# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Li-Min Zheng'
_publ_contact_author_address     
;
Coordination Chemistry Institute
Nanjing University
State Key Laboratory of Coordinatio
Nanjing 210093
CHINA
;
_publ_contact_author_email       LMZHENG@NJU.EDU.CN

_publ_section_title              
;
An iron(III) phosphonate cluster containing a
nonanuclear ring
;
loop_
_publ_author_name
'Li-Min Zheng.'
'Silvio Decurtins'
'Wenxin Du.'
'Yi-Zhi Li.'
Y.-S.Ma
'You Song.'
;
O.Waldmann
;
'Jun-Jie Wang.'
'Xin-Quan Xin.'
H.-C.Yao

# Attachment 'w22-pp.cif'

data_[Fe9(m-OH)7(m-O)2(O3PC6H9)8(py)12].6H2O
_database_code_depnum_ccdc_archive 'CCDC 271256'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H151 Fe9 N12 O39 P8'
_chemical_formula_weight         2991.82

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'C 2 '
_symmetry_space_group_name_Hall  'C 2y '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   26.2680(6)
_cell_length_b                   18.9292(5)
_cell_length_c                   16.8729(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.4620(10)
_cell_angle_gamma                90.00
_cell_volume                     7375.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6697
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            green-yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3098
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12031
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.03
_reflns_number_total             10256
_reflns_number_gt                9107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.057(15)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10256
_refine_ls_number_parameters     833
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.44269(6) 0.5000 0.0220(3) Uani 1 2 d S . .
Fe2 Fe 0.48057(3) 0.30420(4) 0.32835(5) 0.01950(18) Uani 1 1 d . . .
Fe3 Fe 0.36318(3) 0.23834(4) 0.35325(5) 0.01895(17) Uani 1 1 d . . .
Fe4 Fe 0.36904(4) 0.07169(5) 0.24385(6) 0.02434(19) Uani 1 1 d . . .
Fe5 Fe 0.52226(3) 0.04489(5) 0.41647(5) 0.02289(19) Uani 1 1 d . . .
P1 P 0.38204(7) 0.40123(9) 0.33015(10) 0.0244(3) Uani 1 1 d . . .
P2 P 0.59617(6) 0.19736(8) 0.42816(9) 0.0192(3) Uani 1 1 d . . .
P3 P 0.37229(6) 0.22466(8) 0.17415(10) 0.0219(3) Uani 1 1 d . . .
P4 P 0.41374(6) -0.04092(8) 0.40005(9) 0.0220(3) Uani 1 1 d . . .
N1 N 0.5246(3) 0.5306(3) 0.4363(4) 0.0413(14) Uani 1 1 d . . .
N2 N 0.5065(2) 0.3654(3) 0.2393(4) 0.0405(14) Uani 1 1 d . . .
N3 N 0.2655(2) 0.2427(4) 0.3038(4) 0.0442(15) Uani 1 1 d . . .
N4 N 0.2748(2) 0.0582(3) 0.1691(4) 0.0300(12) Uani 1 1 d . . .
N5 N 0.3755(3) -0.0033(4) 0.1458(4) 0.0433(15) Uani 1 1 d . . .
N6 N 0.5465(2) -0.0127(3) 0.3227(4) 0.0366(13) Uani 1 1 d . . .
O1 O 0.52381(18) 0.3705(2) 0.4405(3) 0.0299(10) Uani 1 1 d . . .
H1A H 0.5443 0.3422 0.4830 0.036 Uiso 1 1 d R . .
O2 O 0.44981(15) 0.2435(2) 0.3968(2) 0.0206(8) Uani 1 1 d . . .
H2B H 0.4617 0.2015 0.3979 0.025 Uiso 1 1 d R . .
O3 O 0.36074(17) 0.1327(2) 0.3339(3) 0.0294(10) Uani 1 1 d . . .
O4 O 0.45445(19) 0.0842(2) 0.3074(3) 0.0329(10) Uani 1 1 d . . .
H4A H 0.4650 0.1146 0.2809 0.039 Uiso 1 1 d R . .
O5 O 0.5000 0.0960(3) 0.5000 0.0249(13) Uani 1 2 d S . .
H5A H 0.4732 0.1239 0.4945 0.030 Uiso 0.25 1 d PR . .
H5B H 0.5134 0.0925 0.5567 0.030 Uiso 0.25 1 d PR . .
O6 O 0.41961(19) 0.4547(2) 0.4042(3) 0.0326(10) Uani 1 1 d . . .
O7 O 0.41624(17) 0.3718(2) 0.2849(3) 0.0237(9) Uani 1 1 d . . .
O8 O 0.36009(18) 0.3400(2) 0.3700(3) 0.0307(10) Uani 1 1 d . . .
O9 O 0.55279(18) 0.2517(2) 0.3625(3) 0.0256(9) Uani 1 1 d . . .
O10 O 0.62466(17) 0.2214(2) 0.5235(3) 0.0285(10) Uani 1 1 d . . .
O11 O 0.5690(2) 0.1267(2) 0.4147(3) 0.0319(10) Uani 1 1 d . . .
O12 O 0.43730(15) 0.2381(2) 0.2220(3) 0.0277(9) Uani 1 1 d . . .
O13 O 0.34255(18) 0.2507(2) 0.2256(3) 0.0314(10) Uani 1 1 d . . .
O14 O 0.36015(16) 0.1447(2) 0.1543(2) 0.0238(9) Uani 1 1 d . . .
O15 O 0.36538(19) -0.0121(2) 0.3113(3) 0.0335(10) Uani 1 1 d . . .
O16 O 0.47364(17) -0.0394(2) 0.4017(3) 0.0301(10) Uani 1 1 d . . .
O17 O 0.41375(19) -0.0013(2) 0.4812(3) 0.0287(9) Uani 1 1 d . . .
C1 C 0.5786(4) 0.5271(4) 0.4403(5) 0.049(2) Uani 1 1 d . . .
H1 H 0.6056 0.4937 0.4771 0.059 Uiso 1 1 calc R . .
C2 C 0.5925(3) 0.5734(5) 0.3895(5) 0.051(2) Uani 1 1 d . . .
H2 H 0.6286 0.5710 0.3922 0.062 Uiso 1 1 calc R . .
C3 C 0.5522(3) 0.6232(5) 0.3345(6) 0.053(2) Uani 1 1 d . . .
H3 H 0.5615 0.6542 0.3005 0.064 Uiso 1 1 calc R . .
C4 C 0.4982(3) 0.6267(5) 0.3305(6) 0.050(2) Uani 1 1 d . . .
H4 H 0.4712 0.6601 0.2937 0.060 Uiso 1 1 calc R . .
C5 C 0.4844(4) 0.5804(5) 0.3813(5) 0.050(2) Uani 1 1 d . . .
H5 H 0.4482 0.5828 0.3786 0.060 Uiso 1 1 calc R . .
C6 C 0.5277(4) 0.3320(5) 0.1876(5) 0.054(2) Uani 1 1 d . . .
H6 H 0.5333 0.2834 0.1916 0.065 Uiso 1 1 calc R . .
C7 C 0.5405(4) 0.3714(5) 0.1298(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.5547 0.3491 0.0952 0.070 Uiso 1 1 calc R . .
C8 C 0.5322(3) 0.4442(5) 0.1238(6) 0.057(2) Uani 1 1 d . . .
H8 H 0.5407 0.4705 0.0851 0.068 Uiso 1 1 calc R . .
C9 C 0.5110(4) 0.4775(5) 0.1755(5) 0.055(2) Uani 1 1 d . . .
H9 H 0.5054 0.5261 0.1715 0.066 Uiso 1 1 calc R . .
C10 C 0.4982(3) 0.4381(4) 0.2333(6) 0.050(2) Uani 1 1 d . . .
H10 H 0.4840 0.4604 0.2679 0.061 Uiso 1 1 calc R . .
C11 C 0.2289(3) 0.2334(4) 0.2121(5) 0.0476(19) Uani 1 1 d . . .
H11 H 0.2443 0.2294 0.1727 0.057 Uiso 1 1 calc R . .
C12 C 0.1693(3) 0.2301(5) 0.1792(5) 0.0509(19) Uani 1 1 d . . .
H12 H 0.1449 0.2239 0.1178 0.061 Uiso 1 1 calc R . .
C13 C 0.1464(3) 0.2360(4) 0.2380(5) 0.0432(17) Uani 1 1 d . . .
H13 H 0.1065 0.2338 0.2160 0.052 Uiso 1 1 calc R . .
C14 C 0.1830(4) 0.2453(5) 0.3297(5) 0.060(2) Uani 1 1 d . . .
H14 H 0.1676 0.2492 0.3691 0.072 Uiso 1 1 calc R . .
C15 C 0.2426(3) 0.2486(4) 0.3626(6) 0.0486(19) Uani 1 1 d . . .
H15 H 0.2670 0.2548 0.4240 0.058 Uiso 1 1 calc R . .
C16 C 0.2430(3) 0.0819(5) 0.0808(5) 0.049(2) Uani 1 1 d . . .
H16 H 0.2619 0.0977 0.0496 0.059 Uiso 1 1 calc R . .
C17 C 0.1828(4) 0.0819(5) 0.0392(8) 0.070(3) Uani 1 1 d . . .
H17 H 0.1615 0.0978 -0.0199 0.084 Uiso 1 1 calc R . .
C18 C 0.1545(4) 0.0582(5) 0.0859(7) 0.067(3) Uani 1 1 d . . .
H18 H 0.1143 0.0582 0.0580 0.081 Uiso 1 1 calc R . .
C19 C 0.1864(4) 0.0345(5) 0.1741(6) 0.064(2) Uani 1 1 d . . .
H19 H 0.1674 0.0186 0.2053 0.076 Uiso 1 1 calc R . .
C20 C 0.2465(3) 0.0344(5) 0.2157(5) 0.049(2) Uani 1 1 d . . .
H20 H 0.2678 0.0186 0.2748 0.059 Uiso 1 1 calc R . .
C21 C 0.4128(3) 0.0178(5) 0.1134(5) 0.0460(19) Uani 1 1 d . . .
H21 H 0.4276 0.0635 0.1240 0.055 Uiso 1 1 calc R . .
C22 C 0.4281(4) -0.0294(5) 0.0653(6) 0.056(2) Uani 1 1 d . . .
H22 H 0.4531 -0.0153 0.0436 0.067 Uiso 1 1 calc R . .
C23 C 0.4060(4) -0.0977(4) 0.0495(5) 0.050(2) Uani 1 1 d . . .
H23 H 0.4163 -0.1293 0.0172 0.060 Uiso 1 1 calc R . .
C24 C 0.3687(3) -0.1188(5) 0.0818(6) 0.053(2) Uani 1 1 d . . .
H24 H 0.3539 -0.1645 0.0713 0.064 Uiso 1 1 calc R . .
C25 C 0.3534(3) -0.0716(4) 0.1300(5) 0.0431(18) Uani 1 1 d . . .
H25 H 0.3284 -0.0857 0.1517 0.052 Uiso 1 1 calc R . .
C26 C 0.5729(4) 0.0237(4) 0.2805(5) 0.0464(19) Uani 1 1 d . . .
H26 H 0.5822 0.0712 0.2933 0.056 Uiso 1 1 calc R . .
C27 C 0.5855(4) -0.0110(5) 0.2194(6) 0.054(2) Uani 1 1 d . . .
H27 H 0.6032 0.0133 0.1912 0.065 Uiso 1 1 calc R . .
C28 C 0.5717(3) -0.0821(5) 0.2003(6) 0.054(2) Uani 1 1 d . . .
H28 H 0.5801 -0.1053 0.1594 0.065 Uiso 1 1 calc R . .
C29 C 0.5452(4) -0.1184(5) 0.2425(6) 0.057(2) Uani 1 1 d . . .
H29 H 0.5360 -0.1659 0.2298 0.069 Uiso 1 1 calc R . .
C30 C 0.5326(3) -0.0837(4) 0.3036(5) 0.0412(17) Uani 1 1 d . . .
H30 H 0.5149 -0.1080 0.3318 0.049 Uiso 1 1 calc R . .
C31 C 0.3254(2) 0.4546(3) 0.2436(4) 0.0252(13) Uani 1 1 d . . .
C32 C 0.3392(3) 0.5161(4) 0.2207(4) 0.0333(15) Uani 1 1 d . . .
H32 H 0.3769 0.5288 0.2355 0.040 Uiso 1 1 calc R . .
C33 C 0.2868(3) 0.5638(5) 0.1673(5) 0.0466(19) Uani 1 1 d . . .
H33A H 0.2951 0.5945 0.1289 0.056 Uiso 1 1 calc R . .
H33B H 0.2811 0.5934 0.2092 0.056 Uiso 1 1 calc R . .
C34 C 0.2306(3) 0.5233(5) 0.1087(5) 0.054(2) Uani 1 1 d . . .
H34A H 0.1996 0.5564 0.0749 0.064 Uiso 1 1 calc R . .
H34B H 0.2357 0.4936 0.0661 0.064 Uiso 1 1 calc R . .
C35 C 0.2148(3) 0.4777(5) 0.1681(5) 0.050(2) Uani 1 1 d . . .
H35A H 0.2007 0.5077 0.2000 0.061 Uiso 1 1 calc R . .
H35B H 0.1839 0.4455 0.1304 0.061 Uiso 1 1 calc R . .
C36 C 0.2663(3) 0.4354(4) 0.2359(6) 0.050(2) Uani 1 1 d . . .
H36A H 0.2589 0.3858 0.2200 0.060 Uiso 1 1 calc R . .
H36B H 0.2688 0.4412 0.2947 0.060 Uiso 1 1 calc R . .
C37 C 0.6536(3) 0.1863(4) 0.4008(4) 0.0336(15) Uani 1 1 d . . .
C38 C 0.6624(3) 0.2314(4) 0.3465(5) 0.0481(18) Uani 1 1 d . . .
H38 H 0.6366 0.2691 0.3244 0.058 Uiso 1 1 calc R . .
C39 C 0.7086(3) 0.2292(4) 0.3166(5) 0.0457(18) Uani 1 1 d . . .
H39A H 0.6905 0.2421 0.2534 0.055 Uiso 1 1 calc R . .
H39B H 0.7372 0.2652 0.3499 0.055 Uiso 1 1 calc R . .
C40 C 0.7398(4) 0.1606(5) 0.3279(6) 0.060(2) Uani 1 1 d . . .
H40A H 0.7787 0.1694 0.3378 0.071 Uiso 1 1 calc R . .
H40B H 0.7196 0.1322 0.2738 0.071 Uiso 1 1 calc R . .
C41 C 0.7419(4) 0.1216(6) 0.4085(6) 0.063(2) Uani 1 1 d . . .
H41A H 0.7732 0.1421 0.4624 0.076 Uiso 1 1 calc R . .
H41B H 0.7527 0.0731 0.4054 0.076 Uiso 1 1 calc R . .
C42 C 0.6883(3) 0.1195(5) 0.4222(6) 0.054(2) Uani 1 1 d . . .
H42A H 0.6745 0.0764 0.3879 0.065 Uiso 1 1 d R . .
H42B H 0.7000 0.1064 0.4841 0.065 Uiso 1 1 d R . .
C43 C 0.3407(3) 0.2660(4) 0.0647(5) 0.0355(16) Uani 1 1 d . . .
C44 C 0.3454(3) 0.3360(4) 0.0503(5) 0.0362(15) Uani 1 1 d . . .
H44 H 0.3786 0.3575 0.0948 0.043 Uiso 1 1 calc R . .
C45 C 0.3064(4) 0.3848(4) -0.0247(5) 0.0466(18) Uani 1 1 d . . .
H45A H 0.3259 0.4281 -0.0254 0.056 Uiso 1 1 calc R . .
H45B H 0.2712 0.3960 -0.0219 0.056 Uiso 1 1 calc R . .
C46 C 0.2947(4) 0.3370(4) -0.1043(5) 0.0453(18) Uani 1 1 d . . .
H46A H 0.3302 0.3344 -0.1083 0.054 Uiso 1 1 calc R . .
H46B H 0.2664 0.3608 -0.1583 0.054 Uiso 1 1 calc R . .
C47 C 0.2734(3) 0.2615(4) -0.1077(5) 0.0396(16) Uani 1 1 d . . .
H47A H 0.2314 0.2614 -0.1405 0.048 Uiso 1 1 calc R . .
H47B H 0.2870 0.2326 -0.1413 0.048 Uiso 1 1 calc R . .
C48 C 0.2929(3) 0.2277(4) -0.0158(4) 0.0423(17) Uani 1 1 d . . .
H48A H 0.3062 0.1802 -0.0174 0.051 Uiso 1 1 calc R . .
H48B H 0.2595 0.2238 -0.0060 0.051 Uiso 1 1 calc R . .
C49 C 0.4005(3) -0.1343(4) 0.4076(4) 0.0437(18) Uani 1 1 d . . .
C50 C 0.3872(4) -0.1537(5) 0.4721(5) 0.058(2) Uani 1 1 d . . .
H50 H 0.3759 -0.1219 0.5028 0.069 Uiso 1 1 calc R . .
C51 C 0.3923(4) -0.2323(4) 0.4897(6) 0.053(2) Uani 1 1 d . . .
H51A H 0.3584 -0.2469 0.4942 0.063 Uiso 1 1 calc R . .
H51B H 0.4255 -0.2398 0.5485 0.063 Uiso 1 1 calc R . .
C52 C 0.3984(3) -0.2831(4) 0.4233(5) 0.0436(18) Uani 1 1 d . . .
H52A H 0.4390 -0.2941 0.4453 0.052 Uiso 1 1 calc R . .
H52B H 0.3782 -0.3268 0.4199 0.052 Uiso 1 1 calc R . .
C53 C 0.3735(4) -0.2503(5) 0.3293(6) 0.059(2) Uani 1 1 d . . .
H53A H 0.3797 -0.2818 0.2894 0.070 Uiso 1 1 calc R . .
H53B H 0.3321 -0.2432 0.3047 0.070 Uiso 1 1 calc R . .
C54 C 0.4029(4) -0.1801(4) 0.3356(6) 0.055(2) Uani 1 1 d . . .
H54A H 0.3837 -0.1561 0.2778 0.066 Uiso 1 1 calc R . .
H54B H 0.4430 -0.1880 0.3504 0.066 Uiso 1 1 calc R . .
O1W O 0.4441(4) 0.7094(5) 0.1212(7) 0.046(4) Uani 0.494(14) 1 d P . .
H1WA H 0.4316 0.7470 0.1334 0.055 Uiso 0.494(14) 1 d PR . .
H1WB H 0.4161 0.6812 0.0926 0.055 Uiso 0.494(14) 1 d PR . .
O2W O 0.5005(4) 0.7283(6) 0.1495(7) 0.048(4) Uani 0.488(15) 1 d P . .
H2WB H 0.5182 0.6996 0.1323 0.058 Uiso 0.488(15) 1 d PR . .
H2WA H 0.4872 0.7624 0.1124 0.058 Uiso 0.488(15) 1 d PR . .
O3W O 0.7657(5) 0.4475(7) 0.4495(8) 0.058(4) Uani 0.480(15) 1 d P . .
H3WA H 0.7654 0.4750 0.4093 0.070 Uiso 0.480(15) 1 d PR . .
H3WB H 0.7380 0.4583 0.4598 0.070 Uiso 0.480(15) 1 d PR . .
O4W O 0.6771(4) 0.3946(5) 0.4284(5) 0.037(4) Uani 0.484(16) 1 d P A 2
H4WA H 0.6543 0.4252 0.4313 0.044 Uiso 0.484(16) 1 d PR A 2
H4WB H 0.6938 0.3722 0.4780 0.044 Uiso 0.484(16) 1 d PR A 2
O5W O 0.4761(5) 0.1739(5) 0.0356(7) 0.052(4) Uani 0.525(16) 1 d P . .
H5WA H 0.5028 0.1724 0.0207 0.062 Uiso 0.525(16) 1 d PR . .
H5WB H 0.4467 0.1513 -0.0030 0.062 Uiso 0.525(16) 1 d PR . .
O6W O 0.6849(8) 0.4184(11) 0.5068(14) 0.068(8) Uani 0.320(18) 1 d P B 1
H6WA H 0.7027 0.4355 0.5597 0.082 Uiso 0.320(18) 1 d PR B 1
H6WB H 0.6823 0.4496 0.4688 0.082 Uiso 0.320(18) 1 d PR B 1
O7W O 0.5000 0.5880(10) 0.0000 0.049(6) Uani 0.42(2) 2 d SP . .
H7WA H 0.4879 0.5666 0.0321 0.059 Uiso 0.210(11) 1 d PR . .
H7WB H 0.4988 0.6324 0.0070 0.059 Uiso 0.210(11) 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0250(6) 0.0171(6) 0.0229(6) 0.000 0.0106(5) 0.000
Fe2 0.0210(4) 0.0194(4) 0.0179(4) -0.0008(3) 0.0091(3) 0.0010(3)
Fe3 0.0199(4) 0.0191(4) 0.0172(4) -0.0001(3) 0.0083(3) -0.0001(3)
Fe4 0.0222(4) 0.0247(5) 0.0260(4) -0.0004(4) 0.0114(3) 0.0002(3)
Fe5 0.0226(4) 0.0244(5) 0.0214(4) 0.0020(3) 0.0103(3) 0.0008(3)
P1 0.0246(7) 0.0245(8) 0.0223(7) -0.0009(6) 0.0096(6) 0.0002(6)
P2 0.0210(7) 0.0196(8) 0.0161(6) 0.0008(6) 0.0080(6) -0.0006(6)
P3 0.0173(6) 0.0207(8) 0.0254(7) 0.0025(6) 0.0084(6) 0.0013(6)
P4 0.0210(7) 0.0206(8) 0.0210(7) 0.0001(6) 0.0072(6) -0.0019(6)
N1 0.052(3) 0.036(4) 0.046(3) 0.014(3) 0.032(3) 0.003(3)
N2 0.035(3) 0.050(4) 0.030(3) 0.003(3) 0.011(3) 0.005(3)
N3 0.035(3) 0.060(4) 0.043(3) 0.001(3) 0.024(3) -0.011(3)
N4 0.025(3) 0.033(3) 0.040(3) 0.000(2) 0.021(2) 0.000(2)
N5 0.061(4) 0.045(4) 0.032(3) 0.012(3) 0.029(3) 0.006(3)
N6 0.029(3) 0.037(3) 0.049(3) -0.001(3) 0.023(3) 0.005(2)
O1 0.031(2) 0.016(2) 0.037(2) -0.0070(19) 0.012(2) -0.0011(18)
O2 0.0153(17) 0.025(2) 0.0267(19) -0.0006(18) 0.0141(16) 0.0002(16)
O3 0.024(2) 0.038(3) 0.027(2) -0.010(2) 0.0125(18) 0.0003(18)
O4 0.036(2) 0.036(3) 0.029(2) 0.009(2) 0.018(2) 0.003(2)
O5 0.016(2) 0.021(3) 0.037(3) 0.000 0.012(3) 0.000
O6 0.039(2) 0.027(2) 0.038(2) -0.001(2) 0.023(2) 0.0043(19)
O7 0.032(2) 0.017(2) 0.023(2) 0.0019(17) 0.0135(18) 0.0027(17)
O8 0.036(2) 0.027(2) 0.032(2) 0.0069(19) 0.018(2) 0.0017(19)
O9 0.036(2) 0.017(2) 0.0215(19) 0.0011(16) 0.0122(17) 0.0005(17)
O10 0.029(2) 0.021(2) 0.023(2) 0.0005(18) 0.0022(17) 0.0015(17)
O11 0.046(3) 0.010(2) 0.044(3) -0.0020(19) 0.024(2) -0.0058(18)
O12 0.0123(17) 0.037(2) 0.033(2) -0.001(2) 0.0105(17) 0.0018(18)
O13 0.031(2) 0.039(3) 0.0210(19) -0.0068(19) 0.0091(18) -0.0026(19)
O14 0.0204(19) 0.034(2) 0.0194(18) -0.0020(18) 0.0115(16) 0.0036(17)
O15 0.040(3) 0.019(2) 0.040(3) -0.006(2) 0.018(2) -0.0052(19)
O16 0.025(2) 0.034(3) 0.029(2) 0.012(2) 0.0106(18) 0.0089(18)
O17 0.037(2) 0.026(2) 0.029(2) 0.0041(19) 0.0215(19) 0.0021(19)
C1 0.070(5) 0.040(5) 0.053(4) -0.005(4) 0.042(4) 0.012(4)
C2 0.047(4) 0.062(5) 0.038(4) 0.021(4) 0.015(3) 0.007(4)
C3 0.049(4) 0.052(5) 0.054(5) 0.001(4) 0.021(4) 0.010(4)
C4 0.050(4) 0.049(5) 0.077(5) 0.002(4) 0.051(4) -0.002(4)
C5 0.057(5) 0.055(5) 0.042(4) -0.006(4) 0.026(4) 0.018(4)
C6 0.061(5) 0.061(6) 0.035(4) -0.016(4) 0.018(4) 0.009(4)
C7 0.056(5) 0.069(6) 0.054(5) -0.007(5) 0.030(4) -0.005(4)
C8 0.052(4) 0.051(5) 0.050(4) 0.024(4) 0.011(4) 0.011(4)
C9 0.053(5) 0.051(5) 0.051(4) -0.014(4) 0.017(4) -0.005(4)
C10 0.041(4) 0.044(5) 0.065(5) 0.025(4) 0.025(4) 0.013(4)
C11 0.038(4) 0.033(4) 0.056(4) -0.001(4) 0.009(3) 0.002(3)
C12 0.046(4) 0.051(5) 0.046(4) 0.002(4) 0.014(3) 0.009(4)
C13 0.029(3) 0.052(5) 0.040(3) -0.012(4) 0.010(3) -0.002(3)
C14 0.077(6) 0.069(6) 0.038(4) 0.005(4) 0.031(4) 0.016(5)
C15 0.041(4) 0.041(5) 0.063(5) 0.017(4) 0.024(4) 0.004(3)
C16 0.040(4) 0.076(6) 0.034(4) 0.026(4) 0.021(3) 0.001(4)
C17 0.071(6) 0.036(5) 0.095(7) -0.005(5) 0.032(6) -0.001(4)
C18 0.063(6) 0.051(6) 0.080(6) -0.006(5) 0.029(5) -0.007(4)
C19 0.056(5) 0.069(6) 0.064(5) 0.010(5) 0.027(4) 0.011(5)
C20 0.031(3) 0.071(6) 0.034(4) 0.011(4) 0.007(3) 0.001(4)
C21 0.057(5) 0.052(5) 0.030(3) -0.007(3) 0.021(3) -0.008(4)
C22 0.054(5) 0.066(6) 0.062(5) 0.018(5) 0.039(4) 0.017(4)
C23 0.065(5) 0.037(5) 0.054(5) 0.008(4) 0.033(4) -0.012(4)
C24 0.043(4) 0.059(5) 0.065(5) 0.031(4) 0.031(4) 0.008(4)
C25 0.039(4) 0.053(5) 0.035(4) -0.009(3) 0.015(3) 0.008(3)
C26 0.071(5) 0.028(4) 0.056(4) 0.004(3) 0.043(4) 0.015(4)
C27 0.063(5) 0.045(5) 0.059(5) -0.008(4) 0.034(4) 0.003(4)
C28 0.037(4) 0.071(6) 0.056(5) 0.006(4) 0.023(4) 0.001(4)
C29 0.058(5) 0.044(5) 0.070(6) 0.003(4) 0.030(5) -0.004(4)
C30 0.052(4) 0.031(4) 0.034(3) 0.003(3) 0.015(3) -0.005(3)
C31 0.025(3) 0.027(3) 0.026(3) -0.007(3) 0.014(2) 0.003(3)
C32 0.035(3) 0.037(4) 0.031(3) 0.009(3) 0.018(3) -0.005(3)
C33 0.043(4) 0.058(5) 0.039(4) -0.006(4) 0.020(3) -0.002(4)
C34 0.051(5) 0.067(6) 0.039(4) 0.016(4) 0.018(4) 0.007(4)
C35 0.041(4) 0.057(5) 0.048(4) -0.011(4) 0.017(4) 0.005(4)
C36 0.031(3) 0.043(5) 0.061(5) 0.017(4) 0.009(3) -0.002(3)
C37 0.032(3) 0.037(4) 0.030(3) 0.010(3) 0.013(3) -0.006(3)
C38 0.051(4) 0.043(5) 0.051(4) 0.006(4) 0.026(4) 0.012(4)
C39 0.052(4) 0.050(5) 0.036(4) 0.008(4) 0.022(3) 0.009(4)
C40 0.046(5) 0.064(6) 0.077(6) -0.013(5) 0.037(4) -0.010(4)
C41 0.053(5) 0.073(6) 0.066(5) 0.008(5) 0.031(4) 0.014(4)
C42 0.043(4) 0.052(5) 0.065(5) 0.024(4) 0.024(4) -0.013(4)
C43 0.043(4) 0.026(4) 0.042(4) -0.016(3) 0.024(3) -0.019(3)
C44 0.034(3) 0.039(4) 0.036(3) -0.002(3) 0.017(3) 0.004(3)
C45 0.059(5) 0.038(4) 0.041(4) -0.005(3) 0.022(4) -0.004(4)
C46 0.059(5) 0.038(4) 0.036(4) -0.002(3) 0.020(4) -0.005(4)
C47 0.047(4) 0.029(4) 0.041(4) 0.011(3) 0.019(3) 0.005(3)
C48 0.048(4) 0.031(4) 0.040(4) 0.007(3) 0.015(3) 0.006(3)
C49 0.059(5) 0.048(5) 0.025(3) 0.000(3) 0.021(3) -0.008(4)
C50 0.055(5) 0.064(6) 0.042(4) -0.001(4) 0.013(4) 0.013(4)
C51 0.062(5) 0.036(4) 0.054(5) 0.007(4) 0.022(4) 0.004(4)
C52 0.034(3) 0.033(4) 0.060(5) -0.008(4) 0.020(3) -0.002(3)
C53 0.056(5) 0.053(6) 0.059(5) -0.005(4) 0.020(4) -0.007(4)
C54 0.056(5) 0.039(5) 0.065(5) -0.015(4) 0.026(4) -0.019(4)
O1W 0.050(6) 0.036(6) 0.052(6) 0.019(5) 0.024(5) 0.001(5)
O2W 0.040(6) 0.060(8) 0.058(7) -0.021(6) 0.034(5) -0.009(5)
O3W 0.058(7) 0.058(8) 0.060(7) -0.003(6) 0.029(6) 0.026(6)
O4W 0.038(6) 0.046(7) 0.013(5) 0.000(4) 0.001(4) -0.015(5)
O5W 0.080(8) 0.045(7) 0.058(6) 0.005(5) 0.054(6) 0.015(5)
O6W 0.054(12) 0.070(15) 0.089(16) -0.007(11) 0.042(11) 0.034(10)
O7W 0.047(11) 0.059(13) 0.046(11) 0.000 0.026(9) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.965(4) . ?
Fe1 O1 1.965(4) 2_656 ?
Fe1 O6 1.967(4) 2_656 ?
Fe1 O6 1.967(4) . ?
Fe1 N1 2.238(6) 2_656 ?
Fe1 N1 2.238(6) . ?
Fe2 O7 1.962(4) . ?
Fe2 O9 1.969(4) . ?
Fe2 O12 2.034(4) . ?
Fe2 O2 2.049(4) . ?
Fe2 O1 2.098(4) . ?
Fe2 N2 2.245(6) . ?
Fe3 O8 1.951(5) . ?
Fe3 O13 1.969(4) . ?
Fe3 O10 1.973(4) 2_656 ?
Fe3 O3 2.022(5) . ?
Fe3 O2 2.033(3) . ?
Fe3 N3 2.290(6) . ?
Fe4 O14 1.977(4) . ?
Fe4 O15 1.981(5) . ?
Fe4 O4 1.987(4) . ?
Fe4 O3 2.001(4) . ?
Fe4 N4 2.192(5) . ?
Fe4 N5 2.246(7) . ?
Fe5 O17 1.950(4) 2_656 ?
Fe5 O16 1.984(5) . ?
Fe5 O11 1.986(4) . ?
Fe5 O4 1.998(4) . ?
Fe5 O5 2.012(3) . ?
Fe5 N6 2.248(6) . ?
P1 O7 1.535(4) . ?
P1 O6 1.544(5) . ?
P1 O8 1.580(5) . ?
P1 C31 1.816(6) . ?
P2 O11 1.481(4) . ?
P2 O10 1.486(4) . ?
P2 O9 1.543(4) . ?
P2 C37 1.788(7) . ?
P3 O13 1.501(5) . ?
P3 O12 1.523(4) . ?
P3 O14 1.550(4) . ?
P3 C43 1.803(7) . ?
P4 O15 1.530(5) . ?
P4 O16 1.561(4) . ?
P4 O17 1.562(4) . ?
P4 C49 1.817(8) . ?
N1 C1 1.390(10) . ?
N1 C5 1.390(10) . ?
N2 C10 1.390(10) . ?
N2 C6 1.390(10) . ?
N3 C15 1.390(10) . ?
N3 C11 1.390(9) . ?
N4 C16 1.390(8) . ?
N4 C20 1.390(9) . ?
N5 C25 1.390(10) . ?
N5 C21 1.390(10) . ?
N6 C26 1.390(10) . ?
N6 C30 1.390(9) . ?
O1 H1A 0.8500 . ?
O2 H2B 0.8501 . ?
O4 H4A 0.8500 . ?
O5 Fe5 2.012(3) 2_656 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8499 . ?
O10 Fe3 1.973(4) 2_656 ?
O17 Fe5 1.950(4) 2_656 ?
C1 C2 1.390(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.390(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.390(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(11) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.390(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.390(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.330(9) . ?
C31 C36 1.539(9) . ?
C32 C33 1.529(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.534(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.522(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.518(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.350(10) . ?
C37 C42 1.500(11) . ?
C38 C39 1.521(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.498(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.525(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.533(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9658 . ?
C42 H42B 0.9700 . ?
C43 C44 1.363(10) . ?
C43 C48 1.524(9) . ?
C44 C45 1.506(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.524(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.527(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.523(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.343(11) . ?
C49 C54 1.519(11) . ?
C50 C51 1.510(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.542(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.530(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.516(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O1W O2W 1.369(13) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
O4W H6WB 1.2147 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8502 . ?
O6W H4WA 1.1451 . ?
O6W H4WB 1.0805 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8498 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8499 . ?

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 O1 91.9(3) . 2_656 ?
O1 Fe1 O6 91.24(18) . 2_656 ?
O1 Fe1 O6 97.98(18) 2_656 2_656 ?
O1 Fe1 O6 97.98(18) . . ?
O1 Fe1 O6 91.24(18) 2_656 . ?
O6 Fe1 O6 166.7(3) 2_656 . ?
O1 Fe1 N1 176.0(2) . 2_656 ?
O1 Fe1 N1 92.1(2) 2_656 2_656 ?
O6 Fe1 N1 87.8(2) 2_656 2_656 ?
O6 Fe1 N1 82.3(2) . 2_656 ?
O1 Fe1 N1 92.1(2) . . ?
O1 Fe1 N1 176.0(2) 2_656 . ?
O6 Fe1 N1 82.3(2) 2_656 . ?
O6 Fe1 N1 87.8(2) . . ?
N1 Fe1 N1 83.9(3) 2_656 . ?
O7 Fe2 O9 167.58(17) . . ?
O7 Fe2 O12 92.97(16) . . ?
O9 Fe2 O12 90.18(16) . . ?
O7 Fe2 O2 94.34(16) . . ?
O9 Fe2 O2 97.82(16) . . ?
O12 Fe2 O2 87.01(16) . . ?
O7 Fe2 O1 86.94(17) . . ?
O9 Fe2 O1 90.34(17) . . ?
O12 Fe2 O1 177.92(18) . . ?
O2 Fe2 O1 90.92(16) . . ?
O7 Fe2 N2 84.01(19) . . ?
O9 Fe2 N2 84.17(19) . . ?
O12 Fe2 N2 87.0(2) . . ?
O2 Fe2 N2 173.66(19) . . ?
O1 Fe2 N2 95.1(2) . . ?
O8 Fe3 O13 91.83(19) . . ?
O8 Fe3 O10 90.30(17) . 2_656 ?
O13 Fe3 O10 173.72(18) . 2_656 ?
O8 Fe3 O3 176.17(18) . . ?
O13 Fe3 O3 88.27(18) . . ?
O10 Fe3 O3 89.22(17) 2_656 . ?
O8 Fe3 O2 90.96(18) . . ?
O13 Fe3 O2 93.85(16) . . ?
O10 Fe3 O2 92.03(16) 2_656 . ?
O3 Fe3 O2 92.85(17) . . ?
O8 Fe3 N3 84.3(2) . . ?
O13 Fe3 N3 85.46(19) . . ?
O10 Fe3 N3 88.87(19) 2_656 . ?
O3 Fe3 N3 91.9(2) . . ?
O2 Fe3 N3 175.2(2) . . ?
O14 Fe4 O15 167.95(17) . . ?
O14 Fe4 O4 91.17(17) . . ?
O15 Fe4 O4 97.89(18) . . ?
O14 Fe4 O3 99.23(18) . . ?
O15 Fe4 O3 88.51(19) . . ?
O4 Fe4 O3 91.43(17) . . ?
O14 Fe4 N4 87.25(18) . . ?
O15 Fe4 N4 83.49(19) . . ?
O4 Fe4 N4 177.92(19) . . ?
O3 Fe4 N4 90.16(18) . . ?
O14 Fe4 N5 84.37(19) . . ?
O15 Fe4 N5 87.6(2) . . ?
O4 Fe4 N5 90.6(2) . . ?
O3 Fe4 N5 175.8(2) . . ?
N4 Fe4 N5 87.9(2) . . ?
O17 Fe5 O16 89.01(17) 2_656 . ?
O17 Fe5 O11 94.86(18) 2_656 . ?
O16 Fe5 O11 172.35(18) . . ?
O17 Fe5 O4 175.28(19) 2_656 . ?
O16 Fe5 O4 86.91(18) . . ?
O11 Fe5 O4 88.92(19) . . ?
O17 Fe5 O5 90.62(14) 2_656 . ?
O16 Fe5 O5 95.18(18) . . ?
O11 Fe5 O5 91.37(18) . . ?
O4 Fe5 O5 92.13(15) . . ?
O17 Fe5 N6 89.57(19) 2_656 . ?
O16 Fe5 N6 84.4(2) . . ?
O11 Fe5 N6 89.0(2) . . ?
O4 Fe5 N6 87.66(19) . . ?
O5 Fe5 N6 179.54(18) . . ?
O7 P1 O6 109.9(2) . . ?
O7 P1 O8 111.3(2) . . ?
O6 P1 O8 111.0(2) . . ?
O7 P1 C31 104.6(2) . . ?
O6 P1 C31 104.4(3) . . ?
O8 P1 C31 115.2(3) . . ?
O11 P2 O10 113.6(3) . . ?
O11 P2 O9 110.8(3) . . ?
O10 P2 O9 113.1(2) . . ?
O11 P2 C37 105.0(3) . . ?
O10 P2 C37 105.3(3) . . ?
O9 P2 C37 108.5(3) . . ?
O13 P3 O12 113.6(2) . . ?
O13 P3 O14 109.6(2) . . ?
O12 P3 O14 109.9(2) . . ?
O13 P3 C43 109.7(3) . . ?
O12 P3 C43 108.8(3) . . ?
O14 P3 C43 104.8(3) . . ?
O15 P4 O16 111.7(2) . . ?
O15 P4 O17 109.9(2) . . ?
O16 P4 O17 113.4(2) . . ?
O15 P4 C49 108.5(3) . . ?
O16 P4 C49 104.0(3) . . ?
O17 P4 C49 109.0(3) . . ?
C1 N1 C5 120.0(6) . . ?
C1 N1 Fe1 117.6(5) . . ?
C5 N1 Fe1 121.5(5) . . ?
C10 N2 C6 120.0(7) . . ?
C10 N2 Fe2 118.2(5) . . ?
C6 N2 Fe2 121.8(6) . . ?
C15 N3 C11 120.0(6) . . ?
C15 N3 Fe3 122.3(5) . . ?
C11 N3 Fe3 117.5(5) . . ?
C16 N4 C20 120.0(5) . . ?
C16 N4 Fe4 121.1(4) . . ?
C20 N4 Fe4 118.3(4) . . ?
C25 N5 C21 120.0(7) . . ?
C25 N5 Fe4 123.9(5) . . ?
C21 N5 Fe4 115.0(5) . . ?
C26 N6 C30 120.0(6) . . ?
C26 N6 Fe5 119.9(5) . . ?
C30 N6 Fe5 120.0(5) . . ?
Fe1 O1 Fe2 135.2(2) . . ?
Fe1 O1 H1A 103.7 . . ?
Fe2 O1 H1A 103.6 . . ?
Fe3 O2 Fe2 119.81(18) . . ?
Fe3 O2 H2B 107.4 . . ?
Fe2 O2 H2B 107.3 . . ?
Fe4 O3 Fe3 133.4(2) . . ?
Fe4 O4 Fe5 137.3(2) . . ?
Fe4 O4 H4A 111.3 . . ?
Fe5 O4 H4A 111.4 . . ?
Fe5 O5 Fe5 122.6(3) . 2_656 ?
Fe5 O5 H5A 136.5 . . ?
Fe5 O5 H5A 82.7 2_656 . ?
Fe5 O5 H5B 130.4 . . ?
H5A O5 H5B 92.7 . . ?
P1 O6 Fe1 127.7(3) . . ?
P1 O7 Fe2 130.9(2) . . ?
P1 O8 Fe3 127.8(3) . . ?
P2 O9 Fe2 145.6(3) . . ?
P2 O10 Fe3 159.3(3) . 2_656 ?
P2 O11 Fe5 163.3(3) . . ?
P3 O12 Fe2 125.7(2) . . ?
P3 O13 Fe3 130.2(3) . . ?
P3 O14 Fe4 125.5(2) . . ?
P4 O15 Fe4 127.1(3) . . ?
P4 O16 Fe5 126.8(3) . . ?
P4 O17 Fe5 129.2(3) . 2_656 ?
N1 C1 C2 120.0(7) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0(7) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C6 C7 120.0(8) . . ?
N2 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 120.0(8) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N3 C11 C12 120.0(8) . . ?
N3 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 120.0(7) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N4 C16 C17 120.0(7) . . ?
N4 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0(10) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 N4 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
N4 C20 H20 120.0 . . ?
C22 C21 N5 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
N5 C21 H21 120.0 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0(8) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N5 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
N5 C25 H25 120.0 . . ?
N6 C26 C27 120.0(7) . . ?
N6 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0(9) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N6 C30 C29 120.0(7) . . ?
N6 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 125.9(6) . . ?
C32 C31 P1 119.2(5) . . ?
C36 C31 P1 110.1(4) . . ?
C31 C32 C33 113.2(6) . . ?
C31 C32 H32 123.4 . . ?
C33 C32 H32 123.4 . . ?
C32 C33 C34 113.8(7) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 109.9(6) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 111.8(7) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C31 116.1(6) . . ?
C35 C36 H36A 108.3 . . ?
C31 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
C31 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C42 114.6(6) . . ?
C38 C37 P2 122.7(6) . . ?
C42 C37 P2 121.8(5) . . ?
C37 C38 C39 129.0(7) . . ?
C37 C38 H38 115.5 . . ?
C39 C38 H38 115.5 . . ?
C40 C39 C38 117.2(7) . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C38 C39 H39B 108.0 . . ?
H39A C39 H39B 107.2 . . ?
C39 C40 C41 108.6(7) . . ?
C39 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C40 C41 C42 120.1(7) . . ?
C40 C41 H41A 107.3 . . ?
C42 C41 H41A 107.3 . . ?
C40 C41 H41B 107.3 . . ?
C42 C41 H41B 107.3 . . ?
H41A C41 H41B 106.9 . . ?
C37 C42 C41 116.0(7) . . ?
C37 C42 H42A 123.8 . . ?
C41 C42 H42A 92.4 . . ?
C37 C42 H42B 108.6 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 105.4 . . ?
C44 C43 C48 114.2(6) . . ?
C44 C43 P3 124.6(5) . . ?
C48 C43 P3 119.2(5) . . ?
C43 C44 C45 131.5(7) . . ?
C43 C44 H44 114.3 . . ?
C45 C44 H44 114.3 . . ?
C44 C45 C46 98.5(6) . . ?
C44 C45 H45A 112.1 . . ?
C46 C45 H45A 112.1 . . ?
C44 C45 H45B 112.1 . . ?
C46 C45 H45B 112.1 . . ?
H45A C45 H45B 109.7 . . ?
C45 C46 C47 120.4(6) . . ?
C45 C46 H46A 107.2 . . ?
C47 C46 H46A 107.2 . . ?
C45 C46 H46B 107.2 . . ?
C47 C46 H46B 107.2 . . ?
H46A C46 H46B 106.9 . . ?
C48 C47 C46 114.5(6) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C43 116.3(6) . . ?
C47 C48 H48A 108.2 . . ?
C43 C48 H48A 108.2 . . ?
C47 C48 H48B 108.2 . . ?
C43 C48 H48B 108.2 . . ?
H48A C48 H48B 107.4 . . ?
C50 C49 C54 128.2(8) . . ?
C50 C49 P4 117.1(6) . . ?
C54 C49 P4 114.6(5) . . ?
C49 C50 C51 113.4(8) . . ?
C49 C50 H50 123.3 . . ?
C51 C50 H50 123.3 . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51A 107.3 . . ?
C52 C51 H51A 107.3 . . ?
C50 C51 H51B 107.3 . . ?
C52 C51 H51B 107.3 . . ?
H51A C51 H51B 106.9 . . ?
C53 C52 C51 111.0(6) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 109.3(7) . . ?
C54 C53 H53A 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C49 110.0(7) . . ?
C53 C54 H54A 109.7 . . ?
C49 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C49 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O2W O1W H1WA 100.1 . . ?
O2W O1W H1WB 149.7 . . ?
H1WA O1W H1WB 109.5 . . ?
O1W O2W H2WB 112.9 . . ?
O1W O2W H2WA 86.9 . . ?
H2WB O2W H2WA 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H4WB O4W H6WB 90.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H4WA O6W H4WB 77.1 . . ?
H4WA O6W H6WA 150.3 . . ?
H4WB O6W H6WA 130.8 . . ?
H4WB O6W H6WB 100.3 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?

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
O5W H5WA O5W 0.85 1.31 2.112(18) 155.2 2_655
O5 H5A O11 0.85 2.28 2.861(5) 125.7 2_656
O5 H5B O4 0.85 2.04 2.887(4) 180.0 2_656
O1 H1A O8 0.85 2.55 3.250(6) 139.7 2_656
O6W H6WB O3W 0.85 2.37 2.78(2) 110.3 .
O4 H4A O12 0.85 2.51 3.184(6) 137.1 .
O2 H2B O5 0.85 2.51 3.222(6) 141.3 .

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.089