#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/36/7003614.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_7003614
loop_
_publ_author_name
'Gass, Ian A.'
'Milios, Constantinos J.'
'Collins, Anna'
'White, Fraser J.'
'Budd, Laura'
'Parsons, Simon'
'Murrie, Mark'
'Perlepes, Spyros P.'
'Brechin, Euan K.'
_publ_section_title
;
 Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2043
_journal_page_last               2053
_journal_paper_doi               10.1039/b717534e
_journal_year                    2008
_chemical_compound_source        'M. Sharlow MS94 '
_chemical_formula_moiety         '[Fe3O(EtSal)(PhCOO)5(MeOH)2].3MeOH'
_chemical_formula_sum            'C49 H54 Fe3 N O18'
_chemical_formula_weight         1112.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-12-19
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.198(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0901(12)
_cell_length_b                   11.5474(7)
_cell_length_c                   20.5990(12)
_cell_measurement_reflns_used    9523
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     4937.3(5)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       omega
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62527
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_recrystallization_method
;
Evaporation of MeOH solution
;
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00123(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    'riding/ rotating rigid group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+1.9123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                12120
_reflns_number_total             14827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717534e.txt
_cod_data_source_block           eb6174
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7003614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.284008(11) 0.725143(19) 0.216285(11) 0.02217(6) Uani 1 1 d . . .
Fe2 Fe 0.231954(12) 0.464929(19) 0.180293(11) 0.02392(6) Uani 1 1 d . . .
Fe3 Fe 0.227439(11) 0.564927(18) 0.327460(11) 0.02078(6) Uani 1 1 d . . .
O1 O 0.24485(5) 0.58636(9) 0.24255(5) 0.0229(2) Uani 1 1 d . . .
C11 C 0.39844(8) 0.83655(15) 0.18486(8) 0.0261(3) Uani 1 1 d . . .
O11 O 0.33424(6) 0.84252(10) 0.17989(6) 0.0279(2) Uani 1 1 d . . .
C21 C 0.43416(9) 0.93974(16) 0.19527(9) 0.0312(3) Uani 1 1 d . . .
H21 H 0.4121 1.0112 0.1968 0.037 Uiso 1 1 calc R . .
C31 C 0.50082(9) 0.93953(18) 0.20335(10) 0.0362(4) Uani 1 1 d . . .
H31 H 0.5241 1.0102 0.2104 0.043 Uiso 1 1 calc R . .
C41 C 0.53340(9) 0.8358(2) 0.20112(10) 0.0400(4) Uani 1 1 d . . .
H41 H 0.5792 0.8348 0.2083 0.048 Uiso 1 1 calc R . .
C51 C 0.49919(8) 0.73416(18) 0.18840(9) 0.0344(4) Uani 1 1 d . . .
H51 H 0.5221 0.6639 0.1860 0.041 Uiso 1 1 calc R . .
C61 C 0.43126(8) 0.73106(15) 0.17890(8) 0.0270(3) Uani 1 1 d . . .
C71 C 0.39793(8) 0.62097(14) 0.15998(8) 0.0270(3) Uani 1 1 d . . .
N81 N 0.33806(7) 0.60992(12) 0.16734(7) 0.0252(3) Uani 1 1 d . . .
O91 O 0.30679(6) 0.51005(10) 0.14363(6) 0.0289(2) Uani 1 1 d . . .
C101 C 0.43183(9) 0.52522(16) 0.13013(10) 0.0338(4) Uani 1 1 d . . .
H10A H 0.4042 0.4554 0.1254 0.041 Uiso 1 1 calc R . .
H10B H 0.4722 0.5059 0.1606 0.041 Uiso 1 1 calc R . .
C111 C 0.44776(11) 0.55638(18) 0.06310(10) 0.0394(4) Uani 1 1 d . . .
H11A H 0.4698 0.4911 0.0463 0.059 Uiso 1 1 calc R . .
H11B H 0.4759 0.6245 0.0675 0.059 Uiso 1 1 calc R . .
H11C H 0.4079 0.5736 0.0323 0.059 Uiso 1 1 calc R . .
O12 O 0.21337(6) 0.74176(11) 0.13300(6) 0.0290(2) Uani 1 1 d . . .
C12 C 0.16946(8) 0.67209(15) 0.10709(8) 0.0270(3) Uani 1 1 d . . .
C22 C 0.11277(8) 0.71947(16) 0.06054(9) 0.0305(3) Uani 1 1 d . . .
O22 O 0.16917(6) 0.56469(11) 0.11681(6) 0.0312(3) Uani 1 1 d . . .
C32 C 0.11273(10) 0.8321(2) 0.03706(12) 0.0455(5) Uani 1 1 d . . .
H32 H 0.1495 0.8802 0.0494 0.055 Uiso 1 1 calc R . .
C42 C 0.05851(12) 0.8743(2) -0.00474(14) 0.0587(7) Uani 1 1 d . . .
H42 H 0.0586 0.9511 -0.0213 0.070 Uiso 1 1 calc R . .
C52 C 0.00465(11) 0.8055(2) -0.02234(13) 0.0565(6) Uani 1 1 d . . .
H52 H -0.0322 0.8351 -0.0507 0.068 Uiso 1 1 calc R . .
C62 C 0.00453(11) 0.6940(2) 0.00130(12) 0.0482(5) Uani 1 1 d . . .
H62 H -0.0326 0.6468 -0.0105 0.058 Uiso 1 1 calc R . .
C72 C 0.05849(9) 0.65013(18) 0.04232(10) 0.0386(4) Uani 1 1 d . . .
H72 H 0.0584 0.5728 0.0580 0.046 Uiso 1 1 calc R . .
C13 C 0.28179(7) 0.32742(13) 0.30004(8) 0.0236(3) Uani 1 1 d . . .
O13 O 0.27943(6) 0.33926(10) 0.23882(6) 0.0292(2) Uani 1 1 d . . .
O23 O 0.26033(6) 0.39894(10) 0.33726(6) 0.0286(2) Uani 1 1 d . . .
C23 C 0.31166(7) 0.21889(13) 0.33170(8) 0.0233(3) Uani 1 1 d . . .
C33 C 0.33138(8) 0.13083(14) 0.29352(8) 0.0265(3) Uani 1 1 d . . .
H33 H 0.3279 0.1409 0.2473 0.032 Uiso 1 1 calc R . .
C43 C 0.35612(9) 0.02821(14) 0.32307(9) 0.0303(3) Uani 1 1 d . . .
H43 H 0.3688 -0.0324 0.2969 0.036 Uiso 1 1 calc R . .
C53 C 0.36217(9) 0.01442(16) 0.39075(10) 0.0335(4) Uani 1 1 d . . .
H53 H 0.3798 -0.0551 0.4110 0.040 Uiso 1 1 calc R . .
C63 C 0.34252(10) 0.10190(17) 0.42901(9) 0.0372(4) Uani 1 1 d . . .
H63 H 0.3464 0.0919 0.4753 0.045 Uiso 1 1 calc R . .
C73 C 0.31720(9) 0.20399(15) 0.39961(9) 0.0307(3) Uani 1 1 d . . .
H73 H 0.3036 0.2637 0.4258 0.037 Uiso 1 1 calc R . .
C14 C 0.11901(8) 0.42926(14) 0.25451(8) 0.0255(3) Uani 1 1 d . . .
O14 O 0.14903(6) 0.40100(11) 0.20937(6) 0.0304(3) Uani 1 1 d . . .
O24 O 0.13782(6) 0.50317(11) 0.29906(6) 0.0285(2) Uani 1 1 d . . .
C24 C 0.05689(8) 0.36860(14) 0.25834(9) 0.0285(3) Uani 1 1 d . . .
C34 C 0.03289(10) 0.28454(18) 0.21250(10) 0.0389(4) Uani 1 1 d . . .
H34 H 0.0537 0.2701 0.1760 0.047 Uiso 1 1 calc R . .
C44 C -0.02153(11) 0.2213(2) 0.21975(12) 0.0465(5) Uani 1 1 d . . .
H44 H -0.0377 0.1635 0.1883 0.056 Uiso 1 1 calc R . .
C54 C -0.05208(10) 0.24212(19) 0.27241(12) 0.0439(5) Uani 1 1 d . . .
H54 H -0.0885 0.1974 0.2780 0.053 Uiso 1 1 calc R . .
C64 C -0.02965(10) 0.32794(19) 0.31687(12) 0.0425(5) Uani 1 1 d . . .
H64 H -0.0516 0.3442 0.3523 0.051 Uiso 1 1 calc R . .
C74 C 0.02498(9) 0.39109(17) 0.31025(10) 0.0360(4) Uani 1 1 d . . .
H74 H 0.0404 0.4498 0.3414 0.043 Uiso 1 1 calc R . .
O15 O 0.31397(6) 0.61863(12) 0.37336(6) 0.0312(3) Uani 1 1 d . . .
C15 C 0.35861(8) 0.67375(14) 0.35371(8) 0.0249(3) Uani 1 1 d . . .
O25 O 0.35489(6) 0.72196(10) 0.29826(6) 0.0280(2) Uani 1 1 d . . .
C25 C 0.42078(8) 0.68189(14) 0.40145(9) 0.0288(3) Uani 1 1 d . . .
C35 C 0.42423(10) 0.63860(18) 0.46483(10) 0.0376(4) Uani 1 1 d . . .
H35 H 0.3870 0.6058 0.4775 0.045 Uiso 1 1 calc R . .
C45 C 0.48121(11) 0.6427(2) 0.50964(12) 0.0488(5) Uani 1 1 d . . .
H45 H 0.4833 0.6135 0.5531 0.059 Uiso 1 1 calc R . .
C55 C 0.53531(11) 0.6900(2) 0.49020(14) 0.0550(6) Uani 1 1 d . . .
H55 H 0.5750 0.6920 0.5204 0.066 Uiso 1 1 calc R . .
C65 C 0.53213(10) 0.73413(19) 0.42768(14) 0.0521(6) Uani 1 1 d . . .
H65 H 0.5695 0.7671 0.4153 0.062 Uiso 1 1 calc R . .
C75 C 0.47469(9) 0.73101(16) 0.38233(12) 0.0386(4) Uani 1 1 d . . .
H75 H 0.4724 0.7619 0.3392 0.046 Uiso 1 1 calc R . .
O16 O 0.19235(6) 0.72380(10) 0.33648(6) 0.0283(2) Uani 1 1 d . . .
C16 C 0.20005(7) 0.81954(14) 0.30904(8) 0.0245(3) Uani 1 1 d . . .
O26 O 0.23225(6) 0.83494(10) 0.26365(6) 0.0294(2) Uani 1 1 d . . .
C26 C 0.16765(8) 0.92194(14) 0.33356(9) 0.0265(3) Uani 1 1 d . . .
C36 C 0.12180(10) 0.90676(17) 0.37353(10) 0.0373(4) Uani 1 1 d . . .
H36 H 0.1123 0.8312 0.3873 0.045 Uiso 1 1 calc R . .
C46 C 0.08965(12) 1.0020(2) 0.39340(12) 0.0469(5) Uani 1 1 d . . .
H46 H 0.0577 0.9911 0.4200 0.056 Uiso 1 1 calc R . .
C56 C 0.10404(10) 1.11247(18) 0.37450(11) 0.0425(5) Uani 1 1 d . . .
H56 H 0.0814 1.1774 0.3873 0.051 Uiso 1 1 calc R . .
C66 C 0.15103(10) 1.12751(17) 0.33727(13) 0.0450(5) Uani 1 1 d . . .
H66 H 0.1624 1.2036 0.3261 0.054 Uiso 1 1 calc R . .
C76 C 0.18233(9) 1.03300(16) 0.31556(12) 0.0398(5) Uani 1 1 d . . .
H76 H 0.2138 1.0446 0.2884 0.048 Uiso 1 1 calc R . .
O17 O 0.21514(7) 0.33909(11) 0.10708(6) 0.0360(3) Uani 1 1 d . . .
H17 H 0.1773 0.2946 0.1156 0.043 Uiso 1 1 d R . .
C27 C 0.20392(15) 0.3611(2) 0.03814(10) 0.0556(6) Uani 1 1 d . . .
H27A H 0.1631 0.4029 0.0257 0.083 Uiso 1 1 calc R . .
H27B H 0.2017 0.2875 0.0142 0.083 Uiso 1 1 calc R . .
H27C H 0.2392 0.4081 0.0270 0.083 Uiso 1 1 calc R . .
O18 O 0.20904(7) 0.54233(10) 0.42350(6) 0.0315(3) Uani 1 1 d . . .
H18 H 0.2504 0.5573 0.4534 0.038 Uiso 1 1 d R . .
C28 C 0.18355(11) 0.44022(17) 0.44753(10) 0.0402(4) Uani 1 1 d . . .
H28A H 0.1449 0.4161 0.4168 0.060 Uiso 1 1 calc R . .
H28B H 0.1724 0.4557 0.4909 0.060 Uiso 1 1 calc R . .
H28C H 0.2158 0.3784 0.4515 0.060 Uiso 1 1 calc R . .
O19 O 0.16911(10) 0.12845(16) 0.11448(12) 0.0682(5) Uani 1 1 d . . .
H19 H 0.2079 0.1077 0.1201 0.102 Uiso 1 1 calc R . .
C29 C 0.1396(2) 0.0735(4) 0.1569(2) 0.1167(18) Uani 1 1 d . . .
H29A H 0.1606 -0.0013 0.1682 0.175 Uiso 1 1 calc R . .
H29B H 0.0943 0.0609 0.1371 0.175 Uiso 1 1 calc R . .
H29C H 0.1419 0.1203 0.1970 0.175 Uiso 1 1 calc R . .
O110 O 0.27739(9) 0.01860(18) 0.10774(11) 0.0677(6) Uani 1 1 d . . .
H110 H 0.2961 -0.0352 0.1311 0.102 Uiso 1 1 calc R . .
C210 C 0.32279(14) 0.0795(3) 0.07765(19) 0.0807(11) Uani 1 1 d . . .
H21A H 0.3322 0.1544 0.0996 0.121 Uiso 1 1 calc R . .
H21B H 0.3050 0.0921 0.0309 0.121 Uiso 1 1 calc R . .
H21C H 0.3625 0.0341 0.0816 0.121 Uiso 1 1 calc R . .
O111 O 0.72787(8) 0.31572(14) 0.48517(7) 0.0466(4) Uani 1 1 d . . .
H111 H 0.7370 0.3199 0.4472 0.070 Uiso 1 1 calc R . .
C211 C 0.72804(12) 0.19892(19) 0.50484(10) 0.0449(5) Uani 1 1 d . . .
H21D H 0.7726 0.1728 0.5189 0.067 Uiso 1 1 calc R . .
H21E H 0.7072 0.1514 0.4677 0.067 Uiso 1 1 calc R . .
H21F H 0.7045 0.1912 0.5416 0.067 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O11 167.57(5) . . ?
O1 Fe1 O26 95.21(5) . . ?
O11 Fe1 O26 97.21(5) . . ?
O1 Fe1 O25 92.30(5) . . ?
O11 Fe1 O25 87.85(5) . . ?
O26 Fe1 O25 89.49(5) . . ?
O1 Fe1 O12 91.63(5) . . ?
O11 Fe1 O12 88.70(5) . . ?
O26 Fe1 O12 88.35(5) . . ?
O25 Fe1 O12 175.67(5) . . ?
O1 Fe1 N81 84.53(5) . . ?
O11 Fe1 N81 83.04(5) . . ?
O26 Fe1 N81 179.67(5) . . ?
O25 Fe1 N81 90.31(5) . . ?
O12 Fe1 N81 91.88(5) . . ?
O1 Fe2 O91 92.05(5) . . ?
O1 Fe2 O13 97.51(5) . . ?
O91 Fe2 O13 94.21(5) . . ?
O1 Fe2 O22 90.87(5) . . ?
O91 Fe2 O22 94.55(5) . . ?
O13 Fe2 O22 167.65(5) . . ?
O1 Fe2 O17 176.24(5) . . ?
O91 Fe2 O17 87.21(5) . . ?
O13 Fe2 O17 86.23(5) . . ?
O22 Fe2 O17 85.52(5) . . ?
O1 Fe2 O14 95.47(5) . . ?
O91 Fe2 O14 172.42(5) . . ?
O13 Fe2 O14 85.81(5) . . ?
O22 Fe2 O14 84.37(5) . . ?
O17 Fe2 O14 85.22(5) . . ?
O1 Fe3 O16 95.90(5) . . ?
O1 Fe3 O15 95.02(5) . . ?
O16 Fe3 O15 89.61(5) . . ?
O1 Fe3 O24 96.05(5) . . ?
O16 Fe3 O24 90.47(5) . . ?
O15 Fe3 O24 168.87(5) . . ?
O1 Fe3 O23 95.61(5) . . ?
O16 Fe3 O23 168.47(5) . . ?
O15 Fe3 O23 88.78(5) . . ?
O24 Fe3 O23 88.92(5) . . ?
O1 Fe3 O18 179.16(5) . . ?
O16 Fe3 O18 83.87(5) . . ?
O15 Fe3 O18 84.17(5) . . ?
O24 Fe3 O18 84.77(5) . . ?
O23 Fe3 O18 84.61(5) . . ?
Fe3 O1 Fe2 120.65(6) . . ?
Fe3 O1 Fe1 122.66(6) . . ?
Fe2 O1 Fe1 116.44(6) . . ?
O11 C11 C21 118.33(15) . . ?
O11 C11 C61 122.65(15) . . ?
C21 C11 C61 119.01(15) . . ?
C11 O11 Fe1 123.00(10) . . ?
C31 C21 C11 121.44(17) . . ?
C41 C31 C21 119.73(18) . . ?
C51 C41 C31 119.76(17) . . ?
C41 C51 C61 122.15(18) . . ?
C51 C61 C11 117.75(16) . . ?
C51 C61 C71 118.96(16) . . ?
C11 C61 C71 123.21(15) . . ?
N81 C71 C61 118.73(15) . . ?
N81 C71 C101 121.00(16) . . ?
C61 C71 C101 120.22(15) . . ?
C71 N81 O91 117.01(13) . . ?
C71 N81 Fe1 127.38(12) . . ?
O91 N81 Fe1 115.53(9) . . ?
N81 O91 Fe2 117.37(9) . . ?
C71 C101 C111 113.22(15) . . ?
C12 O12 Fe1 130.75(11) . . ?
O22 C12 O12 125.58(16) . . ?
O22 C12 C22 115.90(16) . . ?
O12 C12 C22 118.52(15) . . ?
C32 C22 C72 119.68(18) . . ?
C32 C22 C12 121.12(17) . . ?
C72 C22 C12 119.17(16) . . ?
C12 O22 Fe2 129.59(12) . . ?
C22 C32 C42 119.5(2) . . ?
C52 C42 C32 120.6(2) . . ?
C62 C52 C42 119.9(2) . . ?
C52 C62 C72 120.3(2) . . ?
C62 C72 C22 120.0(2) . . ?
O13 C13 O23 125.52(15) . . ?
O13 C13 C23 117.71(14) . . ?
O23 C13 C23 116.77(14) . . ?
C13 O13 Fe2 126.78(10) . . ?
C13 O23 Fe3 135.00(11) . . ?
C33 C23 C73 119.74(15) . . ?
C33 C23 C13 120.60(15) . . ?
C73 C23 C13 119.60(14) . . ?
C43 C33 C23 120.08(16) . . ?
C53 C43 C33 119.90(16) . . ?
C43 C53 C63 120.23(16) . . ?
C73 C63 C53 120.03(17) . . ?
C63 C73 C23 120.01(16) . . ?
O14 C14 O24 125.28(15) . . ?
O14 C14 C24 118.48(15) . . ?
O24 C14 C24 116.21(15) . . ?
C14 O14 Fe2 132.81(11) . . ?
C14 O24 Fe3 127.54(11) . . ?
C74 C24 C34 119.25(17) . . ?
C74 C24 C14 120.10(16) . . ?
C34 C24 C14 120.53(16) . . ?
C24 C34 C44 120.2(2) . . ?
C54 C44 C34 120.2(2) . . ?
C64 C54 C44 119.76(18) . . ?
C54 C64 C74 120.4(2) . . ?
C24 C74 C64 120.11(19) . . ?
C15 O15 Fe3 132.50(11) . . ?
O25 C15 O15 125.69(15) . . ?
O25 C15 C25 118.32(15) . . ?
O15 C15 C25 115.98(15) . . ?
C15 O25 Fe1 132.40(11) . . ?
C35 C25 C75 120.32(17) . . ?
C35 C25 C15 119.30(16) . . ?
C75 C25 C15 120.38(17) . . ?
C45 C35 C25 120.7(2) . . ?
C35 C45 C55 118.9(2) . . ?
C65 C55 C45 120.7(2) . . ?
C55 C65 C75 120.7(2) . . ?
C25 C75 C65 118.6(2) . . ?
C16 O16 Fe3 132.97(11) . . ?
O26 C16 O16 125.64(15) . . ?
O26 C16 C26 118.44(14) . . ?
O16 C16 C26 115.92(14) . . ?
C16 O26 Fe1 132.32(11) . . ?
C76 C26 C36 119.21(16) . . ?
C76 C26 C16 120.26(16) . . ?
C36 C26 C16 120.52(15) . . ?
C26 C36 C46 120.12(19) . . ?
C56 C46 C36 120.2(2) . . ?
C66 C56 C46 119.47(18) . . ?
C56 C66 C76 120.89(19) . . ?
C26 C76 C66 119.97(19) . . ?
C27 O17 Fe2 125.23(13) . . ?
C28 O18 Fe3 125.19(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9238(11) . ?
Fe1 O11 1.9501(11) . ?
Fe1 O26 2.0318(12) . ?
Fe1 O25 2.0478(13) . ?
Fe1 O12 2.0722(12) . ?
Fe1 N81 2.1197(14) . ?
Fe2 O1 1.8872(11) . ?
Fe2 O91 1.9378(12) . ?
Fe2 O13 2.0333(12) . ?
Fe2 O22 2.0438(13) . ?
Fe2 O17 2.0790(13) . ?
Fe2 O14 2.0816(12) . ?
Fe3 O1 1.8661(11) . ?
Fe3 O16 1.9991(12) . ?
Fe3 O15 1.9994(12) . ?
Fe3 O24 2.0079(12) . ?
Fe3 O23 2.0362(12) . ?
Fe3 O18 2.0986(12) . ?
C11 O11 1.3413(19) . ?
C11 C21 1.406(2) . ?
C11 C61 1.417(2) . ?
C21 C31 1.386(3) . ?
C31 C41 1.386(3) . ?
C41 C51 1.379(3) . ?
C51 C61 1.412(2) . ?
C61 C71 1.471(2) . ?
C71 N81 1.304(2) . ?
C71 C101 1.506(2) . ?
N81 O91 1.3745(18) . ?
C101 C111 1.521(3) . ?
O12 C12 1.271(2) . ?
C12 O22 1.256(2) . ?
C12 C22 1.498(2) . ?
C22 C32 1.388(3) . ?
C22 C72 1.393(3) . ?
C32 C42 1.392(3) . ?
C42 C52 1.381(4) . ?
C52 C62 1.378(4) . ?
C62 C72 1.387(3) . ?
C13 O13 1.261(2) . ?
C13 O23 1.2641(19) . ?
C13 C23 1.499(2) . ?
C23 C33 1.393(2) . ?
C23 C73 1.394(2) . ?
C33 C43 1.391(2) . ?
C43 C53 1.386(3) . ?
C53 C63 1.389(3) . ?
C63 C73 1.388(2) . ?
C14 O14 1.257(2) . ?
C14 O24 1.265(2) . ?
C14 C24 1.500(2) . ?
C24 C74 1.385(3) . ?
C24 C34 1.386(3) . ?
C34 C44 1.391(3) . ?
C44 C54 1.377(3) . ?
C54 C64 1.375(3) . ?
C64 C74 1.390(3) . ?
O15 C15 1.261(2) . ?
C15 O25 1.261(2) . ?
C15 C25 1.496(2) . ?
C25 C35 1.388(3) . ?
C25 C75 1.388(3) . ?
C35 C45 1.380(3) . ?
C45 C55 1.387(4) . ?
C55 C65 1.375(4) . ?
C65 C75 1.393(3) . ?
O16 C16 1.265(2) . ?
C16 O26 1.262(2) . ?
C16 C26 1.497(2) . ?
C26 C76 1.385(2) . ?
C26 C36 1.388(3) . ?
C36 C46 1.391(3) . ?
C46 C56 1.383(3) . ?
C56 C66 1.367(3) . ?
C66 C76 1.390(3) . ?
O17 C27 1.421(2) . ?
O18 C28 1.421(2) . ?
O19 C29 1.322(4) . ?
O110 C210 1.416(3) . ?
O111 C211 1.408(3) . ?
