#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032759.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_7032759
loop_
_publ_author_name
'Wang, Yong'
'Ma, Xiao'
'Hu, Shengmin'
'Wen, Yuehong'
'Xue, Zhenzhen'
'Zhu, Xiaoquan'
'Zhang, Xudong'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, crystal structures, MMCT and magnetic properties of four
 one-dimensional cyanide-bridged complexes comprised of M(II)-CN-Fe(III)
 (M = Fe, Ru, Os).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17453
_journal_page_last               17462
_journal_paper_doi               10.1039/c4dt02272f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H44 F6 Fe2 N10 O5 P'
_chemical_formula_weight         1097.60
_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                 105.667(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.747(7)
_cell_length_b                   13.494(5)
_cell_length_c                   22.504(10)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5555
_cell_measurement_theta_min      3.2726
_cell_volume                     4897(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37512
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11222
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0644
_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)+(0.0524P)²+5.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                7108
_reflns_number_total             11222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02272f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032756--7032760.cif.
;
_cod_original_cell_volume        4897(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7032759
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 0.75370(3) -0.10314(4) -0.41571(2) 0.03864(15) Uani 1 1 d . . .
Fe2 Fe 0.73096(3) 0.19833(4) -0.28255(2) 0.04116(15) Uani 1 1 d . . .
C1 C 0.7299(2) 0.0163(3) -0.38004(17) 0.0421(9) Uani 1 1 d . . .
C2 C 0.7488(2) -0.1664(3) -0.34202(18) 0.0428(9) Uani 1 1 d . . .
C26 C 0.8123(3) 0.0051(3) -0.5136(2) 0.0632(12) Uani 1 1 d . . .
H26A H 0.8657 0.0043 -0.4873 0.076 Uiso 1 1 calc R . .
C25 C 0.7985(4) 0.0508(4) -0.5719(2) 0.0783(15) Uani 1 1 d . . .
H25A H 0.8427 0.0787 -0.5837 0.094 Uiso 1 1 calc R . .
C24 C 0.7205(4) 0.0542(4) -0.6109(2) 0.0796(16) Uani 1 1 d . . .
H24A H 0.7112 0.0850 -0.6492 0.095 Uiso 1 1 calc R . .
C22 C 0.6548(3) 0.0112(4) -0.5931(2) 0.0658(13) Uani 1 1 d . . .
C23 C 0.6736(3) -0.0340(3) -0.53493(17) 0.0498(10) Uani 1 1 d . . .
C21 C 0.5697(4) 0.0097(4) -0.6295(2) 0.0788(16) Uani 1 1 d . . .
H21A H 0.5554 0.0412 -0.6676 0.095 Uiso 1 1 calc R . .
C20 C 0.5107(4) -0.0359(4) -0.6098(2) 0.0784(16) Uani 1 1 d . . .
H20A H 0.4565 -0.0352 -0.6348 0.094 Uiso 1 1 calc R . .
C18 C 0.5283(3) -0.0857(3) -0.5517(2) 0.0594(12) Uani 1 1 d . . .
C19 C 0.6105(2) -0.0820(3) -0.51425(18) 0.0483(10) Uani 1 1 d . . .
C17 C 0.4711(3) -0.1380(4) -0.5287(3) 0.0686(14) Uani 1 1 d . . .
H17A H 0.4162 -0.1434 -0.5521 0.082 Uiso 1 1 calc R . .
C16 C 0.4957(3) -0.1805(4) -0.4728(3) 0.0675(13) Uani 1 1 d . . .
H16A H 0.4578 -0.2153 -0.4573 0.081 Uiso 1 1 calc R . .
C15 C 0.5777(2) -0.1723(3) -0.4380(2) 0.0562(11) Uani 1 1 d . . .
H15A H 0.5932 -0.2020 -0.3993 0.067 Uiso 1 1 calc R . .
C14 C 0.9169(3) -0.0148(3) -0.3467(2) 0.0589(11) Uani 1 1 d . . .
H14A H 0.8885 0.0420 -0.3408 0.071 Uiso 1 1 calc R . .
C13 C 1.0027(3) -0.0192(4) -0.3200(2) 0.0687(13) Uani 1 1 d . . .
H13A H 1.0303 0.0342 -0.2973 0.082 Uiso 1 1 calc R . .
C12 C 1.0456(3) -0.1025(4) -0.3273(2) 0.0691(13) Uani 1 1 d . . .
H12A H 1.1024 -0.1063 -0.3092 0.083 Uiso 1 1 calc R . .
C10 C 1.0038(2) -0.1817(4) -0.3620(2) 0.0560(11) Uani 1 1 d . . .
C11 C 0.9181(2) -0.1711(3) -0.38771(17) 0.0442(9) Uani 1 1 d . . .
C9 C 1.0415(3) -0.2728(4) -0.3723(2) 0.0724(14) Uani 1 1 d . . .
H9A H 1.0983 -0.2812 -0.3558 0.087 Uiso 1 1 calc R . .
C8 C 0.9967(3) -0.3462(4) -0.4053(2) 0.0743(15) Uani 1 1 d . . .
H8A H 1.0231 -0.4048 -0.4107 0.089 Uiso 1 1 calc R . .
C6 C 0.9101(3) -0.3371(3) -0.4323(2) 0.0578(11) Uani 1 1 d . . .
C7 C 0.8714(2) -0.2490(3) -0.42296(17) 0.0458(9) Uani 1 1 d . . .
C5 C 0.8592(3) -0.4104(4) -0.4680(2) 0.0726(14) Uani 1 1 d . . .
H5A H 0.8817 -0.4704 -0.4759 0.087 Uiso 1 1 calc R . .
C4 C 0.7763(3) -0.3926(3) -0.4911(2) 0.0730(14) Uani 1 1 d . . .
H4A H 0.7423 -0.4404 -0.5149 0.088 Uiso 1 1 calc R . .
C3 C 0.7428(3) -0.3030(3) -0.4790(2) 0.0564(11) Uani 1 1 d . . .
H3A H 0.6862 -0.2922 -0.4954 0.068 Uiso 1 1 calc R . .
C27 C 0.5653(2) 0.2851(3) -0.32967(18) 0.0476(10) Uani 1 1 d . A .
C28 C 0.5159(3) 0.3572(3) -0.3675(2) 0.0634(12) Uani 1 1 d . . .
H28A H 0.5390 0.3976 -0.3921 0.076 Uiso 1 1 calc R . .
C29 C 0.4343(3) 0.3688(5) -0.3687(3) 0.0876(18) Uani 1 1 d . . .
H29A H 0.4029 0.4178 -0.3934 0.105 Uiso 1 1 calc R . .
C30 C 0.3978(3) 0.3086(5) -0.3337(3) 0.094(2) Uani 1 1 d . . .
H30A H 0.3421 0.3167 -0.3353 0.113 Uiso 1 1 calc R . .
C31 C 0.4439(3) 0.2375(4) -0.2968(3) 0.0816(16) Uani 1 1 d . . .
H31A H 0.4192 0.1968 -0.2735 0.098 Uiso 1 1 calc R . .
C32 C 0.5283(3) 0.2251(3) -0.2936(2) 0.0542(10) Uani 1 1 d . . .
C33 C 0.5714(3) 0.1470(3) -0.2538(2) 0.0604(12) Uani 1 1 d . A .
H33A H 0.5415 0.1106 -0.2320 0.073 Uiso 1 1 calc R . .
C34A C 0.6874(8) 0.0581(13) -0.1928(8) 0.071(4) Uani 0.62(3) 1 d P A 1
H34A H 0.6494 0.0061 -0.1884 0.085 Uiso 0.62(3) 1 calc PR A 1
H34B H 0.7028 0.0961 -0.1548 0.085 Uiso 0.62(3) 1 calc PR A 1
C34B C 0.6804(13) 0.0224(18) -0.2219(16) 0.069(6) Uani 0.38(3) 1 d P A 2
H34C H 0.6483 -0.0053 -0.1959 0.083 Uiso 0.38(3) 1 calc PR A 2
H34D H 0.6789 -0.0230 -0.2556 0.083 Uiso 0.38(3) 1 calc PR A 2
C35A C 0.7649(15) 0.0134(13) -0.2065(10) 0.071(4) Uani 0.62(3) 1 d P A 1
H35A H 0.7995 -0.0194 -0.1703 0.086 Uiso 0.62(3) 1 calc PR A 1
H35B H 0.7496 -0.0339 -0.2401 0.086 Uiso 0.62(3) 1 calc PR A 1
C35B C 0.765(2) 0.042(2) -0.1867(16) 0.063(6) Uani 0.38(3) 1 d P A 2
H35C H 0.7937 -0.0200 -0.1743 0.076 Uiso 0.38(3) 1 calc PR A 2
H35D H 0.7648 0.0788 -0.1496 0.076 Uiso 0.38(3) 1 calc PR A 2
C36 C 0.8872(3) 0.1073(3) -0.2061(2) 0.0640(12) Uani 1 1 d . A .
H36A H 0.9154 0.0620 -0.1768 0.077 Uiso 1 1 calc R . .
C37 C 0.9365(3) 0.1794(3) -0.2275(2) 0.0594(12) Uani 1 1 d . . .
C38 C 1.0229(3) 0.1781(4) -0.2010(3) 0.0852(17) Uani 1 1 d . . .
H42A H 1.0451 0.1328 -0.1697 0.102 Uiso 1 1 calc R . .
C39 C 1.0742(4) 0.2404(5) -0.2193(4) 0.100(2) Uani 1 1 d . . .
H41A H 1.1310 0.2381 -0.2005 0.120 Uiso 1 1 calc R . .
C40 C 1.0431(3) 0.3072(5) -0.2656(3) 0.0884(19) Uani 1 1 d . . .
H40A H 1.0789 0.3495 -0.2786 0.106 Uiso 1 1 calc R . .
C41 C 0.9583(3) 0.3121(4) -0.2934(2) 0.0664(13) Uani 1 1 d . . .
H39A H 0.9378 0.3579 -0.3246 0.080 Uiso 1 1 calc R . .
C42 C 0.9029(2) 0.2481(3) -0.27450(19) 0.0517(10) Uani 1 1 d . A .
C43 C 0.7210(5) -0.2392(6) -0.0448(3) 0.138(3) Uani 1 1 d . . .
H43A H 0.7350 -0.2410 -0.0834 0.207 Uiso 1 1 calc R . .
H43B H 0.6651 -0.2160 -0.0514 0.207 Uiso 1 1 calc R . .
H43C H 0.7258 -0.3045 -0.0273 0.207 Uiso 1 1 calc R . .
C44 C 0.7648(6) -0.1617(6) 0.0552(3) 0.141(3) Uani 1 1 d . . .
H44A H 0.8053 -0.1163 0.0787 0.211 Uiso 1 1 calc R . .
H44B H 0.7707 -0.2247 0.0758 0.211 Uiso 1 1 calc R . .
H44C H 0.7102 -0.1361 0.0515 0.211 Uiso 1 1 calc R . .
C45 C 0.8339(5) -0.1309(6) -0.0217(5) 0.124(3) Uani 1 1 d . . .
H45A H 0.8370 -0.1410 -0.0619 0.149 Uiso 1 1 calc R . .
C46 C 0.0123(5) 0.1745(6) -0.4521(4) 0.141(3) Uani 1 1 d . . .
H46A H -0.0411 0.2015 -0.4728 0.211 Uiso 1 1 calc R . .
H46B H 0.0061 0.1269 -0.4220 0.211 Uiso 1 1 calc R . .
H46C H 0.0357 0.1428 -0.4817 0.211 Uiso 1 1 calc R . .
C47 C 0.1506(4) 0.2309(6) -0.3870(4) 0.137(3) Uani 1 1 d . . .
H47A H 0.1786 0.2908 -0.3700 0.206 Uiso 1 1 calc R . .
H47B H 0.1794 0.2006 -0.4137 0.206 Uiso 1 1 calc R . .
H47C H 0.1494 0.1861 -0.3541 0.206 Uiso 1 1 calc R . .
C48 C 0.0409(4) 0.3473(5) -0.4256(3) 0.0935(18) Uani 1 1 d . . .
H48A H 0.0792 0.3956 -0.4071 0.112 Uiso 1 1 calc R . .
N1 N 0.7169(2) 0.0868(3) -0.35494(15) 0.0508(8) Uani 1 1 d . . .
N2 N 0.7502(2) -0.2051(3) -0.29613(16) 0.0566(9) Uani 1 1 d . . .
N6 N 0.7517(2) -0.0366(2) -0.49530(14) 0.0462(8) Uani 1 1 d . . .
N5 N 0.63530(19) -0.1241(2) -0.45747(14) 0.0443(7) Uani 1 1 d . . .
N4 N 0.87427(18) -0.0886(2) -0.38038(14) 0.0437(7) Uani 1 1 d . . .
N3 N 0.78820(19) -0.2322(2) -0.44505(14) 0.0446(7) Uani 1 1 d . . .
N7 N 0.6476(2) 0.1240(3) -0.24617(17) 0.0572(9) Uani 1 1 d . . .
N8 N 0.8081(2) 0.0998(3) -0.22392(15) 0.0538(9) Uani 1 1 d . . .
N9 N 0.7766(3) -0.1734(3) -0.00320(19) 0.0704(11) Uani 1 1 d . . .
N10 N 0.0668(3) 0.2539(4) -0.4216(2) 0.0880(14) Uani 1 1 d . . .
O1 O 0.64339(16) 0.2767(2) -0.33106(12) 0.0486(7) Uani 1 1 d . . .
O2 O 0.82337(16) 0.2545(2) -0.30345(13) 0.0538(7) Uani 1 1 d . . .
O3 O 0.8874(3) -0.0744(5) 0.0147(4) 0.165(3) Uani 1 1 d . . .
O4 O -0.0291(4) 0.3746(4) -0.4515(3) 0.1374(19) Uani 1 1 d . . .
O5 O 1.0666(3) -0.0838(4) 0.0521(2) 0.1361(18) Uani 1 1 d . . .
P1 P 0.23077(7) 0.53197(10) -0.28585(6) 0.0648(3) Uani 1 1 d D . .
F1 F 0.1679(7) 0.5214(11) -0.3505(5) 0.123(5) Uani 0.50 1 d PD B 1
F2 F 0.1585(5) 0.5447(7) -0.2532(4) 0.101(3) Uani 0.50 1 d PD B 1
F3 F 0.2972(5) 0.5475(7) -0.2216(4) 0.107(3) Uani 0.50 1 d PD B 1
F4 F 0.3048(5) 0.5206(10) -0.3165(4) 0.095(3) Uani 0.50 1 d PD B 1
F1A F 0.2099(10) 0.4902(11) -0.3531(4) 0.149(5) Uani 0.50 1 d PD B 2
F2A F 0.1354(4) 0.5311(8) -0.2926(6) 0.110(3) Uani 0.50 1 d PDU B 2
F3A F 0.3240(5) 0.5300(11) -0.2841(6) 0.111(4) Uani 0.50 1 d PDU B 2
F4A F 0.2517(10) 0.5690(10) -0.2185(4) 0.157(5) Uani 0.50 1 d PDU B 2
F5 F 0.22726(19) 0.6457(2) -0.30350(19) 0.1121(12) Uani 1 1 d DU B .
F6 F 0.2340(2) 0.4187(2) -0.26737(19) 0.1098(12) Uani 1 1 d D B .
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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 '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
C2 Fe1 C1 87.03(16) . .
C2 Fe1 N4 88.47(14) . .
C1 Fe1 N4 93.10(14) . .
C2 Fe1 N5 94.45(15) . .
C1 Fe1 N5 91.39(14) . .
N4 Fe1 N5 174.77(13) . .
C2 Fe1 N6 176.67(15) . .
C1 Fe1 N6 92.46(14) . .
N4 Fe1 N6 94.85(13) . .
N5 Fe1 N6 82.27(14) . .
C2 Fe1 N3 88.94(15) . .
C1 Fe1 N3 173.89(14) . .
N4 Fe1 N3 82.20(13) . .
N5 Fe1 N3 93.50(13) . .
N6 Fe1 N3 91.83(13) . .
O2 Fe2 O1 101.00(12) . .
O2 Fe2 N7 168.83(13) . .
O1 Fe2 N7 89.90(14) . .
O2 Fe2 N8 90.23(14) . .
O1 Fe2 N8 168.77(14) . .
N7 Fe2 N8 78.87(15) . .
O2 Fe2 N2 90.79(13) . 2_654
O1 Fe2 N2 93.14(13) . 2_654
N7 Fe2 N2 86.12(14) . 2_654
N8 Fe2 N2 86.37(14) . 2_654
O2 Fe2 N1 91.23(13) . .
O1 Fe2 N1 92.52(12) . .
N7 Fe2 N1 90.73(14) . .
N8 Fe2 N1 87.47(13) . .
N2 Fe2 N1 173.52(13) 2_654 .
N1 C1 Fe1 176.1(3) . .
N2 C2 Fe1 176.5(4) . .
N6 C26 C25 122.0(5) . .
N6 C26 H26A 119.0 . .
C25 C26 H26A 119.0 . .
C24 C25 C26 120.1(5) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C25 C24 C22 119.6(5) . .
C25 C24 H24A 120.2 . .
C22 C24 H24A 120.2 . .
C24 C22 C23 117.0(5) . .
C24 C22 C21 125.4(5) . .
C23 C22 C21 117.6(5) . .
N6 C23 C22 123.6(4) . .
N6 C23 C19 116.0(3) . .
C22 C23 C19 120.3(4) . .
C20 C21 C22 121.7(5) . .
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 . .
C21 C20 C18 122.1(5) . .
C21 C20 H20A 118.9 . .
C18 C20 H20A 118.9 . .
C17 C18 C19 117.0(4) . .
C17 C18 C20 125.8(5) . .
C19 C18 C20 117.2(5) . .
N5 C19 C18 123.3(4) . .
N5 C19 C23 115.7(3) . .
C18 C19 C23 121.0(4) . .
C16 C17 C18 119.7(4) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C17 C16 C15 120.0(5) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
N5 C15 C16 123.2(4) . .
N5 C15 H15A 118.4 . .
C16 C15 H15A 118.4 . .
N4 C14 C13 122.8(4) . .
N4 C14 H14A 118.6 . .
C13 C14 H14A 118.6 . .
C12 C13 C14 119.6(4) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C12 C10 119.8(4) . .
C13 C12 H12A 120.1 . .
C10 C12 H12A 120.1 . .
C12 C10 C11 117.1(4) . .
C12 C10 C9 125.0(4) . .
C11 C10 C9 118.0(4) . .
N4 C11 C10 123.8(4) . .
N4 C11 C7 116.0(3) . .
C10 C11 C7 120.2(4) . .
C8 C9 C10 121.3(4) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C9 C8 C6 121.9(4) . .
C9 C8 H8A 119.0 . .
C6 C8 H8A 119.0 . .
C7 C6 C5 116.7(4) . .
C7 C6 C8 118.1(4) . .
C5 C6 C8 125.2(4) . .
N3 C7 C6 123.8(4) . .
N3 C7 C11 115.8(3) . .
C6 C7 C11 120.5(4) . .
C4 C5 C6 119.4(4) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
N3 C3 C4 122.6(4) . .
N3 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
O1 C27 C32 124.0(4) . .
O1 C27 C28 118.0(4) . .
C32 C27 C28 118.0(4) . .
C29 C28 C27 120.7(5) . .
C29 C28 H28A 119.6 . .
C27 C28 H28A 119.6 . .
C28 C29 C30 121.0(5) . .
C28 C29 H29A 119.5 . .
C30 C29 H29A 119.5 . .
C31 C30 C29 119.7(5) . .
C31 C30 H30A 120.2 . .
C29 C30 H30A 120.2 . .
C30 C31 C32 120.7(6) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 119.6 . .
C27 C32 C31 119.8(5) . .
C27 C32 C33 123.7(4) . .
C31 C32 C33 116.5(5) . .
N7 C33 C32 125.0(4) . .
N7 C33 H33A 117.5 . .
C32 C33 H33A 117.5 . .
N7 C34A C35A 106.8(13) . .
N7 C34A H34A 110.4 . .
C35A C34A H34A 110.4 . .
N7 C34A H34B 110.4 . .
C35A C34A H34B 110.4 . .
H34A C34A H34B 108.6 . .
C35B C34B N7 104(2) . .
C35B C34B H34C 111.0 . .
N7 C34B H34C 111.0 . .
C35B C34B H34D 111.0 . .
N7 C34B H34D 111.0 . .
H34C C34B H34D 109.0 . .
N8 C35A C34A 104.1(14) . .
N8 C35A H35A 110.9 . .
C34A C35A H35A 110.9 . .
N8 C35A H35B 110.9 . .
C34A C35A H35B 110.9 . .
H35A C35A H35B 108.9 . .
C34B C35B N8 110(2) . .
C34B C35B H35C 109.6 . .
N8 C35B H35C 109.6 . .
C34B C35B H35D 109.6 . .
N8 C35B H35D 109.6 . .
H35C C35B H35D 108.1 . .
N8 C36 C37 125.9(4) . .
N8 C36 H36A 117.0 . .
C37 C36 H36A 117.0 . .
C42 C37 C38 118.9(5) . .
C42 C37 C36 123.2(4) . .
C38 C37 C36 117.8(5) . .
C39 C38 C37 122.1(6) . .
C39 C38 H42A 118.9 . .
C37 C38 H42A 118.9 . .
C38 C39 C40 120.1(6) . .
C38 C39 H41A 120.0 . .
C40 C39 H41A 120.0 . .
C39 C40 C41 120.4(6) . .
C39 C40 H40A 119.8 . .
C41 C40 H40A 119.8 . .
C40 C41 C42 120.7(5) . .
C40 C41 H39A 119.7 . .
C42 C41 H39A 119.7 . .
O2 C42 C37 124.1(4) . .
O2 C42 C41 118.0(4) . .
C37 C42 C41 117.9(4) . .
N9 C43 H43A 109.5 . .
N9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N9 C44 H44A 109.5 . .
N9 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N9 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N9 C45 O3 120.9(8) . .
N9 C45 H45A 119.6 . .
O3 C45 H45A 119.6 . .
N10 C46 H46A 109.5 . .
N10 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N10 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N10 C47 H47A 109.5 . .
N10 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N10 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O4 C48 N10 125.0(7) . .
O4 C48 H48A 117.5 . .
N10 C48 H48A 117.5 . .
C1 N1 Fe2 159.2(3) . .
C2 N2 Fe2 167.2(3) . 2_644
C26 N6 C23 117.7(4) . .
C26 N6 Fe1 130.1(3) . .
C23 N6 Fe1 112.2(3) . .
C15 N5 C19 116.7(3) . .
C15 N5 Fe1 129.6(3) . .
C19 N5 Fe1 113.7(3) . .
C14 N4 C11 116.9(3) . .
C14 N4 Fe1 129.5(3) . .
C11 N4 Fe1 113.3(2) . .
C3 N3 C7 117.4(3) . .
C3 N3 Fe1 130.1(3) . .
C7 N3 Fe1 112.4(2) . .
C33 N7 C34A 117.6(6) . .
C33 N7 C34B 121.1(8) . .
C34A N7 C34B 30.5(8) . .
C33 N7 Fe2 126.0(3) . .
C34A N7 Fe2 113.9(5) . .
C34B N7 Fe2 111.3(8) . .
C36 N8 C35B 119.4(13) . .
C36 N8 C35A 121.2(9) . .
C35B N8 C35A 23.1(10) . .
C36 N8 Fe2 124.5(3) . .
C35B N8 Fe2 112.7(12) . .
C35A N8 Fe2 114.2(9) . .
C45 N9 C44 124.5(7) . .
C45 N9 C43 118.5(7) . .
C44 N9 C43 117.0(6) . .
C48 N10 C47 119.5(6) . .
C48 N10 C46 121.1(6) . .
C47 N10 C46 119.4(6) . .
C27 O1 Fe2 130.6(3) . .
C42 O2 Fe2 129.5(3) . .
F4A P1 F3A 91.2(7) . .
F4A P1 F1 149.9(7) . .
F3A P1 F1 116.4(7) . .
F4A P1 F2A 93.1(7) . .
F3A P1 F2A 175.8(7) . .
F1 P1 F2A 59.5(7) . .
F4A P1 F1A 177.7(8) . .
F3A P1 F1A 88.8(7) . .
F1 P1 F1A 31.1(6) . .
F2A P1 F1A 87.0(7) . .
F4A P1 F6 94.1(6) . .
F3A P1 F6 90.8(5) . .
F1 P1 F6 97.1(6) . .
F2A P1 F6 88.9(4) . .
F1A P1 F6 83.6(6) . .
F4A P1 F4 117.5(7) . .
F3A P1 F4 26.7(5) . .
F1 P1 F4 89.8(6) . .
F2A P1 F4 149.1(6) . .
F1A P1 F4 62.5(7) . .
F6 P1 F4 92.6(5) . .
F4A P1 F3 30.9(6) . .
F3A P1 F3 61.6(5) . .
F1 P1 F3 176.8(8) . .
F2A P1 F3 122.5(6) . .
F1A P1 F3 148.3(7) . .
F6 P1 F3 85.5(4) . .
F4 P1 F3 88.3(5) . .
F4A P1 F5 85.2(6) . .
F3A P1 F5 89.5(5) . .
F1 P1 F5 83.4(6) . .
F2A P1 F5 90.9(4) . .
F1A P1 F5 97.1(6) . .
F6 P1 F5 179.2(2) . .
F4 P1 F5 88.0(5) . .
F3 P1 F5 94.0(4) . .
F4A P1 F2 60.6(6) . .
F3A P1 F2 151.5(6) . .
F1 P1 F2 92.0(6) . .
F2A P1 F2 32.7(4) . .
F1A P1 F2 119.3(7) . .
F6 P1 F2 87.6(4) . .
F4 P1 F2 178.2(6) . .
F3 P1 F2 89.9(5) . .
F5 P1 F2 91.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.886(4) .
Fe1 C1 1.890(4) .
Fe1 N4 1.970(3) .
Fe1 N5 1.972(3) .
Fe1 N6 1.996(3) .
Fe1 N3 2.002(3) .
Fe2 O2 1.893(3) .
Fe2 O1 1.896(3) .
Fe2 N7 2.060(4) .
Fe2 N8 2.063(3) .
Fe2 N2 2.152(4) 2_654
Fe2 N1 2.183(3) .
C1 N1 1.157(5) .
C2 N2 1.152(5) .
C26 N6 1.320(5) .
C26 C25 1.410(7) .
C26 H26A 0.9300 .
C25 C24 1.364(7) .
C25 H25A 0.9300 .
C24 C22 1.395(7) .
C24 H24A 0.9300 .
C22 C23 1.401(6) .
C22 C21 1.439(7) .
C23 N6 1.369(5) .
C23 C19 1.421(6) .
C21 C20 1.336(8) .
C21 H21A 0.9300 .
C20 C18 1.430(7) .
C20 H20A 0.9300 .
C18 C17 1.396(7) .
C18 C19 1.408(5) .
C19 N5 1.357(5) .
C17 C16 1.342(7) .
C17 H17A 0.9300 .
C16 C15 1.390(6) .
C16 H16A 0.9300 .
C15 N5 1.332(5) .
C15 H15A 0.9300 .
C14 N4 1.336(5) .
C14 C13 1.400(6) .
C14 H14A 0.9300 .
C13 C12 1.368(7) .
C13 H13A 0.9300 .
C12 C10 1.395(6) .
C12 H12A 0.9300 .
C10 C11 1.402(5) .
C10 C9 1.429(6) .
C11 N4 1.368(5) .
C11 C7 1.418(5) .
C9 C8 1.340(7) .
C9 H9A 0.9300 .
C8 C6 1.418(6) .
C8 H8A 0.9300 .
C6 C7 1.397(5) .
C6 C5 1.408(6) .
C7 N3 1.367(5) .
C5 C4 1.365(6) .
C5 H5A 0.9300 .
C4 C3 1.391(6) .
C4 H4A 0.9300 .
C3 N3 1.328(5) .
C3 H3A 0.9300 .
C27 O1 1.321(4) .
C27 C32 1.404(6) .
C27 C28 1.406(6) .
C28 C29 1.370(7) .
C28 H28A 0.9300 .
C29 C30 1.383(8) .
C29 H29A 0.9300 .
C30 C31 1.363(8) .
C30 H30A 0.9300 .
C31 C32 1.406(6) .
C31 H31A 0.9300 .
C32 C33 1.445(6) .
C33 N7 1.278(5) .
C33 H33A 0.9300 .
C34A N7 1.499(11) .
C34A C35A 1.54(3) .
C34A H34A 0.9700 .
C34A H34B 0.9700 .
C34B C35B 1.45(5) .
C34B N7 1.522(19) .
C34B H34C 0.9700 .
C34B H34D 0.9700 .
C35A N8 1.48(2) .
C35A H35A 0.9700 .
C35A H35B 0.9700 .
C35B N8 1.47(3) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36 N8 1.280(5) .
C36 C37 1.439(7) .
C36 H36A 0.9300 .
C37 C42 1.405(6) .
C37 C38 1.408(6) .
C38 C39 1.344(8) .
C38 H42A 0.9300 .
C39 C40 1.371(9) .
C39 H41A 0.9300 .
C40 C41 1.389(7) .
C40 H40A 0.9300 .
C41 C42 1.414(6) .
C41 H39A 0.9300 .
C42 O2 1.319(5) .
C43 N9 1.435(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N9 1.390(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N9 1.281(8) .
C45 O3 1.287(9) .
C45 H45A 0.9300 .
C46 N10 1.454(8) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N10 1.444(7) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O4 1.216(7) .
C48 N10 1.328(7) .
C48 H48A 0.9300 .
N2 Fe2 2.152(4) 2_644
P1 F4A 1.544(8) .
P1 F3A 1.551(7) .
P1 F1 1.555(8) .
P1 F2A 1.562(7) .
P1 F1A 1.563(8) .
P1 F6 1.581(3) .
P1 F4 1.581(7) .
P1 F3 1.582(6) .
P1 F5 1.583(3) .
P1 F2 1.586(6) .
