#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333735.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_4333735
loop_
_publ_author_name
'Evangelia S. Koumousi'
'Anastasia Routzomani'
'Tu N. Nguyen'
'Dimosthenis P. Giannopoulos'
'Catherine P. Raptopoulou'
'Vassilis Psycharis'
'George Christou'
'Theocharis C. Stamatatos'
_publ_section_title
;
 2-Pyrrolyloximes in High-Nuclearity Transition-Metal Cluster Chemistry:
 Fe10 and Fe12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1176
_journal_page_last               1178
_journal_paper_doi               10.1021/ic3023908
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C92 H146.4 Cl2 Fe12 N13 O40.7'
_chemical_formula_weight         2826.92
_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                116.8700(10)
_cell_angle_beta                 105.8740(10)
_cell_angle_gamma                98.7320(10)
_cell_formula_units_Z            1
_cell_length_a                   15.4735(2)
_cell_length_b                   16.0289(2)
_cell_length_c                   16.9333(3)
_cell_measurement_reflns_used    40314
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      6.54
_cell_volume                     3412.82(10)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47154
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         6.54
_exptl_absorpt_coefficient_mu    10.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1461
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0582
_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)+(0.1003P)²+1.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                8005
_reflns_number_total             10443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3023908_si_004.cif
_cod_data_source_block           xsar29
_cod_original_cell_volume        3412.82(9)
_cod_original_formula_sum        'C92 H146.40 Cl2 Fe12 N13 O40.70'
_cod_database_code               4333735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.31306(4) 0.46403(5) 0.64470(4) 0.02252(16) Uani 1 1 d .
Fe2 Fe 0.38816(4) 0.69200(5) 0.71796(4) 0.02191(16) Uani 1 1 d .
Fe3 Fe 0.49206(4) 0.21142(5) 0.36941(5) 0.02456(17) Uani 1 1 d .
Fe4 Fe 0.51220(4) 0.59242(5) 0.58032(4) 0.01900(16) Uani 1 1 d .
Fe5 Fe 0.31666(4) 0.27688(5) 0.45355(5) 0.02208(16) Uani 1 1 d .
Fe6 Fe 0.29315(4) 0.47242(5) 0.44413(4) 0.02030(16) Uani 1 1 d .
O1 O 0.3074(2) 0.5372(2) 0.7796(2) 0.0309(7) Uani 1 1 d .
O2 O 0.3315(2) 0.6933(2) 0.8143(2) 0.0303(7) Uani 1 1 d .
C1 C 0.3114(3) 0.6257(4) 0.8315(3) 0.0336(11) Uani 1 1 d .
C2 C 0.2931(4) 0.6545(4) 0.9230(4) 0.0565(15) Uani 1 1 d .
C3 C 0.2192(5) 0.7005(5) 0.9239(5) 0.089(2) Uani 1 1 d .
H3A H 0.2346 0.7538 0.9114 0.125 Uiso 1 1 calc R
H3B H 0.2148 0.7276 0.9868 0.125 Uiso 1 1 calc R
H3C H 0.1584 0.6511 0.8740 0.125 Uiso 1 1 calc R
C4 C 0.2955(6) 0.5829(5) 0.9514(5) 0.104(2) Uani 1 1 d .
H4A H 0.3562 0.5699 0.9579 0.146 Uiso 1 1 calc R
H4B H 0.2434 0.5214 0.9026 0.146 Uiso 1 1 calc R
H4C H 0.2884 0.6082 1.0130 0.146 Uiso 1 1 calc R
C5 C 0.3858(6) 0.7458(6) 1.0097(5) 0.097(3) Uani 1 1 d .
H5A H 0.4406 0.7223 1.0183 0.135 Uiso 1 1 calc R
H5B H 0.3743 0.7732 1.0692 0.135 Uiso 1 1 calc R
H5C H 0.3986 0.7971 0.9941 0.135 Uiso 1 1 calc R
O3 O 0.32330(19) 0.7870(2) 0.7072(2) 0.0292(7) Uani 1 1 d .
O4 O 0.5840(2) 0.1393(2) 0.3387(2) 0.0368(8) Uani 1 1 d .
C6 C 0.3456(3) 0.8499(3) 0.6841(3) 0.0235(10) Uani 1 1 d .
C7 C 0.2869(3) 0.9170(3) 0.6844(4) 0.0359(12) Uani 1 1 d .
C8 C 0.3541(4) 1.0241(4) 0.7501(5) 0.078(2) Uani 1 1 d .
H8A H 0.3172 1.0695 0.7554 0.109 Uiso 1 1 calc R
H8B H 0.3998 1.0354 0.7228 0.109 Uiso 1 1 calc R
H8C H 0.3883 1.0356 0.8140 0.109 Uiso 1 1 calc R
C9 C 0.2465(5) 0.8962(6) 0.5818(5) 0.089(2) Uani 1 1 d .
H9A H 0.2075 0.9384 0.5789 0.124 Uiso 1 1 calc R
H9B H 0.2074 0.8267 0.5380 0.124 Uiso 1 1 calc R
H9C H 0.2987 0.9103 0.5627 0.124 Uiso 1 1 calc R
C10 C 0.2085(3) 0.8998(4) 0.7178(4) 0.0428(13) Uani 1 1 d .
H10A H 0.1730 0.9458 0.7190 0.060 Uiso 1 1 calc R
H10B H 0.2360 0.9107 0.7824 0.060 Uiso 1 1 calc R
H10C H 0.1656 0.8318 0.6735 0.060 Uiso 1 1 calc R
O5 O 0.4091(2) 0.1448(2) 0.2293(2) 0.0369(8) Uani 1 1 d .
O6 O 0.5050(2) 0.7941(2) 0.8305(2) 0.0345(8) Uani 1 1 d .
C11 C 0.4204(3) 0.1539(4) 0.1625(3) 0.0333(12) Uani 1 1 d .
C12 C 0.3367(4) 0.0981(4) 0.0664(4) 0.0540(17) Uani 1 1 d .
C13 C 0.3472(4) 0.1372(4) 0.0021(4) 0.0625(19) Uani 1 1 d .
H13A H 0.3503 0.2067 0.0330 0.088 Uiso 1 1 calc R
H13B H 0.2925 0.0987 -0.0595 0.088 Uiso 1 1 calc R
H13C H 0.4055 0.1315 -0.0090 0.088 Uiso 1 1 calc R
C14 C 0.3241(6) -0.0103(5) 0.0214(5) 0.099(3) Uani 1 1 d .
H14A H 0.2669 -0.0475 -0.0380 0.139 Uiso 1 1 calc R
H14B H 0.3176 -0.0314 0.0661 0.139 Uiso 1 1 calc R
H14C H 0.3795 -0.0228 0.0067 0.139 Uiso 1 1 calc R
C15 C 0.2456(4) 0.1144(6) 0.0847(5) 0.092(3) Uani 1 1 d .
H15A H 0.2537 0.1852 0.1175 0.128 Uiso 1 1 calc R
H15B H 0.2348 0.0884 0.1248 0.128 Uiso 1 1 calc R
H15C H 0.1910 0.0798 0.0232 0.128 Uiso 1 1 calc R
O7 O 0.4185(2) 0.1006(2) 0.3717(2) 0.0330(8) Uani 1 1 d .
O8 O 0.2823(2) 0.1275(2) 0.3779(2) 0.0327(8) Uani 1 1 d .
C16 C 0.3311(3) 0.0705(3) 0.3571(3) 0.0319(11) Uani 1 1 d .
C17 C 0.2851(3) -0.0393(3) 0.3125(3) 0.0495(15) Uani 1 1 d .
C18 C 0.3604(3) -0.0902(3) 0.3068(7) 0.104(13) Uiso 0.22 1 calc PR
C19 C 0.2114(6) -0.0821(3) 0.2120(4) 0.055(7) Uiso 0.22 1 calc PR
C20 C 0.2373(7) -0.0558(3) 0.3740(5) 0.066(9) Uiso 0.22 1 calc PR
C18A C 0.1790(3) -0.0619(3) 0.2884(7) 0.139(4) Uani 0.78 1 calc PR
C19A C 0.3280(6) -0.0700(3) 0.3832(4) 0.119(5) Uani 0.78 1 calc PR
C20A C 0.3021(6) -0.0962(3) 0.2213(5) 0.116(4) Uani 0.78 1 calc PR
O9 O 0.4186(2) 0.2895(2) 0.5698(2) 0.0297(7) Uani 1 1 d .
O10 O 0.3845(2) 0.3882(2) 0.6931(2) 0.0307(7) Uani 1 1 d .
C21 C 0.4200(3) 0.3227(3) 0.6545(3) 0.0296(11) Uani 1 1 d .
C22 C 0.4670(3) 0.2782(3) 0.7110(3) 0.0326(11) Uani 1 1 d .
C23 C 0.4353(4) 0.2994(4) 0.7933(4) 0.0544(15) Uani 1 1 d .
H23A H 0.4526 0.3710 0.8358 0.076 Uiso 1 1 calc R
H23B H 0.4664 0.2715 0.8296 0.076 Uiso 1 1 calc R
H23C H 0.3663 0.2695 0.7678 0.076 Uiso 1 1 calc R
C24 C 0.4383(4) 0.1661(3) 0.6426(4) 0.0448(14) Uani 1 1 d .
H24A H 0.4602 0.1529 0.5903 0.063 Uiso 1 1 calc R
H24B H 0.3691 0.1373 0.6158 0.063 Uiso 1 1 calc R
H24C H 0.4673 0.1365 0.6780 0.063 Uiso 1 1 calc R
C25 C 0.5761(3) 0.3253(4) 0.7505(4) 0.0455(14) Uani 1 1 d .
H25A H 0.5957 0.3138 0.6971 0.064 Uiso 1 1 calc R
H25B H 0.6076 0.2954 0.7842 0.064 Uiso 1 1 calc R
H25C H 0.5939 0.3965 0.7951 0.064 Uiso 1 1 calc R
O11 O 0.2163(2) 0.2351(2) 0.5021(2) 0.0360(8) Uani 1 1 d .
O12 O 0.1911(2) 0.3659(2) 0.6068(2) 0.0323(8) Uani 1 1 d .
C26 C 0.1739(3) 0.2742(4) 0.5556(3) 0.0319(11) Uani 1 1 d .
C27 C 0.0999(3) 0.2036(4) 0.5598(4) 0.0450(14) Uani 1 1 d .
C28 C 0.1540(4) 0.1518(5) 0.6048(6) 0.086(2) Uani 1 1 d .
H28A H 0.1094 0.1076 0.6116 0.121 Uiso 1 1 calc R
H28B H 0.2030 0.2016 0.6681 0.121 Uiso 1 1 calc R
H28C H 0.1837 0.1134 0.5630 0.121 Uiso 1 1 calc R
C29 C 0.0458(5) 0.2568(5) 0.6179(5) 0.085(2) Uani 1 1 d .
H29A H 0.0026 0.2098 0.6230 0.118 Uiso 1 1 calc R
H29B H 0.0092 0.2853 0.5858 0.118 Uiso 1 1 calc R
H29C H 0.0907 0.3096 0.6822 0.118 Uiso 1 1 calc R
C30 C 0.0315(4) 0.1257(5) 0.4594(5) 0.077(2) Uani 1 1 d .
H30A H -0.0143 0.0785 0.4620 0.108 Uiso 1 1 calc R
H30B H 0.0665 0.0909 0.4223 0.108 Uiso 1 1 calc R
H30C H -0.0022 0.1569 0.4286 0.108 Uiso 1 1 calc R
O13 O 0.26390(18) 0.5695(2) 0.62711(19) 0.0228(7) Uani 1 1 d .
N1 N 0.2276(2) 0.5485(3) 0.5326(2) 0.0250(8) Uani 1 1 d .
N2 N 0.1219(3) 0.6485(3) 0.6618(3) 0.0332(11) Uani 1 1 d .
C31 C 0.1513(3) 0.5716(3) 0.5106(3) 0.0274(11) Uani 1 1 d .
C32 C 0.1001(3) 0.6149(3) 0.5669(3) 0.0277(11) Uani 1 1 d .
C33 C 0.0126(3) 0.6259(3) 0.5326(4) 0.0365(12) Uani 1 1 d .
H33 H -0.0218 0.6084 0.4685 0.047 Uiso 1 1 calc R
C34 C -0.0155(3) 0.6679(4) 0.6107(4) 0.0408(13) Uani 1 1 d .
C35 C 0.0543(3) 0.6821(4) 0.6890(4) 0.0390(13) Uani 1 1 d .
O14 O 0.44100(18) 0.5824(2) 0.72470(19) 0.0243(7) Uani 1 1 d .
N3 N 0.5184(2) 0.5769(3) 0.6969(2) 0.0233(8) Uani 1 1 d .
N4 N 0.5418(3) 0.5860(3) 0.8862(3) 0.0397(11) Uani 1 1 d .
C36 C 0.5928(3) 0.5794(3) 0.7570(3) 0.0280(11) Uani 1 1 d .
C37 C 0.6082(3) 0.5872(4) 0.8467(3) 0.0342(12) Uani 1 1 d .
C38 C 0.6938(4) 0.6002(4) 0.9124(4) 0.0500(15) Uani 1 1 d .
C39 C 0.6777(5) 0.6071(5) 0.9922(4) 0.0629(18) Uani 1 1 d .
O15 O 0.2219(2) 0.3475(2) 0.3299(2) 0.0312(8) Uani 1 1 d .
N5 N 0.2086(2) 0.2614(3) 0.3331(3) 0.0297(9) Uani 1 1 d .
C40 C 0.5828(5) 0.5955(4) 0.9724(4) 0.0585(17) Uani 1 1 d .
H40 H 0.5512 0.5945 1.0130 0.076 Uiso 1 1 calc R
C41 C 0.1392(3) 0.1872(4) 0.2602(3) 0.0340(12) Uani 1 1 d .
C42 C 0.0747(3) 0.1859(4) 0.1801(3) 0.0370(13) Uani 1 1 d .
C43 C -0.0020(4) 0.1067(5) 0.1043(4) 0.0612(19) Uani 1 1 d .
H43 H -0.0226 0.0430 0.0953 0.080 Uiso 1 1 calc R
N6 N 0.0783(3) 0.2629(3) 0.1654(3) 0.0419(11) Uani 1 1 d .
H6 H 0.1206 0.3222 0.2043 0.054 Uiso 1 1 calc R
C44 C -0.0444(5) 0.1392(6) 0.0417(5) 0.082(2) Uani 1 1 d .
H44 H -0.0984 0.1008 -0.0171 0.115 Uiso 1 1 calc R
C45 C 0.0067(4) 0.2349(5) 0.0817(4) 0.0575(17) Uani 1 1 d .
H45 H -0.0054 0.2755 0.0558 0.075 Uiso 1 1 calc R
O1X O 0.43221(18) 0.6745(2) 0.62172(19) 0.0237(7) Uani 1 1 d .
O2X O 0.41154(18) 0.2963(2) 0.40804(19) 0.0216(7) Uani 1 1 d .
O3X O 0.58256(17) 0.4987(2) 0.54516(18) 0.0201(7) Uani 1 1 d .
O4X O 0.31695(18) 0.4126(2) 0.52378(19) 0.0224(7) Uani 1 1 d .
Cl1 Cl 0.24488(8) 0.54368(9) 0.34923(8) 0.0369(3) Uani 1 1 d .
O1W O 0.5698(2) 0.2643(2) 0.5150(2) 0.0315(8) Uani 1 1 d .
H1WA H 0.534(3) 0.282(3) 0.540(3) 0.041 Uiso 1 1 d .
H1WB H 0.617(3) 0.314(4) 0.542(3) 0.041 Uiso 1 1 d .
N1S N 0.938(2) 0.360(2) 0.946(2) 0.112(9) Uiso 0.25 1 d P
C1S C 0.9066(19) 0.387(2) 0.895(2) 0.073(8) Uiso 0.25 1 d P
C2S C 0.909(2) 0.485(3) 0.888(3) 0.103(11) Uiso 0.25 1 d P
N2S N 0.0666(14) 0.1080(16) 0.8308(15) 0.064(6) Uiso 0.25 1 d P
C3S C 0.100(2) 0.176(3) 0.868(2) 0.083(9) Uiso 0.25 1 d P
C4S C 0.0758(16) 0.2277(18) 0.8640(17) 0.055(6) Uiso 0.25 1 d P
O2W O 0.929(2) 0.415(2) 0.819(2) 0.071(9) Uiso 0.15 1 d P
O3W O 0.8680(18) 0.402(2) 0.8363(19) 0.088(8) Uiso 0.20 1 d P
H2N H 0.158(4) 0.664(4) 0.696(4) 0.039(19) Uiso 1 1 d .
H4N H 0.468(4) 0.565(4) 0.855(3) 0.053(16) Uiso 1 1 d .
H36 H 0.649(3) 0.579(3) 0.747(3) 0.046(15) Uiso 1 1 d .
H31 H 0.128(3) 0.559(3) 0.448(3) 0.038(14) Uiso 1 1 d .
H34 H -0.073(5) 0.694(5) 0.601(5) 0.10(2) Uiso 1 1 d .
H35 H 0.064(3) 0.715(3) 0.746(3) 0.023(13) Uiso 1 1 d .
H38 H 0.744(4) 0.608(4) 0.902(4) 0.053(18) Uiso 1 1 d .
H39 H 0.723(4) 0.622(4) 1.051(4) 0.061(17) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O4X Fe1 O12 97.24(12) . .
O4X Fe1 O10 100.25(12) . .
O12 Fe1 O10 89.13(12) . .
O4X Fe1 O13 88.61(12) . .
O12 Fe1 O13 100.34(12) . .
O10 Fe1 O13 166.17(11) . .
O4X Fe1 O1 172.88(13) . .
O12 Fe1 O1 85.88(12) . .
O10 Fe1 O1 86.15(12) . .
O13 Fe1 O1 84.52(11) . .
O4X Fe1 O14 99.47(11) . .
O12 Fe1 O14 163.26(12) . .
O10 Fe1 O14 86.99(11) . .
O13 Fe1 O14 81.06(11) . .
O1 Fe1 O14 77.62(11) . .
O1X Fe2 O6 98.19(13) . .
O1X Fe2 O3 95.09(12) . .
O6 Fe2 O3 95.80(13) . .
O1X Fe2 O2 173.10(12) . .
O6 Fe2 O2 87.23(12) . .
O3 Fe2 O2 88.58(12) . .
O1X Fe2 O14 87.86(12) . .
O6 Fe2 O14 89.36(12) . .
O3 Fe2 O14 173.62(11) . .
O2 Fe2 O14 87.93(12) . .
O1X Fe2 O13 95.03(11) . .
O6 Fe2 O13 163.07(12) . .
O3 Fe2 O13 93.50(11) . .
O2 Fe2 O13 78.88(11) . .
O14 Fe2 O13 80.59(11) . .
O1X Fe3 O7 175.44(12) 2_666 .
O1X Fe3 O2X 83.47(12) 2_666 .
O7 Fe3 O2X 95.21(12) . .
O1X Fe3 O4 91.46(12) 2_666 .
O7 Fe3 O4 89.61(13) . .
O2X Fe3 O4 174.09(12) . .
O1X Fe3 O5 96.20(13) 2_666 .
O7 Fe3 O5 88.20(13) . .
O2X Fe3 O5 92.11(12) . .
O4 Fe3 O5 91.45(13) . .
O1X Fe3 O1W 91.25(12) 2_666 .
O7 Fe3 O1W 84.36(13) . .
O2X Fe3 O1W 89.49(12) . .
O4 Fe3 O1W 87.59(13) . .
O5 Fe3 O1W 172.51(14) . .
O1X Fe3 Fe4 43.04(8) 2_666 2_666
O7 Fe3 Fe4 135.38(9) . 2_666
O2X Fe3 Fe4 40.45(8) . 2_666
O4 Fe3 Fe4 134.33(9) . 2_666
O5 Fe3 Fe4 96.48(10) . 2_666
O1W Fe3 Fe4 89.48(9) . 2_666
O2X Fe4 O3X 114.55(12) 2_666 2_666
O2X Fe4 O3X 102.39(12) 2_666 .
O3X Fe4 O3X 84.96(11) 2_666 .
O2X Fe4 O1X 85.65(12) 2_666 .
O3X Fe4 O1X 94.42(11) 2_666 .
O3X Fe4 O1X 171.44(12) . .
O2X Fe4 N3 123.16(13) 2_666 .
O3X Fe4 N3 121.89(13) 2_666 .
O3X Fe4 N3 89.05(12) . .
O1X Fe4 N3 84.03(12) . .
O2X Fe4 Fe4 115.16(9) 2_666 2_666
O3X Fe4 Fe4 43.18(8) 2_666 2_666
O3X Fe4 Fe4 41.77(7) . 2_666
O1X Fe4 Fe4 136.96(8) . 2_666
N3 Fe4 Fe4 110.00(10) . 2_666
O2X Fe4 Fe3 43.63(8) 2_666 2_666
O3X Fe4 Fe3 108.42(9) 2_666 2_666
O3X Fe4 Fe3 145.99(8) . 2_666
O1X Fe4 Fe3 42.04(8) . 2_666
N3 Fe4 Fe3 108.05(10) . 2_666
Fe4 Fe4 Fe3 141.34(4) 2_666 2_666
O2X Fe5 O4X 99.46(12) . .
O2X Fe5 O8 93.48(12) . .
O4X Fe5 O8 165.62(12) . .
O2X Fe5 O9 88.86(12) . .
O4X Fe5 O9 94.17(12) . .
O8 Fe5 O9 92.32(13) . .
O2X Fe5 O11 170.87(13) . .
O4X Fe5 O11 88.86(12) . .
O8 Fe5 O11 78.70(12) . .
O9 Fe5 O11 86.78(12) . .
O2X Fe5 N5 92.25(13) . .
O4X Fe5 N5 86.34(13) . .
O8 Fe5 N5 86.91(14) . .
O9 Fe5 N5 178.69(13) . .
O11 Fe5 N5 92.03(13) . .
O3X Fe6 O15 108.13(13) 2_666 .
O3X Fe6 O4X 92.64(12) 2_666 .
O15 Fe6 O4X 92.47(13) . .
O3X Fe6 N1 131.70(13) 2_666 .
O15 Fe6 N1 120.16(13) . .
O4X Fe6 N1 84.51(13) . .
O3X Fe6 Cl1 94.63(9) 2_666 .
O15 Fe6 Cl1 86.52(10) . .
O4X Fe6 Cl1 172.61(9) . .
N1 Fe6 Cl1 89.67(10) . .
C1 O1 Fe1 130.9(3) . .
C1 O2 Fe2 128.0(3) . .
O2 C1 O1 124.8(4) . .
O2 C1 C2 116.8(4) . .
O1 C1 C2 118.4(4) . .
C4 C2 C3 121.5(6) . .
C4 C2 C1 113.7(5) . .
C3 C2 C1 110.2(5) . .
C4 C2 C5 100.9(6) . .
C3 C2 C5 102.1(5) . .
C1 C2 C5 106.0(5) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C6 O3 Fe2 129.1(3) . .
C6 O4 Fe3 137.0(3) 2_666 .
O4 C6 O3 123.5(4) 2_666 .
O4 C6 C7 117.0(4) 2_666 .
O3 C6 C7 119.5(4) . .
C6 C7 C10 111.5(4) . .
C6 C7 C9 106.9(4) . .
C10 C7 C9 111.0(4) . .
C6 C7 C8 107.7(4) . .
C10 C7 C8 111.1(4) . .
C9 C7 C8 108.3(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 O5 Fe3 131.9(3) . .
C11 O6 Fe2 132.5(3) 2_666 .
O5 C11 O6 125.1(4) . 2_666
O5 C11 C12 116.9(4) . .
O6 C11 C12 118.0(5) 2_666 .
C14 C12 C13 113.2(5) . .
C14 C12 C11 108.8(5) . .
C13 C12 C11 111.8(5) . .
C14 C12 C15 108.0(6) . .
C13 C12 C15 106.4(6) . .
C11 C12 C15 108.4(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O7 Fe3 131.7(3) . .
C16 O8 Fe5 132.8(3) . .
O8 C16 O7 123.3(4) . .
O8 C16 C17 119.2(4) . .
O7 C16 C17 117.5(4) . .
C21 O9 Fe5 127.5(3) . .
C21 O10 Fe1 132.2(3) . .
O10 C21 O9 124.0(4) . .
O10 C21 C22 118.8(4) . .
O9 C21 C22 117.1(4) . .
C23 C22 C21 110.0(4) . .
C23 C22 C24 110.0(4) . .
C21 C22 C24 108.7(4) . .
C23 C22 C25 110.0(4) . .
C21 C22 C25 108.2(4) . .
C24 C22 C25 110.0(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O11 Fe5 139.1(3) . .
C26 O12 Fe1 122.5(3) . .
O11 C26 O12 124.4(4) . .
O11 C26 C27 116.1(4) . .
O12 C26 C27 119.4(4) . .
C30 C27 C29 109.6(5) . .
C30 C27 C26 109.5(5) . .
C29 C27 C26 112.0(4) . .
C30 C27 C28 107.9(5) . .
C29 C27 C28 111.2(5) . .
C26 C27 C28 106.6(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 O13 Fe1 115.5(2) . .
N1 O13 Fe2 114.2(2) . .
Fe1 O13 Fe2 99.26(11) . .
C31 N1 O13 114.2(4) . .
C31 N1 Fe6 129.1(3) . .
O13 N1 Fe6 116.4(2) . .
C35 N2 C32 110.7(4) . .
C35 N2 H2N 111(6) . .
C32 N2 H2N 134(6) . .
N1 C31 C32 130.4(4) . .
N1 C31 H31 114(3) . .
C32 C31 H31 116(3) . .
N2 C32 C33 106.4(4) . .
N2 C32 C31 128.3(4) . .
C33 C32 C31 125.3(4) . .
C32 C33 C34 107.2(5) . .
C32 C33 H33 126.4 . .
C34 C33 H33 126.4 . .
C35 C34 C33 107.2(4) . .
C35 C34 H34 134(4) . .
C33 C34 H34 118(4) . .
N2 C35 C34 108.5(5) . .
N2 C35 H35 120(3) . .
C34 C35 H35 130(3) . .
N3 O14 Fe2 112.4(2) . .
N3 O14 Fe1 120.9(2) . .
Fe2 O14 Fe1 98.61(11) . .
C36 N3 O14 115.0(4) . .
C36 N3 Fe4 126.2(3) . .
O14 N3 Fe4 117.7(2) . .
C40 N4 C37 109.2(5) . .
C40 N4 H4N 119(3) . .
C37 N4 H4N 130(3) . .
N3 C36 C37 129.9(5) . .
N3 C36 H36 122(3) . .
C37 C36 H36 108(3) . .
N4 C37 C38 107.3(4) . .
N4 C37 C36 126.2(4) . .
C38 C37 C36 126.5(5) . .
C37 C38 C39 107.5(5) . .
C37 C38 H38 120(4) . .
C39 C38 H38 132(4) . .
C40 C39 C38 106.9(5) . .
C40 C39 H39 125(3) . .
C38 C39 H39 128(3) . .
N5 O15 Fe6 120.3(2) . .
C41 N5 O15 114.4(4) . .
C41 N5 Fe5 132.8(4) . .
O15 N5 Fe5 112.6(2) . .
N4 C40 C39 109.1(5) . .
N4 C40 H40 125.5 . .
C39 C40 H40 125.5 . .
N5 C41 C42 127.0(5) . .
N6 C42 C43 107.6(5) . .
N6 C42 C41 126.1(4) . .
C43 C42 C41 126.4(5) . .
C42 C43 C44 106.6(6) . .
C42 C43 H43 126.7 . .
C44 C43 H43 126.7 . .
C45 N6 C42 110.0(5) . .
C45 N6 H6 125.0 . .
C42 N6 H6 125.0 . .
C45 C44 C43 107.3(5) . .
C45 C44 H44 126.3 . .
C43 C44 H44 126.3 . .
C44 C45 N6 108.4(6) . .
C44 C45 H45 125.8 . .
N6 C45 H45 125.8 . .
Fe2 O1X Fe3 119.35(15) . 2_666
Fe2 O1X Fe4 126.29(15) . .
Fe3 O1X Fe4 94.92(12) 2_666 .
Fe4 O2X Fe5 133.78(16) 2_666 .
Fe4 O2X Fe3 95.92(12) 2_666 .
Fe5 O2X Fe3 127.65(15) . .
Fe6 O3X Fe4 116.97(14) 2_666 2_666
Fe6 O3X Fe4 126.66(15) 2_666 .
Fe4 O3X Fe4 95.04(11) 2_666 .
Fe1 O4X Fe5 120.03(15) . .
Fe1 O4X Fe6 125.04(15) . .
Fe5 O4X Fe6 113.54(13) . .
Fe3 O1W H1WA 103(3) . .
Fe3 O1W H1WB 115(4) . .
H1WA O1W H1WB 105(5) . .
O3W C1S N1S 171(4) . .
O3W C1S C2S 45.4(19) . .
N1S C1S C2S 144(3) . .
O3W C1S O2W 41.0(18) . .
N1S C1S O2W 142(3) . .
C2S C1S O2W 49.1(17) . .
O3W C2S O2W 50(2) . .
O3W C2S C1S 45(2) . .
O2W C2S C1S 66(2) . .
C3S N2S C4S 28(2) . .
N2S C3S C4S 126(4) . .
C3S C4S N2S 26(2) . .
O3W O2W C2S 55(2) . .
O3W O2W C1S 44(2) . .
C2S O2W C1S 65(2) . .
O2W O3W C1S 95(3) . .
O2W O3W C2S 75(3) . .
C1S O3W C2S 89(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4X 1.853(3) .
Fe1 O12 1.992(3) .
Fe1 O10 2.045(3) .
Fe1 O13 2.061(3) .
Fe1 O1 2.078(3) .
Fe1 O14 2.103(3) .
Fe2 O1X 1.858(3) .
Fe2 O6 1.994(3) .
Fe2 O3 1.994(3) .
Fe2 O2 2.047(3) .
Fe2 O14 2.081(3) .
Fe2 O13 2.103(3) .
Fe3 O1X 1.935(3) 2_666
Fe3 O7 1.981(3) .
Fe3 O2X 1.997(3) .
Fe3 O4 1.998(3) .
Fe3 O5 2.011(3) .
Fe3 O1W 2.103(3) .
Fe3 Fe4 2.8790(9) 2_666
Fe4 O2X 1.878(3) 2_666
Fe4 O3X 1.907(3) 2_666
Fe4 O3X 1.959(3) .
Fe4 O1X 1.972(3) .
Fe4 N3 2.077(4) .
Fe4 Fe4 2.8520(13) 2_666
Fe4 Fe3 2.8790(9) 2_666
Fe5 O2X 1.882(3) .
Fe5 O4X 1.950(3) .
Fe5 O8 2.031(3) .
Fe5 O9 2.061(3) .
Fe5 O11 2.101(3) .
Fe5 N5 2.137(4) .
Fe6 O3X 1.846(3) 2_666
Fe6 O15 1.905(3) .
Fe6 O4X 1.969(3) .
Fe6 N1 2.077(4) .
Fe6 Cl1 2.3888(13) .
O1 C1 1.267(5) .
O2 C1 1.259(5) .
C1 C2 1.526(7) .
C2 C4 1.433(8) .
C2 C3 1.451(8) .
C2 C5 1.620(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O3 C6 1.269(5) .
O4 C6 1.265(5) 2_666
C6 O4 1.265(5) 2_666
C6 C7 1.508(6) .
C7 C10 1.511(6) .
C7 C9 1.530(7) .
C7 C8 1.538(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O5 C11 1.258(6) .
O6 C11 1.259(5) 2_666
C11 O6 1.259(5) 2_666
C11 C12 1.518(6) .
C12 C14 1.503(9) .
C12 C13 1.513(8) .
C12 C15 1.558(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O7 C16 1.279(5) .
O8 C16 1.261(5) .
C16 C17 1.517(6) .
O9 C21 1.277(5) .
O10 C21 1.258(5) .
C21 C22 1.532(6) .
C22 C23 1.515(7) .
C22 C24 1.537(6) .
C22 C25 1.552(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O11 C26 1.258(5) .
O12 C26 1.260(5) .
C26 C27 1.523(6) .
C27 C30 1.505(8) .
C27 C29 1.518(7) .
C27 C28 1.550(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O13 N1 1.398(4) .
N1 C31 1.299(5) .
N2 C35 1.345(6) .
N2 C32 1.361(6) .
N2 H2N 0.60(5) .
C31 C32 1.414(6) .
C31 H31 0.94(5) .
C32 C33 1.392(6) .
C33 C34 1.412(7) .
C33 H33 0.9500 .
C34 C35 1.358(7) .
C34 H34 1.05(7) .
C35 H35 0.82(4) .
O14 N3 1.403(4) .
N3 C36 1.292(5) .
N4 C40 1.349(6) .
N4 C37 1.373(6) .
N4 H4N 1.04(5) .
C36 C37 1.415(6) .
C36 H36 0.93(5) .
C37 C38 1.391(6) .
C38 C39 1.400(8) .
C38 H38 0.85(5) .
C39 C40 1.377(9) .
C39 H39 0.95(5) .
O15 N5 1.393(5) .
N5 C41 1.285(5) .
C40 H40 0.9500 .
C41 C42 1.437(7) .
C42 N6 1.362(7) .
C42 C43 1.380(7) .
C43 C44 1.431(9) .
C43 H43 0.9500 .
N6 C45 1.360(6) .
N6 H6 0.8800 .
C44 C45 1.355(9) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O1X Fe3 1.935(3) 2_666
O2X Fe4 1.878(3) 2_666
O3X Fe6 1.846(3) 2_666
O3X Fe4 1.907(3) 2_666
O1W H1WA 0.80(5) .
O1W H1WB 0.83(5) .
N1S C1S 1.17(4) .
C1S O3W 1.15(3) .
C1S C2S 1.62(5) .
C1S O2W 1.64(4) .
C2S O3W 1.16(4) .
C2S O2W 1.36(4) .
N2S C3S 0.93(3) .
N2S C4S 1.71(3) .
C3S C4S 0.99(4) .
O2W O3W 1.08(3) .
