#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012633.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_7012633
loop_
_publ_author_name
'Dean, Philip A. W.'
'Fisher, Keith'
'Craig, Don'
'Jennings, Michael'
'Ohene-Fianko, Ohenewa'
'Scudder, Marcia'
'Willett, Gary'
'Dance, Ian'
_publ_section_title
;
 Nanoclusters of phenylphosphonium cations and cyanoferrate anions in
 the gas phase, and the principles of association of these ions in
 crystals
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1520
_journal_paper_doi               10.1039/b212488b
_journal_year                    2003
_chemical_formula_moiety         (Me2Ph2P)3[Fe(CN)6](H2O)2
_chemical_formula_sum            'C48 H52 Fe N6 O2 P3'
_chemical_formula_weight         893.72
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 107.7030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8172(4)
_cell_length_b                   9.1563(2)
_cell_length_c                   21.3197(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4615.14(15)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51650
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         13480
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0458
_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)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                7763
_reflns_number_total             13480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212488b.txt
_cod_data_source_block           00061b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7012633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.0000 0.62815(4) 0.7500 0.01678(9) Uani 1 2 d S . .
C11 C -0.06908(8) 0.62866(19) 0.67597(9) 0.0208(4) Uani 1 1 d . . .
N11 N -0.11149(7) 0.62908(18) 0.63467(8) 0.0292(4) Uani 1 1 d . . .
C12 C -0.03486(7) 0.4759(2) 0.78870(9) 0.0207(4) Uani 1 1 d . . .
N12 N -0.05689(7) 0.38504(18) 0.80919(8) 0.0287(4) Uani 1 1 d . . .
C13 C -0.03488(7) 0.7829(2) 0.78672(9) 0.0201(4) Uani 1 1 d . . .
N13 N -0.05597(7) 0.87824(17) 0.80539(9) 0.0279(4) Uani 1 1 d . . .
Fe2 Fe -0.5000 -0.13738(4) -0.2500 0.01773(9) Uani 1 2 d S . .
C21 C -0.42907(8) -0.14155(19) -0.17794(10) 0.0213(4) Uani 1 1 d . . .
N21 N -0.38656(7) -0.14726(18) -0.13716(9) 0.0298(4) Uani 1 1 d . . .
C22 C -0.46921(7) 0.0165(2) -0.29216(9) 0.0215(4) Uani 1 1 d . . .
N22 N -0.45169(7) 0.11082(18) -0.31596(9) 0.0285(4) Uani 1 1 d . . .
C23 C -0.46635(7) -0.2907(2) -0.28846(9) 0.0206(4) Uani 1 1 d . . .
N23 N -0.44485(7) -0.38415(17) -0.30835(8) 0.0276(4) Uani 1 1 d . . .
P1 P -0.407770(19) -0.58036(5) -0.07636(2) 0.01984(11) Uani 1 1 d . . .
C1A C -0.33348(3) -0.54917(14) -0.06211(6) 0.0224(4) Uani 1 1 d G . .
C1B C -0.29365(5) -0.60888(14) -0.00749(6) 0.0291(5) Uani 1 1 d G . .
H1BA H -0.3055 -0.6690 0.0222 0.035 Uiso 1 1 calc R . .
C1C C -0.23646(4) -0.58067(15) 0.00376(6) 0.0363(5) Uani 1 1 d G . .
H1CA H -0.2092 -0.6215 0.0411 0.044 Uiso 1 1 calc R . .
C1D C -0.21908(4) -0.49273(16) -0.03962(7) 0.0379(6) Uani 1 1 d G . .
H1DA H -0.1800 -0.4734 -0.0319 0.046 Uiso 1 1 calc R . .
C1E C -0.25890(5) -0.43301(15) -0.09425(7) 0.0382(6) Uani 1 1 d G . .
H1EA H -0.2470 -0.3729 -0.1239 0.046 Uiso 1 1 calc R . .
C1F C -0.31610(4) -0.46123(14) -0.10550(6) 0.0305(5) Uani 1 1 d G . .
H1FA H -0.3433 -0.4204 -0.1428 0.037 Uiso 1 1 calc R . .
C1G C -0.41661(5) -0.73435(10) -0.02876(5) 0.0204(4) Uani 1 1 d G . .
C1H C -0.41629(5) -0.71751(10) 0.03615(6) 0.0279(4) Uani 1 1 d G . .
H1HA H -0.4119 -0.6231 0.0556 0.033 Uiso 1 1 calc R . .
C1I C -0.42241(6) -0.83874(14) 0.07264(5) 0.0324(5) Uani 1 1 d G . .
H1IA H -0.4222 -0.8272 0.1170 0.039 Uiso 1 1 calc R . .
C1J C -0.42886(5) -0.97681(11) 0.04421(6) 0.0291(5) Uani 1 1 d G . .
H1JA H -0.4330 -1.0597 0.0691 0.035 Uiso 1 1 calc R . .
C1K C -0.42919(5) -0.99364(10) -0.02070(6) 0.0295(5) Uani 1 1 d G . .
H1KA H -0.4336 -1.0880 -0.0401 0.035 Uiso 1 1 calc R . .
C1L C -0.42306(5) -0.87242(13) -0.05719(5) 0.0247(4) Uani 1 1 d G . .
H1LA H -0.4233 -0.8839 -0.1015 0.030 Uiso 1 1 calc R . .
C1M C -0.43964(8) -0.6128(2) -0.16226(9) 0.0245(4) Uani 1 1 d . . .
H1MA H -0.4803 -0.6300 -0.1711 0.037 Uiso 1 1 calc R . .
H1MB H -0.4222 -0.6988 -0.1755 0.037 Uiso 1 1 calc R . .
H1MC H -0.4339 -0.5275 -0.1873 0.037 Uiso 1 1 calc R . .
C1N C -0.43846(8) -0.4223(2) -0.05187(10) 0.0267(4) Uani 1 1 d . . .
H1NA H -0.4209 -0.4052 -0.0047 0.040 Uiso 1 1 calc R . .
H1NB H -0.4792 -0.4376 -0.0608 0.040 Uiso 1 1 calc R . .
H1NC H -0.4321 -0.3373 -0.0767 0.040 Uiso 1 1 calc R . .
P2 P -0.08884(2) 1.07516(5) 0.57525(2) 0.02144(12) Uani 1 1 d . . .
C2A C -0.16284(3) 1.04428(14) 0.56376(6) 0.0236(4) Uani 1 1 d G . .
C2B C -0.20428(5) 1.11765(13) 0.51523(6) 0.0284(5) Uani 1 1 d G . .
H2BA H -0.1937 1.1852 0.4872 0.034 Uiso 1 1 calc R . .
C2C C -0.26112(4) 1.09217(15) 0.50769(6) 0.0348(5) Uani 1 1 d G . .
H2CA H -0.2894 1.1423 0.4745 0.042 Uiso 1 1 calc R . .
C2D C -0.27652(4) 0.99332(16) 0.54867(7) 0.0371(6) Uani 1 1 d G . .
H2DA H -0.3154 0.9759 0.5435 0.045 Uiso 1 1 calc R . .
C2E C -0.23509(5) 0.91994(14) 0.59720(7) 0.0367(5) Uani 1 1 d G . .
H2EA H -0.2456 0.8524 0.6252 0.044 Uiso 1 1 calc R . .
C2F C -0.17825(5) 0.94542(14) 0.60474(6) 0.0303(5) Uani 1 1 d G . .
H2FA H -0.1499 0.8953 0.6379 0.036 Uiso 1 1 calc R . .
C2G C -0.08119(5) 1.22823(11) 0.52676(6) 0.0220(4) Uani 1 1 d G . .
C2H C -0.08939(5) 1.21250(11) 0.45965(6) 0.0291(5) Uani 1 1 d G . .
H2HA H -0.0978 1.1191 0.4396 0.035 Uiso 1 1 calc R . .
C2I C -0.08537(6) 1.33336(14) 0.42187(5) 0.0333(5) Uani 1 1 d G . .
H2IA H -0.0910 1.3226 0.3760 0.040 Uiso 1 1 calc R . .
C2J C -0.07315(5) 1.46996(12) 0.45121(6) 0.0309(5) Uani 1 1 d G . .
H2JA H -0.0704 1.5526 0.4254 0.037 Uiso 1 1 calc R . .
C2K C -0.06494(5) 1.48569(10) 0.51832(6) 0.0294(5) Uani 1 1 d G . .
H2KA H -0.0566 1.5791 0.5384 0.035 Uiso 1 1 calc R . .
C2L C -0.06896(5) 1.36483(13) 0.55609(4) 0.0247(4) Uani 1 1 d G . .
H2LA H -0.0633 1.3756 0.6020 0.030 Uiso 1 1 calc R . .
C2M C -0.05543(8) 1.1100(2) 0.66062(9) 0.0273(4) Uani 1 1 d . . .
H2MA H -0.0150 1.1271 0.6683 0.041 Uiso 1 1 calc R . .
H2MB H -0.0605 1.0256 0.6865 0.041 Uiso 1 1 calc R . .
H2MC H -0.0724 1.1966 0.6740 0.041 Uiso 1 1 calc R . .
C2N C -0.05879(8) 0.9162(2) 0.55063(10) 0.0290(5) Uani 1 1 d . . .
H2NA H -0.0773 0.8976 0.5037 0.043 Uiso 1 1 calc R . .
H2NB H -0.0644 0.8320 0.5764 0.043 Uiso 1 1 calc R . .
H2NC H -0.0182 0.9316 0.5583 0.043 Uiso 1 1 calc R . .
P3 P -0.24679(2) 0.37872(6) -0.30364(3) 0.02703(13) Uani 1 1 d . . .
C3A C -0.25999(5) 0.27231(14) -0.23987(6) 0.0276(5) Uani 1 1 d G . .
C3B C -0.21726(4) 0.25515(15) -0.18057(7) 0.0393(6) Uani 1 1 d G . .
H3BA H -0.1805 0.2927 -0.1757 0.047 Uiso 1 1 calc R . .
C3C C -0.22828(6) 0.18304(16) -0.12842(5) 0.0490(7) Uani 1 1 d G . .
H3CA H -0.1991 0.1713 -0.0879 0.059 Uiso 1 1 calc R . .
C3D C -0.28203(7) 0.12811(15) -0.13555(6) 0.0456(6) Uani 1 1 d G . .
H3DA H -0.2896 0.0788 -0.0999 0.055 Uiso 1 1 calc R . .
C3E C -0.32476(5) 0.14527(14) -0.19485(7) 0.0342(5) Uani 1 1 d G . .
H3EA H -0.3615 0.1077 -0.1997 0.041 Uiso 1 1 calc R . .
C3F C -0.31374(4) 0.21737(14) -0.24701(5) 0.0292(5) Uani 1 1 d G . .
H3FA H -0.3429 0.2291 -0.2875 0.035 Uiso 1 1 calc R . .
C3G C -0.24703(5) 0.56647(11) -0.28126(7) 0.0268(4) Uani 1 1 d G . .
C3H C -0.29786(4) 0.63080(14) -0.28163(7) 0.0310(5) Uani 1 1 d G . .
H3HA H -0.3322 0.5775 -0.2972 0.037 Uiso 1 1 calc R . .
C3I C -0.29845(4) 0.77315(14) -0.25920(8) 0.0381(6) Uani 1 1 d G . .
H3IA H -0.3332 0.8171 -0.2595 0.046 Uiso 1 1 calc R . .
C3J C -0.24822(5) 0.85118(11) -0.23641(7) 0.0370(5) Uani 1 1 d G . .
H3JA H -0.2486 0.9485 -0.2211 0.044 Uiso 1 1 calc R . .
C3K C -0.19739(4) 0.78685(13) -0.23604(7) 0.0350(5) Uani 1 1 d G . .
H3KA H -0.1631 0.8402 -0.2205 0.042 Uiso 1 1 calc R . .
C3L C -0.19680(4) 0.64450(14) -0.25847(7) 0.0305(5) Uani 1 1 d G . .
H3LA H -0.1621 0.6005 -0.2582 0.037 Uiso 1 1 calc R . .
C3M C -0.30044(8) 0.3447(2) -0.37932(10) 0.0348(5) Uani 1 1 d . . .
H3MA H -0.3374 0.3714 -0.3749 0.052 Uiso 1 1 calc R . .
H3MB H -0.3004 0.2409 -0.3904 0.052 Uiso 1 1 calc R . .
H3MC H -0.2931 0.4032 -0.4143 0.052 Uiso 1 1 calc R . .
C3N C -0.18047(8) 0.3306(2) -0.31392(12) 0.0380(6) Uani 1 1 d . . .
H3NA H -0.1811 0.2275 -0.3265 0.057 Uiso 1 1 calc R . .
H3NB H -0.1503 0.3465 -0.2725 0.057 Uiso 1 1 calc R . .
H3NC H -0.1735 0.3914 -0.3485 0.057 Uiso 1 1 calc R . .
O1 O -0.43100(7) -0.62852(15) -0.38409(8) 0.0312(3) Uani 1 1 d D . .
H1A H -0.4338(10) -0.566(2) -0.3563(10) 0.047 Uiso 1 1 d D . .
H1B H -0.4368(9) -0.702(2) -0.3655(11) 0.047 Uiso 1 1 d D . .
O2 O -0.07629(8) 0.12374(16) 0.88250(8) 0.0392(4) Uani 1 1 d D . .
H2A H -0.0760(11) 0.063(2) 0.8535(11) 0.059 Uiso 1 1 d D . .
H2B H -0.0764(10) 0.199(2) 0.8600(12) 0.059 Uiso 1 1 d 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'
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
C13 Fe1 C13 86.46(11) . 2_556 ?
C13 Fe1 C11 93.55(7) . 2_556 ?
C13 Fe1 C11 86.25(7) 2_556 2_556 ?
C13 Fe1 C11 86.25(7) . . ?
C13 Fe1 C11 93.55(7) 2_556 . ?
C11 Fe1 C11 179.72(11) 2_556 . ?
C13 Fe1 C12 178.60(8) . 2_556 ?
C13 Fe1 C12 92.37(7) 2_556 2_556 ?
C11 Fe1 C12 87.14(7) 2_556 2_556 ?
C11 Fe1 C12 93.06(7) . 2_556 ?
C13 Fe1 C12 92.37(8) . . ?
C13 Fe1 C12 178.60(8) 2_556 . ?
C11 Fe1 C12 93.06(7) 2_556 . ?
C11 Fe1 C12 87.14(7) . . ?
C12 Fe1 C12 88.81(11) 2_556 . ?
N11 C11 Fe1 176.29(17) . . ?
N12 C12 Fe1 177.37(17) . . ?
N13 C13 Fe1 176.44(17) . . ?
C23 Fe2 C23 87.17(11) . 2_454 ?
C23 Fe2 C22 177.40(7) . 2_454 ?
C23 Fe2 C22 92.81(8) 2_454 2_454 ?
C23 Fe2 C22 92.81(8) . . ?
C23 Fe2 C22 177.40(7) 2_454 . ?
C22 Fe2 C22 87.33(11) 2_454 . ?
C23 Fe2 C21 85.26(7) . . ?
C23 Fe2 C21 93.11(7) 2_454 . ?
C22 Fe2 C21 92.14(7) 2_454 . ?
C22 Fe2 C21 89.48(7) . . ?
C23 Fe2 C21 93.11(7) . 2_454 ?
C23 Fe2 C21 85.26(7) 2_454 2_454 ?
C22 Fe2 C21 89.48(7) 2_454 2_454 ?
C22 Fe2 C21 92.14(7) . 2_454 ?
C21 Fe2 C21 177.76(10) . 2_454 ?
N21 C21 Fe2 177.33(18) . . ?
N22 C22 Fe2 177.77(18) . . ?
N23 C23 Fe2 176.71(17) . . ?
C1M P1 C1N 109.86(9) . . ?
C1M P1 C1G 110.98(8) . . ?
C1N P1 C1G 109.63(8) . . ?
C1M P1 C1A 108.15(8) . . ?
C1N P1 C1A 109.18(8) . . ?
C1G P1 C1A 109.01(6) . . ?
C1B C1A C1F 120.0 . . ?
C1B C1A P1 120.69(7) . . ?
C1F C1A P1 119.29(7) . . ?
C1C C1B C1A 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1E C1F C1A 120.0 . . ?
C1H C1G C1L 120.0 . . ?
C1H C1G P1 120.85(7) . . ?
C1L C1G P1 119.15(7) . . ?
C1G C1H C1I 120.0 . . ?
C1H C1I C1J 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1J C1K C1L 120.0 . . ?
C1K C1L C1G 120.0 . . ?
C2M P2 C2N 109.85(9) . . ?
C2M P2 C2G 110.60(8) . . ?
C2N P2 C2G 110.01(8) . . ?
C2M P2 C2A 107.78(8) . . ?
C2N P2 C2A 109.40(8) . . ?
C2G P2 C2A 109.17(6) . . ?
C2B C2A C2F 120.0 . . ?
C2B C2A P2 121.24(7) . . ?
C2F C2A P2 118.76(7) . . ?
C2C C2B C2A 120.0 . . ?
C2B C2C C2D 120.0 . . ?
C2E C2D C2C 120.0 . . ?
C2F C2E C2D 120.0 . . ?
C2E C2F C2A 120.0 . . ?
C2H C2G C2L 120.0 . . ?
C2H C2G P2 120.43(7) . . ?
C2L C2G P2 119.53(7) . . ?
C2G C2H C2I 120.0 . . ?
C2H C2I C2J 120.0 . . ?
C2K C2J C2I 120.0 . . ?
C2J C2K C2L 120.0 . . ?
C2K C2L C2G 120.0 . . ?
C3M P3 C3N 108.06(11) . . ?
C3M P3 C3A 109.61(8) . . ?
C3N P3 C3A 110.48(9) . . ?
C3M P3 C3G 110.39(9) . . ?
C3N P3 C3G 110.46(8) . . ?
C3A P3 C3G 107.84(7) . . ?
C3B C3A C3F 120.0 . . ?
C3B C3A P3 119.29(8) . . ?
C3F C3A P3 120.48(8) . . ?
C3C C3B C3A 120.0 . . ?
C3B C3C C3D 120.0 . . ?
C3E C3D C3C 120.0 . . ?
C3D C3E C3F 120.0 . . ?
C3E C3F C3A 120.0 . . ?
C3H C3G C3L 120.0 . . ?
C3H C3G P3 118.92(7) . . ?
C3L C3G P3 120.86(7) . . ?
C3G C3H C3I 120.0 . . ?
C3J C3I C3H 120.0 . . ?
C3K C3J C3I 120.0 . . ?
C3J C3K C3L 120.0 . . ?
C3K C3L C3G 120.0 . . ?
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 C13 1.9447(19) . ?
Fe1 C13 1.9447(19) 2_556 ?
Fe1 C11 1.9454(19) 2_556 ?
Fe1 C11 1.9454(19) . ?
Fe1 C12 1.9509(19) 2_556 ?
Fe1 C12 1.951(2) . ?
C11 N11 1.149(2) . ?
C12 N12 1.152(2) . ?
C13 N13 1.149(2) . ?
Fe2 C23 1.9386(19) . ?
Fe2 C23 1.9386(19) 2_454 ?
Fe2 C22 1.9483(19) 2_454 ?
Fe2 C22 1.9483(19) . ?
Fe2 C21 1.9533(19) . ?
Fe2 C21 1.9533(19) 2_454 ?
C21 N21 1.146(2) . ?
C22 N22 1.151(2) . ?
C23 N23 1.155(2) . ?
P1 C1M 1.7853(19) . ?
P1 C1N 1.7858(18) . ?
P1 C1G 1.7893 . ?
P1 C1A 1.7980 . ?
C1A C1B 1.3900 . ?
C1A C1F 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
C1D C1E 1.3900 . ?
C1E C1F 1.3900 . ?
C1G C1H 1.3900 . ?
C1G C1L 1.3900 . ?
C1H C1I 1.3900 . ?
C1I C1J 1.3900 . ?
C1J C1K 1.3900 . ?
C1K C1L 1.3900 . ?
P2 C2M 1.785(2) . ?
P2 C2N 1.7857(19) . ?
P2 C2G 1.7857 . ?
P2 C2A 1.7997 . ?
C2A C2B 1.3900 . ?
C2A C2F 1.3900 . ?
C2B C2C 1.3900 . ?
C2C C2D 1.3900 . ?
C2D C2E 1.3900 . ?
C2E C2F 1.3900 . ?
C2G C2H 1.3900 . ?
C2G C2L 1.3900 . ?
C2H C2I 1.3900 . ?
C2I C2J 1.3900 . ?
C2J C2K 1.3900 . ?
C2K C2L 1.3900 . ?
P3 C3M 1.779(2) . ?
P3 C3N 1.7804(19) . ?
P3 C3A 1.7822(11) . ?
P3 C3G 1.7846(11) . ?
C3A C3B 1.3900 . ?
C3A C3F 1.3900 . ?
C3B C3C 1.3900 . ?
C3C C3D 1.3900 . ?
C3D C3E 1.3900 . ?
C3E C3F 1.3900 . ?
C3G C3H 1.3900 . ?
C3G C3L 1.3900 . ?
C3H C3I 1.3900 . ?
C3I C3J 1.3900 . ?
C3J C3K 1.3900 . ?
C3K C3L 1.3900 . ?
