#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/93/2229377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229377
loop_
_publ_author_name
'Jones, Myron W.'
'Powell, Douglas R.'
'Richter-Addo, George B.'
_publ_section_title
;
 Dinitrosylbis[tris(4-methylphenyl)phosphane]iron
;
_journal_coeditor_code           FK2034
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_paper_doi               10.1107/S160053681100465X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (N O)2 (C21 H21 P)2]'
_chemical_formula_moiety         'C42 H42 Fe N2 O2 P2'
_chemical_formula_sum            'C42 H42 Fe N2 O2 P2'
_chemical_formula_weight         724.57
_chemical_name_systematic
;
Dinitrosylbis[tris(4-methylphenyl)phosphane]iron
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.508(5)
_cell_angle_beta                 93.158(6)
_cell_angle_gamma                94.732(6)
_cell_formula_units_Z            4
_cell_length_a                   10.240(2)
_cell_length_b                   19.409(4)
_cell_length_c                   21.040(4)
_cell_measurement_reflns_used    8062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.32
_cell_volume                     3773.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39881
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         14767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                12772
_reflns_number_total             14767
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fk2034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2229377
_cod_database_fobs_code          2229377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.39525(2) 0.721825(14) 0.379710(13) 0.01684(7) Uani d . 1 . .
P P11 0.28352(4) 0.75740(2) 0.30476(2) 0.01665(10) Uani d . 1 . .
N N11 0.52762(15) 0.78538(9) 0.40581(8) 0.0229(3) Uani d . 1 . .
O O11 0.62231(14) 0.83142(9) 0.42413(9) 0.0423(4) Uani d . 1 . .
C C101 0.38308(17) 0.76140(10) 0.23620(9) 0.0187(4) Uani d . 1 . .
C C102 0.50084(18) 0.72935(11) 0.22635(10) 0.0243(4) Uani d . 1 . .
H H102 0.5286 0.7048 0.2547 0.029 Uiso calc R 1 . .
C C103 0.57844(19) 0.73288(12) 0.17537(10) 0.0296(4) Uani d . 1 . .
H H103 0.6592 0.7112 0.1699 0.036 Uiso calc R 1 . .
C C104 0.54089(18) 0.76711(11) 0.13254(10) 0.0259(4) Uani d . 1 . .
C C105 0.42240(19) 0.79844(11) 0.14174(10) 0.0272(4) Uani d . 1 . .
H H105 0.3939 0.8216 0.1124 0.033 Uiso calc R 1 . .
C C106 0.34516(18) 0.79640(11) 0.19310(10) 0.0239(4) Uani d . 1 . .
H H106 0.2654 0.8191 0.1991 0.029 Uiso calc R 1 . .
C C107 0.6249(2) 0.77143(14) 0.07718(11) 0.0379(5) Uani d . 1 . .
H H10A 0.6896 0.8169 0.0982 0.057 Uiso d R 1 . .
H H10B 0.5688 0.7744 0.0393 0.057 Uiso d R 1 . .
H H10C 0.6709 0.7258 0.0581 0.057 Uiso d R 1 . .
C C108 0.23570(18) 0.85384(10) 0.34316(9) 0.0200(4) Uani d . 1 . .
C C109 0.3295(2) 0.91604(10) 0.35781(10) 0.0251(4) Uani d . 1 . .
H H109 0.4153 0.9077 0.3434 0.030 Uiso calc R 1 . .
C C110 0.2992(2) 0.98989(11) 0.39310(11) 0.0340(5) Uani d . 1 . .
H H110 0.3646 1.0315 0.4027 0.041 Uiso calc R 1 . .
C C111 0.1744(2) 1.00388(12) 0.41462(11) 0.0393(6) Uani d . 1 . .
C C112 0.0815(2) 0.94192(13) 0.40057(10) 0.0365(5) Uani d . 1 . .
H H112 -0.0040 0.9505 0.4154 0.044 Uiso calc R 1 . .
C C113 0.11095(19) 0.86772(12) 0.36529(10) 0.0269(4) Uani d . 1 . .
H H113 0.0457 0.8262 0.3562 0.032 Uiso calc R 1 . .
C C114 0.1395(3) 1.08414(14) 0.45209(15) 0.0675(10) Uani d . 1 . .
H H10D 0.0458 1.0851 0.4407 0.101 Uiso d R 1 . .
H H10E 0.1923 1.1181 0.4370 0.101 Uiso d R 1 . .
H H10F 0.1579 1.1013 0.5029 0.101 Uiso d R 1 . .
C C115 0.13121(17) 0.69818(10) 0.25660(9) 0.0187(4) Uani d . 1 . .
C C116 0.04992(18) 0.71691(11) 0.21226(10) 0.0260(4) Uani d . 1 . .
H H116 0.0735 0.7621 0.2063 0.031 Uiso calc R 1 . .
C C117 -0.06413(18) 0.67082(11) 0.17700(10) 0.0267(4) Uani d . 1 . .
H H117 -0.1170 0.6841 0.1462 0.032 Uiso calc R 1 . .
C C118 -0.10355(18) 0.60487(11) 0.18570(10) 0.0250(4) Uani d . 1 . .
C C119 -0.02243(19) 0.58641(10) 0.22993(10) 0.0252(4) Uani d . 1 . .
H H119 -0.0468 0.5417 0.2366 0.030 Uiso calc R 1 . .
C C120 0.09349(18) 0.63199(10) 0.26454(9) 0.0214(4) Uani d . 1 . .
H H120 0.1479 0.6178 0.2941 0.026 Uiso calc R 1 . .
C C121 -0.2297(2) 0.55519(12) 0.14826(12) 0.0361(5) Uani d . 1 . .
H H10G -0.3037 0.5762 0.1748 0.054 Uiso d R 1 . .
H H10H -0.2242 0.5035 0.1445 0.054 Uiso d R 1 . .
H H10I -0.2432 0.5536 0.1012 0.054 Uiso d R 1 . .
P P12 0.27399(4) 0.74526(2) 0.47036(2) 0.01681(10) Uani d . 1 . .
N N12 0.38322(14) 0.62764(9) 0.34965(8) 0.0214(3) Uani d . 1 . .
O O12 0.37303(14) 0.56049(7) 0.33303(8) 0.0337(3) Uani d . 1 . .
C C122 0.34119(18) 0.70741(10) 0.53047(9) 0.0203(4) Uani d . 1 . .
C C123 0.47703(19) 0.71779(12) 0.54674(10) 0.0280(4) Uani d . 1 . .
H H123 0.5321 0.7406 0.5242 0.034 Uiso calc R 1 . .
C C124 0.5331(2) 0.69512(13) 0.59559(11) 0.0352(5) Uani d . 1 . .
H H124 0.6258 0.7039 0.6069 0.042 Uiso calc R 1 . .
C C125 0.4554(2) 0.65974(13) 0.62823(11) 0.0323(5) Uani d . 1 . .
C C126 0.3199(2) 0.64810(11) 0.61068(10) 0.0265(4) Uani d . 1 . .
H H126 0.2651 0.6231 0.6316 0.032 Uiso calc R 1 . .
C C127 0.26342(18) 0.67224(10) 0.56331(9) 0.0222(4) Uani d . 1 . .
H H127 0.1704 0.6647 0.5531 0.027 Uiso calc R 1 . .
C C128 0.5146(2) 0.63598(17) 0.68217(14) 0.0505(7) Uani d . 1 . .
H H10J 0.4522 0.6402 0.7169 0.076 Uiso d R 1 . .
H H10K 0.5962 0.6692 0.7057 0.076 Uiso d R 1 . .
H H10L 0.5340 0.5831 0.6590 0.076 Uiso d R 1 . .
C C129 0.10421(17) 0.70029(10) 0.44695(9) 0.0185(4) Uani d . 1 . .
C C130 0.07860(18) 0.62120(10) 0.42010(9) 0.0212(4) Uani d . 1 . .
H H130 0.1489 0.5918 0.4188 0.025 Uiso calc R 1 . .
C C131 -0.04789(18) 0.58485(11) 0.39528(10) 0.0242(4) Uani d . 1 . .
H H131 -0.0632 0.5309 0.3778 0.029 Uiso calc R 1 . .
C C132 -0.15330(18) 0.62621(11) 0.39555(10) 0.0260(4) Uani d . 1 . .
C C133 -0.12697(18) 0.70518(11) 0.42229(10) 0.0262(4) Uani d . 1 . .
H H133 -0.1971 0.7346 0.4232 0.031 Uiso calc R 1 . .
C C134 -0.00062(18) 0.74192(10) 0.44770(9) 0.0218(4) Uani d . 1 . .
H H134 0.0145 0.7959 0.4658 0.026 Uiso calc R 1 . .
C C135 -0.2907(2) 0.58681(12) 0.36654(12) 0.0367(5) Uani d . 1 . .
H H10M -0.3544 0.6161 0.3968 0.055 Uiso d R 1 . .
H H10N -0.2975 0.5354 0.3649 0.055 Uiso d R 1 . .
H H10O -0.3094 0.5834 0.3191 0.055 Uiso d R 1 . .
C C136 0.26292(17) 0.84432(10) 0.53071(9) 0.0185(4) Uani d . 1 . .
C C137 0.19553(18) 0.86158(11) 0.59036(9) 0.0234(4) Uani d . 1 . .
H H137 0.1518 0.8215 0.5988 0.028 Uiso calc R 1 . .
C C138 0.19201(19) 0.93630(11) 0.63711(10) 0.0276(4) Uani d . 1 . .
H H138 0.1456 0.9469 0.6774 0.033 Uiso calc R 1 . .
C C139 0.25514(18) 0.99655(11) 0.62653(10) 0.0258(4) Uani d . 1 . .
C C140 0.32166(19) 0.97939(11) 0.56705(10) 0.0246(4) Uani d . 1 . .
H H140 0.3648 1.0195 0.5585 0.029 Uiso calc R 1 . .
C C141 0.32592(18) 0.90400(10) 0.51970(9) 0.0214(4) Uani d . 1 . .
H H141 0.3725 0.8933 0.4794 0.026 Uiso calc R 1 . .
C C142 0.2541(2) 1.07824(12) 0.67967(11) 0.0372(5) Uani d . 1 . .
H H10P 0.1701 1.0837 0.7004 0.056 Uiso d R 1 . .
H H10Q 0.2652 1.1124 0.6563 0.056 Uiso d R 1 . .
H H10R 0.3265 1.0914 0.7167 0.056 Uiso d R 1 . .
Fe Fe2 0.20249(2) 0.726480(14) 0.861160(13) 0.01703(7) Uani d . 1 . .
P P21 0.07337(4) 0.78326(2) 0.81153(2) 0.01688(10) Uani d . 1 . .
N N21 0.19663(14) 0.63819(9) 0.80051(8) 0.0217(3) Uani d . 1 . .
O O21 0.19345(15) 0.57497(8) 0.75630(8) 0.0366(4) Uani d . 1 . .
C C201 -0.05695(17) 0.83832(10) 0.85539(9) 0.0196(4) Uani d . 1 . .
C C202 -0.03062(19) 0.88754(10) 0.92638(10) 0.0224(4) Uani d . 1 . .
H H202 0.0550 0.8936 0.9492 0.027 Uiso calc R 1 . .
C C203 -0.1274(2) 0.92766(10) 0.96401(10) 0.0267(4) Uani d . 1 . .
H H203 -0.1075 0.9607 1.0124 0.032 Uiso calc R 1 . .
C C204 -0.25337(19) 0.92016(11) 0.93188(11) 0.0294(4) Uani d . 1 . .
C C205 -0.27994(19) 0.87105(11) 0.86129(11) 0.0296(4) Uani d . 1 . .
H H205 -0.3656 0.8651 0.8386 0.036 Uiso calc R 1 . .
C C206 -0.18345(18) 0.83046(11) 0.82327(10) 0.0245(4) Uani d . 1 . .
H H206 -0.2038 0.7971 0.7750 0.029 Uiso calc R 1 . .
C C207 -0.3572(2) 0.96526(12) 0.97353(13) 0.0422(6) Uani d . 1 . .
H H2OA -0.3894 0.9424 1.0042 0.063 Uiso d R 1 . .
H H20B -0.4305 0.9646 0.9413 0.063 Uiso d R 1 . .
H H20C -0.3189 1.0180 1.0021 0.063 Uiso d R 1 . .
C C208 -0.01124(17) 0.71612(10) 0.72718(9) 0.0187(4) Uani d . 1 . .
C C209 -0.07366(18) 0.64768(10) 0.72364(10) 0.0230(4) Uani d . 1 . .
H H209 -0.0690 0.6374 0.7641 0.028 Uiso calc R 1 . .
C C210 -0.14236(18) 0.59459(11) 0.66173(10) 0.0261(4) Uani d . 1 . .
H H210 -0.1848 0.5485 0.6604 0.031 Uiso calc R 1 . .
C C211 -0.15029(18) 0.60753(11) 0.60152(10) 0.0264(4) Uani d . 1 . .
C C212 -0.08842(19) 0.67611(11) 0.60524(10) 0.0267(4) Uani d . 1 . .
H H212 -0.0929 0.6863 0.5648 0.032 Uiso calc R 1 . .
C C213 -0.02019(18) 0.72984(11) 0.66754(10) 0.0231(4) Uani d . 1 . .
H H213 0.0207 0.7764 0.6692 0.028 Uiso calc R 1 . .
C C214 -0.2240(2) 0.54858(13) 0.53420(11) 0.0407(5) Uani d . 1 . .
H H20D -0.2704 0.5742 0.5098 0.061 Uiso d R 1 . .
H H20E -0.2878 0.5155 0.5450 0.061 Uiso d R 1 . .
H H20F -0.1615 0.5178 0.5041 0.061 Uiso d R 1 . .
C C215 0.18434(17) 0.84965(10) 0.79286(9) 0.0199(4) Uani d . 1 . .
C C216 0.1841(2) 0.92808(11) 0.82258(10) 0.0267(4) Uani d . 1 . .
H H216 0.1147 0.9503 0.8495 0.032 Uiso calc R 1 . .
C C217 0.2857(2) 0.97461(12) 0.81311(11) 0.0341(5) Uani d . 1 . .
H H217 0.2855 1.0284 0.8347 0.041 Uiso calc R 1 . .
C C218 0.3865(2) 0.94394(12) 0.77295(11) 0.0329(5) Uani d . 1 . .
C C219 0.38517(19) 0.86522(12) 0.74230(10) 0.0286(4) Uani d . 1 . .
H H219 0.4525 0.8430 0.7137 0.034 Uiso calc R 1 . .
C C220 0.28759(18) 0.81904(11) 0.75285(10) 0.0245(4) Uani d . 1 . .
H H220 0.2902 0.7654 0.7327 0.029 Uiso calc R 1 . .
C C221 0.4951(2) 0.99342(15) 0.76049(14) 0.0492(6) Uani d . 1 . .
H H20G 0.5807 0.9782 0.7694 0.074 Uiso d R 1 . .
H H20H 0.4915 1.0470 0.7923 0.074 Uiso d R 1 . .
H H20I 0.4834 0.9871 0.7118 0.074 Uiso d R 1 . .
P P22 0.09066(4) 0.71480(3) 0.94568(2) 0.01739(10) Uani d . 1 . .
N N22 0.34007(15) 0.78364(9) 0.89869(8) 0.0247(3) Uani d . 1 . .
O O22 0.44468(15) 0.81869(9) 0.92377(10) 0.0486(4) Uani d . 1 . .
C C222 0.16869(17) 0.65324(10) 0.97918(9) 0.0192(4) Uani d . 1 . .
C C223 0.30279(17) 0.64885(10) 0.97346(9) 0.0207(4) Uani d . 1 . .
H H223 0.3474 0.6720 0.9476 0.025 Uiso calc R 1 . .
C C224 0.37193(18) 0.61113(10) 1.00497(10) 0.0227(4) Uani d . 1 . .
H H224 0.4634 0.6088 1.0004 0.027 Uiso calc R 1 . .
C C225 0.31008(19) 0.57673(10) 1.04306(10) 0.0244(4) Uani d . 1 . .
C C226 0.1750(2) 0.57987(12) 1.04768(11) 0.0305(5) Uani d . 1 . .
H H226 0.1303 0.5558 1.0728 0.037 Uiso calc R 1 . .
C C227 0.10521(19) 0.61749(11) 1.01627(10) 0.0274(4) Uani d . 1 . .
H H227 0.0134 0.6190 1.0200 0.033 Uiso calc R 1 . .
C C228 0.3873(2) 0.53776(12) 1.07865(11) 0.0337(5) Uani d . 1 . .
H H20J 0.3826 0.5632 1.1295 0.051 Uiso d R 1 . .
H H20K 0.4794 0.5404 1.0686 0.051 Uiso d R 1 . .
H H20L 0.3501 0.4843 1.0611 0.051 Uiso d R 1 . .
C C229 0.08260(17) 0.79809(10) 1.02850(9) 0.0197(4) Uani d . 1 . .
C C230 0.17595(18) 0.86123(10) 1.04769(10) 0.0224(4) Uani d . 1 . .
H H230 0.2380 0.8623 1.0161 0.027 Uiso calc R 1 . .
C C231 0.17944(19) 0.92279(11) 1.11262(10) 0.0256(4) Uani d . 1 . .
H H231 0.2442 0.9654 1.1248 0.031 Uiso calc R 1 . .
C C232 0.09016(19) 0.92330(11) 1.16006(10) 0.0262(4) Uani d . 1 . .
C C233 -0.0038(2) 0.86033(12) 1.14066(10) 0.0282(4) Uani d . 1 . .
H H233 -0.0663 0.8597 1.1722 0.034 Uiso calc R 1 . .
C C234 -0.00769(19) 0.79843(11) 1.07609(10) 0.0247(4) Uani d . 1 . .
H H234 -0.0723 0.7559 1.0641 0.030 Uiso calc R 1 . .
C C235 0.0974(2) 0.98930(13) 1.23171(11) 0.0366(5) Uani d . 1 . .
H H20M 0.0089 0.9947 1.2474 0.055 Uiso d R 1 . .
H H20N 0.1329 1.0363 1.2289 0.055 Uiso d R 1 . .
H H20O 0.1549 0.9796 1.2651 0.055 Uiso d R 1 . .
C C236 -0.07859(17) 0.67165(10) 0.91595(9) 0.0189(4) Uani d . 1 . .
C C237 -0.10360(18) 0.59358(10) 0.87334(10) 0.0221(4) Uani d . 1 . .
H H237 -0.0339 0.5626 0.8666 0.027 Uiso calc R 1 . .
C C238 -0.22833(18) 0.56068(11) 0.84085(10) 0.0231(4) Uani d . 1 . .
H H238 -0.2427 0.5075 0.8116 0.028 Uiso calc R 1 . .
C C239 -0.33384(17) 0.60460(11) 0.85051(9) 0.0217(4) Uani d . 1 . .
C C240 -0.30823(18) 0.68238(11) 0.89178(10) 0.0227(4) Uani d . 1 . .
H H240 -0.3779 0.7134 0.8982 0.027 Uiso calc R 1 . .
C C241 -0.18260(17) 0.71601(10) 0.92405(9) 0.0211(4) Uani d . 1 . .
H H241 -0.1675 0.7695 0.9518 0.025 Uiso calc R 1 . .
C C242 -0.47141(18) 0.56809(12) 0.81872(10) 0.0277(4) Uani d . 1 . .
H H20P -0.5091 0.5424 0.8461 0.042 Uiso d R 1 . .
H H20Q -0.4685 0.5308 0.7702 0.042 Uiso d R 1 . .
H H20R -0.5261 0.6074 0.8192 0.042 Uiso d R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Fe1 N12 . . 129.89(7) ?
N11 Fe1 P12 . . 108.61(6) ?
N12 Fe1 P12 . . 98.23(5) ?
N11 Fe1 P11 . . 101.15(6) ?
N12 Fe1 P11 . . 111.19(5) ?
P12 Fe1 P11 . . 106.00(2) ?
C108 P11 C115 . . 103.82(8) ?
C108 P11 C101 . . 101.42(8) ?
C115 P11 C101 . . 104.38(8) ?
C108 P11 Fe1 . . 115.61(6) ?
C115 P11 Fe1 . . 117.49(6) ?
C101 P11 Fe1 . . 112.28(6) ?
O11 N11 Fe1 . . 179.31(16) ?
C102 C101 C106 . . 117.99(16) ?
C102 C101 P11 . . 119.80(14) ?
C106 C101 P11 . . 122.21(13) ?
C101 C102 C103 . . 120.56(18) ?
C101 C102 H102 . . 119.7 ?
C103 C102 H102 . . 119.7 ?
C104 C103 C102 . . 121.55(18) ?
C104 C103 H103 . . 119.2 ?
C102 C103 H103 . . 119.2 ?
C103 C104 C105 . . 118.00(17) ?
C103 C104 C107 . . 121.88(19) ?
C105 C104 C107 . . 120.12(19) ?
C106 C105 C104 . . 121.03(18) ?
C106 C105 H105 . . 119.5 ?
C104 C105 H105 . . 119.5 ?
C105 C106 C101 . . 120.86(17) ?
C105 C106 H106 . . 119.6 ?
C101 C106 H106 . . 119.6 ?
C104 C107 H10A . . 109.5 ?
C104 C107 H10B . . 109.5 ?
H10A C107 H10B . . 109.5 ?
C104 C107 H10C . . 109.5 ?
H10A C107 H10C . . 109.5 ?
H10B C107 H10C . . 109.5 ?
C113 C108 C109 . . 118.39(17) ?
C113 C108 P11 . . 121.57(15) ?
C109 C108 P11 . . 119.68(14) ?
C110 C109 C108 . . 120.86(19) ?
C110 C109 H109 . . 119.6 ?
C108 C109 H109 . . 119.6 ?
C109 C110 C111 . . 120.8(2) ?
C109 C110 H110 . . 119.6 ?
C111 C110 H110 . . 119.6 ?
C112 C111 C110 . . 118.27(19) ?
C112 C111 C114 . . 120.4(2) ?
C110 C111 C114 . . 121.4(2) ?
C111 C112 C113 . . 121.3(2) ?
C111 C112 H112 . . 119.4 ?
C113 C112 H112 . . 119.4 ?
C112 C113 C108 . . 120.4(2) ?
C112 C113 H113 . . 119.8 ?
C108 C113 H113 . . 119.8 ?
C111 C114 H10D . . 109.5 ?
C111 C114 H10E . . 109.5 ?
H10D C114 H10E . . 109.5 ?
C111 C114 H10F . . 109.5 ?
H10D C114 H10F . . 109.5 ?
H10E C114 H10F . . 109.5 ?
C120 C115 C116 . . 118.13(16) ?
C120 C115 P11 . . 119.21(13) ?
C116 C115 P11 . . 122.66(14) ?
C117 C116 C115 . . 120.86(18) ?
C117 C116 H116 . . 119.6 ?
C115 C116 H116 . . 119.6 ?
C116 C117 C118 . . 121.21(18) ?
C116 C117 H117 . . 119.4 ?
C118 C117 H117 . . 119.4 ?
C119 C118 C117 . . 117.77(17) ?
C119 C118 C121 . . 120.96(18) ?
C117 C118 C121 . . 121.28(18) ?
C120 C119 C118 . . 121.14(18) ?
C120 C119 H119 . . 119.4 ?
C118 C119 H119 . . 119.4 ?
C119 C120 C115 . . 120.88(17) ?
C119 C120 H120 . . 119.6 ?
C115 C120 H120 . . 119.6 ?
C118 C121 H10G . . 109.5 ?
C118 C121 H10H . . 109.5 ?
H10G C121 H10H . . 109.5 ?
C118 C121 H10I . . 109.5 ?
H10G C121 H10I . . 109.5 ?
H10H C121 H10I . . 109.5 ?
C129 P12 C136 . . 105.07(8) ?
C129 P12 C122 . . 103.58(8) ?
C136 P12 C122 . . 101.37(8) ?
C129 P12 Fe1 . . 115.06(6) ?
C136 P12 Fe1 . . 118.82(6) ?
C122 P12 Fe1 . . 111.08(6) ?
O12 N12 Fe1 . . 175.05(15) ?
C123 C122 C127 . . 118.20(17) ?
C123 C122 P12 . . 118.11(14) ?
C127 C122 P12 . . 123.62(14) ?
C124 C123 C122 . . 120.77(18) ?
C124 C123 H123 . . 119.6 ?
C122 C123 H123 . . 119.6 ?
C123 C124 C125 . . 121.02(19) ?
C123 C124 H124 . . 119.5 ?
C125 C124 H124 . . 119.5 ?
C126 C125 C124 . . 117.95(18) ?
C126 C125 C128 . . 120.5(2) ?
C124 C125 C128 . . 121.6(2) ?
C127 C126 C125 . . 121.20(18) ?
C127 C126 H126 . . 119.4 ?
C125 C126 H126 . . 119.4 ?
C126 C127 C122 . . 120.83(18) ?
C126 C127 H127 . . 119.6 ?
C122 C127 H127 . . 119.6 ?
C125 C128 H10J . . 109.5 ?
C125 C128 H10K . . 109.5 ?
H10J C128 H10K . . 109.5 ?
C125 C128 H10L . . 109.5 ?
H10J C128 H10L . . 109.5 ?
H10K C128 H10L . . 109.5 ?
C134 C129 C130 . . 118.29(16) ?
C134 C129 P12 . . 121.71(14) ?
C130 C129 P12 . . 119.61(13) ?
C131 C130 C129 . . 120.95(17) ?
C131 C130 H130 . . 119.5 ?
C129 C130 H130 . . 119.5 ?
C130 C131 C132 . . 121.04(17) ?
C130 C131 H131 . . 119.5 ?
C132 C131 H131 . . 119.5 ?
C133 C132 C131 . . 117.70(17) ?
C133 C132 C135 . . 120.95(17) ?
C131 C132 C135 . . 121.34(18) ?
C134 C133 C132 . . 121.49(17) ?
C134 C133 H133 . . 119.3 ?
C132 C133 H133 . . 119.3 ?
C133 C134 C129 . . 120.52(17) ?
C133 C134 H134 . . 119.7 ?
C129 C134 H134 . . 119.7 ?
C132 C135 H10M . . 109.5 ?
C132 C135 H10N . . 109.5 ?
H10M C135 H10N . . 109.5 ?
C132 C135 H10O . . 109.5 ?
H10M C135 H10O . . 109.5 ?
H10N C135 H10O . . 109.5 ?
C141 C136 C137 . . 118.48(16) ?
C141 C136 P12 . . 120.68(13) ?
C137 C136 P12 . . 120.79(14) ?
C138 C137 C136 . . 120.50(18) ?
C138 C137 H137 . . 119.7 ?
C136 C137 H137 . . 119.7 ?
C137 C138 C139 . . 121.40(18) ?
C137 C138 H138 . . 119.3 ?
C139 C138 H138 . . 119.3 ?
C140 C139 C138 . . 118.09(17) ?
C140 C139 C142 . . 121.17(19) ?
C138 C139 C142 . . 120.72(18) ?
C139 C140 C141 . . 120.80(18) ?
C139 C140 H140 . . 119.6 ?
C141 C140 H140 . . 119.6 ?
C136 C141 C140 . . 120.72(17) ?
C136 C141 H141 . . 119.6 ?
C140 C141 H141 . . 119.6 ?
C139 C142 H10P . . 109.5 ?
C139 C142 H10Q . . 109.5 ?
H10P C142 H10Q . . 109.5 ?
C139 C142 H10R . . 109.5 ?
H10P C142 H10R . . 109.5 ?
H10Q C142 H10R . . 109.5 ?
N21 Fe2 N22 . . 124.29(8) ?
N21 Fe2 P22 . . 104.14(6) ?
N22 Fe2 P22 . . 108.24(6) ?
N21 Fe2 P21 . . 104.17(6) ?
N22 Fe2 P21 . . 108.98(6) ?
P22 Fe2 P21 . . 105.57(2) ?
C208 P21 C201 . . 102.89(8) ?
C208 P21 C215 . . 106.11(8) ?
C201 P21 C215 . . 105.07(8) ?
C208 P21 Fe2 . . 112.38(6) ?
C201 P21 Fe2 . . 123.08(6) ?
C215 P21 Fe2 . . 106.05(6) ?
O21 N21 Fe2 . . 179.10(16) ?
C206 C201 C202 . . 118.24(17) ?
C206 C201 P21 . . 123.77(14) ?
C202 C201 P21 . . 117.86(14) ?
C203 C202 C201 . . 120.95(18) ?
C203 C202 H202 . . 119.5 ?
C201 C202 H202 . . 119.5 ?
C202 C203 C204 . . 120.81(18) ?
C202 C203 H203 . . 119.6 ?
C204 C203 H203 . . 119.6 ?
C205 C204 C203 . . 118.35(18) ?
C205 C204 C207 . . 121.6(2) ?
C203 C204 C207 . . 120.06(19) ?
C204 C205 C206 . . 121.15(19) ?
C204 C205 H205 . . 119.4 ?
C206 C205 H205 . . 119.4 ?
C205 C206 C201 . . 120.49(18) ?
C205 C206 H206 . . 119.8 ?
C201 C206 H206 . . 119.8 ?
C204 C207 H2OA . . 109.5 ?
C204 C207 H20B . . 109.5 ?
H2OA C207 H20B . . 109.5 ?
C204 C207 H20C . . 109.5 ?
H2OA C207 H20C . . 109.5 ?
H20B C207 H20C . . 109.5 ?
C213 C208 C209 . . 118.54(16) ?
C213 C208 P21 . . 124.11(14) ?
C209 C208 P21 . . 117.32(14) ?
C210 C209 C208 . . 120.63(18) ?
C210 C209 H209 . . 119.7 ?
C208 C209 H209 . . 119.7 ?
C209 C210 C211 . . 121.13(18) ?
C209 C210 H210 . . 119.4 ?
C211 C210 H210 . . 119.4 ?
C210 C211 C212 . . 118.17(17) ?
C210 C211 C214 . . 120.45(18) ?
C212 C211 C214 . . 121.38(18) ?
C213 C212 C211 . . 120.82(18) ?
C213 C212 H212 . . 119.6 ?
C211 C212 H212 . . 119.6 ?
C208 C213 C212 . . 120.70(17) ?
C208 C213 H213 . . 119.7 ?
C212 C213 H213 . . 119.7 ?
C211 C214 H20D . . 109.5 ?
C211 C214 H20E . . 109.5 ?
H20D C214 H20E . . 109.5 ?
C211 C214 H20F . . 109.5 ?
H20D C214 H20F . . 109.5 ?
H20E C214 H20F . . 109.5 ?
C216 C215 C220 . . 118.19(17) ?
C216 C215 P21 . . 124.84(14) ?
C220 C215 P21 . . 116.40(14) ?
C215 C216 C217 . . 120.13(19) ?
C215 C216 H216 . . 119.9 ?
C217 C216 H216 . . 119.9 ?
C218 C217 C216 . . 121.34(19) ?
C218 C217 H217 . . 119.3 ?
C216 C217 H217 . . 119.3 ?
C217 C218 C219 . . 118.31(18) ?
C217 C218 C221 . . 122.0(2) ?
C219 C218 C221 . . 119.7(2) ?
C220 C219 C218 . . 120.81(19) ?
C220 C219 H219 . . 119.6 ?
C218 C219 H219 . . 119.6 ?
C219 C220 C215 . . 121.18(18) ?
C219 C220 H220 . . 119.4 ?
C215 C220 H220 . . 119.4 ?
C218 C221 H20G . . 109.5 ?
C218 C221 H20H . . 109.5 ?
H20G C221 H20H . . 109.5 ?
C218 C221 H20I . . 109.5 ?
H20G C221 H20I . . 109.5 ?
H20H C221 H20I . . 109.5 ?
C236 P22 C229 . . 105.45(8) ?
C236 P22 C222 . . 105.88(8) ?
C229 P22 C222 . . 99.71(8) ?
C236 P22 Fe2 . . 113.70(6) ?
C229 P22 Fe2 . . 120.17(6) ?
C222 P22 Fe2 . . 110.27(6) ?
O22 N22 Fe2 . . 173.84(15) ?
C223 C222 C227 . . 118.43(17) ?
C223 C222 P22 . . 117.38(13) ?
C227 C222 P22 . . 123.83(14) ?
C224 C223 C222 . . 120.75(17) ?
C224 C223 H223 . . 119.6 ?
C222 C223 H223 . . 119.6 ?
C223 C224 C225 . . 121.15(17) ?
C223 C224 H224 . . 119.4 ?
C225 C224 H224 . . 119.4 ?
C224 C225 C226 . . 118.11(17) ?
C224 C225 C228 . . 120.54(18) ?
C226 C225 C228 . . 121.34(18) ?
C227 C226 C225 . . 121.02(18) ?
C227 C226 H226 . . 119.5 ?
C225 C226 H226 . . 119.5 ?
C226 C227 C222 . . 120.50(18) ?
C226 C227 H227 . . 119.7 ?
C222 C227 H227 . . 119.7 ?
C225 C228 H20J . . 109.5 ?
C225 C228 H20K . . 109.5 ?
H20J C228 H20K . . 109.5 ?
C225 C228 H20L . . 109.5 ?
H20J C228 H20L . . 109.5 ?
H20K C228 H20L . . 109.5 ?
C230 C229 C234 . . 118.28(17) ?
C230 C229 P22 . . 119.14(14) ?
C234 C229 P22 . . 122.39(14) ?
C231 C230 C229 . . 120.67(18) ?
C231 C230 H230 . . 119.7 ?
C229 C230 H230 . . 119.7 ?
C232 C231 C230 . . 121.23(18) ?
C232 C231 H231 . . 119.4 ?
C230 C231 H231 . . 119.4 ?
C231 C232 C233 . . 118.07(18) ?
C231 C232 C235 . . 121.01(19) ?
C233 C232 C235 . . 120.89(18) ?
C234 C233 C232 . . 121.15(18) ?
C234 C233 H233 . . 119.4 ?
C232 C233 H233 . . 119.4 ?
C233 C234 C229 . . 120.60(18) ?
C233 C234 H234 . . 119.7 ?
C229 C234 H234 . . 119.7 ?
C232 C235 H20M . . 109.5 ?
C232 C235 H20N . . 109.5 ?
H20M C235 H20N . . 109.5 ?
C232 C235 H20O . . 109.5 ?
H20M C235 H20O . . 109.5 ?
H20N C235 H20O . . 109.5 ?
C237 C236 C241 . . 118.21(16) ?
C237 C236 P22 . . 119.27(13) ?
C241 C236 P22 . . 121.57(14) ?
C238 C237 C236 . . 121.00(17) ?
C238 C237 H237 . . 119.5 ?
C236 C237 H237 . . 119.5 ?
C237 C238 C239 . . 120.98(17) ?
C237 C238 H238 . . 119.5 ?
C239 C238 H238 . . 119.5 ?
C240 C239 C238 . . 117.90(17) ?
C240 C239 C242 . . 121.04(17) ?
C238 C239 C242 . . 121.04(17) ?
C239 C240 C241 . . 121.39(17) ?
C239 C240 H240 . . 119.3 ?
C241 C240 H240 . . 119.3 ?
C240 C241 C236 . . 120.48(17) ?
C240 C241 H241 . . 119.8 ?
C236 C241 H241 . . 119.8 ?
C239 C242 H20P . . 109.5 ?
C239 C242 H20Q . . 109.5 ?
H20P C242 H20Q . . 109.5 ?
C239 C242 H20R . . 109.5 ?
H20P C242 H20R . . 109.5 ?
H20Q C242 H20R . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N11 . 1.6555(16) ?
Fe1 N12 . 1.6590(16) ?
Fe1 P12 . 2.2407(6) ?
Fe1 P11 . 2.2600(6) ?
P11 C108 . 1.8266(18) ?
P11 C115 . 1.8288(18) ?
P11 C101 . 1.8352(18) ?
N11 O11 . 1.191(2) ?
C101 C102 . 1.389(3) ?
C101 C106 . 1.397(3) ?
C102 C103 . 1.390(3) ?
C102 H102 . 0.9500 ?
C103 C104 . 1.379(3) ?
C103 H103 . 0.9500 ?
C104 C105 . 1.389(3) ?
C104 C107 . 1.511(3) ?
C105 C106 . 1.385(3) ?
C105 H105 . 0.9500 ?
C106 H106 . 0.9500 ?
C107 H10A . 0.9800 ?
C107 H10B . 0.9798 ?
C107 H10C . 0.9801 ?
C108 C113 . 1.393(3) ?
C108 C109 . 1.394(3) ?
C109 C110 . 1.385(3) ?
C109 H109 . 0.9500 ?
C110 C111 . 1.390(3) ?
C110 H110 . 0.9500 ?
C111 C112 . 1.387(3) ?
C111 C114 . 1.510(3) ?
C112 C113 . 1.388(3) ?
C112 H112 . 0.9500 ?
C113 H113 . 0.9500 ?
C114 H10D . 0.9800 ?
C114 H10E . 0.9800 ?
C114 H10F . 0.9798 ?
C115 C120 . 1.390(3) ?
C115 C116 . 1.393(3) ?
C116 C117 . 1.377(3) ?
C116 H116 . 0.9500 ?
C117 C118 . 1.397(3) ?
C117 H117 . 0.9500 ?
C118 C119 . 1.387(3) ?
C118 C121 . 1.507(3) ?
C119 C120 . 1.385(3) ?
C119 H119 . 0.9500 ?
C120 H120 . 0.9500 ?
C121 H10G . 0.9800 ?
C121 H10H . 0.9799 ?
C121 H10I . 0.9800 ?
P12 C129 . 1.8237(18) ?
P12 C136 . 1.8298(18) ?
P12 C122 . 1.8361(18) ?
N12 O12 . 1.195(2) ?
C122 C123 . 1.392(3) ?
C122 C127 . 1.393(3) ?
C123 C124 . 1.390(3) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.392(3) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.391(3) ?
C125 C128 . 1.508(3) ?
C126 C127 . 1.384(3) ?
C126 H126 . 0.9500 ?
C127 H127 . 0.9500 ?
C128 H10J . 0.9801 ?
C128 H10K . 0.9799 ?
C128 H10L . 0.9800 ?
C129 C134 . 1.393(2) ?
C129 C130 . 1.394(2) ?
C130 C131 . 1.385(3) ?
C130 H130 . 0.9500 ?
C131 C132 . 1.396(3) ?
C131 H131 . 0.9500 ?
C132 C133 . 1.392(3) ?
C132 C135 . 1.509(3) ?
C133 C134 . 1.387(3) ?
C133 H133 . 0.9500 ?
C134 H134 . 0.9500 ?
C135 H10M . 0.9800 ?
C135 H10N . 0.9800 ?
C135 H10O . 0.9798 ?
C136 C141 . 1.388(3) ?
C136 C137 . 1.396(3) ?
C137 C138 . 1.379(3) ?
C137 H137 . 0.9500 ?
C138 C139 . 1.394(3) ?
C138 H138 . 0.9500 ?
C139 C140 . 1.388(3) ?
C139 C142 . 1.516(3) ?
C140 C141 . 1.393(3) ?
C140 H140 . 0.9500 ?
C141 H141 . 0.9500 ?
C142 H10P . 0.9800 ?
C142 H10Q . 0.9800 ?
C142 H10R . 0.9800 ?
Fe2 N21 . 1.6519(16) ?
Fe2 N22 . 1.6529(16) ?
Fe2 P22 . 2.2451(6) ?
Fe2 P21 . 2.2574(6) ?
P21 C208 . 1.8232(18) ?
P21 C201 . 1.8242(18) ?
P21 C215 . 1.8259(18) ?
N21 O21 . 1.190(2) ?
C201 C206 . 1.394(3) ?
C201 C202 . 1.395(3) ?
C202 C203 . 1.385(3) ?
C202 H202 . 0.9500 ?
C203 C204 . 1.390(3) ?
C203 H203 . 0.9500 ?
C204 C205 . 1.388(3) ?
C204 C207 . 1.511(3) ?
C205 C206 . 1.389(3) ?
C205 H205 . 0.9500 ?
C206 H206 . 0.9500 ?
C207 H2OA . 0.9799 ?
C207 H20B . 0.9800 ?
C207 H20C . 0.9800 ?
C208 C213 . 1.386(3) ?
C208 C209 . 1.397(3) ?
C209 C210 . 1.385(3) ?
C209 H209 . 0.9500 ?
C210 C211 . 1.390(3) ?
C210 H210 . 0.9500 ?
C211 C212 . 1.396(3) ?
C211 C214 . 1.510(3) ?
C212 C213 . 1.392(3) ?
C212 H212 . 0.9500 ?
C213 H213 . 0.9500 ?
C214 H20D . 0.9798 ?
C214 H20E . 0.9801 ?
C214 H20F . 0.9800 ?
C215 C216 . 1.385(3) ?
C215 C220 . 1.402(3) ?
C216 C217 . 1.398(3) ?
C216 H216 . 0.9500 ?
C217 C218 . 1.384(3) ?
C217 H217 . 0.9500 ?
C218 C219 . 1.389(3) ?
C218 C221 . 1.514(3) ?
C219 C220 . 1.376(3) ?
C219 H219 . 0.9500 ?
C220 H220 . 0.9500 ?
C221 H20G . 0.9801 ?
C221 H20H . 0.9800 ?
C221 H20I . 0.9802 ?
P22 C236 . 1.8174(18) ?
P22 C229 . 1.8323(18) ?
P22 C222 . 1.8323(18) ?
N22 O22 . 1.187(2) ?
C222 C223 . 1.392(3) ?
C222 C227 . 1.394(3) ?
C223 C224 . 1.383(3) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.385(3) ?
C224 H224 . 0.9500 ?
C225 C226 . 1.397(3) ?
C225 C228 . 1.504(3) ?
C226 C227 . 1.384(3) ?
C226 H226 . 0.9500 ?
C227 H227 . 0.9500 ?
C228 H20J . 0.9801 ?
C228 H20K . 0.9800 ?
C228 H20L . 0.9800 ?
C229 C230 . 1.390(3) ?
C229 C234 . 1.398(3) ?
C230 C231 . 1.389(3) ?
C230 H230 . 0.9500 ?
C231 C232 . 1.388(3) ?
C231 H231 . 0.9500 ?
C232 C233 . 1.391(3) ?
C232 C235 . 1.513(3) ?
C233 C234 . 1.386(3) ?
C233 H233 . 0.9500 ?
C234 H234 . 0.9500 ?
C235 H20M . 0.9800 ?
C235 H20N . 0.9800 ?
C235 H20O . 0.9799 ?
C236 C237 . 1.396(3) ?
C236 C241 . 1.398(2) ?
C237 C238 . 1.383(3) ?
C237 H237 . 0.9500 ?
C238 C239 . 1.403(3) ?
C238 H238 . 0.9500 ?
C239 C240 . 1.387(3) ?
C239 C242 . 1.507(3) ?
C240 C241 . 1.393(3) ?
C240 H240 . 0.9500 ?
C241 H241 . 0.9500 ?
C242 H20P . 0.9800 ?
C242 H20Q . 0.9800 ?
C242 H20R . 0.9799 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N11 Fe1 P11 C108 . . . . -61.00(9) ?
N12 Fe1 P11 C108 . . . . 157.97(9) ?
P12 Fe1 P11 C108 . . . . 52.26(7) ?
N11 Fe1 P11 C115 . . . . 175.76(8) ?
N12 Fe1 P11 C115 . . . . 34.73(9) ?
P12 Fe1 P11 C115 . . . . -70.98(7) ?
N11 Fe1 P11 C101 . . . . 54.71(8) ?
N12 Fe1 P11 C101 . . . . -86.32(8) ?
P12 Fe1 P11 C101 . . . . 167.97(6) ?
N12 Fe1 N11 O11 . . . . 130(19) ?
P12 Fe1 N11 O11 . . . . -112(19) ?
C108 P11 C101 C102 . . . . 136.85(15) ?
C115 P11 C101 C102 . . . . -115.49(15) ?
Fe1 P11 C101 C102 . . . . 12.83(16) ?
C108 P11 C101 C106 . . . . -42.70(16) ?
C115 P11 C101 C106 . . . . 64.96(16) ?
Fe1 P11 C101 C106 . . . . -166.71(13) ?
C106 C101 C102 C103 . . . . 0.5(3) ?
P11 C101 C102 C103 . . . . -179.03(15) ?
C101 C102 C103 C104 . . . . -0.9(3) ?
C102 C103 C104 C105 . . . . 0.1(3) ?
C102 C103 C104 C107 . . . . 179.78(18) ?
C103 C104 C105 C106 . . . . 0.9(3) ?
C107 C104 C105 C106 . . . . -178.73(18) ?
C104 C105 C106 C101 . . . . -1.3(3) ?
C102 C101 C106 C105 . . . . 0.5(3) ?
P11 C101 C106 C105 . . . . -179.94(14) ?
C115 P11 C108 C113 . . . . 33.99(17) ?
C101 P11 C108 C113 . . . . 142.08(15) ?
Fe1 P11 C108 C113 . . . . -96.19(15) ?
C115 P11 C108 C109 . . . . -152.98(14) ?
C101 P11 C108 C109 . . . . -44.89(16) ?
Fe1 P11 C108 C109 . . . . 76.84(15) ?
C113 C108 C109 C110 . . . . -0.4(3) ?
P11 C108 C109 C110 . . . . -173.66(15) ?
C108 C109 C110 C111 . . . . -0.2(3) ?
C109 C110 C111 C112 . . . . 0.8(3) ?
C109 C110 C111 C114 . . . . -179.0(2) ?
C110 C111 C112 C113 . . . . -0.7(3) ?
C114 C111 C112 C113 . . . . 179.0(2) ?
C111 C112 C113 C108 . . . . 0.1(3) ?
C109 C108 C113 C112 . . . . 0.5(3) ?
P11 C108 C113 C112 . . . . 173.58(15) ?
C108 P11 C115 C120 . . . . -132.53(14) ?
C101 P11 C115 C120 . . . . 121.59(15) ?
Fe1 P11 C115 C120 . . . . -3.49(16) ?
C108 P11 C115 C116 . . . . 46.96(17) ?
C101 P11 C115 C116 . . . . -58.92(17) ?
Fe1 P11 C115 C116 . . . . 176.00(13) ?
C120 C115 C116 C117 . . . . -0.4(3) ?
P11 C115 C116 C117 . . . . -179.90(15) ?
C115 C116 C117 C118 . . . . 1.5(3) ?
C116 C117 C118 C119 . . . . -1.4(3) ?
C116 C117 C118 C121 . . . . 178.78(19) ?
C117 C118 C119 C120 . . . . 0.3(3) ?
C121 C118 C119 C120 . . . . -179.88(18) ?
C118 C119 C120 C115 . . . . 0.8(3) ?
C116 C115 C120 C119 . . . . -0.7(3) ?
P11 C115 C120 C119 . . . . 178.82(14) ?
N11 Fe1 P12 C129 . . . . 163.18(8) ?
N12 Fe1 P12 C129 . . . . -59.73(8) ?
P11 Fe1 P12 C129 . . . . 55.19(7) ?
N11 Fe1 P12 C136 . . . . 37.38(9) ?
N12 Fe1 P12 C136 . . . . 174.47(8) ?
P11 Fe1 P12 C136 . . . . -70.61(7) ?
N11 Fe1 P12 C122 . . . . -79.57(9) ?
N12 Fe1 P12 C122 . . . . 57.52(8) ?
P11 Fe1 P12 C122 . . . . 172.44(6) ?
N11 Fe1 N12 O12 . . . . 97.0(16) ?
P12 Fe1 N12 O12 . . . . -25.7(16) ?
P11 Fe1 N12 O12 . . . . -136.5(16) ?
C129 P12 C122 C123 . . . . 166.66(15) ?
C136 P12 C122 C123 . . . . -84.59(16) ?
Fe1 P12 C122 C123 . . . . 42.60(16) ?
C129 P12 C122 C127 . . . . -16.60(17) ?
C136 P12 C122 C127 . . . . 92.15(16) ?
Fe1 P12 C122 C127 . . . . -140.65(14) ?
C127 C122 C123 C124 . . . . -1.4(3) ?
P12 C122 C123 C124 . . . . 175.54(16) ?
C122 C123 C124 C125 . . . . 1.6(3) ?
C123 C124 C125 C126 . . . . -0.3(3) ?
C123 C124 C125 C128 . . . . -179.0(2) ?
C124 C125 C126 C127 . . . . -1.3(3) ?
C128 C125 C126 C127 . . . . 177.5(2) ?
C125 C126 C127 C122 . . . . 1.5(3) ?
C123 C122 C127 C126 . . . . -0.2(3) ?
P12 C122 C127 C126 . . . . -176.92(14) ?
C136 P12 C129 C134 . . . . 27.42(17) ?
C122 P12 C129 C134 . . . . 133.38(15) ?
Fe1 P12 C129 C134 . . . . -105.20(14) ?
C136 P12 C129 C130 . . . . -159.89(14) ?
C122 P12 C129 C130 . . . . -53.92(16) ?
Fe1 P12 C129 C130 . . . . 67.50(15) ?
C134 C129 C130 C131 . . . . -0.5(3) ?
P12 C129 C130 C131 . . . . -173.45(14) ?
C129 C130 C131 C132 . . . . 0.8(3) ?
C130 C131 C132 C133 . . . . -0.7(3) ?
C130 C131 C132 C135 . . . . 178.10(19) ?
C131 C132 C133 C134 . . . . 0.2(3) ?
C135 C132 C133 C134 . . . . -178.60(19) ?
C132 C133 C134 C129 . . . . 0.1(3) ?
C130 C129 C134 C133 . . . . 0.0(3) ?
P12 C129 C134 C133 . . . . 172.80(14) ?
C129 P12 C136 C141 . . . . -128.97(15) ?
C122 P12 C136 C141 . . . . 123.45(15) ?
Fe1 P12 C136 C141 . . . . 1.49(17) ?
C129 P12 C136 C137 . . . . 53.68(16) ?
C122 P12 C136 C137 . . . . -53.91(16) ?
Fe1 P12 C136 C137 . . . . -175.87(12) ?
C141 C136 C137 C138 . . . . 0.0(3) ?
P12 C136 C137 C138 . . . . 177.39(14) ?
C136 C137 C138 C139 . . . . -0.1(3) ?
C137 C138 C139 C140 . . . . 0.4(3) ?
C137 C138 C139 C142 . . . . -177.94(18) ?
C138 C139 C140 C141 . . . . -0.5(3) ?
C142 C139 C140 C141 . . . . 177.75(18) ?
C137 C136 C141 C140 . . . . -0.2(3) ?
P12 C136 C141 C140 . . . . -177.58(14) ?
C139 C140 C141 C136 . . . . 0.4(3) ?
N21 Fe2 P21 C208 . . . . 6.36(8) ?
N22 Fe2 P21 C208 . . . . 140.90(8) ?
P22 Fe2 P21 C208 . . . . -103.03(6) ?
N21 Fe2 P21 C201 . . . . 130.16(9) ?
N22 Fe2 P21 C201 . . . . -95.31(9) ?
P22 Fe2 P21 C201 . . . . 20.77(7) ?
N21 Fe2 P21 C215 . . . . -109.16(8) ?
N22 Fe2 P21 C215 . . . . 25.38(8) ?
P22 Fe2 P21 C215 . . . . 141.45(6) ?
N22 Fe2 N21 O21 . . . . -53(11) ?
P22 Fe2 N21 O21 . . . . -18E1(10) ?
P21 Fe2 N21 O21 . . . . 72(11) ?
C208 P21 C201 C206 . . . . -5.77(17) ?
C215 P21 C201 C206 . . . . 105.11(16) ?
Fe2 P21 C201 C206 . . . . -133.75(14) ?
C208 P21 C201 C202 . . . . 170.03(14) ?
C215 P21 C201 C202 . . . . -79.08(15) ?
Fe2 P21 C201 C202 . . . . 42.06(16) ?
C206 C201 C202 C203 . . . . -0.1(3) ?
P21 C201 C202 C203 . . . . -176.12(14) ?
C201 C202 C203 C204 . . . . -0.3(3) ?
C202 C203 C204 C205 . . . . 0.5(3) ?
C202 C203 C204 C207 . . . . -179.12(18) ?
C203 C204 C205 C206 . . . . -0.3(3) ?
C207 C204 C205 C206 . . . . 179.30(19) ?
C204 C205 C206 C201 . . . . -0.1(3) ?
C202 C201 C206 C205 . . . . 0.3(3) ?
P21 C201 C206 C205 . . . . 176.06(15) ?
C201 P21 C208 C213 . . . . 90.85(16) ?
C215 P21 C208 C213 . . . . -19.25(18) ?
Fe2 P21 C208 C213 . . . . -134.73(14) ?
C201 P21 C208 C209 . . . . -87.29(15) ?
C215 P21 C208 C209 . . . . 162.61(14) ?
Fe2 P21 C208 C209 . . . . 47.13(15) ?
C213 C208 C209 C210 . . . . 0.3(3) ?
P21 C208 C209 C210 . . . . 178.59(14) ?
C208 C209 C210 C211 . . . . 0.5(3) ?
C209 C210 C211 C212 . . . . -0.8(3) ?
C209 C210 C211 C214 . . . . 179.14(19) ?
C210 C211 C212 C213 . . . . 0.3(3) ?
C214 C211 C212 C213 . . . . -179.66(19) ?
C209 C208 C213 C212 . . . . -0.9(3) ?
P21 C208 C213 C212 . . . . -178.98(14) ?
C211 C212 C213 C208 . . . . 0.6(3) ?
C208 P21 C215 C216 . . . . 123.32(16) ?
C201 P21 C215 C216 . . . . 14.76(18) ?
Fe2 P21 C215 C216 . . . . -116.98(16) ?
C208 P21 C215 C220 . . . . -65.58(16) ?
C201 P21 C215 C220 . . . . -174.14(14) ?
Fe2 P21 C215 C220 . . . . 54.13(15) ?
C220 C215 C216 C217 . . . . -0.8(3) ?
P21 C215 C216 C217 . . . . 170.19(15) ?
C215 C216 C217 C218 . . . . 1.5(3) ?
C216 C217 C218 C219 . . . . -0.4(3) ?
C216 C217 C218 C221 . . . . 178.2(2) ?
C217 C218 C219 C220 . . . . -1.3(3) ?
C221 C218 C219 C220 . . . . 179.96(19) ?
C218 C219 C220 C215 . . . . 2.1(3) ?
C216 C215 C220 C219 . . . . -1.0(3) ?
P21 C215 C220 C219 . . . . -172.70(15) ?
N21 Fe2 P22 C236 . . . . -59.05(8) ?
N22 Fe2 P22 C236 . . . . 166.94(8) ?
P21 Fe2 P22 C236 . . . . 50.36(7) ?
N21 Fe2 P22 C229 . . . . 174.68(8) ?
N22 Fe2 P22 C229 . . . . 40.67(9) ?
P21 Fe2 P22 C229 . . . . -75.91(7) ?
N21 Fe2 P22 C222 . . . . 59.68(8) ?
N22 Fe2 P22 C222 . . . . -74.34(9) ?
P21 Fe2 P22 C222 . . . . 169.09(6) ?
N21 Fe2 N22 O22 . . . . -21.2(15) ?
P22 Fe2 N22 O22 . . . . 101.2(15) ?
P21 Fe2 N22 O22 . . . . -144.4(15) ?
C236 P22 C222 C223 . . . . 149.46(14) ?
C229 P22 C222 C223 . . . . -101.29(15) ?
Fe2 P22 C222 C223 . . . . 26.06(15) ?
C236 P22 C222 C227 . . . . -37.58(18) ?
C229 P22 C222 C227 . . . . 71.67(17) ?
Fe2 P22 C222 C227 . . . . -160.98(15) ?
C227 C222 C223 C224 . . . . -1.2(3) ?
P22 C222 C223 C224 . . . . 172.13(14) ?
C222 C223 C224 C225 . . . . 0.0(3) ?
C223 C224 C225 C226 . . . . 1.2(3) ?
C223 C224 C225 C228 . . . . -178.34(18) ?
C224 C225 C226 C227 . . . . -1.2(3) ?
C228 C225 C226 C227 . . . . 178.35(19) ?
C225 C226 C227 C222 . . . . 0.0(3) ?
C223 C222 C227 C226 . . . . 1.2(3) ?
P22 C222 C227 C226 . . . . -171.66(16) ?
C236 P22 C229 C230 . . . . -149.74(14) ?
C222 P22 C229 C230 . . . . 100.68(15) ?
Fe2 P22 C229 C230 . . . . -19.72(17) ?
C236 P22 C229 C234 . . . . 35.53(17) ?
C222 P22 C229 C234 . . . . -74.06(16) ?
Fe2 P22 C229 C234 . . . . 165.54(13) ?
C234 C229 C230 C231 . . . . 0.3(3) ?
P22 C229 C230 C231 . . . . -174.69(14) ?
C229 C230 C231 C232 . . . . -0.2(3) ?
C230 C231 C232 C233 . . . . -0.3(3) ?
C230 C231 C232 C235 . . . . 177.86(18) ?
C231 C232 C233 C234 . . . . 0.6(3) ?
C235 C232 C233 C234 . . . . -177.55(18) ?
C232 C233 C234 C229 . . . . -0.5(3) ?
C230 C229 C234 C233 . . . . 0.0(3) ?
P22 C229 C234 C233 . . . . 174.83(14) ?
C229 P22 C236 C237 . . . . -153.01(14) ?
C222 P22 C236 C237 . . . . -47.90(16) ?
Fe2 P22 C236 C237 . . . . 73.31(15) ?
C229 P22 C236 C241 . . . . 38.41(16) ?
C222 P22 C236 C241 . . . . 143.52(15) ?
Fe2 P22 C236 C241 . . . . -95.27(14) ?
C241 C236 C237 C238 . . . . -1.0(3) ?
P22 C236 C237 C238 . . . . -169.96(14) ?
C236 C237 C238 C239 . . . . -0.9(3) ?
C237 C238 C239 C240 . . . . 2.1(3) ?
C237 C238 C239 C242 . . . . -176.25(17) ?
C238 C239 C240 C241 . . . . -1.4(3) ?
C242 C239 C240 C241 . . . . 176.92(16) ?
C239 C240 C241 C236 . . . . -0.5(3) ?
C237 C236 C241 C240 . . . . 1.7(3) ?
P22 C236 C241 C240 . . . . 170.36(13) ?
