#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:05:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178548 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/55/4065567.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_4065567
loop_
_publ_author_name
'Lohan, Manja'
'Justaud, Frédéric'
'Roisnel, Thierry'
'Ecorchard, Petra'
'Lang, Heinrich'
'Lapinte, Claude'
_publ_section_title
;
 1′,1′′′-Bis(ethynyl)biferrocenyl-Bridged
 Fe(dppe)Cp* Units: Synthesis, Solid-State Structures, and Electronic
 Couplings§
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4804
_journal_paper_doi               10.1021/om100003z
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H94 Fe4 P4, 1.5(C12 H4 N4)'
_chemical_formula_sum            'C114 H100 Fe4 N6 P4'
_chemical_formula_weight         1901.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-20T15:48:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.839(5)
_cell_angle_beta                 104.244(4)
_cell_angle_gamma                96.104(5)
_cell_formula_units_Z            2
_cell_length_a                   16.0350(14)
_cell_length_b                   18.1012(16)
_cell_length_c                   18.2591(16)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.39
_cell_measurement_wavelength     0.71073
_cell_volume                     5034.5(8)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.066
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68674
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         22791
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+5.2767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                16797
_reflns_number_total             22791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100003z_si_003.cif
_cod_data_source_block           sq
_cod_database_code               4065567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.44945(3) 0.32335(3) 0.73229(2) 0.02198(11) Uani 1 d .
P1 P 0.59214(5) 0.32475(5) 0.78637(4) 0.02588(18) Uani 1 d .
P2 P 0.49530(5) 0.42859(5) 0.69290(4) 0.02502(18) Uani 1 d .
C1 C 0.33668(19) 0.36343(19) 0.76431(18) 0.0291(7) Uani 1 d .
C2 C 0.3894(2) 0.3368(2) 0.82659(18) 0.0298(7) Uani 1 d .
C3 C 0.3942(2) 0.2589(2) 0.80299(19) 0.0304(7) Uani 1 d .
C4 C 0.3444(2) 0.2372(2) 0.72554(19) 0.0297(7) Uani 1 d .
C5 C 0.31027(19) 0.30225(19) 0.70052(19) 0.0295(7) Uani 1 d .
C6 C 0.3040(2) 0.4378(2) 0.7660(2) 0.0414(9) Uani 1 d .
H6A H 0.2694 0.4415 0.7146 0.062 Uiso 1 calc R
H6B H 0.3534 0.4786 0.7826 0.062 Uiso 1 calc R
H6C H 0.2676 0.4422 0.802 0.062 Uiso 1 calc R
C7 C 0.4189(2) 0.3762(2) 0.90903(19) 0.0429(9) Uani 1 d .
H7A H 0.4129 0.4297 0.9112 0.064 Uiso 1 calc R
H7B H 0.48 0.3712 0.9306 0.064 Uiso 1 calc R
H7C H 0.3831 0.3533 0.9387 0.064 Uiso 1 calc R
C8 C 0.4317(2) 0.2064(2) 0.8557(2) 0.0440(10) Uani 1 d .
H8A H 0.4634 0.2358 0.9059 0.066 Uiso 1 calc R
H8B H 0.4716 0.1787 0.8337 0.066 Uiso 1 calc R
H8C H 0.3845 0.1707 0.8617 0.066 Uiso 1 calc R
C9 C 0.3216(2) 0.1592(2) 0.6799(2) 0.0412(9) Uani 1 d .
H9A H 0.3642 0.1277 0.7017 0.062 Uiso 1 calc R
H9B H 0.322 0.1613 0.6266 0.062 Uiso 1 calc R
H9C H 0.2635 0.1375 0.6814 0.062 Uiso 1 calc R
C10 C 0.2507(2) 0.3046(2) 0.6239(2) 0.0423(9) Uani 1 d .
H10A H 0.2375 0.356 0.6217 0.063 Uiso 1 calc R
H10B H 0.1966 0.2702 0.6162 0.063 Uiso 1 calc R
H10C H 0.2789 0.289 0.5836 0.063 Uiso 1 calc R
C11 C 0.6025(2) 0.4169(2) 0.67639(18) 0.0290(7) Uani 1 d .
H11A H 0.5958 0.3779 0.6309 0.035 Uiso 1 calc R
H11B H 0.6307 0.4649 0.6673 0.035 Uiso 1 calc R
C12 C 0.6577(2) 0.3934(2) 0.74769(19) 0.0332(8) Uani 1 d .
H12A H 0.6823 0.4386 0.7875 0.04 Uiso 1 calc R
H12B H 0.7066 0.3704 0.7348 0.04 Uiso 1 calc R
C13 C 0.4282(2) 0.44906(19) 0.60354(18) 0.0309(7) Uani 1 d .
C14 C 0.4304(3) 0.4110(2) 0.53312(19) 0.0404(9) Uani 1 d .
H14 H 0.4713 0.377 0.5309 0.048 Uiso 1 calc R
C15 C 0.3736(3) 0.4217(3) 0.4654(2) 0.0521(11) Uani 1 d .
H15 H 0.3743 0.3935 0.4178 0.063 Uiso 1 calc R
C16 C 0.3171(3) 0.4728(3) 0.4675(2) 0.0613(13) Uani 1 d .
H16 H 0.2788 0.4805 0.4213 0.074 Uiso 1 calc R
C17 C 0.3157(3) 0.5130(3) 0.5366(3) 0.0694(15) Uani 1 d .
H17 H 0.2769 0.549 0.5379 0.083 Uiso 1 calc R
C18 C 0.3709(3) 0.5015(3) 0.6047(2) 0.0509(11) Uani 1 d .
H18 H 0.3694 0.5296 0.6521 0.061 Uiso 1 calc R
C19 C 0.5178(2) 0.5203(2) 0.75697(19) 0.0330(8) Uani 1 d .
C20 C 0.5394(2) 0.5875(2) 0.7306(2) 0.0418(9) Uani 1 d .
H20 H 0.5435 0.5862 0.6794 0.05 Uiso 1 calc R
C21 C 0.5546(3) 0.6557(2) 0.7805(3) 0.0556(12) Uani 1 d .
H21 H 0.5696 0.7012 0.7632 0.067 Uiso 1 calc R
C22 C 0.5485(3) 0.6583(3) 0.8546(3) 0.0557(12) Uani 1 d .
H22 H 0.5582 0.7054 0.8879 0.067 Uiso 1 calc R
C23 C 0.5284(3) 0.5933(3) 0.8803(2) 0.0541(12) Uani 1 d .
H23 H 0.5246 0.5952 0.9316 0.065 Uiso 1 calc R
C24 C 0.5133(2) 0.5237(2) 0.8318(2) 0.0402(9) Uani 1 d .
H24 H 0.5 0.4787 0.8505 0.048 Uiso 1 calc R
C25 C 0.6383(2) 0.3509(2) 0.89129(18) 0.0320(8) Uani 1 d .
C26 C 0.6631(2) 0.4262(2) 0.92733(19) 0.0385(9) Uani 1 d .
H26 H 0.6593 0.4652 0.8973 0.046 Uiso 1 calc R
C27 C 0.6935(3) 0.4446(3) 1.0074(2) 0.0491(10) Uani 1 d .
H27 H 0.7112 0.4958 1.0311 0.059 Uiso 1 calc R
C28 C 0.6980(3) 0.3887(3) 1.0519(2) 0.0551(12) Uani 1 d .
H28 H 0.7178 0.4013 1.1062 0.066 Uiso 1 calc R
C29 C 0.6735(3) 0.3143(3) 1.0171(2) 0.0528(12) Uani 1 d .
H29 H 0.6765 0.2759 1.0479 0.063 Uiso 1 calc R
C30 C 0.6441(2) 0.2942(2) 0.93648(19) 0.0380(9) Uani 1 d .
H30 H 0.6284 0.2427 0.9132 0.046 Uiso 1 calc R
C31 C 0.6314(2) 0.2344(2) 0.76670(17) 0.0298(8) Uani 1 d .
C32 C 0.7211(2) 0.2319(2) 0.78283(18) 0.0381(9) Uani 1 d .
H32 H 0.7611 0.2771 0.8018 0.046 Uiso 1 calc R
C33 C 0.7515(2) 0.1632(3) 0.77107(19) 0.0452(11) Uani 1 d .
H33 H 0.8123 0.1618 0.7813 0.054 Uiso 1 calc R
C34 C 0.6945(3) 0.0974(2) 0.7449(2) 0.0423(10) Uani 1 d .
H34 H 0.7162 0.0509 0.7376 0.051 Uiso 1 calc R
C35 C 0.6052(2) 0.0983(2) 0.7287(2) 0.0375(9) Uani 1 d .
H35 H 0.5658 0.0527 0.711 0.045 Uiso 1 calc R
C36 C 0.5741(2) 0.1674(2) 0.73893(19) 0.0333(8) Uani 1 d .
H36 H 0.5132 0.1686 0.7268 0.04 Uiso 1 calc R
C37 C 0.46221(19) 0.27483(18) 0.63892(17) 0.0247(7) Uani 1 d .
C38 C 0.46195(19) 0.24480(18) 0.57413(18) 0.0259(7) Uani 1 d .
C39 C 0.4578(2) 0.2138(2) 0.49717(17) 0.0295(7) Uani 1 d .
C40 C 0.4120(2) 0.1418(2) 0.45540(19) 0.0368(9) Uani 1 d .
H40 H 0.3788 0.1061 0.4745 0.044 Uiso 1 calc R
C41 C 0.4249(3) 0.1333(3) 0.3810(2) 0.0471(11) Uani 1 d .
H41 H 0.4009 0.0911 0.3414 0.057 Uiso 1 calc R
C42 C 0.4795(3) 0.1980(3) 0.3750(2) 0.0488(12) Uani 1 d .
H42 H 0.4984 0.2065 0.3311 0.059 Uiso 1 calc R
C43 C 0.5008(2) 0.2476(2) 0.4457(2) 0.0400(9) Uani 1 d .
H43 H 0.5371 0.295 0.4577 0.048 Uiso 1 calc R
Fe2 Fe 0.54263(3) 0.14819(3) 0.46235(2) 0.02990(12) Uani 1 d .
C44 C 0.6012(2) 0.0539(2) 0.4492(2) 0.0342(8) Uani 1 d .
H44 H 0.5768 0.0084 0.4143 0.041 Uiso 1 calc R
C45 C 0.6516(2) 0.1166(2) 0.43429(19) 0.0336(8) Uani 1 d .
H45 H 0.6661 0.1204 0.3874 0.04 Uiso 1 calc R
C46 C 0.6770(2) 0.1734(2) 0.50181(18) 0.0295(7) Uani 1 d .
C47 C 0.6400(2) 0.1441(2) 0.55787(18) 0.0304(8) Uani 1 d .
H47 H 0.6456 0.1695 0.6083 0.036 Uiso 1 calc R
C48 C 0.5937(2) 0.07087(19) 0.52576(19) 0.0313(8) Uani 1 d .
H48 H 0.5633 0.039 0.5507 0.038 Uiso 1 calc R
Fe3 Fe 0.99797(3) 0.16741(3) 0.26810(2) 0.02189(11) Uani 1 d .
P51 P 0.85671(5) 0.13324(5) 0.20827(4) 0.02348(18) Uani 1 d .
P52 P 0.98972(5) 0.04913(5) 0.29014(4) 0.02167(17) Uani 1 d .
C51 C 1.0316(2) 0.2586(2) 0.21318(18) 0.0294(7) Uani 1 d .
C52 C 1.06468(19) 0.1942(2) 0.18331(17) 0.0280(7) Uani 1 d .
C53 C 1.12582(19) 0.17348(19) 0.24539(18) 0.0273(7) Uani 1 d .
C54 C 1.12888(19) 0.22341(19) 0.31358(18) 0.0276(7) Uani 1 d .
C55 C 1.0719(2) 0.27740(19) 0.29327(19) 0.0299(7) Uani 1 d .
C56 C 0.9785(2) 0.3066(2) 0.1642(2) 0.0397(9) Uani 1 d .
H56A H 0.9584 0.28 0.1111 0.06 Uiso 1 calc R
H56B H 1.0145 0.3544 0.166 0.06 Uiso 1 calc R
H56C H 0.9283 0.3165 0.1835 0.06 Uiso 1 calc R
C57 C 1.0480(2) 0.1649(2) 0.09927(18) 0.0344(8) Uani 1 d .
H57A H 1.0802 0.1226 0.0922 0.052 Uiso 1 calc R
H57B H 1.0673 0.2052 0.0737 0.052 Uiso 1 calc R
H57C H 0.9857 0.1479 0.077 0.052 Uiso 1 calc R
C58 C 1.1885(2) 0.1179(2) 0.2393(2) 0.0342(8) Uani 1 d .
H58A H 1.223 0.1144 0.2907 0.051 Uiso 1 calc R
H58B H 1.2273 0.135 0.209 0.051 Uiso 1 calc R
H58C H 1.1559 0.0683 0.2141 0.051 Uiso 1 calc R
C59 C 1.1871(2) 0.2243(2) 0.39224(19) 0.0382(8) Uani 1 d .
H59A H 1.1758 0.2645 0.4286 0.057 Uiso 1 calc R
H59B H 1.2481 0.2333 0.391 0.057 Uiso 1 calc R
H59C H 1.1754 0.1756 0.4084 0.057 Uiso 1 calc R
C60 C 1.0647(3) 0.3457(2) 0.3469(2) 0.0402(9) Uani 1 d .
H60A H 1.1195 0.3804 0.3611 0.06 Uiso 1 calc R
H60B H 1.0527 0.3302 0.3931 0.06 Uiso 1 calc R
H60C H 1.0173 0.371 0.3215 0.06 Uiso 1 calc R
C61 C 0.8116(2) 0.0546(2) 0.2496(2) 0.0312(7) Uani 1 d .
H61A H 0.7695 0.0728 0.277 0.037 Uiso 1 calc R
H61B H 0.7795 0.0135 0.2074 0.037 Uiso 1 calc R
C62 C 0.88135(19) 0.02293(19) 0.30518(17) 0.0250(7) Uani 1 d .
H62A H 0.8673 -0.0327 0.2971 0.03 Uiso 1 calc R
H62B H 0.882 0.0429 0.3586 0.03 Uiso 1 calc R
C63 C 0.7848(2) 0.20389(19) 0.21962(17) 0.0265(7) Uani 1 d .
C64 C 0.6945(2) 0.1838(2) 0.1877(2) 0.0329(8) Uani 1 d .
H64 H 0.6715 0.1346 0.1596 0.04 Uiso 1 calc R
C65 C 0.6391(2) 0.2367(2) 0.1975(2) 0.0412(9) Uani 1 d .
H65 H 0.578 0.2228 0.1771 0.049 Uiso 1 calc R
C66 C 0.6719(2) 0.3086(2) 0.2365(2) 0.0373(9) Uani 1 d .
H66 H 0.6335 0.3443 0.2419 0.045 Uiso 1 calc R
C67 C 0.7604(2) 0.3289(2) 0.2678(2) 0.0392(9) Uani 1 d .
H67 H 0.783 0.3786 0.2946 0.047 Uiso 1 calc R
C68 C 0.8167(2) 0.2758(2) 0.26005(19) 0.0325(8) Uani 1 d .
H68 H 0.8774 0.2894 0.2828 0.039 Uiso 1 calc R
C69 C 0.8214(2) 0.0997(2) 0.10385(18) 0.0334(8) Uani 1 d .
C70 C 0.8010(2) 0.1512(2) 0.05344(19) 0.0396(9) Uani 1 d .
H70 H 0.8039 0.2029 0.0736 0.048 Uiso 1 calc R
C71 C 0.7768(3) 0.1277(3) -0.0253(2) 0.0543(12) Uani 1 d .
H71 H 0.7632 0.1631 -0.0588 0.065 Uiso 1 calc R
C72 C 0.7724(3) 0.0531(3) -0.0544(2) 0.0592(13) Uani 1 d .
H72 H 0.7553 0.0369 -0.1083 0.071 Uiso 1 calc R
C73 C 0.7926(2) 0.0013(3) -0.0066(2) 0.0518(11) Uani 1 d .
H73 H 0.7902 -0.0502 -0.0275 0.062 Uiso 1 calc R
C74 C 0.8168(2) 0.0247(2) 0.0733(2) 0.0408(9) Uani 1 d .
H74 H 0.8301 -0.0111 0.1063 0.049 Uiso 1 calc R
C75 C 0.99823(18) -0.02922(19) 0.21873(17) 0.0258(7) Uani 1 d .
C76 C 1.0091(2) -0.0165(2) 0.14805(17) 0.0297(7) Uani 1 d .
H76 H 1.0108 0.033 0.1362 0.036 Uiso 1 calc R
C77 C 1.0175(2) -0.0760(2) 0.09453(19) 0.0370(8) Uani 1 d .
H77 H 1.0245 -0.0668 0.0463 0.044 Uiso 1 calc R
C78 C 1.0156(2) -0.1481(2) 0.1111(2) 0.0368(8) Uani 1 d .
H78 H 1.0224 -0.1883 0.0749 0.044 Uiso 1 calc R
C79 C 1.0035(2) -0.1613(2) 0.1814(2) 0.0353(8) Uani 1 d .
H79 H 1.0013 -0.211 0.1928 0.042 Uiso 1 calc R
C80 C 0.9947(2) -0.10244(19) 0.23483(18) 0.0290(7) Uani 1 d .
H80 H 0.9863 -0.112 0.2826 0.035 Uiso 1 calc R
C81 C 1.06907(19) 0.03530(17) 0.37642(16) 0.0225(6) Uani 1 d .
C82 C 1.14413(19) 0.00426(18) 0.36991(18) 0.0253(7) Uani 1 d .
H82 H 1.1501 -0.0148 0.3206 0.03 Uiso 1 calc R
C83 C 1.2099(2) 0.00115(18) 0.43511(19) 0.0303(7) Uani 1 d .
H83 H 1.2604 -0.0201 0.4302 0.036 Uiso 1 calc R
C84 C 1.2015(2) 0.02929(18) 0.50740(18) 0.0304(7) Uani 1 d .
H84 H 1.2469 0.0286 0.5518 0.036 Uiso 1 calc R
C85 C 1.1271(2) 0.05816(18) 0.51450(18) 0.0305(7) Uani 1 d .
H85 H 1.1212 0.0765 0.564 0.037 Uiso 1 calc R
C86 C 1.0606(2) 0.06063(18) 0.44961(17) 0.0270(7) Uani 1 d .
H86 H 1.0091 0.0797 0.4553 0.032 Uiso 1 calc R
C87 C 0.9651(2) 0.18778(18) 0.35855(17) 0.0257(7) Uani 1 d .
C88 C 0.9555(2) 0.20221(19) 0.42426(19) 0.0285(7) Uani 1 d .
C89 C 0.9527(2) 0.21383(19) 0.50167(18) 0.0281(7) Uani 1 d .
C90 C 0.9050(2) 0.1651(2) 0.5380(2) 0.0356(8) Uani 1 d .
H90 H 0.8698 0.1184 0.5139 0.043 Uiso 1 calc R
C91 C 0.9191(3) 0.1984(2) 0.6153(2) 0.0462(10) Uani 1 d .
H91 H 0.895 0.1781 0.6522 0.055 Uiso 1 calc R
C92 C 0.9751(3) 0.2668(3) 0.6284(2) 0.0531(12) Uani 1 d .
H92 H 0.9955 0.3003 0.6759 0.064 Uiso 1 calc R
C93 C 0.9961(2) 0.2777(2) 0.5588(2) 0.0401(9) Uani 1 d .
H93 H 1.0324 0.3196 0.5517 0.048 Uiso 1 calc R
Fe4 Fe 0.86368(3) 0.26702(3) 0.54397(3) 0.02879(12) Uani 1 d .
C94 C 0.7604(2) 0.2998(2) 0.5821(2) 0.0364(8) Uani 1 d .
H94 H 0.7487 0.2934 0.6295 0.044 Uiso 1 calc R
C95 C 0.8123(3) 0.3635(2) 0.5685(2) 0.0434(9) Uani 1 d .
H95 H 0.8406 0.4069 0.6051 0.052 Uiso 1 calc R
C96 C 0.8137(3) 0.3497(2) 0.4902(2) 0.0412(9) Uani 1 d .
H96 H 0.8438 0.3822 0.4654 0.049 Uiso 1 calc R
C97 C 0.7623(2) 0.2792(2) 0.4554(2) 0.0364(8) Uani 1 d .
H97 H 0.7516 0.2566 0.4032 0.044 Uiso 1 calc R
C98 C 0.7294(2) 0.2478(2) 0.51197(18) 0.0322(8) Uani 1 d .
C101 C 0.8048(3) 0.7405(2) 0.1040(3) 0.0522(11) Uani 1 d .
C102 C 0.7839(3) 0.8132(3) 0.1285(3) 0.0588(12) Uani 1 d D
N103 N 0.7675(3) 0.8710(2) 0.1485(3) 0.0749(13) Uani 1 d D
C104 C 0.8381(3) 0.6997(3) 0.1623(3) 0.0579(12) Uani 1 d D
N105 N 0.8656(3) 0.6658(3) 0.2089(3) 0.0751(12) Uani 1 d D
C106 C 0.7984(2) 0.7133(2) 0.0262(3) 0.0483(10) Uani 1 d .
C107 C 0.7623(2) 0.7541(2) -0.0328(3) 0.0534(11) Uani 1 d .
H107 H 0.7423 0.8003 -0.0192 0.064 Uiso 1 calc R
C108 C 0.7557(2) 0.7285(2) -0.1080(3) 0.0530(11) Uani 1 d .
H108 H 0.7316 0.7574 -0.1455 0.064 Uiso 1 calc R
C109 C 0.8270(2) 0.6446(2) 0.0010(3) 0.0516(11) Uani 1 d .
H109 H 0.8512 0.6152 0.0379 0.062 Uiso 1 calc R
C110 C 0.8208(2) 0.6200(2) -0.0745(3) 0.0538(11) Uani 1 d .
H110 H 0.8419 0.5745 -0.0885 0.065 Uiso 1 calc R
C111 C 0.7840(2) 0.6599(2) -0.1318(3) 0.0510(11) Uani 1 d .
C112 C 0.7748(3) 0.6334(3) -0.2115(3) 0.0590(12) Uani 1 d .
C113 C 0.8086(3) 0.5655(3) -0.2344(3) 0.0544(11) Uani 1 d D
N114 N 0.8339(3) 0.5130(2) -0.2574(2) 0.0698(11) Uani 1 d D
C115 C 0.7382(3) 0.6662(4) -0.2672(3) 0.0493(12) Uani 1 d D
N116 N 0.7010(7) 0.6929(6) -0.2996(7) 0.283(9) Uani 1 d D
C201 C 0.5104(2) 0.9501(2) 0.8482(2) 0.0335(8) Uani 1 d .
C202 C 0.4545(2) 0.9718(2) 0.7845(2) 0.0342(8) Uani 1 d .
N203 N 0.4075(2) 0.9914(2) 0.73456(19) 0.0490(8) Uani 1 d .
C204 C 0.5710(2) 0.9011(2) 0.83388(19) 0.0335(8) Uani 1 d .
N205 N 0.6196(2) 0.8610(2) 0.82508(18) 0.0466(8) Uani 1 d .
C206 C 0.5054(2) 0.9750(2) 0.9244(2) 0.0339(8) Uani 1 d .
C207 C 0.4430(2) 1.0222(2) 0.9386(2) 0.0337(8) Uani 1 d .
H207 H 0.4045 1.0375 0.8968 0.04 Uiso 1 calc R
C209 C 0.5619(2) 0.9545(2) 0.9883(2) 0.0343(8) Uani 1 d .
H209 H 0.6044 0.9237 0.9804 0.041 Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C37 Fe1 C3 119.40(14) .
C37 Fe1 C4 89.50(13) .
C3 Fe1 C4 38.82(12) .
C37 Fe1 C5 95.68(13) .
C3 Fe1 C5 65.22(12) .
C4 Fe1 C5 39.17(12) .
C37 Fe1 C2 154.38(14) .
C3 Fe1 C2 38.85(13) .
C4 Fe1 C2 64.88(13) .
C5 Fe1 C2 64.60(12) .
C37 Fe1 C1 131.65(12) .
C3 Fe1 C1 64.48(12) .
C4 Fe1 C1 64.86(12) .
C5 Fe1 C1 38.71(12) .
C2 Fe1 C1 37.87(12) .
C37 Fe1 P2 84.10(10) .
C3 Fe1 P2 155.90(10) .
C4 Fe1 P2 147.81(9) .
C5 Fe1 P2 110.06(10) .
C2 Fe1 P2 117.09(10) .
C1 Fe1 P2 96.59(10) .
C37 Fe1 P1 89.86(9) .
C3 Fe1 P1 100.22(9) .
C4 Fe1 P1 127.61(9) .
C5 Fe1 P1 165.30(10) .
C2 Fe1 P1 105.75(9) .
C1 Fe1 P1 138.44(9) .
P2 Fe1 P1 84.01(3) .
C31 P1 C25 101.53(15) .
C31 P1 C12 105.46(16) .
C25 P1 C12 103.13(16) .
C31 P1 Fe1 114.45(12) .
C25 P1 Fe1 121.07(10) .
C12 P1 Fe1 109.61(10) .
C13 P2 C19 102.71(15) .
C13 P2 C11 106.35(15) .
C19 P2 C11 102.68(16) .
C13 P2 Fe1 116.71(12) .
C19 P2 Fe1 120.50(12) .
C11 P2 Fe1 106.34(11) .
C2 C1 C5 107.6(3) .
C2 C1 C6 127.0(3) .
C5 C1 C6 125.1(3) .
C2 C1 Fe1 70.00(17) .
C5 C1 Fe1 68.59(16) .
C6 C1 Fe1 132.6(3) .
C1 C2 C3 108.5(3) .
C1 C2 C7 126.4(3) .
C3 C2 C7 123.7(3) .
C1 C2 Fe1 72.13(17) .
C3 C2 Fe1 69.38(17) .
C7 C2 Fe1 134.8(2) .
C4 C3 C2 108.2(3) .
C4 C3 C8 125.9(3) .
C2 C3 C8 125.1(3) .
C4 C3 Fe1 70.67(19) .
C2 C3 Fe1 71.77(19) .
C8 C3 Fe1 131.7(2) .
C3 C4 C5 107.7(3) .
C3 C4 C9 127.2(3) .
C5 C4 C9 124.8(3) .
C3 C4 Fe1 70.51(19) .
C5 C4 Fe1 70.52(19) .
C9 C4 Fe1 129.8(2) .
C4 C5 C1 108.0(3) .
C4 C5 C10 126.1(3) .
C1 C5 C10 125.6(3) .
C4 C5 Fe1 70.31(17) .
C1 C5 Fe1 72.70(17) .
C10 C5 Fe1 126.9(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 P2 107.6(2) .
C12 C11 H11A 110.2 .
P2 C11 H11A 110.2 .
C12 C11 H11B 110.2 .
P2 C11 H11B 110.2 .
H11A C11 H11B 108.5 .
C11 C12 P1 111.3(2) .
C11 C12 H12A 109.4 .
P1 C12 H12A 109.4 .
C11 C12 H12B 109.4 .
P1 C12 H12B 109.4 .
H12A C12 H12B 108 .
C14 C13 C18 118.1(3) .
C14 C13 P2 121.2(2) .
C18 C13 P2 120.7(3) .
C13 C14 C15 121.1(4) .
C13 C14 H14 119.5 .
C15 C14 H14 119.5 .
C16 C15 C14 120.1(4) .
C16 C15 H15 120 .
C14 C15 H15 120 .
C15 C16 C17 119.8(4) .
C15 C16 H16 120.1 .
C17 C16 H16 120.1 .
C16 C17 C18 120.6(4) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C13 C18 C17 120.3(4) .
C13 C18 H18 119.9 .
C17 C18 H18 119.9 .
C24 C19 C20 119.3(3) .
C24 C19 P2 119.9(3) .
C20 C19 P2 120.8(3) .
C21 C20 C19 119.0(4) .
C21 C20 H20 120.5 .
C19 C20 H20 120.5 .
C22 C21 C20 121.0(4) .
C22 C21 H21 119.5 .
C20 C21 H21 119.5 .
C23 C22 C21 119.9(4) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C22 C23 C24 120.6(4) .
C22 C23 H23 119.7 .
C24 C23 H23 119.7 .
C19 C24 C23 120.2(4) .
C19 C24 H24 119.9 .
C23 C24 H24 119.9 .
C30 C25 C26 118.9(3) .
C30 C25 P1 119.2(3) .
C26 C25 P1 121.8(3) .
C25 C26 C27 120.6(4) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C28 C27 C26 120.4(4) .
C28 C27 H27 119.8 .
C26 C27 H27 119.8 .
C27 C28 C29 119.5(4) .
C27 C28 H28 120.2 .
C29 C28 H28 120.2 .
C28 C29 C30 121.2(4) .
C28 C29 H29 119.4 .
C30 C29 H29 119.4 .
C25 C30 C29 119.3(4) .
C25 C30 H30 120.3 .
C29 C30 H30 120.3 .
C36 C31 C32 118.9(3) .
C36 C31 P1 121.4(2) .
C32 C31 P1 119.6(3) .
C33 C32 C31 120.0(4) .
C33 C32 H32 120 .
C31 C32 H32 120 .
C34 C33 C32 120.6(3) .
C34 C33 H33 119.7 .
C32 C33 H33 119.7 .
C33 C34 C35 120.5(3) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C34 C35 C36 119.2(4) .
C34 C35 H35 120.4 .
C36 C35 H35 120.4 .
C31 C36 C35 120.7(3) .
C31 C36 H36 119.6 .
C35 C36 H36 119.6 .
C38 C37 Fe1 173.2(2) .
C37 C38 C39 175.9(3) .
C38 C39 C40 126.7(3) .
C38 C39 C43 126.9(3) .
C40 C39 C43 106.3(3) .
C38 C39 Fe2 126.1(2) .
C40 C39 Fe2 69.55(17) .
C43 C39 Fe2 67.79(17) .
C41 C40 C39 108.2(4) .
C41 C40 Fe2 70.0(2) .
C39 C40 Fe2 69.50(19) .
C41 C40 H40 125.9 .
C39 C40 H40 125.9 .
Fe2 C40 H40 126.2 .
C40 C41 C42 108.9(3) .
C40 C41 Fe2 69.75(18) .
C42 C41 Fe2 69.1(2) .
C40 C41 H41 125.6 .
C42 C41 H41 125.6 .
Fe2 C41 H41 127.2 .
C43 C42 C41 108.1(3) .
C43 C42 Fe2 68.86(19) .
C41 C42 Fe2 70.5(2) .
C43 C42 H42 125.9 .
C41 C42 H42 125.9 .
Fe2 C42 H42 126.3 .
C42 C43 C39 108.4(4) .
C42 C43 Fe2 70.5(2) .
C39 C43 Fe2 70.40(19) .
C42 C43 H43 125.8 .
C39 C43 H43 125.8 .
Fe2 C43 H43 124.9 .
C43 Fe2 C42 40.63(15) .
C43 Fe2 C48 155.53(14) .
C42 Fe2 C48 163.26(16) .
C43 Fe2 C44 160.91(14) .
C42 Fe2 C44 125.25(14) .
C48 Fe2 C44 40.78(13) .
C43 Fe2 C47 119.51(15) .
C42 Fe2 C47 154.16(18) .
C48 Fe2 C47 40.53(14) .
C44 Fe2 C47 68.20(13) .
C43 Fe2 C45 123.20(15) .
C42 Fe2 C45 106.62(15) .
C48 Fe2 C45 68.40(14) .
C44 Fe2 C45 40.49(14) .
C47 Fe2 C45 68.18(13) .
C43 Fe2 C39 41.81(14) .
C42 Fe2 C39 69.12(13) .
C48 Fe2 C39 120.77(13) .
C44 Fe2 C39 156.55(15) .
C47 Fe2 C39 107.22(12) .
C45 Fe2 C39 161.22(15) .
C43 Fe2 C40 69.21(16) .
C42 Fe2 C40 68.46(17) .
C48 Fe2 C40 109.22(15) .
C44 Fe2 C40 122.05(15) .
C47 Fe2 C40 126.46(14) .
C45 Fe2 C40 156.14(14) .
C39 Fe2 C40 40.95(14) .
C43 Fe2 C41 68.29(17) .
C42 Fe2 C41 40.47(18) .
C48 Fe2 C41 127.21(17) .
C44 Fe2 C41 109.29(15) .
C47 Fe2 C41 163.86(17) .
C45 Fe2 C41 121.04(14) .
C39 Fe2 C41 68.35(13) .
C40 Fe2 C41 40.20(14) .
C43 Fe2 C46 105.23(15) .
C42 Fe2 C46 118.78(17) .
C48 Fe2 C46 68.60(14) .
C44 Fe2 C46 68.43(14) .
C47 Fe2 C46 40.70(13) .
C45 Fe2 C46 40.68(13) .
C39 Fe2 C46 124.06(13) .
C40 Fe2 C46 162.52(13) .
C41 Fe2 C46 154.70(15) .
C45 C44 C48 108.1(3) .
C45 C44 Fe2 69.92(19) .
C48 C44 Fe2 69.54(18) .
C45 C44 H44 125.9 .
C48 C44 H44 125.9 .
Fe2 C44 H44 126.2 .
C44 C45 C46 108.7(3) .
C44 C45 Fe2 69.59(18) .
C46 C45 Fe2 70.48(17) .
C44 C45 H45 125.7 .
C46 C45 H45 125.7 .
Fe2 C45 H45 125.8 .
C45 C46 C47 106.6(3) .
C45 C46 C98 127.2(3) .
C47 C46 C98 126.2(3) .
C45 C46 Fe2 68.84(19) .
C47 C46 Fe2 68.75(18) .
C98 C46 Fe2 126.5(2) .
C48 C47 C46 108.9(3) .
C48 C47 Fe2 69.58(18) .
C46 C47 Fe2 70.55(17) .
C48 C47 H47 125.5 .
C46 C47 H47 125.5 .
Fe2 C47 H47 125.9 .
C47 C48 C44 107.7(3) .
C47 C48 Fe2 69.89(18) .
C44 C48 Fe2 69.68(18) .
C47 C48 H48 126.1 .
C44 C48 H48 126.1 .
Fe2 C48 H48 125.9 .
C87 Fe3 C51 119.19(14) .
C87 Fe3 C55 89.42(14) .
C51 Fe3 C55 38.94(12) .
C87 Fe3 C54 95.80(13) .
C51 Fe3 C54 65.35(12) .
C55 Fe3 C54 39.13(12) .
C87 Fe3 C52 154.41(14) .
C51 Fe3 C52 38.82(12) .
C55 Fe3 C52 65.00(13) .
C54 Fe3 C52 64.87(12) .
C87 Fe3 C53 131.57(13) .
C51 Fe3 C53 64.51(12) .
C55 Fe3 C53 64.55(12) .
C54 Fe3 C53 38.38(12) .
C52 Fe3 C53 38.28(11) .
C87 Fe3 P52 84.47(10) .
C51 Fe3 P52 155.74(9) .
C55 Fe3 P52 147.53(9) .
C54 Fe3 P52 109.80(9) .
C52 Fe3 P52 116.96(9) .
C53 Fe3 P52 96.47(9) .
C87 Fe3 P51 87.40(10) .
C51 Fe3 P51 101.67(9) .
C55 Fe3 P51 128.12(9) .
C54 Fe3 P51 166.52(9) .
C52 Fe3 P51 107.77(8) .
C53 Fe3 P51 140.97(9) .
P52 Fe3 P51 83.51(3) .
C63 P51 C69 101.55(14) .
C63 P51 C61 102.61(14) .
C69 P51 C61 104.15(17) .
C63 P51 Fe3 116.62(11) .
C69 P51 Fe3 120.46(10) .
C61 P51 Fe3 109.39(10) .
C81 P52 C75 102.30(13) .
C81 P52 C62 106.18(14) .
C75 P52 C62 103.25(15) .
C81 P52 Fe3 114.43(10) .
C75 P52 Fe3 121.72(11) .
C62 P52 Fe3 107.54(10) .
C55 C51 C52 108.3(3) .
C55 C51 C56 126.5(3) .
C52 C51 C56 124.0(3) .
C55 C51 Fe3 70.62(19) .
C52 C51 Fe3 71.79(18) .
C56 C51 Fe3 133.2(2) .
C53 C52 C51 107.7(3) .
C53 C52 C57 127.8(3) .
C51 C52 C57 123.7(3) .
C53 C52 Fe3 71.60(17) .
C51 C52 Fe3 69.40(17) .
C57 C52 Fe3 132.6(2) .
C54 C53 C52 108.3(3) .
C54 C53 C58 124.4(3) .
C52 C53 C58 126.4(3) .
C54 C53 Fe3 69.17(17) .
C52 C53 Fe3 70.12(17) .
C58 C53 Fe3 134.5(2) .
C53 C54 C55 107.8(3) .
C53 C54 C59 126.6(3) .
C55 C54 C59 125.4(3) .
C53 C54 Fe3 72.44(18) .
C55 C54 Fe3 70.23(18) .
C59 C54 Fe3 126.8(2) .
C51 C55 C54 107.9(3) .
C51 C55 C60 127.2(3) .
C54 C55 C60 124.7(3) .
C51 C55 Fe3 70.4(2) .
C54 C55 Fe3 70.65(19) .
C60 C55 Fe3 129.2(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 113.3(2) .
C62 C61 H61A 108.9 .
P51 C61 H61A 108.9 .
C62 C61 H61B 108.9 .
P51 C61 H61B 108.9 .
H61A C61 H61B 107.7 .
C61 C62 P52 110.7(2) .
C61 C62 H62A 109.5 .
P52 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
P52 C62 H62B 109.5 .
H62A C62 H62B 108.1 .
C68 C63 C64 119.2(3) .
C68 C63 P51 121.8(2) .
C64 C63 P51 119.1(3) .
C65 C64 C63 119.5(3) .
C65 C64 H64 120.3 .
C63 C64 H64 120.3 .
C66 C65 C64 120.7(3) .
C66 C65 H65 119.6 .
C64 C65 H65 119.6 .
C65 C66 C67 120.2(3) .
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 120.7(3) .
C63 C68 H68 119.7 .
C67 C68 H68 119.7 .
C74 C69 C70 118.5(3) .
C74 C69 P51 121.5(3) .
C70 C69 P51 119.9(3) .
C71 C70 C69 121.1(4) .
C71 C70 H70 119.5 .
C69 C70 H70 119.5 .
C72 C71 C70 119.5(4) .
C72 C71 H71 120.3 .
C70 C71 H71 120.3 .
C71 C72 C73 120.9(4) .
C71 C72 H72 119.5 .
C73 C72 H72 119.5 .
C72 C73 C74 119.8(4) .
C72 C73 H73 120.1 .
C74 C73 H73 120.1 .
C69 C74 C73 120.2(4) .
C69 C74 H74 119.9 .
C73 C74 H74 119.9 .
C76 C75 C80 119.0(3) .
C76 C75 P52 120.6(3) .
C80 C75 P52 120.4(2) .
C75 C76 C77 120.4(3) .
C75 C76 H76 119.8 .
C77 C76 H76 119.8 .
C78 C77 C76 120.5(3) .
C78 C77 H77 119.8 .
C76 C77 H77 119.8 .
C77 C78 C79 119.4(3) .
C77 C78 H78 120.3 .
C79 C78 H78 120.3 .
C80 C79 C78 120.5(3) .
C80 C79 H79 119.8 .
C78 C79 H79 119.8 .
C79 C80 C75 120.2(3) .
C79 C80 H80 119.9 .
C75 C80 H80 119.9 .
C86 C81 C82 118.5(3) .
C86 C81 P52 121.4(2) .
C82 C81 P52 119.8(2) .
C83 C82 C81 120.6(3) .
C83 C82 H82 119.7 .
C81 C82 H82 119.7 .
C84 C83 C82 119.8(3) .
C84 C83 H83 120.1 .
C82 C83 H83 120.1 .
C85 C84 C83 120.0(3) .
C85 C84 H84 120 .
C83 C84 H84 120 .
C84 C85 C86 120.5(3) .
C84 C85 H85 119.7 .
C86 C85 H85 119.7 .
C85 C86 C81 120.4(3) .
C85 C86 H86 119.8 .
C81 C86 H86 119.8 .
C88 C87 Fe3 170.9(3) .
C87 C88 C89 173.3(3) .
C88 C89 C93 126.1(3) .
C88 C89 C90 127.0(3) .
C93 C89 C90 106.8(3) .
C88 C89 Fe4 125.8(2) .
C93 C89 Fe4 69.98(18) .
C90 C89 Fe4 68.40(17) .
C91 C90 C89 108.6(4) .
C91 C90 Fe4 70.1(2) .
C89 C90 Fe4 70.24(18) .
C91 C90 H90 125.7 .
C89 C90 H90 125.7 .
Fe4 C90 H90 125.6 .
C92 C91 C90 108.1(3) .
C92 C91 Fe4 70.7(2) .
C90 C91 Fe4 69.23(19) .
C92 C91 H91 125.9 .
C90 C91 H91 125.9 .
Fe4 C91 H91 125.8 .
C91 C92 C93 108.9(4) .
C91 C92 Fe4 69.2(2) .
C93 C92 Fe4 69.9(2) .
C91 C92 H92 125.6 .
C93 C92 H92 125.6 .
Fe4 C92 H92 127 .
C92 C93 C89 107.6(4) .
C92 C93 Fe4 69.5(2) .
C89 C93 Fe4 69.18(19) .
C92 C93 H93 126.2 .
C89 C93 H93 126.2 .
Fe4 C93 H93 126.6 .
C90 Fe4 C96 149.39(15) .
C90 Fe4 C91 40.70(14) .
C96 Fe4 C91 169.65(16) .
C90 Fe4 C97 116.13(15) .
C96 Fe4 C97 40.72(16) .
C91 Fe4 C97 147.23(18) .
C90 Fe4 C89 41.36(14) .
C96 Fe4 C89 117.44(14) .
C91 Fe4 C89 69.05(14) .
C97 Fe4 C89 109.71(13) .
C90 Fe4 C95 167.97(15) .
C96 Fe4 C95 40.86(15) .
C91 Fe4 C95 129.64(16) .
C97 Fe4 C95 68.41(16) .
C89 Fe4 C95 149.68(15) .
C90 Fe4 C92 67.99(17) .
C96 Fe4 C92 132.56(19) .
C91 Fe4 C92 40.17(18) .
C97 Fe4 C92 172.06(18) .
C89 Fe4 C92 68.44(14) .
C95 Fe4 C92 109.02(17) .
C90 Fe4 C93 68.76(16) .
C96 Fe4 C93 110.54(16) .
C91 Fe4 C93 68.48(17) .
C97 Fe4 C93 133.10(15) .
C89 Fe4 C93 40.84(14) .
C95 Fe4 C93 117.14(16) .
C92 Fe4 C93 40.60(16) .
C90 Fe4 C94 128.75(15) .
C96 Fe4 C94 68.65(14) .
C91 Fe4 C94 106.46(15) .
C97 Fe4 C94 68.14(14) .
C89 Fe4 C94 168.81(15) .
C95 Fe4 C94 40.86(15) .
C92 Fe4 C94 115.23(15) .
C93 Fe4 C94 148.33(15) .
C90 Fe4 C98 107.18(15) .
C96 Fe4 C98 68.58(15) .
C91 Fe4 C98 114.09(16) .
C97 Fe4 C98 40.57(13) .
C89 Fe4 C98 130.97(13) .
C95 Fe4 C98 68.45(15) .
C92 Fe4 C98 146.43(16) .
C93 Fe4 C98 171.03(14) .
C94 Fe4 C98 40.39(14) .
C98 C94 C95 108.1(3) .
C98 C94 Fe4 70.01(18) .
C95 C94 Fe4 69.20(19) .
C98 C94 H94 125.9 .
C95 C94 H94 125.9 .
Fe4 C94 H94 126.4 .
C96 C95 C94 107.5(3) .
C96 C95 Fe4 68.77(19) .
C94 C95 Fe4 69.94(19) .
C96 C95 H95 126.2 .
C94 C95 H95 126.2 .
Fe4 C95 H95 126.6 .
C97 C96 C95 108.2(3) .
C97 C96 Fe4 70.28(19) .
C95 C96 Fe4 70.37(19) .
C97 C96 H96 125.9 .
C95 C96 H96 125.9 .
Fe4 C96 H96 125.1 .
C96 C97 C98 108.5(3) .
C96 C97 Fe4 69.0(2) .
C98 C97 Fe4 70.45(19) .
C96 C97 H97 125.8 .
C98 C97 H97 125.8 .
Fe4 C97 H97 126.4 .
C94 C98 C97 107.6(3) .
C94 C98 C46 125.6(3) .
C97 C98 C46 126.7(3) .
C94 C98 Fe4 69.6(2) .
C97 C98 Fe4 69.0(2) .
C46 C98 Fe4 124.2(2) .
C104 C101 C106 121.5(4) .
C104 C101 C102 116.2(4) .
C106 C101 C102 122.1(4) .
N103 C102 C101 179.7(7) .
N105 C104 C101 179.0(6) .
C101 C106 C109 123.3(4) .
C101 C106 C107 121.1(4) .
C109 C106 C107 115.6(4) .
C108 C107 C106 121.7(4) .
C108 C107 H107 119.2 .
C106 C107 H107 119.2 .
C107 C108 C111 121.8(4) .
C107 C108 H108 119.1 .
C111 C108 H108 119.1 .
C110 C109 C106 122.0(4) .
C110 C109 H109 119 .
C106 C109 H109 119 .
C109 C110 C111 121.8(4) .
C109 C110 H110 119.1 .
C111 C110 H110 119.1 .
C110 C111 C108 117.1(4) .
C110 C111 C112 122.2(4) .
C108 C111 C112 120.7(4) .
C115 C112 C111 125.0(5) .
C115 C112 C113 115.0(5) .
C111 C112 C113 119.9(5) .
N114 C113 C112 175.4(6) .
N116 C115 C112 164.4(12) .
C202 C201 C206 121.1(3) .
C202 C201 C204 117.9(3) .
C206 C201 C204 121.0(3) .
N203 C202 C201 177.2(4) .
N205 C204 C201 177.3(4) .
C209 C206 C201 121.4(3) .
C209 C206 C207 117.6(3) .
C201 C206 C207 121.0(3) .
C209 C207 C206 120.8(3) 2_677
C209 C207 H207 119.6 2_677
C206 C207 H207 119.6 .
C207 C209 C206 121.6(3) 2_677
C207 C209 H209 119.2 2_677
C206 C209 H209 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.877(3) .
Fe1 C3 2.136(3) .
Fe1 C4 2.138(3) .
Fe1 C5 2.141(3) .
Fe1 C2 2.168(3) .
Fe1 C1 2.196(3) .
Fe1 P2 2.2413(10) .
Fe1 P1 2.2540(9) .
P1 C31 1.836(3) .
P1 C25 1.850(3) .
P1 C12 1.864(3) .
P2 C13 1.828(3) .
P2 C19 1.841(3) .
P2 C11 1.846(3) .
C1 C2 1.416(4) .
C1 C5 1.438(5) .
C1 C6 1.496(5) .
C2 C3 1.432(5) .
C2 C7 1.511(5) .
C3 C4 1.421(5) .
C3 C8 1.509(5) .
C4 C5 1.435(5) .
C4 C9 1.497(5) .
C5 C10 1.496(4) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.524(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.384(5) .
C13 C18 1.391(5) .
C14 C15 1.394(5) .
C14 H14 0.95 .
C15 C16 1.365(6) .
C15 H15 0.95 .
C16 C17 1.374(7) .
C16 H16 0.95 .
C17 C18 1.393(5) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.380(5) .
C19 C20 1.409(5) .
C20 C21 1.391(6) .
C20 H20 0.95 .
C21 C22 1.377(7) .
C21 H21 0.95 .
C22 C23 1.361(7) .
C22 H22 0.95 .
C23 C24 1.397(6) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C30 1.398(5) .
C25 C26 1.401(5) .
C26 C27 1.403(5) .
C26 H26 0.95 .
C27 C28 1.378(6) .
C27 H27 0.95 .
C28 C29 1.379(7) .
C28 H28 0.95 .
C29 C30 1.414(5) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C36 1.393(5) .
C31 C32 1.402(4) .
C32 C33 1.393(5) .
C32 H32 0.95 .
C33 C34 1.370(6) .
C33 H33 0.95 .
C34 C35 1.392(5) .
C34 H34 0.95 .
C35 C36 1.401(5) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.232(4) .
C38 C39 1.423(4) .
C39 C40 1.439(5) .
C39 C43 1.455(5) .
C39 Fe2 2.056(3) .
C40 C41 1.415(5) .
C40 Fe2 2.057(3) .
C40 H40 0.95 .
C41 C42 1.419(6) .
C41 Fe2 2.061(3) .
C41 H41 0.95 .
C42 C43 1.411(5) .
C42 Fe2 2.042(3) .
C42 H42 0.95 .
C43 Fe2 2.021(3) .
C43 H43 0.95 .
Fe2 C48 2.047(3) .
Fe2 C44 2.049(3) .
Fe2 C47 2.051(3) .
Fe2 C45 2.053(3) .
Fe2 C46 2.075(3) .
C44 C45 1.419(5) .
C44 C48 1.427(5) .
C44 H44 0.95 .
C45 C46 1.435(5) .
C45 H45 0.95 .
C46 C47 1.435(5) .
C46 C98 1.473(5) .
C47 C48 1.419(5) .
C47 H47 0.95 .
C48 H48 0.95 .
Fe3 C87 1.856(3) .
Fe3 C51 2.133(3) .
Fe3 C55 2.135(3) .
Fe3 C54 2.141(3) .
Fe3 C52 2.165(3) .
Fe3 C53 2.184(3) .
Fe3 P52 2.2280(9) .
Fe3 P51 2.2375(9) .
P51 C63 1.835(3) .
P51 C69 1.845(3) .
P51 C61 1.861(3) .
P52 C81 1.831(3) .
P52 C75 1.832(3) .
P52 C62 1.848(3) .
C51 C55 1.423(4) .
C51 C52 1.428(5) .
C51 C56 1.507(4) .
C52 C53 1.426(4) .
C52 C57 1.501(4) .
C53 C54 1.422(5) .
C53 C58 1.507(4) .
C54 C55 1.432(4) .
C54 C59 1.505(4) .
C55 C60 1.502(5) .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C57 H57A 0.98 .
C57 H57B 0.98 .
C57 H57C 0.98 .
C58 H58A 0.98 .
C58 H58B 0.98 .
C58 H58C 0.98 .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 C62 1.532(4) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 H62A 0.99 .
C62 H62B 0.99 .
C63 C68 1.383(5) .
C63 C64 1.408(4) .
C64 C65 1.397(5) .
C64 H64 0.95 .
C65 C66 1.376(6) .
C65 H65 0.95 .
C66 C67 1.382(5) .
C66 H66 0.95 .
C67 C68 1.404(4) .
C67 H67 0.95 .
C68 H68 0.95 .
C69 C74 1.382(5) .
C69 C70 1.404(5) .
C70 C71 1.386(5) .
C70 H70 0.95 .
C71 C72 1.371(7) .
C71 H71 0.95 .
C72 C73 1.377(7) .
C72 H72 0.95 .
C73 C74 1.404(5) .
C73 H73 0.95 .
C74 H74 0.95 .
C75 C76 1.390(4) .
C75 C80 1.395(5) .
C76 C77 1.392(5) .
C76 H76 0.95 .
C77 C78 1.378(5) .
C77 H77 0.95 .
C78 C79 1.393(5) .
C78 H78 0.95 .
C79 C80 1.387(5) .
C79 H79 0.95 .
C80 H80 0.95 .
C81 C86 1.397(4) .
C81 C82 1.405(4) .
C82 C83 1.395(4) .
C82 H82 0.95 .
C83 C84 1.392(5) .
C83 H83 0.95 .
C84 C85 1.379(5) .
C84 H84 0.95 .
C85 C86 1.396(4) .
C85 H85 0.95 .
C86 H86 0.95 .
C87 C88 1.243(4) .
C88 C89 1.413(4) .
C89 C93 1.432(5) .
C89 C90 1.438(5) .
C89 Fe4 2.048(3) .
C90 C91 1.411(5) .
C90 Fe4 2.023(3) .
C90 H90 0.95 .
C91 C92 1.404(6) .
C91 Fe4 2.034(4) .
C91 H91 0.95 .
C92 C93 1.426(6) .
C92 Fe4 2.053(4) .
C92 H92 0.95 .
C93 Fe4 2.058(4) .
C93 H93 0.95 .
Fe4 C96 2.029(3) .
Fe4 C97 2.046(3) .
Fe4 C95 2.050(3) .
Fe4 C94 2.060(3) .
Fe4 C98 2.066(3) .
C94 C98 1.424(5) .
C94 C95 1.435(6) .
C94 H94 0.95 .
C95 C96 1.424(5) .
C95 H95 0.95 .
C96 C97 1.418(6) .
C96 H96 0.95 .
C97 C98 1.426(5) .
C97 H97 0.95 .
C101 C104 1.408(7) .
C101 C106 1.414(6) .
C101 C102 1.431(6) .
C102 N103 1.140(5) .
C104 N105 1.146(6) .
C106 C109 1.427(6) .
C106 C107 1.428(6) .
C107 C108 1.363(6) .
C107 H107 0.95 .
C108 C111 1.416(6) .
C108 H108 0.95 .
C109 C110 1.366(6) .
C109 H109 0.95 .
C110 C111 1.400(6) .
C110 H110 0.95 .
C111 C112 1.433(7) .
C112 C115 1.296(7) .
C112 C113 1.446(7) .
C113 N114 1.141(5) .
C115 N116 0.950(13) .
C201 C202 1.414(5) .
C201 C206 1.426(5) .
C201 C204 1.430(5) .
C202 N203 1.154(5) .
C204 N205 1.144(4) .
C206 C209 1.411(5) .
C206 C207 1.432(5) .
C207 C209 1.367(5) 2_677
C207 H207 0.95 .
C209 C207 1.367(5) 2_677
C209 H209 0.95 .
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_4
C37 Fe1 P1 C31 -47.28(15) .
C3 Fe1 P1 C31 72.61(15) .
C4 Fe1 P1 C31 41.98(16) .
C5 Fe1 P1 C31 65.1(4) .
C2 Fe1 P1 C31 112.14(15) .
C1 Fe1 P1 C31 135.45(18) .
P2 Fe1 P1 C31 -131.36(11) .
C37 Fe1 P1 C25 -169.30(17) .
C3 Fe1 P1 C25 -49.41(18) .
C4 Fe1 P1 C25 -80.04(18) .
C5 Fe1 P1 C25 -56.9(4) .
C2 Fe1 P1 C25 -9.89(18) .
C1 Fe1 P1 C25 13.4(2) .
P2 Fe1 P1 C25 106.61(15) .
C37 Fe1 P1 C12 70.94(16) .
C3 Fe1 P1 C12 -169.17(16) .
C4 Fe1 P1 C12 160.21(17) .
C5 Fe1 P1 C12 -176.7(4) .
C2 Fe1 P1 C12 -129.64(16) .
C1 Fe1 P1 C12 -106.33(19) .
P2 Fe1 P1 C12 -13.14(13) .
C37 Fe1 P2 C13 60.74(15) .
C3 Fe1 P2 C13 -107.1(2) .
C4 Fe1 P2 C13 -18.9(2) .
C5 Fe1 P2 C13 -33.17(16) .
C2 Fe1 P2 C13 -104.14(15) .
C1 Fe1 P2 C13 -70.60(15) .
P1 Fe1 P2 C13 151.22(13) .
C37 Fe1 P2 C19 -173.66(15) .
C3 Fe1 P2 C19 18.5(3) .
C4 Fe1 P2 C19 106.7(2) .
C5 Fe1 P2 C19 92.43(15) .
C2 Fe1 P2 C19 21.46(16) .
C1 Fe1 P2 C19 54.99(15) .
P1 Fe1 P2 C19 -83.18(12) .
C37 Fe1 P2 C11 -57.68(14) .
C3 Fe1 P2 C11 134.5(2) .
C4 Fe1 P2 C11 -137.3(2) .
C5 Fe1 P2 C11 -151.59(14) .
C2 Fe1 P2 C11 137.44(14) .
C1 Fe1 P2 C11 170.98(14) .
P1 Fe1 P2 C11 32.80(11) .
C37 Fe1 C1 C2 145.3(2) .
C3 Fe1 C1 C2 37.6(2) .
C4 Fe1 C1 C2 80.8(2) .
C5 Fe1 C1 C2 119.2(3) .
P2 Fe1 C1 C2 -126.75(19) .
P1 Fe1 C1 C2 -38.4(3) .
C37 Fe1 C1 C5 26.1(3) .
C3 Fe1 C1 C5 -81.5(2) .
C4 Fe1 C1 C5 -38.4(2) .
C2 Fe1 C1 C5 -119.2(3) .
P2 Fe1 C1 C5 114.08(19) .
P1 Fe1 C1 C5 -157.53(16) .
C37 Fe1 C1 C6 -92.4(4) .
C3 Fe1 C1 C6 159.9(4) .
C4 Fe1 C1 C6 -156.9(4) .
C5 Fe1 C1 C6 -118.5(4) .
C2 Fe1 C1 C6 122.3(4) .
P2 Fe1 C1 C6 -4.4(3) .
P1 Fe1 C1 C6 83.9(4) .
C5 C1 C2 C3 -1.6(4) .
C6 C1 C2 C3 171.0(3) .
Fe1 C1 C2 C3 -60.1(2) .
C5 C1 C2 C7 -168.5(3) .
C6 C1 C2 C7 4.2(6) .
Fe1 C1 C2 C7 133.0(3) .
C5 C1 C2 Fe1 58.5(2) .
C6 C1 C2 Fe1 -128.9(3) .
C37 Fe1 C2 C1 -79.7(3) .
C3 Fe1 C2 C1 -118.6(3) .
C4 Fe1 C2 C1 -80.7(2) .
C5 Fe1 C2 C1 -37.2(2) .
P2 Fe1 C2 C1 63.4(2) .
P1 Fe1 C2 C1 154.67(18) .
C37 Fe1 C2 C3 38.8(4) .
C4 Fe1 C2 C3 37.84(18) .
C5 Fe1 C2 C3 81.4(2) .
C1 Fe1 C2 C3 118.6(3) .
P2 Fe1 C2 C3 -178.06(15) .
P1 Fe1 C2 C3 -86.78(18) .
C37 Fe1 C2 C7 156.3(3) .
C3 Fe1 C2 C7 117.5(4) .
C4 Fe1 C2 C7 155.4(4) .
C5 Fe1 C2 C7 -161.1(4) .
C1 Fe1 C2 C7 -123.9(5) .
P2 Fe1 C2 C7 -60.6(4) .
P1 Fe1 C2 C7 30.7(4) .
C1 C2 C3 C4 0.2(4) .
C7 C2 C3 C4 167.5(3) .
Fe1 C2 C3 C4 -61.6(2) .
C1 C2 C3 C8 -169.6(3) .
C7 C2 C3 C8 -2.3(5) .
Fe1 C2 C3 C8 128.6(3) .
C1 C2 C3 Fe1 61.8(2) .
C7 C2 C3 Fe1 -130.9(3) .
C37 Fe1 C3 C4 -44.3(2) .
C5 Fe1 C3 C4 37.98(18) .
C2 Fe1 C3 C4 117.6(3) .
C1 Fe1 C3 C4 80.93(19) .
P2 Fe1 C3 C4 121.8(2) .
P1 Fe1 C3 C4 -139.92(17) .
C37 Fe1 C3 C2 -161.87(18) .
C4 Fe1 C3 C2 -117.6(3) .
C5 Fe1 C3 C2 -79.64(19) .
C1 Fe1 C3 C2 -36.69(18) .
P2 Fe1 C3 C2 4.2(3) .
P1 Fe1 C3 C2 102.46(17) .
C37 Fe1 C3 C8 77.0(4) .
C4 Fe1 C3 C8 121.2(4) .
C5 Fe1 C3 C8 159.2(4) .
C2 Fe1 C3 C8 -121.2(4) .
C1 Fe1 C3 C8 -157.8(4) .
P2 Fe1 C3 C8 -116.9(3) .
P1 Fe1 C3 C8 -18.7(4) .
C2 C3 C4 C5 1.3(4) .
C8 C3 C4 C5 171.0(3) .
Fe1 C3 C4 C5 -61.1(2) .
C2 C3 C4 C9 -171.9(3) .
C8 C3 C4 C9 -2.2(5) .
Fe1 C3 C4 C9 125.8(3) .
C2 C3 C4 Fe1 62.3(2) .
C8 C3 C4 Fe1 -128.0(3) .
C37 Fe1 C4 C3 142.55(19) .
C5 Fe1 C4 C3 -117.8(3) .
C2 Fe1 C4 C3 -37.87(18) .
C1 Fe1 C4 C3 -79.9(2) .
P2 Fe1 C4 C3 -139.38(17) .
P1 Fe1 C4 C3 53.1(2) .
C37 Fe1 C4 C5 -99.63(19) .
C3 Fe1 C4 C5 117.8(3) .
C2 Fe1 C4 C5 79.9(2) .
C1 Fe1 C4 C5 37.95(18) .
P2 Fe1 C4 C5 -21.6(3) .
P1 Fe1 C4 C5 170.93(15) .
C37 Fe1 C4 C9 19.9(3) .
C3 Fe1 C4 C9 -122.7(4) .
C5 Fe1 C4 C9 119.5(4) .
C2 Fe1 C4 C9 -160.5(4) .
C1 Fe1 C4 C9 157.5(4) .
P2 Fe1 C4 C9 98.0(3) .
P1 Fe1 C4 C9 -69.6(3) .
C3 C4 C5 C1 -2.3(4) .
C9 C4 C5 C1 171.1(3) .
Fe1 C4 C5 C1 -63.3(2) .
C3 C4 C5 C10 -177.0(3) .
C9 C4 C5 C10 -3.7(5) .
Fe1 C4 C5 C10 121.9(3) .
C3 C4 C5 Fe1 61.1(2) .
C9 C4 C5 Fe1 -125.6(3) .
C2 C1 C5 C4 2.4(4) .
C6 C1 C5 C4 -170.4(3) .
Fe1 C1 C5 C4 61.8(2) .
C2 C1 C5 C10 177.2(3) .
C6 C1 C5 C10 4.4(5) .
Fe1 C1 C5 C10 -123.4(4) .
C2 C1 C5 Fe1 -59.4(2) .
C6 C1 C5 Fe1 127.8(3) .
C37 Fe1 C5 C4 82.2(2) .
C3 Fe1 C5 C4 -37.64(19) .
C2 Fe1 C5 C4 -80.7(2) .
C1 Fe1 C5 C4 -117.1(3) .
P2 Fe1 C5 C4 167.97(16) .
P1 Fe1 C5 C4 -29.5(5) .
C37 Fe1 C5 C1 -160.7(2) .
C3 Fe1 C5 C1 79.5(2) .
C4 Fe1 C5 C1 117.1(3) .
C2 Fe1 C5 C1 36.39(19) .
P2 Fe1 C5 C1 -74.91(19) .
P1 Fe1 C5 C1 87.6(4) .
C37 Fe1 C5 C10 -38.8(3) .
C3 Fe1 C5 C10 -158.6(3) .
C4 Fe1 C5 C10 -121.0(4) .
C2 Fe1 C5 C10 158.3(3) .
C1 Fe1 C5 C10 121.9(4) .
P2 Fe1 C5 C10 47.0(3) .
P1 Fe1 C5 C10 -150.4(3) .
C13 P2 C11 C12 -175.4(2) .
C19 P2 C11 C12 77.1(3) .
Fe1 P2 C11 C12 -50.4(3) .
P2 C11 C12 P1 40.0(3) .
C31 P1 C12 C11 109.6(3) .
C25 P1 C12 C11 -144.3(2) .
Fe1 P1 C12 C11 -14.1(3) .
C19 P2 C13 C14 148.8(3) .
C11 P2 C13 C14 41.3(4) .
Fe1 P2 C13 C14 -77.1(3) .
C19 P2 C13 C18 -33.6(4) .
C11 P2 C13 C18 -141.1(3) .
Fe1 P2 C13 C18 100.5(3) .
C18 C13 C14 C15 -3.5(6) .
P2 C13 C14 C15 174.2(3) .
C13 C14 C15 C16 2.8(7) .
C14 C15 C16 C17 -0.6(7) .
C15 C16 C17 C18 -0.8(8) .
C14 C13 C18 C17 2.1(6) .
P2 C13 C18 C17 -175.6(4) .
C16 C17 C18 C13 0.0(8) .
C13 P2 C19 C24 137.2(3) .
C11 P2 C19 C24 -112.5(3) .
Fe1 P2 C19 C24 5.4(3) .
C13 P2 C19 C20 -42.6(3) .
C11 P2 C19 C20 67.6(3) .
Fe1 P2 C19 C20 -174.5(2) .
C24 C19 C20 C21 -0.8(5) .
P2 C19 C20 C21 179.1(3) .
C19 C20 C21 C22 -0.3(6) .
C20 C21 C22 C23 1.0(6) .
C21 C22 C23 C24 -0.5(6) .
C20 C19 C24 C23 1.3(5) .
P2 C19 C24 C23 -178.6(3) .
C22 C23 C24 C19 -0.7(6) .
C31 P1 C25 C30 -35.5(3) .
C12 P1 C25 C30 -144.6(3) .
Fe1 P1 C25 C30 92.5(3) .
C31 P1 C25 C26 148.3(3) .
C12 P1 C25 C26 39.2(3) .
Fe1 P1 C25 C26 -83.7(3) .
C30 C25 C26 C27 0.3(5) .
P1 C25 C26 C27 176.5(3) .
C25 C26 C27 C28 -1.2(6) .
C26 C27 C28 C29 0.9(6) .
C27 C28 C29 C30 0.2(6) .
C26 C25 C30 C29 0.8(5) .
P1 C25 C30 C29 -175.5(3) .
C28 C29 C30 C25 -1.1(6) .
C25 P1 C31 C36 115.9(3) .
C12 P1 C31 C36 -136.8(3) .
Fe1 P1 C31 C36 -16.3(3) .
C25 P1 C31 C32 -61.4(3) .
C12 P1 C31 C32 45.8(3) .
Fe1 P1 C31 C32 166.4(2) .
C36 C31 C32 C33 0.0(5) .
P1 C31 C32 C33 177.3(2) .
C31 C32 C33 C34 -1.0(5) .
C32 C33 C34 C35 0.7(5) .
C33 C34 C35 C36 0.6(5) .
C32 C31 C36 C35 1.3(5) .
P1 C31 C36 C35 -176.0(2) .
C34 C35 C36 C31 -1.6(5) .
C3 Fe1 C37 C38 92(2) .
C4 Fe1 C37 C38 66(2) .
C5 Fe1 C37 C38 27(2) .
C2 Fe1 C37 C38 65(3) .
C1 Fe1 C37 C38 11(3) .
P2 Fe1 C37 C38 -83(2) .
P1 Fe1 C37 C38 -167(2) .
Fe1 C37 C38 C39 29(7) .
C37 C38 C39 C40 -109(5) .
C37 C38 C39 C43 73(5) .
C37 C38 C39 Fe2 161(5) .
C38 C39 C40 C41 180.0(3) .
C43 C39 C40 C41 -1.5(3) .
Fe2 C39 C40 C41 -59.5(2) .
C38 C39 C40 Fe2 -120.5(3) .
C43 C39 C40 Fe2 58.0(2) .
C39 C40 C41 C42 1.1(4) .
Fe2 C40 C41 C42 -58.1(2) .
C39 C40 C41 Fe2 59.2(2) .
C40 C41 C42 C43 -0.3(4) .
Fe2 C41 C42 C43 -58.8(2) .
C40 C41 C42 Fe2 58.5(2) .
C41 C42 C43 C39 -0.7(4) .
Fe2 C42 C43 C39 -60.5(2) .
C41 C42 C43 Fe2 59.8(2) .
C38 C39 C43 C42 179.9(3) .
C40 C39 C43 C42 1.4(3) .
Fe2 C39 C43 C42 60.5(2) .
C38 C39 C43 Fe2 119.3(3) .
C40 C39 C43 Fe2 -59.2(2) .
C39 C43 Fe2 C42 118.8(3) .
C42 C43 Fe2 C48 -171.7(3) .
C39 C43 Fe2 C48 -52.8(5) .
C42 C43 Fe2 C44 48.9(6) .
C39 C43 Fe2 C44 167.7(4) .
C42 C43 Fe2 C47 158.2(2) .
C39 C43 Fe2 C47 -83.0(2) .
C42 C43 Fe2 C45 76.3(3) .
C39 C43 Fe2 C45 -164.92(19) .
C42 C43 Fe2 C39 -118.8(3) .
C42 C43 Fe2 C40 -80.8(3) .
C39 C43 Fe2 C40 38.1(2) .
C42 C43 Fe2 C41 -37.5(2) .
C39 C43 Fe2 C41 81.3(2) .
C42 C43 Fe2 C46 116.7(3) .
C39 C43 Fe2 C46 -124.5(2) .
C41 C42 Fe2 C43 -119.4(3) .
C43 C42 Fe2 C48 168.0(5) .
C41 C42 Fe2 C48 48.6(6) .
C43 C42 Fe2 C44 -162.4(2) .
C41 C42 Fe2 C44 78.2(3) .
C43 C42 Fe2 C47 -47.8(4) .
C41 C42 Fe2 C47 -167.2(3) .
C43 C42 Fe2 C45 -122.0(2) .
C41 C42 Fe2 C45 118.6(2) .
C43 C42 Fe2 C39 38.7(2) .
C41 C42 Fe2 C39 -80.7(2) .
C43 C42 Fe2 C40 82.8(2) .
C41 C42 Fe2 C40 -36.6(2) .
C43 C42 Fe2 C41 119.4(3) .
C43 C42 Fe2 C46 -79.6(3) .
C41 C42 Fe2 C46 160.97(19) .
C38 C39 Fe2 C43 -120.4(4) .
C40 C39 Fe2 C43 118.4(3) .
C38 C39 Fe2 C42 -158.0(4) .
C40 C39 Fe2 C42 80.8(2) .
C43 C39 Fe2 C42 -37.6(2) .
C38 C39 Fe2 C48 37.0(4) .
C40 C39 Fe2 C48 -84.2(2) .
C43 C39 Fe2 C48 157.4(2) .
C38 C39 Fe2 C44 69.7(5) .
C40 C39 Fe2 C44 -51.5(4) .
C43 C39 Fe2 C44 -169.9(3) .
C38 C39 Fe2 C47 -5.1(4) .
C40 C39 Fe2 C47 -126.3(2) .
C43 C39 Fe2 C47 115.3(2) .
C38 C39 Fe2 C45 -77.8(5) .
C40 C39 Fe2 C45 161.0(4) .
C43 C39 Fe2 C45 42.5(5) .
C38 C39 Fe2 C40 121.2(4) .
C43 C39 Fe2 C40 -118.4(3) .
C38 C39 Fe2 C41 158.4(4) .
C40 C39 Fe2 C41 37.2(2) .
C43 C39 Fe2 C41 -81.2(2) .
C38 C39 Fe2 C46 -46.6(4) .
C40 C39 Fe2 C46 -167.9(2) .
C43 C39 Fe2 C46 73.7(2) .
C41 C40 Fe2 C43 80.6(3) .
C39 C40 Fe2 C43 -38.84(19) .
C41 C40 Fe2 C42 36.9(2) .
C39 C40 Fe2 C42 -82.6(2) .
C41 C40 Fe2 C48 -125.4(3) .
C39 C40 Fe2 C48 115.1(2) .
C41 C40 Fe2 C44 -82.1(3) .
C39 C40 Fe2 C44 158.44(19) .
C41 C40 Fe2 C47 -167.4(2) .
C39 C40 Fe2 C47 73.1(2) .
C41 C40 Fe2 C45 -45.5(5) .
C39 C40 Fe2 C45 -165.0(3) .
C41 C40 Fe2 C39 119.4(3) .
C39 C40 Fe2 C41 -119.4(3) .
C41 C40 Fe2 C46 154.9(4) .
C39 C40 Fe2 C46 35.5(6) .
C40 C41 Fe2 C43 -83.1(2) .
C42 C41 Fe2 C43 37.6(2) .
C40 C41 Fe2 C42 -120.7(3) .
C40 C41 Fe2 C48 75.0(3) .
C42 C41 Fe2 C48 -164.3(2) .
C40 C41 Fe2 C44 117.2(2) .
C42 C41 Fe2 C44 -122.1(2) .
C40 C41 Fe2 C47 39.1(6) .
C42 C41 Fe2 C47 159.7(4) .
C40 C41 Fe2 C45 160.3(2) .
C42 C41 Fe2 C45 -79.0(2) .
C40 C41 Fe2 C39 -37.9(2) .
C42 C41 Fe2 C39 82.8(2) .
C42 C41 Fe2 C40 120.7(3) .
C40 C41 Fe2 C46 -162.6(3) .
C42 C41 Fe2 C46 -42.0(4) .
C43 Fe2 C44 C45 36.3(6) .
C42 Fe2 C44 C45 73.2(3) .
C48 Fe2 C44 C45 -119.3(3) .
C47 Fe2 C44 C45 -81.5(2) .
C39 Fe2 C44 C45 -164.6(3) .
C40 Fe2 C44 C45 158.2(2) .
C41 Fe2 C44 C45 115.5(2) .
C46 Fe2 C44 C45 -37.54(19) .
C43 Fe2 C44 C48 155.6(4) .
C42 Fe2 C44 C48 -167.4(2) .
C47 Fe2 C44 C48 37.9(2) .
C45 Fe2 C44 C48 119.3(3) .
C39 Fe2 C44 C48 -45.2(4) .
C40 Fe2 C44 C48 -82.5(2) .
C41 Fe2 C44 C48 -125.1(2) .
C46 Fe2 C44 C48 81.8(2) .
C48 C44 C45 C46 0.6(3) .
Fe2 C44 C45 C46 59.9(2) .
C48 C44 C45 Fe2 -59.2(2) .
C43 Fe2 C45 C44 -166.6(2) .
C42 Fe2 C45 C44 -125.3(2) .
C48 Fe2 C45 C44 37.8(2) .
C47 Fe2 C45 C44 81.5(2) .
C39 Fe2 C45 C44 160.8(4) .
C40 Fe2 C45 C44 -51.1(4) .
C41 Fe2 C45 C44 -83.6(3) .
C46 Fe2 C45 C44 119.6(3) .
C43 Fe2 C45 C46 73.8(2) .
C42 Fe2 C45 C46 115.1(2) .
C48 Fe2 C45 C46 -81.9(2) .
C44 Fe2 C45 C46 -119.6(3) .
C47 Fe2 C45 C46 -38.1(2) .
C39 Fe2 C45 C46 41.2(5) .
C40 Fe2 C45 C46 -170.7(3) .
C41 Fe2 C45 C46 156.7(2) .
C44 C45 C46 C47 -0.7(3) .
Fe2 C45 C46 C47 58.6(2) .
C44 C45 C46 C98 -179.7(3) .
Fe2 C45 C46 C98 -120.4(3) .
C44 C45 C46 Fe2 -59.3(2) .
C43 Fe2 C46 C45 -123.6(2) .
C42 Fe2 C46 C45 -82.0(2) .
C48 Fe2 C46 C45 81.3(2) .
C44 Fe2 C46 C45 37.4(2) .
C47 Fe2 C46 C45 118.6(3) .
C39 Fe2 C46 C45 -165.2(2) .
C40 Fe2 C46 C45 167.5(4) .
C41 Fe2 C46 C45 -52.4(4) .
C43 Fe2 C46 C47 117.8(2) .
C42 Fe2 C46 C47 159.4(2) .
C48 Fe2 C46 C47 -37.23(19) .
C44 Fe2 C46 C47 -81.2(2) .
C45 Fe2 C46 C47 -118.6(3) .
C39 Fe2 C46 C47 76.2(2) .
C40 Fe2 C46 C47 48.9(5) .
C41 Fe2 C46 C47 -170.9(3) .
C43 Fe2 C46 C98 -2.3(3) .
C42 Fe2 C46 C98 39.3(3) .
C48 Fe2 C46 C98 -157.3(3) .
C44 Fe2 C46 C98 158.7(3) .
C47 Fe2 C46 C98 -120.1(4) .
C45 Fe2 C46 C98 121.4(4) .
C39 Fe2 C46 C98 -43.8(3) .
C40 Fe2 C46 C98 -71.1(6) .
C41 Fe2 C46 C98 69.0(5) .
C45 C46 C47 C48 0.5(3) .
C98 C46 C47 C48 179.6(3) .
Fe2 C46 C47 C48 59.2(2) .
C45 C46 C47 Fe2 -58.7(2) .
C98 C46 C47 Fe2 120.4(3) .
C43 Fe2 C47 C48 161.3(2) .
C42 Fe2 C47 C48 -165.0(3) .
C44 Fe2 C47 C48 -38.1(2) .
C45 Fe2 C47 C48 -81.8(2) .
C39 Fe2 C47 C48 117.5(2) .
C40 Fe2 C47 C48 76.4(2) .
C41 Fe2 C47 C48 46.1(6) .
C46 Fe2 C47 C48 -119.9(3) .
C43 Fe2 C47 C46 -78.8(2) .
C42 Fe2 C47 C46 -45.1(4) .
C48 Fe2 C47 C46 119.9(3) .
C44 Fe2 C47 C46 81.8(2) .
C45 Fe2 C47 C46 38.1(2) .
C39 Fe2 C47 C46 -122.6(2) .
C40 Fe2 C47 C46 -163.6(2) .
C41 Fe2 C47 C46 166.0(5) .
C46 C47 C48 C44 -0.1(3) .
Fe2 C47 C48 C44 59.7(2) .
C46 C47 C48 Fe2 -59.8(2) .
C45 C44 C48 C47 -0.3(3) .
Fe2 C44 C48 C47 -59.8(2) .
C45 C44 C48 Fe2 59.5(2) .
C43 Fe2 C48 C47 -42.2(4) .
C42 Fe2 C48 C47 156.9(5) .
C44 Fe2 C48 C47 118.8(3) .
C45 Fe2 C48 C47 81.3(2) .
C39 Fe2 C48 C47 -80.4(2) .
C40 Fe2 C48 C47 -124.11(19) .
C41 Fe2 C48 C47 -165.44(19) .
C46 Fe2 C48 C47 37.38(18) .
C43 Fe2 C48 C44 -161.0(3) .
C42 Fe2 C48 C44 38.1(6) .
C47 Fe2 C48 C44 -118.8(3) .
C45 Fe2 C48 C44 -37.5(2) .
C39 Fe2 C48 C44 160.8(2) .
C40 Fe2 C48 C44 117.1(2) .
C41 Fe2 C48 C44 75.8(3) .
C46 Fe2 C48 C44 -81.4(2) .
C87 Fe3 P51 C63 56.79(15) .
C51 Fe3 P51 C63 -62.49(15) .
C55 Fe3 P51 C63 -30.43(16) .
C54 Fe3 P51 C63 -47.4(4) .
C52 Fe3 P51 C63 -102.21(15) .
C53 Fe3 P51 C63 -126.20(18) .
P52 Fe3 P51 C63 141.52(11) .
C87 Fe3 P51 C69 -179.53(17) .
C51 Fe3 P51 C69 61.19(17) .
C55 Fe3 P51 C69 93.26(18) .
C54 Fe3 P51 C69 76.3(4) .
C52 Fe3 P51 C69 21.48(17) .
C53 Fe3 P51 C69 -2.5(2) .
P52 Fe3 P51 C69 -94.80(14) .
C87 Fe3 P51 C61 -59.02(15) .
C51 Fe3 P51 C61 -178.30(15) .
C55 Fe3 P51 C61 -146.24(16) .
C54 Fe3 P51 C61 -163.2(4) .
C52 Fe3 P51 C61 141.99(15) .
C53 Fe3 P51 C61 118.00(19) .
P52 Fe3 P51 C61 25.71(12) .
C87 Fe3 P52 C81 -64.95(14) .
C51 Fe3 P52 C81 103.0(2) .
C55 Fe3 P52 C81 15.2(2) .
C54 Fe3 P52 C81 29.25(14) .
C52 Fe3 P52 C81 100.39(14) .
C53 Fe3 P52 C81 66.35(14) .
P51 Fe3 P52 C81 -152.95(11) .
C87 Fe3 P52 C75 171.28(14) .
C51 Fe3 P52 C75 -20.8(3) .
C55 Fe3 P52 C75 -108.6(2) .
C54 Fe3 P52 C75 -94.52(14) .
C52 Fe3 P52 C75 -23.38(15) .
C53 Fe3 P52 C75 -57.42(14) .
P51 Fe3 P52 C75 83.28(11) .
C87 Fe3 P52 C62 52.73(14) .
C51 Fe3 P52 C62 -139.3(2) .
C55 Fe3 P52 C62 132.89(19) .
C54 Fe3 P52 C62 146.93(14) .
C52 Fe3 P52 C62 -141.93(14) .
C53 Fe3 P52 C62 -175.97(13) .
P51 Fe3 P52 C62 -35.27(11) .
C87 Fe3 C51 C55 44.8(2) .
C54 Fe3 C51 C55 -37.81(18) .
C52 Fe3 C51 C55 -117.7(3) .
C53 Fe3 C51 C55 -80.4(2) .
P52 Fe3 C51 C55 -121.4(2) .
P51 Fe3 C51 C55 138.36(17) .
C87 Fe3 C51 C52 162.52(18) .
C55 Fe3 C51 C52 117.7(3) .
C54 Fe3 C51 C52 79.93(19) .
C53 Fe3 C51 C52 37.38(18) .
P52 Fe3 C51 C52 -3.7(3) .
P51 Fe3 C51 C52 -103.90(17) .
C87 Fe3 C51 C56 -77.5(4) .
C55 Fe3 C51 C56 -122.3(4) .
C54 Fe3 C51 C56 -160.1(4) .
C52 Fe3 C51 C56 120.0(4) .
C53 Fe3 C51 C56 157.3(4) .
P52 Fe3 C51 C56 116.3(3) .
P51 Fe3 C51 C56 16.1(4) .
C55 C51 C52 C53 -0.2(4) .
C56 C51 C52 C53 167.9(3) .
Fe3 C51 C52 C53 -61.7(2) .
C55 C51 C52 C57 -170.2(3) .
C56 C51 C52 C57 -2.1(5) .
Fe3 C51 C52 C57 128.2(3) .
C55 C51 C52 Fe3 61.5(2) .
C56 C51 C52 Fe3 -130.3(3) .
C87 Fe3 C52 C53 80.4(3) .
C51 Fe3 C52 C53 117.8(3) .
C55 Fe3 C52 C53 80.0(2) .
C54 Fe3 C52 C53 36.6(2) .
P52 Fe3 C52 C53 -63.9(2) .
P51 Fe3 C52 C53 -155.59(18) .
C87 Fe3 C52 C51 -37.4(4) .
C55 Fe3 C52 C51 -37.86(18) .
C54 Fe3 C52 C51 -81.3(2) .
C53 Fe3 C52 C51 -117.8(3) .
P52 Fe3 C52 C51 178.31(15) .
P51 Fe3 C52 C51 86.60(18) .
C87 Fe3 C52 C57 -154.8(3) .
C51 Fe3 C52 C57 -117.4(4) .
C55 Fe3 C52 C57 -155.2(3) .
C54 Fe3 C52 C57 161.4(4) .
C53 Fe3 C52 C57 124.8(4) .
P52 Fe3 C52 C57 60.9(3) .
P51 Fe3 C52 C57 -30.8(3) .
C51 C52 C53 C54 1.5(4) .
C57 C52 C53 C54 171.1(3) .
Fe3 C52 C53 C54 -58.8(2) .
C51 C52 C53 C58 -168.4(3) .
C57 C52 C53 C58 1.1(6) .
Fe3 C52 C53 C58 131.2(3) .
C51 C52 C53 Fe3 60.3(2) .
C57 C52 C53 Fe3 -130.1(4) .
C87 Fe3 C53 C54 -25.6(3) .
C51 Fe3 C53 C54 81.8(2) .
C55 Fe3 C53 C54 38.49(19) .
C52 Fe3 C53 C54 119.7(3) .
P52 Fe3 C53 C54 -113.94(17) .
P51 Fe3 C53 C54 158.39(15) .
C87 Fe3 C53 C52 -145.3(2) .
C51 Fe3 C53 C52 -37.9(2) .
C55 Fe3 C53 C52 -81.2(2) .
C54 Fe3 C53 C52 -119.7(3) .
P52 Fe3 C53 C52 126.35(19) .
P51 Fe3 C53 C52 38.7(3) .
C87 Fe3 C53 C58 92.7(3) .
C51 Fe3 C53 C58 -159.9(4) .
C55 Fe3 C53 C58 156.8(4) .
C54 Fe3 C53 C58 118.3(4) .
C52 Fe3 C53 C58 -122.0(4) .
P52 Fe3 C53 C58 4.4(3) .
P51 Fe3 C53 C58 -83.3(3) .
C52 C53 C54 C55 -2.3(4) .
C58 C53 C54 C55 167.9(3) .
Fe3 C53 C54 C55 -61.7(2) .
C52 C53 C54 C59 -177.4(3) .
C58 C53 C54 C59 -7.2(5) .
Fe3 C53 C54 C59 123.2(3) .
C52 C53 C54 Fe3 59.4(2) .
C58 C53 C54 Fe3 -130.4(3) .
C87 Fe3 C54 C53 161.04(19) .
C51 Fe3 C54 C53 -79.4(2) .
C55 Fe3 C54 C53 -117.1(3) .
C52 Fe3 C54 C53 -36.47(18) .
P52 Fe3 C54 C53 74.84(18) .
P51 Fe3 C54 C53 -95.8(4) .
C87 Fe3 C54 C55 -81.9(2) .
C51 Fe3 C54 C55 37.63(18) .
C52 Fe3 C54 C55 80.6(2) .
C53 Fe3 C54 C55 117.1(3) .
P52 Fe3 C54 C55 -168.09(16) .
P51 Fe3 C54 C55 21.3(5) .
C87 Fe3 C54 C59 38.1(3) .
C51 Fe3 C54 C59 157.6(3) .
C55 Fe3 C54 C59 120.0(4) .
C52 Fe3 C54 C59 -159.4(3) .
C53 Fe3 C54 C59 -122.9(4) .
P52 Fe3 C54 C59 -48.1(3) .
P51 Fe3 C54 C59 141.3(3) .
C52 C51 C55 C54 -1.2(4) .
C56 C51 C55 C54 -169.0(3) .
Fe3 C51 C55 C54 61.1(2) .
C52 C51 C55 C60 172.8(3) .
C56 C51 C55 C60 5.0(6) .
Fe3 C51 C55 C60 -124.9(3) .
C52 C51 C55 Fe3 -62.3(2) .
C56 C51 C55 Fe3 130.0(3) .
C53 C54 C55 C51 2.2(4) .
C59 C54 C55 C51 177.3(3) .
Fe3 C54 C55 C51 -60.9(2) .
C53 C54 C55 C60 -172.0(3) .
C59 C54 C55 C60 3.1(5) .
Fe3 C54 C55 C60 124.9(3) .
C53 C54 C55 Fe3 63.1(2) .
C59 C54 C55 Fe3 -121.7(3) .
C87 Fe3 C55 C51 -142.04(19) .
C54 Fe3 C55 C51 118.0(3) .
C52 Fe3 C55 C51 37.75(18) .
C53 Fe3 C55 C51 80.25(19) .
P52 Fe3 C55 C51 139.22(17) .
P51 Fe3 C55 C51 -55.8(2) .
C87 Fe3 C55 C54 99.95(19) .
C51 Fe3 C55 C54 -118.0(3) .
C52 Fe3 C55 C54 -80.26(19) .
C53 Fe3 C55 C54 -37.76(18) .
P52 Fe3 C55 C54 21.2(3) .
P51 Fe3 C55 C54 -173.82(14) .
C87 Fe3 C55 C60 -19.5(3) .
C51 Fe3 C55 C60 122.6(4) .
C54 Fe3 C55 C60 -119.4(4) .
C52 Fe3 C55 C60 160.3(3) .
C53 Fe3 C55 C60 -157.2(3) .
P52 Fe3 C55 C60 -98.2(3) .
P51 Fe3 C55 C60 66.8(3) .
C63 P51 C61 C62 -133.2(2) .
C69 P51 C61 C62 121.3(2) .
Fe3 P51 C61 C62 -8.7(3) .
P51 C61 C62 P52 -19.1(3) .
C81 P52 C62 C61 162.5(2) .
C75 P52 C62 C61 -90.3(2) .
Fe3 P52 C62 C61 39.6(2) .
C69 P51 C63 C68 -130.0(3) .
C61 P51 C63 C68 122.5(3) .
Fe3 P51 C63 C68 3.0(3) .
C69 P51 C63 C64 51.4(3) .
C61 P51 C63 C64 -56.1(3) .
Fe3 P51 C63 C64 -175.6(2) .
C68 C63 C64 C65 -0.1(5) .
P51 C63 C64 C65 178.5(3) .
C63 C64 C65 C66 1.5(5) .
C64 C65 C66 C67 -1.3(6) .
C65 C66 C67 C68 -0.3(5) .
C64 C63 C68 C67 -1.4(5) .
P51 C63 C68 C67 179.9(3) .
C66 C67 C68 C63 1.7(5) .
C63 P51 C69 C74 -142.3(3) .
C61 P51 C69 C74 -36.0(3) .
Fe3 P51 C69 C74 87.1(3) .
C63 P51 C69 C70 39.7(3) .
C61 P51 C69 C70 146.0(3) .
Fe3 P51 C69 C70 -90.9(3) .
C74 C69 C70 C71 0.0(5) .
P51 C69 C70 C71 178.1(3) .
C69 C70 C71 C72 0.1(6) .
C70 C71 C72 C73 -0.6(6) .
C71 C72 C73 C74 0.9(6) .
C70 C69 C74 C73 0.3(5) .
P51 C69 C74 C73 -177.7(3) .
C72 C73 C74 C69 -0.8(6) .
C81 P52 C75 C76 -130.0(2) .
C62 P52 C75 C76 119.8(3) .
Fe3 P52 C75 C76 -0.8(3) .
C81 P52 C75 C80 49.4(3) .
C62 P52 C75 C80 -60.8(3) .
Fe3 P52 C75 C80 178.6(2) .
C80 C75 C76 C77 -0.8(5) .
P52 C75 C76 C77 178.6(2) .
C75 C76 C77 C78 -0.4(5) .
C76 C77 C78 C79 1.2(5) .
C77 C78 C79 C80 -1.0(5) .
C78 C79 C80 C75 -0.2(5) .
C76 C75 C80 C79 1.1(4) .
P52 C75 C80 C79 -178.3(2) .
C75 P52 C81 C86 -153.2(3) .
C62 P52 C81 C86 -45.2(3) .
Fe3 P52 C81 C86 73.2(3) .
C75 P52 C81 C82 32.2(3) .
C62 P52 C81 C82 140.1(3) .
Fe3 P52 C81 C82 -101.5(3) .
C86 C81 C82 C83 -2.1(5) .
P52 C81 C82 C83 172.7(3) .
C81 C82 C83 C84 -0.2(5) .
C82 C83 C84 C85 1.9(5) .
C83 C84 C85 C86 -1.1(5) .
C84 C85 C86 C81 -1.3(5) .
C82 C81 C86 C85 2.9(5) .
P52 C81 C86 C85 -171.9(3) .
C51 Fe3 C87 C88 -89.5(18) .
C55 Fe3 C87 C88 -63.3(18) .
C54 Fe3 C87 C88 -24.6(18) .
C52 Fe3 C87 C88 -63.7(19) .
C53 Fe3 C87 C88 -9.0(19) .
P52 Fe3 C87 C88 84.8(18) .
P51 Fe3 C87 C88 168.5(18) .
Fe3 C87 C88 C89 -34(5) .
C87 C88 C89 C93 94(3) .
C87 C88 C89 C90 -87(3) .
C87 C88 C89 Fe4 -176(3) .
C88 C89 C90 C91 -179.1(3) .
C93 C89 C90 C91 -0.1(4) .
Fe4 C89 C90 C91 -59.8(2) .
C88 C89 C90 Fe4 -119.3(3) .
C93 C89 C90 Fe4 59.7(2) .
C89 C90 C91 C92 -0.3(4) .
Fe4 C90 C91 C92 -60.2(3) .
C89 C90 C91 Fe4 59.9(2) .
C90 C91 C92 C93 0.6(4) .
Fe4 C91 C92 C93 -58.7(2) .
C90 C91 C92 Fe4 59.3(2) .
C91 C92 C93 C89 -0.6(4) .
Fe4 C92 C93 C89 -58.9(2) .
C91 C92 C93 Fe4 58.3(3) .
C88 C89 C93 C92 179.5(3) .
C90 C89 C93 C92 0.5(4) .
Fe4 C89 C93 C92 59.1(2) .
C88 C89 C93 Fe4 120.3(3) .
C90 C89 C93 Fe4 -58.7(2) .
C91 C90 Fe4 C96 176.0(3) .
C89 C90 Fe4 C96 56.6(4) .
C89 C90 Fe4 C91 -119.4(3) .
C91 C90 Fe4 C97 -150.0(3) .
C89 C90 Fe4 C97 90.6(2) .
C91 C90 Fe4 C89 119.4(3) .
C91 C90 Fe4 C95 -40.4(9) .
C89 C90 Fe4 C95 -159.8(7) .
C91 C90 Fe4 C92 37.5(3) .
C89 C90 Fe4 C92 -81.9(2) .
C91 C90 Fe4 C93 81.3(3) .
C89 C90 Fe4 C93 -38.1(2) .
C91 C90 Fe4 C94 -67.9(3) .
C89 C90 Fe4 C94 172.7(2) .
C91 C90 Fe4 C98 -107.2(3) .
C89 C90 Fe4 C98 133.4(2) .
C92 C91 Fe4 C90 119.1(3) .
C92 C91 Fe4 C96 -49.5(10) .
C90 C91 Fe4 C96 -168.6(9) .
C92 C91 Fe4 C97 175.1(3) .
C90 C91 Fe4 C97 56.1(4) .
C92 C91 Fe4 C89 81.0(2) .
C90 C91 Fe4 C89 -38.1(2) .
C92 C91 Fe4 C95 -71.0(3) .
C90 C91 Fe4 C95 169.9(2) .
C90 C91 Fe4 C92 -119.1(3) .
C92 C91 Fe4 C93 37.0(2) .
C90 C91 Fe4 C93 -82.0(2) .
C92 C91 Fe4 C94 -109.8(2) .
C90 C91 Fe4 C94 131.1(2) .
C92 C91 Fe4 C98 -152.3(2) .
C90 C91 Fe4 C98 88.6(3) .
C88 C89 Fe4 C90 120.9(4) .
C93 C89 Fe4 C90 -118.4(3) .
C88 C89 Fe4 C96 -30.5(4) .
C93 C89 Fe4 C96 90.2(2) .
C90 C89 Fe4 C96 -151.4(2) .
C88 C89 Fe4 C91 158.4(4) .
C93 C89 Fe4 C91 -80.9(2) .
C90 C89 Fe4 C91 37.5(2) .
C88 C89 Fe4 C97 13.4(3) .
C93 C89 Fe4 C97 134.1(2) .
C90 C89 Fe4 C97 -107.5(2) .
C88 C89 Fe4 C95 -67.3(4) .
C93 C89 Fe4 C95 53.4(4) .
C90 C89 Fe4 C95 171.8(3) .
C88 C89 Fe4 C92 -158.4(4) .
C93 C89 Fe4 C92 -37.7(2) .
C90 C89 Fe4 C92 80.7(2) .
C88 C89 Fe4 C93 -120.7(4) .
C90 C89 Fe4 C93 118.4(3) .
C88 C89 Fe4 C94 90.2(7) .
C93 C89 Fe4 C94 -149.1(7) .
C90 C89 Fe4 C94 -30.7(8) .
C88 C89 Fe4 C98 54.1(4) .
C93 C89 Fe4 C98 174.8(2) .
C90 C89 Fe4 C98 -66.8(3) .
C91 C92 Fe4 C90 -37.9(2) .
C93 C92 Fe4 C90 82.6(2) .
C91 C92 Fe4 C96 169.3(2) .
C93 C92 Fe4 C96 -70.2(3) .
C93 C92 Fe4 C91 120.5(3) .
C91 C92 Fe4 C97 -160.6(10) .
C93 C92 Fe4 C97 -40.1(12) .
C91 C92 Fe4 C89 -82.6(2) .
C93 C92 Fe4 C89 37.9(2) .
C91 C92 Fe4 C95 129.6(2) .
C93 C92 Fe4 C95 -109.8(2) .
C91 C92 Fe4 C93 -120.5(3) .
C91 C92 Fe4 C94 85.8(2) .
C93 C92 Fe4 C94 -153.6(2) .
C91 C92 Fe4 C98 50.2(4) .
C93 C92 Fe4 C98 170.7(2) .
C92 C93 Fe4 C90 -80.5(3) .
C89 C93 Fe4 C90 38.6(2) .
C92 C93 Fe4 C96 132.3(3) .
C89 C93 Fe4 C96 -108.6(2) .
C92 C93 Fe4 C91 -36.7(2) .
C89 C93 Fe4 C91 82.4(2) .
C92 C93 Fe4 C97 173.0(3) .
C89 C93 Fe4 C97 -67.9(3) .
C92 C93 Fe4 C89 -119.1(3) .
C92 C93 Fe4 C95 88.0(3) .
C89 C93 Fe4 C95 -152.9(2) .
C89 C93 Fe4 C92 119.1(3) .
C92 C93 Fe4 C94 49.9(4) .
C89 C93 Fe4 C94 169.1(2) .
C92 C93 Fe4 C98 -145.1(9) .
C89 C93 Fe4 C98 -26.0(10) .
C90 Fe4 C94 C98 -69.0(3) .
C96 Fe4 C94 C98 81.6(2) .
C91 Fe4 C94 C98 -108.0(2) .
C97 Fe4 C94 C98 37.7(2) .
C89 Fe4 C94 C98 -43.4(8) .
C95 Fe4 C94 C98 119.5(3) .
C92 Fe4 C94 C98 -150.2(2) .
C93 Fe4 C94 C98 176.4(3) .
C90 Fe4 C94 C95 171.5(2) .
C96 Fe4 C94 C95 -37.9(2) .
C91 Fe4 C94 C95 132.5(2) .
C97 Fe4 C94 C95 -81.8(2) .
C89 Fe4 C94 C95 -162.9(6) .
C92 Fe4 C94 C95 90.3(3) .
C93 Fe4 C94 C95 56.9(4) .
C98 Fe4 C94 C95 -119.5(3) .
C98 C94 C95 C96 -0.7(4) .
Fe4 C94 C95 C96 58.7(2) .
C98 C94 C95 Fe4 -59.4(2) .
C90 Fe4 C95 C96 -152.5(7) .
C91 Fe4 C95 C96 174.2(3) .
C97 Fe4 C95 C96 -38.0(2) .
C89 Fe4 C95 C96 54.4(4) .
C92 Fe4 C95 C96 134.0(3) .
C93 Fe4 C95 C96 90.6(3) .
C94 Fe4 C95 C96 -119.1(3) .
C98 Fe4 C95 C96 -81.7(2) .
C90 Fe4 C95 C94 -33.4(9) .
C96 Fe4 C95 C94 119.1(3) .
C91 Fe4 C95 C94 -66.7(3) .
C97 Fe4 C95 C94 81.1(2) .
C89 Fe4 C95 C94 173.5(2) .
C92 Fe4 C95 C94 -106.9(3) .
C93 Fe4 C95 C94 -150.4(2) .
C98 Fe4 C95 C94 37.3(2) .
C94 C95 C96 C97 0.9(4) .
Fe4 C95 C96 C97 60.3(2) .
C94 C95 C96 Fe4 -59.4(2) .
C90 Fe4 C96 C97 50.4(4) .
C91 Fe4 C96 C97 -144.3(9) .
C89 Fe4 C96 C97 88.8(2) .
C95 Fe4 C96 C97 -118.7(3) .
C92 Fe4 C96 C97 173.9(2) .
C93 Fe4 C96 C97 133.1(2) .
C94 Fe4 C96 C97 -80.9(2) .
C98 Fe4 C96 C97 -37.3(2) .
C90 Fe4 C96 C95 169.1(3) .
C91 Fe4 C96 C95 -25.6(10) .
C97 Fe4 C96 C95 118.7(3) .
C89 Fe4 C96 C95 -152.4(2) .
C92 Fe4 C96 C95 -67.3(3) .
C93 Fe4 C96 C95 -108.2(2) .
C94 Fe4 C96 C95 37.9(2) .
C98 Fe4 C96 C95 81.4(2) .
C95 C96 C97 C98 -0.8(4) .
Fe4 C96 C97 C98 59.6(2) .
C95 C96 C97 Fe4 -60.4(2) .
C90 Fe4 C97 C96 -154.1(2) .
C91 Fe4 C97 C96 168.8(3) .
C89 Fe4 C97 C96 -109.5(2) .
C95 Fe4 C97 C96 38.1(2) .
C92 Fe4 C97 C96 -34.4(12) .
C93 Fe4 C97 C96 -69.5(3) .
C94 Fe4 C97 C96 82.2(2) .
C98 Fe4 C97 C96 119.7(3) .
C90 Fe4 C97 C98 86.2(2) .
C96 Fe4 C97 C98 -119.7(3) .
C91 Fe4 C97 C98 49.1(3) .
C89 Fe4 C97 C98 130.7(2) .
C95 Fe4 C97 C98 -81.7(2) .
C92 Fe4 C97 C98 -154.2(10) .
C93 Fe4 C97 C98 170.8(2) .
C94 Fe4 C97 C98 -37.5(2) .
C95 C94 C98 C97 0.2(4) .
Fe4 C94 C98 C97 -58.7(2) .
C95 C94 C98 C46 177.0(3) .
Fe4 C94 C98 C46 118.1(3) .
C95 C94 C98 Fe4 58.9(2) .
C96 C97 C98 C94 0.4(4) .
Fe4 C97 C98 C94 59.1(2) .
C96 C97 C98 C46 -176.4(3) .
Fe4 C97 C98 C46 -117.7(3) .
C96 C97 C98 Fe4 -58.7(2) .
C45 C46 C98 C94 -173.6(3) .
C47 C46 C98 C94 7.6(5) .
Fe2 C46 C98 C94 96.6(4) .
C45 C46 C98 C97 2.6(5) .
C47 C46 C98 C97 -176.2(3) .
Fe2 C46 C98 C97 -87.2(4) .
C45 C46 C98 Fe4 -85.4(4) .
C47 C46 C98 Fe4 95.7(3) .
Fe2 C46 C98 Fe4 -175.26(15) .
C90 Fe4 C98 C94 130.4(2) .
C96 Fe4 C98 C94 -81.8(2) .
C91 Fe4 C98 C94 87.3(2) .
C97 Fe4 C98 C94 -119.3(3) .
C89 Fe4 C98 C94 169.8(2) .
C95 Fe4 C98 C94 -37.7(2) .
C92 Fe4 C98 C94 54.5(4) .
C93 Fe4 C98 C94 -167.9(9) .
C90 Fe4 C98 C97 -110.3(2) .
C96 Fe4 C98 C97 37.5(2) .
C91 Fe4 C98 C97 -153.4(2) .
C89 Fe4 C98 C97 -70.9(3) .
C95 Fe4 C98 C97 81.5(2) .
C92 Fe4 C98 C97 173.8(3) .
C93 Fe4 C98 C97 -48.6(10) .
C94 Fe4 C98 C97 119.3(3) .
C90 Fe4 C98 C46 10.5(3) .
C96 Fe4 C98 C46 158.3(3) .
C91 Fe4 C98 C46 -32.5(3) .
C97 Fe4 C98 C46 120.8(4) .
C89 Fe4 C98 C46 50.0(3) .
C95 Fe4 C98 C46 -157.6(3) .
C92 Fe4 C98 C46 -65.4(4) .
C93 Fe4 C98 C46 72.3(10) .
C94 Fe4 C98 C46 -119.9(3) .
C104 C101 C102 N103 1E1(10) .
C106 C101 C102 N103 -17E1(10) .
C106 C101 C104 N105 1E1(3) .
C102 C101 C104 N105 -17E1(10) .
C104 C101 C106 C109 -1.9(6) .
C102 C101 C106 C109 173.4(4) .
C104 C101 C106 C107 178.3(4) .
C102 C101 C106 C107 -6.4(6) .
C101 C106 C107 C108 180.0(4) .
C109 C106 C107 C108 0.2(6) .
C106 C107 C108 C111 0.3(6) .
C101 C106 C109 C110 -179.4(4) .
C107 C106 C109 C110 0.4(6) .
C106 C109 C110 C111 -1.5(6) .
C109 C110 C111 C108 1.9(6) .
C109 C110 C111 C112 -178.1(4) .
C107 C108 C111 C110 -1.3(6) .
C107 C108 C111 C112 178.7(4) .
C110 C111 C112 C115 177.1(4) .
C108 C111 C112 C115 -2.8(7) .
C110 C111 C112 C113 -3.7(6) .
C108 C111 C112 C113 176.4(4) .
C115 C112 C113 N114 6(6) .
C111 C112 C113 N114 -174(6) .
C111 C112 C115 N116 -38(4) .
C113 C112 C115 N116 143(4) .
C206 C201 C202 N203 3(9) .
C204 C201 C202 N203 -18E1(10) .
C202 C201 C204 N205 -155(9) .
C206 C201 C204 N205 24(9) .
C202 C201 C206 C209 -179.0(3) .
C204 C201 C206 C209 2.2(5) .
C202 C201 C206 C207 0.7(5) .
C204 C201 C206 C207 -178.1(3) .
C209 C206 C207 C209 -0.8(6) 2_677
C201 C206 C207 C209 179.5(3) 2_677
C201 C206 C209 C207 -179.5(3) 2_677
C207 C206 C209 C207 0.8(6) 2_677
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.915 502 95 ' '
2 0.138 0.178 0.689 10 1 ' '
3 0.436 0.828 -0.017 21 1 ' '
4 0.564 0.172 0.017 21 1 ' '
5 0.862 0.821 0.311 10 1 ' '
