#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100758.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_1100758
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         'C104 H145 N8 O10 Fe3, 2.5(C2H3N)'
_chemical_formula_sum            'C109 H152.5 Fe3 N10.5 O10'
_chemical_formula_weight         1937.46
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.552(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.567(5)
_cell_length_b                   15.983(3)
_cell_length_c                   26.753(5)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.81
_cell_volume                     10995(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            130850
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

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

Sheldrick, G.  SADABS (Version 2.10) Bruker/Siemens area

detector absorption and other corrections, University of

Gottingen, Germany 2003.

;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         27591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0439
_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)+(0.0595P)²+7.3751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                20240
_reflns_number_total             27591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481879si20041222_050013_1.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        10996(3)
_cod_original_formula_sum        'C109 H152.50 Fe3 N10.50 O10'
_cod_database_code               1100758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.253826(8) -0.104428(13) 0.381267(8) 0.02017(5) Uani 1 1 d . . .
Fe2 Fe 0.295893(8) 0.192627(13) 0.251927(7) 0.01848(4) Uani 1 1 d . . .
Fe3 Fe 0.257387(8) 0.239892(13) 0.477492(7) 0.01822(4) Uani 1 1 d . . .
N1 N 0.25692(5) -0.19799(8) 0.32457(5) 0.0227(3) Uani 1 1 d . . .
N2 N 0.33460(5) -0.13217(8) 0.40569(5) 0.0235(3) Uani 1 1 d . . .
N3 N 0.31611(5) 0.13673(8) 0.18770(4) 0.0196(3) Uani 1 1 d . . .
N4 N 0.37715(5) 0.18399(8) 0.28873(4) 0.0222(3) Uani 1 1 d . . .
N5 N 0.17497(5) 0.23585(8) 0.45817(4) 0.0222(3) Uani 1 1 d . . .
N6 N 0.25231(5) 0.22283(8) 0.55395(4) 0.0196(3) Uani 1 1 d . . .
N7 N 0.27555(5) 0.19736(7) 0.32337(4) 0.0204(3) Uani 1 1 d . . .
N8 N 0.26106(5) 0.21375(8) 0.40130(4) 0.0204(3) Uani 1 1 d . . .
O1 O 0.18087(4) -0.10281(7) 0.35272(4) 0.0260(2) Uani 1 1 d . . .
O2 O 0.24700(4) -0.17240(6) 0.43788(4) 0.0227(2) Uani 1 1 d . . .
O3 O 0.22847(4) 0.20703(7) 0.20744(4) 0.0226(2) Uani 1 1 d . . .
O4 O 0.30875(4) 0.30941(6) 0.24965(4) 0.0223(2) Uani 1 1 d . . .
O5 O 0.25020(4) 0.35702(6) 0.46706(4) 0.0213(2) Uani 1 1 d . . .
O6 O 0.33053(4) 0.24325(7) 0.50281(4) 0.0234(2) Uani 1 1 d . . .
O7 O 0.26907(4) -0.02574(6) 0.32503(4) 0.0248(2) Uani 1 1 d . . .
O8 O 0.28706(4) 0.06512(6) 0.26939(4) 0.0225(2) Uani 1 1 d . . .
O9 O 0.25900(4) -0.00520(6) 0.42880(4) 0.0259(2) Uani 1 1 d . . .
O10 O 0.25470(4) 0.10820(6) 0.47449(4) 0.0238(2) Uani 1 1 d . . .
C1 C 0.21708(6) -0.22326(9) 0.29005(6) 0.0247(3) Uani 1 1 d . . .
H1A H 0.2237 -0.2634 0.2663 0.030 Uiso 1 1 calc R . .
C2 C 0.16365(6) -0.19839(9) 0.28280(6) 0.0244(3) Uani 1 1 d . . .
C3 C 0.14743(6) -0.13844(10) 0.31430(6) 0.0241(3) Uani 1 1 d . . .
C4 C 0.09369(6) -0.11702(10) 0.30293(6) 0.0265(3) Uani 1 1 d . . .
C5 C 0.06089(6) -0.15314(11) 0.25999(6) 0.0296(4) Uani 1 1 d . . .
H5A H 0.0252 -0.1377 0.2520 0.036 Uiso 1 1 calc R . .
C6 C 0.07641(6) -0.21093(10) 0.22731(6) 0.0282(4) Uani 1 1 d . . .
C7 C 0.12796(6) -0.23308(10) 0.24001(6) 0.0271(4) Uani 1 1 d . . .
H7A H 0.1398 -0.2730 0.2193 0.033 Uiso 1 1 calc R . .
C8 C 0.07420(6) -0.05530(11) 0.33754(6) 0.0320(4) Uani 1 1 d . . .
C9 C 0.10044(8) 0.02988(12) 0.33767(8) 0.0448(5) Uani 1 1 d . . .
H9A H 0.0877 0.0684 0.3602 0.067 Uiso 1 1 calc R . .
H9B H 0.0922 0.0524 0.3025 0.067 Uiso 1 1 calc R . .
H9C H 0.1382 0.0234 0.3504 0.067 Uiso 1 1 calc R . .
C10 C 0.08565(8) -0.09024(14) 0.39271(7) 0.0455(5) Uani 1 1 d . . .
H10A H 0.1233 -0.0969 0.4063 0.068 Uiso 1 1 calc R . .
H10B H 0.0686 -0.1447 0.3923 0.068 Uiso 1 1 calc R . .
H10C H 0.0724 -0.0514 0.4147 0.068 Uiso 1 1 calc R . .
C11 C 0.01515(7) -0.04097(13) 0.31957(7) 0.0419(5) Uani 1 1 d . . .
H11A H 0.0043 -0.0029 0.3436 0.063 Uiso 1 1 calc R . .
H11B H -0.0030 -0.0946 0.3187 0.063 Uiso 1 1 calc R . .
H11C H 0.0065 -0.0163 0.2849 0.063 Uiso 1 1 calc R . .
C12 C 0.03718(6) -0.24426(11) 0.17927(6) 0.0326(4) Uani 1 1 d . . .
C13 C 0.05970(8) -0.31332(13) 0.15202(7) 0.0451(5) Uani 1 1 d . . .
H13A H 0.0716 -0.3596 0.1761 0.068 Uiso 1 1 calc R . .
H13B H 0.0891 -0.2912 0.1401 0.068 Uiso 1 1 calc R . .
H13C H 0.0328 -0.3335 0.1223 0.068 Uiso 1 1 calc R . .
C14 C 0.02153(8) -0.17239(13) 0.14084(7) 0.0451(5) Uani 1 1 d . . .
H14A H -0.0046 -0.1921 0.1104 0.068 Uiso 1 1 calc R . .
H14B H 0.0522 -0.1524 0.1303 0.068 Uiso 1 1 calc R . .
H14C H 0.0070 -0.1266 0.1571 0.068 Uiso 1 1 calc R . .
C15 C -0.01100(7) -0.27777(14) 0.19363(7) 0.0457(5) Uani 1 1 d . . .
H15A H -0.0360 -0.2979 0.1625 0.068 Uiso 1 1 calc R . .
H15B H -0.0269 -0.2330 0.2094 0.068 Uiso 1 1 calc R . .
H15C H -0.0011 -0.3240 0.2182 0.068 Uiso 1 1 calc R . .
C16 C 0.30743(6) -0.22965(10) 0.32003(6) 0.0279(4) Uani 1 1 d . . .
H16A H 0.3022 -0.2641 0.2884 0.033 Uiso 1 1 calc R . .
H16B H 0.3225 -0.2660 0.3500 0.033 Uiso 1 1 calc R . .
C17 C 0.34536(6) -0.15935(10) 0.31773(6) 0.0278(4) Uani 1 1 d . . .
H17A H 0.3274 -0.1169 0.2925 0.033 Uiso 1 1 calc R . .
H17B H 0.3745 -0.1823 0.3050 0.033 Uiso 1 1 calc R . .
C18 C 0.36758(6) -0.11639(10) 0.37016(6) 0.0274(4) Uani 1 1 d . . .
H18A H 0.4031 -0.1377 0.3856 0.033 Uiso 1 1 calc R . .
H18B H 0.3700 -0.0554 0.3649 0.033 Uiso 1 1 calc R . .
C19 C 0.35651(6) -0.16886(10) 0.44831(6) 0.0258(3) Uani 1 1 d . . .
H19A H 0.3927 -0.1795 0.4542 0.031 Uiso 1 1 calc R . .
C20 C 0.33233(6) -0.19570(10) 0.48821(5) 0.0244(3) Uani 1 1 d . . .
C21 C 0.36562(6) -0.22604(10) 0.53431(6) 0.0288(4) Uani 1 1 d . . .
H21A H 0.4019 -0.2298 0.5370 0.035 Uiso 1 1 calc R . .
C22 C 0.34681(7) -0.25018(10) 0.57528(6) 0.0308(4) Uani 1 1 d . . .
C23 C 0.29308(7) -0.24271(10) 0.56949(6) 0.0302(4) Uani 1 1 d . . .
H23A H 0.2797 -0.2584 0.5979 0.036 Uiso 1 1 calc R . .
C24 C 0.25826(6) -0.21414(10) 0.52547(6) 0.0254(3) Uani 1 1 d . . .
C25 C 0.27836(6) -0.19255(9) 0.48229(5) 0.0228(3) Uani 1 1 d . . .
C26 C 0.38176(7) -0.28198(13) 0.62611(6) 0.0405(5) Uani 1 1 d . . .
C27 C 0.36566(10) -0.37132(14) 0.63664(8) 0.0578(6) Uani 1 1 d . . .
H27A H 0.3692 -0.4082 0.6085 0.087 Uiso 1 1 calc R . .
H27B H 0.3294 -0.3712 0.6389 0.087 Uiso 1 1 calc R . .
H27C H 0.3881 -0.3915 0.6693 0.087 Uiso 1 1 calc R . .
C28 C 0.37565(9) -0.22527(15) 0.67049(7) 0.0542(6) Uani 1 1 d . . .
H28A H 0.3980 -0.2457 0.7031 0.081 Uiso 1 1 calc R . .
H28B H 0.3393 -0.2259 0.6725 0.081 Uiso 1 1 calc R . .
H28C H 0.3857 -0.1680 0.6642 0.081 Uiso 1 1 calc R . .
C29 C 0.43879(8) -0.28303(17) 0.62447(8) 0.0594(7) Uani 1 1 d . . .
H29A H 0.4429 -0.3192 0.5962 0.089 Uiso 1 1 calc R . .
H29B H 0.4601 -0.3044 0.6573 0.089 Uiso 1 1 calc R . .
H29C H 0.4499 -0.2261 0.6188 0.089 Uiso 1 1 calc R . .
C30 C 0.20061(6) -0.20157(11) 0.52257(6) 0.0321(4) Uani 1 1 d . . .
C31 C 0.18674(7) -0.23131(15) 0.57204(7) 0.0475(5) Uani 1 1 d . . .
H31A H 0.1966 -0.2902 0.5783 0.071 Uiso 1 1 calc R . .
H31B H 0.1492 -0.2254 0.5680 0.071 Uiso 1 1 calc R . .
H31C H 0.2055 -0.1974 0.6013 0.071 Uiso 1 1 calc R . .
C32 C 0.16689(7) -0.25180(12) 0.47740(7) 0.0376(4) Uani 1 1 d . . .
H32A H 0.1717 -0.2299 0.4447 0.056 Uiso 1 1 calc R . .
H32B H 0.1302 -0.2468 0.4778 0.056 Uiso 1 1 calc R . .
H32C H 0.1772 -0.3108 0.4809 0.056 Uiso 1 1 calc R . .
C33 C 0.18854(7) -0.10743(12) 0.51589(7) 0.0373(4) Uani 1 1 d . . .
H33A H 0.2088 -0.0770 0.5461 0.056 Uiso 1 1 calc R . .
H33B H 0.1514 -0.0982 0.5126 0.056 Uiso 1 1 calc R . .
H33C H 0.1977 -0.0871 0.4848 0.056 Uiso 1 1 calc R . .
C34 C 0.28205(6) 0.10567(9) 0.14947(5) 0.0210(3) Uani 1 1 d . . .
H34A H 0.2952 0.0741 0.1254 0.025 Uiso 1 1 calc R . .
C35 C 0.22640(6) 0.11291(9) 0.13864(5) 0.0210(3) Uani 1 1 d . . .
C36 C 0.20128(6) 0.16351(9) 0.16849(5) 0.0209(3) Uani 1 1 d . . .
C37 C 0.14589(6) 0.16819(10) 0.15455(6) 0.0249(3) Uani 1 1 d . . .
C38 C 0.11962(6) 0.12173(10) 0.11282(6) 0.0270(4) Uani 1 1 d . . .
H38A H 0.0827 0.1243 0.1037 0.032 Uiso 1 1 calc R . .
C39 C 0.14354(6) 0.07058(10) 0.08260(5) 0.0255(3) Uani 1 1 d . . .
C40 C 0.19684(6) 0.06807(9) 0.09600(5) 0.0231(3) Uani 1 1 d . . .
H40A H 0.2143 0.0352 0.0760 0.028 Uiso 1 1 calc R . .
C41 C 0.11729(6) 0.22425(12) 0.18512(6) 0.0329(4) Uani 1 1 d . . .
C42 C 0.13095(7) 0.31558(11) 0.17810(7) 0.0389(4) Uani 1 1 d . . .
H42A H 0.1151 0.3513 0.1997 0.058 Uiso 1 1 calc R . .
H42B H 0.1177 0.3315 0.1418 0.058 Uiso 1 1 calc R . .
H42C H 0.1688 0.3225 0.1883 0.058 Uiso 1 1 calc R . .
C43 C 0.05822(7) 0.21542(14) 0.16593(8) 0.0485(5) Uani 1 1 d . . .
H43A H 0.0483 0.1572 0.1698 0.073 Uiso 1 1 calc R . .
H43B H 0.0472 0.2315 0.1295 0.073 Uiso 1 1 calc R . .
H43C H 0.0413 0.2519 0.1863 0.073 Uiso 1 1 calc R . .
C44 C 0.13224(8) 0.20077(15) 0.24242(7) 0.0491(5) Uani 1 1 d . . .
H44A H 0.1694 0.2110 0.2568 0.074 Uiso 1 1 calc R . .
H44B H 0.1247 0.1414 0.2462 0.074 Uiso 1 1 calc R . .
H44C H 0.1121 0.2348 0.2610 0.074 Uiso 1 1 calc R . .
C45 C 0.10958(6) 0.02008(11) 0.03825(6) 0.0310(4) Uani 1 1 d . . .
C46 C 0.07886(7) -0.04489(13) 0.06095(7) 0.0451(5) Uani 1 1 d . . .
H46A H 0.0564 -0.0771 0.0329 0.068 Uiso 1 1 calc R . .
H46B H 0.0574 -0.0162 0.0806 0.068 Uiso 1 1 calc R . .
H46C H 0.1031 -0.0828 0.0839 0.068 Uiso 1 1 calc R . .
C47 C 0.14227(7) -0.02630(11) 0.00798(6) 0.0345(4) Uani 1 1 d . . .
H47A H 0.1632 0.0140 -0.0058 0.052 Uiso 1 1 calc R . .
H47B H 0.1194 -0.0569 -0.0206 0.052 Uiso 1 1 calc R . .
H47C H 0.1654 -0.0658 0.0308 0.052 Uiso 1 1 calc R . .
C48 C 0.07174(7) 0.07836(14) 0.00162(7) 0.0423(5) Uani 1 1 d . . .
H48A H 0.0913 0.1224 -0.0107 0.063 Uiso 1 1 calc R . .
H48B H 0.0480 0.1037 0.0200 0.063 Uiso 1 1 calc R . .
H48C H 0.0517 0.0462 -0.0279 0.063 Uiso 1 1 calc R . .
C49 C 0.37065(6) 0.11653(10) 0.19140(5) 0.0246(3) Uani 1 1 d . . .
H49A H 0.3911 0.1689 0.1948 0.030 Uiso 1 1 calc R . .
H49B H 0.3735 0.0880 0.1594 0.030 Uiso 1 1 calc R . .
C50 C 0.39301(6) 0.06012(10) 0.23769(6) 0.0274(4) Uani 1 1 d . . .
H50A H 0.4260 0.0359 0.2336 0.033 Uiso 1 1 calc R . .
H50B H 0.3685 0.0132 0.2371 0.033 Uiso 1 1 calc R . .
C51 C 0.40357(6) 0.10256(10) 0.29081(6) 0.0266(4) Uani 1 1 d . . .
H51A H 0.3916 0.0653 0.3151 0.032 Uiso 1 1 calc R . .
H51B H 0.4415 0.1108 0.3042 0.032 Uiso 1 1 calc R . .
C52 C 0.40437(6) 0.24580(10) 0.31174(5) 0.0234(3) Uani 1 1 d . . .
H52A H 0.4386 0.2330 0.3312 0.028 Uiso 1 1 calc R . .
C53 C 0.38875(6) 0.33253(10) 0.31132(5) 0.0231(3) Uani 1 1 d . . .
C54 C 0.42481(6) 0.38930(10) 0.34056(6) 0.0269(4) Uani 1 1 d . . .
H54A H 0.4566 0.3687 0.3617 0.032 Uiso 1 1 calc R . .
C55 C 0.41517(6) 0.47397(10) 0.33940(6) 0.0290(4) Uani 1 1 d . . .
C56 C 0.36777(6) 0.50104(10) 0.30762(6) 0.0282(3) Uani 1 1 d . . .
H56A H 0.3606 0.5593 0.3065 0.034 Uiso 1 1 calc R . .
C57 C 0.33058(6) 0.44851(10) 0.27769(5) 0.0247(3) Uani 1 1 d . . .
C58 C 0.34165(6) 0.36155(9) 0.27904(5) 0.0218(3) Uani 1 1 d . . .
C59 C 0.45562(7) 0.53591(11) 0.37059(7) 0.0359(4) Uani 1 1 d . . .
C60 C 0.43250(10) 0.61893(15) 0.37729(11) 0.0722(8) Uani 1 1 d . . .
H60A H 0.4590 0.6545 0.3994 0.108 Uiso 1 1 calc R . .
H60B H 0.4035 0.6112 0.3934 0.108 Uiso 1 1 calc R . .
H60C H 0.4197 0.6456 0.3435 0.108 Uiso 1 1 calc R . .
C61 C 0.47765(10) 0.50131(16) 0.42591(8) 0.0639(7) Uani 1 1 d . . .
H61A H 0.5021 0.5419 0.4463 0.096 Uiso 1 1 calc R . .
H61B H 0.4958 0.4484 0.4241 0.096 Uiso 1 1 calc R . .
H61C H 0.4490 0.4918 0.4423 0.096 Uiso 1 1 calc R . .
C62 C 0.50045(9) 0.54385(16) 0.34556(9) 0.0637(6) Uani 1 1 d . . .
H62A H 0.4876 0.5652 0.3103 0.095 Uiso 1 1 calc R . .
H62B H 0.5164 0.4888 0.3445 0.095 Uiso 1 1 calc R . .
H62C H 0.5264 0.5826 0.3656 0.095 Uiso 1 1 calc R . .
C63 C 0.27858(7) 0.48133(10) 0.24482(6) 0.0297(4) Uani 1 1 d . . .
C64 C 0.27429(8) 0.57641(11) 0.24833(7) 0.0414(5) Uani 1 1 d . . .
H64A H 0.2765 0.5925 0.2842 0.062 Uiso 1 1 calc R . .
H64B H 0.2409 0.5949 0.2262 0.062 Uiso 1 1 calc R . .
H64C H 0.3027 0.6028 0.2368 0.062 Uiso 1 1 calc R . .
C65 C 0.27219(8) 0.45950(11) 0.18758(6) 0.0382(4) Uani 1 1 d . . .
H65A H 0.3016 0.4821 0.1760 0.057 Uiso 1 1 calc R . .
H65B H 0.2398 0.4839 0.1669 0.057 Uiso 1 1 calc R . .
H65C H 0.2711 0.3986 0.1833 0.057 Uiso 1 1 calc R . .
C66 C 0.23408(7) 0.44361(11) 0.26421(7) 0.0345(4) Uani 1 1 d . . .
H66A H 0.2351 0.3825 0.2617 0.052 Uiso 1 1 calc R . .
H66B H 0.2008 0.4644 0.2431 0.052 Uiso 1 1 calc R . .
H66C H 0.2379 0.4598 0.3003 0.052 Uiso 1 1 calc R . .
C67 C 0.14714(6) 0.29232(10) 0.43014(6) 0.0253(3) Uani 1 1 d . . .
H67A H 0.1110 0.2810 0.4186 0.030 Uiso 1 1 calc R . .
C68 C 0.16451(6) 0.37115(10) 0.41409(5) 0.0245(3) Uani 1 1 d . . .
C69 C 0.21536(6) 0.40173(9) 0.43431(5) 0.0219(3) Uani 1 1 d . . .
C70 C 0.22810(6) 0.48379(10) 0.42053(5) 0.0244(3) Uani 1 1 d . . .
C71 C 0.18900(6) 0.52951(10) 0.38807(6) 0.0283(4) Uani 1 1 d . . .
H71A H 0.1974 0.5839 0.3783 0.034 Uiso 1 1 calc R . .
C77 C 0.28815(7) 0.60666(11) 0.42032(8) 0.0391(4) Uani 1 1 d . . .
H77A H 0.2831 0.6025 0.3828 0.059 Uiso 1 1 calc R . .
H77B H 0.3231 0.6283 0.4360 0.059 Uiso 1 1 calc R . .
H77C H 0.2621 0.6446 0.4280 0.059 Uiso 1 1 calc R . .
C72 C 0.13813(6) 0.50126(10) 0.36865(6) 0.0295(4) Uani 1 1 d . . .
C73 C 0.12682(6) 0.42206(11) 0.38191(6) 0.0288(4) Uani 1 1 d . . .
H73A H 0.0926 0.4010 0.3690 0.035 Uiso 1 1 calc R . .
C74 C 0.28220(6) 0.51989(10) 0.44243(6) 0.0270(3) Uani 1 1 d . . .
C75 C 0.32373(6) 0.46286(11) 0.42965(7) 0.0343(4) Uani 1 1 d . . .
H75A H 0.3217 0.4072 0.4444 0.051 Uiso 1 1 calc R . .
H75B H 0.3583 0.4867 0.4443 0.051 Uiso 1 1 calc R . .
H75C H 0.3178 0.4582 0.3921 0.051 Uiso 1 1 calc R . .
C76 C 0.29237(7) 0.52857(12) 0.50158(6) 0.0355(4) Uani 1 1 d . . .
H76A H 0.2660 0.5653 0.5098 0.053 Uiso 1 1 calc R . .
H76B H 0.3270 0.5526 0.5156 0.053 Uiso 1 1 calc R . .
H76C H 0.2906 0.4733 0.5169 0.053 Uiso 1 1 calc R . .
C78 C 0.09831(7) 0.55849(11) 0.33310(6) 0.0338(4) Uani 1 1 d . . .
C79 C 0.11098(8) 0.56095(13) 0.28048(7) 0.0436(5) Uani 1 1 d . . .
H79A H 0.1081 0.5045 0.2658 0.065 Uiso 1 1 calc R . .
H79B H 0.1465 0.5818 0.2846 0.065 Uiso 1 1 calc R . .
H79C H 0.0865 0.5982 0.2573 0.065 Uiso 1 1 calc R . .
C80 C 0.09986(8) 0.64694(12) 0.35539(7) 0.0432(5) Uani 1 1 d . . .
H80A H 0.0740 0.6819 0.3321 0.065 Uiso 1 1 calc R . .
H80B H 0.1346 0.6709 0.3591 0.065 Uiso 1 1 calc R . .
H80C H 0.0921 0.6446 0.3893 0.065 Uiso 1 1 calc R . .
C81 C 0.04298(7) 0.52514(13) 0.32530(7) 0.0429(5) Uani 1 1 d . . .
H81A H 0.0185 0.5637 0.3032 0.064 Uiso 1 1 calc R . .
H81B H 0.0346 0.5203 0.3588 0.064 Uiso 1 1 calc R . .
H81C H 0.0403 0.4700 0.3089 0.064 Uiso 1 1 calc R . .
C82 C 0.14779(6) 0.16472(10) 0.47447(6) 0.0268(4) Uani 1 1 d . . .
H82A H 0.1512 0.1150 0.4535 0.032 Uiso 1 1 calc R . .
H82B H 0.1103 0.1780 0.4681 0.032 Uiso 1 1 calc R . .
C83 C 0.16981(6) 0.14444(10) 0.53185(6) 0.0278(4) Uani 1 1 d . . .
H83A H 0.1406 0.1291 0.5469 0.033 Uiso 1 1 calc R . .
H83B H 0.1927 0.0949 0.5347 0.033 Uiso 1 1 calc R . .
C84 C 0.20052(6) 0.21516(10) 0.56389(5) 0.0235(3) Uani 1 1 d . . .
H84A H 0.1814 0.2685 0.5551 0.028 Uiso 1 1 calc R . .
H84B H 0.2043 0.2039 0.6010 0.028 Uiso 1 1 calc R . .
C85 C 0.29180(6) 0.21023(9) 0.59195(5) 0.0201(3) Uani 1 1 d . . .
H85A H 0.2849 0.2047 0.6249 0.024 Uiso 1 1 calc R . .
C86 C 0.34569(6) 0.20346(9) 0.59062(5) 0.0204(3) Uani 1 1 d . . .
C87 C 0.38085(6) 0.17674(10) 0.63604(5) 0.0234(3) Uani 1 1 d . . .
H87A H 0.3692 0.1710 0.6667 0.028 Uiso 1 1 calc R . .
C88 C 0.43171(6) 0.15868(10) 0.63740(5) 0.0246(3) Uani 1 1 d . . .
C89 C 0.44731(6) 0.16881(10) 0.59152(5) 0.0240(3) Uani 1 1 d . . .
H89A H 0.4823 0.1560 0.5919 0.029 Uiso 1 1 calc R . .
C90 C 0.41481(6) 0.19633(10) 0.54557(5) 0.0231(3) Uani 1 1 d . . .
C91 C 0.36269(6) 0.21522(9) 0.54493(5) 0.0206(3) Uani 1 1 d . . .
C92 C 0.46945(6) 0.12850(12) 0.68720(6) 0.0342(4) Uani 1 1 d . . .
C93 C 0.47777(8) 0.19949(16) 0.72666(7) 0.0540(6) Uani 1 1 d . . .
H93A H 0.5010 0.1805 0.7592 0.081 Uiso 1 1 calc R . .
H93B H 0.4443 0.2160 0.7327 0.081 Uiso 1 1 calc R . .
H93C H 0.4934 0.2475 0.7134 0.081 Uiso 1 1 calc R . .
C94 C 0.44686(8) 0.05276(15) 0.70889(8) 0.0540(6) Uani 1 1 d . . .
H94A H 0.4426 0.0064 0.6842 0.081 Uiso 1 1 calc R . .
H94B H 0.4130 0.0675 0.7147 0.081 Uiso 1 1 calc R . .
H94C H 0.4706 0.0358 0.7416 0.081 Uiso 1 1 calc R . .
C95 C 0.52204(7) 0.10483(15) 0.67911(7) 0.0490(5) Uani 1 1 d . . .
H95A H 0.5455 0.0892 0.7123 0.074 Uiso 1 1 calc R . .
H95B H 0.5366 0.1526 0.6646 0.074 Uiso 1 1 calc R . .
H95C H 0.5180 0.0574 0.6552 0.074 Uiso 1 1 calc R . .
C96 C 0.43442(6) 0.20300(12) 0.49626(6) 0.0312(4) Uani 1 1 d . . .
C97 C 0.40303(7) 0.14335(14) 0.45494(6) 0.0434(5) Uani 1 1 d . . .
H97A H 0.3663 0.1599 0.4461 0.065 Uiso 1 1 calc R . .
H97B H 0.4063 0.0860 0.4684 0.065 Uiso 1 1 calc R . .
H97C H 0.4164 0.1461 0.4240 0.065 Uiso 1 1 calc R . .
C98 C 0.49172(6) 0.17880(14) 0.50582(6) 0.0413(5) Uani 1 1 d . . .
H98A H 0.5027 0.1842 0.4736 0.062 Uiso 1 1 calc R . .
H98B H 0.4964 0.1208 0.5179 0.062 Uiso 1 1 calc R . .
H98C H 0.5128 0.2159 0.5320 0.062 Uiso 1 1 calc R . .
C99 C 0.42909(7) 0.29262(14) 0.47608(7) 0.0449(5) Uani 1 1 d . . .
H99A H 0.4491 0.3302 0.5027 0.067 Uiso 1 1 calc R . .
H99B H 0.3924 0.3090 0.4674 0.067 Uiso 1 1 calc R . .
H99C H 0.4424 0.2962 0.4451 0.067 Uiso 1 1 calc R . .
C100 C 0.27024(5) 0.11969(9) 0.34323(5) 0.0185(3) Uani 1 1 d . . .
C101 C 0.26145(5) 0.12986(9) 0.39130(5) 0.0187(3) Uani 1 1 d . . .
C102 C 0.26971(6) 0.25133(9) 0.35955(5) 0.0205(3) Uani 1 1 d . . .
H10D H 0.2715 0.3103 0.3560 0.025 Uiso 1 1 calc R . .
C103 C 0.27557(5) 0.04755(9) 0.31151(5) 0.0196(3) Uani 1 1 d . . .
C104 C 0.25775(6) 0.07261(9) 0.43317(5) 0.0209(3) Uani 1 1 d . . .
N200 N 0.45078(11) -0.05645(17) 0.58035(13) 0.1067(9) Uani 1 1 d . . .
C200 C 0.40759(11) -0.03774(15) 0.56993(11) 0.0682(7) Uani 1 1 d . . .
C201 C 0.35315(10) -0.01489(14) 0.55909(9) 0.0625(7) Uani 1 1 d . . .
H20A H 0.3331 -0.0621 0.5673 0.094 Uiso 1 1 calc R . .
H20B H 0.3405 -0.0007 0.5224 0.094 Uiso 1 1 calc R . .
H20C H 0.3491 0.0335 0.5802 0.094 Uiso 1 1 calc R . .
N201 N 0.24457(9) -0.14720(17) 0.18254(8) 0.0777(7) Uani 1 1 d . . .
C202 C 0.21592(9) -0.10151(15) 0.19256(7) 0.0490(5) Uani 1 1 d . . .
C203 C 0.17891(8) -0.04485(12) 0.20585(7) 0.0425(5) Uani 1 1 d . . .
H20D H 0.1455 -0.0735 0.2018 0.064 Uiso 1 1 calc R . .
H20E H 0.1742 0.0040 0.1830 0.064 Uiso 1 1 calc R . .
H20F H 0.1919 -0.0266 0.2418 0.064 Uiso 1 1 calc R . .
N202 N 0.0664(3) 0.5113(4) 0.0695(3) 0.155(2) Uani 0.50 1 d P . .
C205 C 0.0171(4) 0.3721(8) -0.0003(4) 0.251(6) Uani 0.50 1 d P . .
H20G H -0.0162 0.3942 -0.0206 0.376 Uiso 0.50 1 calc PR . .
H20H H 0.0108 0.3225 0.0188 0.376 Uiso 0.50 1 calc PR . .
H20I H 0.0389 0.3567 -0.0235 0.376 Uiso 0.50 1 calc PR . .
C204 C 0.0418(3) 0.4313(7) 0.0335(5) 0.194(4) Uani 0.50 1 d P . .
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 92.07(5) . . ?
O1 Fe1 O9 98.29(5) . . ?
O2 Fe1 O9 87.26(5) . . ?
O1 Fe1 O7 93.76(5) . . ?
O2 Fe1 O7 173.56(4) . . ?
O9 Fe1 O7 89.19(4) . . ?
O1 Fe1 N2 167.60(5) . . ?
O2 Fe1 N2 85.83(5) . . ?
O9 Fe1 N2 93.82(5) . . ?
O7 Fe1 N2 89.05(5) . . ?
O1 Fe1 N1 86.65(5) . . ?
O2 Fe1 N1 101.09(5) . . ?
O9 Fe1 N1 170.19(5) . . ?
O7 Fe1 N1 82.00(5) . . ?
N2 Fe1 N1 81.78(5) . . ?
O3 Fe2 O4 90.56(4) . . ?
O3 Fe2 N7 98.46(5) . . ?
O4 Fe2 N7 94.74(5) . . ?
O3 Fe2 O8 96.64(4) . . ?
O4 Fe2 O8 169.39(4) . . ?
N7 Fe2 O8 76.54(4) . . ?
O3 Fe2 N3 86.23(4) . . ?
O4 Fe2 N3 107.66(5) . . ?
N7 Fe2 N3 157.12(5) . . ?
O8 Fe2 N3 80.68(4) . . ?
O3 Fe2 N4 168.41(5) . . ?
O4 Fe2 N4 84.81(5) . . ?
N7 Fe2 N4 92.52(5) . . ?
O8 Fe2 N4 89.50(4) . . ?
N3 Fe2 N4 85.07(5) . . ?
O6 Fe3 O5 94.65(4) . . ?
O6 Fe3 N6 88.08(4) . . ?
O5 Fe3 N6 104.05(5) . . ?
O6 Fe3 N8 93.38(5) . . ?
O5 Fe3 N8 94.64(5) . . ?
N6 Fe3 N8 161.08(5) . . ?
O6 Fe3 O10 93.67(4) . . ?
O5 Fe3 O10 168.51(4) . . ?
N6 Fe3 O10 84.12(4) . . ?
N8 Fe3 O10 76.96(4) . . ?
O6 Fe3 N5 173.36(4) . . ?
O5 Fe3 N5 86.25(5) . . ?
N6 Fe3 N5 85.32(5) . . ?
N8 Fe3 N5 93.10(5) . . ?
O10 Fe3 N5 86.40(4) . . ?
C1 N1 C16 115.99(13) . . ?
C1 N1 Fe1 123.85(11) . . ?
C16 N1 Fe1 119.80(9) . . ?
C19 N2 C18 116.27(13) . . ?
C19 N2 Fe1 124.41(11) . . ?
C18 N2 Fe1 119.05(9) . . ?
C34 N3 C49 117.17(12) . . ?
C34 N3 Fe2 122.48(10) . . ?
C49 N3 Fe2 119.06(8) . . ?
C52 N4 C51 117.07(12) . . ?
C52 N4 Fe2 123.47(10) . . ?
C51 N4 Fe2 119.37(9) . . ?
C67 N5 C82 117.62(13) . . ?
C67 N5 Fe3 121.96(11) . . ?
C82 N5 Fe3 120.35(9) . . ?
C85 N6 C84 117.43(12) . . ?
C85 N6 Fe3 123.58(10) . . ?
C84 N6 Fe3 118.60(8) . . ?
C102 N7 C100 105.19(12) . . ?
C102 N7 Fe2 141.42(10) . . ?
C100 N7 Fe2 113.10(9) . . ?
C102 N8 C101 105.41(12) . . ?
C102 N8 Fe3 141.08(10) . . ?
C101 N8 Fe3 112.83(9) . . ?
C3 O1 Fe1 137.23(10) . . ?
C25 O2 Fe1 134.00(10) . . ?
C36 O3 Fe2 132.80(10) . . ?
C58 O4 Fe2 134.46(9) . . ?
C69 O5 Fe3 131.54(9) . . ?
C91 O6 Fe3 133.45(10) . . ?
C103 O7 Fe1 147.42(10) . . ?
C103 O8 Fe2 118.23(9) . . ?
C104 O9 Fe1 147.39(9) . . ?
C104 O10 Fe3 118.30(9) . . ?
N1 C1 C2 128.13(14) . . ?
C7 C2 C3 120.62(14) . . ?
C7 C2 C1 116.21(14) . . ?
C3 C2 C1 123.03(13) . . ?
O1 C3 C2 121.01(13) . . ?
O1 C3 C4 120.63(14) . . ?
C2 C3 C4 118.36(13) . . ?
C5 C4 C3 117.78(15) . . ?
C5 C4 C8 122.27(14) . . ?
C3 C4 C8 119.95(13) . . ?
C4 C5 C6 124.77(15) . . ?
C7 C6 C5 116.55(14) . . ?
C7 C6 C12 122.97(15) . . ?
C5 C6 C12 120.46(14) . . ?
C6 C7 C2 121.84(15) . . ?
C9 C8 C4 110.61(15) . . ?
C9 C8 C10 109.97(15) . . ?
C4 C8 C10 109.39(14) . . ?
C9 C8 C11 107.26(15) . . ?
C4 C8 C11 112.38(14) . . ?
C10 C8 C11 107.15(15) . . ?
C15 C12 C13 108.74(16) . . ?
C15 C12 C14 109.27(15) . . ?
C13 C12 C14 107.19(15) . . ?
C15 C12 C6 110.38(14) . . ?
C13 C12 C6 112.75(14) . . ?
C14 C12 C6 108.41(14) . . ?
N1 C16 C17 112.18(13) . . ?
C16 C17 C18 113.50(13) . . ?
N2 C18 C17 111.03(12) . . ?
N2 C19 C20 127.31(14) . . ?
C25 C20 C21 120.61(14) . . ?
C25 C20 C19 122.56(13) . . ?
C21 C20 C19 116.83(14) . . ?
C22 C21 C20 121.46(15) . . ?
C21 C22 C23 116.99(14) . . ?
C21 C22 C26 122.93(16) . . ?
C23 C22 C26 120.07(15) . . ?
C24 C23 C22 124.64(15) . . ?
C23 C24 C25 117.54(15) . . ?
C23 C24 C30 122.39(14) . . ?
C25 C24 C30 120.00(13) . . ?
O2 C25 C20 120.71(14) . . ?
O2 C25 C24 120.70(14) . . ?
C20 C25 C24 118.57(13) . . ?
C29 C26 C22 111.33(16) . . ?
C29 C26 C28 109.10(17) . . ?
C22 C26 C28 109.47(16) . . ?
C29 C26 C27 108.60(18) . . ?
C22 C26 C27 109.72(16) . . ?
C28 C26 C27 108.57(17) . . ?
C24 C30 C31 111.72(13) . . ?
C24 C30 C32 110.49(14) . . ?
C31 C30 C32 107.29(15) . . ?
C24 C30 C33 108.15(14) . . ?
C31 C30 C33 108.34(16) . . ?
C32 C30 C33 110.85(14) . . ?
N3 C34 C35 127.81(13) . . ?
C40 C35 C36 120.11(13) . . ?
C40 C35 C34 117.29(13) . . ?
C36 C35 C34 122.59(12) . . ?
O3 C36 C35 120.57(13) . . ?
O3 C36 C37 120.46(13) . . ?
C35 C36 C37 118.94(13) . . ?
C38 C37 C36 117.61(14) . . ?
C38 C37 C41 121.92(14) . . ?
C36 C37 C41 120.47(13) . . ?
C37 C38 C39 124.68(14) . . ?
C40 C39 C38 116.88(13) . . ?
C40 C39 C45 123.84(14) . . ?
C38 C39 C45 119.27(14) . . ?
C39 C40 C35 121.75(14) . . ?
C42 C41 C43 107.60(15) . . ?
C42 C41 C44 110.35(15) . . ?
C43 C41 C44 107.43(15) . . ?
C42 C41 C37 109.11(14) . . ?
C43 C41 C37 111.73(14) . . ?
C44 C41 C37 110.58(14) . . ?
C47 C45 C39 111.48(13) . . ?
C47 C45 C48 109.09(14) . . ?
C39 C45 C48 109.89(15) . . ?
C47 C45 C46 108.19(15) . . ?
C39 C45 C46 108.56(13) . . ?
C48 C45 C46 109.59(15) . . ?
N3 C49 C50 111.24(12) . . ?
C49 C50 C51 115.68(13) . . ?
N4 C51 C50 112.38(12) . . ?
N4 C52 C53 127.35(14) . . ?
C54 C53 C58 120.31(14) . . ?
C54 C53 C52 117.40(13) . . ?
C58 C53 C52 121.98(13) . . ?
C55 C54 C53 121.68(14) . . ?
C54 C55 C56 116.86(14) . . ?
C54 C55 C59 121.22(14) . . ?
C56 C55 C59 121.89(15) . . ?
C57 C56 C55 124.42(15) . . ?
C56 C57 C58 117.70(14) . . ?
C56 C57 C63 122.20(14) . . ?
C58 C57 C63 120.09(13) . . ?
O4 C58 C53 120.81(13) . . ?
O4 C58 C57 120.18(13) . . ?
C53 C58 C57 119.00(13) . . ?
C60 C59 C62 111.88(19) . . ?
C60 C59 C55 112.58(16) . . ?
C62 C59 C55 109.49(15) . . ?
C60 C59 C61 105.70(18) . . ?
C62 C59 C61 107.61(17) . . ?
C55 C59 C61 109.39(15) . . ?
C64 C63 C66 107.18(15) . . ?
C64 C63 C57 112.06(14) . . ?
C66 C63 C57 109.45(13) . . ?
C64 C63 C65 107.18(14) . . ?
C66 C63 C65 110.31(14) . . ?
C57 C63 C65 110.60(14) . . ?
N5 C67 C68 127.42(14) . . ?
C73 C68 C69 120.06(14) . . ?
C73 C68 C67 117.12(14) . . ?
C69 C68 C67 122.37(13) . . ?
O5 C69 C68 120.90(13) . . ?
O5 C69 C70 119.94(13) . . ?
C68 C69 C70 119.11(13) . . ?
C71 C70 C69 117.28(14) . . ?
C71 C70 C74 121.91(14) . . ?
C69 C70 C74 120.77(13) . . ?
C70 C71 C72 124.55(15) . . ?
C73 C72 C71 117.25(14) . . ?
C73 C72 C78 123.37(15) . . ?
C71 C72 C78 119.36(15) . . ?
C72 C73 C68 121.72(15) . . ?
C70 C74 C77 111.94(13) . . ?
C70 C74 C75 110.55(13) . . ?
C77 C74 C75 107.58(14) . . ?
C70 C74 C76 109.50(13) . . ?
C77 C74 C76 107.83(14) . . ?
C75 C74 C76 109.36(13) . . ?
C81 C78 C79 108.08(15) . . ?
C81 C78 C80 107.83(16) . . ?
C79 C78 C80 110.16(16) . . ?
C81 C78 C72 111.50(15) . . ?
C79 C78 C72 108.01(15) . . ?
C80 C78 C72 111.23(14) . . ?
N5 C82 C83 111.58(12) . . ?
C84 C83 C82 114.94(13) . . ?
N6 C84 C83 110.65(12) . . ?
N6 C85 C86 127.70(13) . . ?
C87 C86 C91 120.06(13) . . ?
C87 C86 C85 116.77(13) . . ?
C91 C86 C85 122.92(12) . . ?
C88 C87 C86 121.63(13) . . ?
C87 C88 C89 117.29(13) . . ?
C87 C88 C92 120.95(13) . . ?
C89 C88 C92 121.77(14) . . ?
C90 C89 C88 124.01(14) . . ?
C89 C90 C91 117.99(13) . . ?
C89 C90 C96 120.87(13) . . ?
C91 C90 C96 121.10(12) . . ?
O6 C91 C90 120.59(13) . . ?
O6 C91 C86 120.43(13) . . ?
C90 C91 C86 118.98(12) . . ?
C95 C92 C93 107.80(16) . . ?
C95 C92 C94 108.71(17) . . ?
C93 C92 C94 109.17(16) . . ?
C95 C92 C88 112.35(13) . . ?
C93 C92 C88 108.48(15) . . ?
C94 C92 C88 110.26(14) . . ?
C99 C96 C98 107.28(15) . . ?
C99 C96 C97 110.03(14) . . ?
C98 C96 C97 107.51(15) . . ?
C99 C96 C90 110.33(15) . . ?
C98 C96 C90 112.12(12) . . ?
C97 C96 C90 109.52(14) . . ?
N7 C100 C101 108.30(12) . . ?
N7 C100 C103 117.09(12) . . ?
C101 C100 C103 134.60(13) . . ?
N8 C101 C100 108.08(12) . . ?
N8 C101 C104 117.16(12) . . ?
C100 C101 C104 134.45(13) . . ?
N7 C102 N8 113.02(13) . . ?
O7 C103 O8 123.01(13) . . ?
O7 C103 C100 122.08(13) . . ?
O8 C103 C100 114.91(13) . . ?
O9 C104 O10 122.59(13) . . ?
O9 C104 C101 122.67(13) . . ?
O10 C104 C101 114.71(13) . . ?
N200 C200 C201 177.5(3) . . ?
N201 C202 C203 178.7(3) . . ?
C205 C204 N202 172.7(9) . . ?
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 1.8965(11) . ?
Fe1 O2 1.9093(10) . ?
Fe1 O9 2.0158(11) . ?
Fe1 O7 2.0775(11) . ?
Fe1 N2 2.1271(13) . ?
Fe1 N1 2.1463(13) . ?
Fe2 O3 1.8992(10) . ?
Fe2 O4 1.9012(11) . ?
Fe2 N7 2.1142(12) . ?
Fe2 O8 2.1171(11) . ?
Fe2 N3 2.1220(12) . ?
Fe2 N4 2.1402(13) . ?
Fe3 O6 1.8910(10) . ?
Fe3 O5 1.8952(11) . ?
Fe3 N6 2.1013(12) . ?
Fe3 N8 2.1070(12) . ?
Fe3 O10 2.1070(11) . ?
Fe3 N5 2.1206(13) . ?
N1 C1 1.2827(19) . ?
N1 C16 1.468(2) . ?
N2 C19 1.2840(19) . ?
N2 C18 1.467(2) . ?
N3 C34 1.2830(17) . ?
N3 C49 1.4635(19) . ?
N4 C52 1.2863(19) . ?
N4 C51 1.473(2) . ?
N5 C67 1.2826(19) . ?
N5 C82 1.470(2) . ?
N6 C85 1.2802(17) . ?
N6 C84 1.4706(19) . ?
N7 C102 1.3344(18) . ?
N7 C100 1.3715(18) . ?
N8 C102 1.3378(18) . ?
N8 C101 1.3678(19) . ?
O1 C3 1.3081(17) . ?
O2 C25 1.3084(17) . ?
O3 C36 1.3088(17) . ?
O4 C58 1.3159(17) . ?
O5 C69 1.3146(17) . ?
O6 C91 1.3102(16) . ?
O7 C103 1.2507(18) . ?
O8 C103 1.2705(17) . ?
O9 C104 1.2504(18) . ?
O10 C104 1.2636(17) . ?
C1 C2 1.440(2) . ?
C2 C7 1.404(2) . ?
C2 C3 1.413(2) . ?
C3 C4 1.425(2) . ?
C4 C5 1.382(2) . ?
C4 C8 1.530(2) . ?
C5 C6 1.403(2) . ?
C6 C7 1.372(2) . ?
C6 C12 1.532(2) . ?
C8 C9 1.529(3) . ?
C8 C10 1.535(2) . ?
C8 C11 1.538(2) . ?
C12 C15 1.523(3) . ?
C12 C13 1.525(3) . ?
C12 C14 1.528(3) . ?
C16 C17 1.521(2) . ?
C17 C18 1.540(2) . ?
C19 C20 1.442(2) . ?
C20 C25 1.403(2) . ?
C20 C21 1.411(2) . ?
C21 C22 1.369(2) . ?
C22 C23 1.402(2) . ?
C22 C26 1.528(2) . ?
C23 C24 1.380(2) . ?
C24 C25 1.431(2) . ?
C24 C30 1.527(2) . ?
C26 C29 1.527(3) . ?
C26 C28 1.535(3) . ?
C26 C27 1.537(3) . ?
C30 C31 1.536(2) . ?
C30 C32 1.537(2) . ?
C30 C33 1.539(3) . ?
C34 C35 1.438(2) . ?
C35 C40 1.4076(19) . ?
C35 C36 1.416(2) . ?
C36 C37 1.426(2) . ?
C37 C38 1.376(2) . ?
C37 C41 1.537(2) . ?
C38 C39 1.408(2) . ?
C39 C40 1.371(2) . ?
C39 C45 1.528(2) . ?
C41 C42 1.527(3) . ?
C41 C43 1.530(2) . ?
C41 C44 1.531(2) . ?
C45 C47 1.521(2) . ?
C45 C48 1.531(2) . ?
C45 C46 1.537(3) . ?
C49 C50 1.526(2) . ?
C50 C51 1.535(2) . ?
C52 C53 1.446(2) . ?
C53 C54 1.406(2) . ?
C53 C58 1.408(2) . ?
C54 C55 1.376(2) . ?
C55 C56 1.399(2) . ?
C55 C59 1.543(2) . ?
C56 C57 1.388(2) . ?
C57 C58 1.419(2) . ?
C57 C63 1.532(2) . ?
C59 C60 1.492(3) . ?
C59 C62 1.511(3) . ?
C59 C61 1.550(3) . ?
C63 C64 1.529(2) . ?
C63 C66 1.529(3) . ?
C63 C65 1.538(2) . ?
C67 C68 1.444(2) . ?
C68 C73 1.405(2) . ?
C68 C69 1.410(2) . ?
C69 C70 1.426(2) . ?
C70 C71 1.384(2) . ?
C70 C74 1.523(2) . ?
C71 C72 1.396(2) . ?
C77 C74 1.531(2) . ?
C72 C73 1.368(2) . ?
C72 C78 1.534(2) . ?
C74 C75 1.535(2) . ?
C74 C76 1.543(2) . ?
C78 C81 1.528(3) . ?
C78 C79 1.528(3) . ?
C78 C80 1.531(3) . ?
C82 C83 1.534(2) . ?
C83 C84 1.525(2) . ?
C85 C86 1.445(2) . ?
C86 C87 1.4005(19) . ?
C86 C91 1.418(2) . ?
C87 C88 1.373(2) . ?
C88 C89 1.400(2) . ?
C88 C92 1.530(2) . ?
C89 C90 1.3845(19) . ?
C90 C91 1.413(2) . ?
C90 C96 1.539(2) . ?
C92 C95 1.515(2) . ?
C92 C93 1.528(3) . ?
C92 C94 1.529(3) . ?
C96 C99 1.525(3) . ?
C96 C98 1.529(2) . ?
C96 C97 1.537(2) . ?
C100 C101 1.3733(19) . ?
C100 C103 1.459(2) . ?
C101 C104 1.469(2) . ?
N200 C200 1.150(4) . ?
C200 C201 1.449(4) . ?
N201 C202 1.134(3) . ?
C202 C203 1.445(3) . ?
N202 C204 1.636(13) . ?
C205 C204 1.359(15) . ?
