#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106855.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_7106855
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                   16.2959(3)
_cell_length_b                   18.9302(3)
_cell_length_c                   26.2922(5)
_cell_measurement_reflns_used    76329
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      1.33
_cell_volume                     8110.7(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      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76329
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0353
_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)+(0.0309P)²+6.9806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                16628
_reflns_number_total             17205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13756e.txt
_cod_data_source_block           1at133K-bb4
_cod_database_code               7106855
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 0.22693(2) 0.585328(19) 0.385561(14) 0.01788(8) Uani 1 1 d . . .
Fe2 Fe 0.09271(2) 0.717204(19) 0.439370(15) 0.01868(8) Uani 1 1 d . . .
Fe11 Fe 0.75386(2) 0.40002(2) 0.407709(14) 0.02040(8) Uani 1 1 d . . .
Fe12 Fe 0.56972(2) 0.311066(19) 0.436315(14) 0.01715(7) Uani 1 1 d . . .
N1 N 0.20351(12) 0.59453(11) 0.46438(8) 0.0163(4) Uani 1 1 d . . .
N2 N 0.16459(13) 0.65058(11) 0.48695(8) 0.0169(4) Uani 1 1 d . . .
N3 N 0.31553(13) 0.48980(11) 0.44015(9) 0.0190(4) Uani 1 1 d . . .
N4 N 0.23790(15) 0.48913(12) 0.34501(9) 0.0238(5) Uani 1 1 d . . .
N5 N 0.26995(17) 0.37956(14) 0.32650(10) 0.0320(6) Uani 1 1 d . . .
N6 N 0.35847(14) 0.60597(12) 0.38066(9) 0.0217(5) Uani 1 1 d . . .
N7 N 0.48737(14) 0.60837(12) 0.40651(9) 0.0243(5) Uani 1 1 d . . .
N8 N 0.04395(14) 0.65437(12) 0.59215(9) 0.0203(4) Uani 1 1 d . . .
N9 N -0.01371(14) 0.73619(12) 0.48869(9) 0.0228(5) Uani 1 1 d . . .
N10 N -0.11593(14) 0.72428(13) 0.54309(10) 0.0263(5) Uani 1 1 d . . .
N11 N -0.0728(2) 0.52776(17) 0.64299(12) 0.0450(8) Uani 1 1 d . . .
N12 N -0.04680(16) 0.61688(14) 0.69512(9) 0.0285(5) Uani 1 1 d . . .
N21 N 0.71708(13) 0.38011(12) 0.48160(8) 0.0193(4) Uani 1 1 d . . .
N22 N 0.64763(13) 0.34472(11) 0.49575(8) 0.0166(4) Uani 1 1 d . . .
N23 N 0.85095(14) 0.46297(12) 0.46808(9) 0.0220(5) Uani 1 1 d . . .
N24 N 0.87263(15) 0.37334(13) 0.38614(9) 0.0249(5) Uani 1 1 d . . .
N25 N 1.00742(15) 0.37685(13) 0.38675(10) 0.0277(5) Uani 1 1 d . . .
N26 N 0.75002(14) 0.50631(12) 0.38819(8) 0.0226(4) Uani 1 1 d . . .
N27 N 0.77203(14) 0.61922(12) 0.40172(9) 0.0247(5) Uani 1 1 d . . .
N28 N 0.51677(14) 0.35134(11) 0.59505(8) 0.0198(4) Uani 1 1 d . . .
N29 N 0.45270(14) 0.31219(12) 0.47711(9) 0.0215(4) Uani 1 1 d . . .
N30 N 0.35266(14) 0.31689(12) 0.53394(9) 0.0226(5) Uani 1 1 d . . .
N31 N 0.6522(2) 0.3436(2) 0.69151(11) 0.0564(10) Uani 1 1 d . . .
N32 N 0.5207(2) 0.33645(15) 0.71463(11) 0.0447(8) Uani 1 1 d . . .
O1 O 0.09624(13) 0.56506(11) 0.37286(9) 0.0328(5) Uani 1 1 d . . .
O2 O 0.01678(13) 0.65550(12) 0.39619(8) 0.0309(5) Uani 1 1 d . . .
O3 O 0.19066(11) 0.69645(10) 0.38225(7) 0.0197(4) Uani 1 1 d . . .
O4 O 0.21676(14) 0.64944(12) 0.30773(8) 0.0325(5) Uani 1 1 d . . .
O5 O 0.15208(13) 0.81690(11) 0.46326(9) 0.0321(5) Uani 1 1 d . . .
O6 O 0.06284(14) 0.82085(12) 0.40078(9) 0.0368(5) Uani 1 1 d . . .
O11 O 0.68659(11) 0.31038(10) 0.38871(7) 0.0203(4) Uani 1 1 d . . .
O12 O 0.71613(14) 0.36219(12) 0.31613(8) 0.0341(5) Uani 1 1 d . . .
O13 O 0.55681(14) 0.20809(10) 0.42018(8) 0.0313(5) Uani 1 1 d . A .
O14A O 0.6236(3) 0.17354(17) 0.48927(12) 0.0508(10) Uani 0.791(6) 1 d P A 1
O14B O 0.5552(11) 0.1665(6) 0.4978(5) 0.0508(10) Uani 0.209(6) 1 d P A 2
O15 O 0.56062(13) 0.41715(11) 0.40682(8) 0.0287(4) Uani 1 1 d . . .
O16 O 0.50545(13) 0.33841(12) 0.35655(8) 0.0306(5) Uani 1 1 d . . .
C1 C 0.20938(15) 0.57640(14) 0.54838(10) 0.0194(5) Uani 1 1 d . . .
H1 H 0.2212 0.5567 0.5799 0.080 Uiso 1 1 calc R . .
C2 C 0.22844(15) 0.55010(13) 0.50098(10) 0.0176(5) Uani 1 1 d . . .
C3 C 0.16789(15) 0.64015(13) 0.53793(10) 0.0165(5) Uani 1 1 d . . .
C4 C 0.26498(16) 0.48033(13) 0.48552(10) 0.0207(5) Uani 1 1 d . . .
H4A H 0.2983 0.4618 0.5130 0.080 Uiso 1 1 calc R . .
H4B H 0.2215 0.4467 0.4785 0.080 Uiso 1 1 calc R . .
C5 C 0.32491(17) 0.42655(14) 0.40911(11) 0.0241(6) Uani 1 1 d . . .
H5A H 0.3053 0.3858 0.4279 0.080 Uiso 1 1 calc R . .
H5B H 0.3826 0.4193 0.4016 0.080 Uiso 1 1 calc R . .
C6 C 0.27817(16) 0.43293(14) 0.36062(11) 0.0222(5) Uani 1 1 d . . .
C7 C 0.2011(2) 0.47109(18) 0.29972(12) 0.0358(7) Uani 1 1 d . . .
H7 H 0.1678 0.5004 0.2802 0.080 Uiso 1 1 calc R . .
C8 C 0.2215(2) 0.40331(19) 0.28819(13) 0.0421(8) Uani 1 1 d . . .
H8 H 0.2054 0.3781 0.2595 0.080 Uiso 1 1 calc R . .
C9 C 0.3041(2) 0.30854(18) 0.33110(15) 0.0419(8) Uani 1 1 d . . .
H9A H 0.2740 0.2826 0.3563 0.080 Uiso 1 1 calc R . .
H9B H 0.3607 0.3116 0.3410 0.080 Uiso 1 1 calc R . .
H9C H 0.3001 0.2847 0.2989 0.080 Uiso 1 1 calc R . .
C10 C 0.39267(16) 0.52569(14) 0.45224(10) 0.0205(5) Uani 1 1 d . . .
H10A H 0.4368 0.4913 0.4540 0.080 Uiso 1 1 calc R . .
H10B H 0.3882 0.5485 0.4852 0.080 Uiso 1 1 calc R . .
C11 C 0.41198(15) 0.57951(13) 0.41267(10) 0.0190(5) Uani 1 1 d . . .
C12 C 0.40168(19) 0.65537(16) 0.35224(12) 0.0285(6) Uani 1 1 d . . .
H12 H 0.3797 0.6830 0.3264 0.080 Uiso 1 1 calc R . .
C13 C 0.4809(2) 0.65713(17) 0.36803(12) 0.0321(7) Uani 1 1 d . . .
H13 H 0.5225 0.6857 0.3553 0.080 Uiso 1 1 calc R . .
C14 C 0.56040(17) 0.59367(17) 0.43711(13) 0.0324(6) Uani 1 1 d . . .
H14A H 0.5742 0.5445 0.4344 0.080 Uiso 1 1 calc R . .
H14B H 0.5495 0.6051 0.4720 0.080 Uiso 1 1 calc R . .
H14C H 0.6054 0.6218 0.4250 0.080 Uiso 1 1 calc R . .
C15 C 0.12176(16) 0.68627(14) 0.57413(10) 0.0200(5) Uani 1 1 d . . .
H15A H 0.1564 0.6962 0.6033 0.080 Uiso 1 1 calc R . .
H15B H 0.1097 0.7308 0.5576 0.080 Uiso 1 1 calc R . .
C16 C -0.00772(17) 0.63320(14) 0.54860(10) 0.0217(6) Uani 1 1 d . . .
H16A H -0.0506 0.6014 0.5601 0.080 Uiso 1 1 calc R . .
H16B H 0.0254 0.6085 0.5236 0.080 Uiso 1 1 calc R . .
C17 C -0.04503(16) 0.69681(15) 0.52516(11) 0.0222(5) Uani 1 1 d . . .
C18 C -0.06809(17) 0.79188(14) 0.48289(12) 0.0266(6) Uani 1 1 d . . .
H18 H -0.0622 0.8285 0.4596 0.080 Uiso 1 1 calc R . .
C19 C -0.13104(17) 0.78502(16) 0.51615(12) 0.0282(6) Uani 1 1 d . . .
H19 H -0.1755 0.8153 0.5200 0.080 Uiso 1 1 calc R . .
C20 C -0.16507(18) 0.69529(18) 0.58462(12) 0.0336(7) Uani 1 1 d . . .
H20A H -0.1319 0.6917 0.6147 0.080 Uiso 1 1 calc R . .
H20B H -0.1847 0.6493 0.5753 0.080 Uiso 1 1 calc R . .
H20C H -0.2109 0.7259 0.5912 0.080 Uiso 1 1 calc R . .
C21 C 0.05721(17) 0.59374(15) 0.62639(10) 0.0253(6) Uani 1 1 d . . .
H21A H 0.1011 0.6045 0.6501 0.080 Uiso 1 1 calc R . .
H21B H 0.0734 0.5527 0.6067 0.080 Uiso 1 1 calc R . .
C22 C -0.01963(19) 0.57790(16) 0.65500(12) 0.0291(6) Uani 1 1 d . . .
C23 C -0.1367(2) 0.5363(2) 0.67713(16) 0.0511(10) Uani 1 1 d . . .
H23 H -0.1839 0.5086 0.6778 0.080 Uiso 1 1 calc R . .
C24 C -0.1215(2) 0.5898(2) 0.70906(12) 0.0384(8) Uani 1 1 d . . .
H24 H -0.1550 0.6054 0.7354 0.080 Uiso 1 1 calc R . .
C25 C -0.0047(2) 0.67723(18) 0.71867(12) 0.0387(8) Uani 1 1 d . . .
H25A H -0.0229 0.7202 0.7029 0.080 Uiso 1 1 calc R . .
H25B H 0.0535 0.6723 0.7142 0.080 Uiso 1 1 calc R . .
H25C H -0.0173 0.6786 0.7543 0.080 Uiso 1 1 calc R . .
C26 C 0.03105(16) 0.59949(15) 0.37195(10) 0.0215(5) Uani 1 1 d . . .
C27 C -0.03653(18) 0.57110(16) 0.33834(11) 0.0270(6) Uani 1 1 d . . .
H27A H -0.0389 0.5206 0.3415 0.080 Uiso 1 1 calc R . .
H27B H -0.0256 0.5836 0.3036 0.080 Uiso 1 1 calc R . .
H27C H -0.0881 0.5911 0.3486 0.080 Uiso 1 1 calc R . .
C28 C 0.19642(17) 0.70185(15) 0.33332(10) 0.0226(6) Uani 1 1 d . . .
C29 C 0.1801(2) 0.77233(17) 0.30931(12) 0.0332(7) Uani 1 1 d . . .
H29A H 0.1875 0.7688 0.2732 0.080 Uiso 1 1 calc R . .
H29B H 0.2177 0.8066 0.3228 0.080 Uiso 1 1 calc R . .
H29C H 0.1249 0.7866 0.3166 0.080 Uiso 1 1 calc R . .
C30 C 0.1147(2) 0.85063(16) 0.42911(13) 0.0332(7) Uani 1 1 d . . .
C31 C 0.1315(3) 0.92817(17) 0.42213(17) 0.0505(10) Uani 1 1 d . . .
H31A H 0.0894 0.9486 0.4012 0.080 Uiso 1 1 calc R . .
H31B H 0.1839 0.9343 0.4060 0.080 Uiso 1 1 calc R . .
H31C H 0.1318 0.9511 0.4547 0.080 Uiso 1 1 calc R . .
C41 C 0.72051(16) 0.36887(14) 0.56615(10) 0.0209(5) Uani 1 1 d . . .
H41 H 0.7368 0.3721 0.6000 0.080 Uiso 1 1 calc R . .
C42 C 0.76119(16) 0.39417(13) 0.52363(9) 0.0198(5) Uani 1 1 d . . .
C43 C 0.64972(16) 0.33751(13) 0.54695(9) 0.0178(5) Uani 1 1 d . . .
C44 C 0.84525(17) 0.42485(15) 0.51739(10) 0.0236(6) Uani 1 1 d . . .
H44A H 0.8566 0.4572 0.5451 0.080 Uiso 1 1 calc R . .
H44B H 0.8858 0.3874 0.5184 0.080 Uiso 1 1 calc R . .
C45 C 0.93390(18) 0.45941(16) 0.44662(11) 0.0270(6) Uani 1 1 d . . .
H45A H 0.9732 0.4501 0.4735 0.080 Uiso 1 1 calc R . .
H45B H 0.9478 0.5043 0.4311 0.080 Uiso 1 1 calc R . .
C46 C 0.93788(17) 0.40228(15) 0.40784(11) 0.0245(5) Uani 1 1 d . . .
C47 C 0.9026(2) 0.32789(17) 0.34938(12) 0.0311(6) Uani 1 1 d . . .
H47 H 0.8706 0.3003 0.3278 0.080 Uiso 1 1 calc R . .
C48 C 0.9860(2) 0.32956(18) 0.34948(13) 0.0334(7) Uani 1 1 d . . .
H48 H 1.0212 0.3040 0.3286 0.080 Uiso 1 1 calc R . .
C49 C 1.09135(18) 0.39570(18) 0.40074(14) 0.0362(7) Uani 1 1 d . . .
H49A H 1.1018 0.3811 0.4351 0.080 Uiso 1 1 calc R . .
H49B H 1.0983 0.4459 0.3981 0.080 Uiso 1 1 calc R . .
H49C H 1.1291 0.3725 0.3783 0.080 Uiso 1 1 calc R . .
C50 C 0.81692(19) 0.53388(16) 0.47110(11) 0.0276(6) Uani 1 1 d . . .
H50A H 0.8597 0.5672 0.4801 0.080 Uiso 1 1 calc R . .
H50B H 0.7747 0.5356 0.4971 0.080 Uiso 1 1 calc R . .
C51 C 0.78071(17) 0.55323(15) 0.42018(10) 0.0217(5) Uani 1 1 d . . .
C52 C 0.72050(18) 0.54343(16) 0.34747(11) 0.0265(6) Uani 1 1 d . . .
H52 H 0.6956 0.5238 0.3190 0.080 Uiso 1 1 calc R . .
C53 C 0.73344(18) 0.61417(16) 0.35527(11) 0.0285(6) Uani 1 1 d . . .
H53 H 0.7191 0.6511 0.3337 0.080 Uiso 1 1 calc R . .
C54 C 0.7983(2) 0.68454(15) 0.42684(13) 0.0341(7) Uani 1 1 d . . .
H54A H 0.8563 0.6825 0.4333 0.080 Uiso 1 1 calc R . .
H54B H 0.7694 0.6898 0.4584 0.080 Uiso 1 1 calc R . .
H54C H 0.7866 0.7241 0.4052 0.080 Uiso 1 1 calc R . .
C55 C 0.58077(16) 0.30240(13) 0.57511(10) 0.0196(5) Uani 1 1 d . . .
H55A H 0.5547 0.2687 0.5525 0.080 Uiso 1 1 calc R . .
H55B H 0.6037 0.2761 0.6034 0.080 Uiso 1 1 calc R . .
C56 C 0.47727(16) 0.39016(14) 0.55298(10) 0.0200(5) Uani 1 1 d . . .
H56A H 0.5189 0.4130 0.5324 0.080 Uiso 1 1 calc R . .
H56B H 0.4416 0.4265 0.5667 0.080 Uiso 1 1 calc R . .
C57 C 0.42828(17) 0.34099(14) 0.52061(10) 0.0206(5) Uani 1 1 d . . .
C58 C 0.38964(17) 0.26829(15) 0.46271(12) 0.0263(6) Uani 1 1 d . . .
H58 H 0.3895 0.2407 0.4334 0.080 Uiso 1 1 calc R . .
C59 C 0.32760(18) 0.27088(14) 0.49720(12) 0.0260(6) Uani 1 1 d . . .
H59 H 0.2782 0.2463 0.4960 0.080 Uiso 1 1 calc R . .
C60 C 0.30796(19) 0.33289(17) 0.58049(11) 0.0288(6) Uani 1 1 d . . .
H60A H 0.2554 0.3100 0.5796 0.080 Uiso 1 1 calc R . .
H60B H 0.3004 0.3830 0.5833 0.080 Uiso 1 1 calc R . .
H60C H 0.3386 0.3161 0.6093 0.080 Uiso 1 1 calc R . .
C61 C 0.55033(17) 0.40028(15) 0.63321(10) 0.0236(5) Uani 1 1 d . . .
H61A H 0.5092 0.4352 0.6420 0.080 Uiso 1 1 calc R . .
H61B H 0.5974 0.4248 0.6191 0.080 Uiso 1 1 calc R . .
C62 C 0.5756(2) 0.36106(16) 0.67993(11) 0.0344(7) Uani 1 1 d . . .
C63 C 0.6452(4) 0.3042(3) 0.73583(15) 0.0763(19) Uani 1 1 d . . .
H63 H 0.6891 0.2839 0.7531 0.080 Uiso 1 1 calc R . .
C64 C 0.5679(4) 0.2995(2) 0.75004(14) 0.0689(17) Uani 1 1 d . . .
H64 H 0.5483 0.2758 0.7786 0.080 Uiso 1 1 calc R . .
C65 C 0.4326(3) 0.3507(3) 0.71521(15) 0.0639(14) Uani 1 1 d . . .
H65A H 0.4081 0.3324 0.6847 0.080 Uiso 1 1 calc R . .
H65B H 0.4236 0.4008 0.7170 0.080 Uiso 1 1 calc R . .
H65C H 0.4083 0.3284 0.7443 0.080 Uiso 1 1 calc R . .
C66 C 0.68892(16) 0.31065(15) 0.33957(10) 0.0210(5) Uani 1 1 d . . .
C67 C 0.6614(2) 0.24471(17) 0.31318(11) 0.0302(6) Uani 1 1 d . . .
H67A H 0.6513 0.2548 0.2779 0.080 Uiso 1 1 calc R . .
H67B H 0.6119 0.2277 0.3287 0.080 Uiso 1 1 calc R . .
H67C H 0.7034 0.2093 0.3159 0.080 Uiso 1 1 calc R . .
C68 C 0.5832(2) 0.16097(16) 0.44979(12) 0.0336(7) Uani 1 1 d . . .
C69 C 0.57779(19) 0.08596(14) 0.43046(12) 0.0301(6) Uani 1 1 d . A .
H69A H 0.5919 0.0539 0.4573 0.080 Uiso 1 1 calc R . .
H69B H 0.6151 0.0798 0.4026 0.080 Uiso 1 1 calc R . .
H69C H 0.5228 0.0765 0.4192 0.080 Uiso 1 1 calc R . .
C70 C 0.52646(17) 0.40071(16) 0.36572(11) 0.0250(6) Uani 1 1 d . . .
C71 C 0.5092(2) 0.45754(17) 0.32669(12) 0.0335(7) Uani 1 1 d . . .
H71A H 0.4528 0.4549 0.3163 0.080 Uiso 1 1 calc R . .
H71B H 0.5440 0.4507 0.2977 0.080 Uiso 1 1 calc R . .
H71C H 0.5198 0.5031 0.3413 0.080 Uiso 1 1 calc R . .
N42 N 0.2759(5) 0.6861(3) 0.67172(18) 0.0937(19) Uani 1 1 d . . .
C74 C 0.3271(4) 0.6486(4) 0.6551(2) 0.079(2) Uani 1 1 d . . .
C75 C 0.3877(3) 0.6019(4) 0.6357(2) 0.102(3) Uani 1 1 d . . .
H75A H 0.3735 0.5883 0.6017 0.080 Uiso 1 1 calc R . .
H75B H 0.3906 0.5606 0.6569 0.080 Uiso 1 1 calc R . .
H75C H 0.4400 0.6252 0.6355 0.080 Uiso 1 1 calc R . .
N43 N 0.2466(3) 0.5334(2) 0.16331(14) 0.0692(11) Uani 1 1 d . . .
C76 C 0.2946(3) 0.5428(2) 0.19437(15) 0.0491(10) Uani 1 1 d . . .
C77 C 0.3544(3) 0.5564(3) 0.23304(17) 0.0661(13) Uani 1 1 d . . .
H77A H 0.3649 0.5138 0.2517 0.080 Uiso 1 1 calc R . .
H77B H 0.3340 0.5920 0.2558 0.080 Uiso 1 1 calc R . .
H77C H 0.4043 0.5727 0.2176 0.080 Uiso 1 1 calc R . .
N44 N 0.9998(3) 0.4637(3) 0.22515(16) 0.0723(12) Uani 1 1 d . . .
C78 C 0.9315(3) 0.4623(2) 0.23430(14) 0.0464(9) Uani 1 1 d . . .
C79 C 0.8455(3) 0.4641(2) 0.24595(18) 0.0558(10) Uani 1 1 d . . .
H79A H 0.8241 0.5101 0.2382 0.080 Uiso 1 1 calc R . .
H79B H 0.8377 0.4543 0.2814 0.080 Uiso 1 1 calc R . .
H79C H 0.8174 0.4293 0.2260 0.080 Uiso 1 1 calc R . .
N45 N 0.6053(3) 0.6724(3) 0.26143(15) 0.0770(13) Uani 1 1 d . . .
C80 C 0.5932(3) 0.6633(2) 0.21981(17) 0.0553(10) Uani 1 1 d . . .
C81 C 0.5808(4) 0.6514(2) 0.16616(16) 0.0687(14) Uani 1 1 d . . .
H81A H 0.5493 0.6895 0.1521 0.080 Uiso 1 1 calc R . .
H81B H 0.5519 0.6077 0.1613 0.080 Uiso 1 1 calc R . .
H81C H 0.6331 0.6490 0.1494 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
N1 Fe1 N4 125.42(9) . . ?
N1 Fe1 N6 102.73(8) . . ?
N4 Fe1 N6 92.37(9) . . ?
N1 Fe1 O3 84.89(7) . . ?
N4 Fe1 O3 146.10(8) . . ?
N6 Fe1 O3 95.21(8) . . ?
N1 Fe1 O1 89.33(9) . . ?
N4 Fe1 O1 81.64(9) . . ?
N6 Fe1 O1 167.85(9) . . ?
O3 Fe1 O1 84.24(7) . . ?
N1 Fe1 O4 141.86(8) . . ?
N4 Fe1 O4 90.66(8) . . ?
N6 Fe1 O4 85.78(8) . . ?
O3 Fe1 O4 57.15(7) . . ?
O1 Fe1 O4 83.73(9) . . ?
O2 Fe2 N2 108.71(9) . . ?
O2 Fe2 N9 86.76(9) . . ?
N2 Fe2 N9 100.65(9) . . ?
O2 Fe2 O5 155.42(9) . . ?
N2 Fe2 O5 95.63(8) . . ?
N9 Fe2 O5 92.19(8) . . ?
O2 Fe2 O3 87.62(8) . . ?
N2 Fe2 O3 84.10(7) . . ?
N9 Fe2 O3 173.58(8) . . ?
O5 Fe2 O3 91.63(7) . . ?
O2 Fe2 O6 96.67(9) . . ?
N2 Fe2 O6 153.69(9) . . ?
N9 Fe2 O6 87.30(9) . . ?
O5 Fe2 O6 58.76(8) . . ?
O3 Fe2 O6 90.27(8) . . ?
N21 Fe11 N26 113.57(9) . . ?
N21 Fe11 N24 118.81(9) . . ?
N26 Fe11 N24 101.29(9) . . ?
N21 Fe11 O11 85.66(8) . . ?
N26 Fe11 O11 135.61(8) . . ?
N24 Fe11 O11 103.11(8) . . ?
O13 Fe12 N22 120.84(9) . . ?
O13 Fe12 O15 145.20(8) . . ?
N22 Fe12 O15 91.52(8) . . ?
O13 Fe12 N29 91.24(9) . . ?
N22 Fe12 N29 99.11(8) . . ?
O15 Fe12 N29 96.16(8) . . ?
O13 Fe12 O11 88.05(8) . . ?
N22 Fe12 O11 84.59(7) . . ?
O15 Fe12 O11 82.26(8) . . ?
N29 Fe12 O11 176.04(8) . . ?
C2 N1 N2 108.4(2) . . ?
C2 N1 Fe1 126.65(17) . . ?
N2 N1 Fe1 124.85(16) . . ?
C3 N2 N1 107.3(2) . . ?
C3 N2 Fe2 133.57(17) . . ?
N1 N2 Fe2 117.32(16) . . ?
C5 N3 C4 114.6(2) . . ?
C5 N3 C10 114.4(2) . . ?
C4 N3 C10 111.4(2) . . ?
C6 N4 C7 106.7(2) . . ?
C6 N4 Fe1 125.48(19) . . ?
C7 N4 Fe1 127.8(2) . . ?
C8 N5 C6 107.5(3) . . ?
C8 N5 C9 126.0(3) . . ?
C6 N5 C9 126.4(3) . . ?
C11 N6 C12 105.4(2) . . ?
C11 N6 Fe1 123.15(18) . . ?
C12 N6 Fe1 130.6(2) . . ?
C11 N7 C13 106.8(2) . . ?
C11 N7 C14 126.5(3) . . ?
C13 N7 C14 126.5(2) . . ?
C21 N8 C16 110.2(2) . . ?
C21 N8 C15 112.8(2) . . ?
C16 N8 C15 110.5(2) . . ?
C17 N9 C18 105.2(2) . . ?
C17 N9 Fe2 130.04(18) . . ?
C18 N9 Fe2 124.4(2) . . ?
C17 N10 C19 107.2(2) . . ?
C17 N10 C20 125.8(3) . . ?
C19 N10 C20 127.0(2) . . ?
C22 N11 C23 104.7(3) . . ?
C22 N12 C24 107.0(3) . . ?
C22 N12 C25 126.6(3) . . ?
C24 N12 C25 126.4(3) . . ?
C42 N21 N22 108.4(2) . . ?
C42 N21 Fe11 125.53(18) . . ?
N22 N21 Fe11 125.81(16) . . ?
C43 N22 N21 107.4(2) . . ?
C43 N22 Fe12 136.11(18) . . ?
N21 N22 Fe12 116.38(15) . . ?
C50 N23 C45 114.5(2) . . ?
C50 N23 C44 112.1(2) . . ?
C45 N23 C44 111.8(2) . . ?
C46 N24 C47 105.9(2) . . ?
C46 N24 Fe11 121.9(2) . . ?
C47 N24 Fe11 132.1(2) . . ?
C46 N25 C48 108.2(2) . . ?
C46 N25 C49 126.5(3) . . ?
C48 N25 C49 125.3(3) . . ?
C51 N26 C52 106.6(2) . . ?
C51 N26 Fe11 118.84(18) . . ?
C52 N26 Fe11 134.54(19) . . ?
C51 N27 C53 107.6(2) . . ?
C51 N27 C54 126.1(2) . . ?
C53 N27 C54 126.3(2) . . ?
C61 N28 C56 111.1(2) . . ?
C61 N28 C55 111.8(2) . . ?
C56 N28 C55 110.6(2) . . ?
C57 N29 C58 105.2(2) . . ?
C57 N29 Fe12 133.42(19) . . ?
C58 N29 Fe12 120.70(18) . . ?
C57 N30 C59 107.6(2) . . ?
C57 N30 C60 126.9(2) . . ?
C59 N30 C60 125.4(2) . . ?
C62 N31 C63 104.4(4) . . ?
C62 N32 C64 104.9(4) . . ?
C62 N32 C65 126.1(3) . . ?
C64 N32 C65 128.8(4) . . ?
C26 O1 Fe1 137.75(18) . . ?
C26 O2 Fe2 130.56(18) . . ?
C28 O3 Fe1 95.51(16) . . ?
C28 O3 Fe2 135.12(17) . . ?
Fe1 O3 Fe2 109.67(8) . . ?
C28 O4 Fe1 87.73(16) . . ?
C30 O5 Fe2 91.1(2) . . ?
C30 O6 Fe2 88.77(18) . . ?
C66 O11 Fe11 102.78(17) . . ?
C66 O11 Fe12 124.99(16) . . ?
Fe11 O11 Fe12 107.68(8) . . ?
C68 O13 Fe12 121.4(2) . . ?
C70 O15 Fe12 96.26(18) . . ?
C2 C1 C3 104.0(2) . . ?
N1 C2 C1 110.7(2) . . ?
N1 C2 C4 118.5(2) . . ?
C1 C2 C4 130.6(2) . . ?
N2 C3 C1 109.6(2) . . ?
N2 C3 C15 121.7(2) . . ?
C1 C3 C15 128.1(2) . . ?
N3 C4 C2 109.6(2) . . ?
N3 C5 C6 111.0(2) . . ?
N4 C6 N5 110.3(3) . . ?
N4 C6 C5 126.0(2) . . ?
N5 C6 C5 123.7(3) . . ?
C8 C7 N4 108.7(3) . . ?
N5 C8 C7 106.8(3) . . ?
N3 C10 C11 110.3(2) . . ?
N6 C11 N7 111.9(2) . . ?
N6 C11 C10 124.7(2) . . ?
N7 C11 C10 123.4(2) . . ?
C13 C12 N6 109.5(3) . . ?
C12 C13 N7 106.4(3) . . ?
N8 C15 C3 113.3(2) . . ?
N8 C16 C17 109.6(2) . . ?
N9 C17 N10 111.5(3) . . ?
N9 C17 C16 127.1(2) . . ?
N10 C17 C16 121.2(3) . . ?
C19 C18 N9 109.9(3) . . ?
C18 C19 N10 106.1(2) . . ?
N8 C21 C22 110.0(2) . . ?
N11 C22 N12 111.2(3) . . ?
N11 C22 C21 125.0(3) . . ?
N12 C22 C21 123.7(3) . . ?
C24 C23 N11 110.8(3) . . ?
C23 C24 N12 106.3(3) . . ?
O1 C26 O2 126.0(3) . . ?
O1 C26 C27 116.5(3) . . ?
O2 C26 C27 117.5(2) . . ?
O4 C28 O3 119.6(3) . . ?
O4 C28 C29 121.9(3) . . ?
O3 C28 C29 118.4(3) . . ?
O5 C30 O6 121.3(3) . . ?
O5 C30 C31 119.6(3) . . ?
O6 C30 C31 119.1(3) . . ?
C42 C41 C43 104.6(2) . . ?
N21 C42 C41 109.8(2) . . ?
N21 C42 C44 118.4(2) . . ?
C41 C42 C44 131.3(2) . . ?
N22 C43 C41 109.8(2) . . ?
N22 C43 C55 121.1(2) . . ?
C41 C43 C55 129.1(2) . . ?
N23 C44 C42 109.9(2) . . ?
N23 C45 C46 109.7(2) . . ?
N24 C46 N25 110.4(3) . . ?
N24 C46 C45 124.1(3) . . ?
N25 C46 C45 125.3(3) . . ?
C48 C47 N24 109.7(3) . . ?
C47 C48 N25 105.7(3) . . ?
N23 C50 C51 109.0(2) . . ?
N26 C51 N27 110.7(2) . . ?
N26 C51 C50 123.3(2) . . ?
N27 C51 C50 125.9(2) . . ?
N26 C52 C53 109.3(3) . . ?
C52 C53 N27 105.7(2) . . ?
N28 C55 C43 115.0(2) . . ?
N28 C56 C57 110.5(2) . . ?
N29 C57 N30 110.8(2) . . ?
N29 C57 C56 125.9(2) . . ?
N30 C57 C56 123.1(2) . . ?
C59 C58 N29 110.5(3) . . ?
C58 C59 N30 105.8(2) . . ?
N28 C61 C62 110.5(2) . . ?
N31 C62 N32 112.3(3) . . ?
N31 C62 C61 124.9(3) . . ?
N32 C62 C61 122.7(3) . . ?
C64 C63 N31 110.7(4) . . ?
C63 C64 N32 107.7(4) . . ?
O12 C66 O11 120.8(3) . . ?
O12 C66 C67 122.3(3) . . ?
O11 C66 C67 116.8(3) . . ?
O14A C68 O13 123.9(3) . . ?
O14A C68 O14B 52.1(7) . . ?
O13 C68 O14B 114.1(6) . . ?
O14A C68 C69 119.2(3) . . ?
O13 C68 C69 116.0(3) . . ?
O14B C68 C69 111.6(6) . . ?
O16 C70 O15 121.4(3) . . ?
O16 C70 C71 119.2(3) . . ?
O15 C70 C71 119.4(3) . . ?
N42 C74 C75 178.5(6) . . ?
N43 C76 C77 178.7(5) . . ?
N44 C78 C79 177.2(5) . . ?
N45 C80 C81 177.9(6) . . ?
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 N1 2.114(2) . ?
Fe1 N4 2.118(2) . ?
Fe1 N6 2.183(2) . ?
Fe1 O3 2.1868(18) . ?
Fe1 O1 2.189(2) . ?
Fe1 O4 2.385(2) . ?
Fe2 O2 2.046(2) . ?
Fe2 N2 2.128(2) . ?
Fe2 N9 2.195(2) . ?
Fe2 O5 2.212(2) . ?
Fe2 O3 2.2265(19) . ?
Fe2 O6 2.262(2) . ?
Fe11 N21 2.068(2) . ?
Fe11 N26 2.078(2) . ?
Fe11 N24 2.079(2) . ?
Fe11 O11 2.0809(19) . ?
Fe12 O13 2.006(2) . ?
Fe12 N22 2.112(2) . ?
Fe12 O15 2.158(2) . ?
Fe12 N29 2.188(2) . ?
Fe12 O11 2.2790(18) . ?
N1 C2 1.341(3) . ?
N1 N2 1.371(3) . ?
N2 C3 1.356(3) . ?
N3 C5 1.457(3) . ?
N3 C4 1.461(3) . ?
N3 C10 1.464(3) . ?
N4 C6 1.316(4) . ?
N4 C7 1.376(4) . ?
N5 C8 1.356(4) . ?
N5 C6 1.358(3) . ?
N5 C9 1.460(4) . ?
N6 C11 1.311(4) . ?
N6 C12 1.389(4) . ?
N7 C11 1.354(3) . ?
N7 C13 1.374(4) . ?
N7 C14 1.463(4) . ?
N8 C21 1.475(4) . ?
N8 C16 1.477(3) . ?
N8 C15 1.482(3) . ?
N9 C17 1.318(4) . ?
N9 C18 1.386(3) . ?
N10 C17 1.352(3) . ?
N10 C19 1.373(4) . ?
N10 C20 1.461(4) . ?
N11 C22 1.323(4) . ?
N11 C23 1.385(4) . ?
N12 C22 1.361(4) . ?
N12 C24 1.372(4) . ?
N12 C25 1.469(4) . ?
N21 C42 1.345(3) . ?
N21 N22 1.367(3) . ?
N22 C43 1.354(3) . ?
N23 C50 1.455(4) . ?
N23 C45 1.466(4) . ?
N23 C44 1.487(3) . ?
N24 C46 1.325(4) . ?
N24 C47 1.383(4) . ?
N25 C46 1.350(4) . ?
N25 C48 1.372(4) . ?
N25 C49 1.461(4) . ?
N26 C51 1.321(3) . ?
N26 C52 1.368(4) . ?
N27 C51 1.347(4) . ?
N27 C53 1.377(4) . ?
N27 C54 1.466(4) . ?
N28 C61 1.471(3) . ?
N28 C56 1.476(3) . ?
N28 C55 1.490(3) . ?
N29 C57 1.328(3) . ?
N29 C58 1.375(4) . ?
N30 C57 1.360(3) . ?
N30 C59 1.363(4) . ?
N30 C60 1.456(4) . ?
N31 C62 1.327(5) . ?
N31 C63 1.388(6) . ?
N32 C62 1.360(5) . ?
N32 C64 1.395(6) . ?
N32 C65 1.461(6) . ?
O1 C26 1.247(3) . ?
O2 C26 1.259(4) . ?
O3 C28 1.294(3) . ?
O4 C28 1.244(4) . ?
O5 C30 1.259(4) . ?
O6 C30 1.260(4) . ?
O11 C66 1.293(3) . ?
O12 C66 1.236(4) . ?
O13 C68 1.260(4) . ?
O14A C68 1.252(5) . ?
O14B C68 1.345(14) . ?
O15 C70 1.255(4) . ?
O16 C70 1.252(4) . ?
C1 C2 1.377(4) . ?
C1 C3 1.410(4) . ?
C2 C4 1.505(3) . ?
C3 C15 1.494(3) . ?
C5 C6 1.490(4) . ?
C7 C8 1.360(5) . ?
C10 C11 1.490(4) . ?
C12 C13 1.356(5) . ?
C16 C17 1.483(4) . ?
C18 C19 1.354(4) . ?
C21 C22 1.491(4) . ?
C23 C24 1.339(6) . ?
C26 C27 1.511(4) . ?
C28 C29 1.500(4) . ?
C30 C31 1.504(4) . ?
C41 C42 1.385(4) . ?
C41 C43 1.392(4) . ?
C42 C44 1.497(4) . ?
C43 C55 1.501(4) . ?
C45 C46 1.488(4) . ?
C47 C48 1.359(5) . ?
C50 C51 1.508(4) . ?
C52 C53 1.371(4) . ?
C56 C57 1.493(4) . ?
C58 C59 1.359(4) . ?
C61 C62 1.493(4) . ?
C63 C64 1.318(8) . ?
C66 C67 1.497(4) . ?
C68 C69 1.511(4) . ?
C70 C71 1.513(4) . ?
N42 C74 1.179(9) . ?
C74 C75 1.419(10) . ?
N43 C76 1.145(6) . ?
C76 C77 1.431(6) . ?
N44 C78 1.139(6) . ?
C78 C79 1.434(6) . ?
N45 C80 1.125(6) . ?
C80 C81 1.443(6) . ?
