#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339175.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_4339175
loop_
_publ_author_name
'Roy, Mithun'
'Pathak, Biswarup'
'Patra, Ashis K.'
'Jemmis, Eluvathingal D.'
'Nethaji, Munirathinam'
'Chakravarty, Akhil R.'
_publ_section_title
;
 New insights into the visible-light-induced DNA cleavage activity of
 dipyridoquinoxaline complexes of bivalent 3d-metal ions.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11122
_journal_page_last               11132
_journal_paper_doi               10.1021/ic701450a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C43 H28.50 F12 Fe N12.50 O1 P2'
_chemical_formula_sum            'C43 H28.5 F12 Fe N12.5 O P2'
_chemical_formula_weight         1082.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 96.970(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.625(7)
_cell_length_b                   43.089(17)
_cell_length_c                   21.573(8)
_cell_measurement_temperature    293(2)
_cell_volume                     18108(12)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.1326
_diffrn_reflns_av_sigmaI/netI    0.1452
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64499
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         16040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1443P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2731
_reflns_number_gt                6807
_reflns_number_total             16040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701450a-file001.cif
_cod_data_source_block           arcMdpq1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C43 H28.50 F12 Fe N12.50 O1 P2'
_cod_database_code               4339175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.82314(5) 0.14197(2) 0.49255(4) 0.0456(3) Uani 1 1 d .
Fe2 Fe 0.35426(5) 0.10338(2) 0.49603(5) 0.0439(3) Uani 1 1 d .
N1 N 0.9165(3) 0.14395(14) 0.4700(3) 0.0474(15) Uani 1 1 d .
N2 N 0.8665(3) 0.16258(14) 0.5696(3) 0.0507(15) Uani 1 1 d .
N3 N 1.1440(4) 0.17976(16) 0.5526(3) 0.0628(18) Uani 1 1 d .
N4 N 1.0871(4) 0.20253(16) 0.6576(3) 0.072(2) Uani 1 1 d .
N5 N 0.8389(3) 0.10108(13) 0.5340(2) 0.0459(14) Uani 1 1 d .
N6 N 0.7329(3) 0.13745(13) 0.5250(2) 0.0463(15) Uani 1 1 d .
N7 N 0.7361(4) 0.03397(16) 0.6769(3) 0.076(2) Uani 1 1 d .
N8 N 0.6162(4) 0.07080(17) 0.6577(3) 0.0691(19) Uani 1 1 d .
N9 N 0.8000(3) 0.18193(13) 0.4511(3) 0.0476(15) Uani 1 1 d .
N10 N 0.7771(3) 0.12560(13) 0.4113(3) 0.0456(14) Uani 1 1 d .
N11 N 0.6525(4) 0.22321(16) 0.2739(3) 0.075(2) Uani 1 1 d .
N12 N 0.6227(4) 0.16177(15) 0.2349(3) 0.073(2) Uani 1 1 d .
N13 N 0.4403(3) 0.10420(12) 0.4582(3) 0.0420(14) Uani 1 1 d .
N14 N 0.3942(3) 0.06519(12) 0.5353(2) 0.0403(13) Uani 1 1 d .
N15 N 0.6561(3) 0.04908(14) 0.4683(3) 0.0550(16) Uani 1 1 d .
N16 N 0.6086(4) 0.00780(14) 0.5544(3) 0.0566(16) Uani 1 1 d .
N17 N 0.3247(3) 0.14490(14) 0.4639(3) 0.0528(16) Uani 1 1 d .
N18 N 0.3993(3) 0.12822(13) 0.5671(3) 0.0474(15) Uani 1 1 d .
N19 N 0.3498(4) 0.2526(2) 0.5227(4) 0.090(2) Uani 1 1 d .
N20 N 0.4444(5) 0.23489(19) 0.6269(4) 0.091(2) Uani 1 1 d .
N21 N 0.3058(3) 0.07981(13) 0.4252(3) 0.0471(15) Uani 1 1 d .
N22 N 0.2653(3) 0.09940(12) 0.5292(3) 0.0468(15) Uani 1 1 d .
N23 N 0.0392(4) 0.0560(2) 0.4720(4) 0.089(2) Uani 1 1 d .
N24 N 0.0861(4) 0.03016(19) 0.3647(4) 0.087(2) Uani 1 1 d .
N25 N 0.0213(8) 0.1095(3) 0.6650(6) 0.160(5) Uani 1 1 d .
C1 C 0.9407(4) 0.13351(18) 0.4185(4) 0.065(2) Uani 1 1 d .
H1 H 0.9101 0.1245 0.3873 0.078 Uiso 1 1 calc R
C2 C 1.0090(4) 0.1354(2) 0.4093(4) 0.072(3) Uani 1 1 d .
H2 H 1.0235 0.1276 0.3730 0.087 Uiso 1 1 calc R
C3 C 1.0552(5) 0.1490(2) 0.4537(4) 0.070(2) Uani 1 1 d .
H3 H 1.1012 0.1506 0.4475 0.084 Uiso 1 1 calc R
C4 C 1.0327(4) 0.16032(16) 0.5085(4) 0.054(2) Uani 1 1 d .
C5 C 1.0768(4) 0.17566(18) 0.5599(4) 0.059(2) Uani 1 1 d .
C6 C 1.1799(5) 0.1949(2) 0.5957(6) 0.081(3) Uani 1 1 d .
H6 H 1.2261 0.1981 0.5922 0.097 Uiso 1 1 calc R
C7 C 1.1539(5) 0.2067(2) 0.6468(5) 0.080(3) Uani 1 1 d .
H7 H 1.1829 0.2181 0.6756 0.095 Uiso 1 1 calc R
C8 C 1.0490(4) 0.18715(18) 0.6111(4) 0.058(2) Uani 1 1 d .
C9 C 0.9766(4) 0.18254(17) 0.6172(3) 0.053(2) Uani 1 1 d .
C10 C 0.9450(5) 0.1932(2) 0.6672(4) 0.071(2) Uani 1 1 d .
H10 H 0.9698 0.2043 0.6993 0.086 Uiso 1 1 calc R
C11 C 0.8772(5) 0.1872(2) 0.6685(4) 0.080(3) Uani 1 1 d .
H11 H 0.8564 0.1931 0.7032 0.096 Uiso 1 1 calc R
C12 C 0.8385(4) 0.17247(18) 0.6190(3) 0.058(2) Uani 1 1 d .
H12 H 0.7918 0.1695 0.6204 0.070 Uiso 1 1 calc R
C13 C 0.9351(4) 0.16755(16) 0.5693(3) 0.0455(17) Uani 1 1 d .
C14 C 0.9635(4) 0.15684(17) 0.5143(3) 0.0464(18) Uani 1 1 d .
C15 C 0.8948(4) 0.0829(2) 0.5380(4) 0.063(2) Uani 1 1 d .
H15 H 0.9308 0.0885 0.5159 0.075 Uiso 1 1 calc R
C16 C 0.9008(4) 0.0560(2) 0.5743(4) 0.069(2) Uani 1 1 d .
H16 H 0.9401 0.0438 0.5759 0.082 Uiso 1 1 calc R
C17 C 0.8493(5) 0.04765(19) 0.6073(4) 0.069(2) Uani 1 1 d .
H17 H 0.8532 0.0300 0.6322 0.083 Uiso 1 1 calc R
C18 C 0.7900(4) 0.06606(18) 0.6031(3) 0.0522(19) Uani 1 1 d .
C19 C 0.7299(5) 0.05930(19) 0.6372(3) 0.056(2) Uani 1 1 d .
C20 C 0.6821(6) 0.0293(2) 0.7070(5) 0.083(3) Uani 1 1 d .
H20 H 0.6841 0.0137 0.7370 0.100 Uiso 1 1 calc R
C21 C 0.6230(6) 0.0466(3) 0.6953(4) 0.084(3) Uani 1 1 d .
H21 H 0.5855 0.0409 0.7153 0.101 Uiso 1 1 calc R
C22 C 0.6722(4) 0.07726(18) 0.6281(3) 0.0504(19) Uani 1 1 d .
C23 C 0.6702(4) 0.10411(17) 0.5876(3) 0.0462(18) Uani 1 1 d .
C24 C 0.6143(4) 0.12408(19) 0.5780(4) 0.059(2) Uani 1 1 d .
H24 H 0.5748 0.1198 0.5963 0.071 Uiso 1 1 calc R
C25 C 0.6169(4) 0.1503(2) 0.5414(4) 0.063(2) Uani 1 1 d .
H25 H 0.5792 0.1634 0.5336 0.076 Uiso 1 1 calc R
C26 C 0.6781(4) 0.15652(18) 0.5164(3) 0.0533(19) Uani 1 1 d .
H26 H 0.6811 0.1745 0.4930 0.064 Uiso 1 1 calc R
C27 C 0.7283(4) 0.11160(16) 0.5593(3) 0.0420(17) Uani 1 1 d .
C28 C 0.7869(4) 0.09204(16) 0.5666(3) 0.0427(17) Uani 1 1 d .
C29 C 0.8169(4) 0.21124(18) 0.4689(4) 0.061(2) Uani 1 1 d .
H29 H 0.8462 0.2143 0.5056 0.073 Uiso 1 1 calc R
C30 C 0.7924(5) 0.23652(18) 0.4352(4) 0.070(2) Uani 1 1 d .
H30 H 0.8056 0.2562 0.4498 0.084 Uiso 1 1 calc R
C31 C 0.7502(4) 0.23414(18) 0.3820(4) 0.061(2) Uani 1 1 d .
H31 H 0.7344 0.2517 0.3596 0.073 Uiso 1 1 calc R
C32 C 0.7309(4) 0.20469(16) 0.3613(3) 0.0462(18) Uani 1 1 d .
C33 C 0.6822(4) 0.19851(18) 0.3051(3) 0.0524(19) Uani 1 1 d .
C34 C 0.6069(5) 0.2168(2) 0.2269(4) 0.081(3) Uani 1 1 d .
H34 H 0.5838 0.2330 0.2050 0.097 Uiso 1 1 calc R
C35 C 0.5912(5) 0.1860(2) 0.2080(4) 0.091(3) Uani 1 1 d .
H35 H 0.5569 0.1828 0.1750 0.109 Uiso 1 1 calc R
C36 C 0.6674(4) 0.16774(19) 0.2865(3) 0.056(2) Uani 1 1 d .
C37 C 0.7001(4) 0.14144(17) 0.3201(3) 0.0480(18) Uani 1 1 d .
C38 C 0.6929(4) 0.11039(17) 0.3028(3) 0.0528(19) Uani 1 1 d .
H38 H 0.6646 0.1049 0.2668 0.063 Uiso 1 1 calc R
C39 C 0.7269(4) 0.08826(17) 0.3383(3) 0.053(2) Uani 1 1 d .
H39 H 0.7230 0.0676 0.3260 0.064 Uiso 1 1 calc R
C40 C 0.7677(4) 0.09621(16) 0.3928(3) 0.0507(19) Uani 1 1 d .
H40 H 0.7893 0.0805 0.4174 0.061 Uiso 1 1 calc R
C41 C 0.7446(3) 0.14801(14) 0.3750(3) 0.0365(16) Uani 1 1 d .
C42 C 0.7585(4) 0.17901(17) 0.3954(3) 0.0464(18) Uani 1 1 d .
C43 C 0.4618(4) 0.12385(17) 0.4168(3) 0.054(2) Uani 1 1 d .
H43 H 0.4328 0.1401 0.4025 0.065 Uiso 1 1 calc R
C44 C 0.5240(4) 0.12161(17) 0.3941(4) 0.058(2) Uani 1 1 d .
H44 H 0.5358 0.1359 0.3650 0.070 Uiso 1 1 calc R
C45 C 0.5689(4) 0.09816(16) 0.4145(3) 0.0525(19) Uani 1 1 d .
H45 H 0.6115 0.0965 0.3998 0.063 Uiso 1 1 calc R
C46 C 0.5489(3) 0.07681(15) 0.4579(3) 0.0418(17) Uani 1 1 d .
C47 C 0.5926(4) 0.05166(16) 0.4853(3) 0.0462(18) Uani 1 1 d .
C48 C 0.6943(4) 0.02634(18) 0.4944(4) 0.054(2) Uani 1 1 d .
H48 H 0.7391 0.0241 0.4850 0.065 Uiso 1 1 calc R
C49 C 0.6698(4) 0.00567(19) 0.5355(4) 0.057(2) Uani 1 1 d .
H49 H 0.6981 -0.0106 0.5506 0.068 Uiso 1 1 calc R
C50 C 0.5675(3) 0.03160(15) 0.5291(3) 0.0407(16) Uani 1 1 d .
C51 C 0.5005(3) 0.03489(15) 0.5476(3) 0.0416(17) Uani 1 1 d .
C52 C 0.4729(4) 0.01604(16) 0.5910(3) 0.053(2) Uani 1 1 d .
H52 H 0.4986 -0.0002 0.6102 0.063 Uiso 1 1 calc R
C53 C 0.4078(4) 0.02155(17) 0.6049(3) 0.054(2) Uani 1 1 d .
H53 H 0.3892 0.0091 0.6337 0.064 Uiso 1 1 calc R
C54 C 0.3691(4) 0.04591(16) 0.5759(3) 0.0507(19) Uani 1 1 d .
H54 H 0.3245 0.0489 0.5849 0.061 Uiso 1 1 calc R
C55 C 0.4593(3) 0.05957(14) 0.5212(3) 0.0372(16) Uani 1 1 d .
C56 C 0.4841(3) 0.08057(14) 0.4773(3) 0.0356(15) Uani 1 1 d .
C57 C 0.2850(4) 0.1525(2) 0.4112(4) 0.068(2) Uani 1 1 d .
H57 H 0.2671 0.1369 0.3841 0.081 Uiso 1 1 calc R
C58 C 0.2702(5) 0.1838(2) 0.3963(4) 0.076(3) Uani 1 1 d .
H58 H 0.2426 0.1887 0.3594 0.091 Uiso 1 1 calc R
C59 C 0.2955(5) 0.2068(2) 0.4350(5) 0.078(3) Uani 1 1 d .
H59 H 0.2860 0.2274 0.4245 0.093 Uiso 1 1 calc R
C60 C 0.3355(4) 0.19970(18) 0.4902(4) 0.061(2) Uani 1 1 d .
C61 C 0.3666(5) 0.22247(19) 0.5343(5) 0.068(2) Uani 1 1 d .
C62 C 0.3807(7) 0.2722(2) 0.5627(6) 0.103(4) Uani 1 1 d .
H62 H 0.3696 0.2931 0.5573 0.123 Uiso 1 1 calc R
C63 C 0.4295(7) 0.2643(3) 0.6135(6) 0.105(4) Uani 1 1 d .
H63 H 0.4516 0.2799 0.6381 0.126 Uiso 1 1 calc R
C64 C 0.4117(4) 0.21356(19) 0.5861(4) 0.062(2) Uani 1 1 d .
C65 C 0.4251(4) 0.18160(18) 0.5992(4) 0.057(2) Uani 1 1 d .
C66 C 0.4684(5) 0.1704(2) 0.6513(4) 0.070(2) Uani 1 1 d .
H66 H 0.4926 0.1842 0.6791 0.084 Uiso 1 1 calc R
C67 C 0.4744(4) 0.1394(2) 0.6602(4) 0.063(2) Uani 1 1 d .
H67 H 0.5024 0.1318 0.6948 0.076 Uiso 1 1 calc R
C68 C 0.4398(4) 0.11895(19) 0.6190(4) 0.054(2) Uani 1 1 d .
H68 H 0.4443 0.0978 0.6271 0.064 Uiso 1 1 calc R
C69 C 0.3931(4) 0.15930(18) 0.5579(4) 0.0527(19) Uani 1 1 d .
C70 C 0.3498(4) 0.16858(17) 0.5033(4) 0.0485(18) Uani 1 1 d .
C71 C 0.3271(4) 0.06958(17) 0.3728(3) 0.0523(19) Uani 1 1 d .
H71 H 0.3715 0.0748 0.3657 0.063 Uiso 1 1 calc R
C72 C 0.2893(4) 0.05208(19) 0.3285(4) 0.061(2) Uani 1 1 d .
H72 H 0.3081 0.0453 0.2933 0.073 Uiso 1 1 calc R
C73 C 0.2230(5) 0.04463(19) 0.3366(4) 0.063(2) Uani 1 1 d .
H73 H 0.1961 0.0330 0.3066 0.076 Uiso 1 1 calc R
C74 C 0.1960(4) 0.05470(17) 0.3910(4) 0.053(2) Uani 1 1 d .
C75 C 0.1282(4) 0.04873(19) 0.4055(4) 0.061(2) Uani 1 1 d .
C76 C 0.0233(5) 0.0247(2) 0.3806(6) 0.098(4) Uani 1 1 d .
H76 H -0.0055 0.0111 0.3562 0.117 Uiso 1 1 calc R
C77 C -0.0010(5) 0.0387(3) 0.4330(7) 0.114(4) Uani 1 1 d .
H77 H -0.0463 0.0356 0.4400 0.136 Uiso 1 1 calc R
C78 C 0.1037(4) 0.06088(19) 0.4587(4) 0.060(2) Uani 1 1 d .
C79 C 0.1502(4) 0.07904(17) 0.5034(4) 0.0525(19) Uani 1 1 d .
C80 C 0.1311(4) 0.09163(19) 0.5580(4) 0.062(2) Uani 1 1 d .
H80 H 0.0865 0.0894 0.5678 0.074 Uiso 1 1 calc R
C81 C 0.1788(4) 0.10718(19) 0.5964(4) 0.065(2) Uani 1 1 d .
H81 H 0.1668 0.1158 0.6330 0.078 Uiso 1 1 calc R
C82 C 0.2449(4) 0.11038(18) 0.5819(4) 0.060(2) Uani 1 1 d .
H82 H 0.2768 0.1206 0.6101 0.072 Uiso 1 1 calc R
C83 C 0.2171(4) 0.08359(16) 0.4905(4) 0.0487(18) Uani 1 1 d .
C84 C 0.2394(3) 0.07211(15) 0.4327(3) 0.0441(17) Uani 1 1 d .
C85 C 0.0637(9) 0.1014(5) 0.7082(8) 0.162(7) Uani 1 1 d .
C86 C 0.1145(9) 0.0906(6) 0.7532(7) 0.220(10) Uani 1 1 d .
P1 P 1.1252(4) 0.13998(16) 0.2701(3) 0.1033(19) Uiso 0.50 1 d P
F11 F 1.0455(8) 0.1351(3) 0.2602(7) 0.146(5) Uiso 0.50 1 d P
F12 F 1.1303(9) 0.1175(4) 0.3221(8) 0.157(6) Uiso 0.50 1 d P
F13 F 1.1844(19) 0.1262(8) 0.2936(16) 0.306(14) Uiso 0.50 1 d P
F14 F 1.1169(13) 0.1619(6) 0.2141(13) 0.256(11) Uiso 0.50 1 d P
F15 F 1.1171(8) 0.1666(4) 0.3184(8) 0.164(6) Uiso 0.50 1 d P
F16 F 1.1316(9) 0.1143(4) 0.2234(9) 0.178(6) Uiso 0.50 1 d P
P2 P 0.81513(12) 0.00517(6) 0.86717(13) 0.0733(7) Uani 1 1 d .
F21 F 0.7413(3) -0.00873(14) 0.8489(4) 0.134(3) Uani 1 1 d .
F22 F 0.7894(3) 0.02020(15) 0.9272(3) 0.128(2) Uani 1 1 d .
F23 F 0.8899(3) 0.01854(14) 0.8880(3) 0.119(2) Uani 1 1 d .
F24 F 0.8406(5) -0.0087(2) 0.8092(4) 0.188(4) Uani 1 1 d .
F25 F 0.8336(3) -0.02550(13) 0.9041(3) 0.120(2) Uani 1 1 d .
F26 F 0.7931(4) 0.03646(15) 0.8339(4) 0.149(3) Uani 1 1 d .
P3 P 0.53904(12) 0.22519(5) 0.44113(11) 0.0624(6) Uani 1 1 d .
F31 F 0.4923(6) 0.1999(3) 0.4576(5) 0.174(4) Uiso 0.80 1 d P
F32 F 0.5225(6) 0.2551(2) 0.4717(5) 0.220(5) Uani 1 1 d .
F33 F 0.6060(9) 0.2421(4) 0.4322(7) 0.217(6) Uiso 0.80 1 d P
F34 F 0.5665(6) 0.19595(18) 0.4110(4) 0.202(4) Uani 1 1 d .
F35 F 0.5226(6) 0.2327(3) 0.3692(5) 0.175(4) Uiso 0.80 1 d P
F36 F 0.5810(7) 0.2171(3) 0.5053(6) 0.181(4) Uiso 0.80 1 d P
F36A F 0.4588(9) 0.2312(4) 0.4212(8) 0.043(4) Uiso 0.20 1 d P
F31A F 0.5286(12) 0.2171(5) 0.5104(9) 0.057(5) Uiso 0.20 1 d P
F33A F 0.6154(8) 0.2186(3) 0.4631(7) 0.023(3) Uiso 0.20 1 d P
F35A F 0.5813(12) 0.2537(5) 0.4185(10) 0.051(6) Uiso 0.20 1 d P
P4 P 0.30077(17) 0.15815(10) 0.75082(13) 0.1148(13) Uani 1 1 d .
F41 F 0.2236(4) 0.15173(18) 0.7169(4) 0.149(3) Uani 1 1 d .
F42 F 0.2733(4) 0.1879(2) 0.7744(4) 0.168(3) Uani 1 1 d .
F43 F 0.3717(4) 0.1590(4) 0.7803(4) 0.254(7) Uani 1 1 d .
F44 F 0.3191(6) 0.1235(3) 0.7235(4) 0.228(5) Uani 1 1 d .
F45 F 0.3146(4) 0.1707(2) 0.6883(3) 0.173(4) Uani 1 1 d .
F46 F 0.2755(5) 0.1391(2) 0.8074(3) 0.175(3) Uani 1 1 d .
P5 P 0.5000 -0.04412(7) 0.7500 0.0584(8) Uiso 1 2 d S
F51 F 0.4352(5) -0.0448(3) 0.7112(6) 0.264(6) Uani 1 1 d .
F52 F 0.5224(7) -0.0432(2) 0.6850(4) 0.214(5) Uani 1 1 d .
F53 F 0.5000 -0.0783(4) 0.7500 0.224(6) Uiso 1 2 d S
F54 F 0.5000 -0.0084(3) 0.7500 0.163(4) Uiso 1 2 d S
O1 O 0.1888(12) 0.2440(3) 0.2861(11) 0.332(13) Uani 1 1 d .
O2 O 0.3967(11) 0.2496(6) 0.7829(9) 0.346(12) 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'
F F 0.0171 0.0103 '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
N1 Fe1 N9 91.2(2) . .
N1 Fe1 N2 82.5(2) . .
N9 Fe1 N2 92.4(2) . .
N1 Fe1 N5 92.9(2) . .
N9 Fe1 N5 175.7(2) . .
N2 Fe1 N5 89.6(2) . .
N1 Fe1 N6 173.0(2) . .
N9 Fe1 N6 94.6(2) . .
N2 Fe1 N6 93.3(2) . .
N5 Fe1 N6 81.4(2) . .
N1 Fe1 N10 97.8(2) . .
N9 Fe1 N10 81.7(2) . .
N2 Fe1 N10 174.0(2) . .
N5 Fe1 N10 96.3(2) . .
N6 Fe1 N10 87.0(2) . .
N13 Fe2 N14 82.9(2) . .
N13 Fe2 N22 174.9(2) . .
N14 Fe2 N22 95.4(2) . .
N13 Fe2 N17 93.9(2) . .
N14 Fe2 N17 171.9(3) . .
N22 Fe2 N17 88.4(2) . .
N13 Fe2 N21 92.6(2) . .
N14 Fe2 N21 91.9(2) . .
N22 Fe2 N21 82.6(2) . .
N17 Fe2 N21 95.7(2) . .
N13 Fe2 N18 89.3(2) . .
N14 Fe2 N18 90.1(2) . .
N22 Fe2 N18 95.6(2) . .
N17 Fe2 N18 82.4(3) . .
N21 Fe2 N18 177.5(2) . .
C1 N1 C14 116.1(6) . .
C1 N1 Fe1 129.1(5) . .
C14 N1 Fe1 114.8(4) . .
C12 N2 C13 117.2(6) . .
C12 N2 Fe1 129.8(5) . .
C13 N2 Fe1 113.0(5) . .
C6 N3 C5 116.1(8) . .
C8 N4 C7 113.2(8) . .
C15 N5 C28 117.2(6) . .
C15 N5 Fe1 129.0(5) . .
C28 N5 Fe1 113.6(5) . .
C27 N6 C26 118.3(6) . .
C27 N6 Fe1 113.3(5) . .
C26 N6 Fe1 128.3(5) . .
C20 N7 C19 114.1(8) . .
C21 N8 C22 114.9(8) . .
C29 N9 C42 115.8(6) . .
C29 N9 Fe1 130.8(5) . .
C42 N9 Fe1 113.4(4) . .
C40 N10 C41 117.7(6) . .
C40 N10 Fe1 129.0(5) . .
C41 N10 Fe1 112.8(4) . .
C34 N11 C33 115.8(7) . .
C35 N12 C36 115.7(7) . .
C43 N13 C56 116.0(6) . .
C43 N13 Fe2 130.3(5) . .
C56 N13 Fe2 113.7(4) . .
C54 N14 C55 117.4(6) . .
C54 N14 Fe2 129.7(5) . .
C55 N14 Fe2 112.7(4) . .
C48 N15 C47 116.3(7) . .
C49 N16 C50 116.2(6) . .
C57 N17 C70 118.0(7) . .
C57 N17 Fe2 129.4(6) . .
C70 N17 Fe2 112.6(5) . .
C68 N18 C69 116.4(7) . .
C68 N18 Fe2 129.9(5) . .
C69 N18 Fe2 113.3(5) . .
C62 N19 C61 114.6(9) . .
C63 N20 C64 115.3(9) . .
C71 N21 C84 115.0(6) . .
C71 N21 Fe2 131.0(5) . .
C84 N21 Fe2 113.9(5) . .
C82 N22 C83 116.1(6) . .
C82 N22 Fe2 130.3(5) . .
C83 N22 Fe2 113.6(5) . .
C77 N23 C78 117.3(9) . .
C76 N24 C75 115.7(8) . .
N1 C1 C2 123.2(8) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.9(8) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.3(8) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C14 C4 C3 116.8(7) . .
C14 C4 C5 118.1(7) . .
C3 C4 C5 125.1(8) . .
N3 C5 C8 121.9(8) . .
N3 C5 C4 117.4(8) . .
C8 C5 C4 120.6(7) . .
N3 C6 C7 123.4(9) . .
N3 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C6 C7 N4 123.1(9) . .
C6 C7 H7 118.4 . .
N4 C7 H7 118.4 . .
N4 C8 C5 122.2(8) . .
N4 C8 C9 117.3(8) . .
C5 C8 C9 120.5(7) . .
C10 C9 C13 117.0(7) . .
C10 C9 C8 124.0(7) . .
C13 C9 C8 119.0(7) . .
C11 C10 C9 119.0(7) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 121.1(8) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
N2 C12 C11 121.7(8) . .
N2 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
N2 C13 C9 124.0(7) . .
N2 C13 C14 115.6(6) . .
C9 C13 C14 120.4(7) . .
N1 C14 C4 124.6(6) . .
N1 C14 C13 114.1(6) . .
C4 C14 C13 121.3(7) . .
N5 C15 C16 122.2(7) . .
N5 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C17 C16 C15 119.9(8) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 118.9(8) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C28 C18 C17 118.7(7) . .
C28 C18 C19 117.4(7) . .
C17 C18 C19 123.9(7) . .
C22 C19 N7 123.0(7) . .
C22 C19 C18 120.6(7) . .
N7 C19 C18 116.3(8) . .
N7 C20 C21 122.2(9) . .
N7 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
N8 C21 C20 124.2(9) . .
N8 C21 H21 117.9 . .
C20 C21 H21 117.9 . .
N8 C22 C19 121.2(7) . .
N8 C22 C23 118.7(7) . .
C19 C22 C23 120.1(7) . .
C24 C23 C27 117.7(7) . .
C24 C23 C22 123.2(7) . .
C27 C23 C22 119.0(7) . .
C25 C24 C23 120.5(7) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 118.0(7) . .
C24 C25 H25 121.0 . .
C26 C25 H25 121.0 . .
N6 C26 C25 122.5(7) . .
N6 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
N6 C27 C23 123.0(7) . .
N6 C27 C28 116.4(6) . .
C23 C27 C28 120.6(7) . .
N5 C28 C18 123.1(7) . .
N5 C28 C27 114.8(6) . .
C18 C28 C27 122.0(7) . .
N9 C29 C30 122.4(7) . .
N9 C29 H29 118.8 . .
C30 C29 H29 118.8 . .
C31 C30 C29 122.6(7) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C32 117.7(7) . .
C30 C31 H31 121.1 . .
C32 C31 H31 121.1 . .
C31 C32 C42 118.8(6) . .
C31 C32 C33 123.8(7) . .
C42 C32 C33 117.4(6) . .
N11 C33 C36 122.6(7) . .
N11 C33 C32 117.6(7) . .
C36 C33 C32 119.8(7) . .
N11 C34 C35 122.2(8) . .
N11 C34 H34 118.9 . .
C35 C34 H34 118.9 . .
N12 C35 C34 123.1(8) . .
N12 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
N12 C36 C33 120.3(7) . .
N12 C36 C37 117.7(7) . .
C33 C36 C37 122.0(7) . .
C38 C37 C41 116.7(7) . .
C38 C37 C36 126.4(7) . .
C41 C37 C36 116.9(6) . .
C39 C38 C37 120.1(7) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C40 120.2(7) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
N10 C40 C39 122.4(7) . .
N10 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
N10 C41 C37 122.9(6) . .
N10 C41 C42 115.5(6) . .
C37 C41 C42 121.6(6) . .
N9 C42 C32 122.5(6) . .
N9 C42 C41 115.3(6) . .
C32 C42 C41 122.1(6) . .
N13 C43 C44 124.1(7) . .
N13 C43 H43 118.0 . .
C44 C43 H43 118.0 . .
C43 C44 C45 120.0(7) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 118.3(7) . .
C44 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C56 C46 C45 117.7(6) . .
C56 C46 C47 118.4(6) . .
C45 C46 C47 123.9(6) . .
N15 C47 C50 122.8(6) . .
N15 C47 C46 118.0(6) . .
C50 C47 C46 119.2(6) . .
N15 C48 C49 121.9(7) . .
N15 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
N16 C49 C48 123.7(7) . .
N16 C49 H49 118.2 . .
C48 C49 H49 118.2 . .
N16 C50 C47 119.0(6) . .
N16 C50 C51 118.6(6) . .
C47 C50 C51 122.4(6) . .
C52 C51 C55 117.3(6) . .
C52 C51 C50 125.1(6) . .
C55 C51 C50 117.6(6) . .
C53 C52 C51 119.7(7) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C52 C53 C54 120.1(7) . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
N14 C54 C53 122.4(7) . .
N14 C54 H54 118.8 . .
C53 C54 H54 118.8 . .
N14 C55 C51 123.1(6) . .
N14 C55 C56 115.8(6) . .
C51 C55 C56 121.1(6) . .
N13 C56 C46 124.0(6) . .
N13 C56 C55 114.7(6) . .
C46 C56 C55 121.3(6) . .
N17 C57 C58 120.8(8) . .
N17 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
C59 C58 C57 120.7(8) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C58 C59 C60 119.9(8) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C59 C60 C70 118.0(8) . .
C59 C60 C61 124.5(8) . .
C70 C60 C61 117.4(8) . .
N19 C61 C64 121.9(9) . .
N19 C61 C60 117.0(9) . .
C64 C61 C60 121.1(7) . .
N19 C62 C63 125.1(10) . .
N19 C62 H62 117.4 . .
C63 C62 H62 117.4 . .
N20 C63 C62 120.9(10) . .
N20 C63 H63 119.6 . .
C62 C63 H63 119.6 . .
N20 C64 C61 122.0(8) . .
N20 C64 C65 117.3(8) . .
C61 C64 C65 120.6(8) . .
C69 C65 C66 116.9(7) . .
C69 C65 C64 118.6(8) . .
C66 C65 C64 124.5(8) . .
C67 C66 C65 119.0(8) . .
C67 C66 H66 120.5 . .
C65 C66 H66 120.5 . .
C66 C67 C68 120.9(8) . .
C66 C67 H67 119.6 . .
C68 C67 H67 119.6 . .
N18 C68 C67 122.9(8) . .
N18 C68 H68 118.5 . .
C67 C68 H68 118.5 . .
N18 C69 C65 123.8(7) . .
N18 C69 C70 115.6(7) . .
C65 C69 C70 120.6(7) . .
N17 C70 C60 122.6(7) . .
N17 C70 C69 115.7(6) . .
C60 C70 C69 121.6(8) . .
N21 C71 C72 125.4(7) . .
N21 C71 H71 117.3 . .
C72 C71 H71 117.3 . .
C71 C72 C73 118.9(8) . .
C71 C72 H72 120.5 . .
C73 C72 H72 120.5 . .
C72 C73 C74 119.5(8) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C84 C74 C73 116.3(7) . .
C84 C74 C75 118.1(7) . .
C73 C74 C75 125.5(7) . .
N24 C75 C78 120.0(7) . .
N24 C75 C74 117.6(8) . .
C78 C75 C74 122.4(8) . .
N24 C76 C77 122.6(9) . .
N24 C76 H76 118.7 . .
C77 C76 H76 118.7 . .
N23 C77 C76 121.4(9) . .
N23 C77 H77 119.3 . .
C76 C77 H77 119.3 . .
N23 C78 C75 122.8(8) . .
N23 C78 C79 117.9(7) . .
C75 C78 C79 119.3(7) . .
C83 C79 C80 118.3(7) . .
C83 C79 C78 118.1(7) . .
C80 C79 C78 123.6(7) . .
C81 C80 C79 118.4(7) . .
C81 C80 H80 120.8 . .
C79 C80 H80 120.8 . .
C80 C81 C82 120.8(8) . .
C80 C81 H81 119.6 . .
C82 C81 H81 119.6 . .
N22 C82 C81 123.0(8) . .
N22 C82 H82 118.5 . .
C81 C82 H82 118.5 . .
N22 C83 C79 123.3(7) . .
N22 C83 C84 115.7(6) . .
C79 C83 C84 120.9(7) . .
N21 C84 C74 124.9(7) . .
N21 C84 C83 114.1(6) . .
C74 C84 C83 121.0(7) . .
N25 C85 C86 175(2) . .
F13 P1 F12 56.6(15) . .
F13 P1 F16 77.8(15) . .
F12 P1 F16 91.3(10) . .
F13 P1 F14 125.0(19) . .
F12 P1 F14 176.6(13) . .
F16 P1 F14 86.3(13) . .
F13 P1 F11 142.5(17) . .
F12 P1 F11 89.5(10) . .
F16 P1 F11 88.5(10) . .
F14 P1 F11 88.0(12) . .
F13 P1 F15 103.0(16) . .
F12 P1 F15 88.8(10) . .
F16 P1 F15 179.1(11) . .
F14 P1 F15 93.6(12) . .
F11 P1 F15 90.5(9) . .
F13 F12 P1 57.0(16) . .
F12 F13 P1 66.4(19) . .
F24 P2 F25 90.4(5) . .
F24 P2 F26 93.6(5) . .
F25 P2 F26 175.8(5) . .
F24 P2 F21 91.6(5) . .
F25 P2 F21 87.5(3) . .
F26 P2 F21 91.0(4) . .
F24 P2 F22 178.9(5) . .
F25 P2 F22 90.3(4) . .
F26 P2 F22 85.7(4) . .
F21 P2 F22 89.2(4) . .
F24 P2 F23 89.5(5) . .
F25 P2 F23 90.7(3) . .
F26 P2 F23 90.7(4) . .
F21 P2 F23 177.9(4) . .
F22 P2 F23 89.7(4) . .
F31 P3 F32 110.4(7) . .
F31 P3 F33 159.3(8) . .
F32 P3 F33 83.2(7) . .
F31 P3 F33A 113.2(7) . .
F32 P3 F33A 106.1(7) . .
F33 P3 F33A 46.5(7) . .
F31 P3 F34 76.2(6) . .
F32 P3 F34 172.1(7) . .
F33 P3 F34 89.2(8) . .
F33A P3 F34 66.6(7) . .
F31 P3 F36 84.3(6) . .
F32 P3 F36 85.4(6) . .
F33 P3 F36 81.3(7) . .
F33A P3 F36 45.5(6) . .
F34 P3 F36 91.1(6) . .
F31 P3 F31A 57.2(8) . .
F32 P3 F31A 73.2(9) . .
F33 P3 F31A 115.8(10) . .
F33A P3 F31A 84.3(10) . .
F34 P3 F31A 108.2(8) . .
F36 P3 F31A 39.0(8) . .
F31 P3 F35 108.9(6) . .
F32 P3 F35 103.2(6) . .
F33 P3 F35 81.7(7) . .
F33A P3 F35 114.5(7) . .
F34 P3 F35 78.1(5) . .
F36 P3 F35 160.0(7) . .
F31A P3 F35 160.9(10) . .
F31 P3 F35A 173.2(10) . .
F32 P3 F35A 67.7(9) . .
F33 P3 F35A 27.1(9) . .
F33A P3 F35A 73.4(10) . .
F34 P3 F35A 106.3(9) . .
F36 P3 F35A 101.9(9) . .
F31A P3 F35A 126.5(11) . .
F35 P3 F35A 66.0(9) . .
F31 P3 F36A 64.6(7) . .
F32 P3 F36A 73.8(7) . .
F33 P3 F36A 135.9(9) . .
F33A P3 F36A 177.3(9) . .
F34 P3 F36A 113.6(8) . .
F36 P3 F36A 132.0(8) . .
F31A P3 F36A 93.1(11) . .
F35 P3 F36A 68.1(7) . .
F35A P3 F36A 108.9(11) . .
F31A F31 P3 64.0(9) . .
F31A F31 F36A 94.8(12) . .
P3 F31 F36A 60.9(7) . .
P3 F32 F35A 58.7(8) . .
F35A F33 F33A 147(3) . .
F35A F33 P3 81(2) . .
F33A F33 P3 67.1(11) . .
P3 F34 F33A 56.6(6) . .
P3 F35 F35A 57.3(8) . .
F31A F36 F33A 136.9(19) . .
F31A F36 P3 71.0(14) . .
F33A F36 P3 66.4(9) . .
P3 F36A F31 54.5(7) . .
F36 F31A F31 108.0(18) . .
F36 F31A P3 70.0(14) . .
F31 F31A P3 58.7(9) . .
F36 F33A F33 113.4(16) . .
F36 F33A P3 68.1(10) . .
F33 F33A P3 66.4(11) . .
F36 F33A F34 98.5(12) . .
F33 F33A F34 94.6(12) . .
P3 F33A F34 56.7(6) . .
F33 F35A P3 72(2) . .
F33 F35A F32 103(3) . .
P3 F35A F32 53.7(7) . .
F33 F35A F35 104(3) . .
P3 F35A F35 56.7(8) . .
F32 F35A F35 88.8(11) . .
F43 P4 F42 101.1(7) . .
F43 P4 F45 96.7(6) . .
F42 P4 F45 96.2(6) . .
F43 P4 F46 92.7(6) . .
F42 P4 F46 91.3(5) . .
F45 P4 F46 166.6(6) . .
F43 P4 F41 171.5(7) . .
F42 P4 F41 86.8(4) . .
F45 P4 F41 85.2(4) . .
F46 P4 F41 84.1(5) . .
F43 P4 F44 86.6(6) . .
F42 P4 F44 171.5(6) . .
F45 P4 F44 86.3(5) . .
F46 P4 F44 84.8(5) . .
F41 P4 F44 85.3(6) . .
F51 P5 F51 177.8(12) 2_656 .
F51 P5 F53 88.9(6) 2_656 .
F51 P5 F53 88.9(6) . .
F51 P5 F52 101.8(7) 2_656 .
F51 P5 F52 78.3(7) . .
F53 P5 F52 91.5(3) . .
F51 P5 F52 78.3(7) 2_656 2_656
F51 P5 F52 101.8(7) . 2_656
F53 P5 F52 91.5(3) . 2_656
F52 P5 F52 177.1(7) . 2_656
F51 P5 F54 91.1(6) 2_656 .
F51 P5 F54 91.1(6) . .
F53 P5 F54 180.000(1) . .
F52 P5 F54 88.5(3) . .
F52 P5 F54 88.5(3) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.953(6) .
Fe1 N9 1.968(6) .
Fe1 N2 1.982(6) .
Fe1 N5 1.983(6) .
Fe1 N6 1.991(6) .
Fe1 N10 2.000(6) .
Fe2 N13 1.964(6) .
Fe2 N14 1.970(5) .
Fe2 N22 1.973(6) .
Fe2 N17 1.980(6) .
Fe2 N21 1.980(6) .
Fe2 N18 1.986(6) .
N1 C1 1.339(9) .
N1 C14 1.364(9) .
N2 C12 1.327(9) .
N2 C13 1.365(8) .
N3 C6 1.276(11) .
N3 C5 1.360(10) .
N4 C8 1.349(10) .
N4 C7 1.371(11) .
N5 C15 1.342(9) .
N5 C28 1.365(8) .
N6 C27 1.346(8) .
N6 C26 1.349(9) .
N7 C20 1.324(11) .
N7 C19 1.384(10) .
N8 C21 1.317(12) .
N8 C22 1.365(9) .
N9 C29 1.350(9) .
N9 C42 1.373(9) .
N10 C40 1.334(8) .
N10 C41 1.354(8) .
N11 C34 1.299(10) .
N11 C33 1.352(10) .
N12 C35 1.312(10) .
N12 C36 1.356(9) .
N13 C43 1.335(8) .
N13 C56 1.364(8) .
N14 C54 1.342(8) .
N14 C55 1.370(8) .
N15 C48 1.319(9) .
N15 C47 1.345(8) .
N16 C49 1.318(9) .
N16 C50 1.376(8) .
N17 C57 1.338(9) .
N17 C70 1.380(9) .
N18 C68 1.353(9) .
N18 C69 1.357(9) .
N19 C62 1.305(14) .
N19 C61 1.355(10) .
N20 C63 1.324(13) .
N20 C64 1.376(11) .
N21 C71 1.327(8) .
N21 C84 1.372(8) .
N22 C82 1.338(9) .
N22 C83 1.365(9) .
N23 C77 1.313(12) .
N23 C78 1.348(10) .
N24 C76 1.342(11) .
N24 C75 1.386(10) .
N25 C85 1.224(18) .
C1 C2 1.379(11) .
C1 H1 0.9300 .
C2 C3 1.367(12) .
C2 H2 0.9300 .
C3 C4 1.399(11) .
C3 H3 0.9300 .
C4 C14 1.386(10) .
C4 C5 1.477(11) .
C5 C8 1.382(11) .
C6 C7 1.367(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.456(11) .
C9 C10 1.387(11) .
C9 C13 1.394(10) .
C10 C11 1.359(12) .
C10 H10 0.9300 .
C11 C12 1.388(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.447(9) .
C15 C16 1.397(11) .
C15 H15 0.9300 .
C16 C17 1.352(11) .
C16 H16 0.9300 .
C17 C18 1.402(11) .
C17 H17 0.9300 .
C18 C28 1.366(10) .
C18 C19 1.492(11) .
C19 C22 1.366(10) .
C20 C21 1.377(13) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.448(10) .
C23 C24 1.390(10) .
C23 C27 1.395(9) .
C24 C25 1.383(11) .
C24 H24 0.9300 .
C25 C26 1.401(10) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.418(9) .
C29 C30 1.365(11) .
C29 H29 0.9300 .
C30 C31 1.335(10) .
C30 H30 0.9300 .
C31 C32 1.383(10) .
C31 H31 0.9300 .
C32 C42 1.400(10) .
C32 C33 1.474(10) .
C33 C36 1.405(10) .
C34 C35 1.409(12) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.452(10) .
C37 C38 1.392(10) .
C37 C41 1.412(9) .
C38 C39 1.347(10) .
C38 H38 0.9300 .
C39 C40 1.382(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.423(9) .
C43 C44 1.373(10) .
C43 H43 0.9300 .
C44 C45 1.377(10) .
C44 H44 0.9300 .
C45 C46 1.402(9) .
C45 H45 0.9300 .
C46 C56 1.396(9) .
C46 C47 1.462(9) .
C47 C50 1.414(9) .
C48 C49 1.383(10) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.427(9) .
C51 C52 1.396(9) .
C51 C55 1.413(9) .
C52 C53 1.369(10) .
C52 H52 0.9300 .
C53 C54 1.398(10) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.437(8) .
C57 C58 1.410(11) .
C57 H57 0.9300 .
C58 C59 1.352(12) .
C58 H58 0.9300 .
C59 C60 1.378(12) .
C59 H59 0.9300 .
C60 C70 1.392(10) .
C60 C61 1.449(12) .
C61 C64 1.393(12) .
C62 C63 1.408(15) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.424(11) .
C65 C69 1.406(10) .
C65 C66 1.409(11) .
C66 C67 1.356(11) .
C66 H66 0.9300 .
C67 C68 1.372(10) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C70 1.423(10) .
C71 C72 1.364(10) .
C71 H71 0.9300 .
C72 C73 1.371(11) .
C72 H72 0.9300 .
C73 C74 1.412(11) .
C73 H73 0.9300 .
C74 C84 1.384(10) .
C74 C75 1.427(10) .
C75 C78 1.398(11) .
C76 C77 1.414(14) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.471(11) .
C79 C83 1.388(10) .
C79 C80 1.388(10) .
C80 C81 1.350(11) .
C80 H80 0.9300 .
C81 C82 1.378(10) .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 C84 1.457(10) .
C85 C86 1.38(2) .
P1 F13 1.35(3) .
P1 F12 1.474(18) .
P1 F16 1.512(19) .
P1 F14 1.53(3) .
P1 F11 1.566(15) .
P1 F15 1.571(17) .
F12 F13 1.34(3) .
P2 F24 1.524(7) .
P2 F25 1.563(6) .
P2 F26 1.564(7) .
P2 F21 1.572(6) .
P2 F22 1.584(7) .
P2 F23 1.589(6) .
P3 F31 1.495(12) .
P3 F32 1.500(8) .
P3 F33 1.534(16) .
P3 F33A 1.543(15) .
P3 F34 1.544(7) .
P3 F36 1.562(13) .
P3 F31A 1.57(2) .
P3 F35 1.580(11) .
P3 F35A 1.59(2) .
P3 F36A 1.603(18) .
F31 F31A 1.47(2) .
F31 F36A 1.66(2) .
F32 F35A 1.72(2) .
F33 F35A 0.74(3) .
F33 F33A 1.214(18) .
F34 F33A 1.695(17) .
F35 F35A 1.73(2) .
F36 F31A 1.05(2) .
F36 F33A 1.200(16) .
P4 F43 1.459(9) .
P4 F42 1.502(8) .
P4 F45 1.508(7) .
P4 F46 1.599(8) .
P4 F41 1.625(8) .
P4 F44 1.660(10) .
P5 F51 1.435(9) 2_656
P5 F51 1.435(9) .
P5 F53 1.472(16) .
P5 F52 1.520(7) .
P5 F52 1.520(7) 2_656
P5 F54 1.539(12) .
