#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003257.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_7003257
loop_
_publ_author_name
'Beves, Jonathon E.'
'Dunphy, Emma L.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kepert, Cameron J.'
'Neuburger, Markus'
'Price, David J.'
'Schaffner, Silvia'
_publ_section_title
;
 Vectorial property dependence in
 bis{4′-(n-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii)
 and ruthenium(ii) complexes with n = 2, 3 and 4
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              386
_journal_paper_doi               10.1039/b714970k
_journal_year                    2008
_chemical_formula_moiety         '4(C40 H28 Fe N8), 8(F6 P), 8(H2 O), H2 O'
_chemical_formula_sum            'C160 H130 F48 Fe4 N32 O9 P8'
_chemical_formula_weight         4028.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-27
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                94.145(2)
_cell_angle_beta                 99.444(2)
_cell_angle_gamma                109.4686(16)
_cell_formula_units_Z            1
_cell_length_a                   15.7521(6)
_cell_length_b                   16.1814(6)
_cell_length_c                   17.3664(6)
_cell_measurement_reflns_used    15846
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     4078.3(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32121
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         27.840
_diffrn_reflns_theta_min         1.200
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             2042
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         12869
_refine_ls_number_restraints     1517
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.013387
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.88 1.92 1.25
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0842
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12869
_reflns_number_total             18648
_reflns_threshold_expression     I>1.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2388(4)
_oxford_structure_analysis_title '6260926 jb1125_173k'
_cod_data_source_file            b714970k.txt
_cod_data_source_block           jb1125
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               7003257
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.59813(3) 0.81878(3) 0.25568(2) 0.0302 1.0000 Uani . . . . . .
Fe2 Fe 0.92986(3) 0.67009(3) 0.70887(2) 0.0317 1.0000 Uani . . . . . .
N1 N 0.5292(2) 0.69024(19) 0.24060(16) 0.0349 1.0000 Uani . . . . . .
N2 N 0.57046(19) 0.79898(18) 0.14510(14) 0.0311 1.0000 Uani . . . . . .
N3 N 0.65750(19) 0.94121(18) 0.23469(15) 0.0318 1.0000 Uani . . . . . .
N4 N 0.48666(19) 0.84240(19) 0.27348(15) 0.0337 1.0000 Uani . . . . . .
N5 N 0.62588(19) 0.84010(18) 0.36623(15) 0.0314 1.0000 Uani . . . . . .
N6 N 0.7176(2) 0.80096(19) 0.27412(15) 0.0330 1.0000 Uani . . . . . .
N7 N 0.4859(2) 0.8301(2) -0.13704(16) 0.0431 1.0000 Uani . . . . . .
N8 N 0.7755(2) 0.8863(2) 0.64831(17) 0.0418 1.0000 Uani . . . . . .
N51 N 0.9875(2) 0.79993(19) 0.71526(16) 0.0348 1.0000 Uani . . . . . .
N52 N 0.96170(19) 0.69872(19) 0.81876(15) 0.0328 1.0000 Uani . . . . . .
N53 N 0.8807(2) 0.55047(19) 0.73912(16) 0.0352 1.0000 Uani . . . . . .
N54 N 1.0428(2) 0.65314(18) 0.68825(16) 0.0339 1.0000 Uani . . . . . .
N55 N 0.8974(2) 0.64277(19) 0.59867(16) 0.0373 1.0000 Uani . . . . . .
N56 N 0.8050(2) 0.67698(19) 0.69290(15) 0.0348 1.0000 Uani . . . . . .
N57 N 1.0376(3) 0.8562(3) 1.0899(2) 0.0703 1.0000 Uani . . . . . .
N58 N 0.8933(4) 0.5752(2) 0.3128(2) 0.0672 1.0000 Uani . . . . . .
C1 C 0.5108(3) 0.6381(2) 0.2964(2) 0.0428 1.0000 Uani . . . . . .
C2 C 0.4589(3) 0.5494(3) 0.2799(2) 0.0556 1.0000 Uani . . . . . .
C3 C 0.4243(3) 0.5114(3) 0.2019(2) 0.0560 1.0000 Uani . . . . . .
C4 C 0.4422(3) 0.5648(3) 0.1427(2) 0.0488 1.0000 Uani . . . . . .
C5 C 0.4954(2) 0.6535(2) 0.16334(18) 0.0358 1.0000 Uani . . . . . .
C6 C 0.5201(2) 0.7169(2) 0.10679(18) 0.0323 1.0000 Uani . . . . . .
C7 C 0.4940(2) 0.7011(2) 0.02591(18) 0.0339 1.0000 Uani . . . . . .
C8 C 0.5220(2) 0.7716(2) -0.01735(18) 0.0353 1.0000 Uani . . . . . .
C9 C 0.5768(2) 0.8548(2) 0.02214(18) 0.0336 1.0000 Uani . . . . . .
C10 C 0.5989(2) 0.8675(2) 0.10407(17) 0.0307 1.0000 Uani . . . . . .
C11 C 0.6503(2) 0.9500(2) 0.15658(18) 0.0322 1.0000 Uani . . . . . .
C12 C 0.6872(2) 1.0323(2) 0.13173(19) 0.0376 1.0000 Uani . . . . . .
C13 C 0.7311(3) 1.1064(2) 0.1870(2) 0.0425 1.0000 Uani . . . . . .
C14 C 0.7382(3) 1.0973(2) 0.2663(2) 0.0412 1.0000 Uani . . . . . .
C15 C 0.7011(2) 1.0136(2) 0.28773(19) 0.0359 1.0000 Uani . . . . . .
C16 C 0.4147(2) 0.8399(2) 0.2184(2) 0.0382 1.0000 Uani . . . . . .
C17 C 0.3375(3) 0.8514(3) 0.2378(2) 0.0437 1.0000 Uani . . . . . .
C18 C 0.3336(3) 0.8682(3) 0.3166(2) 0.0419 1.0000 Uani . . . . . .
C19 C 0.4079(3) 0.8723(3) 0.3738(2) 0.0402 1.0000 Uani . . . . . .
C20 C 0.4833(2) 0.8591(2) 0.35069(18) 0.0328 1.0000 Uani . . . . . .
C21 C 0.5653(2) 0.8592(2) 0.40527(18) 0.0331 1.0000 Uani . . . . . .
C22 C 0.5854(3) 0.8763(2) 0.48702(19) 0.0369 1.0000 Uani . . . . . .
C23 C 0.6679(2) 0.8738(2) 0.52906(18) 0.0343 1.0000 Uani . . . . . .
C24 C 0.7287(2) 0.8533(2) 0.48706(18) 0.0350 1.0000 Uani . . . . . .
C25 C 0.7060(2) 0.8376(2) 0.40579(18) 0.0325 1.0000 Uani . . . . . .
C26 C 0.7605(2) 0.8161(2) 0.35161(17) 0.0316 1.0000 Uani . . . . . .
C27 C 0.8468(2) 0.8108(2) 0.37428(19) 0.0353 1.0000 Uani . . . . . .
C28 C 0.8907(2) 0.7881(2) 0.3171(2) 0.0377 1.0000 Uani . . . . . .
C29 C 0.8458(2) 0.7710(2) 0.23910(19) 0.0363 1.0000 Uani . . . . . .
C30 C 0.7600(3) 0.7779(2) 0.21981(19) 0.0367 1.0000 Uani . . . . . .
C31 C 0.4919(2) 0.7584(2) -0.10487(19) 0.0371 1.0000 Uani . . . . . .
C32 C 0.4713(2) 0.6772(3) -0.1493(2) 0.0405 1.0000 Uani . . . . . .
C33 C 0.4437(3) 0.6701(3) -0.2307(2) 0.0511 1.0000 Uani . . . . . .
C34 C 0.4372(3) 0.7420(3) -0.2645(2) 0.0516 1.0000 Uani . . . . . .
C35 C 0.4577(3) 0.8206(3) -0.2161(2) 0.0533 1.0000 Uani . . . . . .
C36 C 0.6932(2) 0.8914(2) 0.61660(18) 0.0353 1.0000 Uani . . . . . .
C37 C 0.6373(3) 0.9119(3) 0.6620(2) 0.0430 1.0000 Uani . . . . . .
C38 C 0.6671(3) 0.9294(3) 0.7435(2) 0.0479 1.0000 Uani . . . . . .
C39 C 0.7505(3) 0.9247(3) 0.7763(2) 0.0488 1.0000 Uani . . . . . .
C40 C 0.8024(3) 0.9027(3) 0.7265(2) 0.0453 1.0000 Uani . . . . . .
C51 C 0.9951(3) 0.8484(3) 0.6547(2) 0.0449 1.0000 Uani . . . . . .
C52 C 1.0349(3) 0.9398(3) 0.6666(3) 0.0536 1.0000 Uani . . . . . .
C53 C 1.0689(3) 0.9827(3) 0.7423(3) 0.0546 1.0000 Uani . . . . . .
C54 C 1.0628(3) 0.9346(3) 0.8051(2) 0.0470 1.0000 Uani . . . . . .
C55 C 1.0210(2) 0.8439(2) 0.7902(2) 0.0386 1.0000 Uani . . . . . .
C56 C 1.0056(2) 0.7849(2) 0.8508(2) 0.0373 1.0000 Uani . . . . . .
C57 C 1.0283(2) 0.8089(3) 0.9315(2) 0.0416 1.0000 Uani . . . . . .
C58 C 1.0050(2) 0.7432(3) 0.9807(2) 0.0416 1.0000 Uani . . . . . .
C59 C 0.9608(3) 0.6563(3) 0.9473(2) 0.0419 1.0000 Uani . . . . . .
C60 C 0.9387(2) 0.6355(2) 0.86514(19) 0.0366 1.0000 Uani . . . . . .
C61 C 0.8886(3) 0.5488(2) 0.8183(2) 0.0381 1.0000 Uani . . . . . .
C62 C 0.8490(3) 0.4708(3) 0.8488(2) 0.0485 1.0000 Uani . . . . . .
C63 C 0.8018(3) 0.3941(3) 0.7989(3) 0.0596 1.0000 Uani . . . . . .
C64 C 0.7960(3) 0.3950(3) 0.7181(3) 0.0591 1.0000 Uani . . . . . .
C65 C 0.8361(3) 0.4736(3) 0.6906(2) 0.0482 1.0000 Uani . . . . . .
C66 C 1.1177(2) 0.6610(2) 0.7419(2) 0.0372 1.0000 Uani . . . . . .
C67 C 1.1959(3) 0.6519(3) 0.7213(2) 0.0452 1.0000 Uani . . . . . .
C68 C 1.1977(3) 0.6355(3) 0.6430(2) 0.0471 1.0000 Uani . . . . . .
C69 C 1.1213(3) 0.6272(3) 0.5870(2) 0.0463 1.0000 Uani . . . . . .
C70 C 1.0438(3) 0.6353(2) 0.61040(19) 0.0387 1.0000 Uani . . . . . .
C71 C 0.9579(3) 0.6279(2) 0.55815(19) 0.0375 1.0000 Uani . . . . . .
C72 C 0.9356(3) 0.6086(2) 0.4762(2) 0.0434 1.0000 Uani . . . . . .
C73 C 0.8498(3) 0.6029(2) 0.4363(2) 0.0442 1.0000 Uani . . . . . .
C74 C 0.7881(3) 0.6198(2) 0.4798(2) 0.0431 1.0000 Uani . . . . . .
C75 C 0.8142(3) 0.6403(2) 0.56125(19) 0.0380 1.0000 Uani . . . . . .
C76 C 0.7600(3) 0.6597(2) 0.61698(19) 0.0380 1.0000 Uani . . . . . .
C77 C 0.6716(3) 0.6596(3) 0.5957(2) 0.0452 1.0000 Uani . . . . . .
C78 C 0.6276(3) 0.6784(3) 0.6534(2) 0.0454 1.0000 Uani . . . . . .
C79 C 0.6730(3) 0.6960(3) 0.7312(2) 0.0420 1.0000 Uani . . . . . .
C80 C 0.7625(3) 0.6948(2) 0.7491(2) 0.0383 1.0000 Uani . . . . . .
C81 C 1.0279(3) 0.7719(4) 1.0675(2) 0.0543 1.0000 Uani . . . . . .
C82 C 1.0412(3) 0.7166(5) 1.1203(2) 0.0703 1.0000 Uani . . . . . .
C83 C 1.0669(3) 0.7519(6) 1.2016(3) 0.0880 1.0000 Uani . . . . . .
C84 C 1.0773(3) 0.8379(6) 1.2229(3) 0.0967 1.0000 Uani . . . . . .
C85 C 1.0610(4) 0.8869(5) 1.1659(3) 0.0877 1.0000 Uani . . . . . .
C86 C 0.8246(4) 0.5808(2) 0.3487(2) 0.0538 1.0000 Uani . . . . . .
C87 C 0.7377(4) 0.5660(3) 0.3082(2) 0.0629 1.0000 Uani . . . . . .
C88 C 0.7195(5) 0.5466(3) 0.2256(3) 0.0831 1.0000 Uani . . . . . .
C89 C 0.7884(5) 0.5415(3) 0.1886(3) 0.0852 1.0000 Uani . . . . . .
C90 C 0.8730(5) 0.5556(3) 0.2333(3) 0.0753 1.0000 Uani . . . . . .
P1 P 0.73644(7) 0.68001(8) 0.98840(6) 0.0510 1.0000 Uani . . . . . .
P2 P 0.24270(8) 0.69184(9) -0.01653(6) 0.0522 1.0000 Uani . . . . . .
P3 P 0.14366(8) 0.86982(8) 0.47790(5) 0.0497 1.0000 Uani . . . . . .
P4 P 0.38641(8) 0.62536(7) 0.48879(6) 0.0472 1.0000 Uani . . . . . .
F1 F 0.6670(2) 0.6194(2) 1.0347(3) 0.0948 1.0000 Uani . . . . . .
F2 F 0.8069(2) 0.7435(2) 0.94309(16) 0.0715 1.0000 Uani . . . . . .
F3 F 0.7480(2) 0.5971(2) 0.9422(2) 0.0900 1.0000 Uani . . . . . .
F4 F 0.7256(2) 0.76517(19) 1.03216(14) 0.0616 1.0000 Uani . . . . . .
F5 F 0.6530(2) 0.6731(3) 0.92049(18) 0.0972 1.0000 Uani . . . . . .
F6 F 0.81976(18) 0.6871(2) 1.05660(14) 0.0612 1.0000 Uani . . . . . .
F11 F 0.2914(3) 0.6427(4) 0.0408(3) 0.1265 1.0000 Uani . . . . . .
F12 F 0.19482(19) 0.7447(2) -0.07063(16) 0.0674 1.0000 Uani . . . . . .
F13 F 0.2072(3) 0.7295(4) 0.05497(19) 0.1146 1.0000 Uani . . . . . .
F14 F 0.2829(2) 0.6613(3) -0.08563(19) 0.0879 1.0000 Uani . . . . . .
F15 F 0.1526(2) 0.6110(3) -0.0353(4) 0.1406 1.0000 Uani . . . . . .
F16 F 0.3341(2) 0.7773(2) 0.0062(2) 0.0904 1.0000 Uani . . . . . .
F21 F 0.1601(2) 0.9528(2) 0.54084(17) 0.0802 1.0000 Uani . . . . . .
F22 F 0.1258(3) 0.7886(2) 0.4147(2) 0.1042 1.0000 Uani . . . . . .
F23 F 0.1665(3) 0.8197(3) 0.5478(2) 0.1076 1.0000 Uani . . . . . .
F24 F 0.1196(3) 0.9224(2) 0.40910(18) 0.1061 1.0000 Uani . . . . . .
F26 F 0.0383(2) 0.8319(3) 0.48355(19) 0.0951 1.0000 Uani . . . . . .
F31 F 0.3481(3) 0.53647(19) 0.4303(2) 0.0831 1.0000 Uani . . . . . .
F32 F 0.4261(4) 0.7153(2) 0.5469(2) 0.1237 1.0000 Uani . . . . . .
F33 F 0.3843(2) 0.67809(19) 0.41569(15) 0.0680 1.0000 Uani . . . . . .
F34 F 0.3893(3) 0.5766(3) 0.56436(19) 0.0957 1.0000 Uani . . . . . .
F35 F 0.2838(2) 0.6166(3) 0.49113(19) 0.1056 1.0000 Uani . . . . . .
F36 F 0.4883(2) 0.6329(3) 0.48395(19) 0.0929 1.0000 Uani . . . . . .
O1 O 0.5320(3) 1.0114(2) -0.0733(2) 0.0688 1.0000 Uani . . . . . .
O2 O 0.7230(2) 1.0607(3) -0.06161(19) 0.0692 1.0000 Uani . . . . . .
O3 O 0.8188(3) 0.9539(3) -0.0009(3) 0.0973 1.0000 Uani . . . . . .
O4 O 0.9904(7) 0.9854(6) 0.0284(6) 0.1027 0.5000 Uani . . . . . .
O5 O 0.4018(3) 0.8819(4) 0.5799(3) 0.1002 1.0000 Uani . . . . . .
F25 F 0.2488(2) 0.9123(3) 0.4722(2) 0.1020 1.0000 Uani . . . . . .
H1 H 0.5110 0.9577 -0.0871 0.0801 1.0000 Uiso R . . . . .
H2 H 0.5880 1.0291 -0.0692 0.0801 0.5000 Uiso R . . . . .
H3 H 0.7416 1.1166 -0.0599 0.0813 1.0000 Uiso R . . . . .
H4 H 0.7586 1.0417 -0.0339 0.0813 0.5000 Uiso R . . . . .
H5 H 0.8750 0.9721 0.0059 0.1182 0.5000 Uiso R . . . . .
H6 H 0.7931 0.9014 0.0084 0.1141 1.0000 Uiso R . . . . .
H7 H 1.0151 1.0312 0.0605 0.1215 0.5000 Uiso R . . . . .
H8 H 1.0027 0.9445 0.0469 0.1215 0.5000 Uiso R . . . . .
H9 H 0.4059 0.8335 0.5682 0.1270 1.0000 Uiso R . . . . .
H10 H 0.3593 0.8872 0.5490 0.1270 1.0000 Uiso R . . . . .
H12 H 0.5194 1.0226 -0.0307 0.0801 0.5000 Uiso R . . . . .
H14 H 0.6692 1.0310 -0.0599 0.0813 0.5000 Uiso R . . . . .
H15 H 0.7995 0.9912 -0.0188 0.1182 0.5000 Uiso R . . . . .
H20 H 0.5350 0.6652 0.3491 0.0473 1.0000 Uiso R . . . . .
H21 H 0.4474 0.5152 0.3211 0.0617 1.0000 Uiso R . . . . .
H31 H 0.3902 0.4513 0.1886 0.0592 1.0000 Uiso R . . . . .
H41 H 0.4181 0.5412 0.0898 0.0544 1.0000 Uiso R . . . . .
H71 H 0.4585 0.6448 0.0003 0.0403 1.0000 Uiso R . . . . .
H91 H 0.5989 0.9035 -0.0062 0.0388 1.0000 Uiso R . . . . .
H131 H 0.7574 1.1634 0.1723 0.0489 1.0000 Uiso R . . . . .
H141 H 0.7678 1.1472 0.3060 0.0479 1.0000 Uiso R . . . . .
H151 H 0.7056 1.0077 0.3414 0.0414 1.0000 Uiso R . . . . .
H161 H 0.4178 0.8299 0.1649 0.0450 1.0000 Uiso R . . . . .
H171 H 0.2886 0.8479 0.1976 0.0521 1.0000 Uiso R . . . . .
H181 H 0.2821 0.8770 0.3308 0.0511 1.0000 Uiso R . . . . .
H191 H 0.4087 0.8847 0.4274 0.0460 1.0000 Uiso R . . . . .
H221 H 0.5433 0.8896 0.5143 0.0430 1.0000 Uiso R . . . . .
H241 H 0.7853 0.8512 0.5147 0.0408 1.0000 Uiso R . . . . .
H271 H 0.8762 0.8242 0.4279 0.0421 1.0000 Uiso R . . . . .
H281 H 0.9493 0.7844 0.3312 0.0444 1.0000 Uiso R . . . . .
H291 H 0.8746 0.7563 0.1988 0.0421 1.0000 Uiso R . . . . .
H301 H 0.7298 0.7661 0.1667 0.0435 1.0000 Uiso R . . . . .
H321 H 0.4770 0.6294 -0.1249 0.0454 1.0000 Uiso R . . . . .
H331 H 0.4293 0.6156 -0.2626 0.0572 1.0000 Uiso R . . . . .
H341 H 0.4192 0.7379 -0.3196 0.0561 1.0000 Uiso R . . . . .
H351 H 0.4524 0.8710 -0.2386 0.0593 1.0000 Uiso R . . . . .
H371 H 0.5806 0.9141 0.6386 0.0503 1.0000 Uiso R . . . . .
H381 H 0.6295 0.9429 0.7755 0.0561 1.0000 Uiso R . . . . .
H391 H 0.7725 0.9357 0.8310 0.0543 1.0000 Uiso R . . . . .
H401 H 0.8591 0.8991 0.7492 0.0529 1.0000 Uiso R . . . . .
H511 H 0.9720 0.8184 0.6026 0.0558 1.0000 Uiso R . . . . .
H521 H 1.0388 0.9720 0.6239 0.0654 1.0000 Uiso R . . . . .
H531 H 1.0954 1.0443 0.7507 0.0646 1.0000 Uiso R . . . . .
H541 H 1.0851 0.9617 0.8567 0.0531 1.0000 Uiso R . . . . .
H571 H 1.0582 0.8687 0.9532 0.0512 1.0000 Uiso R . . . . .
H591 H 0.9453 0.6119 0.9789 0.0505 1.0000 Uiso R . . . . .
H621 H 0.8549 0.4715 0.9038 0.0579 1.0000 Uiso R . . . . .
H631 H 0.7747 0.3418 0.8192 0.0663 1.0000 Uiso R . . . . .
H641 H 0.7646 0.3421 0.6837 0.0643 1.0000 Uiso R . . . . .
H651 H 0.8306 0.4735 0.6362 0.0528 1.0000 Uiso R . . . . .
H661 H 1.1167 0.6727 0.7953 0.0433 1.0000 Uiso R . . . . .
H671 H 1.2479 0.6582 0.7605 0.0553 1.0000 Uiso R . . . . .
H681 H 1.2501 0.6300 0.6276 0.0566 1.0000 Uiso R . . . . .
H691 H 1.1205 0.6159 0.5330 0.0560 1.0000 Uiso R . . . . .
H721 H 0.9784 0.5986 0.4485 0.0501 1.0000 Uiso R . . . . .
H741 H 0.7307 0.6177 0.4554 0.0494 1.0000 Uiso R . . . . .
H771 H 0.6420 0.6474 0.5421 0.0537 1.0000 Uiso R . . . . .
H781 H 0.5667 0.6786 0.6399 0.0539 1.0000 Uiso R . . . . .
H791 H 0.6451 0.7087 0.7722 0.0513 1.0000 Uiso R . . . . .
H801 H 0.7944 0.7055 0.8023 0.0448 1.0000 Uiso R . . . . .
H821 H 1.0329 0.6568 1.1025 0.0953 1.0000 Uiso R . . . . .
H831 H 1.0758 0.7157 1.2391 0.1035 1.0000 Uiso R . . . . .
H841 H 1.0953 0.8623 1.2764 0.1071 1.0000 Uiso R . . . . .
H851 H 1.0685 0.9468 1.1822 0.0924 1.0000 Uiso R . . . . .
H871 H 0.6921 0.5702 0.3351 0.0695 1.0000 Uiso R . . . . .
H881 H 0.6603 0.5364 0.1962 0.0875 1.0000 Uiso R . . . . .
H891 H 0.7783 0.5290 0.1341 0.0964 1.0000 Uiso R . . . . .
H901 H 0.9203 0.5515 0.2080 0.0905 1.0000 Uiso R . . . . .
H902 H 0.6811 1.0373 0.0776 0.0449 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Fe1 . N2 . 81.17(11) yes
N1 . Fe1 . N3 . 162.17(11) yes
N2 . Fe1 . N3 . 81.00(11) yes
N1 . Fe1 . N4 . 90.20(12) yes
N2 . Fe1 . N4 . 98.55(11) yes
N3 . Fe1 . N4 . 92.11(12) yes
N1 . Fe1 . N5 . 99.49(12) yes
N2 . Fe1 . N5 . 179.26(12) yes
N3 . Fe1 . N5 . 98.33(11) yes
N4 . Fe1 . N5 . 81.13(12) yes
N1 . Fe1 . N6 . 92.17(12) yes
N2 . Fe1 . N6 . 99.31(11) yes
N3 . Fe1 . N6 . 91.04(12) yes
N4 . Fe1 . N6 . 162.13(11) yes
N5 . Fe1 . N6 . 81.01(11) yes
N51 . Fe2 . N52 . 81.28(12) yes
N51 . Fe2 . N53 . 161.78(11) yes
N52 . Fe2 . N53 . 80.53(12) yes
N51 . Fe2 . N54 . 91.28(12) yes
N52 . Fe2 . N54 . 99.73(12) yes
N53 . Fe2 . N54 . 92.91(12) yes
N51 . Fe2 . N55 . 98.13(12) yes
N52 . Fe2 . N55 . 179.19(13) yes
N53 . Fe2 . N55 . 100.05(12) yes
N54 . Fe2 . N55 . 80.82(13) yes
N51 . Fe2 . N56 . 91.75(12) yes
N52 . Fe2 . N56 . 98.46(12) yes
N53 . Fe2 . N56 . 89.79(12) yes
N54 . Fe2 . N56 . 161.80(11) yes
N55 . Fe2 . N56 . 80.99(13) yes
Fe1 . N1 . C1 . 127.3(2) yes
Fe1 . N1 . C5 . 114.2(2) yes
C1 . N1 . C5 . 118.5(3) yes
Fe1 . N2 . C6 . 120.1(2) yes
Fe1 . N2 . C10 . 119.6(2) yes
C6 . N2 . C10 . 120.3(3) yes
Fe1 . N3 . C11 . 114.1(2) yes
Fe1 . N3 . C15 . 127.4(2) yes
C11 . N3 . C15 . 118.6(3) yes
Fe1 . N4 . C16 . 127.1(2) yes
Fe1 . N4 . C20 . 114.6(2) yes
C16 . N4 . C20 . 118.3(3) yes
Fe1 . N5 . C21 . 119.3(2) yes
Fe1 . N5 . C25 . 119.8(2) yes
C21 . N5 . C25 . 120.9(3) yes
Fe1 . N6 . C26 . 114.3(2) yes
Fe1 . N6 . C30 . 127.3(2) yes
C26 . N6 . C30 . 118.4(3) yes
C31 . N7 . C35 . 117.6(4) yes
C36 . N8 . C40 . 117.8(3) yes
Fe2 . N51 . C51 . 127.4(2) yes
Fe2 . N51 . C55 . 114.6(2) yes
C51 . N51 . C55 . 118.0(3) yes
Fe2 . N52 . C56 . 119.2(2) yes
Fe2 . N52 . C60 . 120.4(2) yes
C56 . N52 . C60 . 120.4(3) yes
Fe2 . N53 . C61 . 114.3(2) yes
Fe2 . N53 . C65 . 127.3(2) yes
C61 . N53 . C65 . 118.2(3) yes
Fe2 . N54 . C66 . 126.8(2) yes
Fe2 . N54 . C70 . 114.7(2) yes
C66 . N54 . C70 . 118.5(3) yes
Fe2 . N55 . C71 . 119.6(2) yes
Fe2 . N55 . C75 . 119.3(2) yes
C71 . N55 . C75 . 121.1(3) yes
Fe2 . N56 . C76 . 114.6(2) yes
Fe2 . N56 . C80 . 126.4(2) yes
C76 . N56 . C80 . 118.9(3) yes
C81 . N57 . C85 . 118.8(6) yes
C86 . N58 . C90 . 117.1(5) yes
N1 . C1 . C2 . 123.0(3) yes
N1 . C1 . H20 . 116.6 no
C2 . C1 . H20 . 120.4 no
C1 . C2 . C3 . 119.1(4) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 120.7 no
C2 . C3 . C4 . 118.8(4) yes
C2 . C3 . H31 . 121.4 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 119.2(3) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . N1 . 121.4(3) yes
C4 . C5 . C6 . 124.7(3) yes
N1 . C5 . C6 . 113.9(3) yes
C5 . C6 . N2 . 110.7(3) yes
C5 . C6 . C7 . 127.7(3) yes
N2 . C6 . C7 . 121.5(3) yes
C6 . C7 . C8 . 118.9(3) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 119.2(3) yes
C7 . C8 . C31 . 120.7(3) yes
C9 . C8 . C31 . 120.1(3) yes
C8 . C9 . C10 . 119.4(3) yes
C8 . C9 . H91 . 120.9 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . N2 . 120.6(3) yes
C9 . C10 . C11 . 128.0(3) yes
N2 . C10 . C11 . 111.4(3) yes
C10 . C11 . N3 . 113.9(3) yes
C10 . C11 . C12 . 124.8(3) yes
N3 . C11 . C12 . 121.3(3) yes
C11 . C12 . C13 . 119.5(3) yes
C11 . C12 . H902 . 120.2 no
C13 . C12 . H902 . 120.3 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 121.8 no
C14 . C13 . H131 . 119.1 no
C13 . C14 . C15 . 119.0(3) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . N3 . 122.6(3) yes
C14 . C15 . H151 . 118.7 no
N3 . C15 . H151 . 118.7 no
N4 . C16 . C17 . 122.1(3) yes
N4 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 119.8(3) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 118.6(3) yes
C17 . C18 . H181 . 121.0 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 119.1(3) yes
C18 . C19 . H191 . 121.4 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . N4 . 122.2(3) yes
C19 . C20 . C21 . 124.6(3) yes
N4 . C20 . C21 . 113.3(3) yes
C20 . C21 . N5 . 111.7(3) yes
C20 . C21 . C22 . 128.3(3) yes
N5 . C21 . C22 . 120.0(3) yes
C21 . C22 . C23 . 120.0(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 118.6(3) yes
C22 . C23 . C36 . 122.5(3) yes
C24 . C23 . C36 . 118.9(3) yes
C23 . C24 . C25 . 119.2(3) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . N5 . 121.3(3) yes
C24 . C25 . C26 . 127.4(3) yes
N5 . C25 . C26 . 111.3(3) yes
C25 . C26 . N6 . 113.5(3) yes
C25 . C26 . C27 . 125.0(3) yes
N6 . C26 . C27 . 121.6(3) yes
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 120.5 no
C27 . C28 . C29 . 118.5(3) yes
C27 . C28 . H281 . 120.7 no
C29 . C28 . H281 . 120.8 no
C28 . C29 . C30 . 119.7(3) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . N6 . 122.5(3) yes
C29 . C30 . H301 . 119.3 no
N6 . C30 . H301 . 118.2 no
C8 . C31 . N7 . 115.7(3) yes
C8 . C31 . C32 . 121.5(3) yes
N7 . C31 . C32 . 122.8(3) yes
C31 . C32 . C33 . 118.1(4) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 121.7 no
C32 . C33 . C34 . 120.0(4) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 118.5(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.9 no
C34 . C35 . N7 . 123.0(4) yes
C34 . C35 . H351 . 119.5 no
N7 . C35 . H351 . 117.4 no
C23 . C36 . N8 . 115.1(3) yes
C23 . C36 . C37 . 122.4(3) yes
N8 . C36 . C37 . 122.4(3) yes
C36 . C37 . C38 . 118.7(4) yes
C36 . C37 . H371 . 120.6 no
C38 . C37 . H371 . 120.6 no
C37 . C38 . C39 . 119.3(4) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 120.7 no
C38 . C39 . C40 . 118.4(3) yes
C38 . C39 . H391 . 121.5 no
C40 . C39 . H391 . 120.0 no
C39 . C40 . N8 . 123.2(4) yes
C39 . C40 . H401 . 118.1 no
N8 . C40 . H401 . 118.7 no
N51 . C51 . C52 . 122.2(4) yes
N51 . C51 . H511 . 118.5 no
C52 . C51 . H511 . 119.3 no
C51 . C52 . C53 . 119.0(4) yes
C51 . C52 . H521 . 120.8 no
C53 . C52 . H521 . 120.2 no
C52 . C53 . C54 . 119.9(4) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 120.7 no
C53 . C54 . C55 . 118.8(4) yes
C53 . C54 . H541 . 121.9 no
C55 . C54 . H541 . 119.3 no
C54 . C55 . N51 . 122.0(3) yes
C54 . C55 . C56 . 124.9(3) yes
N51 . C55 . C56 . 113.0(3) yes
C55 . C56 . N52 . 111.9(3) yes
C55 . C56 . C57 . 127.1(3) yes
N52 . C56 . C57 . 120.9(3) yes
C56 . C57 . C58 . 119.2(4) yes
C56 . C57 . H571 . 120.4 no
C58 . C57 . H571 . 120.4 no
C57 . C58 . C59 . 119.2(3) yes
C57 . C58 . C81 . 117.8(4) yes
C59 . C58 . C81 . 123.0(4) yes
C58 . C59 . C60 . 119.4(4) yes
C58 . C59 . H591 . 120.5 no
C60 . C59 . H591 . 120.2 no
C59 . C60 . N52 . 120.9(3) yes
C59 . C60 . C61 . 128.0(3) yes
N52 . C60 . C61 . 111.1(3) yes
C60 . C61 . N53 . 113.5(3) yes
C60 . C61 . C62 . 125.1(3) yes
N53 . C61 . C62 . 121.3(3) yes
C61 . C62 . C63 . 119.8(4) yes
C61 . C62 . H621 . 119.7 no
C63 . C62 . H621 . 120.5 no
C62 . C63 . C64 . 119.0(4) yes
C62 . C63 . H631 . 119.9 no
C64 . C63 . H631 . 121.1 no
C63 . C64 . C65 . 119.2(4) yes
C63 . C64 . H641 . 119.2 no
C65 . C64 . H641 . 121.6 no
C64 . C65 . N53 . 122.4(4) yes
C64 . C65 . H651 . 118.3 no
N53 . C65 . H651 . 119.3 no
N54 . C66 . C67 . 122.6(3) yes
N54 . C66 . H661 . 118.4 no
C67 . C66 . H661 . 119.0 no
C66 . C67 . C68 . 119.1(4) yes
C66 . C67 . H671 . 120.6 no
C68 . C67 . H671 . 120.2 no
C67 . C68 . C69 . 119.1(4) yes
C67 . C68 . H681 . 120.7 no
C69 . C68 . H681 . 120.3 no
C68 . C69 . C70 . 119.8(3) yes
C68 . C69 . H691 . 121.0 no
C70 . C69 . H691 . 119.2 no
C69 . C70 . N54 . 120.9(3) yes
C69 . C70 . C71 . 126.0(3) yes
N54 . C70 . C71 . 113.1(3) yes
C70 . C71 . N55 . 111.7(3) yes
C70 . C71 . C72 . 127.8(4) yes
N55 . C71 . C72 . 120.5(4) yes
C71 . C72 . C73 . 119.8(4) yes
C71 . C72 . H721 . 119.9 no
C73 . C72 . H721 . 120.3 no
C72 . C73 . C74 . 118.7(3) yes
C72 . C73 . C86 . 120.2(4) yes
C74 . C73 . C86 . 121.1(4) yes
C73 . C74 . C75 . 119.4(4) yes
C73 . C74 . H741 . 121.4 no
C75 . C74 . H741 . 119.3 no
C74 . C75 . N55 . 120.5(4) yes
C74 . C75 . C76 . 127.7(4) yes
N55 . C75 . C76 . 111.8(3) yes
C75 . C76 . N56 . 113.3(3) yes
C75 . C76 . C77 . 124.6(3) yes
N56 . C76 . C77 . 122.1(3) yes
C76 . C77 . C78 . 119.3(3) yes
C76 . C77 . H771 . 120.1 no
C78 . C77 . H771 . 120.6 no
C77 . C78 . C79 . 119.0(4) yes
C77 . C78 . H781 . 120.5 no
C79 . C78 . H781 . 120.5 no
C78 . C79 . C80 . 119.1(4) yes
C78 . C79 . H791 . 121.4 no
C80 . C79 . H791 . 119.5 no
C79 . C80 . N56 . 121.6(3) yes
C79 . C80 . H801 . 120.4 no
N56 . C80 . H801 . 118.0 no
C58 . C81 . N57 . 115.6(4) yes
C58 . C81 . C82 . 122.0(5) yes
N57 . C81 . C82 . 122.4(4) yes
C81 . C82 . C83 . 117.4(6) yes
C81 . C82 . H821 . 120.3 no
C83 . C82 . H821 . 122.3 no
C82 . C83 . C84 . 119.1(6) yes
C82 . C83 . H831 . 119.5 no
C84 . C83 . H831 . 121.4 no
C83 . C84 . C85 . 119.0(5) yes
C83 . C84 . H841 . 119.9 no
C85 . C84 . H841 . 121.2 no
C84 . C85 . N57 . 123.3(7) yes
C84 . C85 . H851 . 117.4 no
N57 . C85 . H851 . 119.2 no
C73 . C86 . N58 . 115.5(4) yes
C73 . C86 . C87 . 121.6(4) yes
N58 . C86 . C87 . 122.9(4) yes
C86 . C87 . C88 . 118.4(6) yes
C86 . C87 . H871 . 120.4 no
C88 . C87 . H871 . 121.2 no
C87 . C88 . C89 . 119.3(6) yes
C87 . C88 . H881 . 120.2 no
C89 . C88 . H881 . 120.4 no
C88 . C89 . C90 . 118.8(4) yes
C88 . C89 . H891 . 121.1 no
C90 . C89 . H891 . 120.1 no
C89 . C90 . N58 . 123.5(6) yes
C89 . C90 . H901 . 118.9 no
N58 . C90 . H901 . 117.6 no
F1 . P1 . F2 . 178.5(2) yes
F1 . P1 . F3 . 92.5(2) yes
F2 . P1 . F3 . 89.06(19) yes
F1 . P1 . F4 . 89.37(19) yes
F2 . P1 . F4 . 89.12(16) yes
F3 . P1 . F4 . 177.9(2) yes
F1 . P1 . F5 . 89.7(2) yes
F2 . P1 . F5 . 90.6(2) yes
F3 . P1 . F5 . 89.61(18) yes
F4 . P1 . F5 . 89.39(16) yes
F1 . P1 . F6 . 90.20(19) yes
F2 . P1 . F6 . 89.51(16) yes
F3 . P1 . F6 . 90.58(17) yes
F4 . P1 . F6 . 90.42(15) yes
F5 . P1 . F6 . 179.77(16) yes
F11 . P2 . F12 . 177.3(3) yes
F11 . P2 . F13 . 90.5(2) yes
F12 . P2 . F13 . 87.23(18) yes
F11 . P2 . F14 . 90.1(2) yes
F12 . P2 . F14 . 92.06(18) yes
F13 . P2 . F14 . 176.1(3) yes
F11 . P2 . F15 . 91.6(3) yes
F12 . P2 . F15 . 89.8(2) yes
F13 . P2 . F15 . 89.4(3) yes
F14 . P2 . F15 . 94.5(3) yes
F11 . P2 . F16 . 88.6(2) yes
F12 . P2 . F16 . 89.89(19) yes
F13 . P2 . F16 . 87.9(2) yes
F14 . P2 . F16 . 88.3(2) yes
F15 . P2 . F16 . 177.3(3) yes
F21 . P3 . F22 . 178.8(2) yes
F21 . P3 . F23 . 88.4(2) yes
F22 . P3 . F23 . 92.6(2) yes
F21 . P3 . F24 . 90.0(2) yes
F22 . P3 . F24 . 89.0(2) yes
F23 . P3 . F24 . 178.2(2) yes
F21 . P3 . F26 . 90.4(2) yes
F22 . P3 . F26 . 88.9(2) yes
F23 . P3 . F26 . 89.3(2) yes
F24 . P3 . F26 . 89.9(2) yes
F21 . P3 . F25 . 87.6(2) yes
F22 . P3 . F25 . 93.0(2) yes
F23 . P3 . F25 . 92.5(2) yes
F24 . P3 . F25 . 88.3(2) yes
F26 . P3 . F25 . 177.3(2) yes
F31 . P4 . F32 . 179.2(2) yes
F31 . P4 . F33 . 89.15(17) yes
F32 . P4 . F33 . 90.36(19) yes
F31 . P4 . F34 . 93.4(2) yes
F32 . P4 . F34 . 87.1(2) yes
F33 . P4 . F34 . 177.4(2) yes
F31 . P4 . F35 . 88.5(2) yes
F32 . P4 . F35 . 92.1(3) yes
F33 . P4 . F35 . 90.27(19) yes
F34 . P4 . F35 . 89.3(2) yes
F31 . P4 . F36 . 90.1(2) yes
F32 . P4 . F36 . 89.2(3) yes
F33 . P4 . F36 . 88.81(18) yes
F34 . P4 . F36 . 91.7(2) yes
F35 . P4 . F36 . 178.41(19) yes
H1 . O1 . H2 . 109.5 no
H1 . O1 . H12 . 109.5 no
H2 . O1 . H12 . 109.5 no
H3 . O2 . H4 . 114.6 no
H3 . O2 . H14 . 122.5 no
H4 . O2 . H14 . 109.5 no
H5 . O3 . H6 . 116.5 no
H5 . O3 . H15 . 109.5 no
H6 . O3 . H15 . 133.8 no
O4 2_775 O4 . H7 . 98.8 no
O4 2_775 O4 . H8 . 127.2 no
H7 . O4 . H8 . 109.5 no
H9 . O5 . H10 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N1 . 1.974(3) yes
Fe1 . N2 . 1.877(2) yes
Fe1 . N3 . 1.978(3) yes
Fe1 . N4 . 1.983(3) yes
Fe1 . N5 . 1.877(3) yes
Fe1 . N6 . 1.976(3) yes
Fe2 . N51 . 1.978(3) yes
Fe2 . N52 . 1.874(3) yes
Fe2 . N53 . 1.976(3) yes
Fe2 . N54 . 1.972(3) yes
Fe2 . N55 . 1.878(3) yes
Fe2 . N56 . 1.983(3) yes
N1 . C1 . 1.335(4) yes
N1 . C5 . 1.370(4) yes
N2 . C6 . 1.354(4) yes
N2 . C10 . 1.351(4) yes
N3 . C11 . 1.364(4) yes
N3 . C15 . 1.339(4) yes
N4 . C16 . 1.346(4) yes
N4 . C20 . 1.362(4) yes
N5 . C21 . 1.358(4) yes
N5 . C25 . 1.349(4) yes
N6 . C26 . 1.367(4) yes
N6 . C30 . 1.341(4) yes
N7 . C31 . 1.349(5) yes
N7 . C35 . 1.353(4) yes
N8 . C36 . 1.355(5) yes
N8 . C40 . 1.334(4) yes
N51 . C51 . 1.354(5) yes
N51 . C55 . 1.367(4) yes
N52 . C56 . 1.360(5) yes
N52 . C60 . 1.340(4) yes
N53 . C61 . 1.363(4) yes
N53 . C65 . 1.350(5) yes
N54 . C66 . 1.341(5) yes
N54 . C70 . 1.366(4) yes
N55 . C71 . 1.347(5) yes
N55 . C75 . 1.350(5) yes
N56 . C76 . 1.351(4) yes
N56 . C80 . 1.337(5) yes
N57 . C81 . 1.343(7) yes
N57 . C85 . 1.322(6) yes
N58 . C86 . 1.357(7) yes
N58 . C90 . 1.354(6) yes
C1 . C2 . 1.376(6) yes
C1 . H20 . 0.943 no
C2 . C3 . 1.387(6) yes
C2 . H21 . 0.940 no
C3 . C4 . 1.394(5) yes
C3 . H31 . 0.931 no
C4 . C5 . 1.384(5) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.474(5) yes
C6 . C7 . 1.377(4) yes
C7 . C8 . 1.399(5) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.388(5) yes
C8 . C31 . 1.493(4) yes
C9 . C10 . 1.391(4) yes
C9 . H91 . 0.955 no
C10 . C11 . 1.460(5) yes
C11 . C12 . 1.395(5) yes
C12 . C13 . 1.379(5) yes
C12 . H902 . 0.941 no
C13 . C14 . 1.386(5) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.389(5) yes
C14 . H141 . 0.953 no
C15 . H151 . 0.938 no
C16 . C17 . 1.380(5) yes
C16 . H161 . 0.944 no
C17 . C18 . 1.390(5) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.386(5) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.388(5) yes
C19 . H191 . 0.935 no
C20 . C21 . 1.471(5) yes
C21 . C22 . 1.389(4) yes
C22 . C23 . 1.397(5) yes
C22 . H221 . 0.947 no
C23 . C24 . 1.402(5) yes
C23 . C36 . 1.488(4) yes
C24 . C25 . 1.381(4) yes
C24 . H241 . 0.954 no
C25 . C26 . 1.469(4) yes
C26 . C27 . 1.386(5) yes
C27 . C28 . 1.393(5) yes
C27 . H271 . 0.943 no
C28 . C29 . 1.383(5) yes
C28 . H281 . 0.939 no
C29 . C30 . 1.380(5) yes
C29 . H291 . 0.951 no
C30 . H301 . 0.940 no
C31 . C32 . 1.383(5) yes
C32 . C33 . 1.395(5) yes
C32 . H321 . 0.930 no
C33 . C34 . 1.366(7) yes
C33 . H331 . 0.943 no
C34 . C35 . 1.383(6) yes
C34 . H341 . 0.943 no
C35 . H351 . 0.951 no
C36 . C37 . 1.375(5) yes
C37 . C38 . 1.393(5) yes
C37 . H371 . 0.931 no
C38 . C39 . 1.373(6) yes
C38 . H381 . 0.940 no
C39 . C40 . 1.387(6) yes
C39 . H391 . 0.940 no
C40 . H401 . 0.937 no
C51 . C52 . 1.385(6) yes
C51 . H511 . 0.947 no
C52 . C53 . 1.373(6) yes
C52 . H521 . 0.936 no
C53 . C54 . 1.384(6) yes
C53 . H531 . 0.933 no
C54 . C55 . 1.380(5) yes
C54 . H541 . 0.924 no
C55 . C56 . 1.467(5) yes
C56 . C57 . 1.381(5) yes
C57 . C58 . 1.403(6) yes
C57 . H571 . 0.941 no
C58 . C59 . 1.377(6) yes
C58 . C81 . 1.492(5) yes
C59 . C60 . 1.401(5) yes
C59 . H591 . 0.927 no
C60 . C61 . 1.462(5) yes
C61 . C62 . 1.395(5) yes
C62 . C63 . 1.365(6) yes
C62 . H621 . 0.943 no
C63 . C64 . 1.392(6) yes
C63 . H631 . 0.935 no
C64 . C65 . 1.377(6) yes
C64 . H641 . 0.940 no
C65 . H651 . 0.935 no
C66 . C67 . 1.387(5) yes
C66 . H661 . 0.938 no
C67 . C68 . 1.374(6) yes
C67 . H671 . 0.948 no
C68 . C69 . 1.379(6) yes
C68 . H681 . 0.936 no
C69 . C70 . 1.391(6) yes
C69 . H691 . 0.939 no
C70 . C71 . 1.463(5) yes
C71 . C72 . 1.394(5) yes
C72 . C73 . 1.384(6) yes
C72 . H721 . 0.938 no
C73 . C74 . 1.406(6) yes
C73 . C86 . 1.494(5) yes
C74 . C75 . 1.389(5) yes
C74 . H741 . 0.922 no
C75 . C76 . 1.473(5) yes
C76 . C77 . 1.381(6) yes
C77 . C78 . 1.379(6) yes
C77 . H771 . 0.945 no
C78 . C79 . 1.383(5) yes
C78 . H781 . 0.951 no
C79 . C80 . 1.399(5) yes
C79 . H791 . 0.940 no
C80 . H801 . 0.949 no
C81 . C82 . 1.365(7) yes
C82 . C83 . 1.423(7) yes
C82 . H821 . 0.954 no
C83 . C84 . 1.362(11) yes
C83 . H831 . 0.931 no
C84 . C85 . 1.356(11) yes
C84 . H841 . 0.941 no
C85 . H851 . 0.952 no
C86 . C87 . 1.366(7) yes
C87 . C88 . 1.407(6) yes
C87 . H871 . 0.936 no
C88 . C89 . 1.370(10) yes
C88 . H881 . 0.942 no
C89 . C90 . 1.365(10) yes
C89 . H891 . 0.929 no
C90 . H901 . 0.943 no
P1 . F1 . 1.579(3) yes
P1 . F2 . 1.597(3) yes
P1 . F3 . 1.592(3) yes
P1 . F4 . 1.598(3) yes
P1 . F5 . 1.583(3) yes
P1 . F6 . 1.584(3) yes
P2 . F11 . 1.576(3) yes
P2 . F12 . 1.580(3) yes
P2 . F13 . 1.604(3) yes
P2 . F14 . 1.568(3) yes
P2 . F15 . 1.543(4) yes
P2 . F16 . 1.597(4) yes
P3 . F21 . 1.590(3) yes
P3 . F22 . 1.567(3) yes
P3 . F23 . 1.566(3) yes
P3 . F24 . 1.584(3) yes
P3 . F26 . 1.588(3) yes
P3 . F25 . 1.592(3) yes
P4 . F31 . 1.573(3) yes
P4 . F32 . 1.581(3) yes
P4 . F33 . 1.582(3) yes
P4 . F34 . 1.582(3) yes
P4 . F35 . 1.582(3) yes
P4 . F36 . 1.585(3) yes
O1 . H1 . 0.820 no
O1 . H2 . 0.820 no
O1 . H12 . 0.820 no
O2 . H3 . 0.850 no
O2 . H4 . 0.830 no
O2 . H14 . 0.830 no
O3 . H5 . 0.820 no
O3 . H6 . 0.850 no
O3 . H15 . 0.820 no
O4 . O4 2_775 1.167(17) yes
O4 . H7 . 0.830 no
O4 . H8 . 0.820 no
O5 . H9 . 0.820 no
O5 . H10 . 0.820 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1 . H1 . N7 . 165 0.82 2.06 2.863(2) yes
O1 . H2 . O2 . 175 0.82 1.99 2.811(2) yes
O2 . H4 . O3 . 157 0.83 2.02 2.803(2) yes
O3 . H5 . O4 . 166 0.82 1.73 2.534(2) yes
O3 . H5 . O4 2_775 156 0.82 2.20 2.966(2) yes
O4 . H8 . N57 1_554 177 0.82 1.86 2.676(2) yes
O4 2_775 H8 . N57 1_554 147 1.79 1.86 3.494(2) yes
O1 . H12 . O1 2_675 154 0.82 2.13 2.893(2) yes
O2 . H14 . O1 . 153 0.83 2.05 2.811(2) yes
O3 . H15 . O2 . 166 0.82 2.00 2.803(2) yes
