#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206283.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_7206283
loop_
_publ_author_name
'Savard, Didier'
'Cook, Cyril'
'Enright, Gary D.'
'Korobkov, Ilia'
'Burchell, Tara J.'
'Murugesu, Muralee'
_publ_section_title
;
 Gradual spin crossover behaviour in a linear trinuclear FeII complex
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5190
_journal_paper_doi               10.1039/c1ce05275f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C106 H130 Fe3 N24 O40 S6'
_chemical_formula_weight         2740.25
_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
_cell_angle_alpha                107.611(3)
_cell_angle_beta                 100.282(3)
_cell_angle_gamma                110.437(2)
_cell_formula_units_Z            1
_cell_length_a                   14.5077(7)
_cell_length_b                   15.0789(7)
_cell_length_c                   16.3192(13)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.407
_cell_volume                     3022.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ' φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0459
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60055
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         18545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0389
_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)+(0.0523P)²+0.6178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                14220
_reflns_number_total             18545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05275f.txt
_cod_data_source_block           p-1
_cod_database_code               7206283
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
Fe1 Fe 0.871068(17) 0.645338(16) -0.097450(15) 0.00945(5) Uani 1 1 d . . .
Fe2 Fe 1.0000 0.5000 0.0000 0.00805(6) Uani 1 2 d S . .
O1 O 1.14875(11) 1.17380(10) 0.52785(9) 0.0274(3) Uani 1 1 d . . .
O2 O 1.15378(16) 1.07087(12) 0.59447(10) 0.0439(4) Uani 1 1 d . . .
O3 O 0.60875(12) 0.43154(12) 0.44245(10) 0.0325(3) Uani 1 1 d . . .
O4 O 0.58167(10) 0.27162(10) 0.40100(9) 0.0241(3) Uani 1 1 d . . .
O5 O 0.21132(10) 0.03408(10) -0.23566(9) 0.0253(3) Uani 1 1 d . . .
O6 O 0.28000(11) -0.07360(10) -0.25611(12) 0.0364(4) Uani 1 1 d . . .
O7 O 0.95618(9) 0.79702(9) -0.08737(8) 0.0152(2) Uani 1 1 d . . .
O8 O 0.75481(9) 0.67870(9) -0.05614(8) 0.0146(2) Uani 1 1 d . . .
O9 O 0.78954(10) 0.59672(10) -0.23432(8) 0.0166(2) Uani 1 1 d . . .
N1 N 1.00119(10) 0.63328(9) 0.07517(9) 0.0104(2) Uani 1 1 d . . .
N2 N 0.95923(10) 0.68915(10) 0.04012(9) 0.0112(2) Uani 1 1 d . . .
N3 N 1.02338(10) 0.77075(10) 0.18709(9) 0.0115(2) Uani 1 1 d . . .
N4 N 1.13974(13) 1.08945(12) 0.52666(10) 0.0229(3) Uani 1 1 d . . .
N5 N 1.01529(10) 0.40285(10) 0.13628(9) 0.0112(2) Uani 1 1 d . . .
N6 N 0.96431(10) 0.44790(9) 0.09481(9) 0.0100(2) Uani 1 1 d . . .
N7 N 0.89413(10) 0.41298(10) 0.19548(9) 0.0110(2) Uani 1 1 d . . .
N8 N 0.62495(11) 0.35848(12) 0.40257(10) 0.0188(3) Uani 1 1 d . . .
N9 N 0.79716(10) 0.49396(10) -0.09860(9) 0.0112(2) Uani 1 1 d . . .
N10 N 0.84677(10) 0.44242(9) -0.06472(8) 0.0099(2) Uani 1 1 d . . .
N11 N 0.68027(10) 0.34198(10) -0.12438(9) 0.0114(2) Uani 1 1 d . . .
N12 N 0.28572(11) 0.01418(11) -0.23473(10) 0.0190(3) Uani 1 1 d . . .
C1 C 0.97366(12) 0.77000(12) 0.10874(11) 0.0127(3) Uani 1 1 d . . .
C2 C 1.03888(12) 0.68371(11) 0.16369(11) 0.0116(3) Uani 1 1 d . . .
C3 C 1.05435(12) 0.85071(12) 0.27452(10) 0.0131(3) Uani 1 1 d . . .
C4 C 1.08477(14) 0.95121(12) 0.27981(12) 0.0167(3) Uani 1 1 d . . .
C5 C 1.11076(14) 1.03011(13) 0.36290(12) 0.0185(3) Uani 1 1 d . . .
C6 C 1.10999(13) 1.00581(13) 0.43792(11) 0.0173(3) Uani 1 1 d . . .
C7 C 1.08251(14) 0.90669(13) 0.43362(12) 0.0188(3) Uani 1 1 d . . .
C8 C 1.05257(13) 0.82717(13) 0.34994(11) 0.0163(3) Uani 1 1 d . . .
C9 C 0.89218(12) 0.45340(12) 0.13172(10) 0.0117(3) Uani 1 1 d . . .
C10 C 0.97209(12) 0.38297(12) 0.19610(11) 0.0125(3) Uani 1 1 d . . .
C11 C 0.82796(12) 0.40121(12) 0.24998(10) 0.0124(3) Uani 1 1 d . . .
C12 C 0.79288(13) 0.31005(13) 0.26368(11) 0.0154(3) Uani 1 1 d . . .
C13 C 0.72680(13) 0.29673(13) 0.31532(12) 0.0164(3) Uani 1 1 d . . .
C14 C 0.69843(13) 0.37497(13) 0.35108(11) 0.0155(3) Uani 1 1 d . . .
C15 C 0.73250(13) 0.46567(13) 0.33770(12) 0.0171(3) Uani 1 1 d . . .
C16 C 0.79899(13) 0.47920(12) 0.28637(11) 0.0146(3) Uani 1 1 d . . .
C17 C 0.69887(12) 0.43256(12) -0.13318(11) 0.0130(3) Uani 1 1 d . . .
C18 C 0.77444(12) 0.35135(11) -0.08101(10) 0.0111(3) Uani 1 1 d . . .
C19 C 0.58053(12) 0.25810(11) -0.15119(10) 0.0120(3) Uani 1 1 d . . .
C20 C 0.57032(13) 0.15758(12) -0.18536(11) 0.0141(3) Uani 1 1 d . . .
C21 C 0.47282(13) 0.07707(12) -0.21254(11) 0.0156(3) Uani 1 1 d . . .
C22 C 0.38950(12) 0.09980(12) -0.20585(11) 0.0146(3) Uani 1 1 d . . .
C23 C 0.39887(13) 0.19938(13) -0.17151(12) 0.0158(3) Uani 1 1 d . . .
C24 C 0.49676(13) 0.28041(12) -0.14252(12) 0.0153(3) Uani 1 1 d . . .
C25 C 0.72484(14) 0.75799(13) -0.06399(12) 0.0171(3) Uani 1 1 d . . .
C26 C 0.78959(16) 0.85931(14) 0.01602(13) 0.0223(4) Uani 1 1 d . . .
C27 C 0.94718(14) 0.86006(13) -0.13665(12) 0.0169(3) Uani 1 1 d . . .
C28 C 1.02772(16) 0.87796(16) -0.18396(14) 0.0240(4) Uani 1 1 d . . .
S1 S 0.20611(3) -0.10992(3) 0.07224(3) 0.01437(8) Uani 1 1 d . . .
S2 S 0.70110(3) 0.57064(3) 0.10801(3) 0.01338(8) Uani 1 1 d . . .
S3 S 0.19274(3) 0.64089(3) 0.37316(3) 0.01538(8) Uani 1 1 d . . .
O10 O 0.22628(9) -0.11769(10) 0.15973(9) 0.0194(2) Uani 1 1 d . . .
O11 O 0.12384(9) -0.07563(9) 0.05637(9) 0.0185(2) Uani 1 1 d . . .
O12 O 0.18830(10) -0.20216(9) -0.00303(9) 0.0202(3) Uani 1 1 d . . .
O13 O 0.67340(10) 0.46388(9) 0.05354(9) 0.0214(3) Uani 1 1 d . . .
O14 O 0.81053(9) 0.62842(10) 0.15994(9) 0.0210(3) Uani 1 1 d . . .
O15 O 0.66408(11) 0.62195(11) 0.05543(9) 0.0250(3) Uani 1 1 d . . .
O16 O 0.24750(11) 0.59978(10) 0.31688(10) 0.0281(3) Uani 1 1 d . . .
O17 O 0.19428(10) 0.61386(10) 0.45164(8) 0.0226(3) Uani 1 1 d . . .
O18 O 0.08866(10) 0.61688(9) 0.32061(9) 0.0226(3) Uani 1 1 d . . .
C29 C 0.31919(12) -0.01022(12) 0.07682(11) 0.0137(3) Uani 1 1 d . . .
C30 C 0.37452(14) 0.07834(13) 0.15589(12) 0.0176(3) Uani 1 1 d . . .
C31 C 0.45731(14) 0.15986(13) 0.15607(12) 0.0198(3) Uani 1 1 d . . .
C32 C 0.48724(13) 0.15487(13) 0.07899(12) 0.0176(3) Uani 1 1 d . . .
C33 C 0.43223(14) 0.06440(13) 0.00108(12) 0.0181(3) Uani 1 1 d . . .
C34 C 0.34836(13) -0.01812(13) -0.00071(12) 0.0165(3) Uani 1 1 d . . .
C35 C 0.57543(16) 0.24434(15) 0.07839(15) 0.0250(4) Uani 1 1 d . . .
C36 C 0.63405(12) 0.57073(12) 0.18836(11) 0.0123(3) Uani 1 1 d . . .
C37 C 0.53827(13) 0.48989(12) 0.16783(11) 0.0146(3) Uani 1 1 d . . .
C38 C 0.48715(13) 0.49176(13) 0.23251(11) 0.0162(3) Uani 1 1 d . . .
C39 C 0.52916(13) 0.57373(13) 0.31681(11) 0.0170(3) Uani 1 1 d . . .
C40 C 0.62448(14) 0.65473(13) 0.33516(12) 0.0174(3) Uani 1 1 d . . .
C41 C 0.67737(13) 0.65373(12) 0.27225(11) 0.0154(3) Uani 1 1 d . . .
C42 C 0.47479(15) 0.57477(16) 0.38746(13) 0.0240(4) Uani 1 1 d . . .
H62A H 0.4002 0.5493 0.3584 0.036 Uiso 1 1 calc R . .
H62B H 0.5022 0.6454 0.4327 0.036 Uiso 1 1 calc R . .
H62C H 0.4866 0.5304 0.4172 0.036 Uiso 1 1 calc R . .
C43 C 0.26302(13) 0.77675(12) 0.41480(11) 0.0157(3) Uani 1 1 d . . .
C44 C 0.28930(15) 0.83846(14) 0.50514(12) 0.0204(3) Uani 1 1 d . . .
C45 C 0.33945(15) 0.94504(14) 0.53451(13) 0.0236(4) Uani 1 1 d . . .
C46 C 0.36398(14) 0.99160(13) 0.47471(13) 0.0218(4) Uani 1 1 d . . .
C47 C 0.33647(15) 0.92804(14) 0.38371(13) 0.0224(4) Uani 1 1 d . . .
C48 C 0.28679(14) 0.82163(13) 0.35368(12) 0.0194(3) Uani 1 1 d . . .
C49 C 0.41825(19) 1.10690(15) 0.50701(17) 0.0314(5) Uani 1 1 d . . .
O19 O 0.07961(12) 0.40483(11) 0.41016(10) 0.0276(3) Uani 1 1 d . . .
O20 O 0.19060(11) 0.30369(11) 0.34794(9) 0.0236(3) Uani 1 1 d . . .
C50 C 0.01339(15) 0.38470(15) 0.46407(13) 0.0226(4) Uani 1 1 d . . .
C51 C -0.0236(2) 0.2738(2) 0.4512(2) 0.0402(6) Uani 1 1 d . . .
C52 C 0.28483(15) 0.31685(15) 0.40613(13) 0.0234(4) Uani 1 1 d . . .
C53 C 0.33339(18) 0.26161(19) 0.34840(16) 0.0323(5) Uani 1 1 d . . .
H1 H 0.6459(15) 0.4470(14) -0.1630(12) 0.007(4) Uiso 1 1 d . . .
H2 H 0.7883(15) 0.3042(15) -0.0629(13) 0.014(5) Uiso 1 1 d . . .
H3 H 0.8478(15) 0.4815(15) 0.1181(13) 0.012(5) Uiso 1 1 d . . .
H4 H 1.0709(15) 0.6656(15) 0.2065(13) 0.013(5) Uiso 1 1 d . . .
H5 H 0.3450(17) 0.2132(16) -0.1667(14) 0.019(5) Uiso 1 1 d . . .
H6 H 0.7324(15) 0.7633(14) -0.1198(13) 0.011(5) Uiso 1 1 d . . .
H7 H 0.8211(17) 0.5376(16) 0.2740(14) 0.020(5) Uiso 1 1 d . . .
H8 H 0.3568(16) 0.0842(15) 0.2078(14) 0.015(5) Uiso 1 1 d . . .
H9 H 0.9948(16) 0.3567(15) 0.2349(14) 0.014(5) Uiso 1 1 d . . .
H10 H 0.6276(17) 0.1441(16) -0.1915(14) 0.021(5) Uiso 1 1 d . . .
H11 H 0.7022(16) 0.2338(16) 0.3235(14) 0.017(5) Uiso 1 1 d . . .
H12 H 0.6542(17) 0.7093(16) 0.3909(15) 0.021(5) Uiso 1 1 d . . .
H13 H 0.8755(16) 0.8228(15) -0.1822(13) 0.014(5) Uiso 1 1 d . . .
H14 H 0.8162(17) 0.2577(17) 0.2371(15) 0.026(6) Uiso 1 1 d . . .
H15 H 0.0499(18) 0.4306(17) 0.5267(16) 0.027(6) Uiso 1 1 d . . .
H16 H 0.2695(17) 0.7796(17) 0.2909(15) 0.024(5) Uiso 1 1 d . . .
H17 H 0.7425(18) 0.7082(17) 0.2880(15) 0.023(5) Uiso 1 1 d . . .
H18 H 0.4200(18) 0.4356(17) 0.2195(15) 0.024(6) Uiso 1 1 d . . .
H19 H 0.9479(17) 0.8150(16) 0.1032(14) 0.019(5) Uiso 1 1 d . . .
H20 H 1.0825(18) 0.8931(17) 0.4865(15) 0.026(6) Uiso 1 1 d . . .
H21 H 0.7062(17) 0.5164(17) 0.3600(15) 0.023(5) Uiso 1 1 d . . .
H22 H -0.0473(17) 0.4006(15) 0.4457(14) 0.019(5) Uiso 1 1 d . . .
H24 H 0.3562(18) 0.9558(17) 0.3418(15) 0.027(6) Uiso 1 1 d . . .
H25 H 0.6501(17) 0.7344(15) -0.0704(14) 0.018(5) Uiso 1 1 d . . .
H26 H 0.3602(17) 0.9869(17) 0.5993(16) 0.025(6) Uiso 1 1 d . . .
H27 H 0.3075(17) -0.0819(16) -0.0575(14) 0.022(5) Uiso 1 1 d . . .
H28 H 1.1314(18) 1.0997(18) 0.3697(15) 0.028(6) Uiso 1 1 d . . .
H29 H 0.163(2) 0.335(2) 0.3792(18) 0.039(7) Uiso 1 1 d . . .
H30 H 0.4646(17) 0.0075(17) -0.2359(15) 0.024(6) Uiso 1 1 d . . .
H31 H 0.5098(16) 0.4349(16) 0.1081(14) 0.017(5) Uiso 1 1 d . . .
H32 H 0.5532(19) 0.2684(19) 0.0369(17) 0.035(7) Uiso 1 1 d . . .
H33 H 0.2712(17) 0.2889(16) 0.4488(15) 0.023(5) Uiso 1 1 d . . .
H34 H 0.5045(17) 0.3458(17) -0.1156(14) 0.021(5) Uiso 1 1 d . . .
H35 H 1.0339(18) 0.7583(18) 0.3461(15) 0.026(6) Uiso 1 1 d . . .
H36 H 1.0160(19) 0.8126(19) -0.2321(16) 0.032(6) Uiso 1 1 d . . .
H37 H 0.4528(16) 0.0590(15) -0.0535(14) 0.017(5) Uiso 1 1 d . . .
H38 H 0.7902(19) 0.6253(19) -0.2673(17) 0.029(6) Uiso 1 1 d . . .
H39 H 0.8625(19) 0.8840(17) 0.0195(15) 0.028(6) Uiso 1 1 d . . .
H40 H 1.097(2) 0.9077(19) -0.1424(17) 0.036(7) Uiso 1 1 d . . .
H41 H 1.024(2) 0.9241(19) -0.2157(17) 0.038(7) Uiso 1 1 d . . .
H42 H 0.494(2) 0.2217(19) 0.2124(17) 0.036(6) Uiso 1 1 d . . .
H43 H 0.9532(17) 0.9280(17) -0.0942(15) 0.023(5) Uiso 1 1 d . . .
H44 H 0.2718(18) 0.8086(17) 0.5462(16) 0.028(6) Uiso 1 1 d . . .
H45 H 1.0905(18) 0.9660(17) 0.2293(16) 0.029(6) Uiso 1 1 d . . .
H47 H 0.7846(18) 0.8517(17) 0.0707(16) 0.029(6) Uiso 1 1 d . . .
H48 H 0.7751(19) 0.536(2) -0.2690(17) 0.035(7) Uiso 1 1 d . . .
H49 H 0.606(2) 0.299(2) 0.1359(18) 0.036(7) Uiso 1 1 d . . .
H50 H 0.395(2) 0.2654(18) 0.3831(16) 0.031(6) Uiso 1 1 d . . .
H51 H 0.762(2) 0.907(2) 0.0069(17) 0.041(7) Uiso 1 1 d . . .
H52 H 1.013(2) 0.830(2) -0.046(2) 0.052(8) Uiso 1 1 d . . .
H53 H 0.034(2) 0.265(2) 0.4745(19) 0.050(8) Uiso 1 1 d . . .
H55 H -0.069(2) 0.257(2) 0.4848(18) 0.045(7) Uiso 1 1 d . . .
H57 H 0.733(2) 0.660(2) -0.0154(19) 0.049(8) Uiso 1 1 d . . .
H58 H 0.628(2) 0.226(2) 0.059(2) 0.055(8) Uiso 1 1 d . . .
H59 H -0.064(3) 0.224(2) 0.387(2) 0.064(10) Uiso 1 1 d . . .
H60 H 0.330(2) 0.395(2) 0.4392(18) 0.048(8) Uiso 1 1 d . . .
H61 H 0.284(2) 0.186(2) 0.3143(19) 0.049(8) Uiso 1 1 d . . .
H62 H 0.349(2) 0.293(2) 0.306(2) 0.051(8) Uiso 1 1 d . . .
H63 H 0.107(2) 0.469(2) 0.424(2) 0.053(9) Uiso 1 1 d . . .
H64 H 0.378(3) 1.132(2) 0.480(2) 0.064(9) Uiso 1 1 d . . .
H65 H 0.426(3) 1.142(3) 0.566(2) 0.070(10) Uiso 1 1 d . . .
H66 H 0.482(3) 1.128(3) 0.497(2) 0.073(11) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O8 Fe1 O9 91.90(5) . . ?
O8 Fe1 O7 93.65(5) . . ?
O9 Fe1 O7 91.74(5) . . ?
O8 Fe1 N5 173.92(5) . 2_765 ?
O9 Fe1 N5 89.84(5) . 2_765 ?
O7 Fe1 N5 92.12(5) . 2_765 ?
O8 Fe1 N2 91.30(5) . . ?
O9 Fe1 N2 176.46(5) . . ?
O7 Fe1 N2 89.57(5) . . ?
N5 Fe1 N2 86.82(5) 2_765 . ?
O8 Fe1 N9 88.93(5) . . ?
O9 Fe1 N9 92.70(5) . . ?
O7 Fe1 N9 174.79(5) . . ?
N5 Fe1 N9 85.17(5) 2_765 . ?
N2 Fe1 N9 85.85(5) . . ?
N6 Fe2 N6 180.000(1) 2_765 . ?
N6 Fe2 N1 91.96(5) 2_765 . ?
N6 Fe2 N1 88.04(5) . . ?
N6 Fe2 N1 88.04(5) 2_765 2_765 ?
N6 Fe2 N1 91.96(5) . 2_765 ?
N1 Fe2 N1 180.00(11) . 2_765 ?
N6 Fe2 N10 91.47(5) 2_765 . ?
N6 Fe2 N10 88.53(5) . . ?
N1 Fe2 N10 90.84(5) . . ?
N1 Fe2 N10 89.16(5) 2_765 . ?
N6 Fe2 N10 88.53(5) 2_765 2_765 ?
N6 Fe2 N10 91.47(5) . 2_765 ?
N1 Fe2 N10 89.16(5) . 2_765 ?
N1 Fe2 N10 90.84(5) 2_765 2_765 ?
N10 Fe2 N10 180.00(9) . 2_765 ?
C27 O7 Fe1 137.71(10) . . ?
C27 O7 H52 108.4(19) . . ?
Fe1 O7 H52 113.7(19) . . ?
C25 O8 Fe1 127.31(10) . . ?
C25 O8 H57 109.0(18) . . ?
Fe1 O8 H57 120.7(18) . . ?
Fe1 O9 H38 132.9(18) . . ?
Fe1 O9 H48 116.9(17) . . ?
H38 O9 H48 103(2) . . ?
C2 N1 N2 107.25(12) . . ?
C2 N1 Fe2 128.39(11) . . ?
N2 N1 Fe2 124.36(10) . . ?
C1 N2 N1 106.86(13) . . ?
C1 N2 Fe1 125.02(11) . . ?
N1 N2 Fe1 127.75(9) . . ?
C1 N3 C2 105.70(13) . . ?
C1 N3 C3 124.84(13) . . ?
C2 N3 C3 129.43(14) . . ?
O2 N4 O1 123.96(16) . . ?
O2 N4 C6 118.31(16) . . ?
O1 N4 C6 117.73(15) . . ?
C10 N5 N6 107.35(13) . . ?
C10 N5 Fe1 125.54(11) . 2_765 ?
N6 N5 Fe1 126.59(10) . 2_765 ?
C9 N6 N5 107.25(12) . . ?
C9 N6 Fe2 127.11(11) . . ?
N5 N6 Fe2 125.60(10) . . ?
C10 N7 C9 105.69(13) . . ?
C10 N7 C11 125.96(13) . . ?
C9 N7 C11 128.34(13) . . ?
O3 N8 O4 123.99(15) . . ?
O3 N8 C14 117.87(14) . . ?
O4 N8 C14 118.11(14) . . ?
C17 N9 N10 107.33(12) . . ?
C17 N9 Fe1 126.59(11) . . ?
N10 N9 Fe1 126.06(9) . . ?
C18 N10 N9 106.84(12) . . ?
C18 N10 Fe2 127.33(10) . . ?
N9 N10 Fe2 125.80(9) . . ?
C17 N11 C18 105.46(13) . . ?
C17 N11 C19 125.90(13) . . ?
C18 N11 C19 128.54(13) . . ?
O5 N12 O6 123.89(15) . . ?
O5 N12 C22 118.58(14) . . ?
O6 N12 C22 117.53(15) . . ?
N2 C1 N3 110.76(14) . . ?
N2 C1 H19 123.0(13) . . ?
N3 C1 H19 126.0(13) . . ?
N1 C2 N3 109.42(14) . . ?
N1 C2 H4 128.1(12) . . ?
N3 C2 H4 122.5(12) . . ?
C8 C3 C4 122.22(15) . . ?
C8 C3 N3 120.24(14) . . ?
C4 C3 N3 117.53(14) . . ?
C5 C4 C3 119.06(16) . . ?
C5 C4 H45 120.1(14) . . ?
C3 C4 H45 120.8(14) . . ?
C6 C5 C4 118.12(16) . . ?
C6 C5 H28 119.7(14) . . ?
C4 C5 H28 122.1(14) . . ?
C5 C6 C7 123.11(15) . . ?
C5 C6 N4 118.45(15) . . ?
C7 C6 N4 118.44(16) . . ?
C6 C7 C8 118.76(16) . . ?
C6 C7 H20 120.6(14) . . ?
C8 C7 H20 120.6(14) . . ?
C3 C8 C7 118.65(16) . . ?
C3 C8 H35 121.7(14) . . ?
C7 C8 H35 119.6(14) . . ?
N6 C9 N7 109.69(14) . . ?
N6 C9 H3 125.9(12) . . ?
N7 C9 H3 124.4(12) . . ?
N5 C10 N7 110.03(14) . . ?
N5 C10 H9 124.0(13) . . ?
N7 C10 H9 125.8(13) . . ?
C16 C11 C12 122.05(15) . . ?
C16 C11 N7 119.61(14) . . ?
C12 C11 N7 118.33(14) . . ?
C13 C12 C11 118.97(15) . . ?
C13 C12 H14 122.1(13) . . ?
C11 C12 H14 118.9(13) . . ?
C14 C13 C12 118.39(15) . . ?
C14 C13 H11 123.1(13) . . ?
C12 C13 H11 118.5(13) . . ?
C15 C14 C13 123.15(15) . . ?
C15 C14 N8 118.76(15) . . ?
C13 C14 N8 118.04(14) . . ?
C14 C15 C16 118.46(15) . . ?
C14 C15 H21 120.4(13) . . ?
C16 C15 H21 121.0(13) . . ?
C11 C16 C15 118.96(15) . . ?
C11 C16 H7 120.1(13) . . ?
C15 C16 H7 120.9(13) . . ?
N9 C17 N11 110.56(14) . . ?
N9 C17 H1 125.8(11) . . ?
N11 C17 H1 123.6(11) . . ?
N10 C18 N11 109.81(13) . . ?
N10 C18 H2 122.8(13) . . ?
N11 C18 H2 127.3(13) . . ?
C24 C19 C20 122.26(14) . . ?
C24 C19 N11 118.39(14) . . ?
C20 C19 N11 119.35(14) . . ?
C21 C20 C19 118.67(15) . . ?
C21 C20 H10 120.4(13) . . ?
C19 C20 H10 121.0(13) . . ?
C22 C21 C20 118.74(15) . . ?
C22 C21 H30 121.5(13) . . ?
C20 C21 H30 119.7(13) . . ?
C21 C22 C23 123.05(15) . . ?
C21 C22 N12 118.79(14) . . ?
C23 C22 N12 118.15(15) . . ?
C22 C23 C24 118.45(15) . . ?
C22 C23 H5 122.4(14) . . ?
C24 C23 H5 119.2(14) . . ?
C19 C24 C23 118.80(15) . . ?
C19 C24 H34 122.0(14) . . ?
C23 C24 H34 119.1(14) . . ?
O8 C25 C26 111.64(14) . . ?
O8 C25 H6 106.7(11) . . ?
C26 C25 H6 111.6(11) . . ?
O8 C25 H25 108.4(11) . . ?
C26 C25 H25 111.4(12) . . ?
H6 C25 H25 107.0(17) . . ?
C25 C26 H39 110.7(13) . . ?
C25 C26 H47 110.5(14) . . ?
H39 C26 H47 107.9(19) . . ?
C25 C26 H51 106.4(15) . . ?
H39 C26 H51 111(2) . . ?
H47 C26 H51 111(2) . . ?
O7 C27 C28 111.27(14) . . ?
O7 C27 H13 107.2(11) . . ?
C28 C27 H13 110.3(11) . . ?
O7 C27 H43 110.1(12) . . ?
C28 C27 H43 110.5(12) . . ?
H13 C27 H43 107.4(17) . . ?
C27 C28 H36 111.0(14) . . ?
C27 C28 H40 112.1(15) . . ?
H36 C28 H40 108(2) . . ?
C27 C28 H41 111.3(15) . . ?
H36 C28 H41 105(2) . . ?
H40 C28 H41 109(2) . . ?
O12 S1 O10 113.65(7) . . ?
O12 S1 O11 112.46(7) . . ?
O10 S1 O11 111.88(7) . . ?
O12 S1 C29 106.30(8) . . ?
O10 S1 C29 106.85(7) . . ?
O11 S1 C29 104.99(7) . . ?
O13 S2 O14 112.96(8) . . ?
O13 S2 O15 112.62(8) . . ?
O14 S2 O15 112.64(8) . . ?
O13 S2 C36 106.92(7) . . ?
O14 S2 C36 106.01(8) . . ?
O15 S2 C36 104.94(7) . . ?
O18 S3 O16 112.24(9) . . ?
O18 S3 O17 112.60(8) . . ?
O16 S3 O17 113.33(9) . . ?
O18 S3 C43 105.97(7) . . ?
O16 S3 C43 104.90(8) . . ?
O17 S3 C43 107.07(8) . . ?
C34 C29 C30 120.32(15) . . ?
C34 C29 S1 119.53(12) . . ?
C30 C29 S1 120.02(13) . . ?
C31 C30 C29 119.46(16) . . ?
C31 C30 H8 119.3(13) . . ?
C29 C30 H8 121.3(13) . . ?
C30 C31 C32 121.51(16) . . ?
C30 C31 H42 117.5(15) . . ?
C32 C31 H42 121.0(15) . . ?
C31 C32 C33 118.07(15) . . ?
C31 C32 C35 121.57(16) . . ?
C33 C32 C35 120.35(17) . . ?
C34 C33 C32 121.31(16) . . ?
C34 C33 H37 119.4(12) . . ?
C32 C33 H37 119.3(12) . . ?
C29 C34 C33 119.31(15) . . ?
C29 C34 H27 119.7(12) . . ?
C33 C34 H27 121.0(12) . . ?
C32 C35 H32 111.4(16) . . ?
C32 C35 H49 110.7(15) . . ?
H32 C35 H49 108(2) . . ?
C32 C35 H58 113.1(17) . . ?
H32 C35 H58 104(2) . . ?
H49 C35 H58 109(2) . . ?
C37 C36 C41 120.17(15) . . ?
C37 C36 S2 120.54(12) . . ?
C41 C36 S2 119.27(12) . . ?
C36 C37 C38 119.38(15) . . ?
C36 C37 H31 117.6(12) . . ?
C38 C37 H31 123.0(12) . . ?
C39 C38 C37 121.38(15) . . ?
C39 C38 H18 118.0(13) . . ?
C37 C38 H18 120.6(13) . . ?
C38 C39 C40 118.13(15) . . ?
C38 C39 C42 121.36(16) . . ?
C40 C39 C42 120.50(16) . . ?
C41 C40 C39 121.43(16) . . ?
C41 C40 H12 119.0(14) . . ?
C39 C40 H12 119.5(14) . . ?
C40 C41 C36 119.50(15) . . ?
C40 C41 H17 118.9(14) . . ?
C36 C41 H17 121.6(14) . . ?
C39 C42 H62A 109.5 . . ?
C39 C42 H62B 109.5 . . ?
H62A C42 H62B 109.5 . . ?
C39 C42 H62C 109.5 . . ?
H62A C42 H62C 109.5 . . ?
H62B C42 H62C 109.5 . . ?
C44 C43 C48 119.79(16) . . ?
C44 C43 S3 121.31(13) . . ?
C48 C43 S3 118.81(13) . . ?
C43 C44 C45 119.76(17) . . ?
C43 C44 H44 120.0(14) . . ?
C45 C44 H44 120.2(14) . . ?
C44 C45 C46 121.48(17) . . ?
C44 C45 H26 118.2(13) . . ?
C46 C45 H26 120.3(13) . . ?
C45 C46 C47 117.93(16) . . ?
C45 C46 C49 121.15(18) . . ?
C47 C46 C49 120.92(18) . . ?
C48 C47 C46 121.12(17) . . ?
C48 C47 H24 117.9(14) . . ?
C46 C47 H24 120.8(14) . . ?
C47 C48 C43 119.93(16) . . ?
C47 C48 H16 119.5(13) . . ?
C43 C48 H16 120.6(13) . . ?
C46 C49 H64 112(2) . . ?
C46 C49 H65 114(2) . . ?
H64 C49 H65 99(3) . . ?
C46 C49 H66 112(2) . . ?
H64 C49 H66 110(3) . . ?
H65 C49 H66 110(3) . . ?
C50 O19 H63 108(2) . . ?
C52 O20 H29 109.1(18) . . ?
O19 C50 C51 108.87(17) . . ?
O19 C50 H15 110.0(14) . . ?
C51 C50 H15 111.9(13) . . ?
O19 C50 H22 109.9(12) . . ?
C51 C50 H22 110.6(12) . . ?
H15 C50 H22 105.6(18) . . ?
C50 C51 H53 107.4(18) . . ?
C50 C51 H55 111.7(16) . . ?
H53 C51 H55 106(2) . . ?
C50 C51 H59 113.8(18) . . ?
H53 C51 H59 113(3) . . ?
H55 C51 H59 105(2) . . ?
O20 C52 C53 107.89(16) . . ?
O20 C52 H33 110.4(14) . . ?
C53 C52 H33 109.3(13) . . ?
O20 C52 H60 106.9(15) . . ?
C53 C52 H60 113.1(15) . . ?
H33 C52 H60 109(2) . . ?
C52 C53 H50 112.4(15) . . ?
C52 C53 H61 110.2(16) . . ?
H50 C53 H61 107(2) . . ?
C52 C53 H62 108.5(17) . . ?
H50 C53 H62 109(2) . . ?
H61 C53 H62 110(2) . . ?
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 O8 2.0847(12) . ?
Fe1 O9 2.0943(12) . ?
Fe1 O7 2.1238(11) . ?
Fe1 N5 2.1397(13) 2_765 ?
Fe1 N2 2.1447(13) . ?
Fe1 N9 2.1489(13) . ?
Fe2 N6 2.0041(13) 2_765 ?
Fe2 N6 2.0041(13) . ?
Fe2 N1 2.0052(13) . ?
Fe2 N1 2.0052(13) 2_765 ?
Fe2 N10 2.0175(13) . ?
Fe2 N10 2.0175(13) 2_765 ?
O1 N4 1.226(2) . ?
O2 N4 1.221(2) . ?
O3 N8 1.222(2) . ?
O4 N8 1.2288(19) . ?
O5 N12 1.216(2) . ?
O6 N12 1.2305(19) . ?
O7 C27 1.4420(19) . ?
O7 H52 0.84(3) . ?
O8 C25 1.4391(19) . ?
O8 H57 0.86(3) . ?
O9 H38 0.79(3) . ?
O9 H48 0.85(3) . ?
N1 C2 1.314(2) . ?
N1 N2 1.3902(17) . ?
N2 C1 1.302(2) . ?
N3 C1 1.346(2) . ?
N3 C2 1.3611(19) . ?
N3 C3 1.4295(19) . ?
N4 C6 1.472(2) . ?
N5 C10 1.304(2) . ?
N5 N6 1.3846(17) . ?
N5 Fe1 2.1397(13) 2_765 ?
N6 C9 1.312(2) . ?
N7 C10 1.356(2) . ?
N7 C9 1.3565(19) . ?
N7 C11 1.4231(19) . ?
N8 C14 1.472(2) . ?
N9 C17 1.298(2) . ?
N9 N10 1.3915(17) . ?
N10 C18 1.3157(19) . ?
N11 C17 1.3544(19) . ?
N11 C18 1.359(2) . ?
N11 C19 1.4305(19) . ?
N12 C22 1.475(2) . ?
C1 H19 0.90(2) . ?
C2 H4 0.93(2) . ?
C3 C8 1.382(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.387(2) . ?
C4 H45 0.93(2) . ?
C5 C6 1.381(2) . ?
C5 H28 0.95(2) . ?
C6 C7 1.381(2) . ?
C7 C8 1.387(2) . ?
C7 H20 0.95(2) . ?
C8 H35 0.96(2) . ?
C9 H3 0.92(2) . ?
C10 H9 0.91(2) . ?
C11 C16 1.387(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.388(2) . ?
C12 H14 0.98(2) . ?
C13 C14 1.382(2) . ?
C13 H11 0.95(2) . ?
C14 C15 1.382(2) . ?
C15 C16 1.389(2) . ?
C15 H21 0.97(2) . ?
C16 H7 0.92(2) . ?
C17 H1 0.960(19) . ?
C18 H2 0.92(2) . ?
C19 C24 1.389(2) . ?
C19 C20 1.390(2) . ?
C20 C21 1.387(2) . ?
C20 H10 0.94(2) . ?
C21 C22 1.380(2) . ?
C21 H30 0.96(2) . ?
C22 C23 1.381(2) . ?
C23 C24 1.390(2) . ?
C23 H5 0.89(2) . ?
C24 H34 0.91(2) . ?
C25 C26 1.508(3) . ?
C25 H6 0.96(2) . ?
C25 H25 0.99(2) . ?
C26 H39 0.98(2) . ?
C26 H47 0.95(2) . ?
C26 H51 0.98(3) . ?
C27 C28 1.504(3) . ?
C27 H13 1.01(2) . ?
C27 H43 1.01(2) . ?
C28 H36 0.99(2) . ?
C28 H40 0.97(3) . ?
C28 H41 1.00(3) . ?
S1 O12 1.4533(13) . ?
S1 O10 1.4538(13) . ?
S1 O11 1.4698(12) . ?
S1 C29 1.7673(16) . ?
S2 O13 1.4484(12) . ?
S2 O14 1.4507(13) . ?
S2 O15 1.4665(13) . ?
S2 C36 1.7666(16) . ?
S3 O18 1.4541(13) . ?
S3 O16 1.4556(14) . ?
S3 O17 1.4557(13) . ?
S3 C43 1.7747(17) . ?
C29 C34 1.389(2) . ?
C29 C30 1.390(2) . ?
C30 C31 1.385(2) . ?
C30 H8 0.92(2) . ?
C31 C32 1.392(3) . ?
C31 H42 0.98(3) . ?
C32 C33 1.394(2) . ?
C32 C35 1.505(2) . ?
C33 C34 1.392(2) . ?
C33 H37 0.98(2) . ?
C34 H27 1.00(2) . ?
C35 H32 0.92(3) . ?
C35 H49 0.94(3) . ?
C35 H58 0.97(3) . ?
C36 C37 1.390(2) . ?
C36 C41 1.394(2) . ?
C37 C38 1.393(2) . ?
C37 H31 0.97(2) . ?
C38 C39 1.392(2) . ?
C38 H18 0.98(2) . ?
C39 C40 1.395(2) . ?
C39 C42 1.508(2) . ?
C40 C41 1.387(2) . ?
C40 H12 0.92(2) . ?
C41 H17 0.94(2) . ?
C42 H62A 0.9800 . ?
C42 H62B 0.9800 . ?
C42 H62C 0.9800 . ?
C43 C44 1.381(2) . ?
C43 C48 1.393(2) . ?
C44 C45 1.391(3) . ?
C44 H44 0.94(2) . ?
C45 C46 1.391(3) . ?
C45 H26 0.98(2) . ?
C46 C47 1.394(3) . ?
C46 C49 1.504(3) . ?
C47 C48 1.387(2) . ?
C47 H24 0.94(2) . ?
C48 H16 0.96(2) . ?
C49 H64 0.92(3) . ?
C49 H65 0.92(4) . ?
C49 H66 0.92(4) . ?
O19 C50 1.431(2) . ?
O19 H63 0.84(3) . ?
O20 C52 1.429(2) . ?
O20 H29 0.84(3) . ?
C50 C51 1.499(3) . ?
C50 H15 0.96(2) . ?
C50 H22 1.01(2) . ?
C51 H53 0.92(3) . ?
C51 H55 0.94(3) . ?
C51 H59 0.99(3) . ?
C52 C53 1.500(3) . ?
C52 H33 0.93(2) . ?
C52 H60 1.03(3) . ?
C53 H50 0.95(3) . ?
C53 H61 1.01(3) . ?
C53 H62 0.97(3) . ?
