 0.49404(15) 0.35382(13) 0.0673(10) Uani 1 1 d . . .
H8A H -0.2480 0.5215 0.3779 0.101 Uiso 1 1 calc R . .
H8B H -0.2820 0.4737 0.3381 0.101 Uiso 1 1 calc R . .
H8C H -0.1879 0.5213 0.3332 0.101 Uiso 1 1 calc R . .
C9 C -0.1405(3) 0.48453(17) 0.45540(13) 0.0690(10) Uani 1 1 d . . .
H9A H -0.1901 0.5168 0.4448 0.104 Uiso 1 1 calc R . .
H9B H -0.0778 0.5070 0.4638 0.104 Uiso 1 1 calc R . .
H9C H -0.1656 0.4615 0.4812 0.104 Uiso 1 1 calc R . .
C10 C 0.0111(3) 0.36331(19) 0.46408(12) 0.0671(10) Uani 1 1 d . . .
H10A H -0.0114 0.3894 0.4891 0.101 Uiso 1 1 calc R . .
H10B H 0.0809 0.3742 0.4585 0.101 Uiso 1 1 calc R . .
H10C H 0.0059 0.3165 0.4711 0.101 Uiso 1 1 calc R . .
C11 C -0.3977(2) 0.24649(14) 0.38827(10) 0.0462(7) Uani 1 1 d . . .
H11A H -0.4312 0.2717 0.4115 0.055 Uiso 1 1 calc R . .
H11B H -0.4494 0.2228 0.3702 0.055 Uiso 1 1 calc R . .
C12 C -0.3217(2) 0.19772(15) 0.40933(11) 0.0502(7) Uani 1 1 d . . .
H12A H -0.2998 0.1663 0.3867 0.060 Uiso 1 1 calc R . .
H12B H -0.3533 0.1725 0.4331 0.060 Uiso 1 1 calc R . .
C13 C -0.2941(2) 0.24553(13) 0.30675(9) 0.0395(6) Uani 1 1 d . . .
C14 C -0.1953(2) 0.22536(14) 0.30052(10) 0.0462(7) Uani 1 1 d . . .
H14 H -0.1422 0.2440 0.3181 0.055 Uiso 1 1 calc R . .
C15 C -0.1740(3) 0.17744(17) 0.26815(12) 0.0606(9) Uani 1 1 d . . .
H15 H -0.1072 0.1632 0.2647 0.073 Uiso 1 1 calc R . .
C16 C -0.2522(4) 0.15094(18) 0.24117(14) 0.0764(12) Uani 1 1 d . . .
H16 H -0.2382 0.1195 0.2190 0.092 Uiso 1 1 calc R . .
C17 C -0.3504(4) 0.1711(2) 0.24718(13) 0.0778(12) Uani 1 1 d . . .
H17 H -0.4031 0.1529 0.2292 0.093 Uiso 1 1 calc R . .
C18 C -0.3722(3) 0.21816(17) 0.27953(11) 0.0575(8) Uani 1 1 d . . .
H18 H -0.4393 0.2316 0.2832 0.069 Uiso 1 1 calc R . .
C19 C -0.4165(2) 0.35968(14) 0.32555(10) 0.0428(7) Uani 1 1 d . . .
C20 C -0.3965(3) 0.38781(16) 0.28406(12) 0.0568(8) Uani 1 1 d . . .
H20 H -0.3367 0.3764 0.2701 0.068 Uiso 1 1 calc R . .
C21 C -0.4629(3) 0.43214(18) 0.26310(14) 0.0706(11) Uani 1 1 d . . .
H21 H -0.4472 0.4512 0.2356 0.085 Uiso 1 1 calc R . .
C22 C -0.5517(3) 0.44809(18) 0.28275(16) 0.0747(12) Uani 1 1 d . . .
H22 H -0.5971 0.4778 0.2685 0.090 Uiso 1 1 calc R . .
C23 C -0.5744(3) 0.4207(2) 0.32321(16) 0.0770(12) Uani 1 1 d . . .
H23 H -0.6356 0.4314 0.3363 0.092 Uiso 1 1 calc R . .
C24 C -0.5058(3) 0.37639(17) 0.34517(12) 0.0589(9) Uani 1 1 d . . .
H24 H -0.5210 0.3584 0.3731 0.071 Uiso 1 1 calc R . .
C25 C -0.2311(2) 0.24473(15) 0.49368(10) 0.0477(7) Uani 1 1 d . . .
C26 C -0.2501(3) 0.18392(19) 0.51520(12) 0.0699(10) Uani 1 1 d . . .
H26 H -0.2491 0.1441 0.4988 0.084 Uiso 1 1 calc R . .
C27 C -0.2704(4) 0.1824(3) 0.56070(15) 0.0879(13) Uani 1 1 d . . .
H27 H -0.2834 0.1418 0.5748 0.105 Uiso 1 1 calc R . .
C28 C -0.2711(4) 0.2407(3) 0.58464(13) 0.0868(13) Uani 1 1 d . . .
H28 H -0.2856 0.2395 0.6151 0.104 Uiso 1 1 calc R . .
C29 C -0.2508(3) 0.3011(2) 0.56477(12) 0.0744(11) Uani 1 1 d . . .
H29 H -0.2507 0.3406 0.5815 0.089 Uiso 1 1 calc R . .
C30 C -0.2302(3) 0.30204(19) 0.51888(11) 0.0590(8) Uani 1 1 d . . .
H30 H -0.2156 0.3427 0.5051 0.071 Uiso 1 1 calc R . .
C31 C -0.1019(2) 0.18734(14) 0.42905(10) 0.0443(7) Uani 1 1 d . . .
C32 C -0.0218(3) 0.19181(16) 0.46111(11) 0.0538(8) Uani 1 1 d . . .
H32 H -0.0290 0.2181 0.4867 0.065 Uiso 1 1 calc R . .
C33 C 0.0680(3) 0.15758(18) 0.45527(14) 0.0689(10) Uani 1 1 d . . .
H33 H 0.1214 0.1614 0.4767 0.083 Uiso 1 1 calc R . .
C34 C 0.0792(3) 0.11754(19) 0.41767(15) 0.0748(11) Uani 1 1 d . . .
H34 H 0.1404 0.0952 0.4135 0.090 Uiso 1 1 calc R . .
C35 C -0.0002(3) 0.11098(17) 0.38651(14) 0.0703(11) Uani 1 1 d . . .
H35 H 0.0065 0.0831 0.3616 0.084 Uiso 1 1 calc R . .
C36 C -0.0904(3) 0.14560(14) 0.39194(11) 0.0543(8) Uani 1 1 d . . .
H36 H -0.1438 0.1409 0.3706 0.065 Uiso 1 1 calc R . .
C37 C -0.3132(2) 0.38215(14) 0.42964(9) 0.0417(6) Uani 1 1 d . . .
C38 C -0.3754(2) 0.41422(15) 0.44933(10) 0.0453(7) Uani 1 1 d . . .
C39 C -0.4391(2) 0.45693(14) 0.47516(10) 0.0441(7) Uani 1 1 d . . .
C40 C -0.3987(3) 0.4956(2) 0.50946(13) 0.0773(12) Uani 1 1 d . . .
H40 H -0.3291 0.4927 0.5166 0.093 Uiso 1 1 calc R . .
C41 C -0.5426(3) 0.4615(2) 0.46633(13) 0.0732(12) Uani 1 1 d . . .
H41 H -0.5732 0.4352 0.4437 0.088 Uiso 1 1 calc R . .
Fe2 Fe 0.22750(3) 0.161385(19) 0.637819(14) 0.04161(11) Uani 1 1 d . . .
P51 P 0.25243(6) 0.25274(4) 0.59273(3) 0.04271(18) Uani 1 1 d . . .
P52 P 0.08232(6) 0.21643(4) 0.65512(3) 0.04042(17) Uani 1 1 d . . .
C51 C 0.3328(2) 0.16256(15) 0.69587(11) 0.0531(8) Uani 1 1 d . . .
C52 C 0.3863(3) 0.14615(19) 0.65702(13) 0.0656(10) Uani 1 1 d . . .
C53 C 0.3446(3) 0.0861(2) 0.63822(14) 0.0742(11) Uani 1 1 d . . .
C54 C 0.2667(3) 0.06513(16) 0.66611(15) 0.0708(11) Uani 1 1 d . . .
C55 C 0.2573(3) 0.11226(17) 0.70187(13) 0.0612(9) Uani 1 1 d . . .
C56 C 0.3671(3) 0.21438(18) 0.73005(14) 0.0782(12) Uani 1 1 d . . .
H56A H 0.3188 0.2167 0.7536 0.117 Uiso 1 1 calc R . .
H56B H 0.3714 0.2573 0.7156 0.117 Uiso 1 1 calc R . .
H56C H 0.4330 0.2023 0.7428 0.117 Uiso 1 1 calc R . .
C57 C 0.4827(3) 0.1796(3) 0.64214(19) 0.1112(18) Uani 1 1 d . . .
H57A H 0.5038 0.1593 0.6146 0.167 Uiso 1 1 calc R . .
H57B H 0.5356 0.1743 0.6652 0.167 Uiso 1 1 calc R . .
H57C H 0.4700 0.2265 0.6371 0.167 Uiso 1 1 calc R . .
C58 C 0.3843(5) 0.0465(3) 0.59991(19) 0.142(3) Uani 1 1 d . . .
H58A H 0.4375 0.0713 0.5860 0.213 Uiso 1 1 calc R . .
H58B H 0.3299 0.0380 0.5780 0.213 Uiso 1 1 calc R . .
H58C H 0.4112 0.0046 0.6110 0.213 Uiso 1 1 calc R . .
C59 C 0.2109(4) -0.00043(18) 0.6617(2) 0.132(2) Uani 1 1 d . . .
H59A H 0.1608 -0.0032 0.6844 0.198 Uiso 1 1 calc R . .
H59B H 0.2586 -0.0367 0.6655 0.198 Uiso 1 1 calc R . .
H59C H 0.1777 -0.0032 0.6323 0.198 Uiso 1 1 calc R . .
C60 C 0.1936(3) 0.1012(2) 0.74225(14) 0.0907(14) Uani 1 1 d . . .
H60A H 0.1493 0.0635 0.7368 0.136 Uiso 1 1 calc R . .
H60B H 0.1535 0.1405 0.7475 0.136 Uiso 1 1 calc R . .
H60C H 0.2375 0.0926 0.7683 0.136 Uiso 1 1 calc R . .
C61 C 0.1320(2) 0.30085(15) 0.58708(10) 0.0487(7) Uani 1 1 d . . .
H61A H 0.1378 0.3414 0.6051 0.058 Uiso 1 1 calc R . .
H61B H 0.1199 0.3139 0.5558 0.058 Uiso 1 1 calc R . .
C62 C 0.0424(2) 0.25919(15) 0.60251(10) 0.0455(7) Uani 1 1 d . . .
H62A H 0.0226 0.2265 0.5795 0.055 Uiso 1 1 calc R . .
H62B H -0.0158 0.2880 0.6076 0.055 Uiso 1 1 calc R . .
C63 C 0.3463(2) 0.31536(15) 0.61191(11) 0.0479(7) Uani 1 1 d . . .
C64 C 0.3353(3) 0.34498(15) 0.65405(12) 0.0532(8) Uani 1 1 d . . .
H64 H 0.2794 0.3343 0.6711 0.064 Uiso 1 1 calc R . .
C65 C 0.4074(3) 0.39024(17) 0.67044(14) 0.0691(10) Uani 1 1 d . . .
H65 H 0.3989 0.4106 0.6983 0.083 Uiso 1 1 calc R . .
C66 C 0.4906(3) 0.40551(18) 0.64640(17) 0.0798(12) Uani 1 1 d . . .
H66 H 0.5392 0.4354 0.6582 0.096 Uiso 1 1 calc R . .
C67 C 0.5032(3) 0.3767(2) 0.60461(17) 0.0866(13) Uani 1 1 d . . .
H67 H 0.5596 0.3876 0.5880 0.104 Uiso 1 1 calc R . .
C68 C 0.4307(3) 0.33116(19) 0.58736(14) 0.0737(11) Uani 1 1 d . . .
H68 H 0.4392 0.3114 0.5593 0.088 Uiso 1 1 calc R . .
C69 C 0.2841(3) 0.24039(17) 0.53348(11) 0.0560(8) Uani 1 1 d . . .
C70 C 0.2740(3) 0.2939(2) 0.50357(12) 0.0738(11) Uani 1 1 d . . .
H70 H 0.2511 0.3350 0.5139 0.089 Uiso 1 1 calc R . .
C71 C 0.2979(4) 0.2870(3) 0.45801(14) 0.0994(16) Uani 1 1 d . . .
H71 H 0.2901 0.3227 0.4380 0.119 Uiso 1 1 calc R . .
C72 C 0.3332(4) 0.2254(3) 0.44370(17) 0.1050(17) Uani 1 1 d . . .
H72 H 0.3501 0.2199 0.4137 0.126 Uiso 1 1 calc R . .
C73 C 0.3436(4) 0.1729(3) 0.47281(17) 0.0991(16) Uani 1 1 d . . .
H73 H 0.3678 0.1320 0.4625 0.119 Uiso 1 1 calc R . .
C74 C 0.3187(3) 0.1793(2) 0.51789(14) 0.0756(11) Uani 1 1 d . . .
H74 H 0.3252 0.1429 0.5374 0.091 Uiso 1 1 calc R . .
C75 C -0.0320(2) 0.16828(14) 0.66843(10) 0.0440(7) Uani 1 1 d . . .
C76 C -0.0408(3) 0.10042(17) 0.65829(12) 0.0632(9) Uani 1 1 d . . .
H76 H 0.0146 0.0771 0.6474 0.076 Uiso 1 1 calc R . .
C77 C -0.1320(3) 0.06775(19) 0.66446(14) 0.0709(11) Uani 1 1 d . . .
H77 H -0.1376 0.0224 0.6574 0.085 Uiso 1 1 calc R . .
C78 C -0.2133(3) 0.10029(19) 0.68060(12) 0.0658(10) Uani 1 1 d . . .
H78 H -0.2744 0.0777 0.6844 0.079 Uiso 1 1 calc R . .
C79 C -0.2044(3) 0.16819(19) 0.69155(11) 0.0615(9) Uani 1 1 d . . .
H79 H -0.2595 0.1910 0.7031 0.074 Uiso 1 1 calc R . .
C80 C -0.1142(2) 0.20138(17) 0.68529(10) 0.0534(8) Uani 1 1 d . . .
H80 H -0.1087 0.2467 0.6925 0.064 Uiso 1 1 calc R . .
C81 C 0.0844(2) 0.28437(15) 0.69725(11) 0.0486(7) Uani 1 1 d . . .
C82 C 0.1235(3) 0.2718(2) 0.74049(14) 0.0782(11) Uani 1 1 d . . .
H82 H 0.1430 0.2284 0.7484 0.094 Uiso 1 1 calc R . .
C83 C 0.1345(4) 0.3228(3) 0.77238(17) 0.1026(16) Uani 1 1 d . . .
H83 H 0.1625 0.3139 0.8011 0.123 Uiso 1 1 calc R . .
C84 C 0.1031(4) 0.3869(2) 0.76081(19) 0.0912(15) Uani 1 1 d . . .
H84 H 0.1115 0.4217 0.7815 0.109 Uiso 1 1 calc R . .
C85 C 0.0602(4) 0.39914(19) 0.71950(17) 0.0835(13) Uani 1 1 d . . .
H85 H 0.0370 0.4420 0.7122 0.100 Uiso 1 1 calc R . .
C86 C 0.0506(3) 0.34804(16) 0.68783(13) 0.0670(10) Uani 1 1 d . . .
H86 H 0.0206 0.3572 0.6595 0.080 Uiso 1 1 calc R . .
C87 C 0.1519(2) 0.11882(14) 0.59105(10) 0.0465(7) Uani 1 1 d . . .
C88 C 0.1064(2) 0.08300(15) 0.56347(10) 0.0486(7) Uani 1 1 d . . .
C89 C 0.0527(2) 0.04072(13) 0.53195(11) 0.0470(7) Uani 1 1 d . . .
C90 C 0.1035(3) -0.00864(15) 0.50823(11) 0.0563(8) Uani 1 1 d . . .
H90 H 0.1731 -0.0150 0.5137 0.068 Uiso 1 1 calc R . .
C91 C -0.0518(2) 0.04828(15) 0.52331(11) 0.0531(8) Uani 1 1 d . . .
H91 H -0.0874 0.0805 0.5390 0.064 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
C101 C101 Cl1 64(3) 3_656 . ?
C101 C101 Cl1 58(3) 3_656 3_656 ?
Cl1 C101 Cl1 121.2(12) . 3_656 ?
C101 Cl1 C101 58.8(12) . 3_656 ?
F3 P3 F6 94.2(2) . . ?
F3 P3 F1 177.8(3) . . ?
F6 P3 F1 88.1(3) . . ?
F3 P3 F5 86.2(2) . . ?
F6 P3 F5 178.4(2) . . ?
F1 P3 F5 91.5(3) . . ?
F3 P3 F4 93.9(2) . . ?
F6 P3 F4 91.12(17) . . ?
F1 P3 F4 86.0(2) . . ?
F5 P3 F4 87.34(19) . . ?
F3 P3 F2 88.9(3) . . ?
F6 P3 F2 88.8(2) . . ?
F1 P3 F2 91.3(3) . . ?
F5 P3 F2 92.7(2) . . ?
F4 P3 F2 177.2(3) . . ?
F7 P4 F11 92.0(4) . . ?
F7 P4 F12 88.5(3) . . ?
F11 P4 F12 178.1(2) . . ?
F7 P4 F8 92.9(3) . . ?
F11 P4 F8 91.2(3) . . ?
F12 P4 F8 90.6(2) . . ?
F7 P4 F9 174.6(4) . . ?
F11 P4 F9 91.7(3) . . ?
F12 P4 F9 87.7(3) . . ?
F8 P4 F9 90.9(3) . . ?
F7 P4 F10 91.5(3) . . ?
F11 P4 F10 88.1(2) . . ?
F12 P4 F10 90.02(18) . . ?
F8 P4 F10 175.6(3) . . ?
F9 P4 F10 84.7(2) . . ?
C37 Fe1 C4 86.45(12) . . ?
C37 Fe1 C5 115.80(12) . . ?
C4 Fe1 C5 39.04(11) . . ?
C37 Fe1 C3 94.60(12) . . ?
C4 Fe1 C3 38.72(11) . . ?
C5 Fe1 C3 65.05(11) . . ?
C37 Fe1 C2 131.41(12) . . ?
C4 Fe1 C2 64.28(11) . . ?
C5 Fe1 C2 64.05(11) . . ?
C3 Fe1 C2 38.54(11) . . ?
C37 Fe1 C1 150.89(11) . . ?
C4 Fe1 C1 64.49(11) . . ?
C5 Fe1 C1 38.52(11) . . ?
C3 Fe1 C1 64.19(11) . . ?
C2 Fe1 C1 37.52(11) . . ?
C37 Fe1 P1 83.92(9) . . ?
C4 Fe1 P1 145.23(9) . . ?
C5 Fe1 P1 159.21(8) . . ?
C3 Fe1 P1 109.00(9) . . ?
C2 Fe1 P1 98.45(8) . . ?
C1 Fe1 P1 120.70(8) . . ?
C37 Fe1 P2 94.55(9) . . ?
C4 Fe1 P2 130.90(9) . . ?
C5 Fe1 P2 100.70(8) . . ?
C3 Fe1 P2 165.44(9) . . ?
C2 Fe1 P2 134.02(8) . . ?
C1 Fe1 P2 103.08(8) . . ?
P1 Fe1 P2 83.22(3) . . ?
C19 P1 C13 102.69(13) . . ?
C19 P1 C11 106.51(14) . . ?
C13 P1 C11 100.26(13) . . ?
C19 P1 Fe1 118.45(9) . . ?
C13 P1 Fe1 121.58(9) . . ?
C11 P1 Fe1 105.10(10) . . ?
C31 P2 C25 102.33(13) . . ?
C31 P2 C12 105.66(14) . . ?
C25 P2 C12 103.38(15) . . ?
C31 P2 Fe1 118.55(10) . . ?
C25 P2 Fe1 116.11(10) . . ?
C12 P2 Fe1 109.31(10) . . ?
C2 C1 C5 107.8(2) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 C6 125.2(3) . . ?
C2 C1 Fe1 71.10(16) . . ?
C5 C1 Fe1 68.56(16) . . ?
C6 C1 Fe1 135.0(2) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 C7 126.0(3) . . ?
C3 C2 C7 124.7(3) . . ?
C1 C2 Fe1 71.38(16) . . ?
C3 C2 Fe1 68.52(15) . . ?
C7 C2 Fe1 135.1(2) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C8 126.5(3) . . ?
C4 C3 C8 125.2(3) . . ?
C2 C3 Fe1 72.94(15) . . ?
C4 C3 Fe1 70.68(16) . . ?
C8 C3 Fe1 125.9(2) . . ?
C5 C4 C3 107.8(2) . . ?
C5 C4 C9 125.2(3) . . ?
C3 C4 C9 126.5(3) . . ?
C5 C4 Fe1 70.61(15) . . ?
C3 C4 Fe1 70.60(15) . . ?
C9 C4 Fe1 130.6(2) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 124.2(3) . . ?
C1 C5 C10 126.4(3) . . ?
C4 C5 Fe1 70.36(16) . . ?
C1 C5 Fe1 72.92(16) . . ?
C10 C5 Fe1 133.4(2) . . ?
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 106.3(2) . . ?
C12 C11 H11A 110.5 . . ?
P1 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
P1 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C11 C12 P2 109.5(2) . . ?
C11 C12 H12A 109.8 . . ?
P2 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
P2 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 P1 121.0(2) . . ?
C18 C13 P1 119.9(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 P1 121.8(2) . . ?
C20 C19 P1 120.1(2) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.0(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 C26 118.4(3) . . ?
C30 C25 P2 123.0(2) . . ?
C26 C25 P2 118.7(3) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C25 C30 C29 121.6(3) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 P2 119.0(2) . . ?
C36 C31 P2 122.1(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 Fe1 169.8(3) . . ?
C37 C38 C39 172.9(3) . . ?
C40 C39 C41 117.1(3) . . ?
C40 C39 C38 121.0(3) . . ?
C41 C39 C38 121.9(3) . . ?
C41 C40 C39 122.1(3) 3_466 . ?
C41 C40 H40 118.9 3_466 . ?
C39 C40 H40 118.9 . . ?
C40 C41 C39 120.7(3) 3_466 . ?
C40 C41 H41 119.6 3_466 . ?
C39 C41 H41 119.6 . . ?
C87 Fe2 C53 92.57(14) . . ?
C87 Fe2 C54 89.74(13) . . ?
C53 Fe2 C54 38.07(16) . . ?
C87 Fe2 C55 121.11(13) . . ?
C53 Fe2 C55 64.70(16) . . ?
C54 Fe2 C55 38.65(14) . . ?
C87 Fe2 C52 127.45(15) . . ?
C53 Fe2 C52 38.57(15) . . ?
C54 Fe2 C52 63.75(15) . . ?
C55 Fe2 C52 64.18(14) . . ?
C87 Fe2 C51 153.52(12) . . ?
C53 Fe2 C51 64.48(14) . . ?
C54 Fe2 C51 64.15(12) . . ?
C55 Fe2 C51 38.53(12) . . ?
C52 Fe2 C51 38.06(14) . . ?
C87 Fe2 P52 87.81(9) . . ?
C53 Fe2 P52 160.26(14) . . ?
C54 Fe2 P52 122.23(14) . . ?
C55 Fe2 P52 98.37(10) . . ?
C52 Fe2 P52 144.70(12) . . ?
C51 Fe2 P52 109.25(10) . . ?
C87 Fe2 P51 90.71(9) . . ?
C53 Fe2 P51 116.21(14) . . ?
C54 Fe2 P51 154.26(14) . . ?
C55 Fe2 P51 148.12(10) . . ?
C52 Fe2 P51 96.18(10) . . ?
C51 Fe2 P51 110.73(9) . . ?
P52 Fe2 P51 83.51(3) . . ?
C63 P51 C69 102.39(15) . . ?
C63 P51 C61 103.64(14) . . ?
C69 P51 C61 101.93(15) . . ?
C63 P51 Fe2 118.14(11) . . ?
C69 P51 Fe2 119.58(12) . . ?
C61 P51 Fe2 108.96(10) . . ?
C62 P52 C75 102.53(13) . . ?
C62 P52 C81 103.30(15) . . ?
C75 P52 C81 103.31(14) . . ?
C62 P52 Fe2 104.29(10) . . ?
C75 P52 Fe2 119.58(10) . . ?
C81 P52 Fe2 121.17(10) . . ?
C52 C51 C55 108.0(3) . . ?
C52 C51 C56 124.4(3) . . ?
C55 C51 C56 126.2(4) . . ?
C52 C51 Fe2 70.77(19) . . ?
C55 C51 Fe2 70.50(17) . . ?
C56 C51 Fe2 135.1(2) . . ?
C53 C52 C51 108.6(3) . . ?
C53 C52 C57 124.9(4) . . ?
C51 C52 C57 125.8(4) . . ?
C53 C52 Fe2 70.3(2) . . ?
C51 C52 Fe2 71.17(18) . . ?
C57 C52 Fe2 132.1(3) . . ?
C54 C53 C52 107.3(3) . . ?
C54 C53 C58 125.0(5) . . ?
C52 C53 C58 127.1(5) . . ?
C54 C53 Fe2 71.0(2) . . ?
C52 C53 Fe2 71.16(19) . . ?
C58 C53 Fe2 129.5(3) . . ?
C53 C54 C55 109.1(3) . . ?
C53 C54 C59 124.8(5) . . ?
C55 C54 C59 125.7(5) . . ?
C53 C54 Fe2 70.9(2) . . ?
C55 C54 Fe2 71.01(18) . . ?
C59 C54 Fe2 129.4(3) . . ?
C54 C55 C51 106.9(3) . . ?
C54 C55 C60 124.3(4) . . ?
C51 C55 C60 127.8(4) . . ?
C54 C55 Fe2 70.3(2) . . ?
C51 C55 Fe2 70.97(18) . . ?
C60 C55 Fe2 132.9(3) . . ?
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 110.8(2) . . ?
C62 C61 H61A 109.5 . . ?
P51 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
P51 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 P52 108.06(19) . . ?
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 . . ?
C68 C63 C64 119.2(3) . . ?
C68 C63 P51 122.3(3) . . ?
C64 C63 P51 118.4(2) . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.9(4) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C65 C66 C67 120.1(4) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 119.7(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 120.1(4) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C74 119.1(3) . . ?
C70 C69 P51 119.2(3) . . ?
C74 C69 P51 121.7(3) . . ?
C69 C70 C71 121.2(4) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 118.1(5) . . ?
C72 C71 H71 121.0 . . ?
C70 C71 H71 120.9 . . ?
C73 C72 C71 121.0(4) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 121.0(5) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C69 C74 C73 119.6(4) . . ?
C69 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C80 C75 C76 119.1(3) . . ?
C80 C75 P52 119.0(2) . . ?
C76 C75 P52 121.6(3) . . ?
C75 C76 C77 119.7(4) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 121.3(3) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C77 C78 C79 119.2(3) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C80 C79 C78 120.0(3) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C75 120.6(3) . . ?
C79 C80 H80 119.7 . . ?
C75 C80 H80 119.7 . . ?
C86 C81 C82 117.5(3) . . ?
C86 C81 P52 123.2(3) . . ?
C82 C81 P52 119.3(3) . . ?
C83 C82 C81 121.4(4) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 119.0(4) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C85 C84 C83 120.1(4) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C84 C85 C86 120.3(4) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.8 . . ?
C81 C86 C85 121.5(4) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
C88 C87 Fe2 171.2(3) . . ?
C87 C88 C89 179.0(4) . . ?
C91 C89 C90 118.0(3) . . ?
C91 C89 C88 121.0(3) . . ?
C90 C89 C88 121.0(3) . . ?
C91 C90 C89 120.9(3) 3_556 . ?
C91 C90 H90 119.5 3_556 . ?
C89 C90 H90 119.5 . . ?
C90 C91 C89 121.1(3) 3_556 . ?
C90 C91 H91 119.5 3_556 . ?
C89 C91 H91 119.5 . . ?
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 C101 1.52(3) 3_656 ?
C101 Cl1 1.50(5) . ?
C101 Cl1 1.59(5) 3_656 ?
Cl1 C101 1.59(5) 3_656 ?
P3 F3 1.528(3) . ?
P3 F6 1.545(3) . ?
P3 F1 1.530(4) . ?
P3 F5 1.558(3) . ?
P3 F4 1.553(3) . ?
P3 F2 1.554(3) . ?
P4 F7 1.475(4) . ?
P4 F11 1.526(3) . ?
P4 F12 1.528(3) . ?
P4 F8 1.512(4) . ?
P4 F9 1.538(4) . ?
P4 F10 1.602(3) . ?
Fe1 C37 1.881(3) . ?
Fe1 C4 2.132(3) . ?
Fe1 C5 2.135(3) . ?
Fe1 C3 2.131(3) . ?
Fe1 C2 2.189(3) . ?
Fe1 C1 2.193(3) . ?
Fe1 P1 2.2455(8) . ?
Fe1 P2 2.2727(8) . ?
P1 C19 1.818(3) . ?
P1 C13 1.834(3) . ?
P1 C11 1.835(3) . ?
P2 C31 1.826(3) . ?
P2 C25 1.827(3) . ?
P2 C12 1.845(3) . ?
C1 C2 1.409(4) . ?
C1 C5 1.429(4) . ?
C1 C6 1.497(4) . ?
C2 C3 1.427(4) . ?
C2 C7 1.505(4) . ?
C3 C4 1.413(4) . ?
C3 C8 1.502(4) . ?
C4 C5 1.426(4) . ?
C4 C9 1.496(4) . ?
C5 C10 1.503(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 1.510(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.375(4) . ?
C13 C18 1.390(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.368(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.372(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.365(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.391(4) . ?
C31 C36 1.392(4) . ?
C32 C33 1.377(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.205(4) . ?
C38 C39 1.434(4) . ?
C39 C40 1.366(4) . ?
C39 C41 1.375(4) . ?
C40 C41 1.371(5) 3_466 ?
C40 H40 0.9300 . ?
C41 C40 1.371(5) 3_466 ?
C41 H41 0.9300 . ?
Fe2 C87 1.875(3) . ?
Fe2 C53 2.147(3) . ?
Fe2 C54 2.149(3) . ?
Fe2 C55 2.157(3) . ?
Fe2 C52 2.158(3) . ?
Fe2 C51 2.164(3) . ?
Fe2 P52 2.2724(9) . ?
Fe2 P51 2.2897(9) . ?
P51 C63 1.828(3) . ?
P51 C69 1.836(3) . ?
P51 C61 1.849(3) . ?
P52 C62 1.835(3) . ?
P52 C75 1.835(3) . ?
P52 C81 1.841(3) . ?
C51 C52 1.409(5) . ?
C51 C55 1.426(5) . ?
C51 C56 1.503(5) . ?
C52 C53 1.422(5) . ?
C52 C57 1.509(6) . ?
C53 C54 1.401(6) . ?
C53 C58 1.493(6) . ?
C54 C55 1.425(5) . ?
C54 C59 1.501(5) . ?
C55 C60 1.501(5) . ?
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 1.523(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C68 1.383(5) . ?
C63 C64 1.393(5) . ?
C64 C65 1.381(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.361(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.397(5) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.390(5) . ?
C69 C74 1.384(5) . ?
C70 C71 1.404(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.384(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.360(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.393(6) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C80 1.374(4) . ?
C75 C76 1.390(4) . ?
C76 C77 1.380(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.350(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.396(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.374(4) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C86 1.370(5) . ?
C81 C82 1.384(5) . ?
C82 C83 1.392(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.381(7) . ?
C83 H83 0.9300 . ?
C84 C85 1.349(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.387(5) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.223(4) . ?
C88 C89 1.424(4) . ?
C89 C91 1.392(4) . ?
C89 C90 1.393(4) . ?
C90 C91 1.381(4) 3_556 ?
C90 H90 0.9300 . ?
C91 C90 1.381(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 0.003(6) 3_656 . . 3_656 ?
C37 Fe1 P1 C19 56.33(14) . . . . ?
C4 Fe1 P1 C19 -18.45(19) . . . . ?
C5 Fe1 P1 C19 -106.0(3) . . . . ?
C3 Fe1 P1 C19 -36.46(14) . . . . ?
C2 Fe1 P1 C19 -74.72(14) . . . . ?
C1 Fe1 P1 C19 -107.13(14) . . . . ?
P2 Fe1 P1 C19 151.66(12) . . . . ?
C37 Fe1 P1 C13 -174.90(14) . . . . ?
C4 Fe1 P1 C13 110.32(18) . . . . ?
C5 Fe1 P1 C13 22.8(3) . . . . ?
C3 Fe1 P1 C13 92.31(14) . . . . ?
C2 Fe1 P1 C13 54.05(13) . . . . ?
C1 Fe1 P1 C13 21.65(14) . . . . ?
P2 Fe1 P1 C13 -79.57(11) . . . . ?
C37 Fe1 P1 C11 -62.42(13) . . . . ?
C4 Fe1 P1 C11 -137.20(17) . . . . ?
C5 Fe1 P1 C11 135.3(2) . . . . ?
C3 Fe1 P1 C11 -155.21(13) . . . . ?
C2 Fe1 P1 C11 166.53(13) . . . . ?
C1 Fe1 P1 C11 134.12(13) . . . . ?
P2 Fe1 P1 C11 32.91(10) . . . . ?
C37 Fe1 P2 C31 -165.38(14) . . . . ?
C4 Fe1 P2 C31 -76.14(16) . . . . ?
C5 Fe1 P2 C31 -48.04(14) . . . . ?
C3 Fe1 P2 C31 -36.6(4) . . . . ?
C2 Fe1 P2 C31 16.08(16) . . . . ?
C1 Fe1 P2 C31 -8.71(14) . . . . ?
P1 Fe1 P2 C31 111.31(12) . . . . ?
C37 Fe1 P2 C25 -42.87(15) . . . . ?
C4 Fe1 P2 C25 46.37(16) . . . . ?
C5 Fe1 P2 C25 74.48(14) . . . . ?
C3 Fe1 P2 C25 85.9(4) . . . . ?
C2 Fe1 P2 C25 138.59(16) . . . . ?
C1 Fe1 P2 C25 113.80(14) . . . . ?
P1 Fe1 P2 C25 -126.18(12) . . . . ?
C37 Fe1 P2 C12 73.54(14) . . . . ?
C4 Fe1 P2 C12 162.78(15) . . . . ?
C5 Fe1 P2 C12 -169.11(14) . . . . ?
C3 Fe1 P2 C12 -157.7(4) . . . . ?
C2 Fe1 P2 C12 -105.00(15) . . . . ?
C1 Fe1 P2 C12 -129.79(14) . . . . ?
P1 Fe1 P2 C12 -9.77(11) . . . . ?
C37 Fe1 C1 C2 -83.9(3) . . . . ?
C4 Fe1 C1 C2 -80.33(18) . . . . ?
C5 Fe1 C1 C2 -118.8(2) . . . . ?
C3 Fe1 C1 C2 -37.17(16) . . . . ?
P1 Fe1 C1 C2 60.50(17) . . . . ?
P2 Fe1 C1 C2 150.33(14) . . . . ?
C37 Fe1 C1 C5 34.9(3) . . . . ?
C4 Fe1 C1 C5 38.52(17) . . . . ?
C3 Fe1 C1 C5 81.68(18) . . . . ?
C2 Fe1 C1 C5 118.8(2) . . . . ?
P1 Fe1 C1 C5 179.35(14) . . . . ?
P2 Fe1 C1 C5 -90.82(16) . . . . ?
C37 Fe1 C1 C6 153.8(3) . . . . ?
C4 Fe1 C1 C6 157.4(4) . . . . ?
C5 Fe1 C1 C6 118.9(4) . . . . ?
C3 Fe1 C1 C6 -159.4(4) . . . . ?
C2 Fe1 C1 C6 -122.3(4) . . . . ?
P1 Fe1 C1 C6 -61.8(3) . . . . ?
P2 Fe1 C1 C6 28.1(3) . . . . ?
C5 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C2 C3 -168.7(3) . . . . ?
Fe1 C1 C2 C3 58.81(19) . . . . ?
C5 C1 C2 C7 168.3(3) . . . . ?
C6 C1 C2 C7 -0.3(5) . . . . ?
Fe1 C1 C2 C7 -132.7(3) . . . . ?
C5 C1 C2 Fe1 -58.92(19) . . . . ?
C6 C1 C2 Fe1 132.5(3) . . . . ?
C37 Fe1 C2 C1 139.83(18) . . . . ?
C4 Fe1 C2 C1 80.93(18) . . . . ?
C5 Fe1 C2 C1 37.35(16) . . . . ?
C3 Fe1 C2 C1 119.2(2) . . . . ?
P1 Fe1 C2 C1 -130.84(15) . . . . ?
P2 Fe1 C2 C1 -42.11(19) . . . . ?
C37 Fe1 C2 C3 20.7(2) . . . . ?
C4 Fe1 C2 C3 -38.25(18) . . . . ?
C5 Fe1 C2 C3 -81.83(19) . . . . ?
C1 Fe1 C2 C3 -119.2(2) . . . . ?
P1 Fe1 C2 C3 109.98(17) . . . . ?
P2 Fe1 C2 C3 -161.29(14) . . . . ?
C37 Fe1 C2 C7 -97.5(3) . . . . ?
C4 Fe1 C2 C7 -156.4(4) . . . . ?
C5 Fe1 C2 C7 160.0(4) . . . . ?
C3 Fe1 C2 C7 -118.2(4) . . . . ?
C1 Fe1 C2 C7 122.7(4) . . . . ?
P1 Fe1 C2 C7 -8.2(3) . . . . ?
P2 Fe1 C2 C7 80.6(3) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C7 C2 C3 C4 -166.9(3) . . . . ?
Fe1 C2 C3 C4 62.31(19) . . . . ?
C1 C2 C3 C8 177.1(3) . . . . ?
C7 C2 C3 C8 8.4(5) . . . . ?
Fe1 C2 C3 C8 -122.4(3) . . . . ?
C1 C2 C3 Fe1 -60.59(19) . . . . ?
C7 C2 C3 Fe1 130.8(3) . . . . ?
C37 Fe1 C3 C2 -164.61(18) . . . . ?
C4 Fe1 C3 C2 116.9(2) . . . . ?
C5 Fe1 C3 C2 79.02(19) . . . . ?
C1 Fe1 C3 C2 36.20(17) . . . . ?
P1 Fe1 C3 C2 -79.47(17) . . . . ?
P2 Fe1 C3 C2 66.6(4) . . . . ?
C37 Fe1 C3 C4 78.49(18) . . . . ?
C5 Fe1 C3 C4 -37.88(17) . . . . ?
C2 Fe1 C3 C4 -116.9(2) . . . . ?
C1 Fe1 C3 C4 -80.70(18) . . . . ?
P1 Fe1 C3 C4 163.63(15) . . . . ?
P2 Fe1 C3 C4 -50.3(4) . . . . ?
C37 Fe1 C3 C8 -41.5(3) . . . . ?
C4 Fe1 C3 C8 -120.0(3) . . . . ?
C5 Fe1 C3 C8 -157.8(3) . . . . ?
C2 Fe1 C3 C8 123.1(4) . . . . ?
C1 Fe1 C3 C8 159.3(3) . . . . ?
P1 Fe1 C3 C8 43.7(3) . . . . ?
P2 Fe1 C3 C8 -170.3(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C8 C3 C4 C5 -178.1(3) . . . . ?
Fe1 C3 C4 C5 61.13(19) . . . . ?
C2 C3 C4 C9 169.5(3) . . . . ?
C8 C3 C4 C9 -5.9(5) . . . . ?
Fe1 C3 C4 C9 -126.7(3) . . . . ?
C2 C3 C4 Fe1 -63.78(19) . . . . ?
C8 C3 C4 Fe1 120.8(3) . . . . ?
C37 Fe1 C4 C5 140.24(19) . . . . ?
C3 Fe1 C4 C5 -117.9(2) . . . . ?
C2 Fe1 C4 C5 -79.80(19) . . . . ?
C1 Fe1 C4 C5 -38.01(17) . . . . ?
P1 Fe1 C4 C5 -145.74(15) . . . . ?
P2 Fe1 C4 C5 47.3(2) . . . . ?
C37 Fe1 C4 C3 -101.88(18) . . . . ?
C5 Fe1 C4 C3 117.9(2) . . . . ?
C2 Fe1 C4 C3 38.08(17) . . . . ?
C1 Fe1 C4 C3 79.87(18) . . . . ?
P1 Fe1 C4 C3 -27.9(2) . . . . ?
P2 Fe1 C4 C3 165.18(14) . . . . ?
C37 Fe1 C4 C9 20.0(3) . . . . ?
C5 Fe1 C4 C9 -120.2(4) . . . . ?
C3 Fe1 C4 C9 121.9(4) . . . . ?
C2 Fe1 C4 C9 160.0(4) . . . . ?
C1 Fe1 C4 C9 -158.2(4) . . . . ?
P1 Fe1 C4 C9 94.0(3) . . . . ?
P2 Fe1 C4 C9 -72.9(3) . . . . ?
C3 C4 C5 C1 2.6(3) . . . . ?
C9 C4 C5 C1 -169.7(3) . . . . ?
Fe1 C4 C5 C1 63.70(19) . . . . ?
C3 C4 C5 C10 169.1(3) . . . . ?
C9 C4 C5 C10 -3.2(5) . . . . ?
Fe1 C4 C5 C10 -129.7(3) . . . . ?
C3 C4 C5 Fe1 -61.13(19) . . . . ?
C9 C4 C5 Fe1 126.6(3) . . . . ?
C2 C1 C5 C4 -1.5(3) . . . . ?
C6 C1 C5 C4 167.2(3) . . . . ?
Fe1 C1 C5 C4 -62.04(19) . . . . ?
C2 C1 C5 C10 -167.7(3) . . . . ?
C6 C1 C5 C10 1.0(5) . . . . ?
Fe1 C1 C5 C10 131.8(3) . . . . ?
C2 C1 C5 Fe1 60.52(19) . . . . ?
C6 C1 C5 Fe1 -130.8(3) . . . . ?
C37 Fe1 C5 C4 -45.1(2) . . . . ?
C3 Fe1 C5 C4 37.58(17) . . . . ?
C2 Fe1 C5 C4 80.43(19) . . . . ?
C1 Fe1 C5 C4 116.8(2) . . . . ?
P1 Fe1 C5 C4 115.2(2) . . . . ?
P2 Fe1 C5 C4 -145.58(16) . . . . ?
C37 Fe1 C5 C1 -161.97(17) . . . . ?
C4 Fe1 C5 C1 -116.8(2) . . . . ?
C3 Fe1 C5 C1 -79.25(18) . . . . ?
C2 Fe1 C5 C1 -36.39(16) . . . . ?
P1 Fe1 C5 C1 -1.6(3) . . . . ?
P2 Fe1 C5 C1 97.60(15) . . . . ?
C37 Fe1 C5 C10 73.8(3) . . . . ?
C4 Fe1 C5 C10 118.9(4) . . . . ?
C3 Fe1 C5 C10 156.5(4) . . . . ?
C2 Fe1 C5 C10 -160.7(4) . . . . ?
C1 Fe1 C5 C10 -124.3(4) . . . . ?
P1 Fe1 C5 C10 -125.9(3) . . . . ?
P2 Fe1 C5 C10 -26.7(3) . . . . ?
C19 P1 C11 C12 177.9(2) . . . . ?
C13 P1 C11 C12 71.2(2) . . . . ?
Fe1 P1 C11 C12 -55.7(2) . . . . ?
P1 C11 C12 P2 48.0(2) . . . . ?
C31 P2 C12 C11 -150.0(2) . . . . ?
C25 P2 C12 C11 102.8(2) . . . . ?
Fe1 P2 C12 C11 -21.4(2) . . . . ?
C19 P1 C13 C14 137.9(2) . . . . ?
C11 P1 C13 C14 -112.4(2) . . . . ?
Fe1 P1 C13 C14 2.6(3) . . . . ?
C19 P1 C13 C18 -46.5(3) . . . . ?
C11 P1 C13 C18 63.1(3) . . . . ?
Fe1 P1 C13 C18 178.1(2) . . . . ?
C18 C13 C14 C15 -1.2(4) . . . . ?
P1 C13 C14 C15 174.3(2) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C16 C17 C18 C13 -0.4(6) . . . . ?
C14 C13 C18 C17 0.6(5) . . . . ?
P1 C13 C18 C17 -175.0(3) . . . . ?
C13 P1 C19 C24 133.1(3) . . . . ?
C11 P1 C19 C24 28.2(3) . . . . ?
Fe1 P1 C19 C24 -89.8(3) . . . . ?
C13 P1 C19 C20 -47.5(3) . . . . ?
C11 P1 C19 C20 -152.4(2) . . . . ?
Fe1 P1 C19 C20 89.6(2) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
P1 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C20 C19 C24 C23 0.2(5) . . . . ?
P1 C19 C24 C23 179.7(3) . . . . ?
C22 C23 C24 C19 -1.1(5) . . . . ?
C31 P2 C25 C30 123.2(3) . . . . ?
C12 P2 C25 C30 -127.2(3) . . . . ?
Fe1 P2 C25 C30 -7.5(3) . . . . ?
C31 P2 C25 C26 -57.6(3) . . . . ?
C12 P2 C25 C26 52.0(3) . . . . ?
Fe1 P2 C25 C26 171.7(2) . . . . ?
C30 C25 C26 C27 1.8(6) . . . . ?
P2 C25 C26 C27 -177.4(3) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C26 C25 C30 C29 -2.0(5) . . . . ?
P2 C25 C30 C29 177.2(3) . . . . ?
C28 C29 C30 C25 0.7(6) . . . . ?
C25 P2 C31 C32 -41.7(3) . . . . ?
C12 P2 C31 C32 -149.6(2) . . . . ?
Fe1 P2 C31 C32 87.5(2) . . . . ?
C25 P2 C31 C36 146.6(3) . . . . ?
C12 P2 C31 C36 38.7(3) . . . . ?
Fe1 P2 C31 C36 -84.2(3) . . . . ?
C36 C31 C32 C33 2.4(5) . . . . ?
P2 C31 C32 C33 -169.6(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 1.7(6) . . . . ?
C32 C31 C36 C35 -1.9(5) . . . . ?
P2 C31 C36 C35 169.8(3) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C4 Fe1 C37 C38 11.6(15) . . . . ?
C5 Fe1 C37 C38 38.2(15) . . . . ?
C3 Fe1 C37 C38 -26.3(15) . . . . ?
C2 Fe1 C37 C38 -39.0(15) . . . . ?
C1 Fe1 C37 C38 14.8(16) . . . . ?
P1 Fe1 C37 C38 -135.0(15) . . . . ?
P2 Fe1 C37 C38 142.4(15) . . . . ?
Fe1 C37 C38 C39 -31(4) . . . . ?
C37 C38 C39 C40 -14(3) . . . . ?
C37 C38 C39 C41 165(3) . . . . ?
C41 C39 C40 C41 -1.5(7) . . . 3_466 ?
C38 C39 C40 C41 177.8(4) . . . 3_466 ?
C40 C39 C41 C40 1.5(7) . . . 3_466 ?
C38 C39 C41 C40 -177.8(4) . . . 3_466 ?
C87 Fe2 P51 C63 -168.23(15) . . . . ?
C53 Fe2 P51 C63 -75.01(17) . . . . ?
C54 Fe2 P51 C63 -77.3(3) . . . . ?
C55 Fe2 P51 C63 8.6(2) . . . . ?
C52 Fe2 P51 C63 -40.42(16) . . . . ?
C51 Fe2 P51 C63 -4.11(16) . . . . ?
P52 Fe2 P51 C63 104.06(12) . . . . ?
C87 Fe2 P51 C69 -42.55(16) . . . . ?
C53 Fe2 P51 C69 50.67(18) . . . . ?
C54 Fe2 P51 C69 48.3(3) . . . . ?
C55 Fe2 P51 C69 134.3(2) . . . . ?
C52 Fe2 P51 C69 85.26(17) . . . . ?
C51 Fe2 P51 C69 121.57(16) . . . . ?
P52 Fe2 P51 C69 -130.26(13) . . . . ?
C87 Fe2 P51 C61 73.96(15) . . . . ?
C53 Fe2 P51 C61 167.18(16) . . . . ?
C54 Fe2 P51 C61 164.9(2) . . . . ?
C55 Fe2 P51 C61 -109.2(2) . . . . ?
C52 Fe2 P51 C61 -158.23(16) . . . . ?
C51 Fe2 P51 C61 -121.92(15) . . . . ?
P52 Fe2 P51 C61 -13.75(11) . . . . ?
C87 Fe2 P52 C62 -56.60(13) . . . . ?
C53 Fe2 P52 C62 -148.1(3) . . . . ?
C54 Fe2 P52 C62 -144.91(15) . . . . ?
C55 Fe2 P52 C62 -177.73(13) . . . . ?
C52 Fe2 P52 C62 125.9(2) . . . . ?
C51 Fe2 P52 C62 144.10(13) . . . . ?
P51 Fe2 P52 C62 34.37(10) . . . . ?
C87 Fe2 P52 C75 57.10(14) . . . . ?
C53 Fe2 P52 C75 -34.4(3) . . . . ?
C54 Fe2 P52 C75 -31.21(16) . . . . ?
C55 Fe2 P52 C75 -64.03(14) . . . . ?
C52 Fe2 P52 C75 -120.4(2) . . . . ?
C51 Fe2 P52 C75 -102.20(14) . . . . ?
P51 Fe2 P52 C75 148.07(11) . . . . ?
C87 Fe2 P52 C81 -172.16(15) . . . . ?
C53 Fe2 P52 C81 96.3(3) . . . . ?
C54 Fe2 P52 C81 99.53(17) . . . . ?
C55 Fe2 P52 C81 66.71(15) . . . . ?
C52 Fe2 P52 C81 10.4(2) . . . . ?
C51 Fe2 P52 C81 28.54(16) . . . . ?
P51 Fe2 P52 C81 -81.19(12) . . . . ?
C87 Fe2 C51 C52 69.4(4) . . . . ?
C53 Fe2 C51 C52 37.3(2) . . . . ?
C54 Fe2 C51 C52 79.7(2) . . . . ?
C55 Fe2 C51 C52 118.0(3) . . . . ?
P52 Fe2 C51 C52 -162.99(19) . . . . ?
P51 Fe2 C51 C52 -72.7(2) . . . . ?
C87 Fe2 C51 C55 -48.6(4) . . . . ?
C53 Fe2 C51 C55 -80.7(2) . . . . ?
C54 Fe2 C51 C55 -38.3(2) . . . . ?
C52 Fe2 C51 C55 -118.0(3) . . . . ?
P52 Fe2 C51 C55 79.0(2) . . . . ?
P51 Fe2 C51 C55 169.21(19) . . . . ?
C87 Fe2 C51 C56 -170.8(3) . . . . ?
C53 Fe2 C51 C56 157.1(4) . . . . ?
C54 Fe2 C51 C56 -160.5(4) . . . . ?
C55 Fe2 C51 C56 -122.2(5) . . . . ?
C52 Fe2 C51 C56 119.8(5) . . . . ?
P52 Fe2 C51 C56 -43.2(4) . . . . ?
P51 Fe2 C51 C56 47.1(4) . . . . ?
C55 C51 C52 C53 0.4(4) . . . . ?
C56 C51 C52 C53 167.4(3) . . . . ?
Fe2 C51 C52 C53 -60.6(2) . . . . ?
C55 C51 C52 C57 -170.1(3) . . . . ?
C56 C51 C52 C57 -3.2(5) . . . . ?
Fe2 C51 C52 C57 128.9(4) . . . . ?
C55 C51 C52 Fe2 61.0(2) . . . . ?
C56 C51 C52 Fe2 -132.0(3) . . . . ?
C87 Fe2 C52 C53 -29.5(3) . . . . ?
C54 Fe2 C52 C53 37.9(2) . . . . ?
C55 Fe2 C52 C53 81.1(3) . . . . ?
C51 Fe2 C52 C53 118.7(3) . . . . ?
P52 Fe2 C52 C53 147.3(2) . . . . ?
P51 Fe2 C52 C53 -125.2(2) . . . . ?
C87 Fe2 C52 C51 -148.3(2) . . . . ?
C53 Fe2 C52 C51 -118.7(3) . . . . ?
C54 Fe2 C52 C51 -80.9(2) . . . . ?
C55 Fe2 C52 C51 -37.6(2) . . . . ?
P52 Fe2 C52 C51 28.6(3) . . . . ?
P51 Fe2 C52 C51 116.05(19) . . . . ?
C87 Fe2 C52 C57 90.1(5) . . . . ?
C53 Fe2 C52 C57 119.6(6) . . . . ?
C54 Fe2 C52 C57 157.5(5) . . . . ?
C55 Fe2 C52 C57 -159.3(5) . . . . ?
C51 Fe2 C52 C57 -121.6(5) . . . . ?
P52 Fe2 C52 C57 -93.1(5) . . . . ?
P51 Fe2 C52 C57 -5.6(5) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C57 C52 C53 C54 169.6(3) . . . . ?
Fe2 C52 C53 C54 -62.2(2) . . . . ?
C51 C52 C53 C58 -173.1(4) . . . . ?
C57 C52 C53 C58 -2.4(6) . . . . ?
Fe2 C52 C53 C58 125.8(4) . . . . ?
C51 C52 C53 Fe2 61.1(2) . . . . ?
C57 C52 C53 Fe2 -128.2(4) . . . . ?
C87 Fe2 C53 C54 -86.3(2) . . . . ?
C55 Fe2 C53 C54 37.1(2) . . . . ?
C52 Fe2 C53 C54 116.8(3) . . . . ?
C51 Fe2 C53 C54 80.0(2) . . . . ?
P52 Fe2 C53 C54 4.4(5) . . . . ?
P51 Fe2 C53 C54 -178.36(18) . . . . ?
C87 Fe2 C53 C52 156.9(2) . . . . ?
C54 Fe2 C53 C52 -116.8(3) . . . . ?
C55 Fe2 C53 C52 -79.6(2) . . . . ?
C51 Fe2 C53 C52 -36.8(2) . . . . ?
P52 Fe2 C53 C52 -112.4(4) . . . . ?
P51 Fe2 C53 C52 64.9(2) . . . . ?
C87 Fe2 C53 C58 33.9(5) . . . . ?
C54 Fe2 C53 C58 120.2(6) . . . . ?
C55 Fe2 C53 C58 157.4(6) . . . . ?
C52 Fe2 C53 C58 -123.0(6) . . . . ?
C51 Fe2 C53 C58 -159.8(6) . . . . ?
P52 Fe2 C53 C58 124.6(5) . . . . ?
P51 Fe2 C53 C58 -58.1(6) . . . . ?
C52 C53 C54 C55 1.3(4) . . . . ?
C58 C53 C54 C55 173.5(4) . . . . ?
Fe2 C53 C54 C55 -61.0(2) . . . . ?
C52 C53 C54 C59 -172.4(3) . . . . ?
C58 C53 C54 C59 -0.2(6) . . . . ?
Fe2 C53 C54 C59 125.3(4) . . . . ?
C52 C53 C54 Fe2 62.3(2) . . . . ?
C58 C53 C54 Fe2 -125.5(4) . . . . ?
C87 Fe2 C54 C53 94.5(2) . . . . ?
C55 Fe2 C54 C53 -119.1(3) . . . . ?
C52 Fe2 C54 C53 -38.4(2) . . . . ?
C51 Fe2 C54 C53 -80.9(2) . . . . ?
P52 Fe2 C54 C53 -178.25(19) . . . . ?
P51 Fe2 C54 C53 3.4(4) . . . . ?
C87 Fe2 C54 C55 -146.4(2) . . . . ?
C53 Fe2 C54 C55 119.1(3) . . . . ?
C52 Fe2 C54 C55 80.7(2) . . . . ?
C51 Fe2 C54 C55 38.2(2) . . . . ?
P52 Fe2 C54 C55 -59.2(2) . . . . ?
P51 Fe2 C54 C55 122.5(3) . . . . ?
C87 Fe2 C54 C59 -25.3(5) . . . . ?
C53 Fe2 C54 C59 -119.8(6) . . . . ?
C55 Fe2 C54 C59 121.1(6) . . . . ?
C52 Fe2 C54 C59 -158.2(6) . . . . ?
C51 Fe2 C54 C59 159.2(6) . . . . ?
P52 Fe2 C54 C59 61.9(5) . . . . ?
P51 Fe2 C54 C59 -116.5(5) . . . . ?
C53 C54 C55 C51 -1.0(4) . . . . ?
C59 C54 C55 C51 172.6(3) . . . . ?
Fe2 C54 C55 C51 -61.9(2) . . . . ?
C53 C54 C55 C60 -170.0(3) . . . . ?
C59 C54 C55 C60 3.7(6) . . . . ?
Fe2 C54 C55 C60 129.1(3) . . . . ?
C53 C54 C55 Fe2 60.9(2) . . . . ?
C59 C54 C55 Fe2 -125.4(4) . . . . ?
C52 C51 C55 C54 0.4(3) . . . . ?
C56 C51 C55 C54 -166.3(3) . . . . ?
Fe2 C51 C55 C54 61.5(2) . . . . ?
C52 C51 C55 C60 168.8(3) . . . . ?
C56 C51 C55 C60 2.1(5) . . . . ?
Fe2 C51 C55 C60 -130.0(4) . . . . ?
C52 C51 C55 Fe2 -61.2(2) . . . . ?
C56 C51 C55 Fe2 132.2(3) . . . . ?
C87 Fe2 C55 C54 40.3(3) . . . . ?
C53 Fe2 C55 C54 -36.6(2) . . . . ?
C52 Fe2 C55 C54 -79.5(3) . . . . ?
C51 Fe2 C55 C54 -116.7(3) . . . . ?
P52 Fe2 C55 C54 132.8(2) . . . . ?
P51 Fe2 C55 C54 -136.1(2) . . . . ?
C87 Fe2 C55 C51 157.0(2) . . . . ?
C53 Fe2 C55 C51 80.1(2) . . . . ?
C54 Fe2 C55 C51 116.7(3) . . . . ?
C52 Fe2 C55 C51 37.2(2) . . . . ?
P52 Fe2 C55 C51 -110.5(2) . . . . ?
P51 Fe2 C55 C51 -19.4(3) . . . . ?
C87 Fe2 C55 C60 -78.7(4) . . . . ?
C53 Fe2 C55 C60 -155.5(4) . . . . ?
C54 Fe2 C55 C60 -118.9(5) . . . . ?
C52 Fe2 C55 C60 161.5(4) . . . . ?
C51 Fe2 C55 C60 124.3(5) . . . . ?
P52 Fe2 C55 C60 13.8(4) . . . . ?
P51 Fe2 C55 C60 105.0(4) . . . . ?
C63 P51 C61 C62 -141.7(2) . . . . ?
C69 P51 C61 C62 112.2(2) . . . . ?
Fe2 P51 C61 C62 -15.1(2) . . . . ?
P51 C61 C62 P52 43.7(3) . . . . ?
C75 P52 C62 C61 -179.2(2) . . . . ?
C81 P52 C62 C61 73.6(2) . . . . ?
Fe2 P52 C62 C61 -53.9(2) . . . . ?
C69 P51 C63 C68 -13.8(3) . . . . ?
C61 P51 C63 C68 -119.6(3) . . . . ?
Fe2 P51 C63 C68 119.8(3) . . . . ?
C69 P51 C63 C64 170.2(3) . . . . ?
C61 P51 C63 C64 64.4(3) . . . . ?
Fe2 P51 C63 C64 -56.2(3) . . . . ?
C68 C63 C64 C65 1.0(5) . . . . ?
P51 C63 C64 C65 177.1(2) . . . . ?
C63 C64 C65 C66 -1.3(5) . . . . ?
C64 C65 C66 C67 1.3(6) . . . . ?
C65 C66 C67 C68 -0.9(7) . . . . ?
C64 C63 C68 C67 -0.6(6) . . . . ?
P51 C63 C68 C67 -176.5(3) . . . . ?
C66 C67 C68 C63 0.5(7) . . . . ?
C63 P51 C69 C70 -63.2(3) . . . . ?
C61 P51 C69 C70 43.8(3) . . . . ?
Fe2 P51 C69 C70 164.0(3) . . . . ?
C63 P51 C69 C74 116.1(3) . . . . ?
C61 P51 C69 C74 -136.8(3) . . . . ?
Fe2 P51 C69 C74 -16.7(3) . . . . ?
C74 C69 C70 C71 0.3(6) . . . . ?
P51 C69 C70 C71 179.6(3) . . . . ?
C69 C70 C71 C72 -0.9(7) . . . . ?
C70 C71 C72 C73 0.6(8) . . . . ?
C71 C72 C73 C74 0.3(8) . . . . ?
C70 C69 C74 C73 0.6(6) . . . . ?
P51 C69 C74 C73 -178.7(3) . . . . ?
C72 C73 C74 C69 -0.9(7) . . . . ?
C62 P52 C75 C80 -74.9(3) . . . . ?
C81 P52 C75 C80 32.2(3) . . . . ?
Fe2 P52 C75 C80 170.4(2) . . . . ?
C62 P52 C75 C76 99.5(3) . . . . ?
C81 P52 C75 C76 -153.4(3) . . . . ?
Fe2 P52 C75 C76 -15.2(3) . . . . ?
C80 C75 C76 C77 1.2(5) . . . . ?
P52 C75 C76 C77 -173.2(3) . . . . ?
C75 C76 C77 C78 -0.6(6) . . . . ?
C76 C77 C78 C79 -0.5(6) . . . . ?
C77 C78 C79 C80 0.9(5) . . . . ?
C78 C79 C80 C75 -0.2(5) . . . . ?
C76 C75 C80 C79 -0.8(5) . . . . ?
P52 C75 C80 C79 173.7(3) . . . . ?
C62 P52 C81 C86 6.5(3) . . . . ?
C75 P52 C81 C86 -100.1(3) . . . . ?
Fe2 P52 C81 C86 122.5(3) . . . . ?
C62 P52 C81 C82 -172.2(3) . . . . ?
C75 P52 C81 C82 81.2(3) . . . . ?
Fe2 P52 C81 C82 -56.1(3) . . . . ?
C86 C81 C82 C83 -4.1(6) . . . . ?
P52 C81 C82 C83 174.7(3) . . . . ?
C81 C82 C83 C84 1.7(7) . . . . ?
C82 C83 C84 C85 1.6(7) . . . . ?
C83 C84 C85 C86 -2.3(7) . . . . ?
C82 C81 C86 C85 3.4(5) . . . . ?
P52 C81 C86 C85 -175.3(3) . . . . ?
C84 C85 C86 C81 -0.3(6) . . . . ?
C53 Fe2 C87 C88 38.8(19) . . . . ?
C54 Fe2 C87 C88 0.8(19) . . . . ?
C55 Fe2 C87 C88 -23.0(19) . . . . ?
C52 Fe2 C87 C88 56.7(19) . . . . ?
C51 Fe2 C87 C88 10(2) . . . . ?
P52 Fe2 C87 C88 -121.5(19) . . . . ?
P51 Fe2 C87 C88 155.1(19) . . . . ?
Fe2 C87 C88 C89 51(23) . . . . ?
C87 C88 C89 C91 72(22) . . . . ?
C87 C88 C89 C90 -109(22) . . . . ?
C91 C89 C90 C91 0.8(5) . . . 3_556 ?
C88 C89 C90 C91 -178.1(3) . . . 3_556 ?
C90 C89 C91 C90 -0.8(6) . . . 3_556 ?
C88 C89 C91 C90 178.1(3) . . . 3_556 ?
