#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100755.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_1100755
loop_
_publ_author_name
'Panagiotis Angaridis'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_contact_author_address
;  Chemistry Department

   University of Michigan

   930 N.University

   Ann Arbor, MI 48109, USA

;
_publ_contact_author_email       vlpec@umich.edu
_publ_contact_author_fax         '(734) 936 7628'
_publ_contact_author_name        'Vincent. L. Pecoraro'
_publ_contact_author_phone       '(734) 763 1519'
_publ_section_title
;

Multinuclear Fe(III) Complexes with Polydentate Ligands of the Family of

Dicarboxyimidazoles: Nuclearity- and Topology-Controlled Syntheses and

Magneto-Structural Correlations

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3626
_journal_page_last               3635
_journal_paper_doi               10.1021/ic0481879
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C39 H53 N4 O6 Fe), 2.5(C2 H3 N)'
_chemical_formula_sum            'C41.5 H56.75 Fe N5.25 O6'
_chemical_formula_weight         781.02
_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                109.456(4)
_cell_angle_beta                 111.060(4)
_cell_angle_gamma                90.560(4)
_cell_formula_units_Z            4
_cell_length_a                   15.1085(11)
_cell_length_b                   17.2305(13)
_cell_length_c                   18.5398(14)
_cell_measurement_reflns_used    5529
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.86
_cell_volume                     4200.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37984
_diffrn_reflns_theta_full        23.66
_diffrn_reflns_theta_max         23.66
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Blessing, R. Acta Cryst. (1995) A51 33-38

Sheldrick, G.  TWINABS  (Version 1.05), Bruker Nonius scaling and

corrections for twinned crystals University of Gottingen, Germany 2003.

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         26563
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                17077
_reflns_number_total             26563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481879si20041222_050013_2.cif
_cod_data_source_block           compound1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4200.6(5)
_cod_original_formula_sum        'C41.50 H56.75 Fe N5.25 O6'
_cod_database_code               1100755
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 0.35618(3) 0.34894(3) -0.00036(3) 0.01788(13) Uani 1 1 d . . .
Fe2 Fe 0.85982(3) 0.15413(3) 0.00497(3) 0.01790(13) Uani 1 1 d . . .
N1 N 0.34828(17) 0.23743(15) -0.09691(15) 0.0187(7) Uani 1 1 d . . .
N2 N 0.48737(17) 0.38000(15) -0.00595(14) 0.0185(7) Uani 1 1 d . . .
N3 N 0.44191(16) 0.30576(15) 0.09904(15) 0.0183(7) Uani 1 1 d . . .
N4 N 0.53955(17) 0.31498(16) 0.22321(15) 0.0227(8) Uani 1 1 d . . .
N5 N 0.85344(16) 0.19754(15) -0.09045(15) 0.0186(7) Uani 1 1 d . . .
N6 N 0.98854(16) 0.11705(15) -0.00456(14) 0.0176(7) Uani 1 1 d . . .
N7 N 0.94552(16) 0.26738(15) 0.10493(15) 0.0184(7) Uani 1 1 d . . .
N8 N 1.04549(17) 0.34832(16) 0.23154(15) 0.0227(8) Uani 1 1 d . . .
N9 N 0.6911(2) 0.1757(2) 0.3857(2) 0.0535(11) Uani 1 1 d . . .
C1 C 0.2732(2) 0.20571(19) -0.16498(18) 0.0224(9) Uani 1 1 d . . .
H1A H 0.2750 0.1532 -0.2028 0.027 Uiso 1 1 calc R . .
C2 C 0.1868(2) 0.24263(19) -0.18900(18) 0.0194(9) Uani 1 1 d . . .
C3 C 0.1802(2) 0.32431(19) -0.14499(18) 0.0191(9) Uani 1 1 d . . .
C4 C 0.0914(2) 0.35614(19) -0.17188(18) 0.0194(9) Uani 1 1 d . . .
C5 C 0.0194(2) 0.3058(2) -0.24302(19) 0.0238(9) Uani 1 1 d . . .
H5A H -0.0391 0.3269 -0.2615 0.029 Uiso 1 1 calc R . .
C6 C 0.0260(2) 0.2242(2) -0.29144(19) 0.0246(10) Uani 1 1 d . . .
C7 C 0.1109(2) 0.1946(2) -0.26215(18) 0.0213(9) Uani 1 1 d . . .
H7A H 0.1181 0.1402 -0.2925 0.026 Uiso 1 1 calc R . .
C8 C 0.0801(2) 0.4435(2) -0.1201(2) 0.0242(10) Uani 1 1 d . . .
C9 C 0.1537(2) 0.5104(2) -0.1132(2) 0.0270(10) Uani 1 1 d . . .
H9A H 0.1434 0.5100 -0.1686 0.041 Uiso 1 1 calc R . .
H9B H 0.2186 0.4988 -0.0874 0.041 Uiso 1 1 calc R . .
H9C H 0.1461 0.5652 -0.0791 0.041 Uiso 1 1 calc R . .
C10 C 0.0951(2) 0.4465(2) -0.03241(19) 0.0246(10) Uani 1 1 d . . .
H10A H 0.0900 0.5025 0.0012 0.037 Uiso 1 1 calc R . .
H10B H 0.1588 0.4327 -0.0066 0.037 Uiso 1 1 calc R . .
H10C H 0.0460 0.4061 -0.0361 0.037 Uiso 1 1 calc R . .
C11 C -0.0192(2) 0.4656(2) -0.1586(2) 0.0319(11) Uani 1 1 d . . .
H11A H -0.0245 0.5204 -0.1228 0.048 Uiso 1 1 calc R . .
H11B H -0.0682 0.4237 -0.1643 0.048 Uiso 1 1 calc R . .
H11C H -0.0288 0.4668 -0.2133 0.048 Uiso 1 1 calc R . .
C12 C -0.0568(2) 0.1766(2) -0.3741(2) 0.0341(11) Uani 1 1 d . . .
C13 C -0.0423(3) 0.0861(2) -0.4110(2) 0.0508(15) Uani 1 1 d . . .
H13A H -0.0990 0.0561 -0.4609 0.076 Uiso 1 1 calc R . .
H13B H -0.0325 0.0593 -0.3702 0.076 Uiso 1 1 calc R . .
H13C H 0.0141 0.0850 -0.4256 0.076 Uiso 1 1 calc R . .
C14 C -0.0621(3) 0.2182(3) -0.4359(2) 0.0664(16) Uani 1 1 d . . .
H14A H -0.1128 0.1863 -0.4896 0.100 Uiso 1 1 calc R . .
H14B H -0.0005 0.2201 -0.4422 0.100 Uiso 1 1 calc R . .
H14C H -0.0762 0.2750 -0.4157 0.100 Uiso 1 1 calc R . .
C15 C -0.1521(2) 0.1748(2) -0.3628(2) 0.0446(13) Uani 1 1 d . . .
H15A H -0.1661 0.2317 -0.3436 0.067 Uiso 1 1 calc R . .
H15B H -0.1477 0.1494 -0.3218 0.067 Uiso 1 1 calc R . .
H15C H -0.2034 0.1421 -0.4158 0.067 Uiso 1 1 calc R . .
C16 C 0.4314(2) 0.1935(2) -0.0855(2) 0.0245(10) Uani 1 1 d . . .
H16A H 0.4141 0.1383 -0.1305 0.029 Uiso 1 1 calc R . .
H16B H 0.4503 0.1847 -0.0322 0.029 Uiso 1 1 calc R . .
C17 C 0.5175(2) 0.24316(19) -0.0859(2) 0.0239(10) Uani 1 1 d . . .
H17A H 0.5760 0.2432 -0.0392 0.029 Uiso 1 1 calc R . .
H17B H 0.5270 0.2136 -0.1378 0.029 Uiso 1 1 calc R . .
C18 C 0.5075(2) 0.33214(19) -0.07911(18) 0.0195(9) Uani 1 1 d . . .
H18A H 0.5675 0.3594 -0.0759 0.023 Uiso 1 1 calc R . .
H18B H 0.4549 0.3326 -0.1297 0.023 Uiso 1 1 calc R . .
C19 C 0.5537(2) 0.43702(18) 0.05390(17) 0.0181(9) Uani 1 1 d . . .
H19A H 0.6123 0.4444 0.0472 0.022 Uiso 1 1 calc R . .
C20 C 0.5479(2) 0.49062(18) 0.12983(18) 0.0190(9) Uani 1 1 d . . .
C21 C 0.4603(2) 0.50018(18) 0.14065(18) 0.0190(9) Uani 1 1 d . . .
C22 C 0.4597(2) 0.55819(19) 0.21573(19) 0.0208(9) Uani 1 1 d . . .
C23 C 0.5491(2) 0.5978(2) 0.2770(2) 0.0265(10) Uani 1 1 d . . .
H23A H 0.5495 0.6354 0.3280 0.032 Uiso 1 1 calc R . .
C24 C 0.6374(2) 0.58779(19) 0.27093(19) 0.0206(9) Uani 1 1 d . . .
C25 C 0.6350(2) 0.53499(18) 0.19508(18) 0.0213(9) Uani 1 1 d . . .
H25A H 0.6933 0.5284 0.1867 0.026 Uiso 1 1 calc R . .
C26 C 0.3654(2) 0.57535(19) 0.22710(19) 0.0225(9) Uani 1 1 d . . .
C27 C 0.3067(2) 0.4958(2) 0.2158(2) 0.0316(10) Uani 1 1 d . . .
H27A H 0.3470 0.4684 0.2517 0.047 Uiso 1 1 calc R . .
H27B H 0.2844 0.4580 0.1579 0.047 Uiso 1 1 calc R . .
H27C H 0.2514 0.5102 0.2307 0.047 Uiso 1 1 calc R . .
C28 C 0.3053(2) 0.6116(2) 0.1626(2) 0.0312(11) Uani 1 1 d . . .
H28A H 0.2428 0.6189 0.1667 0.047 Uiso 1 1 calc R . .
H28B H 0.2959 0.5734 0.1069 0.047 Uiso 1 1 calc R . .
H28C H 0.3390 0.6656 0.1731 0.047 Uiso 1 1 calc R . .
C29 C 0.3821(2) 0.6385(2) 0.3133(2) 0.0380(12) Uani 1 1 d . . .
H29A H 0.4243 0.6188 0.3557 0.057 Uiso 1 1 calc R . .
H29B H 0.3206 0.6448 0.3196 0.057 Uiso 1 1 calc R . .
H29C H 0.4123 0.6924 0.3198 0.057 Uiso 1 1 calc R . .
C30 C 0.7304(2) 0.6334(2) 0.34466(19) 0.0248(10) Uani 1 1 d . . .
C31 C 0.8190(2) 0.6143(2) 0.3244(2) 0.0311(11) Uani 1 1 d . . .
H31A H 0.8148 0.6304 0.2773 0.047 Uiso 1 1 calc R . .
H31B H 0.8225 0.5547 0.3100 0.047 Uiso 1 1 calc R . .
H31C H 0.8766 0.6458 0.3727 0.047 Uiso 1 1 calc R . .
C32 C 0.7377(3) 0.6071(2) 0.4172(2) 0.0393(12) Uani 1 1 d . . .
H32A H 0.7972 0.6360 0.4646 0.059 Uiso 1 1 calc R . .
H32B H 0.7378 0.5469 0.4010 0.059 Uiso 1 1 calc R . .
H32C H 0.6827 0.6215 0.4327 0.059 Uiso 1 1 calc R . .
C33 C 0.7301(2) 0.7268(2) 0.3677(2) 0.0309(11) Uani 1 1 d . . .
H33A H 0.6740 0.7417 0.3812 0.046 Uiso 1 1 calc R . .
H33B H 0.7274 0.7426 0.3209 0.046 Uiso 1 1 calc R . .
H33C H 0.7886 0.7564 0.4160 0.046 Uiso 1 1 calc R . .
C34 C 0.2824(2) 0.2883(2) 0.0993(2) 0.0242(10) Uani 1 1 d . . .
C35 C 0.3894(2) 0.29941(18) 0.14301(19) 0.0177(9) Uani 1 1 d . . .
C36 C 0.5326(2) 0.31507(19) 0.15030(19) 0.0199(9) Uani 1 1 d . . .
H36D H 0.5861 0.3211 0.1361 0.024 Uiso 1 1 calc R . .
C37 C 0.4473(2) 0.30460(19) 0.22116(19) 0.0203(9) Uani 1 1 d . . .
C38 C 0.6308(2) 0.3259(2) 0.2925(2) 0.0361(11) Uani 1 1 d . . .
H38A H 0.6840 0.3359 0.2767 0.054 Uiso 1 1 calc R . .
H38B H 0.6360 0.2756 0.3064 0.054 Uiso 1 1 calc R . .
H38C H 0.6335 0.3736 0.3408 0.054 Uiso 1 1 calc R . .
C39 C 0.4262(2) 0.3027(2) 0.2916(2) 0.0312(10) Uani 1 1 d . . .
C40 C 0.7799(2) 0.18127(19) -0.15773(19) 0.0194(9) Uani 1 1 d . . .
H40A H 0.7834 0.2069 -0.1949 0.023 Uiso 1 1 calc R . .
C41 C 0.6911(2) 0.12720(19) -0.18276(19) 0.0188(9) Uani 1 1 d . . .
C42 C 0.6827(2) 0.07581(19) -0.13997(18) 0.0166(9) Uani 1 1 d . . .
C43 C 0.5932(2) 0.02567(18) -0.16644(18) 0.0174(9) Uani 1 1 d . . .
C44 C 0.5220(2) 0.02659(19) -0.23708(18) 0.0188(9) Uani 1 1 d . . .
H44A H 0.4630 -0.0083 -0.2562 0.023 Uiso 1 1 calc R . .
C45 C 0.5282(2) 0.07427(19) -0.28357(18) 0.0181(9) Uani 1 1 d . . .
C46 C 0.6143(2) 0.1255(2) -0.25381(19) 0.0204(9) Uani 1 1 d . . .
H46A H 0.6215 0.1604 -0.2823 0.024 Uiso 1 1 calc R . .
C47 C 0.5797(2) -0.02505(19) -0.11601(18) 0.0167(9) Uani 1 1 d . . .
C48 C 0.6537(2) -0.08788(19) -0.1098(2) 0.0248(10) Uani 1 1 d . . .
H48A H 0.6416 -0.1222 -0.0805 0.037 Uiso 1 1 calc R . .
H48B H 0.7188 -0.0571 -0.0795 0.037 Uiso 1 1 calc R . .
H48C H 0.6468 -0.1237 -0.1657 0.037 Uiso 1 1 calc R . .
C49 C 0.5946(2) 0.0333(2) -0.02904(19) 0.0245(10) Uani 1 1 d . . .
H49A H 0.5458 0.0705 -0.0322 0.037 Uiso 1 1 calc R . .
H49B H 0.6584 0.0665 -0.0028 0.037 Uiso 1 1 calc R . .
H49C H 0.5892 0.0007 0.0039 0.037 Uiso 1 1 calc R . .
C50 C 0.4799(2) -0.0751(2) -0.15655(19) 0.0241(10) Uani 1 1 d . . .
H50A H 0.4740 -0.1083 -0.1242 0.036 Uiso 1 1 calc R . .
H50B H 0.4693 -0.1121 -0.2130 0.036 Uiso 1 1 calc R . .
H50C H 0.4320 -0.0371 -0.1586 0.036 Uiso 1 1 calc R . .
C51 C 0.4464(2) 0.0668(2) -0.36417(19) 0.0243(10) Uani 1 1 d . . .
C52 C 0.4628(2) 0.1340(2) -0.3962(2) 0.0294(11) Uani 1 1 d . . .
H52A H 0.4702 0.1890 -0.3541 0.044 Uiso 1 1 calc R . .
H52B H 0.4077 0.1283 -0.4469 0.044 Uiso 1 1 calc R . .
H52C H 0.5209 0.1282 -0.4082 0.044 Uiso 1 1 calc R . .
C53 C 0.4377(3) -0.0189(2) -0.4301(2) 0.0348(11) Uani 1 1 d . . .
H53A H 0.3800 -0.0273 -0.4798 0.052 Uiso 1 1 calc R . .
H53B H 0.4333 -0.0625 -0.4081 0.052 Uiso 1 1 calc R . .
H53C H 0.4943 -0.0213 -0.4445 0.052 Uiso 1 1 calc R . .
C54 C 0.3514(2) 0.0755(2) -0.3507(2) 0.0358(11) Uani 1 1 d . . .
H54A H 0.3584 0.1284 -0.3059 0.054 Uiso 1 1 calc R . .
H54B H 0.3353 0.0293 -0.3357 0.054 Uiso 1 1 calc R . .
H54C H 0.3000 0.0744 -0.4018 0.054 Uiso 1 1 calc R . .
C55 C 0.9398(2) 0.2480(2) -0.07906(19) 0.0224(9) Uani 1 1 d . . .
H55A H 0.9643 0.2921 -0.0233 0.027 Uiso 1 1 calc R . .
H55B H 0.9232 0.2752 -0.1206 0.027 Uiso 1 1 calc R . .
C56 C 1.0188(2) 0.1935(2) -0.0885(2) 0.0271(10) Uani 1 1 d . . .
H56A H 1.0200 0.1828 -0.1440 0.033 Uiso 1 1 calc R . .
H56B H 1.0816 0.2254 -0.0469 0.033 Uiso 1 1 calc R . .
C57 C 1.0068(2) 0.10990(19) -0.07845(18) 0.0207(9) Uani 1 1 d . . .
H57A H 0.9528 0.0724 -0.1279 0.025 Uiso 1 1 calc R . .
H57B H 1.0656 0.0842 -0.0758 0.025 Uiso 1 1 calc R . .
C58 C 1.0549(2) 0.10315(18) 0.05538(18) 0.0178(9) Uani 1 1 d . . .
H58A H 1.1131 0.0914 0.0482 0.021 Uiso 1 1 calc R . .
C59 C 1.0502(2) 0.10356(19) 0.13167(19) 0.0181(9) Uani 1 1 d . . .
C60 C 0.9631(2) 0.10075(19) 0.14273(18) 0.0190(9) Uani 1 1 d . . .
C61 C 0.9637(2) 0.0964(2) 0.21804(18) 0.0210(9) Uani 1 1 d . . .
C62 C 1.0507(2) 0.0993(2) 0.27750(19) 0.0229(9) Uani 1 1 d . . .
H62A H 1.0512 0.0976 0.3284 0.027 Uiso 1 1 calc R . .
C63 C 1.1396(2) 0.10453(19) 0.26964(19) 0.0207(9) Uani 1 1 d . . .
C64 C 1.1377(2) 0.10399(19) 0.19586(18) 0.0195(9) Uani 1 1 d . . .
H64A H 1.1957 0.1039 0.1868 0.023 Uiso 1 1 calc R . .
C65 C 0.8691(2) 0.0855(2) 0.2316(2) 0.0256(10) Uani 1 1 d . . .
C66 C 0.8861(2) 0.0828(2) 0.3162(2) 0.0418(11) Uani 1 1 d . . .
H66A H 0.9228 0.1356 0.3590 0.063 Uiso 1 1 calc R . .
H66B H 0.9222 0.0372 0.3238 0.063 Uiso 1 1 calc R . .
H66C H 0.8244 0.0736 0.3204 0.063 Uiso 1 1 calc R . .
C67 C 0.8131(2) 0.1589(2) 0.2233(2) 0.0284(10) Uani 1 1 d . . .
H67A H 0.7560 0.1534 0.2356 0.043 Uiso 1 1 calc R . .
H67B H 0.7937 0.1582 0.1666 0.043 Uiso 1 1 calc R . .
H67C H 0.8542 0.2115 0.2623 0.043 Uiso 1 1 calc R . .
C68 C 0.8067(2) 0.0040(2) 0.1655(2) 0.0301(10) Uani 1 1 d . . .
H68A H 0.8402 -0.0431 0.1720 0.045 Uiso 1 1 calc R . .
H68B H 0.7942 0.0051 0.1102 0.045 Uiso 1 1 calc R . .
H68C H 0.7457 -0.0020 0.1720 0.045 Uiso 1 1 calc R . .
C69 C 1.2328(2) 0.1124(2) 0.34328(19) 0.0236(10) Uani 1 1 d . . .
C70 C 1.3203(2) 0.1071(2) 0.3201(2) 0.0291(11) Uani 1 1 d . . .
H70A H 1.3280 0.1532 0.3019 0.044 Uiso 1 1 calc R . .
H70B H 1.3115 0.0541 0.2750 0.044 Uiso 1 1 calc R . .
H70C H 1.3777 0.1108 0.3684 0.044 Uiso 1 1 calc R . .
C71 C 1.2471(2) 0.1959(2) 0.4119(2) 0.0417(13) Uani 1 1 d . . .
H71A H 1.3071 0.2020 0.4588 0.063 Uiso 1 1 calc R . .
H71B H 1.1934 0.1987 0.4300 0.063 Uiso 1 1 calc R . .
H71C H 1.2500 0.2408 0.3910 0.063 Uiso 1 1 calc R . .
C72 C 1.2251(3) 0.0407(2) 0.3740(2) 0.0507(13) Uani 1 1 d . . .
H72A H 1.2066 -0.0125 0.3273 0.076 Uiso 1 1 calc R . .
H72B H 1.1765 0.0482 0.3984 0.076 Uiso 1 1 calc R . .
H72C H 1.2872 0.0407 0.4159 0.076 Uiso 1 1 calc R . .
C73 C 0.7876(2) 0.28351(19) 0.1060(2) 0.0221(9) Uani 1 1 d . . .
C74 C 0.8933(2) 0.30593(19) 0.15063(19) 0.0182(9) Uani 1 1 d . . .
C75 C 1.0369(2) 0.2962(2) 0.1563(2) 0.0265(10) Uani 1 1 d . . .
H75A H 1.0899 0.2814 0.1413 0.032 Uiso 1 1 calc R . .
C76 C 0.9532(2) 0.3554(2) 0.2281(2) 0.0247(10) Uani 1 1 d . . .
C77 C 1.1372(2) 0.3884(2) 0.3002(2) 0.0377(12) Uani 1 1 d . . .
H77A H 1.1412 0.3741 0.3481 0.057 Uiso 1 1 calc R . .
H77B H 1.1417 0.4489 0.3152 0.057 Uiso 1 1 calc R . .
H77C H 1.1899 0.3690 0.2833 0.057 Uiso 1 1 calc R . .
C78 C 0.9325(2) 0.4058(2) 0.3011(2) 0.0345(11) Uani 1 1 d . . .
C79 C 0.6205(3) 0.2498(3) 0.4939(2) 0.0542(14) Uani 1 1 d . . .
H79A H 0.5571 0.2626 0.4658 0.081 Uiso 1 1 calc R . .
H79B H 0.6629 0.3015 0.5337 0.081 Uiso 1 1 calc R . .
H79C H 0.6145 0.2133 0.5232 0.081 Uiso 1 1 calc R . .
C80 C 0.6603(3) 0.2085(2) 0.4335(2) 0.0355(11) Uani 1 1 d . . .
O1 O 0.25470(13) 0.37327(12) -0.08048(12) 0.0187(6) Uani 1 1 d . . .
O2 O 0.37858(14) 0.45842(13) 0.07961(12) 0.0213(6) Uani 1 1 d . . .
O3 O 0.25546(14) 0.29811(13) 0.03071(13) 0.0225(6) Uani 1 1 d . . .
O4 O 0.22969(14) 0.26991(14) 0.13153(14) 0.0286(7) Uani 1 1 d . . .
O5 O 0.33391(15) 0.28925(14) 0.27838(14) 0.0341(7) Uani 1 1 d . . .
H5B H 0.3003 0.2825 0.2289 0.041 Uiso 1 1 calc R . .
O6 O 0.48752(18) 0.31283(18) 0.35869(15) 0.0530(9) Uani 1 1 d . . .
O7 O 0.75739(14) 0.07178(12) -0.07689(12) 0.0198(6) Uani 1 1 d . . .
O8 O 0.88108(14) 0.10091(12) 0.08323(12) 0.0192(6) Uani 1 1 d . . .
O9 O 0.75918(14) 0.22582(13) 0.03679(13) 0.0224(6) Uani 1 1 d . . .
O10 O 0.73494(14) 0.32347(13) 0.14012(14) 0.0286(7) Uani 1 1 d . . .
O11 O 0.84080(15) 0.40650(14) 0.28813(14) 0.0370(8) Uani 1 1 d . . .
H11D H 0.8074 0.3780 0.2384 0.055 Uiso 1 1 calc R . .
O12 O 0.99534(18) 0.4427(2) 0.36780(16) 0.0635(11) Uani 1 1 d . . .
C96 C 0.22811(14) 0.5805(6) 0.45860(19) 0.080(3) Uani 0.50 1 d PDU A 1
H96A H 0.2836 0.5564 0.4847 0.121 Uiso 0.50 1 calc PR A 1
H96B H 0.2501 0.6342 0.4586 0.121 Uiso 0.50 1 calc PR A 1
H96C H 0.1925 0.5428 0.4014 0.121 Uiso 0.50 1 calc PR A 1
C97 C 0.1643(4) 0.5930(9) 0.5060(5) 0.039(4) Uani 0.50 1 d PDU A 1
N97 N 0.0984(2) 0.6073(7) 0.5238(3) 0.030(3) Uani 0.50 1 d PDU A 1
C98 C 0.1302(2) 0.6028(4) 0.52149(17) 0.058(3) Uani 0.50 1 d PDU B 2
H98A H 0.1702 0.5749 0.5570 0.087 Uiso 0.50 1 calc PR B 2
H98B H 0.0636 0.5753 0.4964 0.087 Uiso 0.50 1 calc PR B 2
H98C H 0.1336 0.6612 0.5548 0.087 Uiso 0.50 1 calc PR B 2
C99 C 0.1616(4) 0.5987(5) 0.4625(3) 0.044(2) Uani 0.50 1 d PDU B 2
N98 N 0.1734(4) 0.6063(4) 0.3978(2) 0.079(3) Uani 0.50 1 d PDU B 2
N95 N 0.46050(11) 0.4955(6) 0.4981(4) 0.130(6) Uani 0.50 1 d PDU . 1
C95 C 0.46050(11) 0.4955(6) 0.4981(4) 0.130(6) Uani 0.50 1 d PU . 2
C94 C 0.35754(15) 0.5023(8) 0.4774(5) 0.148(6) Uani 0.50 1 d PDU . 2
H94A H 0.3312 0.4702 0.5018 0.222 Uiso 0.50 1 calc PR . 2
H94B H 0.3233 0.4803 0.4171 0.222 Uiso 0.50 1 calc PR . 2
H94C H 0.3498 0.5608 0.4997 0.222 Uiso 0.50 1 calc PR . 2
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
O1 Fe1 O2 92.88(9) . . ?
O1 Fe1 O3 88.61(9) . . ?
O2 Fe1 O3 96.79(9) . . ?
O1 Fe1 N2 110.55(10) . . ?
O2 Fe1 N2 86.47(9) . . ?
O3 Fe1 N2 160.44(10) . . ?
O1 Fe1 N1 86.27(9) . . ?
O2 Fe1 N1 169.19(11) . . ?
O3 Fe1 N1 93.96(9) . . ?
N2 Fe1 N1 83.75(10) . . ?
O1 Fe1 N3 163.95(10) . . ?
O2 Fe1 N3 89.44(9) . . ?
O3 Fe1 N3 75.34(9) . . ?
N2 Fe1 N3 85.43(10) . . ?
N1 Fe1 N3 94.35(9) . . ?
O7 Fe2 O8 93.26(9) . . ?
O7 Fe2 O9 88.48(8) . . ?
O8 Fe2 O9 96.86(9) . . ?
O7 Fe2 N6 108.59(9) . . ?
O8 Fe2 N6 86.63(10) . . ?
O9 Fe2 N6 162.41(8) . . ?
O7 Fe2 N5 85.84(9) . . ?
O8 Fe2 N5 168.85(10) . . ?
O9 Fe2 N5 94.23(10) . . ?
N6 Fe2 N5 83.13(10) . . ?
O7 Fe2 N7 163.97(10) . . ?
O8 Fe2 N7 89.24(9) . . ?
O9 Fe2 N7 75.50(8) . . ?
N6 Fe2 N7 87.36(9) . . ?
N5 Fe2 N7 94.69(10) . . ?
C1 N1 C16 118.6(3) . . ?
C1 N1 Fe1 123.4(2) . . ?
C16 N1 Fe1 118.05(17) . . ?
C19 N2 C18 118.0(3) . . ?
C19 N2 Fe1 122.7(2) . . ?
C18 N2 Fe1 119.24(17) . . ?
C36 N3 C35 105.1(3) . . ?
C36 N3 Fe1 138.9(2) . . ?
C35 N3 Fe1 108.97(19) . . ?
C36 N4 C37 107.9(2) . . ?
C36 N4 C38 123.9(3) . . ?
C37 N4 C38 128.2(3) . . ?
C40 N5 C55 118.4(3) . . ?
C40 N5 Fe2 123.9(2) . . ?
C55 N5 Fe2 117.63(18) . . ?
C58 N6 C57 118.3(3) . . ?
C58 N6 Fe2 121.6(2) . . ?
C57 N6 Fe2 120.09(19) . . ?
C75 N7 C74 104.4(2) . . ?
C75 N7 Fe2 139.2(2) . . ?
C74 N7 Fe2 109.95(18) . . ?
C75 N8 C76 106.1(2) . . ?
C75 N8 C77 124.3(3) . . ?
C76 N8 C77 129.6(3) . . ?
N1 C1 C2 126.2(3) . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 C1 122.4(2) . . ?
C7 C2 C1 116.9(3) . . ?
O1 C3 C2 121.3(3) . . ?
O1 C3 C4 119.6(3) . . ?
C2 C3 C4 119.1(2) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C8 122.8(3) . . ?
C3 C4 C8 119.8(2) . . ?
C4 C5 C6 124.6(3) . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 C12 123.9(3) . . ?
C5 C6 C12 119.6(3) . . ?
C6 C7 C2 121.7(3) . . ?
C11 C8 C9 107.3(3) . . ?
C11 C8 C4 111.9(2) . . ?
C9 C8 C4 111.0(3) . . ?
C11 C8 C10 108.3(3) . . ?
C9 C8 C10 109.0(2) . . ?
C4 C8 C10 109.3(3) . . ?
C14 C12 C15 109.8(3) . . ?
C14 C12 C6 109.3(3) . . ?
C15 C12 C6 110.9(3) . . ?
C14 C12 C13 107.8(3) . . ?
C15 C12 C13 107.4(3) . . ?
C6 C12 C13 111.6(3) . . ?
N1 C16 C17 111.4(3) . . ?
C18 C17 C16 115.4(3) . . ?
N2 C18 C17 112.4(3) . . ?
N2 C19 C20 126.5(3) . . ?
C21 C20 C25 120.1(3) . . ?
C21 C20 C19 122.8(2) . . ?
C25 C20 C19 117.1(3) . . ?
O2 C21 C20 120.2(3) . . ?
O2 C21 C22 120.1(3) . . ?
C20 C21 C22 119.6(2) . . ?
C23 C22 C21 116.0(3) . . ?
C23 C22 C26 122.9(3) . . ?
C21 C22 C26 121.1(2) . . ?
C24 C23 C22 126.6(3) . . ?
C25 C24 C23 115.8(3) . . ?
C25 C24 C30 123.4(3) . . ?
C23 C24 C30 120.8(3) . . ?
C24 C25 C20 121.7(3) . . ?
C22 C26 C29 112.0(2) . . ?
C22 C26 C27 111.8(3) . . ?
C29 C26 C27 107.4(3) . . ?
C22 C26 C28 109.0(3) . . ?
C29 C26 C28 107.8(3) . . ?
C27 C26 C28 108.8(2) . . ?
C33 C30 C32 110.9(3) . . ?
C33 C30 C31 106.9(3) . . ?
C32 C30 C31 108.7(3) . . ?
C33 C30 C24 109.1(3) . . ?
C32 C30 C24 109.1(3) . . ?
C31 C30 C24 112.2(3) . . ?
O4 C34 O3 126.6(3) . . ?
O4 C34 C35 119.6(3) . . ?
O3 C34 C35 113.9(3) . . ?
N3 C35 C37 111.1(3) . . ?
N3 C35 C34 116.4(3) . . ?
C37 C35 C34 132.5(3) . . ?
N4 C36 N3 111.9(3) . . ?
C35 C37 N4 104.1(3) . . ?
C35 C37 C39 132.2(3) . . ?
N4 C37 C39 123.7(3) . . ?
O6 C39 O5 120.6(4) . . ?
O6 C39 C37 123.3(3) . . ?
O5 C39 C37 116.1(3) . . ?
N5 C40 C41 126.2(3) . . ?
C46 C41 C42 120.4(3) . . ?
C46 C41 C40 117.5(3) . . ?
C42 C41 C40 122.1(3) . . ?
O7 C42 C41 120.8(3) . . ?
O7 C42 C43 119.8(3) . . ?
C41 C42 C43 119.4(3) . . ?
C44 C43 C42 116.6(3) . . ?
C44 C43 C47 123.1(3) . . ?
C42 C43 C47 120.3(3) . . ?
C43 C44 C45 125.9(3) . . ?
C46 C45 C44 116.0(3) . . ?
C46 C45 C51 122.3(3) . . ?
C44 C45 C51 121.6(3) . . ?
C45 C46 C41 121.5(3) . . ?
C50 C47 C49 109.0(3) . . ?
C50 C47 C43 111.2(2) . . ?
C49 C47 C43 109.6(3) . . ?
C50 C47 C48 107.6(3) . . ?
C49 C47 C48 109.0(2) . . ?
C43 C47 C48 110.3(3) . . ?
C52 C51 C45 112.0(3) . . ?
C52 C51 C53 108.7(3) . . ?
C45 C51 C53 108.9(3) . . ?
C52 C51 C54 107.6(3) . . ?
C45 C51 C54 110.1(3) . . ?
C53 C51 C54 109.5(3) . . ?
N5 C55 C56 110.9(3) . . ?
C57 C56 C55 115.0(3) . . ?
N6 C57 C56 113.3(3) . . ?
N6 C58 C59 127.2(3) . . ?
C60 C59 C64 120.4(3) . . ?
C60 C59 C58 122.3(3) . . ?
C64 C59 C58 117.3(3) . . ?
O8 C60 C59 120.7(3) . . ?
O8 C60 C61 120.4(3) . . ?
C59 C60 C61 118.9(3) . . ?
C62 C61 C60 117.3(3) . . ?
C62 C61 C65 121.0(3) . . ?
C60 C61 C65 121.6(3) . . ?
C61 C62 C63 125.4(3) . . ?
C64 C63 C62 116.8(3) . . ?
C64 C63 C69 123.1(3) . . ?
C62 C63 C69 120.0(3) . . ?
C63 C64 C59 121.1(3) . . ?
C66 C65 C68 108.5(3) . . ?
C66 C65 C67 107.3(3) . . ?
C68 C65 C67 108.9(3) . . ?
C66 C65 C61 113.0(3) . . ?
C68 C65 C61 109.0(3) . . ?
C67 C65 C61 110.2(3) . . ?
C71 C69 C70 108.5(3) . . ?
C71 C69 C63 108.9(3) . . ?
C70 C69 C63 112.4(3) . . ?
C71 C69 C72 110.3(3) . . ?
C70 C69 C72 107.8(3) . . ?
C63 C69 C72 109.0(3) . . ?
O9 C73 O10 125.9(3) . . ?
O9 C73 C74 115.8(3) . . ?
O10 C73 C74 118.3(3) . . ?
C76 C74 N7 110.2(3) . . ?
C76 C74 C73 135.1(3) . . ?
N7 C74 C73 114.6(2) . . ?
N7 C75 N8 112.6(3) . . ?
C74 C76 N8 106.6(3) . . ?
C74 C76 C78 130.8(3) . . ?
N8 C76 C78 122.4(3) . . ?
O12 C78 O11 122.4(3) . . ?
O12 C78 C76 122.3(3) . . ?
O11 C78 C76 115.3(3) . . ?
N9 C80 C79 179.6(5) . . ?
C3 O1 Fe1 131.0(2) . . ?
C21 O2 Fe1 128.25(19) . . ?
C34 O3 Fe1 119.10(19) . . ?
C42 O7 Fe2 130.7(2) . . ?
C60 O8 Fe2 128.6(2) . . ?
C73 O9 Fe2 117.99(19) . . ?
N97 C97 C96 160.9(11) . . ?
N98 C99 C98 164.2(7) . . ?
N95 N95 C94 161.0(15) 2_666 . ?
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 O1 1.877(2) . ?
Fe1 O2 1.907(2) . ?
Fe1 O3 2.087(2) . ?
Fe1 N2 2.095(3) . ?
Fe1 N1 2.112(2) . ?
Fe1 N3 2.201(3) . ?
Fe2 O7 1.8831(18) . ?
Fe2 O8 1.899(2) . ?
Fe2 O9 2.093(2) . ?
Fe2 N6 2.102(3) . ?
Fe2 N5 2.112(3) . ?
Fe2 N7 2.176(2) . ?
N1 C1 1.295(3) . ?
N1 C16 1.459(4) . ?
N2 C19 1.287(3) . ?
N2 C18 1.473(4) . ?
N3 C36 1.329(4) . ?
N3 C35 1.352(4) . ?
N4 C36 1.318(4) . ?
N4 C37 1.389(4) . ?
N4 C38 1.466(4) . ?
N5 C40 1.279(3) . ?
N5 C55 1.470(4) . ?
N6 C58 1.296(4) . ?
N6 C57 1.458(4) . ?
N7 C75 1.336(4) . ?
N7 C74 1.377(4) . ?
N8 C75 1.342(4) . ?
N8 C76 1.382(4) . ?
N8 C77 1.464(4) . ?
N9 C80 1.136(5) . ?
C1 C2 1.447(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.398(4) . ?
C3 O1 1.323(3) . ?
C3 C4 1.438(4) . ?
C4 C5 1.364(4) . ?
C4 C8 1.541(4) . ?
C5 C6 1.421(4) . ?
C6 C7 1.377(4) . ?
C6 C12 1.533(4) . ?
C8 C11 1.526(4) . ?
C8 C9 1.535(5) . ?
C8 C10 1.541(5) . ?
C12 C14 1.521(6) . ?
C12 C15 1.528(5) . ?
C12 C13 1.535(5) . ?
C16 C17 1.553(5) . ?
C17 C18 1.510(5) . ?
C19 C20 1.437(4) . ?
C20 C21 1.410(5) . ?
C20 C25 1.414(4) . ?
C21 O2 1.327(3) . ?
C21 C22 1.421(4) . ?
C22 C23 1.394(4) . ?
C22 C26 1.531(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.384(4) . ?
C24 C30 1.531(4) . ?
C26 C29 1.532(4) . ?
C26 C27 1.536(5) . ?
C26 C28 1.541(5) . ?
C30 C33 1.522(5) . ?
C30 C32 1.526(5) . ?
C30 C31 1.527(5) . ?
C34 O4 1.247(4) . ?
C34 O3 1.258(4) . ?
C34 C35 1.503(4) . ?
C35 C37 1.369(4) . ?
C37 C39 1.461(5) . ?
C39 O6 1.209(4) . ?
C39 O5 1.329(4) . ?
C40 C41 1.457(4) . ?
C41 C46 1.399(4) . ?
C41 C42 1.403(5) . ?
C42 O7 1.324(3) . ?
C42 C43 1.425(4) . ?
C43 C44 1.369(4) . ?
C43 C47 1.536(5) . ?
C44 C45 1.398(5) . ?
C45 C46 1.383(4) . ?
C45 C51 1.523(4) . ?
C47 C50 1.520(4) . ?
C47 C49 1.522(4) . ?
C47 C48 1.565(4) . ?
C51 C52 1.521(5) . ?
C51 C53 1.540(4) . ?
C51 C54 1.544(5) . ?
C55 C56 1.549(5) . ?
C56 C57 1.530(5) . ?
C58 C59 1.439(5) . ?
C59 C60 1.405(5) . ?
C59 C64 1.424(4) . ?
C60 O8 1.331(3) . ?
C60 C61 1.420(5) . ?
C61 C62 1.366(4) . ?
C61 C65 1.558(5) . ?
C62 C63 1.407(5) . ?
C63 C64 1.355(5) . ?
C63 C69 1.535(4) . ?
C65 C66 1.512(5) . ?
C65 C68 1.537(4) . ?
C65 C67 1.548(5) . ?
C69 C71 1.520(5) . ?
C69 C70 1.526(5) . ?
C69 C72 1.543(5) . ?
C73 O9 1.251(3) . ?
C73 O10 1.260(4) . ?
C73 C74 1.487(4) . ?
C74 C76 1.358(4) . ?
C76 C78 1.486(5) . ?
C78 O12 1.206(4) . ?
C78 O11 1.320(4) . ?
C79 C80 1.442(6) . ?
C96 C97 1.496(7) . ?
C97 N97 1.160(6) . ?
C98 C99 1.322(5) . ?
C99 N98 1.322(6) . ?
N95 N95 1.176(6) 2_666 ?
N95 C94 1.478(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O4 0.84 1.67 2.511(3) 177.8 .
O11 H11D O10 0.84 1.68 2.514(3) 176.4 .
