#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106856.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_7106856
loop_
_publ_author_name
'Boris Burger'
'Sebastian Dechert'
'Christian Große'
'Serhiy Demeshko'
'Franc Meyer'
_publ_section_title
;
 Visualising the Carboxylate Shift at a Bioinspired Diiron(II) Site in the
 Solid State
;
_journal_name_full               Chem.Commun.
_journal_page_first              10428
_journal_paper_doi               10.1039/c1cc13756e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C31 H42 Fe2 N12 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C35 H48 Fe2 N14 O6'
_chemical_formula_weight         872.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3776(3)
_cell_length_b                   19.0030(4)
_cell_length_c                   26.5500(7)
_cell_measurement_reflns_used    96951
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      1.32
_cell_volume                     8263.0(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      248(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96951
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         17574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0411
_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)+(0.0526P)²+0.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                14817
_reflns_number_total             17574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13756e.txt
_cod_data_source_block           1at248K-bb60
_cod_database_code               7106856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.77225(3) 0.41537(2) 0.613050(16) 0.03824(11) Uani 1 1 d . . .
Fe2 Fe 0.90938(3) 0.28579(2) 0.561683(17) 0.03607(10) Uani 1 1 d . . .
Fe11 Fe 0.24942(3) 0.59883(2) 0.592242(15) 0.03842(11) Uani 1 1 d . . .
Fe12 Fe 0.43169(2) 0.68924(2) 0.562979(15) 0.03228(9) Uani 1 1 d . . .
N1 N 0.79732(14) 0.40547(13) 0.53560(8) 0.0304(5) Uani 1 1 d . A .
N2 N 0.83690(15) 0.35006(13) 0.51346(9) 0.0316(5) Uani 1 1 d . A .
N3 N 0.68556(14) 0.50892(13) 0.55923(10) 0.0349(5) Uani 1 1 d . . .
N4 N 0.76506(18) 0.51114(15) 0.65243(9) 0.0426(6) Uani 1 1 d . A .
N5 N 0.7345(2) 0.62095(17) 0.67001(12) 0.0580(8) Uani 1 1 d . A .
N6 N 0.64217(17) 0.39510(15) 0.61883(10) 0.0433(6) Uani 1 1 d . A .
N7 N 0.51347(17) 0.39362(16) 0.59423(11) 0.0493(7) Uani 1 1 d . A .
N8 N 0.95857(15) 0.34596(14) 0.40963(9) 0.0360(6) Uani 1 1 d . . .
N9 N 1.01558(17) 0.26538(14) 0.51260(11) 0.0417(6) Uani 1 1 d . A .
N10 N 1.11690(16) 0.27472(17) 0.45827(11) 0.0481(7) Uani 1 1 d . A .
N11 N 1.0736(2) 0.4728(2) 0.35819(14) 0.0703(10) Uani 1 1 d . . .
N12 N 1.0479(2) 0.38379(17) 0.30711(11) 0.0512(8) Uani 1 1 d . . .
N21 N 0.28570(15) 0.61802(14) 0.51895(9) 0.0338(6) Uani 1 1 d . . .
N22 N 0.35435(14) 0.65438(13) 0.50456(8) 0.0300(5) Uani 1 1 d . . .
N23 N 0.15322(17) 0.53469(15) 0.53233(10) 0.0414(6) Uani 1 1 d . . .
N24 N 0.13051(18) 0.62511(16) 0.61238(11) 0.0471(7) Uani 1 1 d . . .
N25 N -0.00394(18) 0.62227(18) 0.61065(13) 0.0544(8) Uani 1 1 d . . .
N26 N 0.25223(17) 0.49321(14) 0.61255(9) 0.0402(6) Uani 1 1 d . . .
N27 N 0.22930(17) 0.38039(15) 0.60006(10) 0.0441(6) Uani 1 1 d . . .
N28 N 0.48285(16) 0.64830(14) 0.40578(9) 0.0350(5) Uani 1 1 d . . .
N29 N 0.54827(15) 0.68870(15) 0.52172(10) 0.0393(6) Uani 1 1 d . . .
N30 N 0.64715(16) 0.68372(15) 0.46578(10) 0.0397(6) Uani 1 1 d . . .
N31 N 0.3470(3) 0.6518(3) 0.31082(12) 0.0855(14) Uani 1 1 d . . .
N32 N 0.4759(3) 0.66222(19) 0.28765(12) 0.0700(11) Uani 1 1 d . . .
O1A O 0.9062(2) 0.43654(17) 0.62477(12) 0.0542(10) Uiso 0.796(6) 1 d P A 1
O2A O 0.9841(2) 0.3449(2) 0.60431(13) 0.0495(9) Uiso 0.796(6) 1 d P A 1
C26A C 0.9698(2) 0.4014(2) 0.62808(14) 0.0331(9) Uiso 0.796(6) 1 d P A 1
C27A C 1.0314(4) 0.4302(4) 0.6633(3) 0.053(2) Uiso 0.796(6) 1 d P A 1
H27A H 1.0790 0.3998 0.6637 0.080 Uiso 0.796(6) 1 calc PR A 1
H27B H 1.0083 0.4327 0.6969 0.080 Uiso 0.796(6) 1 calc PR A 1
H27C H 1.0473 0.4770 0.6525 0.080 Uiso 0.796(6) 1 calc PR A 1
O1B O 0.9668(8) 0.3878(7) 0.5882(5) 0.052(4) Uiso 0.204(6) 1 d P A 2
O2B O 1.0018(10) 0.3074(9) 0.6364(6) 0.071(5) Uiso 0.204(6) 1 d P A 2
C26B C 0.9941(12) 0.3690(12) 0.6270(7) 0.043(4) Uiso 0.204(6) 1 d P A 2
C27B C 1.0464(11) 0.4223(10) 0.6583(7) 0.020(4) Uiso 0.204(6) 1 d P A 2
H27D H 1.0665 0.3994 0.6885 0.080 Uiso 0.204(6) 1 calc PR A 2
H27E H 1.0130 0.4624 0.6676 0.080 Uiso 0.204(6) 1 calc PR A 2
H27F H 1.0923 0.4382 0.6382 0.080 Uiso 0.204(6) 1 calc PR A 2
O3 O 0.81092(13) 0.30694(13) 0.61805(8) 0.0410(5) Uani 1 1 d . A .
O4 O 0.7846(2) 0.35182(16) 0.69160(9) 0.0650(8) Uani 1 1 d . A .
O5A O 0.8523(3) 0.1845(3) 0.53734(16) 0.0477(14) Uiso 0.610(10) 1 d P A 3
O6A O 0.9407(3) 0.1804(2) 0.59989(18) 0.0541(15) Uiso 0.610(10) 1 d P A 3
C30A C 0.8891(5) 0.1515(5) 0.5716(3) 0.0555(19) Uiso 0.610(10) 1 d P A 3
C31A C 0.8789(6) 0.0703(5) 0.5736(4) 0.069(3) Uiso 0.610(10) 1 d P A 3
H31A H 0.8374 0.0559 0.5497 0.080 Uiso 0.610(10) 1 calc PR A 3
H31B H 0.8625 0.0564 0.6073 0.080 Uiso 0.610(10) 1 calc PR A 3
H31C H 0.9303 0.0480 0.5652 0.080 Uiso 0.610(10) 1 calc PR A 3
O5B O 0.8255(6) 0.1578(5) 0.5188(3) 0.071(3) Uiso 0.390(10) 1 d P A 4
O6B O 0.9053(7) 0.1840(6) 0.5825(4) 0.076(3) Uiso 0.390(10) 1 d P A 4
C30B C 0.8658(7) 0.1433(6) 0.5569(4) 0.048(3) Uiso 0.390(10) 1 d P A 4
C31B C 0.8557(10) 0.0759(8) 0.5844(6) 0.069(4) Uiso 0.390(10) 1 d P A 4
H31D H 0.8248 0.0432 0.5638 0.080 Uiso 0.390(10) 1 calc PR A 4
H31E H 0.8267 0.0844 0.6157 0.080 Uiso 0.390(10) 1 calc PR A 4
H31F H 0.9090 0.0561 0.5917 0.080 Uiso 0.390(10) 1 calc PR A 4
O11 O 0.31444(12) 0.68872(12) 0.61160(7) 0.0386(5) Uani 1 1 d . . .
O12 O 0.28593(18) 0.63807(16) 0.68362(10) 0.0633(7) Uani 1 1 d . . .
O13 O 0.44297(18) 0.79142(13) 0.57882(10) 0.0584(7) Uani 1 1 d . B .
O14A O 0.3749(3) 0.8258(3) 0.51196(17) 0.0773(12) Uiso 0.737(6) 1 d P B 5
O14B O 0.4380(9) 0.8327(7) 0.5025(5) 0.0773(12) Uiso 0.263(6) 1 d P B 6
O15 O 0.44254(17) 0.58478(14) 0.59427(9) 0.0565(6) Uani 1 1 d . . .
O16 O 0.49822(17) 0.66333(16) 0.64244(11) 0.0634(8) Uani 1 1 d . . .
C1 C 0.79282(18) 0.42287(17) 0.45249(11) 0.0359(7) Uani 1 1 d . A .
H1 H 0.7815 0.4425 0.4208 0.080 Uiso 1 1 calc R . .
C2 C 0.77241(17) 0.44921(15) 0.49899(10) 0.0306(6) Uani 1 1 d . . .
C3 C 0.83426(17) 0.36021(16) 0.46296(10) 0.0314(6) Uani 1 1 d . . .
C4 C 0.73549(19) 0.51806(17) 0.51389(12) 0.0387(7) Uani 1 1 d . A .
H4A H 0.7788 0.5524 0.5205 0.080 Uiso 1 1 calc R . .
H4B H 0.7015 0.5360 0.4864 0.080 Uiso 1 1 calc R . .
C5 C 0.6770(2) 0.57250(18) 0.58988(13) 0.0457(8) Uani 1 1 d . A .
H5A H 0.6193 0.5796 0.5982 0.080 Uiso 1 1 calc R . .
H5B H 0.6955 0.6133 0.5705 0.080 Uiso 1 1 calc R . .
C6 C 0.7246(2) 0.56753(17) 0.63665(12) 0.0410(7) Uani 1 1 d . . .
C7 C 0.8026(3) 0.5301(2) 0.69680(14) 0.0663(12) Uani 1 1 d . . .
H7 H 0.8363 0.5010 0.7164 0.080 Uiso 1 1 calc R A .
C8 C 0.7830(3) 0.5974(3) 0.70759(16) 0.0768(14) Uani 1 1 d . A .
H8 H 0.7999 0.6231 0.7360 0.080 Uiso 1 1 calc R . .
C9 C 0.6998(3) 0.6916(2) 0.66520(19) 0.0737(13) Uani 1 1 d . . .
H9A H 0.7270 0.7165 0.6381 0.080 Uiso 1 1 calc R A .
H9B H 0.7074 0.7171 0.6965 0.080 Uiso 1 1 calc R . .
H9C H 0.6419 0.6880 0.6578 0.080 Uiso 1 1 calc R . .
C10 C 0.60840(19) 0.47390(18) 0.54756(12) 0.0382(7) Uani 1 1 d . A .
H10A H 0.6127 0.4502 0.5149 0.080 Uiso 1 1 calc R . .
H10B H 0.5647 0.5090 0.5453 0.080 Uiso 1 1 calc R . .
C11 C 0.58831(19) 0.42181(16) 0.58705(12) 0.0375(7) Uani 1 1 d . . .
C12 C 0.5984(3) 0.3483(2) 0.64807(15) 0.0562(10) Uani 1 1 d . . .
H12 H 0.6201 0.3217 0.6747 0.080 Uiso 1 1 calc R A .
C13 C 0.5200(3) 0.3465(2) 0.63267(16) 0.0634(11) Uani 1 1 d . A .
H13 H 0.4780 0.3182 0.6459 0.080 Uiso 1 1 calc R . .
C14 C 0.4407(2) 0.4082(2) 0.56372(17) 0.0618(10) Uani 1 1 d . . .
H14A H 0.4234 0.4564 0.5692 0.080 Uiso 1 1 calc R A .
H14B H 0.3972 0.3764 0.5734 0.080 Uiso 1 1 calc R . .
H14C H 0.4536 0.4014 0.5284 0.080 Uiso 1 1 calc R . .
C15 C 0.88132(18) 0.31396(17) 0.42753(11) 0.0358(6) Uani 1 1 d . A .
H15A H 0.8938 0.2695 0.4445 0.080 Uiso 1 1 calc R . .
H15B H 0.8469 0.3032 0.3983 0.080 Uiso 1 1 calc R . .
C16 C 1.0107(2) 0.36645(17) 0.45257(12) 0.0393(7) Uani 1 1 d . A .
H16A H 1.0541 0.3979 0.4409 0.080 Uiso 1 1 calc R . .
H16B H 0.9779 0.3919 0.4775 0.080 Uiso 1 1 calc R . .
C17 C 1.04695(18) 0.30350(18) 0.47600(12) 0.0385(7) Uani 1 1 d . . .
C18 C 1.0686(2) 0.20957(19) 0.51879(14) 0.0493(8) Uani 1 1 d . . .
H18 H 1.0622 0.1733 0.5425 0.080 Uiso 1 1 calc R A .
C19 C 1.1306(2) 0.2148(2) 0.48577(15) 0.0533(9) Uani 1 1 d . A .
H19 H 1.1747 0.1835 0.4822 0.080 Uiso 1 1 calc R . .
C20 C 1.1662(2) 0.3014(2) 0.41715(15) 0.0606(11) Uani 1 1 d . . .
H20A H 1.1327 0.3058 0.3872 0.080 Uiso 1 1 calc R A .
H20B H 1.2108 0.2690 0.4106 0.080 Uiso 1 1 calc R . .
H20C H 1.1881 0.3471 0.4262 0.080 Uiso 1 1 calc R . .
C21 C 0.9453(2) 0.40653(19) 0.37561(12) 0.0453(8) Uani 1 1 d . . .
H21A H 0.9292 0.4479 0.3953 0.080 Uiso 1 1 calc R . .
H21B H 0.9012 0.3957 0.3519 0.080 Uiso 1 1 calc R . .
C22 C 1.0215(2) 0.4220(2) 0.34740(13) 0.0503(9) Uani 1 1 d . . .
C23 C 1.1362(3) 0.4654(3) 0.3240(2) 0.0815(15) Uani 1 1 d . . .
H23 H 1.1830 0.4940 0.3229 0.080 Uiso 1 1 calc R . .
C24 C 1.1215(3) 0.4119(3) 0.29234(16) 0.0673(12) Uani 1 1 d . . .
H24 H 1.1546 0.3966 0.2656 0.080 Uiso 1 1 calc R . .
C25 C 1.0060(3) 0.3229(3) 0.28510(16) 0.0726(13) Uani 1 1 d . . .
H25A H 1.0256 0.2801 0.3009 0.080 Uiso 1 1 calc R . .
H25B H 1.0170 0.3210 0.2492 0.080 Uiso 1 1 calc R . .
H25C H 0.9477 0.3272 0.2906 0.080 Uiso 1 1 calc R . .
C28 C 0.8050(2) 0.30087(19) 0.66599(11) 0.0413(8) Uani 1 1 d . . .
C29 C 0.8220(3) 0.2307(2) 0.68940(14) 0.0607(11) Uani 1 1 d . A .
H29A H 0.8113 0.2330 0.7253 0.080 Uiso 1 1 calc R . .
H29B H 0.8786 0.2181 0.6838 0.080 Uiso 1 1 calc R . .
H29C H 0.7869 0.1954 0.6742 0.080 Uiso 1 1 calc R . .
C41 C 0.28098(18) 0.62917(17) 0.43525(11) 0.0364(6) Uani 1 1 d . . .
H41 H 0.2641 0.6258 0.4015 0.080 Uiso 1 1 calc R . .
C42 C 0.24179(19) 0.60366(16) 0.47736(10) 0.0364(6) Uani 1 1 d . . .
C43 C 0.35157(18) 0.66120(16) 0.45402(10) 0.0319(6) Uani 1 1 d . . .
C44 C 0.1586(2) 0.5721(2) 0.48351(12) 0.0456(8) Uani 1 1 d . . .
H44A H 0.1172 0.6093 0.4822 0.080 Uiso 1 1 calc R . .
H44B H 0.1479 0.5391 0.4559 0.080 Uiso 1 1 calc R . .
C45 C 0.0710(2) 0.5382(2) 0.55326(13) 0.0500(8) Uani 1 1 d . . .
H45A H 0.0572 0.4933 0.5693 0.080 Uiso 1 1 calc R . .
H45B H 0.0315 0.5468 0.5262 0.080 Uiso 1 1 calc R . .
C46 C 0.0662(2) 0.59582(19) 0.59098(12) 0.0446(7) Uani 1 1 d . . .
C47 C 0.0996(3) 0.6716(2) 0.64804(16) 0.0605(10) Uani 1 1 d . . .
H47 H 0.1312 0.6996 0.6697 0.080 Uiso 1 1 calc R . .
C48 C 0.0172(3) 0.6703(2) 0.64680(17) 0.0625(11) Uani 1 1 d . . .
H48 H -0.0185 0.6970 0.6668 0.080 Uiso 1 1 calc R . .
C49 C -0.0861(2) 0.6034(3) 0.59597(19) 0.0708(12) Uani 1 1 d . . .
H49A H -0.0970 0.6210 0.5624 0.080 Uiso 1 1 calc R . .
H49B H -0.1247 0.6239 0.6195 0.080 Uiso 1 1 calc R . .
H49C H -0.0918 0.5526 0.5962 0.080 Uiso 1 1 calc R . .
C50 C 0.1873(2) 0.4645(2) 0.53003(14) 0.0522(9) Uani 1 1 d . . .
H50A H 0.2305 0.4626 0.5045 0.080 Uiso 1 1 calc R . .
H50B H 0.1447 0.4306 0.5207 0.080 Uiso 1 1 calc R . .
C51 C 0.2217(2) 0.44599(18) 0.58106(12) 0.0398(7) Uani 1 1 d . . .
C52 C 0.2810(2) 0.4568(2) 0.65292(13) 0.0476(8) Uani 1 1 d . . .
H52 H 0.3062 0.4769 0.6813 0.080 Uiso 1 1 calc R . .
C53 C 0.2675(2) 0.3866(2) 0.64588(13) 0.0499(9) Uani 1 1 d . . .
H53 H 0.2816 0.3499 0.6680 0.080 Uiso 1 1 calc R . .
C54 C 0.2027(3) 0.3150(2) 0.57629(17) 0.0619(10) Uani 1 1 d . . .
H54A H 0.1458 0.3192 0.5665 0.080 Uiso 1 1 calc R . .
H54B H 0.2087 0.2764 0.5999 0.080 Uiso 1 1 calc R . .
H54C H 0.2358 0.3060 0.5467 0.080 Uiso 1 1 calc R . .
C55 C 0.41952(18) 0.69639(16) 0.42555(10) 0.0339(6) Uani 1 1 d . . .
H55A H 0.3958 0.7224 0.3972 0.080 Uiso 1 1 calc R . .
H55B H 0.4458 0.7307 0.4478 0.080 Uiso 1 1 calc R . .
C56 C 0.52399(18) 0.61008(16) 0.44717(11) 0.0355(7) Uani 1 1 d . . .
H56A H 0.5606 0.5743 0.4331 0.080 Uiso 1 1 calc R . .
H56B H 0.4831 0.5861 0.4679 0.080 Uiso 1 1 calc R . .
C57 C 0.57189(19) 0.65982(17) 0.47905(11) 0.0368(7) Uani 1 1 d . . .
C58 C 0.6105(2) 0.7330(2) 0.53591(13) 0.0463(8) Uani 1 1 d . . .
H58 H 0.6106 0.7613 0.5650 0.080 Uiso 1 1 calc R . .
C59 C 0.6717(2) 0.72981(18) 0.50158(14) 0.0448(8) Uani 1 1 d . . .
H59 H 0.7213 0.7546 0.5025 0.080 Uiso 1 1 calc R . .
C60 C 0.6922(2) 0.6676(2) 0.41970(13) 0.0516(9) Uani 1 1 d . . .
H60A H 0.7425 0.6946 0.4190 0.080 Uiso 1 1 calc R . .
H60B H 0.6592 0.6798 0.3907 0.080 Uiso 1 1 calc R . .
H60C H 0.7049 0.6178 0.4188 0.080 Uiso 1 1 calc R . .
C61 C 0.4500(2) 0.59872(19) 0.36806(11) 0.0439(8) Uani 1 1 d . . .
H61A H 0.4035 0.5732 0.3824 0.080 Uiso 1 1 calc R . .
H61B H 0.4921 0.5643 0.3590 0.080 Uiso 1 1 calc R . .
C62 C 0.4235(3) 0.6376(2) 0.32240(12) 0.0534(10) Uani 1 1 d . . .
C63 C 0.3512(5) 0.6905(4) 0.26734(19) 0.112(3) Uani 1 1 d . . .
H63 H 0.3057 0.7093 0.2503 0.080 Uiso 1 1 calc R . .
C64 C 0.4271(5) 0.6979(3) 0.25276(16) 0.099(2) Uani 1 1 d . . .
H64 H 0.4453 0.7225 0.2242 0.080 Uiso 1 1 calc R . .
C65 C 0.5639(4) 0.6516(4) 0.28644(18) 0.097(2) Uani 1 1 d . . .
H65A H 0.5880 0.6707 0.3169 0.080 Uiso 1 1 calc R . .
H65B H 0.5867 0.6755 0.2573 0.080 Uiso 1 1 calc R . .
H65C H 0.5757 0.6017 0.2843 0.080 Uiso 1 1 calc R . .
C66 C 0.31229(19) 0.68934(19) 0.66027(11) 0.0382(7) Uani 1 1 d . . .
C67 C 0.3396(3) 0.7552(2) 0.68570(14) 0.0546(9) Uani 1 1 d . . .
H67A H 0.3386 0.7485 0.7219 0.080 Uiso 1 1 calc R . .
H67B H 0.3032 0.7935 0.6767 0.080 Uiso 1 1 calc R . .
H67C H 0.3947 0.7665 0.6751 0.080 Uiso 1 1 calc R . .
C68 C 0.4170(3) 0.8382(2) 0.55048(14) 0.0558(9) Uani 1 1 d . . .
C69 C 0.4232(2) 0.91279(18) 0.56929(15) 0.0549(9) Uani 1 1 d . B .
H69A H 0.4093 0.9450 0.5423 0.080 Uiso 1 1 calc R . .
H69B H 0.4785 0.9219 0.5805 0.080 Uiso 1 1 calc R . .
H69C H 0.3857 0.9195 0.5972 0.080 Uiso 1 1 calc R . .
C70 C 0.4767(2) 0.6012(2) 0.63441(13) 0.0463(8) Uani 1 1 d . . .
C71 C 0.4930(3) 0.5455(2) 0.67339(14) 0.0596(10) Uani 1 1 d . . .
H71A H 0.5476 0.5515 0.6868 0.080 Uiso 1 1 calc R . .
H71B H 0.4883 0.4993 0.6580 0.080 Uiso 1 1 calc R . .
H71C H 0.4534 0.5497 0.7004 0.080 Uiso 1 1 calc R . .
N42 N 0.7357(7) 0.3163(6) 0.3241(3) 0.173(4) Uani 1 1 d . . .
C74 C 0.6775(7) 0.3449(8) 0.3395(4) 0.159(7) Uani 1 1 d . . .
C75 C 0.6130(6) 0.3894(8) 0.3588(4) 0.222(8) Uani 1 1 d . . .
H75A H 0.6267 0.4045 0.3927 0.333 Uiso 1 1 calc R . .
H75B H 0.5622 0.3632 0.3595 0.333 Uiso 1 1 calc R . .
H75C H 0.6069 0.4303 0.3373 0.333 Uiso 1 1 calc R . .
N43 N 0.7537(5) 0.4668(4) 0.8355(2) 0.137(2) Uani 1 1 d . . .
C76 C 0.7030(5) 0.4597(3) 0.8054(2) 0.100(2) Uani 1 1 d . . .
C77 C 0.6465(5) 0.4490(5) 0.7679(3) 0.134(3) Uani 1 1 d . . .
H77A H 0.6376 0.4927 0.7498 0.080 Uiso 1 1 calc R . .
H77B H 0.5955 0.4333 0.7827 0.080 Uiso 1 1 calc R . .
H77C H 0.6665 0.4135 0.7448 0.080 Uiso 1 1 calc R . .
N44 N 0.0046(5) 0.5412(5) 0.7747(3) 0.159(3) Uani 1 1 d . . .
C78 C 0.0709(4) 0.5412(4) 0.7655(2) 0.0920(17) Uani 1 1 d . . .
C79 C 0.1542(4) 0.5370(4) 0.7540(2) 0.1012(18) Uani 1 1 d . . .
H79A H 0.1742 0.4903 0.7621 0.080 Uiso 1 1 calc R . .
H79B H 0.1839 0.5717 0.7735 0.080 Uiso 1 1 calc R . .
H79C H 0.1621 0.5460 0.7183 0.080 Uiso 1 1 calc R . .
N45 N 0.6012(4) 0.8286(4) 0.7595(2) 0.144(3) Uani 1 1 d . . .
C80 C 0.5907(3) 0.8377(3) 0.7184(2) 0.0836(15) Uani 1 1 d . . .
C81 C 0.5805(4) 0.8479(3) 0.66500(19) 0.0966(18) Uani 1 1 d . . .
H81A H 0.6331 0.8441 0.6484 0.080 Uiso 1 1 calc R . .
H81B H 0.5576 0.8941 0.6588 0.080 Uiso 1 1 calc R . .
H81C H 0.5439 0.8122 0.6518 0.080 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
N4 Fe1 N1 125.03(10) . . ?
N4 Fe1 O3 144.28(10) . . ?
N1 Fe1 O3 85.27(9) . . ?
N4 Fe1 N6 93.64(11) . . ?
N1 Fe1 N6 104.16(10) . . ?
O3 Fe1 N6 96.56(10) . . ?
N4 Fe1 O1A 80.29(11) . . ?
N1 Fe1 O1A 87.76(10) . . ?
O3 Fe1 O1A 82.89(10) . . ?
N6 Fe1 O1A 168.01(11) . . ?
O2A Fe2 O6B 113.8(4) . . ?
O2A Fe2 N2 110.92(13) . . ?
O6B Fe2 N2 134.2(4) . . ?
O2A Fe2 N9 87.18(12) . . ?
O6B Fe2 N9 91.1(3) . . ?
N2 Fe2 N9 100.65(10) . . ?
O2A Fe2 O5A 153.99(15) . . ?
O6B Fe2 O5A 40.4(4) . . ?
N2 Fe2 O5A 94.98(13) . . ?
N9 Fe2 O5A 90.43(12) . . ?
O2A Fe2 O3 87.82(11) . . ?
O6B Fe2 O3 88.0(3) . . ?
N2 Fe2 O3 84.11(8) . . ?
N9 Fe2 O3 174.07(9) . . ?
O5A Fe2 O3 92.68(12) . . ?
O2A Fe2 O1B 25.1(3) . . ?
O6B Fe2 O1B 138.6(5) . . ?
N2 Fe2 O1B 85.8(4) . . ?
N9 Fe2 O1B 90.4(3) . . ?
O5A Fe2 O1B 178.7(4) . . ?
O3 Fe2 O1B 86.4(3) . . ?
O2A Fe2 O6A 95.87(17) . . ?
O6B Fe2 O6A 18.3(3) . . ?
N2 Fe2 O6A 152.54(16) . . ?
N9 Fe2 O6A 86.08(13) . . ?
O5A Fe2 O6A 58.11(17) . . ?
O3 Fe2 O6A 91.27(12) . . ?
O1B Fe2 O6A 121.0(4) . . ?
N21 Fe11 O11 86.58(9) . . ?
N21 Fe11 N26 114.09(10) . . ?
O11 Fe11 N26 135.92(10) . . ?
N21 Fe11 N24 117.95(11) . . ?
O11 Fe11 N24 102.64(10) . . ?
N26 Fe11 N24 100.71(11) . . ?
O13 Fe12 N22 121.08(11) . . ?
O13 Fe12 O15 143.70(11) . . ?
N22 Fe12 O15 92.50(10) . . ?
O13 Fe12 N29 91.67(11) . . ?
N22 Fe12 N29 98.83(9) . . ?
O15 Fe12 N29 96.64(11) . . ?
O13 Fe12 O11 87.91(10) . . ?
N22 Fe12 O11 84.87(8) . . ?
O15 Fe12 O11 81.36(9) . . ?
N29 Fe12 O11 175.90(9) . . ?
C2 N1 N2 108.0(2) . . ?
C2 N1 Fe1 126.34(19) . . ?
N2 N1 Fe1 125.47(17) . . ?
C3 N2 N1 107.5(2) . . ?
C3 N2 Fe2 133.93(19) . . ?
N1 N2 Fe2 116.53(17) . . ?
C10 N3 C5 114.3(2) . . ?
C10 N3 C4 111.3(2) . . ?
C5 N3 C4 114.4(3) . . ?
C6 N4 C7 106.3(3) . . ?
C6 N4 Fe1 124.7(2) . . ?
C7 N4 Fe1 128.9(3) . . ?
C8 N5 C6 107.7(3) . . ?
C8 N5 C9 126.6(3) . . ?
C6 N5 C9 125.7(3) . . ?
C11 N6 C12 105.1(3) . . ?
C11 N6 Fe1 122.8(2) . . ?
C12 N6 Fe1 131.5(3) . . ?
C11 N7 C13 107.2(3) . . ?
C11 N7 C14 125.7(3) . . ?
C13 N7 C14 127.0(3) . . ?
C16 N8 C21 110.6(3) . . ?
C16 N8 C15 110.7(2) . . ?
C21 N8 C15 112.9(2) . . ?
C17 N9 C18 105.4(3) . . ?
C17 N9 Fe2 130.3(2) . . ?
C18 N9 Fe2 124.0(2) . . ?
C17 N10 C19 106.8(3) . . ?
C17 N10 C20 126.3(3) . . ?
C19 N10 C20 126.9(3) . . ?
C22 N11 C23 105.2(4) . . ?
C22 N12 C24 107.2(4) . . ?
C22 N12 C25 125.8(3) . . ?
C24 N12 C25 127.0(3) . . ?
C42 N21 N22 108.1(2) . . ?
C42 N21 Fe11 125.7(2) . . ?
N22 N21 Fe11 125.86(17) . . ?
C43 N22 N21 107.3(2) . . ?
C43 N22 Fe12 136.2(2) . . ?
N21 N22 Fe12 116.42(16) . . ?
C50 N23 C45 114.5(3) . . ?
C50 N23 C44 112.5(3) . . ?
C45 N23 C44 111.5(3) . . ?
C46 N24 C47 105.7(3) . . ?
C46 N24 Fe11 122.4(2) . . ?
C47 N24 Fe11 132.0(3) . . ?
C46 N25 C48 107.6(3) . . ?
C46 N25 C49 126.3(4) . . ?
C48 N25 C49 126.2(4) . . ?
C51 N26 C52 106.5(3) . . ?
C51 N26 Fe11 118.8(2) . . ?
C52 N26 Fe11 134.7(2) . . ?
C51 N27 C53 107.1(3) . . ?
C51 N27 C54 126.6(3) . . ?
C53 N27 C54 126.3(3) . . ?
C61 N28 C55 112.3(2) . . ?
C61 N28 C56 110.9(2) . . ?
C55 N28 C56 111.0(2) . . ?
C57 N29 C58 105.9(3) . . ?
C57 N29 Fe12 133.2(2) . . ?
C58 N29 Fe12 120.3(2) . . ?
C59 N30 C57 107.7(3) . . ?
C59 N30 C60 125.0(3) . . ?
C57 N30 C60 127.2(3) . . ?
C62 N31 C63 105.1(5) . . ?
C62 N32 C64 105.0(5) . . ?
C62 N32 C65 126.7(4) . . ?
C64 N32 C65 128.2(5) . . ?
C26A O1A Fe1 137.0(3) . . ?
C26A O2A Fe2 129.9(3) . . ?
O1A C26A O2A 125.2(4) . . ?
O1A C26A C27A 114.7(4) . . ?
O2A C26A C27A 120.1(5) . . ?
C26B O1B Fe2 99.8(14) . . ?
O1B C26B O2B 121(2) . . ?
O1B C26B C27B 118.4(18) . . ?
O2B C26B C27B 117.6(17) . . ?
C28 O3 Fe1 97.2(2) . . ?
C28 O3 Fe2 134.7(2) . . ?
Fe1 O3 Fe2 109.99(9) . . ?
C30A O5A Fe2 91.2(6) . . ?
C30A O6A Fe2 88.1(5) . . ?
O6A C30A O5A 122.3(9) . . ?
O6A C30A C31A 119.1(7) . . ?
O5A C30A C31A 118.0(9) . . ?
C30B O6B Fe2 118.3(9) . . ?
O6B C30B O5B 126.9(12) . . ?
O6B C30B C31B 109.4(12) . . ?
O5B C30B C31B 122.3(12) . . ?
C66 O11 Fe11 103.9(2) . . ?
C66 O11 Fe12 125.47(18) . . ?
Fe11 O11 Fe12 106.91(9) . . ?
C68 O13 Fe12 122.6(3) . . ?
C70 O15 Fe12 97.8(2) . . ?
C2 C1 C3 104.5(2) . . ?
N1 C2 C1 110.6(3) . . ?
N1 C2 C4 118.3(3) . . ?
C1 C2 C4 131.0(3) . . ?
N2 C3 C1 109.5(3) . . ?
N2 C3 C15 121.4(3) . . ?
C1 C3 C15 128.6(3) . . ?
N3 C4 C2 109.8(2) . . ?
N3 C5 C6 111.5(3) . . ?
N4 C6 N5 109.8(3) . . ?
N4 C6 C5 125.7(3) . . ?
N5 C6 C5 124.5(3) . . ?
C8 C7 N4 108.9(4) . . ?
C7 C8 N5 107.3(3) . . ?
N3 C10 C11 110.3(3) . . ?
N6 C11 N7 111.3(3) . . ?
N6 C11 C10 124.1(3) . . ?
N7 C11 C10 124.6(3) . . ?
C13 C12 N6 109.9(4) . . ?
C12 C13 N7 106.5(3) . . ?
N8 C15 C3 113.5(2) . . ?
C17 C16 N8 110.2(3) . . ?
N9 C17 N10 111.4(3) . . ?
N9 C17 C16 126.9(3) . . ?
N10 C17 C16 121.5(3) . . ?
C19 C18 N9 109.9(3) . . ?
C18 C19 N10 106.5(3) . . ?
N8 C21 C22 109.8(3) . . ?
N11 C22 N12 110.8(3) . . ?
N11 C22 C21 125.3(3) . . ?
N12 C22 C21 123.8(4) . . ?
C24 C23 N11 110.9(4) . . ?
C23 C24 N12 105.9(3) . . ?
O4 C28 O3 119.9(3) . . ?
O4 C28 C29 121.5(3) . . ?
O3 C28 C29 118.6(3) . . ?
C42 C41 C43 104.4(3) . . ?
N21 C42 C41 110.2(3) . . ?
N21 C42 C44 118.6(2) . . ?
C41 C42 C44 130.8(3) . . ?
N22 C43 C41 109.9(3) . . ?
N22 C43 C55 121.2(3) . . ?
C41 C43 C55 128.8(3) . . ?
N23 C44 C42 110.0(3) . . ?
N23 C45 C46 109.8(3) . . ?
N24 C46 N25 110.7(3) . . ?
N24 C46 C45 124.0(3) . . ?
N25 C46 C45 125.2(3) . . ?
C48 C47 N24 109.6(4) . . ?
C47 C48 N25 106.4(4) . . ?
N23 C50 C51 108.7(3) . . ?
N26 C51 N27 110.8(3) . . ?
N26 C51 C50 123.4(3) . . ?
N27 C51 C50 125.8(3) . . ?
N26 C52 C53 109.5(3) . . ?
C52 C53 N27 106.2(3) . . ?
N28 C55 C43 115.0(2) . . ?
N28 C56 C57 110.5(2) . . ?
N29 C57 N30 110.5(3) . . ?
N29 C57 C56 126.7(3) . . ?
N30 C57 C56 122.8(3) . . ?
C59 C58 N29 109.6(3) . . ?
N30 C59 C58 106.4(3) . . ?
N28 C61 C62 110.1(3) . . ?
N31 C62 N32 112.0(4) . . ?
N31 C62 C61 124.8(4) . . ?
N32 C62 C61 123.2(4) . . ?
C64 C63 N31 110.7(5) . . ?
C63 C64 N32 107.1(5) . . ?
O12 C66 O11 120.3(3) . . ?
O12 C66 C67 122.7(3) . . ?
O11 C66 C67 116.9(3) . . ?
O13 C68 O14A 123.2(4) . . ?
O13 C68 O14B 115.9(7) . . ?
O14A C68 O14B 49.0(6) . . ?
O13 C68 C69 116.8(3) . . ?
O14A C68 C69 119.0(4) . . ?
O14B C68 C69 112.1(7) . . ?
O15 C70 O16 120.7(4) . . ?
O15 C70 C71 119.5(4) . . ?
O16 C70 C71 119.8(4) . . ?
N42 C74 C75 171.6(15) . . ?
N43 C76 C77 176.4(8) . . ?
N44 C78 C79 176.7(9) . . ?
N45 C80 C81 177.4(7) . . ?
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 N4 2.102(3) . ?
Fe1 N1 2.105(2) . ?
Fe1 O3 2.160(2) . ?
Fe1 N6 2.170(3) . ?
Fe1 O1A 2.252(3) . ?
Fe2 O2A 2.010(4) . ?
Fe2 O6B 2.013(11) . ?
Fe2 N2 2.131(2) . ?
Fe2 N9 2.208(3) . ?
Fe2 O5A 2.235(5) . ?
Fe2 O3 2.236(2) . ?
Fe2 O1B 2.266(13) . ?
Fe2 O6A 2.303(5) . ?
Fe11 N21 2.067(2) . ?
Fe11 O11 2.078(2) . ?
Fe11 N26 2.079(3) . ?
Fe11 N24 2.080(3) . ?
Fe12 O13 1.995(3) . ?
Fe12 N22 2.109(2) . ?
Fe12 O15 2.159(3) . ?
Fe12 N29 2.201(3) . ?
Fe12 O11 2.314(2) . ?
N1 C2 1.342(4) . ?
N1 N2 1.369(3) . ?
N2 C3 1.355(4) . ?
N3 C10 1.461(4) . ?
N3 C5 1.463(4) . ?
N3 C4 1.465(4) . ?
N4 C6 1.328(4) . ?
N4 C7 1.377(4) . ?
N5 C8 1.352(5) . ?
N5 C6 1.357(4) . ?
N5 C9 1.463(6) . ?
N6 C11 1.322(4) . ?
N6 C12 1.381(5) . ?
N7 C11 1.351(4) . ?
N7 C13 1.362(5) . ?
N7 C14 1.467(5) . ?
N8 C16 1.476(4) . ?
N8 C21 1.479(4) . ?
N8 C15 1.482(4) . ?
N9 C17 1.316(4) . ?
N9 C18 1.380(4) . ?
N10 C17 1.354(4) . ?
N10 C19 1.371(5) . ?
N10 C20 1.449(5) . ?
N11 C22 1.320(5) . ?
N11 C23 1.378(5) . ?
N12 C22 1.363(4) . ?
N12 C24 1.375(5) . ?
N12 C25 1.468(6) . ?
N21 C42 1.346(4) . ?
N21 N22 1.374(3) . ?
N22 C43 1.349(4) . ?
N23 C50 1.448(5) . ?
N23 C45 1.459(5) . ?
N23 C44 1.481(4) . ?
N24 C46 1.320(4) . ?
N24 C47 1.390(5) . ?
N25 C46 1.358(5) . ?
N25 C48 1.369(6) . ?
N25 C49 1.446(5) . ?
N26 C51 1.324(4) . ?
N26 C52 1.360(4) . ?
N27 C51 1.350(4) . ?
N27 C53 1.373(4) . ?
N27 C54 1.460(5) . ?
N28 C61 1.476(4) . ?
N28 C55 1.479(4) . ?
N28 C56 1.480(4) . ?
N29 C57 1.317(4) . ?
N29 C58 1.375(4) . ?
N30 C59 1.354(4) . ?
N30 C57 1.360(4) . ?
N30 C60 1.461(4) . ?
N31 C62 1.318(6) . ?
N31 C63 1.371(7) . ?
N32 C62 1.343(5) . ?
N32 C64 1.399(7) . ?
N32 C65 1.456(7) . ?
O1A C26A 1.239(5) . ?
O2A C26A 1.268(6) . ?
C26A C27A 1.482(8) . ?
O1B C26B 1.18(2) . ?
O2B C26B 1.20(3) . ?
C26B C27B 1.57(3) . ?
O3 C28 1.282(4) . ?
O4 C28 1.229(4) . ?
O5A C30A 1.259(9) . ?
O6A C30A 1.258(12) . ?
C30A C31A 1.552(13) . ?
O5B C30B 1.238(15) . ?
O6B C30B 1.216(16) . ?
C30B C31B 1.484(18) . ?
O11 C66 1.293(4) . ?
O12 C66 1.233(4) . ?
O13 C68 1.240(5) . ?
O14A C68 1.256(6) . ?
O14B C68 1.324(13) . ?
O15 C70 1.243(4) . ?
O16 C70 1.250(5) . ?
C1 C2 1.374(4) . ?
C1 C3 1.398(4) . ?
C2 C4 1.495(4) . ?
C3 C15 1.500(4) . ?
C5 C6 1.469(5) . ?
C7 C8 1.348(6) . ?
C10 C11 1.479(5) . ?
C12 C13 1.349(6) . ?
C16 C17 1.473(5) . ?
C18 C19 1.346(5) . ?
C21 C22 1.485(5) . ?
C23 C24 1.341(7) . ?
C28 C29 1.497(5) . ?
C41 C42 1.377(4) . ?
C41 C43 1.398(4) . ?
C42 C44 1.498(4) . ?
C43 C55 1.502(4) . ?
C45 C46 1.486(5) . ?
C47 C48 1.349(6) . ?
C50 C51 1.509(5) . ?
C52 C53 1.365(5) . ?
C56 C57 1.491(4) . ?
C58 C59 1.356(5) . ?
C61 C62 1.484(5) . ?
C63 C64 1.309(10) . ?
C66 C67 1.491(5) . ?
C68 C69 1.506(5) . ?
C70 C71 1.505(5) . ?
N42 C74 1.171(16) . ?
C74 C75 1.447(18) . ?
N43 C76 1.160(10) . ?
C76 C77 1.373(10) . ?
N44 C78 1.112(8) . ?
C78 C79 1.401(9) . ?
N45 C80 1.117(7) . ?
C80 C81 1.441(7) . ?
