#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:57:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/42/4084236.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_4084236
loop_
_publ_author_name
'Burgun, Alexandre'
'Ellis, Benjamin G.'
'Roisnel, Thierry'
'Skelton, Brian W.'
'Bruce, Michael I.'
'Lapinte, Claude'
_publ_section_title
;
 From Molecular Wires to Molecular Resistors: TCNE, a Class-III/Class-II
 Mixed-Valence Chemical Switch
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4209
_journal_paper_doi               10.1021/om500483y
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
;
2(C84 H78 Fe2 N4 P4), C26 H24 O0.75 P2, 2(C H2 Cl2)
;
_chemical_formula_sum            'C196 H184 Cl4 Fe4 N8 O0.75 P10'
_chemical_formula_weight         3338.25
_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             2011-04-07T18:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.340(2)
_cell_angle_beta                 91.571(2)
_cell_angle_gamma                113.160(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0215(4)
_cell_length_b                   15.5412(4)
_cell_length_c                   26.2434(6)
_cell_measurement_reflns_used    106210
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     4656.9(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'KappaCCD, Nonius'
_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  0.037
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52853
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1743.6
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         19800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+3.0577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                13921
_reflns_number_total             19800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500483y_si_002.cif
_cod_data_source_block           2Fe
_cod_depositor_comments
'Adding full bibliography for 4084236--4084239.cif.'
_cod_database_code               4084236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.62339(3) 0.76617(3) 0.308290(14) 0.01624(9) Uani 1 1 d .
C1 C 0.7976(2) 0.8154(2) 0.30480(11) 0.0231(6) Uani 1 1 d .
C2 C 0.7696(2) 0.8982(2) 0.31368(11) 0.0237(6) Uani 1 1 d .
C3 C 0.7240(2) 0.90978(19) 0.36223(11) 0.0228(6) Uani 1 1 d .
C4 C 0.7261(2) 0.83478(19) 0.38472(10) 0.0220(6) Uani 1 1 d .
C5 C 0.7732(2) 0.7782(2) 0.34974(11) 0.0224(6) Uani 1 1 d .
C6 C 0.8541(3) 0.7807(2) 0.26020(13) 0.0351(7) Uani 1 1 d .
H6A H 0.8308 0.793 0.228 0.053 Uiso 1 1 calc R
H6B H 0.8324 0.7102 0.2531 0.053 Uiso 1 1 calc R
H6C H 0.9362 0.816 0.2702 0.053 Uiso 1 1 calc R
C7 C 0.7997(3) 0.9672(2) 0.28006(13) 0.0314(7) Uani 1 1 d .
H7A H 0.7511 1.0026 0.2847 0.047 Uiso 1 1 calc R
H7B H 0.7888 0.9297 0.2424 0.047 Uiso 1 1 calc R
H7C H 0.8789 1.0143 0.2912 0.047 Uiso 1 1 calc R
C8 C 0.6999(3) 0.9952(2) 0.39218(12) 0.0297(7) Uani 1 1 d .
H8A H 0.7079 1.0386 0.37 0.045 Uiso 1 1 calc R
H8B H 0.7534 1.0316 0.4254 0.045 Uiso 1 1 calc R
H8C H 0.6227 0.9709 0.4006 0.045 Uiso 1 1 calc R
C9 C 0.6991(3) 0.8290(2) 0.43918(11) 0.0295(7) Uani 1 1 d .
H9A H 0.6729 0.7608 0.4397 0.044 Uiso 1 1 calc R
H9B H 0.6398 0.852 0.4479 0.044 Uiso 1 1 calc R
H9C H 0.7671 0.8703 0.4656 0.044 Uiso 1 1 calc R
C10 C 0.8024(3) 0.6993(2) 0.35956(12) 0.0298(7) Uani 1 1 d .
H10A H 0.8827 0.727 0.3739 0.045 Uiso 1 1 calc R
H10B H 0.7866 0.6471 0.3259 0.045 Uiso 1 1 calc R
H10C H 0.7569 0.6721 0.3853 0.045 Uiso 1 1 calc R
P1 P 0.53377(6) 0.75860(5) 0.23397(3) 0.01872(15) Uani 1 1 d .
P2 P 0.45581(6) 0.71715(5) 0.33407(3) 0.01785(15) Uani 1 1 d .
C11 C 0.3968(2) 0.6513(2) 0.22208(10) 0.0228(6) Uani 1 1 d .
H11A H 0.3465 0.6479 0.1919 0.027 Uiso 1 1 calc R
H11B H 0.408 0.59 0.2135 0.027 Uiso 1 1 calc R
C12 C 0.3450(2) 0.6655(2) 0.27409(10) 0.0240(6) Uani 1 1 d .
H12A H 0.2868 0.6017 0.2748 0.029 Uiso 1 1 calc R
H12B H 0.3079 0.7106 0.2751 0.029 Uiso 1 1 calc R
C13 C 0.5929(2) 0.7394(2) 0.17144(10) 0.0235(6) Uani 1 1 d .
C14 C 0.6033(3) 0.6516(2) 0.14951(12) 0.0316(7) Uani 1 1 d .
H14 H 0.5799 0.6024 0.1672 0.038 Uiso 1 1 calc R
C15 C 0.6472(3) 0.6355(2) 0.10227(12) 0.0373(8) Uani 1 1 d .
H15 H 0.6537 0.5753 0.0878 0.045 Uiso 1 1 calc R
C16 C 0.6817(3) 0.7060(2) 0.07592(12) 0.0363(8) Uani 1 1 d .
H16 H 0.7108 0.6942 0.0432 0.044 Uiso 1 1 calc R
C17 C 0.6734(3) 0.7936(3) 0.09761(13) 0.0451(9) Uani 1 1 d .
H17 H 0.6979 0.8427 0.0799 0.054 Uiso 1 1 calc R
C18 C 0.6297(3) 0.8109(2) 0.14517(12) 0.0369(8) Uani 1 1 d .
H18 H 0.6248 0.8717 0.1598 0.044 Uiso 1 1 calc R
C19 C 0.4864(2) 0.8542(2) 0.23015(11) 0.0230(6) Uani 1 1 d .
C20 C 0.4105(3) 0.8383(2) 0.18687(14) 0.0416(8) Uani 1 1 d .
H20 H 0.3855 0.779 0.1583 0.05 Uiso 1 1 calc R
C21 C 0.3711(3) 0.9083(3) 0.18511(16) 0.0523(10) Uani 1 1 d .
H21 H 0.319 0.8966 0.1553 0.063 Uiso 1 1 calc R
C22 C 0.4066(3) 0.9954(2) 0.22638(15) 0.0416(8) Uani 1 1 d .
H22 H 0.378 1.0426 0.2253 0.05 Uiso 1 1 calc R
C23 C 0.4832(3) 1.0127(2) 0.26860(13) 0.0326(7) Uani 1 1 d .
H23 H 0.5097 1.0728 0.2967 0.039 Uiso 1 1 calc R
C24 C 0.5227(2) 0.9417(2) 0.27041(11) 0.0258(6) Uani 1 1 d .
H24 H 0.5755 0.9541 0.3 0.031 Uiso 1 1 calc R
C25 C 0.4119(2) 0.80392(19) 0.38069(11) 0.0223(6) Uani 1 1 d .
C26 C 0.3797(3) 0.8680(2) 0.36307(13) 0.0301(7) Uani 1 1 d .
H26 H 0.3756 0.8643 0.3263 0.036 Uiso 1 1 calc R
C27 C 0.3533(3) 0.9375(2) 0.39916(14) 0.0395(8) Uani 1 1 d .
H27 H 0.3326 0.9816 0.3869 0.047 Uiso 1 1 calc R
C28 C 0.3571(3) 0.9426(2) 0.45253(14) 0.0431(9) Uani 1 1 d .
H28 H 0.3387 0.9897 0.4769 0.052 Uiso 1 1 calc R
C29 C 0.3877(3) 0.8794(2) 0.47019(13) 0.0382(8) Uani 1 1 d .
H29 H 0.39 0.8826 0.5069 0.046 Uiso 1 1 calc R
C30 C 0.4153(2) 0.8108(2) 0.43491(11) 0.0280(6) Uani 1 1 d .
H30 H 0.4369 0.7678 0.4478 0.034 Uiso 1 1 calc R
C31 C 0.4138(2) 0.61767(19) 0.36546(10) 0.0221(6) Uani 1 1 d .
C32 C 0.3035(3) 0.5757(2) 0.37573(12) 0.0303(7) Uani 1 1 d .
H32 H 0.2496 0.5982 0.3665 0.036 Uiso 1 1 calc R
C33 C 0.2723(3) 0.5007(2) 0.39949(13) 0.0409(8) Uani 1 1 d .
H33 H 0.1968 0.4719 0.4062 0.049 Uiso 1 1 calc R
C34 C 0.3497(3) 0.4680(2) 0.41335(13) 0.0439(9) Uani 1 1 d .
H34 H 0.3274 0.4166 0.4294 0.053 Uiso 1 1 calc R
C35 C 0.4598(3) 0.5098(2) 0.40410(13) 0.0389(8) Uani 1 1 d .
H35 H 0.5137 0.4879 0.4142 0.047 Uiso 1 1 calc R
C36 C 0.4913(3) 0.5840(2) 0.37992(11) 0.0283(7) Uani 1 1 d .
H36 H 0.5668 0.6121 0.3732 0.034 Uiso 1 1 calc R
C37 C 0.5910(2) 0.63547(19) 0.27817(10) 0.0179(5) Uani 1 1 d .
C38 C 0.5749(2) 0.54792(19) 0.26185(10) 0.0192(6) Uani 1 1 d .
C39 C 0.5579(2) 0.45098(18) 0.23840(10) 0.0174(5) Uani 1 1 d .
C40 C 0.5903(2) 0.39422(19) 0.26229(10) 0.0195(6) Uani 1 1 d .
C41 C 0.6409(2) 0.4277(2) 0.31701(11) 0.0231(6) Uani 1 1 d .
N42 N 0.6792(2) 0.45084(19) 0.36087(10) 0.0346(6) Uani 1 1 d .
C43 C 0.5721(2) 0.2960(2) 0.23192(12) 0.0258(6) Uani 1 1 d .
N44 N 0.5565(2) 0.21798(19) 0.20664(11) 0.0378(6) Uani 1 1 d .
Fe2 Fe 0.13451(3) 0.21806(3) 0.135868(14) 0.01643(9) Uani 1 1 d .
C101 C 0.0904(2) 0.13778(19) 0.05252(10) 0.0210(6) Uani 1 1 d .
C102 C -0.0004(2) 0.09480(19) 0.08038(10) 0.0214(6) Uani 1 1 d .
C103 C 0.0417(2) 0.06203(19) 0.11880(10) 0.0219(6) Uani 1 1 d .
C104 C 0.1585(2) 0.0875(2) 0.11613(10) 0.0234(6) Uani 1 1 d .
C105 C 0.1879(2) 0.13252(19) 0.07395(10) 0.0228(6) Uani 1 1 d .
C106 C 0.0786(3) 0.1666(2) 0.00339(11) 0.0314(7) Uani 1 1 d .
H10D H 0.1452 0.2261 0.0045 0.047 Uiso 1 1 calc R
H10E H 0.0108 0.1793 0.0017 0.047 Uiso 1 1 calc R
H10F H 0.0722 0.1133 -0.0283 0.047 Uiso 1 1 calc R
C107 C -0.1217(2) 0.0708(2) 0.06374(12) 0.0296(7) Uani 1 1 d .
H10G H -0.1468 0.0253 0.0274 0.044 Uiso 1 1 calc R
H10H H -0.13 0.1311 0.0646 0.044 Uiso 1 1 calc R
H10I H -0.1677 0.0403 0.0883 0.044 Uiso 1 1 calc R
C108 C -0.0279(3) -0.0029(2) 0.14983(12) 0.0310(7) Uani 1 1 d .
H10J H -0.0869 0.0182 0.1624 0.047 Uiso 1 1 calc R
H10K H 0.0208 0.0019 0.1805 0.047 Uiso 1 1 calc R
H10L H -0.0629 -0.0709 0.1268 0.047 Uiso 1 1 calc R
C109 C 0.2363(3) 0.0635(2) 0.14754(13) 0.0340(7) Uani 1 1 d .
H10M H 0.21 0.0583 0.1817 0.051 Uiso 1 1 calc R
H10N H 0.3129 0.1155 0.1542 0.051 Uiso 1 1 calc R
H10O H 0.2368 0.0009 0.1272 0.051 Uiso 1 1 calc R
C110 C 0.2988(3) 0.1605(2) 0.05397(12) 0.0327(7) Uani 1 1 d .
H11C H 0.3017 0.1024 0.029 0.049 Uiso 1 1 calc R
H11D H 0.3598 0.1878 0.0842 0.049 Uiso 1 1 calc R
H11E H 0.308 0.2098 0.0356 0.049 Uiso 1 1 calc R
P11 P 0.09712(6) 0.34443(5) 0.13388(3) 0.01811(15) Uani 1 1 d .
P12 P 0.11923(6) 0.25880(5) 0.22094(3) 0.01808(15) Uani 1 1 d .
C111 C 0.1105(2) 0.4205(2) 0.20397(10) 0.0235(6) Uani 1 1 d .
H11F H 0.1518 0.4908 0.2068 0.028 Uiso 1 1 calc R
H11G H 0.0344 0.41 0.2135 0.028 Uiso 1 1 calc R
C112 C 0.1738(2) 0.39370(19) 0.24301(10) 0.0202(6) Uani 1 1 d .
H11H H 0.1597 0.4173 0.2799 0.024 Uiso 1 1 calc R
H11I H 0.2561 0.4238 0.2422 0.024 Uiso 1 1 calc R
C113 C 0.1879(2) 0.4357(2) 0.10303(10) 0.0216(6) Uani 1 1 d .
C114 C 0.2755(2) 0.4250(2) 0.07757(11) 0.0263(6) Uani 1 1 d .
H114 H 0.2901 0.369 0.0755 0.032 Uiso 1 1 calc R
C115 C 0.3431(3) 0.4962(2) 0.05475(12) 0.0344(7) Uani 1 1 d .
H115 H 0.4037 0.4887 0.0376 0.041 Uiso 1 1 calc R
C116 C 0.3215(3) 0.5774(2) 0.05721(12) 0.0372(8) Uani 1 1 d .
H116 H 0.3671 0.6257 0.0418 0.045 Uiso 1 1 calc R
C117 C 0.2329(3) 0.5879(2) 0.08220(12) 0.0358(8) Uani 1 1 d .
H117 H 0.2175 0.6433 0.0837 0.043 Uiso 1 1 calc R
C118 C 0.1669(3) 0.5182(2) 0.10495(11) 0.0286(7) Uani 1 1 d .
H118 H 0.1066 0.5263 0.1221 0.034 Uiso 1 1 calc R
C119 C -0.0423(2) 0.32428(19) 0.10298(11) 0.0223(6) Uani 1 1 d .
C120 C -0.0581(3) 0.3213(2) 0.04945(12) 0.0301(7) Uani 1 1 d .
H120 H 0.0047 0.336 0.0306 0.036 Uiso 1 1 calc R
C121 C -0.1645(3) 0.2970(3) 0.02377(14) 0.0423(8) Uani 1 1 d .
H121 H -0.1745 0.2942 -0.0127 0.051 Uiso 1 1 calc R
C122 C -0.2561(3) 0.2768(3) 0.05113(15) 0.0441(9) Uani 1 1 d .
H122 H -0.3289 0.2605 0.0335 0.053 Uiso 1 1 calc R
C123 C -0.2423(3) 0.2803(2) 0.10371(14) 0.0365(7) Uani 1 1 d .
H123 H -0.3056 0.2661 0.1223 0.044 Uiso 1 1 calc R
C124 C -0.1359(2) 0.3044(2) 0.12981(12) 0.0278(6) Uani 1 1 d .
H124 H -0.1269 0.3073 0.1664 0.033 Uiso 1 1 calc R
C125 C 0.1948(2) 0.2254(2) 0.26677(10) 0.0211(6) Uani 1 1 d .
C126 C 0.1391(3) 0.1384(2) 0.27966(11) 0.0293(7) Uani 1 1 d .
H126 H 0.0607 0.1008 0.2671 0.035 Uiso 1 1 calc R
C127 C 0.1953(3) 0.1060(2) 0.31014(12) 0.0357(7) Uani 1 1 d .
H127 H 0.1559 0.0459 0.3177 0.043 Uiso 1 1 calc R
C128 C 0.3085(3) 0.1606(2) 0.32960(12) 0.0352(7) Uani 1 1 d .
H128 H 0.3475 0.1382 0.3504 0.042 Uiso 1 1 calc R
C129 C 0.3644(3) 0.2477(3) 0.31857(12) 0.0365(8) Uani 1 1 d .
H129 H 0.4419 0.2864 0.3327 0.044 Uiso 1 1 calc R
C130 C 0.3086(2) 0.2800(2) 0.28680(11) 0.0291(7) Uani 1 1 d .
H130 H 0.3488 0.3396 0.2788 0.035 Uiso 1 1 calc R
C131 C -0.0180(2) 0.2285(2) 0.24603(10) 0.0209(6) Uani 1 1 d .
C132 C -0.1180(2) 0.1794(2) 0.21143(11) 0.0248(6) Uani 1 1 d .
H132 H -0.1172 0.1538 0.1744 0.03 Uiso 1 1 calc R
C133 C -0.2205(3) 0.1666(2) 0.23015(13) 0.0317(7) Uani 1 1 d .
H133 H -0.2891 0.1323 0.2059 0.038 Uiso 1 1 calc R
C134 C -0.2222(3) 0.2037(2) 0.28367(12) 0.0314(7) Uani 1 1 d .
H134 H -0.2919 0.1966 0.2964 0.038 Uiso 1 1 calc R
C135 C -0.1222(3) 0.2514(2) 0.31907(12) 0.0296(7) Uani 1 1 d .
H135 H -0.1236 0.2755 0.3562 0.036 Uiso 1 1 calc R
C136 C -0.0209(3) 0.2640(2) 0.30072(11) 0.0274(6) Uani 1 1 d .
H136 H 0.0474 0.2969 0.3252 0.033 Uiso 1 1 calc R
C137 C 0.2848(2) 0.30146(19) 0.15736(10) 0.0181(5) Uani 1 1 d .
C138 C 0.3884(2) 0.35210(19) 0.16861(10) 0.0200(6) Uani 1 1 d .
C139 C 0.5046(2) 0.40405(18) 0.18055(10) 0.0174(5) Uani 1 1 d .
C140 C 0.5790(2) 0.4168(2) 0.14353(10) 0.0219(6) Uani 1 1 d .
C141 C 0.5427(2) 0.3816(2) 0.08687(11) 0.0256(6) Uani 1 1 d .
N142 N 0.5155(2) 0.3550(2) 0.04141(10) 0.0403(7) Uani 1 1 d .
C143 C 0.6980(2) 0.4713(2) 0.16094(11) 0.0247(6) Uani 1 1 d .
N144 N 0.7930(2) 0.5155(2) 0.17565(11) 0.0385(7) Uani 1 1 d .
P21 P 0.07067(8) 0.62295(6) 0.46467(4) 0.0383(2) Uani 1 1 d .
O21 O 0.1765(5) 0.6705(5) 0.4867(3) 0.059(3) Uani 0.374(9) 1 d P
C201 C 0.0380(3) 0.6088(2) 0.39393(13) 0.0326(7) Uani 1 1 d .
C202 C 0.0985(3) 0.6896(2) 0.37659(13) 0.0351(7) Uani 1 1 d .
H202 H 0.1525 0.7481 0.4013 0.042 Uiso 1 1 calc R
C203 C 0.0799(3) 0.6846(3) 0.32319(13) 0.0353(7) Uani 1 1 d .
H203 H 0.1207 0.7403 0.3119 0.042 Uiso 1 1 calc R
C204 C 0.0027(3) 0.5996(3) 0.28637(14) 0.0450(9) Uani 1 1 d .
H204 H -0.0096 0.5971 0.2501 0.054 Uiso 1 1 calc R
C205 C -0.0564(3) 0.5184(3) 0.30272(14) 0.0482(9) Uani 1 1 d .
H205 H -0.1084 0.4593 0.2776 0.058 Uiso 1 1 calc R
C206 C -0.0394(3) 0.5235(3) 0.35628(15) 0.0453(9) Uani 1 1 d .
H206 H -0.0813 0.4679 0.3674 0.054 Uiso 1 1 calc R
C207 C -0.0190(3) 0.6801(2) 0.49716(12) 0.0315(7) Uani 1 1 d .
C208 C -0.1328(3) 0.6459(2) 0.47814(12) 0.0352(7) Uani 1 1 d .
H208 H -0.1648 0.5949 0.4453 0.042 Uiso 1 1 calc R
C209 C -0.1998(3) 0.6851(3) 0.50628(14) 0.0410(8) Uani 1 1 d .
H209 H -0.2773 0.6622 0.4926 0.049 Uiso 1 1 calc R
C210 C -0.1537(4) 0.7582(3) 0.55467(15) 0.0525(10) Uani 1 1 d .
H210 H -0.2004 0.7841 0.5746 0.063 Uiso 1 1 calc R
C211 C -0.0415(4) 0.7936(3) 0.57399(15) 0.0555(11) Uani 1 1 d .
H211 H -0.0103 0.8443 0.6069 0.067 Uiso 1 1 calc R
C212 C 0.0264(3) 0.7551(2) 0.54542(13) 0.0443(9) Uani 1 1 d .
H212 H 0.1043 0.7799 0.5587 0.053 Uiso 1 1 calc R
C213 C -0.0059(3) 0.4991(2) 0.47083(13) 0.0383(8) Uani 1 1 d .
H21A H -0.0868 0.474 0.4565 0.046 Uiso 1 1 calc R
H21B H 0.0247 0.4543 0.4495 0.046 Uiso 1 1 calc R
C301 C 0.3726(3) 0.6756(3) 0.54724(14) 0.0460(9) Uani 1 1 d .
H30A H 0.3437 0.6173 0.5602 0.055 Uiso 1 1 calc R
H30B H 0.3239 0.6606 0.5136 0.055 Uiso 1 1 calc R
Cl31 Cl 0.51134(9) 0.70062(9) 0.53477(4) 0.0638(3) Uani 1 1 d .
Cl32 Cl 0.36589(13) 0.77597(10) 0.59521(4) 0.0816(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 C1 95.07(11) .
C37 Fe1 C5 87.01(11) .
C1 Fe1 C5 39.72(11) .
C37 Fe1 C4 115.96(11) .
C1 Fe1 C4 66.20(11) .
C5 Fe1 C4 39.02(11) .
C37 Fe1 C2 132.56(11) .
C1 Fe1 C2 39.41(11) .
C5 Fe1 C2 65.72(10) .
C4 Fe1 C2 65.48(10) .
C37 Fe1 C3 152.63(11) .
C1 Fe1 C3 65.88(11) .
C5 Fe1 C3 65.73(11) .
C4 Fe1 C3 39.49(10) .
C2 Fe1 C3 38.53(10) .
C37 Fe1 P1 87.15(8) .
C1 Fe1 P1 110.15(8) .
C5 Fe1 P1 148.39(8) .
C4 Fe1 P1 156.57(8) .
C2 Fe1 P1 96.57(8) .
C3 Fe1 P1 117.15(8) .
C37 Fe1 P2 86.76(8) .
C1 Fe1 P2 164.52(8) .
C5 Fe1 P2 125.33(8) .
C4 Fe1 P2 99.17(8) .
C2 Fe1 P2 140.65(8) .
C3 Fe1 P2 106.54(8) .
P1 Fe1 P2 85.27(3) .
C2 C1 C5 107.8(2) .
C2 C1 C6 126.4(3) .
C5 C1 C6 125.5(3) .
C2 C1 Fe1 72.01(15) .
C5 C1 Fe1 70.97(15) .
C6 C1 Fe1 127.8(2) .
C3 C2 C1 108.4(2) .
C3 C2 C7 127.1(3) .
C1 C2 C7 124.0(3) .
C3 C2 Fe1 70.86(15) .
C1 C2 Fe1 68.58(15) .
C7 C2 Fe1 132.5(2) .
C2 C3 C4 107.8(2) .
C2 C3 C8 127.4(3) .
C4 C3 C8 123.7(2) .
C2 C3 Fe1 70.61(15) .
C4 C3 Fe1 69.55(14) .
C8 C3 Fe1 134.7(2) .
C5 C4 C3 108.0(2) .
C5 C4 C9 126.6(3) .
C3 C4 C9 124.9(3) .
C5 C4 Fe1 70.19(15) .
C3 C4 Fe1 70.96(14) .
C9 C4 Fe1 131.3(2) .
C4 C5 C1 108.1(2) .
C4 C5 C10 126.6(3) .
C1 C5 C10 125.1(3) .
C4 C5 Fe1 70.78(15) .
C1 C5 Fe1 69.32(15) .
C10 C5 Fe1 129.39(19) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C13 P1 C19 101.32(13) .
C13 P1 C11 105.24(12) .
C19 P1 C11 100.84(13) .
C13 P1 Fe1 120.08(9) .
C19 P1 Fe1 121.61(9) .
C11 P1 Fe1 105.19(9) .
C31 P2 C25 99.86(12) .
C31 P2 C12 103.01(13) .
C25 P2 C12 102.59(13) .
C31 P2 Fe1 118.56(10) .
C25 P2 Fe1 121.46(9) .
C12 P2 Fe1 108.87(9) .
C12 C11 P1 106.38(18) .
C12 C11 H11A 110.5 .
P1 C11 H11A 110.5 .
C12 C11 H11B 110.5 .
P1 C11 H11B 110.5 .
H11A C11 H11B 108.6 .
C11 C12 P2 111.02(19) .
C11 C12 H12A 109.4 .
P2 C12 H12A 109.4 .
C11 C12 H12B 109.4 .
P2 C12 H12B 109.4 .
H12A C12 H12B 108 .
C18 C13 C14 118.5(3) .
C18 C13 P1 121.9(2) .
C14 C13 P1 119.6(2) .
C15 C14 C13 120.5(3) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C14 C15 C16 120.7(3) .
C14 C15 H15 119.6 .
C16 C15 H15 119.6 .
C17 C16 C15 119.3(3) .
C17 C16 H16 120.4 .
C15 C16 H16 120.4 .
C16 C17 C18 120.6(3) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C17 C18 C13 120.4(3) .
C17 C18 H18 119.8 .
C13 C18 H18 119.8 .
C24 C19 C20 118.4(3) .
C24 C19 P1 121.3(2) .
C20 C19 P1 120.3(2) .
C21 C20 C19 120.3(3) .
C21 C20 H20 119.8 .
C19 C20 H20 119.8 .
C20 C21 C22 120.7(3) .
C20 C21 H21 119.6 .
C22 C21 H21 119.6 .
C23 C22 C21 119.3(3) .
C23 C22 H22 120.3 .
C21 C22 H22 120.3 .
C22 C23 C24 119.9(3) .
C22 C23 H23 120.1 .
C24 C23 H23 120.1 .
C19 C24 C23 121.3(3) .
C19 C24 H24 119.3 .
C23 C24 H24 119.3 .
C26 C25 C30 118.0(3) .
C26 C25 P2 120.7(2) .
C30 C25 P2 121.3(2) .
C25 C26 C27 120.4(3) .
C25 C26 H26 119.8 .
C27 C26 H26 119.8 .
C28 C27 C26 120.4(3) .
C28 C27 H27 119.8 .
C26 C27 H27 119.8 .
C29 C28 C27 119.7(3) .
C29 C28 H28 120.1 .
C27 C28 H28 120.1 .
C28 C29 C30 120.5(3) .
C28 C29 H29 119.8 .
C30 C29 H29 119.8 .
C29 C30 C25 121.0(3) .
C29 C30 H30 119.5 .
C25 C30 H30 119.5 .
C32 C31 C36 118.7(3) .
C32 C31 P2 120.2(2) .
C36 C31 P2 121.0(2) .
C31 C32 C33 120.0(3) .
C31 C32 H32 120 .
C33 C32 H32 120 .
C34 C33 C32 120.5(3) .
C34 C33 H33 119.7 .
C32 C33 H33 119.7 .
C33 C34 C35 120.2(3) .
C33 C34 H34 119.9 .
C35 C34 H34 119.9 .
C34 C35 C36 119.5(3) .
C34 C35 H35 120.3 .
C36 C35 H35 120.3 .
C35 C36 C31 121.0(3) .
C35 C36 H36 119.5 .
C31 C36 H36 119.5 .
C38 C37 Fe1 174.3(2) .
C37 C38 C39 174.2(3) .
C40 C39 C38 126.3(2) .
C40 C39 C139 116.3(2) .
C38 C39 C139 117.4(2) .
C39 C40 C41 123.0(2) .
C39 C40 C43 120.0(2) .
C41 C40 C43 117.0(2) .
N42 C41 C40 177.4(3) .
N44 C43 C40 178.3(3) .
C137 Fe2 C104 95.99(11) .
C137 Fe2 C105 86.75(11) .
C104 Fe2 C105 39.84(11) .
C137 Fe2 C101 114.90(11) .
C104 Fe2 C101 65.87(10) .
C105 Fe2 C101 38.68(10) .
C137 Fe2 C102 151.78(11) .
C104 Fe2 C102 65.60(10) .
C105 Fe2 C102 65.32(10) .
C101 Fe2 C102 39.10(10) .
C137 Fe2 C103 133.40(11) .
C104 Fe2 C103 39.02(11) .
C105 Fe2 C103 65.57(10) .
C101 Fe2 C103 65.30(10) .
C102 Fe2 C103 38.77(10) .
C137 Fe2 P12 85.33(8) .
C104 Fe2 P12 108.67(8) .
C105 Fe2 P12 146.22(8) .
C101 Fe2 P12 159.09(8) .
C102 Fe2 P12 119.98(8) .
C103 Fe2 P12 97.37(7) .
C137 Fe2 P11 89.51(8) .
C104 Fe2 P11 165.09(8) .
C105 Fe2 P11 127.20(8) .
C101 Fe2 P11 99.24(8) .
C102 Fe2 P11 103.77(8) .
C103 Fe2 P11 137.07(8) .
P12 Fe2 P11 85.54(3) .
C105 C101 C102 108.1(2) .
C105 C101 C106 125.6(3) .
C102 C101 C106 125.5(3) .
C105 C101 Fe2 70.15(14) .
C102 C101 Fe2 70.61(14) .
C106 C101 Fe2 132.9(2) .
C103 C102 C101 108.1(2) .
C103 C102 C107 126.2(3) .
C101 C102 C107 124.6(2) .
C103 C102 Fe2 70.78(15) .
C101 C102 Fe2 70.29(14) .
C107 C102 Fe2 133.9(2) .
C104 C103 C102 107.9(2) .
C104 C103 C108 125.1(3) .
C102 C103 C108 126.2(3) .
C104 C103 Fe2 68.71(15) .
C102 C103 Fe2 70.45(15) .
C108 C103 Fe2 134.13(19) .
C103 C104 C105 108.0(2) .
C103 C104 C109 126.6(3) .
C105 C104 C109 125.1(3) .
C103 C104 Fe2 72.27(16) .
C105 C104 Fe2 71.01(15) .
C109 C104 Fe2 126.9(2) .
C101 C105 C104 107.8(2) .
C101 C105 C110 126.5(3) .
C104 C105 C110 125.5(3) .
C101 C105 Fe2 71.17(15) .
C104 C105 Fe2 69.15(15) .
C110 C105 Fe2 128.87(19) .
C101 C106 H10D 109.5 .
C101 C106 H10E 109.5 .
H10D C106 H10E 109.5 .
C101 C106 H10F 109.5 .
H10D C106 H10F 109.5 .
H10E C106 H10F 109.5 .
C102 C107 H10G 109.5 .
C102 C107 H10H 109.5 .
H10G C107 H10H 109.5 .
C102 C107 H10I 109.5 .
H10G C107 H10I 109.5 .
H10H C107 H10I 109.5 .
C103 C108 H10J 109.5 .
C103 C108 H10K 109.5 .
H10J C108 H10K 109.5 .
C103 C108 H10L 109.5 .
H10J C108 H10L 109.5 .
H10K C108 H10L 109.5 .
C104 C109 H10M 109.5 .
C104 C109 H10N 109.5 .
H10M C109 H10N 109.5 .
C104 C109 H10O 109.5 .
H10M C109 H10O 109.5 .
H10N C109 H10O 109.5 .
C105 C110 H11C 109.5 .
C105 C110 H11D 109.5 .
H11C C110 H11D 109.5 .
C105 C110 H11E 109.5 .
H11C C110 H11E 109.5 .
H11D C110 H11E 109.5 .
C119 P11 C113 99.35(12) .
C119 P11 C111 103.66(13) .
C113 P11 C111 102.49(12) .
C119 P11 Fe2 120.31(9) .
C113 P11 Fe2 119.98(9) .
C111 P11 Fe2 108.63(9) .
C125 P12 C112 106.99(12) .
C125 P12 C131 100.63(12) .
C112 P12 C131 99.23(12) .
C125 P12 Fe2 118.71(9) .
C112 P12 Fe2 105.67(9) .
C131 P12 Fe2 123.18(9) .
C112 C111 P11 110.79(19) .
C112 C111 H11F 109.5 .
P11 C111 H11F 109.5 .
C112 C111 H11G 109.5 .
P11 C111 H11G 109.5 .
H11F C111 H11G 108.1 .
C111 C112 P12 106.34(17) .
C111 C112 H11H 110.5 .
P12 C112 H11H 110.5 .
C111 C112 H11I 110.5 .
P12 C112 H11I 110.5 .
H11H C112 H11I 108.7 .
C114 C113 C118 118.7(3) .
C114 C113 P11 122.2(2) .
C118 C113 P11 119.2(2) .
C113 C114 C115 120.6(3) .
C113 C114 H114 119.7 .
C115 C114 H114 119.7 .
C116 C115 C114 120.0(3) .
C116 C115 H115 120 .
C114 C115 H115 120 .
C115 C116 C117 119.7(3) .
C115 C116 H116 120.1 .
C117 C116 H116 120.1 .
C118 C117 C116 120.3(3) .
C118 C117 H117 119.8 .
C116 C117 H117 119.8 .
C117 C118 C113 120.8(3) .
C117 C118 H118 119.6 .
C113 C118 H118 119.6 .
C124 C119 C120 118.1(3) .
C124 C119 P11 122.2(2) .
C120 C119 P11 119.5(2) .
C121 C120 C119 120.6(3) .
C121 C120 H120 119.7 .
C119 C120 H120 119.7 .
C122 C121 C120 120.1(3) .
C122 C121 H121 120 .
C120 C121 H121 120 .
C123 C122 C121 120.2(3) .
C123 C122 H122 119.9 .
C121 C122 H122 119.9 .
C122 C123 C124 120.1(3) .
C122 C123 H123 119.9 .
C124 C123 H123 119.9 .
C123 C124 C119 120.8(3) .
C123 C124 H124 119.6 .
C119 C124 H124 119.6 .
C130 C125 C126 117.8(3) .
C130 C125 P12 122.4(2) .
C126 C125 P12 119.6(2) .
C127 C126 C125 121.5(3) .
C127 C126 H126 119.2 .
C125 C126 H126 119.2 .
C126 C127 C128 120.1(3) .
C126 C127 H127 119.9 .
C128 C127 H127 119.9 .
C129 C128 C127 119.4(3) .
C129 C128 H128 120.3 .
C127 C128 H128 120.3 .
C128 C129 C130 120.8(3) .
C128 C129 H129 119.6 .
C130 C129 H129 119.6 .
C125 C130 C129 120.3(3) .
C125 C130 H130 119.8 .
C129 C130 H130 119.8 .
C132 C131 C136 118.9(3) .
C132 C131 P12 121.0(2) .
C136 C131 P12 119.8(2) .
C131 C132 C133 120.6(3) .
C131 C132 H132 119.7 .
C133 C132 H132 119.7 .
C134 C133 C132 120.0(3) .
C134 C133 H133 120 .
C132 C133 H133 120 .
C133 C134 C135 119.8(3) .
C133 C134 H134 120.1 .
C135 C134 H134 120.1 .
C136 C135 C134 120.3(3) .
C136 C135 H135 119.9 .
C134 C135 H135 119.9 .
C135 C136 C131 120.3(3) .
C135 C136 H136 119.9 .
C131 C136 H136 119.9 .
C138 C137 Fe2 174.6(2) .
C137 C138 C139 177.0(3) .
C138 C139 C140 125.6(2) .
C138 C139 C39 118.8(2) .
C140 C139 C39 115.6(2) .
C139 C140 C143 120.4(2) .
C139 C140 C141 123.1(2) .
C143 C140 C141 116.5(2) .
N142 C141 C140 178.6(3) .
N144 C143 C140 179.0(3) .
O21 P21 C201 117.6(3) .
O21 P21 C207 112.6(4) .
C201 P21 C207 103.77(14) .
O21 P21 C213 117.1(3) .
C201 P21 C213 104.56(15) .
C207 P21 C213 98.83(15) .
C202 C201 C206 118.3(3) .
C202 C201 P21 116.4(2) .
C206 C201 P21 125.3(3) .
C203 C202 C201 120.2(3) .
C203 C202 H202 119.9 .
C201 C202 H202 119.9 .
C204 C203 C202 120.9(3) .
C204 C203 H203 119.6 .
C202 C203 H203 119.6 .
C205 C204 C203 119.7(3) .
C205 C204 H204 120.2 .
C203 C204 H204 120.2 .
C204 C205 C206 119.7(3) .
C204 C205 H205 120.2 .
C206 C205 H205 120.2 .
C205 C206 C201 121.4(3) .
C205 C206 H206 119.3 .
C201 C206 H206 119.3 .
C208 C207 C212 118.8(3) .
C208 C207 P21 122.5(2) .
C212 C207 P21 118.5(3) .
C209 C208 C207 120.7(3) .
C209 C208 H208 119.6 .
C207 C208 H208 119.6 .
C208 C209 C210 119.7(4) .
C208 C209 H209 120.2 .
C210 C209 H209 120.2 .
C211 C210 C209 120.6(4) .
C211 C210 H210 119.7 .
C209 C210 H210 119.7 .
C210 C211 C212 119.8(4) .
C210 C211 H211 120.1 .
C212 C211 H211 120.1 .
C211 C212 C207 120.4(4) .
C211 C212 H212 119.8 .
C207 C212 H212 119.8 .
C213 C213 P21 110.6(3) 2_566
C213 C213 H21A 109.5 2_566
P21 C213 H21A 109.5 .
C213 C213 H21B 109.5 2_566
P21 C213 H21B 109.5 .
H21A C213 H21B 108.1 .
Cl31 C301 Cl32 111.2(2) .
Cl31 C301 H30A 109.4 .
Cl32 C301 H30A 109.4 .
Cl31 C301 H30B 109.4 .
Cl32 C301 H30B 109.4 .
H30A C301 H30B 108 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.840(3) .
Fe1 C1 2.103(3) .
Fe1 C5 2.125(3) .
Fe1 C4 2.133(3) .
Fe1 C2 2.148(3) .
Fe1 C3 2.151(3) .
Fe1 P1 2.1966(7) .
Fe1 P2 2.2012(8) .
C1 C2 1.434(4) .
C1 C5 1.436(4) .
C1 C6 1.493(4) .
C2 C3 1.419(4) .
C2 C7 1.507(4) .
C3 C4 1.447(4) .
C3 C8 1.506(4) .
C4 C5 1.422(4) .
C4 C9 1.498(4) .
C5 C10 1.498(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 .
P1 C13 1.835(3) .
P1 C19 1.843(3) .
P1 C11 1.847(3) .
P2 C31 1.844(3) .
P2 C25 1.848(3) .
P2 C12 1.871(3) .
C11 C12 1.541(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C18 1.394(4) .
C13 C14 1.395(4) .
C14 C15 1.384(4) .
C14 H14 0.95 .
C15 C16 1.383(4) .
C15 H15 0.95 .
C16 C17 1.377(5) .
C16 H16 0.95 .
C17 C18 1.392(5) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.377(4) .
C19 C20 1.388(4) .
C20 C21 1.384(5) .
C20 H20 0.95 .
C21 C22 1.387(5) .
C21 H21 0.95 .
C22 C23 1.366(4) .
C22 H22 0.95 .
C23 C24 1.398(4) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.394(4) .
C25 C30 1.396(4) .
C26 C27 1.397(4) .
C26 H26 0.95 .
C27 C28 1.380(5) .
C27 H27 0.95 .
C28 C29 1.370(5) .
C28 H28 0.95 .
C29 C30 1.386(4) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C32 1.391(4) .
C31 C36 1.392(4) .
C32 C33 1.392(4) .
C32 H32 0.95 .
C33 C34 1.373(5) .
C33 H33 0.95 .
C34 C35 1.381(5) .
C34 H34 0.95 .
C35 C36 1.390(4) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.242(4) .
C38 C39 1.392(4) .
C39 C40 1.386(4) .
C39 C139 1.509(3) .
C40 C41 1.432(4) .
C40 C43 1.443(4) .
C41 N42 1.145(4) .
C43 N44 1.151(4) .
Fe2 C137 1.840(3) .
Fe2 C104 2.105(3) .
Fe2 C105 2.130(3) .
Fe2 C101 2.144(2) .
Fe2 C102 2.148(3) .
Fe2 C103 2.152(3) .
Fe2 P12 2.1909(7) .
Fe2 P11 2.2140(8) .
C101 C105 1.415(4) .
C101 C102 1.436(4) .
C101 C106 1.495(4) .
C102 C103 1.427(4) .
C102 C107 1.496(4) .
C103 C104 1.423(4) .
C103 C108 1.502(4) .
C104 C105 1.443(4) .
C104 C109 1.504(4) .
C105 C110 1.490(4) .
C106 H10D 0.98 .
C106 H10E 0.98 .
C106 H10F 0.98 .
C107 H10G 0.98 .
C107 H10H 0.98 .
C107 H10I 0.98 .
C108 H10J 0.98 .
C108 H10K 0.98 .
C108 H10L 0.98 .
C109 H10M 0.98 .
C109 H10N 0.98 .
C109 H10O 0.98 .
C110 H11C 0.98 .
C110 H11D 0.98 .
C110 H11E 0.98 .
P11 C119 1.841(3) .
P11 C113 1.845(3) .
P11 C111 1.866(3) .
P12 C125 1.831(3) .
P12 C112 1.844(3) .
P12 C131 1.848(3) .
C111 C112 1.534(4) .
C111 H11F 0.99 .
C111 H11G 0.99 .
C112 H11H 0.99 .
C112 H11I 0.99 .
C113 C114 1.381(4) .
C113 C118 1.402(4) .
C114 C115 1.404(4) .
C114 H114 0.95 .
C115 C116 1.382(5) .
C115 H115 0.95 .
C116 C117 1.386(5) .
C116 H116 0.95 .
C117 C118 1.380(4) .
C117 H117 0.95 .
C118 H118 0.95 .
C119 C124 1.394(4) .
C119 C120 1.400(4) .
C120 C121 1.385(4) .
C120 H120 0.95 .
C121 C122 1.382(5) .
C121 H121 0.95 .
C122 C123 1.371(5) .
C122 H122 0.95 .
C123 C124 1.391(4) .
C123 H123 0.95 .
C124 H124 0.95 .
C125 C130 1.388(4) .
C125 C126 1.396(4) .
C126 C127 1.379(4) .
C126 H126 0.95 .
C127 C128 1.378(5) .
C127 H127 0.95 .
C128 C129 1.375(5) .
C128 H128 0.95 .
C129 C130 1.396(4) .
C129 H129 0.95 .
C130 H130 0.95 .
C131 C132 1.374(4) .
C131 C136 1.402(4) .
C132 C133 1.393(4) .
C132 H132 0.95 .
C133 C134 1.375(4) .
C133 H133 0.95 .
C134 C135 1.385(4) .
C134 H134 0.95 .
C135 C136 1.375(4) .
C135 H135 0.95 .
C136 H136 0.95 .
C137 C138 1.243(4) .
C138 C139 1.385(4) .
C139 C140 1.388(4) .
C140 C143 1.431(4) .
C140 C141 1.436(4) .
C141 N142 1.149(4) .
C143 N144 1.148(4) .
P21 O21 1.307(6) .
P21 C201 1.829(3) .
P21 C207 1.830(3) .
P21 C213 1.841(3) .
C201 C202 1.396(4) .
C201 C206 1.397(5) .
C202 C203 1.392(4) .
C202 H202 0.95 .
C203 C204 1.385(5) .
C203 H203 0.95 .
C204 C205 1.382(5) .
C204 H204 0.95 .
C205 C206 1.393(5) .
C205 H205 0.95 .
C206 H206 0.95 .
C207 C208 1.388(5) .
C207 C212 1.396(4) .
C208 C209 1.376(5) .
C208 H208 0.95 .
C209 C210 1.387(5) .
C209 H209 0.95 .
C210 C211 1.370(6) .
C210 H210 0.95 .
C211 C212 1.384(6) .
C211 H211 0.95 .
C212 H212 0.95 .
C213 C213 1.526(7) 2_566
C213 H21A 0.99 .
C213 H21B 0.99 .
C301 Cl31 1.752(4) .
C301 Cl32 1.760(4) .
C301 H30A 0.99 .
C301 H30B 0.99 .
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 C1 C2 164.06(16) .
C5 Fe1 C1 C2 -116.8(2) .
C4 Fe1 C1 C2 -79.76(17) .
C3 Fe1 C1 C2 -36.37(16) .
P1 Fe1 C1 C2 75.24(15) .
P2 Fe1 C1 C2 -99.7(3) .
C37 Fe1 C1 C5 -79.11(17) .
C4 Fe1 C1 C5 37.06(16) .
C2 Fe1 C1 C5 116.8(2) .
C3 Fe1 C1 C5 80.46(17) .
P1 Fe1 C1 C5 -167.93(14) .
P2 Fe1 C1 C5 17.1(4) .
C37 Fe1 C1 C6 41.6(3) .
C5 Fe1 C1 C6 120.7(3) .
C4 Fe1 C1 C6 157.7(3) .
C2 Fe1 C1 C6 -122.5(3) .
C3 Fe1 C1 C6 -158.9(3) .
P1 Fe1 C1 C6 -47.3(3) .
P2 Fe1 C1 C6 137.8(3) .
C5 C1 C2 C3 -2.5(3) .
C6 C1 C2 C3 -176.0(3) .
Fe1 C1 C2 C3 59.89(19) .
C5 C1 C2 C7 170.0(2) .
C6 C1 C2 C7 -3.5(4) .
Fe1 C1 C2 C7 -127.6(3) .
C5 C1 C2 Fe1 -62.35(18) .
C6 C1 C2 Fe1 124.1(3) .
C37 Fe1 C2 C3 -141.48(17) .
C1 Fe1 C2 C3 -119.7(2) .
C5 Fe1 C2 C3 -80.95(17) .
C4 Fe1 C2 C3 -37.92(16) .
P1 Fe1 C2 C3 126.36(15) .
P2 Fe1 C2 C3 35.8(2) .
C37 Fe1 C2 C1 -21.8(2) .
C5 Fe1 C2 C1 38.72(16) .
C4 Fe1 C2 C1 81.75(17) .
C3 Fe1 C2 C1 119.7(2) .
P1 Fe1 C2 C1 -113.96(15) .
P2 Fe1 C2 C1 155.49(13) .
C37 Fe1 C2 C7 95.3(3) .
C1 Fe1 C2 C7 117.1(3) .
C5 Fe1 C2 C7 155.9(3) .
C4 Fe1 C2 C7 -161.1(3) .
C3 Fe1 C2 C7 -123.2(4) .
P1 Fe1 C2 C7 3.2(3) .
P2 Fe1 C2 C7 -87.4(3) .
C1 C2 C3 C4 1.4(3) .
C7 C2 C3 C4 -170.8(3) .
Fe1 C2 C3 C4 59.89(18) .
C1 C2 C3 C8 169.5(3) .
C7 C2 C3 C8 -2.7(5) .
Fe1 C2 C3 C8 -132.0(3) .
C1 C2 C3 Fe1 -58.48(18) .
C7 C2 C3 Fe1 129.3(3) .
C37 Fe1 C3 C2 86.3(3) .
C1 Fe1 C3 C2 37.18(16) .
C5 Fe1 C3 C2 80.91(17) .
C4 Fe1 C3 C2 118.4(2) .
P1 Fe1 C3 C2 -64.04(17) .
P2 Fe1 C3 C2 -157.23(14) .
C37 Fe1 C3 C4 -32.1(3) .
C1 Fe1 C3 C4 -81.26(17) .
C5 Fe1 C3 C4 -37.54(16) .
C2 Fe1 C3 C4 -118.4(2) .
P1 Fe1 C3 C4 177.51(13) .
P2 Fe1 C3 C4 84.32(16) .
C37 Fe1 C3 C8 -149.8(3) .
C1 Fe1 C3 C8 161.1(3) .
C5 Fe1 C3 C8 -155.2(3) .
C4 Fe1 C3 C8 -117.7(3) .
C2 Fe1 C3 C8 123.9(4) .
P1 Fe1 C3 C8 59.9(3) .
P2 Fe1 C3 C8 -33.3(3) .
C2 C3 C4 C5 0.2(3) .
C8 C3 C4 C5 -168.5(2) .
Fe1 C3 C4 C5 60.75(18) .
C2 C3 C4 C9 171.8(2) .
C8 C3 C4 C9 3.2(4) .
Fe1 C3 C4 C9 -127.6(3) .
C2 C3 C4 Fe1 -60.56(18) .
C8 C3 C4 Fe1 130.8(3) .
C37 Fe1 C4 C5 46.13(19) .
C1 Fe1 C4 C5 -37.71(16) .
C2 Fe1 C4 C5 -81.08(17) .
C3 Fe1 C4 C5 -118.1(2) .
P1 Fe1 C4 C5 -123.7(2) .
P2 Fe1 C4 C5 136.99(14) .
C37 Fe1 C4 C3 164.22(16) .
C1 Fe1 C4 C3 80.38(17) .
C5 Fe1 C4 C3 118.1(2) .
C2 Fe1 C4 C3 37.01(16) .
P1 Fe1 C4 C3 -5.6(3) .
P2 Fe1 C4 C3 -104.92(15) .
C37 Fe1 C4 C9 -75.7(3) .
C1 Fe1 C4 C9 -159.5(3) .
C5 Fe1 C4 C9 -121.8(3) .
C2 Fe1 C4 C9 157.1(3) .
C3 Fe1 C4 C9 120.1(3) .
P1 Fe1 C4 C9 114.5(3) .
P2 Fe1 C4 C9 15.2(3) .
C3 C4 C5 C1 -1.7(3) .
C9 C4 C5 C1 -173.2(3) .
Fe1 C4 C5 C1 59.53(18) .
C3 C4 C5 C10 173.4(3) .
C9 C4 C5 C10 2.0(4) .
Fe1 C4 C5 C10 -125.3(3) .
C3 C4 C5 Fe1 -61.24(18) .
C9 C4 C5 Fe1 127.3(3) .
C2 C1 C5 C4 2.6(3) .
C6 C1 C5 C4 176.2(3) .
Fe1 C1 C5 C4 -60.45(18) .
C2 C1 C5 C10 -172.7(2) .
C6 C1 C5 C10 1.0(4) .
Fe1 C1 C5 C10 124.3(3) .
C2 C1 C5 Fe1 63.03(18) .
C6 C1 C5 Fe1 -123.3(3) .
C37 Fe1 C5 C4 -139.53(17) .
C1 Fe1 C5 C4 118.8(2) .
C2 Fe1 C5 C4 80.42(17) .
C3 Fe1 C5 C4 37.98(16) .
P1 Fe1 C5 C4 140.84(15) .
P2 Fe1 C5 C4 -55.64(17) .
C37 Fe1 C5 C1 101.62(17) .
C4 Fe1 C5 C1 -118.8(2) .
C2 Fe1 C5 C1 -38.43(16) .
C3 Fe1 C5 C1 -80.87(17) .
P1 Fe1 C5 C1 22.0(2) .
P2 Fe1 C5 C1 -174.49(13) .
C37 Fe1 C5 C10 -17.5(3) .
C1 Fe1 C5 C10 -119.1(3) .
C4 Fe1 C5 C10 122.1(3) .
C2 Fe1 C5 C10 -157.5(3) .
C3 Fe1 C5 C10 160.0(3) .
P1 Fe1 C5 C10 -97.1(3) .
P2 Fe1 C5 C10 66.4(3) .
C37 Fe1 P1 C13 -67.60(13) .
C1 Fe1 P1 C13 26.76(14) .
C5 Fe1 P1 C13 11.99(19) .
C4 Fe1 P1 C13 103.2(2) .
C2 Fe1 P1 C13 64.93(13) .
C3 Fe1 P1 C13 99.25(14) .
P2 Fe1 P1 C13 -154.58(11) .
C37 Fe1 P1 C19 163.89(13) .
C1 Fe1 P1 C19 -101.75(13) .
C5 Fe1 P1 C19 -116.52(18) .
C4 Fe1 P1 C19 -25.3(2) .
C2 Fe1 P1 C19 -63.58(13) .
C3 Fe1 P1 C19 -29.27(14) .
P2 Fe1 P1 C19 76.91(11) .
C37 Fe1 P1 C11 50.57(12) .
C1 Fe1 P1 C11 144.93(13) .
C5 Fe1 P1 C11 130.16(17) .
C4 Fe1 P1 C11 -138.6(2) .
C2 Fe1 P1 C11 -176.91(12) .
C3 Fe1 P1 C11 -142.59(13) .
P2 Fe1 P1 C11 -36.41(10) .
C37 Fe1 P2 C31 46.42(12) .
C1 Fe1 P2 C31 -50.9(3) .
C5 Fe1 P2 C31 -37.60(14) .
C4 Fe1 P2 C31 -69.36(12) .
C2 Fe1 P2 C31 -131.58(15) .
C3 Fe1 P2 C31 -109.23(12) .
P1 Fe1 P2 C31 133.82(10) .
C37 Fe1 P2 C25 170.59(13) .
C1 Fe1 P2 C25 73.3(3) .
C5 Fe1 P2 C25 86.57(14) .
C4 Fe1 P2 C25 54.81(13) .
C2 Fe1 P2 C25 -7.41(17) .
C3 Fe1 P2 C25 14.94(13) .
P1 Fe1 P2 C25 -102.01(11) .
C37 Fe1 P2 C12 -70.77(13) .
C1 Fe1 P2 C12 -168.1(3) .
C5 Fe1 P2 C12 -154.79(14) .
C4 Fe1 P2 C12 173.44(12) .
C2 Fe1 P2 C12 111.22(15) .
C3 Fe1 P2 C12 133.57(13) .
P1 Fe1 P2 C12 16.63(10) .
C13 P1 C11 C12 -179.96(19) .
C19 P1 C11 C12 -74.9(2) .
Fe1 P1 C11 C12 52.29(19) .
P1 C11 C12 P2 -39.4(2) .
C31 P2 C12 C11 -115.3(2) .
C25 P2 C12 C11 141.3(2) .
Fe1 P2 C12 C11 11.4(2) .
C19 P1 C13 C18 22.7(3) .
C11 P1 C13 C18 127.4(3) .
Fe1 P1 C13 C18 -114.5(2) .
C19 P1 C13 C14 -158.1(2) .
C11 P1 C13 C14 -53.5(3) .
Fe1 P1 C13 C14 64.7(3) .
C18 C13 C14 C15 -1.1(5) .
P1 C13 C14 C15 179.7(3) .
C13 C14 C15 C16 0.0(5) .
C14 C15 C16 C17 0.9(5) .
C15 C16 C17 C18 -0.8(6) .
C16 C17 C18 C13 -0.3(6) .
C14 C13 C18 C17 1.3(5) .
P1 C13 C18 C17 -179.6(3) .
C13 P1 C19 C24 -124.6(2) .
C11 P1 C19 C24 127.3(2) .
Fe1 P1 C19 C24 11.7(3) .
C13 P1 C19 C20 57.1(3) .
C11 P1 C19 C20 -51.0(3) .
Fe1 P1 C19 C20 -166.6(2) .
C24 C19 C20 C21 -1.2(5) .
P1 C19 C20 C21 177.1(3) .
C19 C20 C21 C22 0.1(6) .
C20 C21 C22 C23 1.3(6) .
C21 C22 C23 C24 -1.6(5) .
C20 C19 C24 C23 1.0(4) .
P1 C19 C24 C23 -177.3(2) .
C22 C23 C24 C19 0.4(5) .
C31 P2 C25 C26 -151.2(2) .
C12 P2 C25 C26 -45.4(3) .
Fe1 P2 C25 C26 76.3(2) .
C31 P2 C25 C30 32.0(2) .
C12 P2 C25 C30 137.8(2) .
Fe1 P2 C25 C30 -100.5(2) .
C30 C25 C26 C27 0.9(4) .
P2 C25 C26 C27 -176.0(2) .
C25 C26 C27 C28 -1.0(5) .
C26 C27 C28 C29 0.4(5) .
C27 C28 C29 C30 0.3(5) .
C28 C29 C30 C25 -0.5(5) .
C26 C25 C30 C29 -0.1(4) .
P2 C25 C30 C29 176.7(2) .
C25 P2 C31 C32 54.4(2) .
C12 P2 C31 C32 -51.1(2) .
Fe1 P2 C31 C32 -171.36(19) .
C25 P2 C31 C36 -124.8(2) .
C12 P2 C31 C36 129.7(2) .
Fe1 P2 C31 C36 9.5(3) .
C36 C31 C32 C33 -0.7(4) .
P2 C31 C32 C33 -179.9(2) .
C31 C32 C33 C34 0.5(5) .
C32 C33 C34 C35 0.4(5) .
C33 C34 C35 C36 -1.0(5) .
C34 C35 C36 C31 0.8(5) .
C32 C31 C36 C35 0.1(4) .
P2 C31 C36 C35 179.3(2) .
C38 C39 C40 C41 4.1(4) .
C139 C39 C40 C41 -179.3(2) .
C38 C39 C40 C43 -176.8(3) .
C139 C39 C40 C43 -0.1(4) .
C137 Fe2 C101 C105 47.19(19) .
C104 Fe2 C101 C105 -38.12(16) .
C102 Fe2 C101 C105 -118.5(2) .
C103 Fe2 C101 C105 -81.15(17) .
P12 Fe2 C101 C105 -117.2(2) .
P11 Fe2 C101 C105 140.97(15) .
C137 Fe2 C101 C102 165.71(16) .
C104 Fe2 C101 C102 80.40(17) .
C105 Fe2 C101 C102 118.5(2) .
C103 Fe2 C101 C102 37.37(16) .
P12 Fe2 C101 C102 1.3(3) .
P11 Fe2 C101 C102 -100.50(15) .
C137 Fe2 C101 C106 -73.4(3) .
C104 Fe2 C101 C106 -158.7(3) .
C105 Fe2 C101 C106 -120.6(3) .
C102 Fe2 C101 C106 120.9(3) .
C103 Fe2 C101 C106 158.2(3) .
P12 Fe2 C101 C106 122.2(3) .
P11 Fe2 C101 C106 20.4(3) .
C105 C101 C102 C103 -0.6(3) .
C106 C101 C102 C103 169.6(3) .
Fe2 C101 C102 C103 -61.01(18) .
C105 C101 C102 C107 -169.2(2) .
C106 C101 C102 C107 1.0(4) .
Fe2 C101 C102 C107 130.4(3) .
C105 C101 C102 Fe2 60.40(18) .
C106 C101 C102 Fe2 -129.4(3) .
C137 Fe2 C102 C103 90.0(3) .
C104 Fe2 C102 C103 37.10(16) .
C105 Fe2 C102 C103 81.10(17) .
C101 Fe2 C102 C103 118.3(2) .
P12 Fe2 C102 C103 -61.18(17) .
P11 Fe2 C102 C103 -153.99(14) .
C137 Fe2 C102 C101 -28.3(3) .
C104 Fe2 C102 C101 -81.17(17) .
C105 Fe2 C102 C101 -37.18(16) .
C103 Fe2 C102 C101 -118.3(2) .
P12 Fe2 C102 C101 -179.46(13) .
P11 Fe2 C102 C101 87.74(15) .
C137 Fe2 C102 C107 -147.8(3) .
C104 Fe2 C102 C107 159.3(3) .
C105 Fe2 C102 C107 -156.7(3) .
C101 Fe2 C102 C107 -119.5(3) .
C103 Fe2 C102 C107 122.2(3) .
P12 Fe2 C102 C107 61.0(3) .
P11 Fe2 C102 C107 -31.8(3) .
C101 C102 C103 C104 2.0(3) .
C107 C102 C103 C104 170.4(3) .
Fe2 C102 C103 C104 -58.69(18) .
C101 C102 C103 C108 -168.3(3) .
C107 C102 C103 C108 0.0(4) .
Fe2 C102 C103 C108 131.0(3) .
C101 C102 C103 Fe2 60.70(18) .
C107 C102 C103 Fe2 -130.9(3) .
C137 Fe2 C103 C104 -20.1(2) .
C105 Fe2 C103 C104 38.84(16) .
C101 Fe2 C103 C104 81.55(17) .
C102 Fe2 C103 C104 119.2(2) .
P12 Fe2 C103 C104 -110.68(14) .
P11 Fe2 C103 C104 157.96(12) .
C137 Fe2 C103 C102 -139.39(17) .
C104 Fe2 C103 C102 -119.2(2) .
C105 Fe2 C103 C102 -80.40(17) .
C101 Fe2 C103 C102 -37.69(16) .
P12 Fe2 C103 C102 130.08(15) .
P11 Fe2 C103 C102 38.7(2) .
C137 Fe2 C103 C108 98.7(3) .
C104 Fe2 C103 C108 118.8(3) .
C105 Fe2 C103 C108 157.7(3) .
C101 Fe2 C103 C108 -159.6(3) .
C102 Fe2 C103 C108 -121.9(4) .
P12 Fe2 C103 C108 8.2(3) .
P11 Fe2 C103 C108 -83.2(3) .
C102 C103 C104 C105 -2.6(3) .
C108 C103 C104 C105 167.8(2) .
Fe2 C103 C104 C105 -62.40(18) .
C102 C103 C104 C109 -177.0(3) .
C108 C103 C104 C109 -6.5(4) .
Fe2 C103 C104 C109 123.2(3) .
C102 C103 C104 Fe2 59.78(18) .
C108 C103 C104 Fe2 -129.8(3) .
C137 Fe2 C104 C103 165.43(16) .
C105 Fe2 C104 C103 -117.0(2) .
C101 Fe2 C104 C103 -79.94(16) .
C102 Fe2 C104 C103 -36.87(15) .
P12 Fe2 C104 C103 78.34(15) .
P11 Fe2 C104 C103 -83.4(4) .
C137 Fe2 C104 C105 -77.61(16) .
C101 Fe2 C104 C105 37.03(15) .
C102 Fe2 C104 C105 80.10(16) .
C103 Fe2 C104 C105 117.0(2) .
P12 Fe2 C104 C105 -164.69(13) .
P11 Fe2 C104 C105 33.5(4) .
C137 Fe2 C104 C109 42.5(3) .
C105 Fe2 C104 C109 120.1(3) .
C101 Fe2 C104 C109 157.2(3) .
C102 Fe2 C104 C109 -159.8(3) .
C103 Fe2 C104 C109 -122.9(3) .
P12 Fe2 C104 C109 -44.6(3) .
P11 Fe2 C104 C109 153.7(2) .
C102 C101 C105 C104 -1.0(3) .
C106 C101 C105 C104 -171.2(3) .
Fe2 C101 C105 C104 59.69(18) .
C102 C101 C105 C110 174.4(3) .
C106 C101 C105 C110 4.2(4) .
Fe2 C101 C105 C110 -124.9(3) .
C102 C101 C105 Fe2 -60.69(18) .
C106 C101 C105 Fe2 129.1(3) .
C103 C104 C105 C101 2.2(3) .
C109 C104 C105 C101 176.7(3) .
Fe2 C104 C105 C101 -60.97(18) .
C103 C104 C105 C110 -173.2(2) .
C109 C104 C105 C110 1.3(4) .
Fe2 C104 C105 C110 123.6(3) .
C103 C104 C105 Fe2 63.22(18) .
C109 C104 C105 Fe2 -122.3(3) .
C137 Fe2 C105 C101 -138.20(17) .
C104 Fe2 C105 C101 118.4(2) .
C102 Fe2 C105 C101 37.58(16) .
C103 Fe2 C105 C101 80.38(17) .
P12 Fe2 C105 C101 145.17(14) .
P11 Fe2 C105 C101 -51.28(18) .
C137 Fe2 C105 C104 103.36(17) .
C101 Fe2 C105 C104 -118.4(2) .
C102 Fe2 C105 C104 -80.85(17) .
C103 Fe2 C105 C104 -38.05(15) .
P12 Fe2 C105 C104 26.7(2) .
P11 Fe2 C105 C104 -169.72(12) .
C137 Fe2 C105 C110 -16.1(3) .
C104 Fe2 C105 C110 -119.4(3) .
C101 Fe2 C105 C110 122.1(3) .
C102 Fe2 C105 C110 159.7(3) .
C103 Fe2 C105 C110 -157.5(3) .
P12 Fe2 C105 C110 -92.7(3) .
P11 Fe2 C105 C110 70.9(3) .
C137 Fe2 P11 C119 168.74(13) .
C104 Fe2 P11 C119 56.8(3) .
C105 Fe2 P11 C119 83.19(14) .
C101 Fe2 P11 C119 53.59(13) .
C102 Fe2 P11 C119 13.90(13) .
C103 Fe2 P11 C119 -9.88(15) .
P12 Fe2 P11 C119 -105.90(11) .
C137 Fe2 P11 C113 45.07(12) .
C104 Fe2 P11 C113 -66.9(3) .
C105 Fe2 P11 C113 -40.49(14) .
C101 Fe2 P11 C113 -70.09(12) .
C102 Fe2 P11 C113 -109.77(12) .
C103 Fe2 P11 C113 -133.55(14) .
P12 Fe2 P11 C113 130.42(10) .
C137 Fe2 P11 C111 -72.19(13) .
C104 Fe2 P11 C111 175.9(3) .
C105 Fe2 P11 C111 -157.75(13) .
C101 Fe2 P11 C111 172.65(12) .
C102 Fe2 P11 C111 132.97(12) .
C103 Fe2 P11 C111 109.19(14) .
P12 Fe2 P11 C111 13.16(10) .
C137 Fe2 P12 C125 -64.19(13) .
C104 Fe2 P12 C125 30.57(13) .
C105 Fe2 P12 C125 12.85(18) .
C101 Fe2 P12 C125 101.6(2) .
C102 Fe2 P12 C125 102.60(13) .
C103 Fe2 P12 C125 69.01(13) .
P11 Fe2 P12 C125 -154.06(11) .
C137 Fe2 P12 C112 55.79(12) .
C104 Fe2 P12 C112 150.54(12) .
C105 Fe2 P12 C112 132.83(16) .
C101 Fe2 P12 C112 -138.4(2) .
C102 Fe2 P12 C112 -137.43(12) .
C103 Fe2 P12 C112 -171.01(12) .
P11 Fe2 P12 C112 -34.09(9) .
C137 Fe2 P12 C131 168.27(13) .
C104 Fe2 P12 C131 -96.97(13) .
C105 Fe2 P12 C131 -114.69(17) .
C101 Fe2 P12 C131 -25.9(2) .
C102 Fe2 P12 C131 -24.94(14) .
C103 Fe2 P12 C131 -58.53(13) .
P11 Fe2 P12 C131 78.39(11) .
C119 P11 C111 C112 144.60(19) .
C113 P11 C111 C112 -112.4(2) .
Fe2 P11 C111 C112 15.5(2) .
P11 C111 C112 P12 -41.8(2) .
C125 P12 C112 C111 179.51(18) .
C131 P12 C112 C111 -76.32(19) .
Fe2 P12 C112 C111 52.11(19) .
C119 P11 C113 C114 -128.9(2) .
C111 P11 C113 C114 124.7(2) .
Fe2 P11 C113 C114 4.4(3) .
C119 P11 C113 C118 50.5(2) .
C111 P11 C113 C118 -55.9(2) .
Fe2 P11 C113 C118 -176.25(18) .
C118 C113 C114 C115 0.9(4) .
P11 C113 C114 C115 -179.7(2) .
C113 C114 C115 C116 -0.7(4) .
C114 C115 C116 C117 0.0(5) .
C115 C116 C117 C118 0.5(5) .
C116 C117 C118 C113 -0.3(4) .
C114 C113 C118 C117 -0.4(4) .
P11 C113 C118 C117 -179.8(2) .
C113 P11 C119 C124 -146.2(2) .
C111 P11 C119 C124 -40.7(3) .
Fe2 P11 C119 C124 80.8(2) .
C113 P11 C119 C120 38.8(2) .
C111 P11 C119 C120 144.2(2) .
Fe2 P11 C119 C120 -94.2(2) .
C124 C119 C120 C121 -1.4(4) .
P11 C119 C120 C121 173.8(2) .
C119 C120 C121 C122 0.9(5) .
C120 C121 C122 C123 -0.3(5) .
C121 C122 C123 C124 0.2(5) .
C122 C123 C124 C119 -0.7(5) .
C120 C119 C124 C123 1.3(4) .
P11 C119 C124 C123 -173.8(2) .
C112 P12 C125 C130 -38.2(3) .
C131 P12 C125 C130 -141.4(2) .
Fe2 P12 C125 C130 81.1(3) .
C112 P12 C125 C126 146.3(2) .
C131 P12 C125 C126 43.1(3) .
Fe2 P12 C125 C126 -94.5(2) .
C130 C125 C126 C127 -1.6(4) .
P12 C125 C126 C127 174.2(2) .
C125 C126 C127 C128 1.3(5) .
C126 C127 C128 C129 0.4(5) .
C127 C128 C129 C130 -1.7(5) .
C126 C125 C130 C129 0.2(4) .
P12 C125 C130 C129 -175.4(2) .
C128 C129 C130 C125 1.4(5) .
C125 P12 C131 C132 -135.9(2) .
C112 P12 C131 C132 114.8(2) .
Fe2 P12 C131 C132 -0.9(3) .
C125 P12 C131 C136 50.2(3) .
C112 P12 C131 C136 -59.2(2) .
Fe2 P12 C131 C136 -174.83(19) .
C136 C131 C132 C133 1.3(4) .
P12 C131 C132 C133 -172.7(2) .
C131 C132 C133 C134 0.2(4) .
C132 C133 C134 C135 -1.7(5) .
C133 C134 C135 C136 1.7(5) .
C134 C135 C136 C131 -0.1(4) .
C132 C131 C136 C135 -1.4(4) .
P12 C131 C136 C135 172.7(2) .
C40 C39 C139 C138 90.5(3) .
C38 C39 C139 C138 -92.5(3) .
C40 C39 C139 C140 -88.9(3) .
C38 C39 C139 C140 88.1(3) .
C138 C139 C140 C143 -179.3(3) .
C39 C139 C140 C143 0.1(4) .
C138 C139 C140 C141 3.9(4) .
C39 C139 C140 C141 -176.7(3) .
O21 P21 C201 C202 -39.4(5) .
C207 P21 C201 C202 85.6(3) .
C213 P21 C201 C202 -171.2(2) .
O21 P21 C201 C206 138.6(5) .
C207 P21 C201 C206 -96.4(3) .
C213 P21 C201 C206 6.8(3) .
C206 C201 C202 C203 1.0(5) .
P21 C201 C202 C203 179.1(2) .
C201 C202 C203 C204 -0.9(5) .
C202 C203 C204 C205 -0.3(5) .
C203 C204 C205 C206 1.3(5) .
C204 C205 C206 C201 -1.2(6) .
C202 C201 C206 C205 0.0(5) .
P21 C201 C206 C205 -177.9(3) .
O21 P21 C207 C208 175.5(4) .
C201 P21 C207 C208 47.3(3) .
C213 P21 C207 C208 -60.2(3) .
O21 P21 C207 C212 -10.3(4) .
C201 P21 C207 C212 -138.5(3) .
C213 P21 C207 C212 114.0(3) .
C212 C207 C208 C209 -0.1(5) .
P21 C207 C208 C209 174.1(2) .
C207 C208 C209 C210 -1.2(5) .
C208 C209 C210 C211 1.7(5) .
C209 C210 C211 C212 -0.9(6) .
C210 C211 C212 C207 -0.4(5) .
C208 C207 C212 C211 0.9(5) .
P21 C207 C212 C211 -173.5(3) .
O21 P21 C213 C213 52.4(6) 2_566
C201 P21 C213 C213 -175.4(3) 2_566
C207 P21 C213 C213 -68.6(3) 2_566
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 0.000 334 61 ' '
2 0.000 1.000 0.500 179 32 ' '
3 0.500 1.000 0.000 225 49 ' '
