# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007


data_global
_journal_coden_Cambridge         440
_journal_name_full               'New Journal Of Chemistry'

_publ_contact_author_name        'Wolfgang Schmitt'
_publ_contact_author_address     
;
The University of Dublin
Trinity College
School of Chemistry
Dublin
D2
IRELAND
;
_publ_contact_author_email       schmittw@tcd.ie
_publ_contact_author_phone       '+353 1 869 3495'

_publ_section_title              
;
Self-Assembly of FeIII Complexes via Hydrogen
Bonded Water Molecules into Supramolecular
Coordination Networks
;
loop_
_publ_author_name
_publ_author_address

'Ian McKeogh'
;
The University of Dublin
Trinity College
School of Chemistry
Dublin
D2
IRELAND
;
'Jonathan P. Hill'
;
The National Institute for Materials Science
1-1 Namiki
305-0044 Ibaraki, Tsukuba
JAPAN
;
'Emily S. Collins'
;
The University of Dublin
Trinity College
School of Chemistry
Dublin
D2
IRELAND
;
'Annie K. Powell'
;
Universitaet Karlsruhe
Institut fuer Anorganische Chemie
Engesser Str. 15
76128 Harlsruhe
GERMANY
;
'Wolfgang Schmitt'
;
The University of Dublin
Trinity College
School of Chemistry
Dublin
D2
IRELAND
;
'Thomas McCabe'
;
?
;

data_ian5bm
_database_code_depnum_ccdc_archive 'CCDC 660958'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H45 Fe N O11'
_chemical_formula_weight         663.53

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   44.988(18)
_cell_length_b                   9.206(4)
_cell_length_c                   16.552(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.938(7)
_cell_angle_gamma                90.00
_cell_volume                     6484(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884407
_exptl_absorpt_correction_T_max  0.95000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32168
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         28.29
_reflns_number_total             8039
_reflns_number_gt                6611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Smart'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0673P)^2^+2.2449P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8039
_refine_ls_number_parameters     429
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.102
_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
N1 N 0.08002(3) 0.44170(14) 0.09873(9) 0.0224(3) Uani 1 1 d . . .
Fe1 Fe 0.066870(5) 0.23656(2) 0.146087(15) 0.02076(8) Uani 1 1 d . . .
O1 O 0.10868(3) 0.17952(12) 0.17414(8) 0.0249(2) Uani 1 1 d . . .
O2 O 0.05557(3) 0.18347(13) 0.02214(8) 0.0297(3) Uani 1 1 d . . .
O3 O 0.05496(4) 0.25593(14) -0.10638(8) 0.0370(3) Uani 1 1 d . . .
O4 O 0.02648(3) 0.35238(13) 0.11856(8) 0.0285(3) Uani 1 1 d . . .
O5 O 0.00393(3) 0.57037(15) 0.09150(10) 0.0381(3) Uani 1 1 d . . .
O6 O 0.04812(3) 0.05235(14) 0.16913(8) 0.0297(3) Uani 1 1 d D . .
H6A H 0.0377(5) -0.010(2) 0.1344(11) 0.036 Uiso 1 1 d D . .
H6B H 0.0440(5) 0.036(2) 0.2131(10) 0.036 Uiso 1 1 d D . .
O7 O 0.07370(3) 0.30521(16) 0.26798(8) 0.0334(3) Uani 1 1 d . . .
H7A H 0.0627(7) 0.367(3) 0.277(2) 0.076(10) Uiso 1 1 d . . .
O8 O 0.03108(4) 0.99252(17) 0.30373(9) 0.0371(3) Uani 1 1 d D . .
H8B H 0.0372(6) 0.919(2) 0.3309(15) 0.053(8) Uiso 1 1 d D . .
H8A H 0.0294(7) 1.052(2) 0.3375(15) 0.064 Uiso 1 1 d D . .
O9 O 0.03546(4) 0.4957(2) 0.29687(10) 0.0511(4) Uani 1 1 d D . .
H9B H 0.0227(6) 0.472(3) 0.3222(17) 0.061 Uiso 1 1 d D . .
H9A H 0.0408(6) 0.576(2) 0.3259(16) 0.061 Uiso 1 1 d D . .
O10 O 0.01319(4) 0.86516(18) 0.06008(11) 0.0561(4) Uani 1 1 d D . .
H10A H -0.0036(5) 0.899(3) 0.0355(17) 0.067 Uiso 1 1 d D . .
O11 O 0.03240(4) 0.2176(2) 0.41653(12) 0.0536(4) Uani 1 1 d D . .
H11A H 0.0177(6) 0.272(3) 0.3911(16) 0.064 Uiso 1 1 d D . .
H11B H 0.0272(6) 0.198(3) 0.4595(13) 0.064 Uiso 1 1 d D . .
C1 C 0.13360(4) 0.22642(16) 0.15486(10) 0.0205(3) Uani 1 1 d . . .
C2 C 0.13703(4) 0.37468(16) 0.13986(10) 0.0207(3) Uani 1 1 d . . .
C3 C 0.16352(4) 0.42302(16) 0.12243(10) 0.0226(3) Uani 1 1 d . . .
H3 H 0.1651 0.5207 0.1101 0.027 Uiso 1 1 calc R . .
C4 C 0.18777(4) 0.32887(18) 0.12291(10) 0.0234(3) Uani 1 1 d . . .
C5 C 0.18359(4) 0.18172(18) 0.13605(10) 0.0236(3) Uani 1 1 d . . .
H5 H 0.1994 0.1169 0.1352 0.028 Uiso 1 1 calc R . .
C6 C 0.15674(4) 0.12757(16) 0.15037(10) 0.0220(3) Uani 1 1 d . . .
C7 C 0.21795(4) 0.39246(18) 0.11308(11) 0.0263(3) Uani 1 1 d . . .
C8 C 0.24207(5) 0.2749(2) 0.11314(14) 0.0373(4) Uani 1 1 d . . .
H8C H 0.2473 0.2209 0.1655 0.056 Uiso 1 1 calc R . .
H8D H 0.2607 0.3197 0.1082 0.056 Uiso 1 1 calc R . .
H8E H 0.2333 0.2105 0.0658 0.056 Uiso 1 1 calc R . .
C9 C 0.23297(4) 0.4915(2) 0.19051(12) 0.0356(4) Uani 1 1 d . . .
H9C H 0.2184 0.5666 0.1923 0.053 Uiso 1 1 calc R . .
H9D H 0.2517 0.5345 0.1855 0.053 Uiso 1 1 calc R . .
H9E H 0.2381 0.4351 0.2420 0.053 Uiso 1 1 calc R . .
C10 C 0.21017(4) 0.47604(18) 0.02860(11) 0.0264(3) Uani 1 1 d . . .
C11 C 0.19669(5) 0.4024(2) -0.04816(13) 0.0372(4) Uani 1 1 d . . .
H11 H 0.1915 0.3049 -0.0468 0.045 Uiso 1 1 calc R . .
C12 C 0.19088(5) 0.4700(3) -0.12604(14) 0.0463(5) Uani 1 1 d . . .
H12 H 0.1822 0.4175 -0.1762 0.056 Uiso 1 1 calc R . .
C13 C 0.19791(5) 0.6149(3) -0.13000(15) 0.0492(6) Uani 1 1 d . . .
H13 H 0.1941 0.6606 -0.1825 0.059 Uiso 1 1 calc R . .
C14 C 0.21063(5) 0.6907(3) -0.05547(15) 0.0469(5) Uani 1 1 d . . .
H14 H 0.2152 0.7889 -0.0576 0.056 Uiso 1 1 calc R . .
C15 C 0.21683(5) 0.6225(2) 0.02334(13) 0.0363(4) Uani 1 1 d . . .
H15 H 0.2256 0.6757 0.0732 0.044 Uiso 1 1 calc R . .
C16 C 0.15102(4) -0.03526(16) 0.15800(11) 0.0235(3) Uani 1 1 d . . .
C17 C 0.17954(5) -0.12770(19) 0.15971(13) 0.0347(4) Uani 1 1 d . . .
H17A H 0.1846 -0.1110 0.1085 0.052 Uiso 1 1 calc R . .
H17B H 0.1747 -0.2286 0.1633 0.052 Uiso 1 1 calc R . .
H17C H 0.1971 -0.1015 0.2085 0.052 Uiso 1 1 calc R . .
C18 C 0.12381(5) -0.08062(19) 0.07826(11) 0.0324(4) Uani 1 1 d . . .
H18A H 0.1291 -0.0585 0.0280 0.049 Uiso 1 1 calc R . .
H18B H 0.1051 -0.0286 0.0767 0.049 Uiso 1 1 calc R . .
H18C H 0.1202 -0.1831 0.0804 0.049 Uiso 1 1 calc R . .
C19 C 0.14420(4) -0.06727(16) 0.24112(11) 0.0249(3) Uani 1 1 d . . .
C20 C 0.11873(4) -0.14864(19) 0.24364(12) 0.0316(4) Uani 1 1 d . . .
H20 H 0.1043 -0.1811 0.1929 0.038 Uiso 1 1 calc R . .
C21 C 0.11435(5) -0.1829(2) 0.32103(14) 0.0411(5) Uani 1 1 d . . .
H21 H 0.0971 -0.2384 0.3214 0.049 Uiso 1 1 calc R . .
C22 C 0.13519(6) -0.1355(2) 0.39635(14) 0.0457(5) Uani 1 1 d . . .
H22 H 0.1324 -0.1596 0.4479 0.055 Uiso 1 1 calc R . .
C23 C 0.16041(6) -0.0518(2) 0.39528(13) 0.0430(5) Uani 1 1 d . . .
H23 H 0.1744 -0.0173 0.4462 0.052 Uiso 1 1 calc R . .
C24 C 0.16490(5) -0.0188(2) 0.31828(12) 0.0339(4) Uani 1 1 d . . .
H24 H 0.1821 0.0370 0.3184 0.041 Uiso 1 1 calc R . .
C25 C 0.11304(4) 0.48255(16) 0.14771(11) 0.0229(3) Uani 1 1 d . . .
H25A H 0.1150 0.4926 0.2075 0.027 Uiso 1 1 calc R . .
H25B H 0.1176 0.5764 0.1278 0.027 Uiso 1 1 calc R . .
C26 C 0.07531(4) 0.42051(19) 0.00693(11) 0.0288(4) Uani 1 1 d . . .
H26A H 0.0955 0.4289 -0.0021 0.035 Uiso 1 1 calc R . .
H26B H 0.0620 0.4980 -0.0249 0.035 Uiso 1 1 calc R . .
C27 C 0.06067(4) 0.27621(18) -0.02903(11) 0.0270(3) Uani 1 1 d . . .
C28 C 0.05847(4) 0.55340(18) 0.11243(13) 0.0300(4) Uani 1 1 d . . .
H28A H 0.0558 0.6301 0.0705 0.036 Uiso 1 1 calc R . .
H28B H 0.0677 0.5959 0.1687 0.036 Uiso 1 1 calc R . .
C29 C 0.02666(4) 0.48989(19) 0.10512(11) 0.0275(3) Uani 1 1 d . . .
C50 C 0.09571(5) 0.2476(2) 0.34611(13) 0.0403(5) Uani 1 1 d . . .
H50A H 0.1037 0.1550 0.3343 0.048 Uiso 1 1 calc R . .
H50B H 0.0849 0.2311 0.3874 0.048 Uiso 1 1 calc R . .
C51 C 0.12208(6) 0.3484(3) 0.38238(16) 0.0590(7) Uani 1 1 d . . .
H51A H 0.1363 0.3079 0.4339 0.089 Uiso 1 1 calc R . .
H51B H 0.1142 0.4396 0.3949 0.089 Uiso 1 1 calc R . .
H51C H 0.1330 0.3636 0.3419 0.089 Uiso 1 1 calc R . .

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
N1 0.0191(6) 0.0211(6) 0.0274(7) 0.0022(5) 0.0079(5) 0.0026(5)
Fe1 0.01878(12) 0.02055(12) 0.02285(13) 0.00159(8) 0.00661(9) -0.00040(8)
O1 0.0204(6) 0.0211(5) 0.0345(6) 0.0065(5) 0.0108(5) 0.0021(4)
O2 0.0358(7) 0.0269(6) 0.0272(6) -0.0001(5) 0.0110(5) -0.0032(5)
O3 0.0497(9) 0.0382(7) 0.0265(7) -0.0016(5) 0.0168(6) -0.0011(6)
O4 0.0207(6) 0.0279(6) 0.0356(7) 0.0024(5) 0.0074(5) -0.0005(5)
O5 0.0240(6) 0.0358(7) 0.0540(9) 0.0049(6) 0.0119(6) 0.0083(5)
O6 0.0337(7) 0.0303(6) 0.0270(6) -0.0001(5) 0.0125(5) -0.0103(5)
O7 0.0325(7) 0.0386(7) 0.0254(6) -0.0040(5) 0.0043(5) 0.0096(6)
O8 0.0463(8) 0.0374(7) 0.0313(7) 0.0048(6) 0.0175(6) 0.0004(6)
O9 0.0486(10) 0.0623(10) 0.0414(9) -0.0148(8) 0.0134(7) 0.0153(8)
O10 0.0628(11) 0.0440(9) 0.0482(9) -0.0115(7) -0.0001(8) 0.0040(8)
O11 0.0392(9) 0.0735(12) 0.0495(10) -0.0055(9) 0.0165(8) 0.0126(8)
C1 0.0197(7) 0.0196(7) 0.0214(7) 0.0008(6) 0.0057(6) -0.0003(5)
C2 0.0181(7) 0.0188(7) 0.0245(7) -0.0007(6) 0.0059(6) 0.0007(5)
C3 0.0219(8) 0.0179(7) 0.0274(8) 0.0017(6) 0.0070(6) -0.0006(6)
C4 0.0191(8) 0.0261(8) 0.0258(8) 0.0015(6) 0.0086(6) -0.0008(6)
C5 0.0231(8) 0.0233(7) 0.0258(8) 0.0005(6) 0.0098(6) 0.0042(6)
C6 0.0239(8) 0.0184(7) 0.0232(7) 0.0004(6) 0.0071(6) 0.0007(6)
C7 0.0197(8) 0.0279(8) 0.0328(9) 0.0041(7) 0.0106(7) 0.0012(6)
C8 0.0261(9) 0.0382(10) 0.0525(12) 0.0123(9) 0.0196(9) 0.0082(7)
C9 0.0250(9) 0.0466(11) 0.0336(10) -0.0008(8) 0.0075(7) -0.0069(8)
C10 0.0208(8) 0.0280(8) 0.0338(9) 0.0033(7) 0.0137(7) 0.0012(6)
C11 0.0372(11) 0.0364(10) 0.0374(10) -0.0022(8) 0.0114(8) 0.0010(8)
C12 0.0442(12) 0.0619(14) 0.0325(10) -0.0032(9) 0.0122(9) 0.0087(10)
C13 0.0416(12) 0.0675(15) 0.0433(12) 0.0202(11) 0.0206(10) 0.0102(11)
C14 0.0422(12) 0.0416(11) 0.0568(14) 0.0203(10) 0.0159(10) -0.0022(9)
C15 0.0334(10) 0.0323(9) 0.0435(11) 0.0035(8) 0.0129(8) -0.0045(7)
C16 0.0273(8) 0.0168(7) 0.0282(8) 0.0003(6) 0.0114(7) 0.0011(6)
C17 0.0417(11) 0.0198(8) 0.0478(11) 0.0015(7) 0.0218(9) 0.0074(7)
C18 0.0450(11) 0.0235(8) 0.0283(9) -0.0027(7) 0.0113(8) -0.0071(7)
C19 0.0308(9) 0.0166(7) 0.0281(8) 0.0033(6) 0.0106(7) 0.0055(6)
C20 0.0375(10) 0.0246(8) 0.0347(9) -0.0017(7) 0.0144(8) -0.0018(7)
C21 0.0537(13) 0.0310(9) 0.0493(12) 0.0032(8) 0.0316(10) -0.0016(9)
C22 0.0739(16) 0.0346(10) 0.0382(11) 0.0074(8) 0.0312(11) 0.0108(10)
C23 0.0588(14) 0.0379(10) 0.0269(9) 0.0027(8) 0.0065(9) 0.0064(9)
C24 0.0382(10) 0.0296(9) 0.0302(9) 0.0035(7) 0.0060(8) 0.0016(7)
C25 0.0202(7) 0.0168(7) 0.0304(8) -0.0008(6) 0.0066(6) -0.0004(6)
C26 0.0277(9) 0.0318(9) 0.0251(8) 0.0053(7) 0.0059(7) -0.0039(7)
C27 0.0258(8) 0.0291(8) 0.0278(8) -0.0002(7) 0.0110(7) 0.0027(6)
C28 0.0236(8) 0.0227(8) 0.0444(10) 0.0034(7) 0.0122(7) 0.0051(6)
C29 0.0230(8) 0.0300(8) 0.0284(8) 0.0010(7) 0.0066(7) 0.0025(6)
C50 0.0399(11) 0.0466(12) 0.0286(10) 0.0056(8) 0.0031(8) 0.0030(9)
C51 0.0384(13) 0.0760(18) 0.0511(14) 0.0032(12) -0.0013(10) -0.0113(12)

_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
N1 C26 1.478(2) . ?
N1 C28 1.480(2) . ?
N1 C25 1.491(2) . ?
Fe1 O1 1.8609(13) . ?
Fe1 O6 1.9853(14) . ?
Fe1 O2 2.0074(14) . ?
Fe1 O4 2.0269(14) . ?
Fe1 O7 2.0401(15) . ?
O1 C1 1.3331(19) . ?
O2 C27 1.275(2) . ?
O3 C27 1.236(2) . ?
O4 C29 1.286(2) . ?
O5 C29 1.223(2) . ?
O7 C50 1.450(2) . ?
C1 C6 1.403(2) . ?
C1 C2 1.405(2) . ?
C2 C3 1.387(2) . ?
C2 C25 1.503(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.394(2) . ?
C4 C7 1.535(2) . ?
C5 C6 1.396(2) . ?
C6 C16 1.533(2) . ?
C7 C8 1.532(2) . ?
C7 C10 1.534(2) . ?
C7 C9 1.539(3) . ?
C10 C15 1.390(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.377(4) . ?
C13 C14 1.370(4) . ?
C14 C15 1.392(3) . ?
C16 C19 1.532(2) . ?
C16 C17 1.532(2) . ?
C16 C18 1.538(2) . ?
C19 C20 1.381(2) . ?
C19 C24 1.388(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.366(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.388(3) . ?
C26 C27 1.516(2) . ?
C28 C29 1.514(2) . ?
C50 C51 1.472(3) . ?

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
C26 N1 C28 111.52(14) . . ?
C26 N1 C25 112.16(13) . . ?
C28 N1 C25 109.14(13) . . ?
O1 Fe1 O6 99.73(6) . . ?
O1 Fe1 O2 94.96(5) . . ?
O6 Fe1 O2 90.34(5) . . ?
O1 Fe1 O4 164.65(5) . . ?
O6 Fe1 O4 94.98(6) . . ?
O2 Fe1 O4 89.26(5) . . ?
O1 Fe1 O7 91.44(5) . . ?
O6 Fe1 O7 90.66(6) . . ?
O2 Fe1 O7 173.26(5) . . ?
O4 Fe1 O7 84.01(5) . . ?
C1 O1 Fe1 135.19(10) . . ?
C27 O2 Fe1 118.39(11) . . ?
C29 O4 Fe1 120.10(11) . . ?
C50 O7 Fe1 127.48(13) . . ?
O1 C1 C6 119.92(14) . . ?
O1 C1 C2 120.40(14) . . ?
C6 C1 C2 119.67(14) . . ?
C3 C2 C1 119.97(14) . . ?
C3 C2 C25 119.70(14) . . ?
C1 C2 C25 120.23(14) . . ?
C2 C3 C4 121.59(14) . . ?
C3 C4 C5 117.45(14) . . ?
C3 C4 C7 118.74(14) . . ?
C5 C4 C7 123.75(14) . . ?
C4 C5 C6 122.76(15) . . ?
C5 C6 C1 118.37(14) . . ?
C5 C6 C16 122.73(14) . . ?
C1 C6 C16 118.86(14) . . ?
C8 C7 C10 107.88(14) . . ?
C8 C7 C4 112.40(14) . . ?
C10 C7 C4 109.88(13) . . ?
C8 C7 C9 107.36(16) . . ?
C10 C7 C9 111.76(15) . . ?
C4 C7 C9 107.58(14) . . ?
C15 C10 C11 116.98(17) . . ?
C15 C10 C7 123.63(16) . . ?
C11 C10 C7 119.35(16) . . ?
C12 C11 C10 121.8(2) . . ?
C13 C12 C11 120.4(2) . . ?
C14 C13 C12 119.0(2) . . ?
C13 C14 C15 120.8(2) . . ?
C10 C15 C14 121.0(2) . . ?
C19 C16 C17 106.68(14) . . ?
C19 C16 C6 110.48(13) . . ?
C17 C16 C6 112.49(14) . . ?
C19 C16 C18 112.51(14) . . ?
C17 C16 C18 107.06(14) . . ?
C6 C16 C18 107.63(13) . . ?
C20 C19 C24 117.53(16) . . ?
C20 C19 C16 122.78(15) . . ?
C24 C19 C16 119.64(16) . . ?
C19 C20 C21 121.12(18) . . ?
C22 C21 C20 120.4(2) . . ?
C21 C22 C23 119.45(19) . . ?
C22 C23 C24 120.1(2) . . ?
C23 C24 C19 121.38(19) . . ?
N1 C25 C2 113.77(13) . . ?
N1 C26 C27 114.73(14) . . ?
O3 C27 O2 124.44(17) . . ?
O3 C27 C26 117.19(15) . . ?
O2 C27 C26 118.36(15) . . ?
N1 C28 C29 111.63(14) . . ?
O5 C29 O4 125.23(17) . . ?
O5 C29 C28 119.53(16) . . ?
O4 C29 C28 115.15(14) . . ?
O7 C50 C51 111.07(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.147