#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316767.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_4316767
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            'C44 H56 B Fe N7 O P2'
_chemical_formula_weight         827.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9081(6)
_cell_length_b                   16.0284(7)
_cell_length_c                   17.7016(8)
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      3.03
_cell_volume                     4163.8(3)
_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      285(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20766
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6374
_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    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.8395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                6796
_reflns_number_total             9819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101077t_si_004_2.cif
_cod_data_source_block           (9)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45417(2) 0.83640(2) 0.217361(18) 0.03720(10) Uani 1 1 d . . .
C51 C 0.32776(19) 0.8773(2) 0.16026(16) 0.0630(8) Uani 1 1 d . . .
H51 H 0.2748 0.8779 0.1813 0.0723(13) Uiso 1 1 calc R . .
C52 C 0.3578(2) 0.8107(2) 0.11884(16) 0.0682(8) Uani 1 1 d . . .
H52 H 0.3289 0.7596 0.1078 0.0723(13) Uiso 1 1 calc R . .
C53 C 0.4394(2) 0.8365(3) 0.09761(16) 0.0748(10) Uani 1 1 d . . .
H53 H 0.4743 0.8049 0.0696 0.0723(13) Uiso 1 1 calc R . .
C54 C 0.4600(2) 0.9156(2) 0.12442(17) 0.0704(9) Uani 1 1 d . . .
H54 H 0.5107 0.9465 0.1175 0.0723(13) Uiso 1 1 calc R . .
C55 C 0.3911(2) 0.9419(2) 0.16425(16) 0.0637(8) Uani 1 1 d . . .
H55 H 0.3884 0.9930 0.1887 0.0723(13) Uiso 1 1 calc R . .
P2 P 0.39163(4) 0.76060(4) 0.29856(3) 0.03450(13) Uani 1 1 d . . .
C211 C 0.35672(17) 0.80577(14) 0.38546(13) 0.0416(5) Uani 1 1 d . . .
H11A H 0.4097 0.8300 0.4177 0.0723(13) Uiso 1 1 calc R . .
H11B H 0.3133 0.8503 0.3701 0.0723(13) Uiso 1 1 calc R . .
N211 N 0.31531(13) 0.74383(13) 0.43067(11) 0.0444(5) Uani 1 1 d . . .
C213 C 0.23349(17) 0.70717(18) 0.38457(16) 0.0527(6) Uani 1 1 d . . .
H13A H 0.2027 0.6738 0.4179 0.0723(13) Uiso 1 1 calc R . .
H13B H 0.1926 0.7519 0.3641 0.0723(13) Uiso 1 1 calc R . .
N231 N 0.25050(14) 0.65480(14) 0.32076(13) 0.0511(5) Uani 1 1 d . . .
C221 C 0.45402(16) 0.66880(14) 0.34528(14) 0.0413(5) Uani 1 1 d . . .
H21A H 0.4680 0.6312 0.3060 0.0723(13) Uiso 1 1 calc R . .
H21B H 0.5112 0.6873 0.3755 0.0723(13) Uiso 1 1 calc R . .
C223 C 0.31685(19) 0.59078(16) 0.35179(16) 0.0529(6) Uani 1 1 d . . .
H23A H 0.2893 0.5542 0.3849 0.0723(13) Uiso 1 1 calc R . .
H23B H 0.3307 0.5574 0.3096 0.0723(13) Uiso 1 1 calc R . .
N221 N 0.40191(14) 0.62341(12) 0.39518(11) 0.0435(5) Uani 1 1 d . . .
C212 C 0.38063(17) 0.67632(16) 0.45706(14) 0.0463(6) Uani 1 1 d . . .
H12A H 0.4367 0.7009 0.4840 0.0723(13) Uiso 1 1 calc R . .
H12B H 0.3558 0.6417 0.4933 0.0723(13) Uiso 1 1 calc R . .
C231 C 0.28334(17) 0.70502(16) 0.26178(15) 0.0478(6) Uani 1 1 d . . .
H31A H 0.2370 0.7456 0.2416 0.0723(13) Uiso 1 1 calc R . .
H31B H 0.2924 0.6688 0.2198 0.0723(13) Uiso 1 1 calc R . .
P3 P 0.53992(4) 0.91265(3) 0.30393(3) 0.03565(14) Uani 1 1 d . . .
N311 N 0.56176(15) 1.03898(12) 0.41220(14) 0.0507(5) Uani 1 1 d . . .
N321 N 0.68544(15) 1.02164(14) 0.33743(14) 0.0552(6) Uani 1 1 d . . .
N331 N 0.66876(14) 0.91963(12) 0.43829(11) 0.0446(5) Uani 1 1 d . . .
C311 C 0.49205(17) 0.99553(15) 0.35803(16) 0.0474(6) Uani 1 1 d . . .
H11C H 0.4600 1.0357 0.3220 0.0723(13) Uiso 1 1 calc R . .
H11D H 0.4482 0.9709 0.3859 0.0723(13) Uiso 1 1 calc R . .
C321 C 0.63153(18) 0.97575(17) 0.27332(15) 0.0533(7) Uani 1 1 d . . .
H21C H 0.6715 0.9392 0.2508 0.0723(13) Uiso 1 1 calc R . .
H21D H 0.6045 1.0151 0.2342 0.0723(13) Uiso 1 1 calc R . .
C331 C 0.61192(16) 0.86132(14) 0.38658(13) 0.0406(5) Uani 1 1 d . . .
H31C H 0.5730 0.8310 0.4155 0.0723(13) Uiso 1 1 calc R . .
H31D H 0.6511 0.8211 0.3676 0.0723(13) Uiso 1 1 calc R . .
C313 C 0.61144(19) 0.98100(16) 0.46882(15) 0.0519(6) Uani 1 1 d . . .
H13C H 0.6497 1.0133 0.5083 0.0723(13) Uiso 1 1 calc R . .
H13D H 0.5675 0.9512 0.4932 0.0723(13) Uiso 1 1 calc R . .
C312 C 0.6287(2) 1.08003(16) 0.37216(19) 0.0606(8) Uani 1 1 d . . .
H12C H 0.5963 1.1158 0.3323 0.0723(13) Uiso 1 1 calc R . .
H12D H 0.6680 1.1152 0.4084 0.0723(13) Uiso 1 1 calc R . .
C323 C 0.73084(17) 0.96595(17) 0.39749(17) 0.0543(7) Uani 1 1 d . . .
H23C H 0.7721 0.9986 0.4345 0.0723(13) Uiso 1 1 calc R . .
H23D H 0.7672 0.9262 0.3746 0.0723(13) Uiso 1 1 calc R . .
N1 N 0.55205(13) 0.75884(12) 0.22076(11) 0.0416(4) Uani 1 1 d . . .
C1 C 0.61005(17) 0.71370(15) 0.21841(15) 0.0455(6) Uani 1 1 d . . .
C2 C 0.6839(2) 0.65580(17) 0.2142(2) 0.0662(8) Uani 1 1 d . . .
H2A H 0.6777 0.6340 0.1631 0.0723(13) Uiso 1 1 calc R . .
H2B H 0.6817 0.6108 0.2496 0.0723(13) Uiso 1 1 calc R . .
H2C H 0.7412 0.6844 0.2272 0.0723(13) Uiso 1 1 calc R . .
B1 B -0.03130(19) 0.85967(16) 0.21651(16) 0.0399(6) Uani 1 1 d . . .
C11 C 0.02809(15) 0.83421(14) 0.14953(13) 0.0377(5) Uani 1 1 d . . .
C12 C 0.05612(17) 0.89867(16) 0.10535(14) 0.0457(6) Uani 1 1 d . . .
H12 H 0.0405 0.9532 0.1154 0.0723(13) Uiso 1 1 calc R . .
C13 C 0.10618(18) 0.88478(19) 0.04728(14) 0.0549(7) Uani 1 1 d . . .
H13 H 0.1229 0.9295 0.0193 0.0723(13) Uiso 1 1 calc R . .
C14 C 0.13096(18) 0.8054(2) 0.03115(15) 0.0576(7) Uani 1 1 d . . .
H14 H 0.1656 0.7959 -0.0069 0.0723(13) Uiso 1 1 calc R . .
C15 C 0.10396(19) 0.74013(19) 0.07196(16) 0.0568(7) Uani 1 1 d . . .
H15 H 0.1203 0.6860 0.0613 0.0723(13) Uiso 1 1 calc R . .
C16 C 0.05201(17) 0.75395(15) 0.12956(14) 0.0466(6) Uani 1 1 d . . .
H16 H 0.0329 0.7084 0.1552 0.0723(13) Uiso 1 1 calc R . .
C21 C 0.02650(18) 0.92965(14) 0.27395(14) 0.0439(6) Uani 1 1 d . . .
C22 C 0.12116(19) 0.93400(15) 0.28733(14) 0.0478(6) Uani 1 1 d . . .
H22 H 0.1529 0.8984 0.2600 0.0723(13) Uiso 1 1 calc R . .
C23 C 0.1706(2) 0.98865(18) 0.33929(16) 0.0626(7) Uani 1 1 d . . .
H23 H 0.2339 0.9884 0.3462 0.0723(13) Uiso 1 1 calc R . .
C24 C 0.1274(3) 1.04300(19) 0.38057(18) 0.0761(10) Uani 1 1 d . . .
H24 H 0.1602 1.0806 0.4148 0.0723(13) Uiso 1 1 calc R . .
C25 C 0.0343(3) 1.0402(2) 0.3699(2) 0.0889(12) Uani 1 1 d . . .
H25 H 0.0034 1.0761 0.3976 0.0723(13) Uiso 1 1 calc R . .
C26 C -0.0148(2) 0.98484(19) 0.31834(18) 0.0701(9) Uani 1 1 d . . .
H26 H -0.0780 0.9844 0.3131 0.0723(13) Uiso 1 1 calc R . .
C31 C -0.12812(17) 0.89625(15) 0.16873(14) 0.0436(6) Uani 1 1 d . . .
C32 C -0.19975(18) 0.84333(17) 0.13874(15) 0.0497(6) Uani 1 1 d . . .
H32 H -0.1939 0.7867 0.1500 0.0723(13) Uiso 1 1 calc R . .
C33 C -0.27911(19) 0.8710(2) 0.09307(17) 0.0607(7) Uani 1 1 d . . .
H33 H -0.3250 0.8331 0.0747 0.0723(13) Uiso 1 1 calc R . .
C34 C -0.2907(2) 0.9540(2) 0.07472(18) 0.0655(8) Uani 1 1 d . . .
H34 H -0.3442 0.9728 0.0443 0.0723(13) Uiso 1 1 calc R . .
C35 C -0.2224(2) 1.0080(2) 0.10186(18) 0.0652(8) Uani 1 1 d . . .
H35 H -0.2290 1.0643 0.0893 0.0723(13) Uiso 1 1 calc R . .
C36 C -0.14326(19) 0.98064(17) 0.14782(17) 0.0551(7) Uani 1 1 d . . .
H36 H -0.0981 1.0195 0.1657 0.0723(13) Uiso 1 1 calc R . .
C41 C -0.05034(16) 0.78423(14) 0.27501(14) 0.0416(5) Uani 1 1 d . . .
C42 C 0.00959(17) 0.71918(15) 0.29963(14) 0.0468(6) Uani 1 1 d . . .
H42 H 0.0616 0.7136 0.2777 0.0723(13) Uiso 1 1 calc R . .
C43 C -0.0047(2) 0.66231(17) 0.35529(16) 0.0582(7) Uani 1 1 d . . .
H43 H 0.0373 0.6196 0.3692 0.0723(13) Uiso 1 1 calc R . .
C44 C -0.0793(2) 0.6679(2) 0.39004(17) 0.0669(8) Uani 1 1 d . . .
H44 H -0.0886 0.6297 0.4274 0.0723(13) Uiso 1 1 calc R . .
C45 C -0.1397(2) 0.7310(2) 0.36853(19) 0.0801(10) Uani 1 1 d . . .
H45 H -0.1907 0.7364 0.3918 0.0723(13) Uiso 1 1 calc R . .
C46 C -0.1257(2) 0.7871(2) 0.31225(17) 0.0656(8) Uani 1 1 d . . .
H46 H -0.1687 0.8289 0.2985 0.0723(13) Uiso 1 1 calc R . .
H88 H 0.2408 0.8008 0.4849 0.0723(13) Uiso 1 1 d . . .
O88 O 0.1924(3) 0.8346(2) 0.5224(2) 0.1443(14) Uani 1 1 d . . .
C88 C 0.1016(3) 0.8396(3) 0.4846(3) 0.1040(13) Uani 1 1 d . . .
H88A H 0.0989 0.8307 0.4306 0.0723(13) Uiso 1 1 calc R . .
H88B H 0.0777 0.8938 0.4928 0.0723(13) Uiso 1 1 calc R . .
H88C H 0.0661 0.7977 0.5046 0.0723(13) Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N1 Fe1 C55 145.73(10) . . ?
N1 Fe1 C51 147.31(11) . . ?
C55 Fe1 C51 39.22(12) . . ?
N1 Fe1 C54 106.40(11) . . ?
C55 Fe1 C54 39.50(12) . . ?
C51 Fe1 C54 65.59(12) . . ?
N1 Fe1 C53 88.64(11) . . ?
C55 Fe1 C53 65.29(13) . . ?
C51 Fe1 C53 65.34(12) . . ?
C54 Fe1 C53 38.19(13) . . ?
N1 Fe1 C52 107.82(11) . . ?
C55 Fe1 C52 66.07(13) . . ?
C51 Fe1 C52 39.50(12) . . ?
C54 Fe1 C52 65.32(13) . . ?
C53 Fe1 C52 38.99(13) . . ?
N1 Fe1 P3 89.57(6) . . y
C55 Fe1 P3 91.39(10) . . ?
C51 Fe1 P3 122.14(10) . . ?
C54 Fe1 P3 96.42(11) . . ?
C53 Fe1 P3 130.80(12) . . ?
C52 Fe1 P3 157.39(10) . . ?
N1 Fe1 P2 91.67(6) . . y
C55 Fe1 P2 122.20(9) . . ?
C51 Fe1 P2 92.25(8) . . ?
C54 Fe1 P2 157.82(9) . . ?
C53 Fe1 P2 132.72(12) . . ?
C52 Fe1 P2 97.30(10) . . ?
P3 Fe1 P2 96.48(2) . . y
C55 C51 C52 108.3(3) . . ?
C55 C51 Fe1 70.24(16) . . ?
C52 C51 Fe1 70.82(16) . . ?
C55 C51 H51 125.9 . . ?
C52 C51 H51 125.9 . . ?
Fe1 C51 H51 124.7 . . ?
C53 C52 C51 106.6(3) . . ?
C53 C52 Fe1 70.36(18) . . ?
C51 C52 Fe1 69.68(17) . . ?
C53 C52 H52 126.7 . . ?
C51 C52 H52 126.7 . . ?
Fe1 C52 H52 124.9 . . ?
C54 C53 C52 109.5(3) . . ?
C54 C53 Fe1 70.89(17) . . ?
C52 C53 Fe1 70.65(16) . . ?
C54 C53 H53 125.2 . . ?
C52 C53 H53 125.2 . . ?
Fe1 C53 H53 124.8 . . ?
C53 C54 C55 108.1(3) . . ?
C53 C54 Fe1 70.92(17) . . ?
C55 C54 Fe1 69.69(15) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
Fe1 C54 H54 125.0 . . ?
C51 C55 C54 107.4(3) . . ?
C51 C55 Fe1 70.54(16) . . ?
C54 C55 Fe1 70.81(17) . . ?
C51 C55 H55 126.3 . . ?
C54 C55 H55 126.3 . . ?
Fe1 C55 H55 124.0 . . ?
C211 P2 C221 97.57(11) . . ?
C211 P2 C231 97.14(11) . . ?
C221 P2 C231 96.45(12) . . ?
C211 P2 Fe1 122.46(8) . . ?
C221 P2 Fe1 119.35(7) . . ?
C231 P2 Fe1 118.40(8) . . ?
N211 C211 P2 113.08(15) . . ?
N211 C211 H11A 109.0 . . ?
P2 C211 H11A 109.0 . . ?
N211 C211 H11B 109.0 . . ?
P2 C211 H11B 109.0 . . ?
H11A C211 H11B 107.8 . . ?
C213 N211 C212 108.7(2) . . ?
C213 N211 C211 110.7(2) . . ?
C212 N211 C211 110.42(17) . . ?
N231 C213 N211 114.77(19) . . ?
N231 C213 H13A 108.6 . . ?
N211 C213 H13A 108.6 . . ?
N231 C213 H13B 108.6 . . ?
N211 C213 H13B 108.6 . . ?
H13A C213 H13B 107.6 . . ?
C223 N231 C213 108.0(2) . . ?
C223 N231 C231 111.3(2) . . ?
C213 N231 C231 111.0(2) . . ?
N221 C221 P2 112.60(15) . . ?
N221 C221 H21A 109.1 . . ?
P2 C221 H21A 109.1 . . ?
N221 C221 H21B 109.1 . . ?
P2 C221 H21B 109.1 . . ?
H21A C221 H21B 107.8 . . ?
N221 C223 N231 114.4(2) . . ?
N221 C223 H23A 108.7 . . ?
N231 C223 H23A 108.7 . . ?
N221 C223 H23B 108.7 . . ?
N231 C223 H23B 108.7 . . ?
H23A C223 H23B 107.6 . . ?
C223 N221 C212 108.6(2) . . ?
C223 N221 C221 111.3(2) . . ?
C212 N221 C221 111.75(18) . . ?
N221 C212 N211 113.95(19) . . ?
N221 C212 H12A 108.8 . . ?
N211 C212 H12A 108.8 . . ?
N221 C212 H12B 108.8 . . ?
N211 C212 H12B 108.8 . . ?
H12A C212 H12B 107.7 . . ?
N231 C231 P2 113.04(17) . . ?
N231 C231 H31A 109.0 . . ?
P2 C231 H31A 109.0 . . ?
N231 C231 H31B 109.0 . . ?
P2 C231 H31B 109.0 . . ?
H31A C231 H31B 107.8 . . ?
C331 P3 C311 97.63(12) . . ?
C331 P3 C321 96.84(12) . . ?
C311 P3 C321 97.50(12) . . ?
C331 P3 Fe1 119.48(8) . . ?
C311 P3 Fe1 122.13(9) . . ?
C321 P3 Fe1 117.99(9) . . ?
C311 N311 C313 111.19(19) . . ?
C311 N311 C312 111.1(2) . . ?
C313 N311 C312 107.9(2) . . ?
C323 N321 C312 108.2(2) . . ?
C323 N321 C321 112.2(2) . . ?
C312 N321 C321 111.5(2) . . ?
C313 N331 C331 110.28(19) . . ?
C313 N331 C323 107.46(19) . . ?
C331 N331 C323 111.04(19) . . ?
N311 C311 P3 112.77(16) . . ?
N311 C311 H11C 109.0 . . ?
P3 C311 H11C 109.0 . . ?
N311 C311 H11D 109.0 . . ?
P3 C311 H11D 109.0 . . ?
H11C C311 H11D 107.8 . . ?
N321 C321 P3 112.24(16) . . ?
N321 C321 H21C 109.2 . . ?
P3 C321 H21C 109.2 . . ?
N321 C321 H21D 109.2 . . ?
P3 C321 H21D 109.2 . . ?
H21C C321 H21D 107.9 . . ?
N331 C331 P3 113.65(16) . . ?
N331 C331 H31C 108.8 . . ?
P3 C331 H31C 108.8 . . ?
N331 C331 H31D 108.8 . . ?
P3 C331 H31D 108.8 . . ?
H31C C331 H31D 107.7 . . ?
N331 C313 N311 115.4(2) . . ?
N331 C313 H13C 108.4 . . ?
N311 C313 H13C 108.4 . . ?
N331 C313 H13D 108.4 . . ?
N311 C313 H13D 108.4 . . ?
H13C C313 H13D 107.5 . . ?
N321 C312 N311 113.9(2) . . ?
N321 C312 H12C 108.8 . . ?
N311 C312 H12C 108.8 . . ?
N321 C312 H12D 108.8 . . ?
N311 C312 H12D 108.8 . . ?
H12C C312 H12D 107.7 . . ?
N321 C323 N331 114.5(2) . . ?
N321 C323 H23C 108.6 . . ?
N331 C323 H23C 108.6 . . ?
N321 C323 H23D 108.6 . . ?
N331 C323 H23D 108.6 . . ?
H23C C323 H23D 107.6 . . ?
C1 N1 Fe1 176.0(2) . . ?
N1 C1 C2 179.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 B1 C41 110.57(19) . . ?
C31 B1 C11 104.57(19) . . ?
C41 B1 C11 116.31(19) . . ?
C31 B1 C21 112.92(19) . . ?
C41 B1 C21 103.90(19) . . ?
C11 B1 C21 108.81(19) . . ?
C16 C11 C12 115.0(2) . . ?
C16 C11 B1 127.0(2) . . ?
C12 C11 B1 117.93(19) . . ?
C13 C12 C11 123.1(2) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 121.9(2) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C22 C21 C26 114.0(2) . . ?
C22 C21 B1 122.9(2) . . ?
C26 C21 B1 122.9(2) . . ?
C23 C22 C21 123.4(3) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 122.8(3) . . ?
C25 C26 H26 118.6 . . ?
C21 C26 H26 118.6 . . ?
C32 C31 C36 114.0(2) . . ?
C32 C31 B1 121.5(2) . . ?
C36 C31 B1 124.2(2) . . ?
C33 C32 C31 123.1(3) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 118.6(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 122.7(3) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C42 C41 C46 113.6(2) . . ?
C42 C41 B1 125.0(2) . . ?
C46 C41 B1 120.9(2) . . ?
C43 C42 C41 123.0(2) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 118.3(3) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 123.6(3) . . ?
C45 C46 H46 118.2 . . ?
C41 C46 H46 118.2 . . ?
C88 O88 H88 112.8(3) . . ?
O88 C88 H88A 109.5 . . ?
O88 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O88 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
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 N1 1.9099(19) . y
Fe1 C55 2.077(3) . ?
Fe1 C51 2.081(3) . ?
Fe1 C54 2.092(3) . ?
Fe1 C53 2.092(3) . ?
Fe1 C52 2.096(3) . ?
Fe1 P3 2.1877(7) . y
Fe1 P2 2.2099(6) . y
C51 C55 1.396(4) . ?
C51 C52 1.412(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.398(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.369(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.409(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
P2 C211 1.856(2) . ?
P2 C221 1.856(2) . ?
P2 C231 1.858(2) . ?
C211 N211 1.477(3) . ?
C211 H11A 0.9700 . ?
C211 H11B 0.9700 . ?
N211 C213 1.466(3) . ?
N211 C212 1.476(3) . ?
C213 N231 1.465(3) . ?
C213 H13A 0.9700 . ?
C213 H13B 0.9700 . ?
N231 C223 1.463(3) . ?
N231 C231 1.469(3) . ?
C221 N221 1.468(3) . ?
C221 H21A 0.9700 . ?
C221 H21B 0.9700 . ?
C223 N221 1.459(3) . ?
C223 H23A 0.9700 . ?
C223 H23B 0.9700 . ?
N221 C212 1.464(3) . ?
C212 H12A 0.9700 . ?
C212 H12B 0.9700 . ?
C231 H31A 0.9700 . ?
C231 H31B 0.9700 . ?
P3 C331 1.848(2) . ?
P3 C311 1.853(2) . ?
P3 C321 1.855(2) . ?
N311 C311 1.461(3) . ?
N311 C313 1.468(4) . ?
N311 C312 1.476(3) . ?
N321 C323 1.460(4) . ?
N321 C312 1.468(3) . ?
N321 C321 1.468(4) . ?
N331 C313 1.467(3) . ?
N331 C331 1.468(3) . ?
N331 C323 1.471(3) . ?
C311 H11C 0.9700 . ?
C311 H11D 0.9700 . ?
C321 H21C 0.9700 . ?
C321 H21D 0.9700 . ?
C331 H31C 0.9700 . ?
C331 H31D 0.9700 . ?
C313 H13C 0.9700 . ?
C313 H13D 0.9700 . ?
C312 H12C 0.9700 . ?
C312 H12D 0.9700 . ?
C323 H23C 0.9700 . ?
C323 H23D 0.9700 . ?
N1 C1 1.134(3) . ?
C1 C2 1.452(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
B1 C31 1.647(4) . ?
B1 C41 1.649(3) . ?
B1 C11 1.651(3) . ?
B1 C21 1.651(4) . ?
C11 C16 1.397(3) . ?
C11 C12 1.403(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.391(4) . ?
C21 C26 1.396(3) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.394(4) . ?
C31 C36 1.410(3) . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.392(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.365(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O88 C88 1.403(5) . ?
O88 H88 1.192(4) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
