#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316768.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_4316768
loop_
_publ_author_name
'Jinzhu Chen'
'David J. Szalda'
'Etsuko Fujita'
'Carol Creutz'
_publ_section_title
;
 Iron(II) and Ruthenium(II) Complexes Containing P, N, and H Ligands:
 Structure, Spectroscopy, Electrochemistry, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9380
_journal_page_last               9391
_journal_paper_doi               10.1021/ic101077t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C29 H54 F3 Fe N2 O12 P3 S'
_chemical_formula_weight         860.56
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.1370(10)
_cell_angle_beta                 102.1190(10)
_cell_angle_gamma                97.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8432(3)
_cell_length_b                   13.7150(4)
_cell_length_c                   14.8964(4)
_cell_measurement_reflns_used    7791
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.66
_cell_volume                     2118.97(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25710
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
      SADABS Version 2007/2 (Sheldrick, Bruker AXS Inc.) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0604
_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)+(0.0978P)²+1.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                6436
_reflns_number_total             9963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101077t_si_004_3.cif
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316768
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45177(4) 0.70891(3) 0.19190(3) 0.04693(15) Uani 1 1 d . . .
H1 H 0.544(4) 0.638(3) 0.192(3) 0.081(4) Uiso 1 1 d . . .
P2 P 0.50276(9) 0.73235(7) 0.34124(6) 0.0582(2) Uani 1 1 d . . .
O211 O 0.3820(3) 0.7217(3) 0.38757(19) 0.0861(9) Uani 1 1 d . . .
C211 C 0.3722(7) 0.6934(6) 0.4729(4) 0.135(2) Uani 1 1 d . . .
H21A H 0.4443 0.7301 0.5206 0.287(10) Uiso 1 1 calc R . .
H21B H 0.3776 0.6231 0.4700 0.287(10) Uiso 1 1 calc R . .
C212 C 0.2569(8) 0.7101(6) 0.4989(5) 0.146(3) Uani 1 1 d . . .
H21C H 0.2274 0.7654 0.4722 0.287(10) Uiso 1 1 calc R . .
H21D H 0.2725 0.7247 0.5654 0.287(10) Uiso 1 1 calc R . .
H21E H 0.1930 0.6515 0.4766 0.287(10) Uiso 1 1 calc R . .
O221 O 0.5756(3) 0.8409(2) 0.39021(19) 0.0845(8) Uani 1 1 d . . .
C221 C 0.6476(8) 0.8673(5) 0.4835(4) 0.150(3) Uani 1 1 d . . .
H22A H 0.5945 0.8458 0.5247 0.287(10) Uiso 1 1 calc R . .
H22B H 0.7199 0.8321 0.4915 0.287(10) Uiso 1 1 calc R . .
C222 C 0.6932(9) 0.9707(6) 0.5096(6) 0.178(4) Uani 1 1 d . . .
H22C H 0.6639 1.0046 0.4586 0.287(10) Uiso 1 1 calc R . .
H22D H 0.7850 0.9823 0.5259 0.287(10) Uiso 1 1 calc R . .
H22E H 0.6616 0.9955 0.5621 0.287(10) Uiso 1 1 calc R . .
O231 O 0.5831(3) 0.6603(2) 0.3969(2) 0.0883(9) Uani 1 1 d . . .
C231 C 0.6860(5) 0.6199(5) 0.3700(4) 0.115(2) Uani 1 1 d . . .
H23A H 0.7523 0.6740 0.3675 0.287(10) Uiso 1 1 calc R . .
H23B H 0.6558 0.5814 0.3081 0.287(10) Uiso 1 1 calc R . .
C232 C 0.7392(7) 0.5573(6) 0.4329(5) 0.141(3) Uani 1 1 d . . .
H23C H 0.7545 0.5910 0.4957 0.287(10) Uiso 1 1 calc R . .
H23D H 0.8185 0.5428 0.4200 0.287(10) Uiso 1 1 calc R . .
H23E H 0.6804 0.4963 0.4252 0.287(10) Uiso 1 1 calc R . .
P3 P 0.33308(9) 0.56708(7) 0.19348(7) 0.0585(2) Uani 1 1 d . . .
O311 O 0.4049(3) 0.4939(2) 0.2508(2) 0.0921(10) Uani 1 1 d . . .
C311 C 0.3508(7) 0.4127(4) 0.2915(5) 0.134(2) Uani 1 1 d . . .
H31A H 0.3459 0.4374 0.3544 0.287(10) Uiso 1 1 calc R . .
H31B H 0.2646 0.3861 0.2556 0.287(10) Uiso 1 1 calc R . .
C312 C 0.4260(7) 0.3357(5) 0.2934(6) 0.153(3) Uani 1 1 d . . .
H31C H 0.4094 0.2974 0.2323 0.287(10) Uiso 1 1 calc R . .
H31D H 0.4045 0.2931 0.3362 0.287(10) Uiso 1 1 calc R . .
H31E H 0.5150 0.3645 0.3128 0.287(10) Uiso 1 1 calc R . .
O321 O 0.2861(4) 0.5037(2) 0.0944(2) 0.1100(13) Uani 1 1 d . . .
C321 C 0.1993(9) 0.4120(6) 0.0700(6) 0.175(4) Uani 1 1 d . . .
H32A H 0.2460 0.3596 0.0885 0.287(10) Uiso 1 1 calc R . .
H32B H 0.1351 0.4155 0.1063 0.287(10) Uiso 1 1 calc R . .
C322 C 0.1413(9) 0.3863(6) -0.0157(7) 0.196(4) Uani 1 1 d . . .
H32C H 0.0676 0.4184 -0.0284 0.287(10) Uiso 1 1 calc R . .
H32D H 0.1148 0.3153 -0.0287 0.287(10) Uiso 1 1 calc R . .
H32E H 0.1981 0.4058 -0.0542 0.287(10) Uiso 1 1 calc R . .
O331 O 0.2127(4) 0.5569(3) 0.2385(4) 0.1441(19) Uani 1 1 d . . .
C331 C 0.1163(5) 0.6129(5) 0.2284(5) 0.1069(17) Uani 1 1 d . . .
H33A H 0.0917 0.6235 0.1643 0.287(10) Uiso 1 1 calc R . .
H33B H 0.1450 0.6774 0.2677 0.287(10) Uiso 1 1 calc R . .
C332 C 0.0039(6) 0.5572(6) 0.2560(6) 0.148(3) Uani 1 1 d . . .
H33C H -0.0249 0.4941 0.2160 0.287(10) Uiso 1 1 calc R . .
H33D H -0.0643 0.5956 0.2504 0.287(10) Uiso 1 1 calc R . .
H33E H 0.0293 0.5464 0.3192 0.287(10) Uiso 1 1 calc R . .
P4 P 0.61440(10) 0.81792(8) 0.18640(7) 0.0670(3) Uani 1 1 d . . .
O411 O 0.7444(3) 0.8095(3) 0.2576(2) 0.1027(11) Uani 1 1 d . . .
C411 C 0.8667(5) 0.8550(7) 0.2639(6) 0.152(3) Uani 1 1 d . . .
H41A H 0.8663 0.9247 0.2586 0.287(10) Uiso 1 1 calc R . .
H41B H 0.8971 0.8249 0.2121 0.287(10) Uiso 1 1 calc R . .
C412 C 0.9534(5) 0.8484(6) 0.3483(5) 0.140(3) Uani 1 1 d . . .
H41C H 0.9391 0.8938 0.3982 0.287(10) Uiso 1 1 calc R . .
H41D H 1.0397 0.8655 0.3420 0.287(10) Uiso 1 1 calc R . .
H41E H 0.9399 0.7817 0.3618 0.287(10) Uiso 1 1 calc R . .
O421 O 0.6528(3) 0.8053(3) 0.0893(2) 0.1080(12) Uani 1 1 d . . .
C42A C 0.7358(15) 0.8768(11) 0.0547(8) 0.144(6) Uani 0.50 1 d P . .
C42B C 0.6204(19) 0.8472(14) 0.0116(11) 0.162(7) Uani 0.50 1 d P . .
C422 C 0.7268(12) 0.8782(8) -0.0272(7) 0.213(5) Uani 1 1 d . . .
O431 O 0.6056(7) 0.9316(3) 0.2021(4) 0.161(2) Uani 1 1 d . . .
C43A C 0.6390(19) 1.0227(12) 0.2436(15) 0.153(6) Uani 0.50 1 d P . .
C43B C 0.5504(16) 0.9908(13) 0.1969(19) 0.175(9) Uani 0.50 1 d P . .
C432 C 0.5670(12) 1.0948(7) 0.2373(10) 0.235(6) Uani 1 1 d . . .
N11 N 0.3155(3) 0.79528(19) 0.16937(19) 0.0510(6) Uani 1 1 d . . .
C12 C 0.2542(3) 0.7893(2) 0.0794(2) 0.0522(7) Uani 1 1 d . . .
C13 C 0.1576(4) 0.8444(3) 0.0521(3) 0.0668(9) Uani 1 1 d . . .
H13 H 0.1154 0.8374 -0.0100 0.081(4) Uiso 1 1 calc R . .
C14 C 0.1256(4) 0.9090(3) 0.1181(3) 0.0737(11) Uani 1 1 d . . .
H14 H 0.0613 0.9463 0.1014 0.081(4) Uiso 1 1 calc R . .
C15 C 0.1898(4) 0.9177(3) 0.2088(3) 0.0738(11) Uani 1 1 d . . .
H15 H 0.1711 0.9623 0.2544 0.081(4) Uiso 1 1 calc R . .
C16 C 0.2825(4) 0.8598(3) 0.2324(3) 0.0666(9) Uani 1 1 d . . .
H6 H 0.3241 0.8657 0.2946 0.081(4) Uiso 1 1 calc R . .
N21 N 0.4008(2) 0.68257(18) 0.05393(18) 0.0469(6) Uani 1 1 d . . .
C22 C 0.3009(3) 0.7235(2) 0.0137(2) 0.0529(7) Uani 1 1 d . . .
C23 C 0.2506(4) 0.7042(3) -0.0815(3) 0.0717(10) Uani 1 1 d . . .
H23 H 0.1811 0.7324 -0.1079 0.081(4) Uiso 1 1 calc R . .
C24 C 0.3048(5) 0.6431(4) -0.1362(3) 0.0820(12) Uani 1 1 d . . .
H24 H 0.2720 0.6290 -0.2002 0.081(4) Uiso 1 1 calc R . .
C25 C 0.4076(4) 0.6029(3) -0.0961(3) 0.0735(10) Uani 1 1 d . . .
H25 H 0.4461 0.5620 -0.1324 0.081(4) Uiso 1 1 calc R . .
C26 C 0.4528(3) 0.6238(3) -0.0016(2) 0.0582(8) Uani 1 1 d . . .
H26 H 0.5226 0.5962 0.0253 0.081(4) Uiso 1 1 calc R . .
S1 S 0.04507(11) 0.17237(9) 0.23633(9) 0.0823(3) Uani 1 1 d . . .
O1 O 0.0492(4) 0.2544(3) 0.1874(3) 0.1267(14) Uani 1 1 d . . .
O2 O 0.1653(4) 0.1514(4) 0.2812(4) 0.1468(18) Uani 1 1 d . . .
O3 O -0.0467(4) 0.0907(3) 0.1854(3) 0.1332(15) Uani 1 1 d . . .
C1 C -0.0225(8) 0.2158(6) 0.3310(5) 0.127(2) Uani 1 1 d . . .
F1 F -0.1336(5) 0.2419(5) 0.3015(3) 0.194(2) Uani 1 1 d . . .
F2 F -0.0413(7) 0.1484(6) 0.3820(4) 0.231(3) Uani 1 1 d . . .
F3 F 0.0527(7) 0.2901(5) 0.3858(4) 0.260(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 0.0000 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 79.84(10) . . y
N21 Fe1 P2 177.92(8) . . y
N11 Fe1 P2 100.54(8) . . y
N21 Fe1 P4 90.24(8) . . y
N11 Fe1 P4 98.10(8) . . y
P2 Fe1 P4 91.72(4) . . y
N21 Fe1 P3 88.57(7) . . y
N11 Fe1 P3 99.95(8) . . y
P2 Fe1 P3 89.35(4) . . y
P4 Fe1 P3 161.41(5) . . y
N21 Fe1 H1 90.8(15) . . y
N11 Fe1 H1 170.4(15) . . y
P2 Fe1 H1 88.8(15) . . y
P4 Fe1 H1 83.8(16) . . y
P3 Fe1 H1 77.7(16) . . y
O221 P2 O231 103.24(18) . . ?
O221 P2 O211 101.19(18) . . ?
O231 P2 O211 98.55(17) . . ?
O221 P2 Fe1 115.93(12) . . ?
O231 P2 Fe1 121.24(12) . . ?
O211 P2 Fe1 113.58(12) . . ?
C211 O211 P2 129.5(4) . . ?
O211 C211 C212 113.7(5) . . ?
O211 C211 H21A 108.8 . . ?
C212 C211 H21A 108.8 . . ?
O211 C211 H21B 108.8 . . ?
C212 C211 H21B 108.8 . . ?
H21A C211 H21B 107.7 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C221 O221 P2 126.1(4) . . ?
C222 C221 O221 113.3(6) . . ?
C222 C221 H22A 108.9 . . ?
O221 C221 H22A 108.9 . . ?
C222 C221 H22B 108.9 . . ?
O221 C221 H22B 108.9 . . ?
H22A C221 H22B 107.7 . . ?
C221 C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22C C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C231 O231 P2 124.6(3) . . ?
O231 C231 C232 112.2(5) . . ?
O231 C231 H23A 109.2 . . ?
C232 C231 H23A 109.2 . . ?
O231 C231 H23B 109.2 . . ?
C232 C231 H23B 109.2 . . ?
H23A C231 H23B 107.9 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
O321 P3 O311 102.2(2) . . ?
O321 P3 O331 105.3(2) . . ?
O311 P3 O331 95.6(2) . . ?
O321 P3 Fe1 111.92(11) . . ?
O311 P3 Fe1 114.60(12) . . ?
O331 P3 Fe1 124.18(15) . . ?
C311 O311 P3 128.4(4) . . ?
C312 C311 O311 111.1(6) . . ?
C312 C311 H31A 109.4 . . ?
O311 C311 H31A 109.4 . . ?
C312 C311 H31B 109.4 . . ?
O311 C311 H31B 109.4 . . ?
H31A C311 H31B 108.0 . . ?
C311 C312 H31C 109.5 . . ?
C311 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C321 O321 P3 126.2(4) . . ?
C322 C321 O321 117.2(8) . . ?
C322 C321 H32A 108.0 . . ?
O321 C321 H32A 108.0 . . ?
C322 C321 H32B 108.0 . . ?
O321 C321 H32B 108.0 . . ?
H32A C321 H32B 107.2 . . ?
C321 C322 H32C 109.5 . . ?
C321 C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C321 C322 H32E 109.5 . . ?
H32C C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C331 O331 P3 127.1(4) . . ?
O331 C331 C332 108.1(5) . . ?
O331 C331 H33A 110.1 . . ?
C332 C331 H33A 110.1 . . ?
O331 C331 H33B 110.1 . . ?
C332 C331 H33B 110.1 . . ?
H33A C331 H33B 108.4 . . ?
C331 C332 H33C 109.5 . . ?
C331 C332 H33D 109.5 . . ?
H33C C332 H33D 109.5 . . ?
C331 C332 H33E 109.5 . . ?
H33C C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
O431 P4 O421 101.7(3) . . ?
O431 P4 O411 104.2(3) . . ?
O421 P4 O411 102.5(2) . . ?
O431 P4 Fe1 119.4(3) . . ?
O421 P4 Fe1 113.27(13) . . ?
O411 P4 Fe1 113.70(13) . . ?
C411 O411 P4 129.6(4) . . ?
O411 C411 C412 113.7(5) . . ?
O411 C411 H41A 108.8 . . ?
C412 C411 H41A 108.8 . . ?
O411 C411 H41B 108.8 . . ?
C412 C411 H41B 108.8 . . ?
H41A C411 H41B 107.7 . . ?
C411 C412 H41C 109.5 . . ?
C411 C412 H41D 109.5 . . ?
H41C C412 H41D 109.5 . . ?
C411 C412 H41E 109.5 . . ?
H41C C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C42B O421 C42A 53.3(9) . . ?
C42B O421 P4 132.8(9) . . ?
C42A O421 P4 127.4(6) . . ?
C422 C42A C42B 70.8(12) . . ?
C422 C42A O421 122.4(10) . . ?
C42B C42A O421 59.4(7) . . ?
C42A C42B O421 67.3(10) . . ?
C42A C42B C422 52.6(10) . . ?
O421 C42B C422 113.6(14) . . ?
C42A C422 C42B 56.6(9) . . ?
C43B O431 C43A 52.5(11) . . ?
C43B O431 P4 150.3(13) . . ?
C43A O431 P4 155.2(11) . . ?
C43B C43A O431 53.2(11) . . ?
C43B C43A C432 73.1(17) . . ?
O431 C43A C432 126.3(18) . . ?
C43A C43B O431 74.3(15) . . ?
C43A C43B C432 62.3(15) . . ?
O431 C43B C432 137(2) . . ?
C43A C432 C43B 44.6(9) . . ?
C16 N11 C12 117.1(3) . . ?
C16 N11 Fe1 127.7(3) . . ?
C12 N11 Fe1 115.1(2) . . ?
N11 C12 C13 122.2(3) . . ?
N11 C12 C22 114.5(3) . . ?
C13 C12 C22 123.3(3) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N11 C16 C15 122.9(4) . . ?
N11 C16 H6 118.5 . . ?
C15 C16 H6 118.5 . . ?
C26 N21 C22 117.9(3) . . ?
C26 N21 Fe1 125.5(2) . . ?
C22 N21 Fe1 116.5(2) . . ?
N21 C22 C23 121.6(3) . . ?
N21 C22 C12 113.8(3) . . ?
C23 C22 C12 124.5(3) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N21 C26 C25 122.8(3) . . ?
N21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
O3 S1 O1 111.6(3) . . ?
O3 S1 O2 117.0(3) . . ?
O1 S1 O2 115.9(3) . . ?
O3 S1 C1 104.0(3) . . ?
O1 S1 C1 102.5(3) . . ?
O2 S1 C1 103.6(3) . . ?
F3 C1 F2 105.9(7) . . ?
F3 C1 F1 109.0(8) . . ?
F2 C1 F1 106.3(8) . . ?
F3 C1 S1 111.4(6) . . ?
F2 C1 S1 112.3(6) . . ?
F1 C1 S1 111.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N21 1.986(3) . y
Fe1 N11 2.017(3) . y
Fe1 P2 2.1484(10) . y
Fe1 P4 2.1739(10) . y
Fe1 P3 2.1873(9) . y
Fe1 H1 1.48(4) . y
P2 O221 1.594(3) . ?
P2 O231 1.599(3) . ?
P2 O211 1.602(3) . ?
O211 C211 1.394(5) . ?
C211 C212 1.423(9) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
O221 C221 1.420(6) . ?
C221 C222 1.413(9) . ?
C221 H22A 0.9700 . ?
C221 H22B 0.9700 . ?
C222 H22C 0.9600 . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
O231 C231 1.419(6) . ?
C231 C232 1.434(7) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C232 H23C 0.9600 . ?
C232 H23D 0.9600 . ?
C232 H23E 0.9600 . ?
P3 O321 1.561(3) . ?
P3 O311 1.577(3) . ?
P3 O331 1.585(4) . ?
O311 C311 1.447(5) . ?
C311 C312 1.419(9) . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C312 H31C 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
O321 C321 1.421(7) . ?
C321 C322 1.280(10) . ?
C321 H32A 0.9700 . ?
C321 H32B 0.9700 . ?
C322 H32C 0.9600 . ?
C322 H32D 0.9600 . ?
C322 H32E 0.9600 . ?
O331 C331 1.375(6) . ?
C331 C332 1.508(7) . ?
C331 H33A 0.9700 . ?
C331 H33B 0.9700 . ?
C332 H33C 0.9600 . ?
C332 H33D 0.9600 . ?
C332 H33E 0.9600 . ?
P4 O431 1.567(5) . ?
P4 O421 1.582(3) . ?
P4 O411 1.604(3) . ?
O411 C411 1.365(6) . ?
C411 C412 1.424(8) . ?
C411 H41A 0.9700 . ?
C411 H41B 0.9700 . ?
C412 H41C 0.9600 . ?
C412 H41D 0.9600 . ?
C412 H41E 0.9600 . ?
O421 C42B 1.358(14) . ?
O421 C42A 1.457(9) . ?
C42A C422 1.206(13) . ?
C42A C42B 1.27(2) . ?
C42B C422 1.434(19) . ?
O431 C43B 1.073(15) . ?
O431 C43A 1.290(16) . ?
C43A C43B 1.06(2) . ?
C43A C432 1.342(18) . ?
C43B C432 1.45(2) . ?
N11 C16 1.347(4) . ?
N11 C12 1.352(4) . ?
C12 C13 1.395(5) . ?
C12 C22 1.463(5) . ?
C13 C14 1.372(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9300 . ?
C16 H6 0.9300 . ?
N21 C26 1.344(4) . ?
N21 C22 1.350(4) . ?
C22 C23 1.386(5) . ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
S1 O3 1.411(4) . ?
S1 O1 1.415(4) . ?
S1 O2 1.418(4) . ?
S1 C1 1.796(8) . ?
C1 F3 1.287(8) . ?
C1 F2 1.289(9) . ?
C1 F1 1.307(8) . ?
