#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:02:42 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177832 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038030.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_7038030
loop_
_publ_author_name
'Martínez-Ferraté, Oriol'
'López-Valbuena, Josep M'
'Belmonte, Marta Martínez'
'White, Andrew J. P.'
'Benet-Buchholz, Jordi'
'Britovsek, George J. P.'
'Claver, Carmen'
'van Leeuwen, Piet W. N. M.'
_publ_section_title
;
 Novel iminopyridine derivatives: ligands for preparation of Fe(ii) and
 Cu(ii) dinuclear complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3564
_journal_page_last               3576
_journal_paper_doi               10.1039/c5dt04358a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C80.83 H65.33 F6 Fe2 N10 O10.83 S2, 2(C F3 O3 S), (C2 H3 N)'
_chemical_formula_sum            'C84.83 H68.33 F12 Fe2 N11 O16.83 S4'
_chemical_formula_weight         1979.11
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.155(2)
_cell_angle_beta                 98.1770(18)
_cell_angle_gamma                104.8208(19)
_cell_formula_units_Z            3
_cell_length_a                   13.0865(3)
_cell_length_b                   24.7981(6)
_cell_length_c                   24.8927(6)
_cell_measurement_reflns_used    18616
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.5771
_cell_measurement_theta_min      2.9858
_cell_volume                     6840.8(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59011
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3039
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
 SQUEEZE suggested 69 e/cell = 34.5 e/asu = 23 e/Fe2 complex
 The coordinated solvents are MeCN (C2H3N = 22e) and dmf (C3H7NO = 40e)
 The solvent before SQUEEZE looked most like MeCN
 1MeCN = (1 x 22) = 22e so this was used as the solvent present.
 
 Thus Fe2 complex is low by 1(C2H3N) = C2 H3 N, and the UNIT low by
 C6 H9 N3, i.e. C248.5 H196 N30 O50.5 F36 S12 Fe6
;
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         31759
_refine_ls_number_restraints     703
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0721
_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)+(0.1302P)²+2.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                22109
_reflns_number_total             31759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04358a2.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038024--7038030.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038030
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_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
Fe1A Fe 0.62027(4) 0.38278(2) 0.32528(2) 0.03261(13) Uani 1 1 d . . .
N1A N 0.5882(2) 0.31579(14) 0.36378(14) 0.0343(6) Uani 1 1 d . A .
C2A C 0.5215(3) 0.25377(17) 0.33563(19) 0.0379(8) Uani 1 1 d . . .
C3A C 0.4835(4) 0.2201(2) 0.2708(2) 0.0548(11) Uani 1 1 d . A .
H3AA H 0.5083 0.2397 0.2470 0.066 Uiso 1 1 calc R . .
C4A C 0.4115(4) 0.1600(2) 0.2428(2) 0.0641(13) Uani 1 1 d . . .
H4AA H 0.3854 0.1379 0.1993 0.077 Uiso 1 1 calc R A .
C5A C 0.3746(4) 0.1296(2) 0.2775(3) 0.0660(14) Uani 1 1 d . A .
H5AA H 0.3235 0.0876 0.2573 0.079 Uiso 1 1 calc R . .
C6A C 0.4121(4) 0.1602(2) 0.3394(2) 0.0547(11) Uani 1 1 d . . .
H6AA H 0.3874 0.1395 0.3624 0.066 Uiso 1 1 calc R A .
C7A C 0.4880(3) 0.22294(18) 0.3703(2) 0.0410(9) Uani 1 1 d . A .
C8A C 0.5307(3) 0.2557(2) 0.4343(2) 0.0437(9) Uani 1 1 d . . .
H8AA H 0.5102 0.2358 0.4585 0.052 Uiso 1 1 calc R A .
C9A C 0.6022(3) 0.3164(2) 0.46155(19) 0.0398(8) Uani 1 1 d . A .
H9AA H 0.6351 0.3387 0.5046 0.048 Uiso 1 1 calc R . .
C10A C 0.6256(3) 0.34515(17) 0.42437(17) 0.0328(7) Uani 1 1 d . . .
C11A C 0.6924(3) 0.41274(17) 0.45390(17) 0.0318(7) Uani 1 1 d . A .
H11A H 0.7220 0.4354 0.4972 0.038 Uiso 1 1 calc R . .
N11A N 0.7106(2) 0.44083(14) 0.42175(14) 0.0320(6) Uani 1 1 d . A .
C12A C 0.7763(3) 0.50714(17) 0.45319(16) 0.0320(7) Uani 1 1 d . . .
C13A C 0.8888(3) 0.52678(17) 0.46154(17) 0.0338(7) Uani 1 1 d . A .
H13A H 0.9235 0.4966 0.4462 0.041 Uiso 1 1 calc R . .
C14A C 0.9517(3) 0.59122(18) 0.49253(17) 0.0355(8) Uani 1 1 d . . .
C15A C 0.8982(3) 0.63444(17) 0.51254(17) 0.0337(7) Uani 1 1 d . A .
H15A H 0.9404 0.6782 0.5334 0.040 Uiso 1 1 calc R . .
C16A C 0.7852(3) 0.61544(16) 0.50286(16) 0.0311(7) Uani 1 1 d . . .
C17A C 0.7244(3) 0.66162(17) 0.52265(17) 0.0327(7) Uani 1 1 d . A .
H17A H 0.7618 0.7002 0.5193 0.039 Uiso 1 1 calc R . .
C18A C 0.7176(3) 0.67947(17) 0.58699(17) 0.0347(8) Uani 1 1 d . . .
C19A C 0.7906(3) 0.73359(18) 0.63806(19) 0.0415(9) Uani 1 1 d . A .
H19A H 0.8475 0.7617 0.6325 0.050 Uiso 1 1 calc R . .
C20A C 0.7828(3) 0.7476(2) 0.6967(2) 0.0499(10) Uani 1 1 d . . .
C21A C 0.7011(3) 0.7048(2) 0.70390(19) 0.0497(10) Uani 1 1 d . A .
H21A H 0.6966 0.7130 0.7441 0.060 Uiso 1 1 calc R . .
C22A C 0.6262(3) 0.65069(19) 0.65425(18) 0.0391(8) Uani 1 1 d . . .
C23A C 0.6341(3) 0.63790(18) 0.59535(17) 0.0353(8) Uani 1 1 d . A .
O24A O 0.55705(19) 0.58422(12) 0.54784(12) 0.0381(6) Uani 1 1 d . . .
C25A C 0.5572(3) 0.57114(18) 0.48640(17) 0.0362(8) Uani 1 1 d . A .
H25A H 0.4788 0.5505 0.4607 0.043 Uiso 1 1 calc R . .
O26A O 0.61208(18) 0.52680(12) 0.46401(12) 0.0365(6) Uani 1 1 d . . .
C27A C 0.7239(3) 0.55117(16) 0.47384(16) 0.0305(7) Uani 1 1 d . A .
C28A C 1.0749(3) 0.6137(2) 0.5034(2) 0.0489(10) Uani 1 1 d . A .
H28A H 1.0933 0.5881 0.4668 0.073 Uiso 1 1 calc R . .
H28B H 1.1100 0.6096 0.5384 0.073 Uiso 1 1 calc R . .
H28C H 1.1014 0.6580 0.5123 0.073 Uiso 1 1 calc R . .
C29A C 0.6063(3) 0.62826(19) 0.47939(18) 0.0391(8) Uani 1 1 d . . .
H29A H 0.5628 0.6565 0.4907 0.047 Uiso 1 1 calc R A .
H29B H 0.6076 0.6162 0.4364 0.047 Uiso 1 1 calc R . .
C30A C 0.8621(4) 0.8081(3) 0.7517(2) 0.0693(15) Uani 1 1 d . A .
H30A H 0.9371 0.8072 0.7558 0.104 Uiso 1 1 calc R . .
H30B H 0.8412 0.8116 0.7890 0.104 Uiso 1 1 calc R . .
H30C H 0.8588 0.8444 0.7458 0.104 Uiso 1 1 calc R . .
N31A N 0.5397(2) 0.60941(15) 0.66401(14) 0.0367(7) Uani 1 1 d . . .
C31A C 0.5574(3) 0.5646(2) 0.67034(19) 0.0432(9) Uani 1 1 d . . .
H31B H 0.6240 0.5571 0.6656 0.052 Uiso 1 1 calc R A .
C32A C 0.4761(3) 0.52378(19) 0.68503(19) 0.0409(9) Uani 1 1 d . A .
N33A N 0.3801(2) 0.53290(14) 0.68542(13) 0.0326(6) Uani 1 1 d . . .
C34A C 0.3040(3) 0.49778(16) 0.70188(16) 0.0326(7) Uani 1 1 d . A .
C35A C 0.2008(3) 0.50442(18) 0.70019(18) 0.0405(8) Uani 1 1 d . . .
H35A H 0.1832 0.5325 0.6866 0.049 Uiso 1 1 calc R A .
C36A C 0.1250(3) 0.47091(19) 0.7179(2) 0.0480(10) Uani 1 1 d . A .
H36A H 0.0547 0.4752 0.7159 0.058 Uiso 1 1 calc R . .
C37A C 0.1509(4) 0.43016(19) 0.73893(19) 0.0526(11) Uani 1 1 d . . .
H37A H 0.0985 0.4080 0.7522 0.063 Uiso 1 1 calc R A .
C38A C 0.2478(4) 0.42207(18) 0.74057(18) 0.0483(10) Uani 1 1 d . A .
H38A H 0.2630 0.3938 0.7545 0.058 Uiso 1 1 calc R . .
C39A C 0.3291(3) 0.45507(17) 0.72172(17) 0.0398(8) Uani 1 1 d . . .
C40A C 0.4307(4) 0.44666(19) 0.7196(2) 0.0500(10) Uani 1 1 d . A .
H40A H 0.4491 0.4180 0.7319 0.060 Uiso 1 1 calc R . .
C41A C 0.5034(4) 0.4795(2) 0.7000(2) 0.0509(10) Uani 1 1 d . . .
H41A H 0.5708 0.4725 0.6966 0.061 Uiso 1 1 calc R A .
O45A O 0.7668(6) 0.3645(3) 0.3089(4) 0.069(2) Uani 0.6250(1) 1 d PU A 1
C45A C 0.8389(6) 0.3490(3) 0.3180(4) 0.0490(16) Uani 0.6250(1) 1 d PU A 1
H45A H 0.8479 0.3425 0.3532 0.059 Uiso 0.6250(1) 1 calc PR A 1
N46A N 0.9068(8) 0.3394(5) 0.2898(5) 0.097(3) Uani 0.6250(1) 1 d P A 1
C47A C 0.9025(15) 0.3413(10) 0.2318(8) 0.143(6) Uani 0.6250(1) 1 d PU A 1
H47A H 0.8543 0.3643 0.2265 0.214 Uiso 0.6250(1) 1 calc PR A 1
H47B H 0.8734 0.2982 0.1979 0.214 Uiso 0.6250(1) 1 calc PR A 1
H47C H 0.9767 0.3627 0.2318 0.214 Uiso 0.6250(1) 1 calc PR A 1
C48A C 0.9817(13) 0.3268(7) 0.3207(8) 0.148(6) Uani 0.6250(1) 1 d PU A 1
H48A H 1.0538 0.3597 0.3341 0.223 Uiso 0.6250(1) 1 calc PR A 1
H48B H 0.9855 0.2859 0.2940 0.223 Uiso 0.6250(1) 1 calc PR A 1
H48C H 0.9605 0.3258 0.3565 0.223 Uiso 0.6250(1) 1 calc PR A 1
N45' N 0.7407(11) 0.3532(7) 0.2893(6) 0.036(3) Uiso 0.3750(1) 1 d PU A 2
C46' C 0.7909(14) 0.3307(8) 0.2663(8) 0.077(4) Uiso 0.3750(1) 1 d PU A 2
C47' C 0.840(3) 0.2840(16) 0.2201(16) 0.163(11) Uiso 0.3750(1) 1 d P A 2
H47D H 0.7856 0.2413 0.1983 0.244 Uiso 0.3750(1) 1 calc PR A 2
H47E H 0.9069 0.2836 0.2435 0.244 Uiso 0.3750(1) 1 calc PR A 2
H47F H 0.8589 0.2986 0.1905 0.244 Uiso 0.3750(1) 1 calc PR A 2
S50A S 0.5454(2) 0.31310(12) 0.16859(8) 0.0523(6) Uani 0.632(5) 1 d PDU A 1
O51A O 0.5541(6) 0.3261(3) 0.2305(3) 0.0539(17) Uani 0.632(5) 1 d PDU A 1
O52A O 0.6087(7) 0.3627(4) 0.1614(4) 0.116(3) Uani 0.632(5) 1 d PDU A 1
O53A O 0.5508(9) 0.2563(4) 0.1333(4) 0.147(4) Uani 0.632(5) 1 d PDU A 1
C50A C 0.4112(11) 0.3140(6) 0.1450(6) 0.138(5) Uani 0.632(5) 1 d PDU A 1
F51A F 0.3819(8) 0.3126(6) 0.0952(4) 0.190(4) Uani 0.632(5) 1 d PDU A 1
F52A F 0.3303(6) 0.2723(5) 0.1437(4) 0.161(4) Uani 0.632(5) 1 d PDU A 1
F53A F 0.4021(9) 0.3677(5) 0.1848(5) 0.201(5) Uani 0.632(5) 1 d PDU A 1
S50' S 0.5113(5) 0.3268(2) 0.1707(2) 0.0720(16) Uiso 0.368(5) 1 d PDU A 2
O51' O 0.5235(8) 0.3293(5) 0.2273(4) 0.031(2) Uiso 0.368(5) 1 d PDU A 2
O52' O 0.4610(18) 0.3682(9) 0.1635(10) 0.227(10) Uiso 0.368(5) 1 d PDU A 2
O53' O 0.6027(11) 0.3311(8) 0.1490(8) 0.126(6) Uiso 0.368(5) 1 d PDU A 2
C50' C 0.4148(10) 0.2515(6) 0.1200(5) 0.066(4) Uiso 0.368(5) 1 d PD A 2
F51' F 0.3779(8) 0.2381(5) 0.0658(4) 0.104(4) Uiso 0.368(5) 1 d PD A 2
F52' F 0.4690(14) 0.2098(7) 0.1112(8) 0.217(9) Uiso 0.368(5) 1 d PD A 2
F53' F 0.3485(8) 0.2227(5) 0.1386(5) 0.097(3) Uiso 0.368(5) 1 d PD A 2
Fe1B Fe 0.76852(4) 0.06356(2) 0.39250(2) 0.02783(12) Uani 1 1 d . . .
N1B N 0.6877(2) -0.03793(13) 0.32746(13) 0.0296(6) Uani 1 1 d . B .
C2B C 0.6431(3) -0.06659(17) 0.26527(16) 0.0342(7) Uani 1 1 d . . .
C3B C 0.6664(4) -0.0313(2) 0.23318(19) 0.0511(10) Uani 1 1 d . B .
H3BA H 0.7141 0.0114 0.2545 0.061 Uiso 1 1 calc R . .
C4B C 0.6196(5) -0.0591(2) 0.1711(2) 0.0650(13) Uani 1 1 d . . .
H4BA H 0.6377 -0.0358 0.1495 0.078 Uiso 1 1 calc R B .
C5B C 0.5454(5) -0.1218(2) 0.1388(2) 0.0677(14) Uani 1 1 d . B .
H5BA H 0.5104 -0.1395 0.0962 0.081 Uiso 1 1 calc R . .
C6B C 0.5241(4) -0.1566(2) 0.1683(2) 0.0594(12) Uani 1 1 d . . .
H6BA H 0.4760 -0.1993 0.1459 0.071 Uiso 1 1 calc R B .
C7B C 0.5722(3) -0.13075(17) 0.23247(17) 0.0379(8) Uani 1 1 d . B .
C8B C 0.5536(3) -0.16540(17) 0.26480(18) 0.0391(8) Uani 1 1 d . . .
H8BA H 0.5072 -0.2084 0.2440 0.047 Uiso 1 1 calc R B .
C9B C 0.6028(3) -0.13676(16) 0.32664(17) 0.0334(7) Uani 1 1 d . B .
H9BA H 0.5936 -0.1601 0.3489 0.040 Uiso 1 1 calc R . .
C10B C 0.6667(2) -0.07261(14) 0.35642(15) 0.0253(6) Uani 1 1 d . . .
C11B C 0.7136(2) -0.04020(15) 0.42358(15) 0.0262(6) Uani 1 1 d . B .
H11B H 0.7036 -0.0634 0.4459 0.031 Uiso 1 1 calc R . .
N11B N 0.7674(2) 0.01884(12) 0.45177(12) 0.0251(5) Uani 1 1 d . B .
C12B C 0.8153(2) 0.04768(14) 0.51678(15) 0.0262(6) Uani 1 1 d . . .
C13B C 0.9249(2) 0.05866(15) 0.54013(15) 0.0280(7) Uani 1 1 d . B .
H13B H 0.9683 0.0469 0.5128 0.034 Uiso 1 1 calc R . .
C14B C 0.9732(2) 0.08695(15) 0.60354(16) 0.0295(7) Uani 1 1 d . . .
C15B C 0.9097(2) 0.10634(15) 0.64276(15) 0.0288(7) Uani 1 1 d . B .
H15B H 0.9421 0.1263 0.6858 0.035 Uiso 1 1 calc R . .
C16B C 0.7994(2) 0.09708(15) 0.62026(15) 0.0275(7) Uani 1 1 d . . .
C17B C 0.7295(2) 0.12165(15) 0.66225(15) 0.0285(7) Uani 1 1 d . B .
H17B H 0.7775 0.1609 0.7002 0.034 Uiso 1 1 calc R . .
C18B C 0.6660(2) 0.07387(15) 0.67958(14) 0.0269(7) Uani 1 1 d . . .
C19B C 0.6969(3) 0.07620(17) 0.73661(16) 0.0332(7) Uani 1 1 d . B .
H19B H 0.7641 0.1071 0.7656 0.040 Uiso 1 1 calc R . .
C20B C 0.6310(3) 0.03411(18) 0.75189(16) 0.0368(8) Uani 1 1 d . . .
C21B C 0.5346(3) -0.01163(17) 0.70883(17) 0.0346(8) Uani 1 1 d . B .
H21B H 0.4897 -0.0410 0.7187 0.042 Uiso 1 1 calc R . .
C22B C 0.5024(2) -0.01527(15) 0.65143(15) 0.0284(7) Uani 1 1 d . . .
C23B C 0.5676(2) 0.02847(15) 0.63724(14) 0.0270(7) Uani 1 1 d . B .
O24B O 0.52724(17) 0.02545(11) 0.58135(11) 0.0333(5) Uani 1 1 d . . .
C25B C 0.5783(2) 0.07606(16) 0.56943(16) 0.0286(7) Uani 1 1 d . B .
H25B H 0.5189 0.0842 0.5472 0.034 Uiso 1 1 calc R . .
O26B O 0.64479(16) 0.05653(11) 0.52987(10) 0.0292(5) Uani 1 1 d . . .
C27B C 0.7521(2) 0.06706(15) 0.55701(15) 0.0259(6) Uani 1 1 d . B .
C28B C 1.0919(3) 0.09556(18) 0.62778(18) 0.0369(8) Uani 1 1 d . B .
H28D H 1.1154 0.1208 0.6725 0.055 Uiso 1 1 calc R . .
H28E H 1.1382 0.1172 0.6099 0.055 Uiso 1 1 calc R . .
H28F H 1.0991 0.0542 0.6166 0.055 Uiso 1 1 calc R . .
C29B C 0.6449(3) 0.13648(16) 0.62711(16) 0.0317(7) Uani 1 1 d . . .
H29C H 0.5964 0.1518 0.6523 0.038 Uiso 1 1 calc R B .
H29D H 0.6822 0.1694 0.6167 0.038 Uiso 1 1 calc R . .
C30B C 0.6635(4) 0.0394(2) 0.8151(2) 0.0536(11) Uani 1 1 d . B .
H30D H 0.7389 0.0394 0.8241 0.080 Uiso 1 1 calc R . .
H30E H 0.6132 0.0035 0.8165 0.080 Uiso 1 1 calc R . .
H30F H 0.6596 0.0787 0.8456 0.080 Uiso 1 1 calc R . .
N31B N 0.4009(2) -0.06267(13) 0.60832(13) 0.0285(6) Uani 1 1 d . . .
C31B C 0.4039(3) -0.10777(16) 0.56101(16) 0.0302(7) Uani 1 1 d . . .
H31A H 0.4727 -0.1083 0.5532 0.036 Uiso 1 1 calc R B .
C32B C 0.3020(3) -0.15940(15) 0.51795(16) 0.0296(7) Uani 1 1 d . B .
N33B N 0.2072(2) -0.15239(12) 0.52651(12) 0.0278(6) Uani 1 1 d . . .
C34B C 0.1113(3) -0.20167(15) 0.48939(16) 0.0296(7) Uani 1 1 d . B .
C35B C 0.0098(3) -0.19480(17) 0.49592(17) 0.0348(8) Uani 1 1 d . . .
H35B H 0.0073 -0.1557 0.5243 0.042 Uiso 1 1 calc R B .
C36B C -0.0866(3) -0.24555(19) 0.46054(18) 0.0411(9) Uani 1 1 d . B .
H36B H -0.1553 -0.2409 0.4648 0.049 Uiso 1 1 calc R . .
C37B C -0.0846(3) -0.30365(18) 0.41852(18) 0.0430(9) Uani 1 1 d . . .
H37B H -0.1516 -0.3382 0.3955 0.052 Uiso 1 1 calc R B .
C38B C 0.0123(3) -0.31078(18) 0.41055(18) 0.0425(9) Uani 1 1 d . B .
H38B H 0.0126 -0.3502 0.3815 0.051 Uiso 1 1 calc R . .
C39B C 0.1134(3) -0.25988(16) 0.44520(17) 0.0350(8) Uani 1 1 d . . .
C40B C 0.2144(3) -0.26471(18) 0.43710(18) 0.0418(9) Uani 1 1 d . B .
H40B H 0.2174 -0.3029 0.4073 0.050 Uiso 1 1 calc R . .
C41B C 0.3097(3) -0.21404(17) 0.47232(18) 0.0385(8) Uani 1 1 d . . .
H41B H 0.3789 -0.2159 0.4660 0.046 Uiso 1 1 calc R B .
O45B O 0.9273(7) 0.0573(4) 0.3872(5) 0.0314(15) Uani 0.6250(1) 1 d PU B 1
C45B C 0.9640(6) 0.0491(4) 0.3425(3) 0.0483(16) Uani 0.6250(1) 1 d PU B 1
H45B H 0.9171 0.0412 0.3053 0.058 Uiso 0.6250(1) 1 calc PR B 1
N46B N 1.0645(6) 0.0510(4) 0.3449(4) 0.067(2) Uani 0.6250(1) 1 d PU B 1
C47B C 1.1417(6) 0.0630(4) 0.4016(5) 0.061(2) Uani 0.6250(1) 1 d PU B 1
H47G H 1.1995 0.1043 0.4185 0.091 Uiso 0.6250(1) 1 calc PR B 1
H47H H 1.1752 0.0303 0.3919 0.091 Uiso 0.6250(1) 1 calc PR B 1
H47I H 1.1015 0.0622 0.4318 0.091 Uiso 0.6250(1) 1 calc PR B 1
C48B C 1.1133(10) 0.0437(9) 0.2966(6) 0.140(7) Uani 0.6250(1) 1 d P B 1
H48D H 1.0576 0.0329 0.2596 0.210 Uiso 0.6250(1) 1 calc PR B 1
H48E H 1.1439 0.0099 0.2887 0.210 Uiso 0.6250(1) 1 calc PR B 1
H48F H 1.1724 0.0832 0.3081 0.210 Uiso 0.6250(1) 1 calc PR B 1
N45" N 0.920(2) 0.0627(13) 0.3789(12) 0.045(5) Uiso 0.3750(1) 1 d PU B 2
C46" C 1.0103(15) 0.0572(8) 0.3707(8) 0.068(4) Uiso 0.3750(1) 1 d PU B 2
C47" C 1.112(2) 0.0558(13) 0.3607(13) 0.095(6) Uiso 0.3750(1) 1 d PU B 2
H47J H 1.1015 0.0296 0.3169 0.142 Uiso 0.3750(1) 1 calc PR B 2
H47K H 1.1443 0.0381 0.3844 0.142 Uiso 0.3750(1) 1 calc PR B 2
H47L H 1.1608 0.0987 0.3736 0.142 Uiso 0.3750(1) 1 calc PR B 2
S50B S 0.8058(3) 0.17098(10) 0.33971(12) 0.0784(10) Uani 0.667(5) 1 d PDU B 1
O51B O 0.7824(9) 0.1111(4) 0.3396(6) 0.052(3) Uani 0.667(5) 1 d PDU B 1
O52B O 0.7478(9) 0.2107(5) 0.3741(4) 0.169(5) Uani 0.667(5) 1 d PD B 1
O53B O 0.9261(6) 0.2014(4) 0.3580(5) 0.157(4) Uani 0.667(5) 1 d PDU B 1
C50B C 0.7474(9) 0.1508(5) 0.2607(5) 0.130(5) Uani 0.667(5) 1 d PDU B 1
F51B F 0.7475(8) 0.2013(3) 0.2559(4) 0.147(3) Uani 0.667(5) 1 d PDU B 1
F52B F 0.8037(9) 0.1193(5) 0.2298(4) 0.171(4) Uani 0.667(5) 1 d PDU B 1
F53B F 0.6427(6) 0.1162(4) 0.2435(4) 0.150(3) Uani 0.667(5) 1 d PDU B 1
S50" S 0.8520(3) 0.15535(18) 0.32754(15) 0.0401(10) Uiso 0.333(5) 1 d PDU B 2
O51" O 0.7780(16) 0.1088(9) 0.3363(11) 0.050(7) Uiso 0.333(5) 1 d PDU B 2
O52" O 0.8839(17) 0.2198(7) 0.3755(7) 0.149(7) Uiso 0.333(5) 1 d PDU B 2
O53" O 0.9160(14) 0.1369(10) 0.2884(9) 0.178(9) Uiso 0.333(5) 1 d PD B 2
C50" C 0.7456(14) 0.1626(8) 0.2686(8) 0.150(9) Uiso 0.333(5) 1 d PDU B 2
F51" F 0.8169(16) 0.1929(10) 0.2485(9) 0.190(7) Uiso 0.333(5) 1 d PDU B 2
F52" F 0.6923(15) 0.1055(8) 0.2284(7) 0.163(6) Uiso 0.333(5) 1 d PDU B 2
F53" F 0.6986(14) 0.1941(9) 0.3026(9) 0.185(6) Uiso 0.333(5) 1 d PDU B 2
Fe1C Fe 0.86387(4) 0.67686(2) 0.06055(2) 0.02897(13) Uani 1 1 d . . .
N1C N 0.8416(2) 0.64602(14) -0.03835(13) 0.0312(6) Uani 1 1 d . C .
C2C C 0.8720(3) 0.68043(19) -0.06863(17) 0.0397(8) Uani 1 1 d . . .
C3C C 0.9268(4) 0.7465(2) -0.0348(2) 0.0588(12) Uani 1 1 d . C .
H3CA H 0.9410 0.7673 0.0085 0.071 Uiso 1 1 calc R . .
C4C C 0.9591(5) 0.7801(3) -0.0653(3) 0.0795(17) Uani 1 1 d . . .
H4CA H 0.9954 0.8245 -0.0427 0.095 Uiso 1 1 calc R C .
C5C C 0.9396(6) 0.7503(3) -0.1293(3) 0.090(2) Uani 1 1 d . C .
H5CA H 0.9657 0.7742 -0.1492 0.108 Uiso 1 1 calc R . .
C6C C 0.8836(5) 0.6876(3) -0.1625(3) 0.0783(16) Uani 1 1 d . . .
H6CA H 0.8676 0.6681 -0.2059 0.094 Uiso 1 1 calc R C .
C7C C 0.8489(4) 0.6508(2) -0.13353(19) 0.0491(10) Uani 1 1 d . C .
C8C C 0.7934(4) 0.5858(2) -0.16611(18) 0.0517(11) Uani 1 1 d . . .
H8CA H 0.7747 0.5651 -0.2096 0.062 Uiso 1 1 calc R C .
C9C C 0.7662(3) 0.55189(19) -0.13555(16) 0.0398(8) Uani 1 1 d . C .
H9CA H 0.7295 0.5075 -0.1574 0.048 Uiso 1 1 calc R . .
C10C C 0.7931(3) 0.58372(16) -0.07140(15) 0.0303(7) Uani 1 1 d . . .
C11C C 0.7652(2) 0.54815(16) -0.03778(15) 0.0300(7) Uani 1 1 d . C .
H11C H 0.7335 0.5035 -0.0595 0.036 Uiso 1 1 calc R . .
N11C N 0.7828(2) 0.57611(13) 0.01987(13) 0.0282(6) Uani 1 1 d . C .
C12C C 0.7495(2) 0.53862(15) 0.05039(15) 0.0274(7) Uani 1 1 d . . .
C13C C 0.6489(3) 0.53065(16) 0.06307(15) 0.0307(7) Uani 1 1 d . C .
H13C H 0.6011 0.5494 0.0513 0.037 Uiso 1 1 calc R . .
C14C C 0.6174(2) 0.49511(16) 0.09302(16) 0.0315(7) Uani 1 1 d . . .
C15C C 0.6889(3) 0.46877(16) 0.11057(15) 0.0299(7) Uani 1 1 d . C .
H15C H 0.6680 0.4449 0.1314 0.036 Uiso 1 1 calc R . .
C16C C 0.7904(3) 0.47645(15) 0.09835(15) 0.0272(7) Uani 1 1 d . . .
C17C C 0.8716(3) 0.44945(16) 0.11764(15) 0.0302(7) Uani 1 1 d . C .
H17C H 0.8623 0.4466 0.1557 0.036 Uiso 1 1 calc R . .
C18C C 0.8591(3) 0.38545(17) 0.06800(16) 0.0308(7) Uani 1 1 d . . .
C19C C 0.7961(3) 0.32957(18) 0.06462(18) 0.0385(8) Uani 1 1 d . C .
H19C H 0.7578 0.3310 0.0946 0.046 Uiso 1 1 calc R . .
C20C C 0.7872(3) 0.27095(19) 0.0184(2) 0.0459(9) Uani 1 1 d . . .
C21C C 0.8425(3) 0.26986(19) -0.02584(19) 0.0433(9) Uani 1 1 d . C .
H21C H 0.8361 0.2307 -0.0584 0.052 Uiso 1 1 calc R . .
C22C C 0.9070(3) 0.32597(17) -0.02246(15) 0.0309(7) Uani 1 1 d . . .
C23C C 0.9151(2) 0.38345(16) 0.02389(16) 0.0288(7) Uani 1 1 d . C .
O24C O 0.97968(19) 0.43625(11) 0.02340(11) 0.0340(5) Uani 1 1 d . . .
C25C C 0.9951(3) 0.49674(16) 0.07181(16) 0.0320(7) Uani 1 1 d . C .
H25C H 1.0707 0.5254 0.0792 0.038 Uiso 1 1 calc R . .
O26C O 0.91861(18) 0.52139(12) 0.05278(12) 0.0355(6) Uani 1 1 d . . .
C27C C 0.8202(2) 0.51115(16) 0.06721(15) 0.0285(7) Uani 1 1 d . C .
C28C C 0.5068(3) 0.4856(2) 0.10673(19) 0.0436(9) Uani 1 1 d . C .
H28G H 0.5019 0.4638 0.1319 0.065 Uiso 1 1 calc R . .
H28H H 0.4477 0.4603 0.0682 0.065 Uiso 1 1 calc R . .
H28I H 0.4992 0.5267 0.1290 0.065 Uiso 1 1 calc R . .
C29C C 0.9876(3) 0.49483(18) 0.13072(17) 0.0365(8) Uani 1 1 d . . .
H29E H 0.9992 0.5374 0.1634 0.044 Uiso 1 1 calc R C .
H29F H 1.0442 0.4795 0.1441 0.044 Uiso 1 1 calc R . .
C30C C 0.7218(5) 0.2107(2) 0.0172(3) 0.0694(15) Uani 1 1 d . C .
H30G H 0.7677 0.2012 0.0444 0.104 Uiso 1 1 calc R . .
H30H H 0.6982 0.1761 -0.0247 0.104 Uiso 1 1 calc R . .
H30I H 0.6569 0.2156 0.0313 0.104 Uiso 1 1 calc R . .
N31C N 0.9674(2) 0.32313(13) -0.06724(13) 0.0310(6) Uani 1 1 d . . .
C31C C 0.9218(3) 0.32231(17) -0.11571(17) 0.0350(8) Uani 1 1 d . . .
H31C H 0.8524 0.3278 -0.1203 0.042 Uiso 1 1 calc R C .
C32C C 0.9754(3) 0.31284(16) -0.16563(16) 0.0311(7) Uani 1 1 d . C .
N33C N 1.0794(2) 0.31550(13) -0.15233(13) 0.0280(6) Uani 1 1 d . . .
C34C C 1.1261(3) 0.29920(15) -0.20010(15) 0.0291(7) Uani 1 1 d . C .
C35C C 1.2380(3) 0.30410(19) -0.18767(18) 0.0400(8) Uani 1 1 d . . .
H35C H 1.2809 0.3205 -0.1467 0.048 Uiso 1 1 calc R C .
C36C C 1.2842(3) 0.2849(2) -0.2355(2) 0.0472(10) Uani 1 1 d . C .
H36C H 1.3598 0.2894 -0.2271 0.057 Uiso 1 1 calc R . .
C37C C 1.2211(4) 0.2589(2) -0.2964(2) 0.0481(10) Uani 1 1 d . . .
H37C H 1.2535 0.2438 -0.3289 0.058 Uiso 1 1 calc R C .
C38C C 1.1146(3) 0.25508(18) -0.30961(17) 0.0411(9) Uani 1 1 d . C .
H38C H 1.0732 0.2379 -0.3511 0.049 Uiso 1 1 calc R . .
C39C C 1.0643(3) 0.27686(16) -0.26126(16) 0.0329(7) Uani 1 1 d . . .
C40C C 0.9572(3) 0.27757(18) -0.27181(17) 0.0394(8) Uani 1 1 d . C .
H40C H 0.9156 0.2650 -0.3121 0.047 Uiso 1 1 calc R . .
C41C C 0.9124(3) 0.29632(19) -0.22408(18) 0.0404(9) Uani 1 1 d . . .
H41C H 0.8402 0.2982 -0.2303 0.048 Uiso 1 1 calc R C .
N45C N 0.6956(3) 0.68076(16) 0.04505(16) 0.0462(8) Uani 1 1 d . C .
C46C C 0.6170(4) 0.6875(2) 0.0275(2) 0.0532(11) Uani 1 1 d . . .
C47C C 0.5112(5) 0.6916(4) 0.0054(3) 0.097(2) Uani 1 1 d . C .
H47M H 0.4932 0.6751 -0.0392 0.145 Uiso 1 1 calc R . .
H47N H 0.5157 0.7357 0.0247 0.145 Uiso 1 1 calc R . .
H47O H 0.4538 0.6667 0.0157 0.145 Uiso 1 1 calc R . .
S50C S 0.9788(3) 0.83358(12) 0.15028(11) 0.0416(6) Uani 0.747(11) 1 d PDU C 1
O51C O 0.9030(7) 0.7740(3) 0.0997(3) 0.0434(17) Uani 0.747(11) 1 d PDU C 1
O52C O 1.0481(6) 0.8726(4) 0.1323(4) 0.097(3) Uani 0.747(11) 1 d PDU C 1
O53C O 1.0311(5) 0.8274(3) 0.2013(2) 0.0616(15) Uani 0.747(11) 1 d PDU C 1
C50C C 0.8817(9) 0.8708(4) 0.1770(4) 0.099(3) Uani 0.747(11) 1 d PDU C 1
F51C F 0.9342(11) 0.9268(3) 0.2250(4) 0.184(4) Uani 0.747(11) 1 d PDU C 1
F52C F 0.8113(8) 0.8375(4) 0.1944(4) 0.132(3) Uani 0.747(11) 1 d PDU C 1
F53C F 0.8274(8) 0.8795(4) 0.1332(4) 0.142(3) Uani 0.747(11) 1 d PDU C 1
S50* S 0.9633(10) 0.8384(6) 0.1465(6) 0.075(4) Uiso 0.253(11) 1 d PDU C 2
O51* O 0.9222(19) 0.7735(8) 0.0998(10) 0.036(5) Uiso 0.253(11) 1 d PDU C 2
O52* O 1.0191(17) 0.8809(11) 0.1262(11) 0.086(7) Uiso 0.253(11) 1 d PDU C 2
O53* O 1.0124(16) 0.8485(11) 0.2060(8) 0.092(7) Uiso 0.253(11) 1 d PDU C 2
C50* C 0.8379(15) 0.8557(9) 0.1531(9) 0.134(9) Uiso 0.253(11) 1 d PDU C 2
F51* F 0.8619(16) 0.9141(7) 0.1962(10) 0.118(6) Uiso 0.253(11) 1 d PDU C 2
F52* F 0.7697(13) 0.8162(8) 0.1658(9) 0.103(7) Uiso 0.253(11) 1 d PDU C 2
F53* F 0.7854(15) 0.8495(11) 0.0994(10) 0.132(8) Uiso 0.253(11) 1 d PDU C 2
S60 S 0.34964(8) 0.63993(5) 0.17679(5) 0.0474(3) Uani 1 1 d . . .
O61 O 0.2439(3) 0.59185(16) 0.14443(18) 0.0749(11) Uani 1 1 d . . .
O62 O 0.4313(3) 0.6205(3) 0.2005(2) 0.0958(14) Uani 1 1 d . . .
O63 O 0.3469(3) 0.70051(16) 0.2100(2) 0.0903(14) Uani 1 1 d . . .
C60 C 0.3957(4) 0.6473(2) 0.1148(3) 0.0658(14) Uani 1 1 d . . .
F61 F 0.4966(2) 0.69125(15) 0.13290(16) 0.0789(9) Uani 1 1 d . . .
F62 F 0.3310(3) 0.6646(2) 0.0838(2) 0.1131(14) Uani 1 1 d . . .
F63 F 0.4068(3) 0.59438(17) 0.07345(18) 0.1032(12) Uani 1 1 d . . .
S70 S 0.63979(8) 0.80815(5) 0.46240(5) 0.0444(2) Uani 1 1 d . . .
O71 O 0.7238(3) 0.83111(16) 0.43867(16) 0.0605(8) Uani 1 1 d . . .
O72 O 0.6752(3) 0.7904(2) 0.5082(2) 0.0867(12) Uani 1 1 d . . .
O73 O 0.5671(3) 0.84224(16) 0.4735(2) 0.0854(13) Uani 1 1 d . . .
C70 C 0.5553(5) 0.7322(2) 0.3995(3) 0.0691(15) Uani 1 1 d . . .
F71 F 0.4713(3) 0.70273(13) 0.41380(15) 0.0742(8) Uani 1 1 d . . .
F72 F 0.5109(4) 0.73782(19) 0.35105(19) 0.1364(19) Uani 1 1 d U . .
F73 F 0.6123(4) 0.69465(16) 0.3817(2) 0.1151(16) Uani 1 1 d U . .
S80 S 0.1942(2) 0.50685(19) 0.35171(11) 0.0671(9) Uani 0.560(4) 1 d PDU D 2
O81 O 0.2907(9) 0.5504(7) 0.4010(4) 0.120(4) Uani 0.560(4) 1 d PDU D 2
O82 O 0.2050(6) 0.4487(4) 0.3084(3) 0.084(3) Uani 0.560(4) 1 d PD D 2
O83 O 0.0881(6) 0.4969(5) 0.3653(4) 0.121(3) Uani 0.560(4) 1 d PDU D 2
C80 C 0.1847(7) 0.5467(4) 0.3037(4) 0.080(3) Uani 0.560(4) 1 d PDU D 2
F81 F 0.1049(5) 0.5107(3) 0.2525(3) 0.102(2) Uani 0.560(4) 1 d PDU D 2
F82 F 0.1581(6) 0.5963(3) 0.3314(4) 0.141(4) Uani 0.560(4) 1 d PDU D 2
F83 F 0.2750(5) 0.5613(3) 0.2876(3) 0.103(2) Uani 0.560(4) 1 d PDU D 2
S80' S 0.2203(2) 0.53836(15) 0.35592(14) 0.0474(8) Uiso 0.440(4) 1 d PDU D 1
O81' O 0.3143(9) 0.5486(7) 0.4048(6) 0.089(4) Uiso 0.440(4) 1 d PDU D 1
O82' O 0.1616(8) 0.5786(4) 0.3760(5) 0.092(3) Uiso 0.440(4) 1 d PDU D 1
O83' O 0.2430(8) 0.5160(5) 0.2992(4) 0.087(3) Uiso 0.440(4) 1 d PDU D 1
C80' C 0.1245(8) 0.4646(5) 0.3505(4) 0.055(2) Uiso 0.440(4) 1 d PDU D 1
F81' F 0.0329(7) 0.4432(4) 0.3070(4) 0.111(3) Uiso 0.440(4) 1 d PDU D 1
F82' F 0.1632(7) 0.4179(4) 0.3335(4) 0.096(3) Uiso 0.440(4) 1 d PDU D 1
F83' F 0.1008(7) 0.4725(4) 0.4011(4) 0.108(3) Uiso 0.440(4) 1 d PDU D 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N45' Fe1A O51A 71.4(4) . .
N45' Fe1A O45A 12.8(4) . .
O51A Fe1A O45A 84.2(3) . .
N45' Fe1A N11A 100.8(3) . .
O51A Fe1A N11A 172.2(2) . .
O45A Fe1A N11A 88.0(2) . .
N45' Fe1A N31A 162.4(3) . 2_666
O51A Fe1A N31A 91.6(2) . 2_666
O45A Fe1A N31A 173.8(2) . 2_666
N11A Fe1A N31A 96.25(11) . 2_666
N45' Fe1A N33A 107.8(4) . 2_666
O51A Fe1A N33A 90.2(2) . 2_666
O45A Fe1A N33A 108.5(2) . 2_666
N11A Fe1A N33A 91.39(11) . 2_666
N31A Fe1A N33A 75.98(11) 2_666 2_666
N45' Fe1A N1A 93.7(4) . .
O51A Fe1A N1A 104.5(2) . .
O45A Fe1A N1A 90.8(3) . .
N11A Fe1A N1A 76.56(11) . .
N31A Fe1A N1A 85.88(11) 2_666 .
N33A Fe1A N1A 157.06(11) 2_666 .
N45' Fe1A O51' 82.2(4) . .
O51A Fe1A O51' 10.9(3) . .
O45A Fe1A O51' 94.9(3) . .
N11A Fe1A O51' 175.7(3) . .
N31A Fe1A O51' 81.1(3) 2_666 .
N33A Fe1A O51' 84.8(3) 2_666 .
N1A Fe1A O51' 106.4(3) . .
C10A N1A C2A 118.1(3) . .
C10A N1A Fe1A 111.6(2) . .
C2A N1A Fe1A 129.2(3) . .
N1A C2A C7A 121.0(4) . .
N1A C2A C3A 119.7(3) . .
C7A C2A C3A 119.3(4) . .
C4A C3A C2A 119.9(4) . .
C3A C4A C5A 120.9(5) . .
C6A C5A C4A 120.1(4) . .
C5A C6A C7A 120.6(4) . .
C8A C7A C2A 118.7(4) . .
C8A C7A C6A 122.2(4) . .
C2A C7A C6A 119.1(4) . .
C9A C8A C7A 119.6(4) . .
C8A C9A C10A 118.3(4) . .
N1A C10A C9A 124.0(4) . .
N1A C10A C11A 117.2(3) . .
C9A C10A C11A 118.8(3) . .
N11A C11A C10A 120.3(3) . .
C11A N11A C12A 117.9(3) . .
C11A N11A Fe1A 113.4(2) . .
C12A N11A Fe1A 128.3(2) . .
C13A C12A C27A 120.5(3) . .
C13A C12A N11A 120.7(3) . .
C27A C12A N11A 118.8(3) . .
C12A C13A C14A 120.1(3) . .
C15A C14A C13A 118.7(3) . .
C15A C14A C28A 120.3(3) . .
C13A C14A C28A 121.0(3) . .
C16A C15A C14A 121.8(3) . .
C15A C16A C27A 119.0(3) . .
C15A C16A C17A 122.9(3) . .
C27A C16A C17A 118.2(3) . .
C18A C17A C16A 111.4(3) . .
C18A C17A C29A 108.2(3) . .
C16A C17A C29A 107.3(3) . .
C19A C18A C23A 119.0(3) . .
C19A C18A C17A 123.7(3) . .
C23A C18A C17A 117.3(3) . .
C20A C19A C18A 121.8(4) . .
C19A C20A C21A 118.0(4) . .
C19A C20A C30A 120.7(4) . .
C21A C20A C30A 121.2(4) . .
C22A C21A C20A 122.0(4) . .
C21A C22A C23A 119.2(3) . .
C21A C22A N31A 119.7(3) . .
C23A C22A N31A 121.1(3) . .
O24A C23A C22A 116.8(3) . .
O24A C23A C18A 123.2(3) . .
C22A C23A C18A 120.0(3) . .
C23A O24A C25A 119.0(3) . .
O24A C25A O26A 108.9(3) . .
O24A C25A C29A 114.0(3) . .
O26A C25A C29A 111.0(3) . .
C27A O26A C25A 116.9(3) . .
O26A C27A C16A 124.1(3) . .
O26A C27A C12A 115.9(3) . .
C16A C27A C12A 119.9(3) . .
C25A C29A C17A 106.6(3) . .
C31A N31A C22A 117.9(3) . .
C31A N31A Fe1A 113.9(2) . 2_666
C22A N31A Fe1A 128.1(3) . 2_666
N31A C31A C32A 120.6(3) . .
N33A C32A C41A 123.4(4) . .
N33A C32A C31A 116.9(3) . .
C41A C32A C31A 119.7(3) . .
C32A N33A C34A 118.6(3) . .
C32A N33A Fe1A 112.2(2) . 2_666
C34A N33A Fe1A 128.1(2) . 2_666
N33A C34A C35A 119.9(3) . .
N33A C34A C39A 120.9(3) . .
C35A C34A C39A 119.2(3) . .
C36A C35A C34A 120.6(4) . .
C35A C36A C37A 120.1(4) . .
C38A C37A C36A 121.0(4) . .
C37A C38A C39A 121.1(4) . .
C40A C39A C38A 124.1(4) . .
C40A C39A C34A 118.0(4) . .
C38A C39A C34A 117.9(4) . .
C41A C40A C39A 120.4(4) . .
C40A C41A C32A 118.4(4) . .
C45A O45A Fe1A 153.0(8) . .
O45A C45A N46A 130.2(9) . .
C45A N46A C48A 108.7(12) . .
C45A N46A C47A 123.7(9) . .
C48A N46A C47A 127.6(12) . .
C46' N45' Fe1A 170.1(15) . .
N45' C46' C47' 166(2) . .
O53A S50A O52A 115.2(5) . .
O53A S50A O51A 113.5(5) . .
O52A S50A O51A 114.5(5) . .
O53A S50A C50A 110.0(6) . .
O52A S50A C50A 100.5(5) . .
O51A S50A C50A 101.3(5) . .
S50A O51A Fe1A 153.2(5) . .
F51A C50A F52A 102.7(11) . .
F51A C50A F53A 103.2(11) . .
F52A C50A F53A 102.6(10) . .
F51A C50A S50A 118.7(9) . .
F52A C50A S50A 117.9(9) . .
F53A C50A S50A 109.7(9) . .
O51' S50' O53' 117.1(9) . .
O51' S50' O52' 113.8(10) . .
O53' S50' O52' 110.0(10) . .
O51' S50' C50' 104.6(6) . .
O53' S50' C50' 105.9(8) . .
O52' S50' C50' 104.0(9) . .
S50' O51' Fe1A 145.7(7) . .
F51' C50' F53' 112.8(11) . .
F51' C50' F52' 98.4(11) . .
F53' C50' F52' 90.7(10) . .
F51' C50' S50' 119.3(9) . .
F53' C50' S50' 120.7(9) . .
F52' C50' S50' 107.1(10) . .
N45" Fe1B O51B 80.4(7) . .
N45" Fe1B O51" 81.2(8) . .
O51B Fe1B O51" 2.1(9) . .
N45" Fe1B O45B 8.1(8) . .
O51B Fe1B O45B 88.5(4) . .
O51" Fe1B O45B 89.2(6) . .
N45" Fe1B N11B 96.4(6) . .
O51B Fe1B N11B 175.5(3) . .
O51" Fe1B N11B 177.2(5) . .
O45B Fe1B N11B 88.3(2) . .
N45" Fe1B N33B 108.6(8) . 2_656
O51B Fe1B N33B 89.7(3) . 2_656
O51" Fe1B N33B 91.3(6) . 2_656
O45B Fe1B N33B 107.9(3) . 2_656
N11B Fe1B N33B 88.24(10) . 2_656
N45" Fe1B N31B 170.6(7) . 2_656
O51B Fe1B N31B 91.8(3) . 2_656
O51" Fe1B N31B 91.0(6) . 2_656
O45B Fe1B N31B 175.5(3) . 2_656
N11B Fe1B N31B 91.60(10) . 2_656
N33B Fe1B N31B 76.57(10) 2_656 2_656
N45" Fe1B N1B 92.3(8) . .
O51B Fe1B N1B 106.6(3) . .
O51" Fe1B N1B 104.6(6) . .
O45B Fe1B N1B 90.9(3) . .
N11B Fe1B N1B 76.66(10) . .
N33B Fe1B N1B 155.60(10) 2_656 .
N31B Fe1B N1B 84.70(10) 2_656 .
C10B N1B C2B 118.1(3) . .
C10B N1B Fe1B 111.8(2) . .
C2B N1B Fe1B 129.2(2) . .
N1B C2B C3B 119.3(3) . .
N1B C2B C7B 121.3(3) . .
C3B C2B C7B 119.4(3) . .
C4B C3B C2B 119.7(4) . .
C3B C4B C5B 121.2(5) . .
C6B C5B C4B 119.9(4) . .
C5B C6B C7B 121.3(4) . .
C8B C7B C2B 118.4(3) . .
C8B C7B C6B 123.2(4) . .
C2B C7B C6B 118.4(4) . .
C9B C8B C7B 119.5(3) . .
C8B C9B C10B 118.9(3) . .
N1B C10B C9B 123.6(3) . .
N1B C10B C11B 116.9(3) . .
C9B C10B C11B 119.4(3) . .
N11B C11B C10B 120.3(3) . .
C11B N11B C12B 118.1(3) . .
C11B N11B Fe1B 113.5(2) . .
C12B N11B Fe1B 128.4(2) . .
C13B C12B C27B 119.6(3) . .
C13B C12B N11B 120.2(3) . .
C27B C12B N11B 120.2(3) . .
C12B C13B C14B 121.0(3) . .
C15B C14B C13B 118.7(3) . .
C15B C14B C28B 121.4(3) . .
C13B C14B C28B 119.9(3) . .
C14B C15B C16B 121.3(3) . .
C27B C16B C15B 119.0(3) . .
C27B C16B C17B 118.4(3) . .
C15B C16B C17B 122.5(3) . .
C18B C17B C29B 106.9(2) . .
C18B C17B C16B 113.4(3) . .
C29B C17B C16B 107.3(3) . .
C23B C18B C19B 119.2(3) . .
C23B C18B C17B 117.1(3) . .
C19B C18B C17B 123.4(3) . .
C20B C19B C18B 121.1(3) . .
C21B C20B C19B 119.0(3) . .
C21B C20B C30B 120.8(4) . .
C19B C20B C30B 120.2(3) . .
C20B C21B C22B 121.0(3) . .
C21B C22B C23B 119.5(3) . .
C21B C22B N31B 119.4(3) . .
C23B C22B N31B 121.0(3) . .
O24B C23B C18B 123.0(3) . .
O24B C23B C22B 116.9(3) . .
C18B C23B C22B 120.1(3) . .
C23B O24B C25B 119.3(2) . .
O26B C25B O24B 108.5(3) . .
O26B C25B C29B 111.1(2) . .
O24B C25B C29B 113.1(3) . .
C27B O26B C25B 117.3(2) . .
O26B C27B C16B 123.9(3) . .
O26B C27B C12B 115.7(3) . .
C16B C27B C12B 120.4(3) . .
C25B C29B C17B 107.0(3) . .
C31B N31B C22B 119.1(3) . .
C31B N31B Fe1B 112.4(2) . 2_656
C22B N31B Fe1B 128.1(2) . 2_656
N31B C31B C32B 120.7(3) . .
N33B C32B C41B 123.8(3) . .
N33B C32B C31B 117.2(3) . .
C41B C32B C31B 118.9(3) . .
C32B N33B C34B 118.2(3) . .
C32B N33B Fe1B 112.3(2) . 2_656
C34B N33B Fe1B 129.1(2) . 2_656
N33B C34B C35B 119.4(3) . .
N33B C34B C39B 120.9(3) . .
C35B C34B C39B 119.6(3) . .
C36B C35B C34B 119.4(3) . .
C35B C36B C37B 121.2(4) . .
C38B C37B C36B 120.4(3) . .
C37B C38B C39B 120.6(4) . .
C40B C39B C38B 122.4(3) . .
C40B C39B C34B 118.8(3) . .
C38B C39B C34B 118.8(3) . .
C41B C40B C39B 119.8(3) . .
C40B C41B C32B 118.2(3) . .
C45B O45B Fe1B 126.1(7) . .
O45B C45B N46B 122.0(8) . .
C45B N46B C48B 125.5(9) . .
C45B N46B C47B 121.7(7) . .
C48B N46B C47B 112.8(8) . .
C46" N45" Fe1B 174.6(19) . .
N45" C46" C47" 175(2) . .
O51B S50B O52B 114.9(6) . .
O51B S50B O53B 107.9(6) . .
O52B S50B O53B 114.7(6) . .
O51B S50B C50B 104.0(5) . .
O52B S50B C50B 104.2(5) . .
O53B S50B C50B 110.6(5) . .
S50B O51B Fe1B 146.1(8) . .
F51B C50B F52B 116.2(10) . .
F51B C50B F53B 104.7(9) . .
F52B C50B F53B 111.6(10) . .
F51B C50B S50B 110.4(8) . .
F52B C50B S50B 105.1(8) . .
F53B C50B S50B 108.7(7) . .
O53" S50" O51" 118.6(10) . .
O53" S50" O52" 121.8(10) . .
O51" S50" O52" 115.8(10) . .
O53" S50" C50" 95.1(8) . .
O51" S50" C50" 98.5(8) . .
O52" S50" C50" 96.1(8) . .
S50" O51" Fe1B 141.8(15) . .
F53" C50" F52" 120.2(14) . .
F53" C50" F51" 116.3(14) . .
F52" C50" F51" 112.2(13) . .
F53" C50" S50" 101.9(12) . .
F52" C50" S50" 103.6(12) . .
F51" C50" S50" 98.3(11) . .
O51* Fe1C O51C 7.0(9) . .
O51* Fe1C N11C 172.9(7) . .
O51C Fe1C N11C 165.9(3) . .
O51* Fe1C N31C 89.9(7) . 2_765
O51C Fe1C N31C 96.9(3) . 2_765
N11C Fe1C N31C 97.13(10) . 2_765
O51* Fe1C N1C 104.1(7) . .
O51C Fe1C N1C 104.6(3) . .
N11C Fe1C N1C 77.01(11) . .
N31C Fe1C N1C 87.49(10) 2_765 .
O51* Fe1C N33C 88.9(7) . 2_765
O51C Fe1C N33C 90.2(2) . 2_765
N11C Fe1C N33C 92.19(10) . 2_765
N31C Fe1C N33C 76.11(10) 2_765 2_765
N1C Fe1C N33C 159.18(10) . 2_765
O51* Fe1C N45C 87.6(7) . .
O51C Fe1C N45C 80.6(3) . .
N11C Fe1C N45C 85.50(11) . .
N31C Fe1C N45C 172.90(13) 2_765 .
N1C Fe1C N45C 86.68(12) . .
N33C Fe1C N45C 110.46(12) 2_765 .
C10C N1C C2C 118.2(3) . .
C10C N1C Fe1C 111.6(2) . .
C2C N1C Fe1C 130.2(2) . .
N1C C2C C3C 119.7(3) . .
N1C C2C C7C 121.0(4) . .
C3C C2C C7C 119.3(4) . .
C4C C3C C2C 119.2(5) . .
C3C C4C C5C 121.3(5) . .
C6C C5C C4C 120.2(5) . .
C5C C6C C7C 120.8(5) . .
C8C C7C C6C 122.5(4) . .
C8C C7C C2C 118.4(4) . .
C6C C7C C2C 119.1(5) . .
C9C C8C C7C 120.1(4) . .
C8C C9C C10C 118.8(4) . .
N1C C10C C9C 123.4(3) . .
N1C C10C C11C 117.0(3) . .
C9C C10C C11C 119.6(3) . .
N11C C11C C10C 120.9(3) . .
C11C N11C C12C 118.4(3) . .
C11C N11C Fe1C 113.5(2) . .
C12C N11C Fe1C 128.1(2) . .
C13C C12C C27C 120.4(3) . .
C13C C12C N11C 120.2(3) . .
C27C C12C N11C 119.4(3) . .
C12C C13C C14C 120.2(3) . .
C15C C14C C13C 119.1(3) . .
C15C C14C C28C 120.3(3) . .
C13C C14C C28C 120.6(3) . .
C14C C15C C16C 121.5(3) . .
C15C C16C C27C 118.9(3) . .
C15C C16C C17C 123.1(3) . .
C27C C16C C17C 118.0(3) . .
C18C C17C C16C 112.4(3) . .
C18C C17C C29C 108.0(3) . .
C16C C17C C29C 107.1(3) . .
C19C C18C C23C 119.1(3) . .
C19C C18C C17C 123.2(3) . .
C23C C18C C17C 117.6(3) . .
C18C C19C C20C 121.9(3) . .
C21C C20C C19C 118.2(4) . .
C21C C20C C30C 121.0(4) . .
C19C C20C C30C 120.8(4) . .
C22C C21C C20C 120.3(4) . .
C23C C22C C21C 120.6(3) . .
C23C C22C N31C 120.6(3) . .
C21C C22C N31C 118.8(3) . .
O24C C23C C22C 116.6(3) . .
O24C C23C C18C 123.4(3) . .
C22C C23C C18C 120.0(3) . .
C23C O24C C25C 118.9(3) . .
O26C C25C O24C 109.3(3) . .
O26C C25C C29C 111.9(3) . .
O24C C25C C29C 112.3(3) . .
C27C O26C C25C 118.3(3) . .
O26C C27C C12C 116.7(3) . .
O26C C27C C16C 123.5(3) . .
C12C C27C C16C 119.9(3) . .
C25C C29C C17C 106.6(3) . .
C31C N31C C22C 118.4(3) . .
C31C N31C Fe1C 113.8(2) . 2_765
C22C N31C Fe1C 127.7(2) . 2_765
N31C C31C C32C 120.5(3) . .
N33C C32C C41C 124.6(3) . .
N33C C32C C31C 116.2(3) . .
C41C C32C C31C 118.9(3) . .
C32C N33C C34C 117.0(3) . .
C32C N33C Fe1C 112.6(2) . 2_765
C34C N33C Fe1C 128.5(2) . 2_765
N33C C34C C35C 118.9(3) . .
N33C C34C C39C 121.5(3) . .
C35C C34C C39C 119.6(3) . .
C36C C35C C34C 119.5(4) . .
C35C C36C C37C 120.9(4) . .
C38C C37C C36C 120.8(3) . .
C37C C38C C39C 120.2(4) . .
C40C C39C C34C 118.6(3) . .
C40C C39C C38C 122.7(3) . .
C34C C39C C38C 118.7(3) . .
C41C C40C C39C 119.8(3) . .
C40C C41C C32C 118.3(3) . .
C46C N45C Fe1C 163.7(4) . .
N45C C46C C47C 175.4(6) . .
O52C S50C O53C 115.8(4) . .
O52C S50C O51C 114.5(4) . .
O53C S50C O51C 113.7(4) . .
O52C S50C C50C 106.4(5) . .
O53C S50C C50C 104.6(4) . .
O51C S50C C50C 99.7(4) . .
S50C O51C Fe1C 143.3(6) . .
F52C C50C F51C 107.3(8) . .
F52C C50C F53C 109.9(8) . .
F51C C50C F53C 107.6(7) . .
F52C C50C S50C 111.6(5) . .
F51C C50C S50C 110.0(7) . .
F53C C50C S50C 110.4(6) . .
O53* S50* O52* 117.2(11) . .
O53* S50* O51* 114.8(11) . .
O52* S50* O51* 112.9(11) . .
O53* S50* C50* 103.9(9) . .
O52* S50* C50* 103.1(9) . .
O51* S50* C50* 102.5(9) . .
S50* O51* Fe1C 159.5(17) . .
F52* C50* F51* 109.5(13) . .
F52* C50* F53* 107.1(13) . .
F51* C50* F53* 109.3(13) . .
F52* C50* S50* 111.8(12) . .
F51* C50* S50* 109.8(11) . .
F53* C50* S50* 109.2(11) . .
O63 S60 O62 120.3(3) . .
O63 S60 O61 114.5(2) . .
O62 S60 O61 114.9(3) . .
O63 S60 C60 100.3(3) . .
O62 S60 C60 101.1(2) . .
O61 S60 C60 101.0(2) . .
F62 C60 F61 104.2(5) . .
F62 C60 F63 107.1(5) . .
F61 C60 F63 103.1(4) . .
F62 C60 S60 113.2(4) . .
F61 C60 S60 113.8(4) . .
F63 C60 S60 114.3(4) . .
O73 S70 O71 113.8(2) . .
O73 S70 O72 116.7(3) . .
O71 S70 O72 115.1(2) . .
O73 S70 C70 103.8(3) . .
O71 S70 C70 103.8(2) . .
O72 S70 C70 100.8(3) . .
F73 C70 F71 107.4(4) . .
F73 C70 F72 107.7(5) . .
F71 C70 F72 106.3(5) . .
F73 C70 S70 111.7(5) . .
F71 C70 S70 112.4(4) . .
F72 C70 S70 111.1(4) . .
O81 S80 O83 118.2(6) . .
O81 S80 O82 115.7(6) . .
O83 S80 O82 113.1(5) . .
O81 S80 C80 102.6(7) . .
O83 S80 C80 103.2(5) . .
O82 S80 C80 100.7(4) . .
F82 C80 F83 111.0(8) . .
F82 C80 F81 104.5(7) . .
F83 C80 F81 106.2(8) . .
F82 C80 S80 110.4(7) . .
F83 C80 S80 112.8(6) . .
F81 C80 S80 111.6(7) . .
O82' S80' O83' 126.7(6) . .
O82' S80' O81' 114.2(7) . .
O83' S80' O81' 110.3(7) . .
O82' S80' C80' 100.2(5) . .
O83' S80' C80' 101.9(5) . .
O81' S80' C80' 97.2(6) . .
F83' C80' F81' 109.0(9) . .
F83' C80' F82' 107.6(9) . .
F81' C80' F82' 104.0(8) . .
F83' C80' S80' 113.2(7) . .
F81' C80' S80' 109.8(7) . .
F82' C80' S80' 112.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A N45' 2.068(16) .
Fe1A O51A 2.092(6) .
Fe1A O45A 2.136(8) .
Fe1A N11A 2.175(3) .
Fe1A N31A 2.195(3) 2_666
Fe1A N33A 2.214(3) 2_666
Fe1A N1A 2.217(3) .
Fe1A O51' 2.220(9) .
N1A C10A 1.324(5) .
N1A C2A 1.370(5) .
C2A C7A 1.414(5) .
C2A C3A 1.416(6) .
C3A C4A 1.358(6) .
C4A C5A 1.420(7) .
C5A C6A 1.352(7) .
C6A C7A 1.418(6) .
C7A C8A 1.400(6) .
C8A C9A 1.366(6) .
C9A C10A 1.402(5) .
C10A C11A 1.474(5) .
C11A N11A 1.268(4) .
N11A C12A 1.445(4) .
C12A C13A 1.381(5) .
C12A C27A 1.397(5) .
C13A C14A 1.401(5) .
C14A C15A 1.390(5) .
C14A C28A 1.509(5) .
C15A C16A 1.385(5) .
C16A C27A 1.394(5) .
C16A C17A 1.517(5) .
C17A C18A 1.500(5) .
C17A C29A 1.542(5) .
C18A C19A 1.390(5) .
C18A C23A 1.401(5) .
C19A C20A 1.382(6) .
C20A C21A 1.389(6) .
C20A C30A 1.523(6) .
C21A C22A 1.384(6) .
C22A C23A 1.393(5) .
C22A N31A 1.441(5) .
C23A O24A 1.368(4) .
O24A C25A 1.428(4) .
C25A O26A 1.433(4) .
C25A C29A 1.490(5) .
O26A C27A 1.376(4) .
N31A C31A 1.256(5) .
N31A Fe1A 2.195(3) 2_666
C31A C32A 1.467(6) .
C32A N33A 1.333(5) .
C32A C41A 1.404(6) .
N33A C34A 1.372(4) .
N33A Fe1A 2.214(3) 2_666
C34A C35A 1.398(5) .
C34A C39A 1.426(5) .
C35A C36A 1.368(5) .
C36A C37A 1.403(7) .
C37A C38A 1.331(7) .
C38A C39A 1.426(6) .
C39A C40A 1.403(6) .
C40A C41A 1.366(6) .
O45A C45A 1.134(11) .
C45A N46A 1.220(10) .
N46A C48A 1.336(14) .
N46A C47A 1.459(16) .
N45' C46' 1.05(2) .
C46' C47' 1.61(3) .
S50A O53A 1.347(7) .
S50A O52A 1.391(6) .
S50A O51A 1.420(5) .
S50A C50A 1.780(13) .
C50A F51A 1.228(11) .
C50A F52A 1.262(11) .
C50A F53A 1.342(12) .
S50' O51' 1.369(9) .
S50' O53' 1.379(11) .
S50' O52' 1.407(12) .
S50' C50' 1.756(13) .
C50' F51' 1.238(11) .
C50' F53' 1.243(11) .
C50' F52' 1.363(13) .
Fe1B N45" 2.06(3) .
Fe1B O51B 2.094(7) .
Fe1B O51" 2.118(15) .
Fe1B O45B 2.142(9) .
Fe1B N11B 2.178(3) .
Fe1B N33B 2.201(3) 2_656
Fe1B N31B 2.208(3) 2_656
Fe1B N1B 2.211(3) .
N1B C10B 1.333(4) .
N1B C2B 1.368(4) .
C2B C3B 1.414(6) .
C2B C7B 1.423(5) .
C3B C4B 1.372(6) .
C4B C5B 1.410(7) .
C5B C6B 1.349(7) .
C6B C7B 1.424(6) .
C7B C8B 1.400(6) .
C8B C9B 1.370(5) .
C9B C10B 1.399(4) .
C10B C11B 1.474(5) .
C11B N11B 1.274(4) .
N11B C12B 1.435(4) .
C12B C13B 1.379(4) .
C12B C27B 1.401(4) .
C13B C14B 1.402(5) .
C14B C15B 1.387(4) .
C14B C28B 1.511(4) .
C15B C16B 1.396(4) .
C16B C27B 1.394(5) .
C16B C17B 1.528(4) .
C17B C18B 1.516(5) .
C17B C29B 1.524(5) .
C18B C23B 1.392(4) .
C18B C19B 1.393(5) .
C19B C20B 1.391(5) .
C20B C21B 1.384(5) .
C20B C30B 1.512(5) .
C21B C22B 1.390(5) .
C22B C23B 1.398(5) .
C22B N31B 1.436(4) .
C23B O24B 1.380(4) .
O24B C25B 1.429(4) .
C25B O26B 1.425(4) .
C25B C29B 1.511(5) .
O26B C27B 1.377(4) .
N31B C31B 1.264(4) .
N31B Fe1B 2.208(3) 2_656
C31B C32B 1.471(4) .
C32B N33B 1.331(4) .
C32B C41B 1.406(5) .
N33B C34B 1.372(4) .
N33B Fe1B 2.201(3) 2_656
C34B C35B 1.406(5) .
C34B C39B 1.423(5) .
C35B C36B 1.384(5) .
C36B C37B 1.401(6) .
C37B C38B 1.356(6) .
C38B C39B 1.421(5) .
C39B C40B 1.392(5) .
C40B C41B 1.374(5) .
O45B C45B 1.235(12) .
C45B N46B 1.296(10) .
N46B C48B 1.409(13) .
N46B C47B 1.482(12) .
N45" C46" 1.26(3) .
C46" C47" 1.39(3) .
S50B O51B 1.437(7) .
S50B O52B 1.468(7) .
S50B O53B 1.471(7) .
S50B C50B 1.810(11) .
C50B F51B 1.303(9) .
C50B F52B 1.306(11) .
C50B F53B 1.315(10) .
S50" O53" 1.388(11) .
S50" O51" 1.419(11) .
S50" O52" 1.451(12) .
S50" C50" 1.971(17) .
C50" F53" 1.248(13) .
C50" F52" 1.276(13) .
C50" F51" 1.330(14) .
Fe1C O51* 2.054(17) .
Fe1C O51C 2.079(6) .
Fe1C N11C 2.159(3) .
Fe1C N31C 2.191(3) 2_765
Fe1C N1C 2.207(3) .
Fe1C N33C 2.213(3) 2_765
Fe1C N45C 2.214(3) .
N1C C10C 1.333(4) .
N1C C2C 1.375(5) .
C2C C3C 1.417(6) .
C2C C7C 1.420(5) .
C3C C4C 1.370(7) .
C4C C5C 1.404(8) .
C5C C6C 1.353(9) .
C6C C7C 1.406(7) .
C7C C8C 1.395(7) .
C8C C9C 1.364(6) .
C9C C10C 1.401(5) .
C10C C11C 1.462(5) .
C11C N11C 1.266(4) .
N11C C12C 1.448(4) .
C12C C13C 1.381(4) .
C12C C27C 1.394(5) .
C13C C14C 1.394(5) .
C14C C15C 1.387(5) .
C14C C28C 1.517(4) .
C15C C16C 1.387(4) .
C16C C27C 1.398(5) .
C16C C17C 1.513(4) .
C17C C18C 1.509(5) .
C17C C29C 1.538(5) .
C18C C19C 1.381(5) .
C18C C23C 1.396(4) .
C19C C20C 1.399(6) .
C20C C21C 1.395(5) .
C20C C30C 1.507(6) .
C21C C22C 1.392(5) .
C22C C23C 1.384(5) .
C22C N31C 1.445(4) .
C23C O24C 1.370(4) .
O24C C25C 1.428(4) .
C25C O26C 1.420(4) .
C25C C29C 1.502(5) .
O26C C27C 1.375(4) .
N31C C31C 1.257(5) .
N31C Fe1C 2.191(3) 2_765
C31C C32C 1.478(5) .
C32C N33C 1.333(4) .
C32C C41C 1.401(5) .
N33C C34C 1.375(4) .
N33C Fe1C 2.213(3) 2_765
C34C C35C 1.415(5) .
C34C C39C 1.417(5) .
C35C C36C 1.377(5) .
C36C C37C 1.404(6) .
C37C C38C 1.354(6) .
C38C C39C 1.432(5) .
C39C C40C 1.395(5) .
C40C C41C 1.363(5) .
N45C C46C 1.139(5) .
C46C C47C 1.460(7) .
S50C O52C 1.407(5) .
S50C O53C 1.439(5) .
S50C O51C 1.457(5) .
S50C C50C 1.801(8) .
C50C F52C 1.318(9) .
C50C F51C 1.323(9) .
C50C F53C 1.337(9) .
S50* O53* 1.419(12) .
S50* O52* 1.428(12) .
S50* O51* 1.442(12) .
S50* C50* 1.811(16) .
C50* F52* 1.321(14) .
C50* F51* 1.321(14) .
C50* F53* 1.339(14) .
S60 O63 1.401(4) .
S60 O62 1.427(4) .
S60 O61 1.428(3) .
S60 C60 1.792(6) .
C60 F62 1.331(6) .
C60 F61 1.352(6) .
C60 F63 1.355(6) .
S70 O73 1.411(3) .
S70 O71 1.422(3) .
S70 O72 1.440(4) .
S70 C70 1.803(6) .
C70 F73 1.316(6) .
C70 F71 1.335(6) .
C70 F72 1.339(7) .
S80 O81 1.430(8) .
S80 O83 1.460(7) .
S80 O82 1.460(6) .
S80 C80 1.844(11) .
C80 F82 1.304(9) .
C80 F83 1.313(10) .
C80 F81 1.314(9) .
S80' O82' 1.389(8) .
S80' O83' 1.396(8) .
S80' O81' 1.490(10) .
S80' C80' 1.874(10) .
C80' F83' 1.288(10) .
C80' F81' 1.314(10) .
C80' F82' 1.318(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 678 62 ' '
2 0.280 0.702 0.318 11 2 ' '
3 0.284 0.793 0.172 13 2 ' '
4 0.715 0.207 0.828 13 2 ' '
5 0.719 0.298 0.682 11 2 ' '
