#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339385.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_4339385
loop_
_publ_author_name
'Reisner, Erwin'
'Abikoff, Tanya C.'
'Lippard, Stephen J.'
_publ_section_title
;
 Influence of steric hindrance on the core geometry and sulfoxidation
 chemistry of carboxylate-rich diiron(II) complexes.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10229
_journal_page_last               10240
_journal_paper_doi               10.1021/ic7014176
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C94 H78 Fe2 N2 O8'
_chemical_formula_sum            'C94 H78 Fe2 N2 O8'
_chemical_formula_weight         1475.32
_chemical_name_common            '[Fe2(Ph,Xyl)4(py)2]'
_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                93.286(5)
_cell_angle_beta                 95.981(5)
_cell_angle_gamma                111.166(4)
_cell_formula_units_Z            2
_cell_length_a                   11.707(3)
_cell_length_b                   14.289(4)
_cell_length_c                   24.133(6)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.36
_cell_volume                     3724.5(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52378
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         13125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+1.7261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                9057
_reflns_number_total             13125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014176-file003.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3724.6(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339385
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
Fe1 Fe 0.63790(5) 0.98722(4) 0.50453(2) 0.01762(14) Uani 1 1 d .
Fe2 Fe 0.64080(5) 0.50062(4) 0.02152(2) 0.01589(13) Uani 1 1 d .
N1 N 0.7233(3) 0.9695(2) 0.43386(12) 0.0247(8) Uani 1 1 d .
N1B N 0.7574(3) 0.4669(2) -0.03110(12) 0.0221(7) Uani 1 1 d .
O1B O 0.5226(2) 0.35860(17) 0.01565(10) 0.0192(6) Uani 1 1 d .
O1 O 0.5067(2) 0.84926(17) 0.49217(10) 0.0212(6) Uani 1 1 d .
O2 O 0.3272(2) 0.86698(17) 0.50014(9) 0.0194(6) Uani 1 1 d .
O2B O 0.3331(2) 0.36305(17) 0.00082(9) 0.0180(6) Uani 1 1 d .
O3 O 0.7794(2) 0.97962(19) 0.56066(10) 0.0256(6) Uani 1 1 d .
O3B O 0.7602(2) 0.51251(18) 0.09294(10) 0.0211(6) Uani 1 1 d .
O4B O 0.5849(2) 0.52493(18) 0.10841(9) 0.0203(6) Uani 1 1 d .
O4 O 0.6227(2) 0.99380(18) 0.59809(10) 0.0222(6) Uani 1 1 d .
C1B C 0.7818(4) 0.3840(3) -0.0237(2) 0.0406(12) Uani 1 1 d .
H1BA H 0.7300 0.3349 -0.0030 0.049 Uiso 1 1 calc R
C1 C 0.7140(4) 0.8773(3) 0.41459(18) 0.0417(12) Uani 1 1 d .
H1A H 0.6525 0.8209 0.4266 0.050 Uiso 1 1 calc R
C2B C 0.8774(4) 0.3656(3) -0.0441(2) 0.0475(13) Uani 1 1 d .
H2BB H 0.8920 0.3058 -0.0372 0.057 Uiso 1 1 calc R
C2 C 0.7887(4) 0.8599(4) 0.3783(2) 0.0526(14) Uani 1 1 d .
H2A H 0.7800 0.7929 0.3662 0.063 Uiso 1 1 calc R
C3B C 0.9515(4) 0.4351(4) -0.07479(18) 0.0394(12) Uani 1 1 d .
H3BA H 1.0182 0.4243 -0.0897 0.047 Uiso 1 1 calc R
C3 C 0.8765(5) 0.9411(4) 0.35989(18) 0.0491(13) Uani 1 1 d .
H3A H 0.9283 0.9312 0.3342 0.059 Uiso 1 1 calc R
C4B C 0.9278(4) 0.5193(4) -0.08337(18) 0.0467(13) Uani 1 1 d .
H4BA H 0.9775 0.5684 -0.1046 0.056 Uiso 1 1 calc R
C4 C 0.8876(5) 1.0355(4) 0.3790(2) 0.0529(14) Uani 1 1 d .
H4A H 0.9483 1.0929 0.3674 0.063 Uiso 1 1 calc R
C5 C 0.8084(4) 1.0470(4) 0.41593(18) 0.0437(12) Uani 1 1 d .
H5A H 0.8159 1.1133 0.4288 0.052 Uiso 1 1 calc R
C5B C 0.8304(4) 0.5333(3) -0.06094(16) 0.0344(11) Uani 1 1 d .
H5BA H 0.8150 0.5930 -0.0671 0.041 Uiso 1 1 calc R
C101 C 0.3926(3) 0.8146(3) 0.49454(13) 0.0179(8) Uani 1 1 d .
C102 C 0.3284(3) 0.7015(3) 0.48974(14) 0.0190(8) Uani 1 1 d .
C103 C 0.2621(3) 0.6555(3) 0.53250(15) 0.0225(9) Uani 1 1 d .
C104 C 0.2041(3) 0.5505(3) 0.52627(16) 0.0245(9) Uani 1 1 d .
H10B H 0.1604 0.5181 0.5552 0.029 Uiso 1 1 calc R
C105 C 0.2084(4) 0.4927(3) 0.47959(16) 0.0285(10) Uani 1 1 d .
H10C H 0.1683 0.4214 0.4763 0.034 Uiso 1 1 calc R
C106 C 0.2716(3) 0.5393(3) 0.43774(16) 0.0260(9) Uani 1 1 d .
H10D H 0.2731 0.4994 0.4052 0.031 Uiso 1 1 calc R
C107 C 0.3334(3) 0.6433(3) 0.44167(15) 0.0196(8) Uani 1 1 d .
C108 C 0.2514(4) 0.7100(3) 0.58498(15) 0.0227(9) Uani 1 1 d .
C109 C 0.1370(4) 0.6804(3) 0.60514(16) 0.0291(10) Uani 1 1 d .
H10E H 0.0670 0.6297 0.5837 0.035 Uiso 1 1 calc R
C110 C 0.1242(4) 0.7235(3) 0.65560(17) 0.0315(10) Uani 1 1 d .
C111 C 0.2259(4) 0.7975(3) 0.68575(16) 0.0326(11) Uani 1 1 d .
H11G H 0.2174 0.8267 0.7207 0.039 Uiso 1 1 calc R
C112 C 0.3409(4) 0.8310(3) 0.66690(16) 0.0293(10) Uani 1 1 d .
C113 C 0.3522(4) 0.7854(3) 0.61598(15) 0.0230(9) Uani 1 1 d .
H11B H 0.4301 0.8065 0.6025 0.028 Uiso 1 1 calc R
C114 C 0.3938(3) 0.6868(3) 0.39291(15) 0.0208(8) Uani 1 1 d .
C115 C 0.4584(4) 0.6379(3) 0.36525(16) 0.0271(9) Uani 1 1 d .
H11E H 0.4692 0.5808 0.3798 0.033 Uiso 1 1 calc R
C116 C 0.5067(4) 0.6710(3) 0.31714(16) 0.0324(10) Uani 1 1 d .
H11D H 0.5510 0.6370 0.2989 0.039 Uiso 1 1 calc R
C117 C 0.4908(4) 0.7537(3) 0.29544(16) 0.0323(10) Uani 1 1 d .
H11F H 0.5223 0.7758 0.2618 0.039 Uiso 1 1 calc R
C118 C 0.4291(3) 0.8035(3) 0.32299(15) 0.0271(9) Uani 1 1 d .
H11C H 0.4202 0.8615 0.3088 0.032 Uiso 1 1 calc R
C119 C 0.3801(3) 0.7702(3) 0.37100(15) 0.0217(9) Uani 1 1 d .
H11A H 0.3365 0.8048 0.3892 0.026 Uiso 1 1 calc R
C120 C 0.4496(4) 0.9154(3) 0.69885(17) 0.0411(12) Uani 1 1 d .
H12A H 0.4282 0.9335 0.7351 0.062 Uiso 1 1 calc R
H12B H 0.4716 0.9742 0.6774 0.062 Uiso 1 1 calc R
H12C H 0.5200 0.8938 0.7049 0.062 Uiso 1 1 calc R
C121 C -0.0014(4) 0.6897(4) 0.6762(2) 0.0491(13) Uani 1 1 d .
H12D H -0.0085 0.6359 0.7006 0.074 Uiso 1 1 calc R
H12E H -0.0666 0.6644 0.6440 0.074 Uiso 1 1 calc R
H12F H -0.0101 0.7469 0.6972 0.074 Uiso 1 1 calc R
C201 C 0.7241(4) 0.9824(3) 0.60314(15) 0.0205(8) Uani 1 1 d .
C202 C 0.7831(3) 0.9707(3) 0.65924(15) 0.0220(9) Uani 1 1 d .
C203 C 0.7632(3) 0.8726(3) 0.67433(15) 0.0246(9) Uani 1 1 d .
C204 C 0.8103(4) 0.8626(3) 0.72801(16) 0.0315(10) Uani 1 1 d .
H20A H 0.7971 0.7970 0.7388 0.038 Uiso 1 1 calc R
C205 C 0.8754(4) 0.9453(3) 0.76593(17) 0.0352(11) Uani 1 1 d .
H20D H 0.9057 0.9363 0.8025 0.042 Uiso 1 1 calc R
C206 C 0.8968(4) 1.0415(3) 0.75078(16) 0.0282(9) Uani 1 1 d .
H20B H 0.9433 1.0984 0.7768 0.034 Uiso 1 1 calc R
C207 C 0.8502(3) 1.0553(3) 0.69739(15) 0.0238(9) Uani 1 1 d .
C208 C 0.6883(4) 0.7805(3) 0.63596(16) 0.0255(9) Uani 1 1 d .
C209 C 0.5915(4) 0.7058(3) 0.65507(19) 0.0371(11) Uani 1 1 d .
H20C H 0.5764 0.7135 0.6927 0.044 Uiso 1 1 calc R
C210 C 0.5166(4) 0.6205(3) 0.6205(2) 0.0455(12) Uani 1 1 d .
H21G H 0.4501 0.5707 0.6342 0.055 Uiso 1 1 calc R
C211 C 0.5383(4) 0.6077(3) 0.5666(2) 0.0455(13) Uani 1 1 d .
H21E H 0.4861 0.5496 0.5426 0.055 Uiso 1 1 calc R
C212 C 0.6357(5) 0.6790(3) 0.54712(18) 0.0457(13) Uani 1 1 d .
H21F H 0.6517 0.6695 0.5099 0.055 Uiso 1 1 calc R
C213 C 0.7103(4) 0.7647(3) 0.58156(16) 0.0334(10) Uani 1 1 d .
H21D H 0.7776 0.8134 0.5677 0.040 Uiso 1 1 calc R
C214 C 0.8775(3) 1.1604(3) 0.68285(15) 0.0223(9) Uani 1 1 d .
C215 C 0.8712(4) 1.2341(3) 0.72146(17) 0.0296(10) Uani 1 1 d .
H21B H 0.8500 1.2170 0.7575 0.036 Uiso 1 1 calc R
C216 C 0.8954(4) 1.3321(3) 0.70827(18) 0.0353(10) Uani 1 1 d .
C217 C 0.9268(4) 1.3559(3) 0.65562(18) 0.0331(10) Uani 1 1 d .
H21C H 0.9412 1.4224 0.6460 0.040 Uiso 1 1 calc R
C218 C 0.9375(3) 1.2860(3) 0.61686(17) 0.0306(10) Uani 1 1 d .
C219 C 0.9135(3) 1.1892(3) 0.63092(16) 0.0265(9) Uani 1 1 d .
H21A H 0.9216 1.1407 0.6046 0.032 Uiso 1 1 calc R
C220 C 0.8868(5) 1.4105(4) 0.7500(2) 0.0569(14) Uani 1 1 d .
H22D H 0.8826 1.3856 0.7870 0.085 Uiso 1 1 calc R
H22E H 0.8122 1.4245 0.7386 0.085 Uiso 1 1 calc R
H22F H 0.9598 1.4725 0.7517 0.085 Uiso 1 1 calc R
C221 C 0.9769(4) 1.3121(3) 0.56042(17) 0.0401(11) Uani 1 1 d .
H22A H 0.9661 1.3749 0.5519 0.060 Uiso 1 1 calc R
H22B H 0.9261 1.2575 0.5317 0.060 Uiso 1 1 calc R
H22C H 1.0640 1.3209 0.5610 0.060 Uiso 1 1 calc R
C301 C 0.4065(3) 0.3172(3) 0.00925(14) 0.0181(8) Uani 1 1 d .
C302 C 0.3509(3) 0.2054(3) 0.01132(14) 0.0194(8) Uani 1 1 d .
C303 C 0.2667(3) 0.1655(3) 0.04893(15) 0.0218(9) Uani 1 1 d .
C304 C 0.2151(3) 0.0600(3) 0.04902(16) 0.0264(9) Uani 1 1 d .
H30B H 0.1602 0.0315 0.0751 0.032 Uiso 1 1 calc R
C305 C 0.2432(4) -0.0018(3) 0.01199(16) 0.0288(10) Uani 1 1 d .
H30C H 0.2055 -0.0729 0.0118 0.035 Uiso 1 1 calc R
C306 C 0.3250(4) 0.0375(3) -0.02483(16) 0.0254(9) Uani 1 1 d .
H30D H 0.3433 -0.0068 -0.0502 0.030 Uiso 1 1 calc R
C307 C 0.3823(3) 0.1417(3) -0.02583(15) 0.0195(8) Uani 1 1 d .
C308 C 0.2318(4) 0.2261(3) 0.09134(15) 0.0228(9) Uani 1 1 d .
C309 C 0.1079(4) 0.1976(3) 0.09994(16) 0.0273(9) Uani 1 1 d .
H30E H 0.0467 0.1433 0.0763 0.033 Uiso 1 1 calc R
C310 C 0.0729(4) 0.2465(3) 0.14194(17) 0.0299(10) Uani 1 1 d .
C311 C 0.1625(4) 0.3261(3) 0.17534(16) 0.0302(10) Uani 1 1 d .
H31E H 0.1386 0.3596 0.2045 0.036 Uiso 1 1 calc R
C312 C 0.2861(4) 0.3589(3) 0.16786(15) 0.0244(9) Uani 1 1 d .
C313 C 0.3197(4) 0.3076(3) 0.12524(15) 0.0233(9) Uani 1 1 d .
H31B H 0.4039 0.3287 0.1194 0.028 Uiso 1 1 calc R
C314 C 0.4685(3) 0.1788(3) -0.06726(15) 0.0206(8) Uani 1 1 d .
C315 C 0.5552(4) 0.1346(3) -0.07492(16) 0.0277(9) Uani 1 1 d .
H31D H 0.5614 0.0849 -0.0516 0.033 Uiso 1 1 calc R
C316 C 0.6317(4) 0.1617(3) -0.11556(17) 0.0345(10) Uani 1 1 d .
H31F H 0.6893 0.1301 -0.1205 0.041 Uiso 1 1 calc R
C317 C 0.6246(4) 0.2351(3) -0.14930(17) 0.0355(11) Uani 1 1 d .
H31G H 0.6766 0.2534 -0.1778 0.043 Uiso 1 1 calc R
C318 C 0.5418(4) 0.2819(3) -0.14145(16) 0.0326(10) Uani 1 1 d .
H31A H 0.5386 0.3339 -0.1637 0.039 Uiso 1 1 calc R
C319 C 0.4639(3) 0.2529(3) -0.10133(15) 0.0224(9) Uani 1 1 d .
H31C H 0.4059 0.2842 -0.0968 0.027 Uiso 1 1 calc R
C320 C -0.0611(4) 0.2122(4) 0.1515(2) 0.0537(14) Uani 1 1 d .
H32D H -0.0739 0.1704 0.1828 0.081 Uiso 1 1 calc R
H32E H -0.1140 0.1727 0.1176 0.081 Uiso 1 1 calc R
H32F H -0.0823 0.2713 0.1604 0.081 Uiso 1 1 calc R
C321 C 0.3808(4) 0.4456(3) 0.20482(17) 0.0381(11) Uani 1 1 d .
H32A H 0.3417 0.4906 0.2190 0.057 Uiso 1 1 calc R
H32B H 0.4463 0.4829 0.1833 0.057 Uiso 1 1 calc R
H32C H 0.4165 0.4202 0.2364 0.057 Uiso 1 1 calc R
C401 C 0.6872(4) 0.5213(3) 0.12647(15) 0.0201(8) Uani 1 1 d .
C402 C 0.7249(3) 0.5258(3) 0.18815(15) 0.0199(8) Uani 1 1 d .
C403 C 0.7752(3) 0.6194(3) 0.22028(15) 0.0210(8) Uani 1 1 d .
C404 C 0.7996(3) 0.6222(3) 0.27842(14) 0.0239(9) Uani 1 1 d .
H40C H 0.8345 0.6854 0.3007 0.029 Uiso 1 1 calc R
C405 C 0.7738(4) 0.5346(3) 0.30372(16) 0.0297(10) Uani 1 1 d .
H40D H 0.7890 0.5377 0.3434 0.036 Uiso 1 1 calc R
C406 C 0.7259(4) 0.4417(3) 0.27203(16) 0.0274(9) Uani 1 1 d .
H40B H 0.7094 0.3817 0.2901 0.033 Uiso 1 1 calc R
C407 C 0.7016(3) 0.4354(3) 0.21398(15) 0.0228(9) Uani 1 1 d .
C408 C 0.8032(3) 0.7158(3) 0.19376(14) 0.0194(8) Uani 1 1 d .
C409 C 0.7658(3) 0.7909(3) 0.21535(16) 0.0249(9) Uani 1 1 d .
H40A H 0.7251 0.7812 0.2478 0.030 Uiso 1 1 calc R
C410 C 0.7866(3) 0.8795(3) 0.19055(16) 0.0249(9) Uani 1 1 d .
C411 C 0.8454(3) 0.8921(3) 0.14316(15) 0.0257(9) Uani 1 1 d .
H41B H 0.8581 0.9519 0.1253 0.031 Uiso 1 1 calc R
C412 C 0.8863(3) 0.8203(3) 0.12112(15) 0.0229(9) Uani 1 1 d .
C413 C 0.8649(3) 0.7331(3) 0.14725(15) 0.0210(8) Uani 1 1 d .
H41A H 0.8934 0.6835 0.1328 0.025 Uiso 1 1 calc R
C414 C 0.6467(4) 0.3340(3) 0.18161(16) 0.0271(9) Uani 1 1 d .
C415 C 0.5462(4) 0.2599(3) 0.19885(17) 0.0326(10) Uani 1 1 d .
H41D H 0.5151 0.2748 0.2317 0.039 Uiso 1 1 calc R
C416 C 0.4901(4) 0.1653(3) 0.16974(18) 0.0398(11) Uani 1 1 d .
H41E H 0.4213 0.1161 0.1824 0.048 Uiso 1 1 calc R
C417 C 0.5346(5) 0.1432(3) 0.1225(2) 0.0453(13) Uani 1 1 d .
H41G H 0.4957 0.0786 0.1018 0.054 Uiso 1 1 calc R
C418 C 0.6341(5) 0.2130(3) 0.10495(18) 0.0422(12) Uani 1 1 d .
H41F H 0.6653 0.1968 0.0724 0.051 Uiso 1 1 calc R
C419 C 0.6908(4) 0.3085(3) 0.13453(17) 0.0335(10) Uani 1 1 d .
H41C H 0.7607 0.3566 0.1221 0.040 Uiso 1 1 calc R
C420 C 0.7396(4) 0.9570(3) 0.21306(19) 0.0458(12) Uani 1 1 d .
H42D H 0.8052 1.0240 0.2163 0.069 Uiso 1 1 calc R
H42E H 0.7149 0.9416 0.2501 0.069 Uiso 1 1 calc R
H42F H 0.6683 0.9559 0.1875 0.069 Uiso 1 1 calc R
C421 C 0.9509(4) 0.8334(3) 0.06970(16) 0.0334(10) Uani 1 1 d .
H42A H 1.0365 0.8389 0.0799 0.050 Uiso 1 1 calc R
H42B H 0.9503 0.8948 0.0538 0.050 Uiso 1 1 calc R
H42C H 0.9080 0.7749 0.0420 0.050 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
O2 Fe1 O1 144.77(11) 2_676 .
O2 Fe1 O3 106.02(10) 2_676 .
O1 Fe1 O3 106.85(10) . .
O2 Fe1 N1 94.87(11) 2_676 .
O1 Fe1 N1 95.38(11) . .
O3 Fe1 N1 93.59(11) . .
O2 Fe1 O4 94.79(9) 2_676 .
O1 Fe1 O4 90.59(9) . .
O3 Fe1 O4 60.35(9) . .
N1 Fe1 O4 153.84(11) . .
O2 Fe1 C201 103.06(11) 2_676 .
O1 Fe1 C201 98.79(11) . .
O3 Fe1 C201 30.56(10) . .
N1 Fe1 C201 124.03(12) . .
O4 Fe1 C201 29.83(10) . .
O2B Fe2 O1B 145.14(10) 2_665 .
O2B Fe2 O3B 109.16(10) 2_665 .
O1B Fe2 O3B 103.31(10) . .
O2B Fe2 N1B 96.86(11) 2_665 .
O1B Fe2 N1B 93.92(11) . .
O3B Fe2 N1B 92.68(10) . .
O2B Fe2 O4B 97.04(9) 2_665 .
O1B Fe2 O4B 88.28(9) . .
O3B Fe2 O4B 59.93(9) . .
N1B Fe2 O4B 152.15(10) . .
C5 N1 C1 117.2(4) . .
C5 N1 Fe1 121.7(3) . .
C1 N1 Fe1 119.3(3) . .
C5B N1B C1B 116.6(3) . .
C5B N1B Fe2 123.9(3) . .
C1B N1B Fe2 117.4(3) . .
C301 O1B Fe2 134.2(2) . .
C101 O1 Fe1 134.4(2) . .
C101 O2 Fe1 131.9(2) . 2_676
C301 O2B Fe2 131.6(2) . 2_665
C201 O3 Fe1 93.9(2) . .
C401 O3B Fe2 95.0(2) . .
C401 O4B Fe2 84.3(2) . .
C201 O4 Fe1 84.8(2) . .
N1B C1B C2B 123.6(4) . .
N1B C1B H1BA 118.2 . .
C2B C1B H1BA 118.2 . .
N1 C1 C2 123.3(4) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C1B C2B C3B 118.7(4) . .
C1B C2B H2BB 120.6 . .
C3B C2B H2BB 120.6 . .
C1 C2 C3 118.8(5) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4B C3B C2B 118.7(4) . .
C4B C3B H3BA 120.6 . .
C2B C3B H3BA 120.6 . .
C4 C3 C2 118.9(4) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3B C4B C5B 119.4(4) . .
C3B C4B H4BA 120.3 . .
C5B C4B H4BA 120.3 . .
C3 C4 C5 118.9(5) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
N1 C5 C4 122.9(4) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
N1B C5B C4B 122.9(4) . .
N1B C5B H5BA 118.5 . .
C4B C5B H5BA 118.5 . .
O1 C101 O2 125.1(3) . .
O1 C101 C102 117.5(3) . .
O2 C101 C102 117.4(3) . .
C103 C102 C107 120.7(3) . .
C103 C102 C101 120.0(3) . .
C107 C102 C101 119.4(3) . .
C104 C103 C102 118.0(3) . .
C104 C103 C108 117.1(3) . .
C102 C103 C108 124.9(3) . .
C105 C104 C103 122.0(3) . .
C105 C104 H10B 119.0 . .
C103 C104 H10B 119.0 . .
C106 C105 C104 119.1(4) . .
C106 C105 H10C 120.4 . .
C104 C105 H10C 120.4 . .
C105 C106 C107 121.9(4) . .
C105 C106 H10D 119.0 . .
C107 C106 H10D 119.0 . .
C106 C107 C102 118.3(3) . .
C106 C107 C114 117.7(3) . .
C102 C107 C114 123.9(3) . .
C113 C108 C109 118.9(3) . .
C113 C108 C103 122.2(3) . .
C109 C108 C103 118.8(3) . .
C110 C109 C108 121.1(4) . .
C110 C109 H10E 119.5 . .
C108 C109 H10E 119.5 . .
C111 C110 C109 118.8(4) . .
C111 C110 C121 121.5(4) . .
C109 C110 C121 119.7(4) . .
C110 C111 C112 122.3(4) . .
C110 C111 H11G 118.9 . .
C112 C111 H11G 118.9 . .
C111 C112 C113 118.0(4) . .
C111 C112 C120 121.7(4) . .
C113 C112 C120 120.3(4) . .
C108 C113 C112 120.9(4) . .
C108 C113 H11B 119.6 . .
C112 C113 H11B 119.6 . .
C119 C114 C115 118.2(3) . .
C119 C114 C107 122.3(3) . .
C115 C114 C107 119.3(3) . .
C116 C115 C114 121.0(4) . .
C116 C115 H11E 119.5 . .
C114 C115 H11E 119.5 . .
C115 C116 C117 120.0(4) . .
C115 C116 H11D 120.0 . .
C117 C116 H11D 120.0 . .
C118 C117 C116 119.4(4) . .
C118 C117 H11F 120.3 . .
C116 C117 H11F 120.3 . .
C117 C118 C119 120.7(4) . .
C117 C118 H11C 119.6 . .
C119 C118 H11C 119.6 . .
C118 C119 C114 120.6(4) . .
C118 C119 H11A 119.7 . .
C114 C119 H11A 119.7 . .
C112 C120 H12A 109.5 . .
C112 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C112 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C110 C121 H12D 109.5 . .
C110 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C110 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
O4 C201 O3 120.7(3) . .
O4 C201 C202 120.9(3) . .
O3 C201 C202 118.4(3) . .
O4 C201 Fe1 65.36(19) . .
O3 C201 Fe1 55.51(18) . .
C202 C201 Fe1 172.7(3) . .
C207 C202 C203 120.4(3) . .
C207 C202 C201 120.6(3) . .
C203 C202 C201 118.8(3) . .
C204 C203 C202 118.3(4) . .
C204 C203 C208 119.4(3) . .
C202 C203 C208 122.3(3) . .
C205 C204 C203 121.7(4) . .
C205 C204 H20A 119.2 . .
C203 C204 H20A 119.2 . .
C204 C205 C206 120.0(4) . .
C204 C205 H20D 120.0 . .
C206 C205 H20D 120.0 . .
C205 C206 C207 120.3(4) . .
C205 C206 H20B 119.8 . .
C207 C206 H20B 119.8 . .
C206 C207 C202 119.2(3) . .
C206 C207 C214 118.2(3) . .
C202 C207 C214 122.5(3) . .
C213 C208 C209 117.6(4) . .
C213 C208 C203 123.3(4) . .
C209 C208 C203 119.1(4) . .
C210 C209 C208 121.3(4) . .
C210 C209 H20C 119.3 . .
C208 C209 H20C 119.3 . .
C211 C210 C209 120.0(5) . .
C211 C210 H21G 120.0 . .
C209 C210 H21G 120.0 . .
C210 C211 C212 119.9(4) . .
C210 C211 H21E 120.1 . .
C212 C211 H21E 120.1 . .
C211 C212 C213 120.2(4) . .
C211 C212 H21F 119.9 . .
C213 C212 H21F 119.9 . .
C212 C213 C208 120.9(4) . .
C212 C213 H21D 119.5 . .
C208 C213 H21D 119.5 . .
C215 C214 C219 117.9(4) . .
C215 C214 C207 120.6(3) . .
C219 C214 C207 121.5(3) . .
C216 C215 C214 121.2(4) . .
C216 C215 H21B 119.4 . .
C214 C215 H21B 119.4 . .
C217 C216 C215 118.7(4) . .
C217 C216 C220 120.7(4) . .
C215 C216 C220 120.7(4) . .
C218 C217 C216 121.9(4) . .
C218 C217 H21C 119.1 . .
C216 C217 H21C 119.1 . .
C217 C218 C219 118.4(4) . .
C217 C218 C221 122.4(4) . .
C219 C218 C221 119.1(4) . .
C218 C219 C214 121.9(4) . .
C218 C219 H21A 119.1 . .
C214 C219 H21A 119.1 . .
C216 C220 H22D 109.5 . .
C216 C220 H22E 109.5 . .
H22D C220 H22E 109.5 . .
C216 C220 H22F 109.5 . .
H22D C220 H22F 109.5 . .
H22E C220 H22F 109.5 . .
C218 C221 H22A 109.5 . .
C218 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C218 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
O1B C301 O2B 124.7(3) . .
O1B C301 C302 117.9(3) . .
O2B C301 C302 117.4(3) . .
C303 C302 C307 120.9(3) . .
C303 C302 C301 119.9(3) . .
C307 C302 C301 119.1(3) . .
C302 C303 C304 118.2(3) . .
C302 C303 C308 125.1(3) . .
C304 C303 C308 116.6(3) . .
C305 C304 C303 120.8(4) . .
C305 C304 H30B 119.6 . .
C303 C304 H30B 119.6 . .
C306 C305 C304 120.8(4) . .
C306 C305 H30C 119.6 . .
C304 C305 H30C 119.6 . .
C305 C306 C307 121.2(4) . .
C305 C306 H30D 119.4 . .
C307 C306 H30D 119.4 . .
C306 C307 C302 118.1(3) . .
C306 C307 C314 118.3(3) . .
C302 C307 C314 123.6(3) . .
C313 C308 C309 118.6(3) . .
C313 C308 C303 121.9(3) . .
C309 C308 C303 119.5(3) . .
C310 C309 C308 121.3(4) . .
C310 C309 H30E 119.3 . .
C308 C309 H30E 119.3 . .
C309 C310 C311 118.7(4) . .
C309 C310 C320 120.4(4) . .
C311 C310 C320 120.9(4) . .
C310 C311 C312 122.4(4) . .
C310 C311 H31E 118.8 . .
C312 C311 H31E 118.8 . .
C311 C312 C313 118.0(4) . .
C311 C312 C321 120.9(4) . .
C313 C312 C321 121.1(4) . .
C308 C313 C312 121.1(4) . .
C308 C313 H31B 119.5 . .
C312 C313 H31B 119.5 . .
C319 C314 C315 117.7(3) . .
C319 C314 C307 123.1(3) . .
C315 C314 C307 119.1(3) . .
C316 C315 C314 121.3(4) . .
C316 C315 H31D 119.3 . .
C314 C315 H31D 119.3 . .
C315 C316 C317 119.8(4) . .
C315 C316 H31F 120.1 . .
C317 C316 H31F 120.1 . .
C318 C317 C316 119.8(4) . .
C318 C317 H31G 120.1 . .
C316 C317 H31G 120.1 . .
C319 C318 C317 119.9(4) . .
C319 C318 H31A 120.1 . .
C317 C318 H31A 120.1 . .
C318 C319 C314 121.4(4) . .
C318 C319 H31C 119.3 . .
C314 C319 H31C 119.3 . .
C310 C320 H32D 109.5 . .
C310 C320 H32E 109.5 . .
H32D C320 H32E 109.5 . .
C310 C320 H32F 109.5 . .
H32D C320 H32F 109.5 . .
H32E C320 H32F 109.5 . .
C312 C321 H32A 109.5 . .
C312 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C312 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
O4B C401 O3B 120.7(3) . .
O4B C401 C402 120.5(3) . .
O3B C401 C402 118.8(3) . .
C403 C402 C407 120.5(3) . .
C403 C402 C401 119.4(3) . .
C407 C402 C401 119.9(3) . .
C404 C403 C402 118.9(3) . .
C404 C403 C408 119.7(3) . .
C402 C403 C408 121.4(3) . .
C405 C404 C403 120.7(4) . .
C405 C404 H40C 119.7 . .
C403 C404 H40C 119.7 . .
C404 C405 C406 120.7(4) . .
C404 C405 H40D 119.7 . .
C406 C405 H40D 119.7 . .
C405 C406 C407 120.6(4) . .
C405 C406 H40B 119.7 . .
C407 C406 H40B 119.7 . .
C406 C407 C402 118.6(3) . .
C406 C407 C414 118.9(3) . .
C402 C407 C414 122.5(3) . .
C413 C408 C409 118.0(3) . .
C413 C408 C403 121.9(3) . .
C409 C408 C403 120.1(3) . .
C410 C409 C408 121.4(3) . .
C410 C409 H40A 119.3 . .
C408 C409 H40A 119.3 . .
C411 C410 C409 118.4(3) . .
C411 C410 C420 121.2(4) . .
C409 C410 C420 120.3(4) . .
C412 C411 C410 121.9(4) . .
C412 C411 H41B 119.0 . .
C410 C411 H41B 119.0 . .
C413 C412 C411 118.1(3) . .
C413 C412 C421 119.5(3) . .
C411 C412 C421 122.4(3) . .
C412 C413 C408 122.1(3) . .
C412 C413 H41A 119.0 . .
C408 C413 H41A 119.0 . .
C419 C414 C415 117.1(4) . .
C419 C414 C407 123.2(4) . .
C415 C414 C407 119.7(4) . .
C416 C415 C414 122.1(4) . .
C416 C415 H41D 119.0 . .
C414 C415 H41D 119.0 . .
C417 C416 C415 119.3(4) . .
C417 C416 H41E 120.3 . .
C415 C416 H41E 120.3 . .
C418 C417 C416 120.3(4) . .
C418 C417 H41G 119.9 . .
C416 C417 H41G 119.9 . .
C417 C418 C419 120.2(4) . .
C417 C418 H41F 119.9 . .
C419 C418 H41F 119.9 . .
C414 C419 C418 120.9(4) . .
C414 C419 H41C 119.5 . .
C418 C419 H41C 119.5 . .
C410 C420 H42D 109.5 . .
C410 C420 H42E 109.5 . .
H42D C420 H42E 109.5 . .
C410 C420 H42F 109.5 . .
H42D C420 H42F 109.5 . .
H42E C420 H42F 109.5 . .
C412 C421 H42A 109.5 . .
C412 C421 H42B 109.5 . .
H42A C421 H42B 109.5 . .
C412 C421 H42C 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.985(2) 2_676
Fe1 O1 1.996(2) .
Fe1 O3 2.066(3) .
Fe1 N1 2.112(3) .
Fe1 O4 2.283(2) .
Fe1 C201 2.501(4) .
Fe2 O2B 1.976(2) 2_665
Fe2 O1B 1.988(2) .
Fe2 O3B 2.061(2) .
Fe2 N1B 2.115(3) .
Fe2 O4B 2.305(2) .
N1 C5 1.324(5) .
N1 C1 1.333(5) .
N1B C5B 1.330(5) .
N1B C1B 1.332(5) .
O1B C301 1.259(4) .
O1 C101 1.255(4) .
O2 C101 1.260(4) .
O2 Fe1 1.985(2) 2_676
O2B C301 1.263(4) .
O2B Fe2 1.976(2) 2_665
O3 C201 1.275(4) .
O3B C401 1.269(4) .
O4B C401 1.252(4) .
O4 C201 1.249(4) .
C1B C2B 1.371(6) .
C1B H1BA 0.9500 .
C1 C2 1.374(6) .
C1 H1A 0.9500 .
C2B C3B 1.372(6) .
C2B H2BB 0.9500 .
C2 C3 1.376(6) .
C2 H2A 0.9500 .
C3B C4B 1.351(6) .
C3B H3BA 0.9500 .
C3 C4 1.355(6) .
C3 H3A 0.9500 .
C4B C5B 1.384(5) .
C4B H4BA 0.9500 .
C4 C5 1.395(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C5B H5BA 0.9500 .
C101 C102 1.507(5) .
C102 C103 1.406(5) .
C102 C107 1.407(5) .
C103 C104 1.396(5) .
C103 C108 1.489(5) .
C104 C105 1.375(5) .
C104 H10B 0.9500 .
C105 C106 1.374(5) .
C105 H10C 0.9500 .
C106 C107 1.391(5) .
C106 H10D 0.9500 .
C107 C114 1.487(5) .
C108 C113 1.385(5) .
C108 C109 1.400(5) .
C109 C110 1.380(5) .
C109 H10E 0.9500 .
C110 C111 1.373(6) .
C110 C121 1.520(5) .
C111 C112 1.392(5) .
C111 H11G 0.9500 .
C112 C113 1.399(5) .
C112 C120 1.499(6) .
C113 H11B 0.9500 .
C114 C119 1.385(5) .
C114 C115 1.393(5) .
C115 C116 1.378(5) .
C115 H11E 0.9500 .
C116 C117 1.384(5) .
C116 H11D 0.9500 .
C117 C118 1.374(5) .
C117 H11F 0.9500 .
C118 C119 1.379(5) .
C118 H11C 0.9500 .
C119 H11A 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C201 C202 1.501(5) .
C202 C207 1.401(5) .
C202 C203 1.411(5) .
C203 C204 1.390(5) .
C203 C208 1.489(5) .
C204 C205 1.376(6) .
C204 H20A 0.9500 .
C205 C206 1.384(5) .
C205 H20D 0.9500 .
C206 C207 1.399(5) .
C206 H20B 0.9500 .
C207 C214 1.489(5) .
C208 C213 1.385(5) .
C208 C209 1.389(5) .
C209 C210 1.383(6) .
C209 H20C 0.9500 .
C210 C211 1.364(6) .
C210 H21G 0.9500 .
C211 C212 1.374(6) .
C211 H21E 0.9500 .
C212 C213 1.383(6) .
C212 H21F 0.9500 .
C213 H21D 0.9500 .
C214 C215 1.393(5) .
C214 C219 1.400(5) .
C215 C216 1.387(5) .
C215 H21B 0.9500 .
C216 C217 1.386(6) .
C216 C220 1.501(6) .
C217 C218 1.378(6) .
C217 H21C 0.9500 .
C218 C219 1.378(5) .
C218 C221 1.507(5) .
C219 H21A 0.9500 .
C220 H22D 0.9800 .
C220 H22E 0.9800 .
C220 H22F 0.9800 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C301 C302 1.497(5) .
C302 C303 1.400(5) .
C302 C307 1.409(5) .
C303 C304 1.407(5) .
C303 C308 1.485(5) .
C304 C305 1.367(5) .
C304 H30B 0.9500 .
C305 C306 1.367(5) .
C305 H30C 0.9500 .
C306 C307 1.397(5) .
C306 H30D 0.9500 .
C307 C314 1.478(5) .
C308 C313 1.391(5) .
C308 C309 1.399(5) .
C309 C310 1.377(5) .
C309 H30E 0.9500 .
C310 C311 1.378(6) .
C310 C320 1.513(5) .
C311 C312 1.387(5) .
C311 H31E 0.9500 .
C312 C313 1.398(5) .
C312 C321 1.495(5) .
C313 H31B 0.9500 .
C314 C319 1.390(5) .
C314 C315 1.397(5) .
C315 C316 1.375(5) .
C315 H31D 0.9500 .
C316 C317 1.385(6) .
C316 H31F 0.9500 .
C317 C318 1.384(6) .
C317 H31G 0.9500 .
C318 C319 1.377(5) .
C318 H31A 0.9500 .
C319 H31C 0.9500 .
C320 H32D 0.9800 .
C320 H32E 0.9800 .
C320 H32F 0.9800 .
C321 H32A 0.9800 .
C321 H32B 0.9800 .
C321 H32C 0.9800 .
C401 C402 1.499(5) .
C402 C403 1.398(5) .
C402 C407 1.417(5) .
C403 C404 1.398(5) .
C403 C408 1.494(5) .
C404 C405 1.373(5) .
C404 H40C 0.9500 .
C405 C406 1.385(5) .
C405 H40D 0.9500 .
C406 C407 1.391(5) .
C406 H40B 0.9500 .
C407 C414 1.489(5) .
C408 C413 1.384(5) .
C408 C409 1.392(5) .
C409 C410 1.383(5) .
C409 H40A 0.9500 .
C410 C411 1.383(5) .
C410 C420 1.502(5) .
C411 C412 1.382(5) .
C411 H41B 0.9500 .
C412 C413 1.382(5) .
C412 C421 1.506(5) .
C413 H41A 0.9500 .
C414 C419 1.378(5) .
C414 C415 1.390(5) .
C415 C416 1.380(5) .
C415 H41D 0.9500 .
C416 C417 1.369(6) .
C416 H41E 0.9500 .
C417 C418 1.358(6) .
C417 H41G 0.9500 .
C418 C419 1.396(6) .
C418 H41F 0.9500 .
C419 H41C 0.9500 .
C420 H42D 0.9800 .
C420 H42E 0.9800 .
C420 H42F 0.9800 .
C421 H42A 0.9800 .
C421 H42B 0.9800 .
C421 H42C 0.9800 .
