#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206284.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_7206284
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                107.505(2)
_cell_angle_beta                 99.989(3)
_cell_angle_gamma                110.731(2)
_cell_formula_units_Z            1
_cell_length_a                   14.6130(7)
_cell_length_b                   15.1960(7)
_cell_length_c                   16.3954(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    181(1)
_cell_measurement_theta_max      28.945
_cell_measurement_theta_min      2.387
_cell_volume                     3083.3(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      181(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98389
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.8808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_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         0.653
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         18802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.8804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                13071
_reflns_number_total             18802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05275f.txt
_cod_data_source_block           mm108_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206284
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 0.870775(17) 0.644792(17) -0.097201(15) 0.01475(6) Uani 1 1 d . . .
Fe2 Fe 1.0000 0.5000 0.0000 0.01322(7) Uani 1 2 d S . .
O1 O 1.15016(13) 1.17476(11) 0.52975(10) 0.0480(4) Uani 1 1 d . . .
O2 O 1.15649(18) 1.07206(14) 0.59341(11) 0.0720(6) Uani 1 1 d . . .
O3 O 0.60876(15) 0.42867(14) 0.44407(12) 0.0572(5) Uani 1 1 d . . .
O4 O 0.58075(12) 0.27034(13) 0.40486(11) 0.0442(4) Uani 1 1 d . . .
O5 O 0.20661(11) 0.03354(12) -0.23606(11) 0.0448(4) Uani 1 1 d . . .
O6 O 0.27462(13) -0.07229(11) -0.26062(14) 0.0621(5) Uani 1 1 d . . .
O7 O 0.95753(10) 0.79684(9) -0.08521(9) 0.0247(3) Uani 1 1 d . . .
O8 O 0.75426(10) 0.67812(9) -0.05618(9) 0.0223(3) Uani 1 1 d . . .
O9 O 0.78805(10) 0.59436(11) -0.23316(9) 0.0254(3) Uani 1 1 d . . .
N1 N 0.99897(10) 0.64057(10) 0.07886(9) 0.0171(3) Uani 1 1 d . . .
N2 N 0.95562(11) 0.69345(10) 0.04260(9) 0.0179(3) Uani 1 1 d . . .
N3 N 1.01988(11) 0.77740(10) 0.18822(9) 0.0193(3) Uani 1 1 d . . .
N4 N 1.14119(14) 1.09106(14) 0.52694(11) 0.0388(4) Uani 1 1 d . . .
N5 N 1.01418(10) 0.39829(10) 0.14000(9) 0.0177(3) Uani 1 1 d . . .
N6 N 0.96250(10) 0.44272(10) 0.09994(9) 0.0177(3) Uani 1 1 d . . .
N7 N 0.89442(11) 0.40698(10) 0.20066(9) 0.0185(3) Uani 1 1 d . . .
N8 N 0.62422(13) 0.35601(14) 0.40544(11) 0.0341(4) Uani 1 1 d . . .
N9 N 0.78981(10) 0.49272(10) -0.10109(9) 0.0175(3) Uani 1 1 d . . .
N10 N 0.83656(11) 0.43926(10) -0.06909(9) 0.0182(3) Uani 1 1 d . . .
N11 N 0.67111(10) 0.34207(10) -0.12752(9) 0.0183(3) Uani 1 1 d . . .
N12 N 0.28031(13) 0.01429(12) -0.23722(11) 0.0333(4) Uani 1 1 d . . .
C1 C 0.96978(13) 0.77443(13) 0.10944(11) 0.0200(3) Uani 1 1 d . . .
C2 C 1.03579(13) 0.69185(12) 0.16590(11) 0.0194(3) Uani 1 1 d . . .
C3 C 1.05083(13) 0.85643(13) 0.27489(11) 0.0213(3) Uani 1 1 d . . .
C4 C 1.08183(16) 0.95613(14) 0.28149(13) 0.0296(4) Uani 1 1 d . . .
C5 C 1.10928(16) 1.03370(15) 0.36453(13) 0.0326(4) Uani 1 1 d . . .
C6 C 1.10928(15) 1.00822(14) 0.43827(12) 0.0294(4) Uani 1 1 d . . .
C7 C 1.08156(16) 0.90986(15) 0.43284(13) 0.0319(4) Uani 1 1 d . . .
C8 C 1.05000(15) 0.83176(15) 0.34924(12) 0.0274(4) Uani 1 1 d . . .
C9 C 0.89175(13) 0.44725(13) 0.13747(11) 0.0197(3) Uani 1 1 d . . .
C10 C 0.97226(13) 0.37820(13) 0.19980(12) 0.0200(3) Uani 1 1 d . . .
C11 C 0.82835(13) 0.39557(13) 0.25500(11) 0.0197(3) Uani 1 1 d . . .
C12 C 0.79239(15) 0.30586(14) 0.26929(13) 0.0256(4) Uani 1 1 d . . .
C13 C 0.72594(15) 0.29340(15) 0.32001(13) 0.0276(4) Uani 1 1 d . . .
C14 C 0.69787(14) 0.37104(15) 0.35418(12) 0.0253(4) Uani 1 1 d . . .
C15 C 0.73300(16) 0.46034(15) 0.34029(13) 0.0290(4) Uani 1 1 d . . .
C16 C 0.79981(15) 0.47346(14) 0.28992(12) 0.0251(4) Uani 1 1 d . . .
C17 C 0.69154(13) 0.43314(12) -0.13513(12) 0.0204(3) Uani 1 1 d . . .
C18 C 0.76387(13) 0.34978(13) -0.08564(11) 0.0200(3) Uani 1 1 d . . .
C19 C 0.57189(13) 0.25866(12) -0.15467(11) 0.0198(3) Uani 1 1 d . . .
C20 C 0.56250(15) 0.15924(13) -0.18799(12) 0.0240(4) Uani 1 1 d . . .
C21 C 0.46617(15) 0.07861(14) -0.21495(12) 0.0262(4) Uani 1 1 d . . .
C22 C 0.38315(14) 0.09998(13) -0.20871(12) 0.0243(4) Uani 1 1 d . . .
C23 C 0.39181(15) 0.19827(14) -0.17459(13) 0.0276(4) Uani 1 1 d . . .
C24 C 0.48879(14) 0.27928(14) -0.14635(13) 0.0262(4) Uani 1 1 d . . .
C25 C 0.72199(16) 0.75448(15) -0.06564(14) 0.0275(4) Uani 1 1 d . . .
C26 C 0.78468(19) 0.85654(16) 0.01164(16) 0.0352(5) Uani 1 1 d . . .
C27 C 0.94909(16) 0.86047(15) -0.13302(14) 0.0287(4) Uani 1 1 d . . .
C28 C 1.0288(2) 0.87974(19) -0.17987(18) 0.0419(5) Uani 1 1 d . . .
S1 S 0.20878(3) -0.11203(3) 0.07266(3) 0.02520(10) Uani 1 1 d . . .
S2 S 0.70548(4) 0.57002(3) 0.11101(3) 0.02354(10) Uani 1 1 d . . .
S3 S 0.18890(4) 0.64081(3) 0.37019(3) 0.02585(10) Uani 1 1 d . . .
O10 O 0.22988(10) -0.11981(11) 0.15896(9) 0.0339(3) Uani 1 1 d . . .
O11 O 0.12654(10) -0.07977(10) 0.05694(10) 0.0328(3) Uani 1 1 d . . .
O12 O 0.19212(11) -0.20313(10) -0.00167(10) 0.0370(3) Uani 1 1 d . . .
O13 O 0.67517(12) 0.46461(11) 0.05501(10) 0.0400(4) Uani 1 1 d . . .
O14 O 0.81334(11) 0.62273(11) 0.16330(10) 0.0381(3) Uani 1 1 d . . .
O15 O 0.67437(13) 0.62596(13) 0.06223(11) 0.0462(4) Uani 1 1 d . . .
O16 O 0.24322(13) 0.59965(11) 0.31515(11) 0.0474(4) Uani 1 1 d . . .
O17 O 0.18887(12) 0.61375(10) 0.44759(9) 0.0382(3) Uani 1 1 d . . .
O18 O 0.08670(11) 0.61820(10) 0.31824(10) 0.0384(4) Uani 1 1 d . . .
C29 C 0.32034(13) -0.01194(13) 0.07631(12) 0.0221(4) Uani 1 1 d . . .
C30 C 0.37592(16) 0.07515(15) 0.15441(14) 0.0303(4) Uani 1 1 d . . .
C31 C 0.45832(16) 0.15619(15) 0.15445(14) 0.0344(5) Uani 1 1 d . . .
C32 C 0.48712(14) 0.15219(14) 0.07808(14) 0.0291(4) Uani 1 1 d . . .
C33 C 0.43120(15) 0.06356(15) 0.00072(14) 0.0299(4) Uani 1 1 d . . .
C34 C 0.34876(15) -0.01807(14) -0.00073(13) 0.0269(4) Uani 1 1 d . . .
C35 C 0.57546(17) 0.24144(17) 0.07752(17) 0.0444(6) Uani 1 1 d . . .
H35A H 0.6053 0.2974 0.1372 0.067 Uiso 1 1 calc R . .
H35B H 0.5502 0.2649 0.0327 0.067 Uiso 1 1 calc R . .
H35C H 0.6283 0.2200 0.0623 0.067 Uiso 1 1 calc R . .
C36 C 0.63728(13) 0.56966(13) 0.19022(11) 0.0198(3) Uani 1 1 d . . .
C37 C 0.54214(14) 0.48993(14) 0.16971(12) 0.0243(4) Uani 1 1 d . . .
C38 C 0.49016(14) 0.49149(15) 0.23315(12) 0.0261(4) Uani 1 1 d . . .
C39 C 0.53092(14) 0.57244(15) 0.31623(12) 0.0267(4) Uani 1 1 d . . .
C40 C 0.62587(15) 0.65192(15) 0.33496(13) 0.0284(4) Uani 1 1 d . . .
C41 C 0.67941(15) 0.65103(14) 0.27319(12) 0.0253(4) Uani 1 1 d . . .
C42 C 0.47477(17) 0.57400(19) 0.38531(14) 0.0410(5) Uani 1 1 d . . .
H62A H 0.4008 0.5313 0.3549 0.062 Uiso 1 1 calc R . .
H62B H 0.4865 0.6444 0.4189 0.062 Uiso 1 1 calc R . .
H62C H 0.5005 0.5473 0.4271 0.062 Uiso 1 1 calc R . .
C43 C 0.25967(14) 0.77565(13) 0.41184(12) 0.0240(4) Uani 1 1 d . . .
C44 C 0.28459(18) 0.83667(16) 0.50098(13) 0.0354(5) Uani 1 1 d . . .
C45 C 0.33503(19) 0.94204(16) 0.53014(15) 0.0408(5) Uani 1 1 d . . .
C46 C 0.36131(16) 0.98894(15) 0.47203(15) 0.0366(5) Uani 1 1 d . . .
C47 C 0.33492(18) 0.92634(16) 0.38196(15) 0.0393(5) Uani 1 1 d . . .
C48 C 0.28525(17) 0.82115(15) 0.35228(14) 0.0338(5) Uani 1 1 d . . .
C49 C 0.4162(2) 1.10400(17) 0.50452(19) 0.0551(7) Uani 1 1 d . . .
H49A H 0.3742 1.1282 0.4720 0.083 Uiso 1 1 calc R . .
H49B H 0.4829 1.1232 0.4934 0.083 Uiso 1 1 calc R . .
H49C H 0.4271 1.1353 0.5692 0.083 Uiso 1 1 calc R . .
O19 O 0.08475(14) 0.40645(14) 0.41209(12) 0.0497(4) Uani 1 1 d . . .
O20 O 0.19393(13) 0.30694(13) 0.34662(10) 0.0401(4) Uani 1 1 d . . .
C50 C 0.01886(19) 0.38646(18) 0.46540(16) 0.0399(5) Uani 1 1 d . . .
C51 C -0.0139(3) 0.2790(2) 0.4570(2) 0.0740(9) Uani 1 1 d . . .
H51A H -0.0476 0.2326 0.3934 0.111 Uiso 1 1 calc R . .
H51B H -0.0622 0.2637 0.4910 0.111 Uiso 1 1 calc R . .
H51C H 0.0466 0.2696 0.4812 0.111 Uiso 1 1 calc R . .
C52 C 0.28550(18) 0.31740(19) 0.40359(15) 0.0400(5) Uani 1 1 d . . .
C53 C 0.3328(2) 0.2618(3) 0.3469(2) 0.0561(7) Uani 1 1 d . . .
H1 H 0.6383(15) 0.4485(14) -0.1627(13) 0.024(5) Uiso 1 1 d . . .
H2 H 0.7748(14) 0.3004(15) -0.0697(12) 0.024(5) Uiso 1 1 d . . .
H3 H 0.8457(16) 0.4728(15) 0.1228(13) 0.030(5) Uiso 1 1 d . . .
H4 H 1.0667(14) 0.6744(14) 0.2068(12) 0.020(5) Uiso 1 1 d . . .
H5 H 0.3372(16) 0.2115(15) -0.1708(13) 0.029(5) Uiso 1 1 d . . .
H6 H 0.7279(15) 0.7571(15) -0.1217(14) 0.028(5) Uiso 1 1 d . . .
H7 H 0.8216(16) 0.5287(16) 0.2790(14) 0.032(6) Uiso 1 1 d . . .
H8 H 0.3602(17) 0.0795(16) 0.2052(15) 0.035(6) Uiso 1 1 d . . .
H9 H 0.9960(14) 0.3541(14) 0.2386(13) 0.022(5) Uiso 1 1 d . . .
H10 H 0.6178(15) 0.1473(14) -0.1911(12) 0.022(5) Uiso 1 1 d . . .
H11 H 0.6991(16) 0.2332(16) 0.3287(14) 0.035(6) Uiso 1 1 d . . .
H12 H 0.6538(16) 0.7046(17) 0.3907(15) 0.036(6) Uiso 1 1 d . . .
H13 H 0.8817(17) 0.8250(16) -0.1749(14) 0.034(6) Uiso 1 1 d . . .
H14 H 0.8136(15) 0.2529(15) 0.2446(13) 0.025(5) Uiso 1 1 d . . .
H16 H 0.2686(17) 0.7797(18) 0.2897(16) 0.044(6) Uiso 1 1 d . . .
H17 H 0.7436(17) 0.7028(16) 0.2875(14) 0.033(6) Uiso 1 1 d . . .
H18 H 0.4235(17) 0.4356(17) 0.2186(14) 0.037(6) Uiso 1 1 d . . .
H19 H 0.9461(14) 0.8212(14) 0.1038(12) 0.020(5) Uiso 1 1 d . . .
H20 H 1.0815(17) 0.8942(17) 0.4841(16) 0.043(6) Uiso 1 1 d . . .
H21 H 0.7107(15) 0.5080(15) 0.3610(13) 0.025(5) Uiso 1 1 d . . .
H22 H -0.0456(19) 0.3995(18) 0.4430(16) 0.049(7) Uiso 1 1 d . . .
H24 H 0.353(2) 0.9556(19) 0.3398(17) 0.057(7) Uiso 1 1 d . . .
H25 H 0.6494(17) 0.7308(15) -0.0710(13) 0.029(5) Uiso 1 1 d . . .
H26 H 0.3522(17) 0.9812(17) 0.5900(15) 0.037(6) Uiso 1 1 d . . .
H27 H 0.3076(17) -0.0792(17) -0.0555(14) 0.036(6) Uiso 1 1 d . . .
H28 H 1.1276(17) 1.1025(18) 0.3718(15) 0.043(6) Uiso 1 1 d . . .
H29 H 0.164(2) 0.338(2) 0.3761(19) 0.061(9) Uiso 1 1 d . . .
H30 H 0.4586(15) 0.0108(16) -0.2392(14) 0.031(5) Uiso 1 1 d . . .
H31 H 0.5124(16) 0.4356(16) 0.1141(14) 0.032(6) Uiso 1 1 d . . .
H33 H 0.2689(18) 0.2903(18) 0.4449(16) 0.046(7) Uiso 1 1 d . . .
H34 H 0.4955(15) 0.3461(16) -0.1182(13) 0.030(5) Uiso 1 1 d . . .
H35 H 1.0302(15) 0.7657(15) 0.3430(13) 0.025(5) Uiso 1 1 d . . .
H36 H 1.017(2) 0.816(2) -0.2301(18) 0.059(8) Uiso 1 1 d . . .
H37 H 0.4514(16) 0.0581(16) -0.0519(14) 0.034(6) Uiso 1 1 d . . .
H38 H 0.7902(18) 0.6246(19) -0.2668(16) 0.043(7) Uiso 1 1 d . . .
H39 H 0.8585(18) 0.8833(15) 0.0153(14) 0.031(6) Uiso 1 1 d . . .
H40 H 1.095(2) 0.905(2) -0.1373(18) 0.058(8) Uiso 1 1 d . . .
H41 H 1.025(2) 0.928(2) -0.2083(18) 0.061(8) Uiso 1 1 d . . .
H42 H 0.4935(18) 0.2137(18) 0.2086(16) 0.043(6) Uiso 1 1 d . . .
H43 H 0.9552(16) 0.9282(17) -0.0924(14) 0.034(6) Uiso 1 1 d . . .
H44 H 0.2661(18) 0.8051(17) 0.5397(16) 0.044(6) Uiso 1 1 d . . .
H45 H 1.0860(16) 0.9706(15) 0.2307(14) 0.031(5) Uiso 1 1 d . . .
H47 H 0.7783(18) 0.8497(18) 0.0662(17) 0.048(7) Uiso 1 1 d . . .
H48 H 0.7793(19) 0.533(2) -0.2653(17) 0.053(7) Uiso 1 1 d . . .
H50 H 0.394(2) 0.265(2) 0.3803(19) 0.065(8) Uiso 1 1 d . . .
H51 H 0.7586(18) 0.9045(18) 0.0006(16) 0.050(7) Uiso 1 1 d . . .
H52 H 1.017(2) 0.827(2) -0.044(2) 0.073(9) Uiso 1 1 d . . .
H57 H 0.7337(17) 0.6608(17) -0.0183(15) 0.037(6) Uiso 1 1 d . . .
H60 H 0.332(2) 0.393(2) 0.4342(18) 0.064(8) Uiso 1 1 d . . .
H61 H 0.283(2) 0.185(2) 0.3153(19) 0.072(9) Uiso 1 1 d . . .
H62 H 0.351(2) 0.297(2) 0.305(2) 0.075(9) Uiso 1 1 d . . .
H70 H 0.111(2) 0.468(2) 0.426(2) 0.077(10) Uiso 1 1 d . . .
H71 H 0.051(2) 0.434(2) 0.5265(18) 0.056(7) 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
O9 Fe1 O8 91.26(5) . . ?
O9 Fe1 O7 93.63(5) . . ?
O8 Fe1 O7 93.56(5) . . ?
O9 Fe1 N5 88.58(5) . 2_765 ?
O8 Fe1 N5 176.73(5) . 2_765 ?
O7 Fe1 N5 89.72(5) . 2_765 ?
O9 Fe1 N2 178.75(5) . . ?
O8 Fe1 N2 89.22(5) . . ?
O7 Fe1 N2 87.49(5) . . ?
N5 Fe1 N2 90.87(5) 2_765 . ?
O9 Fe1 N9 90.02(5) . . ?
O8 Fe1 N9 87.27(5) . . ?
O7 Fe1 N9 176.24(5) . . ?
N5 Fe1 N9 89.46(5) 2_765 . ?
N2 Fe1 N9 88.86(5) . . ?
N6 Fe2 N6 180.0 2_765 . ?
N6 Fe2 N1 88.88(5) 2_765 2_765 ?
N6 Fe2 N1 91.12(5) . 2_765 ?
N6 Fe2 N1 91.12(5) 2_765 . ?
N6 Fe2 N1 88.88(5) . . ?
N1 Fe2 N1 180.00(10) 2_765 . ?
N6 Fe2 N10 89.13(5) 2_765 2_765 ?
N6 Fe2 N10 90.87(5) . 2_765 ?
N1 Fe2 N10 89.75(5) 2_765 2_765 ?
N1 Fe2 N10 90.25(5) . 2_765 ?
N6 Fe2 N10 90.87(5) 2_765 . ?
N6 Fe2 N10 89.13(5) . . ?
N1 Fe2 N10 90.25(5) 2_765 . ?
N1 Fe2 N10 89.75(5) . . ?
N10 Fe2 N10 180.00(7) 2_765 . ?
C27 O7 Fe1 137.25(12) . . ?
C27 O7 H52 110.2(19) . . ?
Fe1 O7 H52 112.3(19) . . ?
C25 O8 Fe1 128.27(12) . . ?
C25 O8 H57 108.5(16) . . ?
Fe1 O8 H57 120.8(16) . . ?
Fe1 O9 H38 131.0(17) . . ?
Fe1 O9 H48 112.6(16) . . ?
H38 O9 H48 107(2) . . ?
C2 N1 N2 107.22(13) . . ?
C2 N1 Fe2 129.02(11) . . ?
N2 N1 Fe2 123.76(10) . . ?
C1 N2 N1 106.82(13) . . ?
C1 N2 Fe1 126.54(11) . . ?
N1 N2 Fe1 126.50(10) . . ?
C1 N3 C2 105.11(14) . . ?
C1 N3 C3 126.16(14) . . ?
C2 N3 C3 128.70(14) . . ?
O2 N4 O1 123.47(18) . . ?
O2 N4 C6 118.16(18) . . ?
O1 N4 C6 118.37(18) . . ?
C10 N5 N6 106.95(13) . . ?
C10 N5 Fe1 127.61(11) . 2_765 ?
N6 N5 Fe1 125.05(10) . 2_765 ?
C9 N6 N5 107.43(13) . . ?
C9 N6 Fe2 127.30(11) . . ?
N5 N6 Fe2 125.18(10) . . ?
C9 N7 C10 105.13(14) . . ?
C9 N7 C11 127.35(14) . . ?
C10 N7 C11 127.51(14) . . ?
O3 N8 O4 124.09(17) . . ?
O3 N8 C14 118.02(17) . . ?
O4 N8 C14 117.87(17) . . ?
C17 N9 N10 107.04(13) . . ?
C17 N9 Fe1 128.07(11) . . ?
N10 N9 Fe1 124.85(10) . . ?
C18 N10 N9 107.23(13) . . ?
C18 N10 Fe2 127.94(11) . . ?
N9 N10 Fe2 124.79(10) . . ?
C18 N11 C17 105.20(14) . . ?
C18 N11 C19 128.12(14) . . ?
C17 N11 C19 126.62(14) . . ?
O5 N12 O6 123.84(17) . . ?
O5 N12 C22 118.48(16) . . ?
O6 N12 C22 117.67(17) . . ?
N2 C1 N3 110.78(14) . . ?
N2 C1 H19 124.3(12) . . ?
N3 C1 H19 124.9(12) . . ?
N1 C2 N3 110.07(14) . . ?
N1 C2 H4 126.7(12) . . ?
N3 C2 H4 123.3(12) . . ?
C8 C3 C4 122.11(16) . . ?
C8 C3 N3 119.52(15) . . ?
C4 C3 N3 118.36(15) . . ?
C3 C4 C5 119.35(18) . . ?
C3 C4 H45 119.9(13) . . ?
C5 C4 H45 120.7(13) . . ?
C6 C5 C4 117.88(18) . . ?
C6 C5 H28 119.8(14) . . ?
C4 C5 H28 122.3(14) . . ?
C7 C6 C5 123.18(17) . . ?
C7 C6 N4 118.91(18) . . ?
C5 C6 N4 117.91(18) . . ?
C6 C7 C8 118.87(18) . . ?
C6 C7 H20 121.6(14) . . ?
C8 C7 H20 119.5(14) . . ?
C3 C8 C7 118.52(18) . . ?
C3 C8 H35 120.2(12) . . ?
C7 C8 H35 121.2(12) . . ?
N6 C9 N7 110.00(14) . . ?
N6 C9 H3 125.4(13) . . ?
N7 C9 H3 124.6(13) . . ?
N5 C10 N7 110.49(14) . . ?
N5 C10 H9 124.1(12) . . ?
N7 C10 H9 125.1(12) . . ?
C12 C11 C16 122.07(16) . . ?
C12 C11 N7 118.88(15) . . ?
C16 C11 N7 119.03(15) . . ?
C13 C12 C11 119.01(17) . . ?
C13 C12 H14 120.4(12) . . ?
C11 C12 H14 120.6(12) . . ?
C14 C13 C12 118.48(17) . . ?
C14 C13 H11 121.0(13) . . ?
C12 C13 H11 120.4(13) . . ?
C15 C14 C13 122.99(17) . . ?
C15 C14 N8 118.64(17) . . ?
C13 C14 N8 118.34(16) . . ?
C14 C15 C16 118.82(18) . . ?
C14 C15 H21 120.8(13) . . ?
C16 C15 H21 120.3(13) . . ?
C15 C16 C11 118.63(17) . . ?
C15 C16 H7 120.3(14) . . ?
C11 C16 H7 121.0(14) . . ?
N9 C17 N11 110.44(15) . . ?
N9 C17 H1 127.0(11) . . ?
N11 C17 H1 122.6(11) . . ?
N10 C18 N11 110.09(14) . . ?
N10 C18 H2 124.2(12) . . ?
N11 C18 H2 125.7(12) . . ?
C24 C19 C20 122.03(16) . . ?
C24 C19 N11 119.00(15) . . ?
C20 C19 N11 118.96(15) . . ?
C21 C20 C19 118.83(17) . . ?
C21 C20 H10 120.4(12) . . ?
C19 C20 H10 120.8(12) . . ?
C22 C21 C20 118.68(17) . . ?
C22 C21 H30 121.7(12) . . ?
C20 C21 H30 119.5(12) . . ?
C21 C22 C23 122.95(17) . . ?
C21 C22 N12 118.89(16) . . ?
C23 C22 N12 118.13(17) . . ?
C22 C23 C24 118.36(18) . . ?
C22 C23 H5 122.4(13) . . ?
C24 C23 H5 119.3(13) . . ?
C19 C24 C23 119.11(17) . . ?
C19 C24 H34 122.6(12) . . ?
C23 C24 H34 118.2(12) . . ?
O8 C25 C26 112.09(16) . . ?
O8 C25 H6 105.7(12) . . ?
C26 C25 H6 112.4(12) . . ?
O8 C25 H25 108.8(12) . . ?
C26 C25 H25 110.8(12) . . ?
H6 C25 H25 106.8(17) . . ?
C25 C26 H39 111.3(12) . . ?
C25 C26 H47 109.4(15) . . ?
H39 C26 H47 109.2(19) . . ?
C25 C26 H51 107.5(14) . . ?
H39 C26 H51 108.1(18) . . ?
H47 C26 H51 111(2) . . ?
O7 C27 C28 111.53(17) . . ?
O7 C27 H13 106.0(13) . . ?
C28 C27 H13 111.0(13) . . ?
O7 C27 H43 112.4(12) . . ?
C28 C27 H43 108.7(12) . . ?
H13 C27 H43 107.1(17) . . ?
C27 C28 H36 112.0(15) . . ?
C27 C28 H40 108.9(16) . . ?
H36 C28 H40 109(2) . . ?
C27 C28 H41 110.1(15) . . ?
H36 C28 H41 105(2) . . ?
H40 C28 H41 112(2) . . ?
O10 S1 O12 113.16(8) . . ?
O10 S1 O11 112.44(9) . . ?
O12 S1 O11 112.49(8) . . ?
O10 S1 C29 106.80(8) . . ?
O12 S1 C29 106.20(8) . . ?
O11 S1 C29 105.03(8) . . ?
O13 S2 O14 112.55(9) . . ?
O13 S2 O15 113.41(10) . . ?
O14 S2 O15 112.54(10) . . ?
O13 S2 C36 106.94(8) . . ?
O14 S2 C36 105.77(8) . . ?
O15 S2 C36 104.84(8) . . ?
O18 S3 O17 112.53(9) . . ?
O18 S3 O16 112.63(10) . . ?
O17 S3 O16 113.06(10) . . ?
O18 S3 C43 105.73(8) . . ?
O17 S3 C43 107.01(8) . . ?
O16 S3 C43 105.14(9) . . ?
C30 C29 C34 119.67(17) . . ?
C30 C29 S1 120.27(15) . . ?
C34 C29 S1 119.95(14) . . ?
C29 C30 C31 119.72(19) . . ?
C29 C30 H8 120.9(14) . . ?
C31 C30 H8 119.4(14) . . ?
C32 C31 C30 121.54(19) . . ?
C32 C31 H42 121.6(14) . . ?
C30 C31 H42 116.8(14) . . ?
C31 C32 C33 117.83(18) . . ?
C31 C32 C35 121.55(19) . . ?
C33 C32 C35 120.61(19) . . ?
C34 C33 C32 121.53(19) . . ?
C34 C33 H37 119.2(13) . . ?
C32 C33 H37 119.2(13) . . ?
C33 C34 C29 119.69(17) . . ?
C33 C34 H27 121.8(13) . . ?
C29 C34 H27 118.5(13) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 119.88(16) . . ?
C37 C36 S2 120.80(13) . . ?
C41 C36 S2 119.32(13) . . ?
C36 C37 C38 119.66(17) . . ?
C36 C37 H31 120.9(13) . . ?
C38 C37 H31 119.5(13) . . ?
C39 C38 C37 121.22(17) . . ?
C39 C38 H18 119.3(13) . . ?
C37 C38 H18 119.5(13) . . ?
C38 C39 C40 118.10(17) . . ?
C38 C39 C42 121.26(18) . . ?
C40 C39 C42 120.63(18) . . ?
C41 C40 C39 121.51(18) . . ?
C41 C40 H12 120.3(14) . . ?
C39 C40 H12 118.1(14) . . ?
C40 C41 C36 119.63(17) . . ?
C40 C41 H17 120.6(13) . . ?
C36 C41 H17 119.8(13) . . ?
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 119.10(18) . . ?
C44 C43 S3 121.50(15) . . ?
C48 C43 S3 119.29(14) . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44 118.0(14) . . ?
C45 C44 H44 122.1(14) . . ?
C46 C45 C44 122.0(2) . . ?
C46 C45 H26 119.5(14) . . ?
C44 C45 H26 118.6(14) . . ?
C45 C46 C47 117.51(19) . . ?
C45 C46 C49 121.5(2) . . ?
C47 C46 C49 120.9(2) . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H24 118.8(16) . . ?
C46 C47 H24 120.2(16) . . ?
C47 C48 C43 120.51(19) . . ?
C47 C48 H16 119.3(14) . . ?
C43 C48 H16 120.2(14) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O19 H70 107(2) . . ?
C52 O20 H29 112.0(19) . . ?
O19 C50 C51 109.2(2) . . ?
O19 C50 H22 108.9(13) . . ?
C51 C50 H22 110.9(13) . . ?
O19 C50 H71 111.4(16) . . ?
C51 C50 H71 111.9(16) . . ?
H22 C50 H71 104(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O20 C52 C53 108.4(2) . . ?
O20 C52 H33 108.7(15) . . ?
C53 C52 H33 110.8(15) . . ?
O20 C52 H60 106.2(15) . . ?
C53 C52 H60 111.4(15) . . ?
H33 C52 H60 111(2) . . ?
C52 C53 H50 113.2(17) . . ?
C52 C53 H61 110.0(16) . . ?
H50 C53 H61 105(2) . . ?
C52 C53 H62 106.5(17) . . ?
H50 C53 H62 107(2) . . ?
H61 C53 H62 115(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 O9 2.0975(13) . ?
Fe1 O8 2.1002(12) . ?
Fe1 O7 2.1333(12) . ?
Fe1 N5 2.1586(14) 2_765 ?
Fe1 N2 2.1641(13) . ?
Fe1 N9 2.1665(13) . ?
Fe2 N6 2.1388(13) 2_765 ?
Fe2 N6 2.1388(13) . ?
Fe2 N1 2.1455(13) 2_765 ?
Fe2 N1 2.1455(13) . ?
Fe2 N10 2.1705(14) 2_765 ?
Fe2 N10 2.1705(14) . ?
O1 N4 1.217(2) . ?
O2 N4 1.213(2) . ?
O3 N8 1.215(2) . ?
O4 N8 1.226(2) . ?
O5 N12 1.213(2) . ?
O6 N12 1.222(2) . ?
O7 C27 1.439(2) . ?
O7 H52 0.86(3) . ?
O8 C25 1.436(2) . ?
O8 H57 0.81(2) . ?
O9 H38 0.82(3) . ?
O9 H48 0.87(3) . ?
N1 C2 1.304(2) . ?
N1 N2 1.3846(17) . ?
N2 C1 1.299(2) . ?
N3 C1 1.349(2) . ?
N3 C2 1.355(2) . ?
N3 C3 1.425(2) . ?
N4 C6 1.471(2) . ?
N5 C10 1.298(2) . ?
N5 N6 1.3832(18) . ?
N5 Fe1 2.1586(14) 2_765 ?
N6 C9 1.303(2) . ?
N7 C9 1.354(2) . ?
N7 C10 1.356(2) . ?
N7 C11 1.424(2) . ?
N8 C14 1.474(2) . ?
N9 C17 1.300(2) . ?
N9 N10 1.3882(18) . ?
N10 C18 1.306(2) . ?
N11 C18 1.356(2) . ?
N11 C17 1.358(2) . ?
N11 C19 1.429(2) . ?
N12 C22 1.476(2) . ?
C1 H19 0.915(19) . ?
C2 H4 0.900(19) . ?
C3 C8 1.380(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.384(3) . ?
C4 H45 0.93(2) . ?
C5 C6 1.376(3) . ?
C5 H28 0.95(2) . ?
C6 C7 1.373(3) . ?
C7 C8 1.384(3) . ?
C7 H20 0.94(2) . ?
C8 H35 0.91(2) . ?
C9 H3 0.92(2) . ?
C10 H9 0.901(19) . ?
C11 C12 1.385(2) . ?
C11 C16 1.388(2) . ?
C12 C13 1.384(3) . ?
C12 H14 0.966(19) . ?
C13 C14 1.378(3) . ?
C13 H11 0.93(2) . ?
C14 C15 1.375(3) . ?
C15 C16 1.384(3) . ?
C15 H21 0.90(2) . ?
C16 H7 0.87(2) . ?
C17 H1 0.967(19) . ?
C18 H2 0.919(19) . ?
C19 C24 1.376(2) . ?
C19 C20 1.389(2) . ?
C20 C21 1.384(3) . ?
C20 H10 0.90(2) . ?
C21 C22 1.375(3) . ?
C21 H30 0.94(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.390(3) . ?
C23 H5 0.90(2) . ?
C24 H34 0.94(2) . ?
C25 C26 1.503(3) . ?
C25 H6 0.95(2) . ?
C25 H25 0.97(2) . ?
C26 H39 0.99(2) . ?
C26 H47 0.95(2) . ?
C26 H51 0.98(2) . ?
C27 C28 1.496(3) . ?
C27 H13 0.95(2) . ?
C27 H43 1.01(2) . ?
C28 H36 1.00(3) . ?
C28 H40 0.95(3) . ?
C28 H41 0.99(3) . ?
S1 O10 1.4445(14) . ?
S1 O12 1.4507(14) . ?
S1 O11 1.4617(13) . ?
S1 C29 1.7693(18) . ?
S2 O13 1.4412(14) . ?
S2 O14 1.4440(15) . ?
S2 O15 1.4578(13) . ?
S2 C36 1.7691(17) . ?
S3 O18 1.4468(14) . ?
S3 O17 1.4470(14) . ?
S3 O16 1.4477(16) . ?
S3 C43 1.7741(18) . ?
C29 C30 1.382(3) . ?
C29 C34 1.384(3) . ?
C30 C31 1.384(3) . ?
C30 H8 0.89(2) . ?
C31 C32 1.380(3) . ?
C31 H42 0.93(2) . ?
C32 C33 1.387(3) . ?
C32 C35 1.509(3) . ?
C33 C34 1.380(3) . ?
C33 H37 0.95(2) . ?
C34 H27 0.97(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.384(2) . ?
C36 C41 1.385(2) . ?
C37 C38 1.390(3) . ?
C37 H31 0.93(2) . ?
C38 C39 1.384(3) . ?
C38 H18 0.97(2) . ?
C39 C40 1.386(3) . ?
C39 C42 1.509(3) . ?
C40 C41 1.383(3) . ?
C40 H12 0.92(2) . ?
C41 H17 0.92(2) . ?
C42 H62A 0.9800 . ?
C42 H62B 0.9800 . ?
C42 H62C 0.9800 . ?
C43 C44 1.375(3) . ?
C43 C48 1.386(3) . ?
C44 C45 1.385(3) . ?
C44 H44 0.93(2) . ?
C45 C46 1.380(3) . ?
C45 H26 0.91(2) . ?
C46 C47 1.390(3) . ?
C46 C49 1.511(3) . ?
C47 C48 1.381(3) . ?
C47 H24 0.95(3) . ?
C48 H16 0.96(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O19 C50 1.424(3) . ?
O19 H70 0.81(3) . ?
O20 C52 1.419(3) . ?
O20 H29 0.85(3) . ?
C50 C51 1.485(3) . ?
C50 H22 1.06(2) . ?
C50 H71 0.95(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.489(4) . ?
C52 H33 0.92(2) . ?
C52 H60 1.01(3) . ?
C53 H50 0.94(3) . ?
C53 H61 1.03(3) . ?
C53 H62 1.00(3) . ?
