# 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        'Chen-Hsiung Hung'
_publ_contact_author_address     
;
Institute of Chemistry
Academia Sinica
Nankang
Taipei
115
TAIWAN
;

_publ_contact_author_email       CHHUNG@CHEM.SINICA.EDU.TW

_publ_section_title              
;
Molecular Assembling Using Axial Phenolate on Iron
N-Confused Porphyrin Complex
;
loop_
_publ_author_name
'Chen-Hsiung Hung'
'Chia-Hou Chang'
'Wei-Ming Ching'
;
Chuan-Hung Chuang
;

# Attachment 'H867O.CIF'

data_h867o
_database_code_depnum_ccdc_archive 'CCDC 295479'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H100 Cl4 Fe2 N8 Na2 O6'
_chemical_formula_weight         2025.54

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2565(14)
_cell_length_b                   13.3978(14)
_cell_length_c                   14.8122(16)
_cell_angle_alpha                75.423(2)
_cell_angle_beta                 87.871(2)
_cell_angle_gamma                88.046(2)
_cell_volume                     2543.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1054
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9342
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_process_details   'Sadabs program'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  '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            16377
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.2691
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.55
_reflns_number_total             11302
_reflns_number_gt                3772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0022P)^2^+0.6652P] 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_number_reflns         11302
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_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 0.66517(6) 0.69855(6) 0.57176(6) 0.0284(2) Uani 1 1 d . A 7
N1 N 0.7044(3) 0.5520(3) 0.6391(3) 0.0255(11) Uani 1 1 d . A 7
N2 N 0.5192(3) 0.6556(3) 0.5666(3) 0.0272(11) Uani 1 1 d . A 7
N3 N 0.8136(3) 0.7223(3) 0.5314(3) 0.0263(11) Uani 1 1 d . A 7
N4 N 0.5381(3) 0.9590(3) 0.3763(3) 0.0303(12) Uani 1 1 d . . 7
Na1 Na 0.56362(16) 0.89387(15) 0.70258(15) 0.0431(6) Uani 1 1 d . . 7
C1 C 0.6321(4) 0.8186(4) 0.4709(4) 0.0351(15) Uani 1 1 d . A 7
C2 C 0.6997(4) 0.8938(4) 0.4154(4) 0.0278(14) Uani 1 1 d . A 7
C3 C 0.6350(4) 0.9745(4) 0.3629(4) 0.0307(14) Uani 1 1 d . A 7
H1 H 0.6608 1.0349 0.3214 0.037 Uiso 1 1 calc R A 7
C4 C 0.5326(4) 0.8613(4) 0.4407(4) 0.0279(14) Uani 1 1 d . A 7
C5 C 0.4409(4) 0.8127(4) 0.4642(3) 0.0251(13) Uani 1 1 d . A 7
C6 C 0.4358(4) 0.7120(4) 0.5234(3) 0.0246(13) Uani 1 1 d . A 7
C7 C 0.3460(4) 0.6561(4) 0.5519(4) 0.0336(15) Uani 1 1 d . A 7
H16 H 0.2795 0.6782 0.5329 0.040 Uiso 1 1 calc R A 7
C8 C 0.3730(4) 0.5659(4) 0.6111(4) 0.0334(15) Uani 1 1 d . A 7
H15 H 0.3284 0.5128 0.6410 0.040 Uiso 1 1 calc R A 7
C9 C 0.4806(4) 0.5633(4) 0.6215(4) 0.0263(13) Uani 1 1 d . A 7
C10 C 0.5336(4) 0.4836(4) 0.6792(3) 0.0264(13) Uani 1 1 d . A 7
C11 C 0.6391(4) 0.4782(4) 0.6883(4) 0.0296(14) Uani 1 1 d . A 7
C12 C 0.6968(4) 0.3950(4) 0.7476(4) 0.0349(15) Uani 1 1 d . A 7
H11 H 0.6701 0.3346 0.7883 0.042 Uiso 1 1 calc R A 7
C13 C 0.7937(4) 0.4183(4) 0.7351(4) 0.0345(15) Uani 1 1 d . A 7
H10 H 0.8488 0.3780 0.7655 0.041 Uiso 1 1 calc R A 7
C14 C 0.8000(4) 0.5158(4) 0.6672(4) 0.0293(14) Uani 1 1 d . A 7
C15 C 0.8889(4) 0.5665(4) 0.6348(4) 0.0269(14) Uani 1 1 d . A 7
C16 C 0.8936(4) 0.6617(4) 0.5693(4) 0.0259(13) Uani 1 1 d . A 7
C17 C 0.9874(4) 0.7078(4) 0.5317(4) 0.0352(15) Uani 1 1 d . A 7
H6 H 1.0533 0.6809 0.5480 0.042 Uiso 1 1 calc R A 7
C18 C 0.9639(4) 0.7965(4) 0.4691(4) 0.0343(15) Uani 1 1 d . A 7
H5 H 1.0106 0.8432 0.4321 0.041 Uiso 1 1 calc R A 7
C19 C 0.8563(4) 0.8080(4) 0.4680(4) 0.0270(14) Uani 1 1 d . A 7
C20 C 0.8045(4) 0.8891(4) 0.4130(4) 0.0280(14) Uani 1 1 d . A 7
C21 C 0.3463(4) 0.8610(4) 0.4205(4) 0.0264(13) Uani 1 1 d . A 7
C22 C 0.3123(4) 0.9574(4) 0.4268(4) 0.0303(14) Uani 1 1 d . . 7
H22 H 0.3494 0.9940 0.4612 0.036 Uiso 1 1 calc R . 7
C23 C 0.2896(4) 0.8098(4) 0.3684(4) 0.0342(15) Uani 1 1 d . A 7
H23 H 0.3111 0.7432 0.3629 0.041 Uiso 1 1 calc R A 7
C24 C 0.2255(4) 1.0017(4) 0.3841(4) 0.0357(15) Uani 1 1 d . A 7
H24 H 0.2035 1.0679 0.3904 0.043 Uiso 1 1 calc R A 7
C25 C 0.2029(4) 0.8550(4) 0.3250(4) 0.0405(16) Uani 1 1 d . A 7
H25 H 0.1658 0.8192 0.2899 0.049 Uiso 1 1 calc R A 7
C26 C 0.1696(4) 0.9523(4) 0.3324(4) 0.0397(16) Uani 1 1 d . A 7
H26 H 0.1102 0.9838 0.3027 0.048 Uiso 1 1 calc R A 7
C27 C 0.4747(4) 0.3956(4) 0.7388(4) 0.0283(14) Uani 1 1 d . A 7
C28 C 0.4610(4) 0.3819(4) 0.8333(4) 0.0391(15) Uani 1 1 d . A 7
H28 H 0.4906 0.4291 0.8621 0.047 Uiso 1 1 calc R A 7
C29 C 0.4314(4) 0.3244(4) 0.6970(4) 0.0370(15) Uani 1 1 d . A 7
H29 H 0.4393 0.3319 0.6316 0.044 Uiso 1 1 calc R A 7
C30 C 0.4052(4) 0.3009(4) 0.8890(4) 0.0422(17) Uani 1 1 d . A 7
H30 H 0.3957 0.2935 0.9542 0.051 Uiso 1 1 calc R A 7
C31 C 0.3766(4) 0.2424(4) 0.7527(4) 0.0414(16) Uani 1 1 d . A 7
H31 H 0.3480 0.1936 0.7251 0.050 Uiso 1 1 calc R A 7
C32 C 0.3645(4) 0.2325(4) 0.8457(4) 0.0382(16) Uani 1 1 d . A 7
H32 H 0.3267 0.1767 0.8822 0.046 Uiso 1 1 calc R A 7
C33 C 0.9846(4) 0.5153(4) 0.6752(4) 0.0307(14) Uani 1 1 d . A 7
C34 C 1.0249(5) 0.5448(5) 0.7484(5) 0.067(2) Uani 1 1 d . A 7
H34 H 0.9915 0.5964 0.7732 0.080 Uiso 1 1 calc R A 7
C35 C 1.0329(4) 0.4431(5) 0.6419(4) 0.0529(19) Uani 1 1 d . A 7
H35 H 1.0056 0.4229 0.5910 0.063 Uiso 1 1 calc R A 7
C36 C 1.1139(5) 0.4992(5) 0.7858(5) 0.079(3) Uani 1 1 d . A 7
H36 H 1.1421 0.5203 0.8359 0.095 Uiso 1 1 calc R A 7
C37 C 1.1218(5) 0.3965(5) 0.6794(5) 0.064(2) Uani 1 1 d . A 7
H37 H 1.1549 0.3448 0.6546 0.076 Uiso 1 1 calc R A 7
C38 C 1.1615(5) 0.4252(5) 0.7520(5) 0.058(2) Uani 1 1 d . A 7
H38 H 1.2222 0.3933 0.7787 0.069 Uiso 1 1 calc R A 7
C39 C 0.8577(4) 0.9754(4) 0.3450(4) 0.0303(14) Uani 1 1 d . A 7
C40 C 0.9006(4) 1.0533(4) 0.3742(4) 0.0523(19) Uani 1 1 d . A 7
H40 H 0.9003 1.0513 0.4388 0.063 Uiso 1 1 calc R A 7
C41 C 0.8643(5) 0.9784(5) 0.2539(4) 0.069(2) Uani 1 1 d . A 7
H41 H 0.8391 0.9229 0.2329 0.083 Uiso 1 1 calc R A 7
C42 C 0.9443(5) 1.1348(5) 0.3095(5) 0.062(2) Uani 1 1 d . A 7
H42 H 0.9718 1.1894 0.3303 0.074 Uiso 1 1 calc R A 7
C43 C 0.9084(5) 1.0633(5) 0.1880(5) 0.084(3) Uani 1 1 d . A 7
H80 H 0.9092 1.0666 0.1231 0.101 Uiso 1 1 calc R A 7
C44 C 0.9487(5) 1.1382(5) 0.2189(5) 0.061(2) Uani 1 1 d . A 7
H43 H 0.9805 1.1940 0.1760 0.073 Uiso 1 1 calc R A 7
O1 O 0.6578(2) 0.7557(2) 0.6823(2) 0.0321(9) Uani 1 1 d . A 7
C45 C 0.6916(4) 0.7052(4) 0.7654(4) 0.0333(15) Uani 1 1 d . A 7
C46 C 0.7892(4) 0.7168(5) 0.7930(5) 0.0559(19) Uani 1 1 d . A 7
H45 H 0.8335 0.7629 0.7522 0.067 Uiso 1 1 calc R A 7
C47 C 0.6315(4) 0.6350(4) 0.8305(4) 0.0468(17) Uani 1 1 d . A 7
H46 H 0.5645 0.6244 0.8151 0.056 Uiso 1 1 calc R A 7
C48 C 0.8222(5) 0.6609(5) 0.8803(5) 0.072(2) Uani 1 1 d . A 7
H48 H 0.8894 0.6698 0.8965 0.087 Uiso 1 1 calc R A 7
C49 C 0.6676(5) 0.5801(4) 0.9179(4) 0.0560(19) Uani 1 1 d . A 7
H47 H 0.6256 0.5326 0.9599 0.067 Uiso 1 1 calc R A 7
C50 C 0.7641(5) 0.5956(5) 0.9421(5) 0.065(2) Uani 1 1 d . A 7
H49 H 0.7888 0.5607 1.0015 0.078 Uiso 1 1 calc R A 7
O2 O 0.4232(3) 0.8113(3) 0.7908(3) 0.0412(10) Uani 1 1 d . B 7
C51 C 0.3959(5) 0.8112(5) 0.8838(4) 0.066(2) Uani 1 1 d . B 7
H50A H 0.3408 0.8626 0.8852 0.079 Uiso 1 1 calc R B 7
H50B H 0.4545 0.8287 0.9158 0.079 Uiso 1 1 calc R B 7
C52 C 0.3618(6) 0.7058(5) 0.9307(5) 0.108(3) Uani 1 1 d . B 7
H73A H 0.4192 0.6613 0.9595 0.129 Uiso 1 1 calc R B 7
H73B H 0.3095 0.7081 0.9796 0.129 Uiso 1 1 calc R B 7
C53 C 0.3203(5) 0.6673(5) 0.8553(5) 0.085(3) Uani 1 1 d . B 7
H52A H 0.2456 0.6690 0.8592 0.102 Uiso 1 1 calc R B 7
H52B H 0.3442 0.5955 0.8595 0.102 Uiso 1 1 calc R B 7
C54 C 0.3584(5) 0.7396(4) 0.7635(5) 0.067(2) Uani 1 1 d . B 7
H51A H 0.3968 0.7001 0.7247 0.081 Uiso 1 1 calc R B 7
H51B H 0.3012 0.7768 0.7274 0.081 Uiso 1 1 calc R B 7
O3 O 0.6132(3) 0.9557(3) 0.8271(3) 0.0490(11) Uani 1 1 d . C 7
C55 C 0.6942(5) 0.9297(5) 0.8918(4) 0.0579(19) Uani 1 1 d . C 7
H53A H 0.7604 0.9352 0.8578 0.069 Uiso 1 1 calc R C 7
H53B H 0.6877 0.8583 0.9308 0.069 Uiso 1 1 calc R C 7
C56 C 0.6854(6) 1.0052(5) 0.9508(5) 0.100(3) Uani 1 1 d . C 7
H72A H 0.6479 0.9754 1.0100 0.120 Uiso 1 1 calc R C 7
H72B H 0.7530 1.0249 0.9655 0.120 Uiso 1 1 calc R C 7
C57 C 0.6302(6) 1.0947(5) 0.8951(5) 0.084(2) Uani 1 1 d . C 7
H71A H 0.6775 1.1448 0.8564 0.101 Uiso 1 1 calc R C 7
H71B H 0.5890 1.1295 0.9358 0.101 Uiso 1 1 calc R C 7
C58 C 0.5646(4) 1.0517(4) 0.8352(4) 0.0522(18) Uani 1 1 d . C 7
H70A H 0.4962 1.0391 0.8643 0.063 Uiso 1 1 calc R C 7
H70B H 0.5585 1.1002 0.7730 0.063 Uiso 1 1 calc R C 7
Cl1 Cl 1.1120(5) 0.7979(8) 0.0743(6) 0.169(4) Uani 0.50 1 d P D 1
Cl2 Cl 0.9101(4) 0.8435(7) 0.0441(4) 0.152(3) Uani 0.50 1 d P D 1
C60 C 0.9779(16) 0.764(2) 0.0670(18) 0.321(14) Uani 0.50 1 d P D 1
H60A H 0.9748 0.7227 0.0205 0.385 Uiso 0.50 1 calc PR D 1
H60B H 0.9566 0.7192 0.1282 0.385 Uiso 0.50 1 calc PR D 1
Cl1A Cl 1.0191(18) 0.8518(14) 0.1064(13) 0.421(11) Uani 0.50 1 d P E 2
Cl2A Cl 1.0698(13) 0.6978(13) 0.0351(9) 0.372(9) Uani 0.50 1 d P E 2
C60A C 0.9779(16) 0.764(2) 0.0670(18) 0.321(14) Uani 0.50 1 d P E 2
H60C H 0.9352 0.7943 0.0130 0.385 Uiso 0.50 1 calc PR E 2
H60D H 0.9356 0.7182 0.1156 0.385 Uiso 0.50 1 calc PR E 2

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 0.0246(5) 0.0226(4) 0.0355(5) -0.0021(4) 0.0016(4) -0.0051(3)
N1 0.024(3) 0.018(2) 0.032(3) -0.002(2) 0.002(2) -0.004(2)
N2 0.024(3) 0.023(2) 0.029(3) 0.004(2) -0.002(2) 0.000(2)
N3 0.027(3) 0.022(2) 0.028(3) -0.002(2) 0.000(2) -0.001(2)
N4 0.028(3) 0.023(2) 0.035(3) 0.003(2) 0.000(2) -0.005(2)
Na1 0.0454(15) 0.0370(13) 0.0445(16) -0.0065(12) 0.0039(12) -0.0013(11)
C1 0.027(3) 0.032(3) 0.044(4) -0.006(3) 0.008(3) -0.009(3)
C2 0.037(4) 0.019(3) 0.026(3) -0.002(3) -0.003(3) -0.005(3)
C3 0.035(4) 0.024(3) 0.029(4) 0.001(3) 0.006(3) -0.009(3)
C4 0.028(3) 0.027(3) 0.026(3) 0.001(3) -0.001(3) -0.007(3)
C5 0.025(3) 0.026(3) 0.022(3) -0.002(3) -0.002(3) -0.003(3)
C6 0.022(3) 0.027(3) 0.025(3) -0.005(3) -0.006(3) -0.002(3)
C7 0.023(3) 0.026(3) 0.045(4) 0.004(3) 0.002(3) -0.005(3)
C8 0.028(3) 0.029(3) 0.041(4) -0.003(3) 0.006(3) -0.008(3)
C9 0.020(3) 0.026(3) 0.035(4) -0.011(3) 0.002(3) -0.007(2)
C10 0.031(3) 0.018(3) 0.025(3) 0.002(3) 0.002(3) -0.002(3)
C11 0.033(4) 0.021(3) 0.035(4) -0.009(3) 0.007(3) -0.005(3)
C12 0.038(4) 0.026(3) 0.035(4) 0.005(3) -0.007(3) 0.001(3)
C13 0.027(3) 0.028(3) 0.045(4) -0.001(3) -0.002(3) 0.000(3)
C14 0.020(3) 0.027(3) 0.041(4) -0.010(3) -0.010(3) 0.006(3)
C15 0.025(3) 0.024(3) 0.035(4) -0.012(3) -0.003(3) -0.002(3)
C16 0.023(3) 0.023(3) 0.030(3) -0.004(3) 0.000(3) -0.004(3)
C17 0.018(3) 0.034(3) 0.046(4) 0.006(3) -0.003(3) -0.001(3)
C18 0.026(3) 0.038(3) 0.039(4) -0.011(3) 0.005(3) -0.010(3)
C19 0.026(3) 0.025(3) 0.029(3) -0.006(3) 0.001(3) -0.004(3)
C20 0.030(3) 0.032(3) 0.025(3) -0.013(3) 0.000(3) -0.009(3)
C21 0.021(3) 0.030(3) 0.025(3) -0.002(3) 0.003(3) -0.002(3)
C22 0.030(3) 0.032(3) 0.029(4) -0.007(3) 0.005(3) -0.005(3)
C23 0.034(4) 0.027(3) 0.038(4) -0.001(3) 0.000(3) -0.001(3)
C24 0.031(4) 0.029(3) 0.040(4) 0.001(3) 0.008(3) 0.004(3)
C25 0.031(4) 0.048(4) 0.041(4) -0.006(4) -0.010(3) -0.010(3)
C26 0.025(4) 0.046(4) 0.040(4) 0.003(4) -0.002(3) -0.002(3)
C27 0.026(3) 0.023(3) 0.032(4) 0.002(3) -0.002(3) -0.002(2)
C28 0.046(4) 0.036(3) 0.035(4) -0.007(3) -0.003(3) -0.010(3)
C29 0.036(4) 0.031(3) 0.045(4) -0.013(3) 0.007(3) -0.006(3)
C30 0.046(4) 0.034(3) 0.035(4) 0.012(3) 0.001(3) -0.005(3)
C31 0.041(4) 0.029(3) 0.057(5) -0.017(3) 0.015(3) -0.015(3)
C32 0.033(4) 0.026(3) 0.049(4) 0.001(3) 0.012(3) -0.008(3)
C33 0.024(3) 0.027(3) 0.041(4) -0.007(3) 0.005(3) -0.004(3)
C34 0.056(5) 0.054(4) 0.102(6) -0.037(5) -0.047(5) 0.024(4)
C35 0.035(4) 0.073(5) 0.053(5) -0.022(4) -0.010(3) 0.025(4)
C36 0.052(5) 0.074(5) 0.120(7) -0.035(5) -0.048(5) 0.015(4)
C37 0.069(6) 0.061(5) 0.059(5) -0.016(4) 0.017(4) 0.017(4)
C38 0.029(4) 0.054(5) 0.070(6) 0.020(4) 0.000(4) 0.003(3)
C39 0.031(3) 0.029(3) 0.029(4) -0.004(3) 0.004(3) -0.009(3)
C40 0.066(5) 0.051(4) 0.043(4) -0.017(4) 0.016(4) -0.030(4)
C41 0.087(6) 0.086(5) 0.035(4) -0.011(4) 0.006(4) -0.059(4)
C42 0.080(5) 0.049(4) 0.059(5) -0.016(4) 0.018(4) -0.040(4)
C43 0.095(6) 0.114(6) 0.036(5) 0.002(5) 0.006(4) -0.064(5)
C44 0.054(5) 0.051(4) 0.064(5) 0.014(4) 0.005(4) -0.027(4)
O1 0.031(2) 0.026(2) 0.033(2) 0.0035(19) 0.0020(19) 0.0011(17)
C45 0.035(4) 0.031(3) 0.036(4) -0.013(3) 0.009(3) 0.001(3)
C46 0.036(4) 0.063(5) 0.067(5) -0.015(4) 0.007(4) -0.009(4)
C47 0.048(4) 0.046(4) 0.047(4) -0.014(4) 0.006(4) -0.007(3)
C48 0.051(5) 0.096(6) 0.061(5) -0.001(5) -0.018(4) -0.002(4)
C49 0.086(6) 0.040(4) 0.034(4) 0.005(4) 0.003(4) -0.009(4)
C50 0.070(6) 0.076(5) 0.040(5) 0.004(4) -0.023(4) 0.003(4)
O2 0.053(3) 0.036(2) 0.033(3) -0.006(2) 0.004(2) -0.008(2)
C51 0.087(6) 0.076(5) 0.047(5) -0.035(4) 0.013(4) -0.021(4)
C52 0.143(8) 0.092(6) 0.070(6) 0.020(5) 0.004(6) -0.065(6)
C53 0.097(6) 0.056(5) 0.089(6) 0.011(5) -0.014(5) -0.036(4)
C54 0.096(6) 0.043(4) 0.068(5) -0.018(4) -0.023(5) -0.007(4)
O3 0.045(3) 0.050(3) 0.056(3) -0.022(3) -0.002(2) 0.003(2)
C55 0.069(5) 0.054(4) 0.040(4) 0.010(4) -0.014(4) 0.007(4)
C56 0.163(9) 0.042(5) 0.090(7) -0.001(5) -0.048(6) 0.000(5)
C57 0.120(7) 0.081(6) 0.063(6) -0.041(5) -0.004(5) -0.015(5)
C58 0.056(5) 0.047(4) 0.053(5) -0.015(4) 0.005(4) 0.015(4)
Cl1 0.115(5) 0.199(7) 0.137(6) 0.074(6) -0.042(4) -0.058(5)
Cl2 0.068(4) 0.252(8) 0.128(5) -0.034(5) -0.020(3) 0.025(4)
C60 0.16(2) 0.37(4) 0.36(3) 0.03(3) 0.13(2) -0.08(2)
Cl1A 0.39(3) 0.42(2) 0.54(2) -0.278(18) -0.128(19) 0.034(17)
Cl2A 0.279(16) 0.50(2) 0.253(14) 0.076(14) -0.048(12) 0.008(17)
C60A 0.16(2) 0.37(4) 0.36(3) 0.03(3) 0.13(2) -0.08(2)

_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 C1 1.950(5) . ?
Fe1 O1 1.973(4) . ?
Fe1 N1 2.026(4) . ?
Fe1 N2 2.047(4) . ?
Fe1 N3 2.047(4) . ?
N1 C11 1.381(5) . ?
N1 C14 1.382(6) . ?
N2 C6 1.399(6) . ?
N2 C9 1.399(5) . ?
N3 C16 1.362(5) . ?
N3 C19 1.408(5) . ?
N4 C3 1.308(5) . ?
N4 C4 1.415(5) . ?
N4 Na1 2.417(4) 2_676 ?
Na1 O1 2.274(4) . ?
Na1 O3 2.327(5) . ?
Na1 O2 2.372(4) . ?
Na1 N4 2.417(4) 2_676 ?
Na1 C22 2.901(5) 2_676 ?
C1 C2 1.444(6) . ?
C1 C4 1.458(7) . ?
C2 C20 1.387(6) . ?
C2 C3 1.441(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.415(6) . ?
C5 C21 1.484(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.349(6) . ?
C8 C9 1.438(6) . ?
C9 C10 1.378(6) . ?
C10 C11 1.408(6) . ?
C10 C27 1.505(6) . ?
C11 C12 1.449(6) . ?
C12 C13 1.327(6) . ?
C13 C14 1.437(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.396(6) . ?
C15 C33 1.493(7) . ?
C16 C17 1.437(6) . ?
C17 C18 1.345(6) . ?
C18 C19 1.430(6) . ?
C19 C20 1.365(6) . ?
C20 C39 1.506(6) . ?
C21 C22 1.378(6) . ?
C21 C23 1.406(7) . ?
C22 C24 1.376(6) . ?
C22 Na1 2.901(5) 2_676 ?
C23 C25 1.382(6) . ?
C24 C26 1.380(7) . ?
C25 C26 1.391(7) . ?
C27 C28 1.370(7) . ?
C27 C29 1.408(7) . ?
C28 C30 1.402(6) . ?
C29 C31 1.404(6) . ?
C30 C32 1.377(7) . ?
C31 C32 1.354(7) . ?
C33 C35 1.328(6) . ?
C33 C34 1.376(7) . ?
C34 C36 1.379(7) . ?
C35 C37 1.383(8) . ?
C36 C38 1.348(8) . ?
C37 C38 1.358(8) . ?
C39 C41 1.339(7) . ?
C39 C40 1.372(7) . ?
C40 C42 1.386(7) . ?
C41 C43 1.426(7) . ?
C42 C44 1.331(8) . ?
C43 C44 1.337(8) . ?
O1 C45 1.332(6) . ?
C45 C46 1.397(7) . ?
C45 C47 1.409(7) . ?
C46 C48 1.399(8) . ?
C47 C49 1.410(7) . ?
C48 C50 1.337(8) . ?
C49 C50 1.377(8) . ?
O2 C51 1.412(6) . ?
O2 C54 1.449(6) . ?
C51 C52 1.485(7) . ?
C52 C53 1.474(9) . ?
C53 C54 1.537(7) . ?
O3 C55 1.441(6) . ?
O3 C58 1.449(5) . ?
C55 C56 1.494(8) . ?
C56 C57 1.463(8) . ?
C57 C58 1.491(8) . ?
Cl1 C60 1.86(2) . ?
Cl2 C60 1.35(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
C1 Fe1 O1 102.55(18) . . ?
C1 Fe1 N1 160.4(2) . . ?
O1 Fe1 N1 97.05(15) . . ?
C1 Fe1 N2 86.63(19) . . ?
O1 Fe1 N2 101.36(15) . . ?
N1 Fe1 N2 90.18(16) . . ?
C1 Fe1 N3 87.35(18) . . ?
O1 Fe1 N3 100.53(15) . . ?
N1 Fe1 N3 88.46(15) . . ?
N2 Fe1 N3 158.06(17) . . ?
C11 N1 C14 105.7(4) . . ?
C11 N1 Fe1 125.7(3) . . ?
C14 N1 Fe1 126.4(3) . . ?
C6 N2 C9 105.5(4) . . ?
C6 N2 Fe1 130.3(3) . . ?
C9 N2 Fe1 123.5(3) . . ?
C16 N3 C19 105.3(4) . . ?
C16 N3 Fe1 125.8(3) . . ?
C19 N3 Fe1 128.5(3) . . ?
C3 N4 C4 104.1(4) . . ?
C3 N4 Na1 112.7(3) . 2_676 ?
C4 N4 Na1 142.9(3) . 2_676 ?
O1 Na1 O3 113.57(16) . . ?
O1 Na1 O2 101.16(13) . . ?
O3 Na1 O2 91.52(15) . . ?
O1 Na1 N4 144.17(17) . 2_676 ?
O3 Na1 N4 98.69(16) . 2_676 ?
O2 Na1 N4 92.81(15) . 2_676 ?
O1 Na1 C22 93.83(14) . 2_676 ?
O3 Na1 C22 91.02(16) . 2_676 ?
O2 Na1 C22 162.32(16) . 2_676 ?
N4 Na1 C22 69.51(15) 2_676 2_676 ?
C2 C1 C4 103.0(4) . . ?
C2 C1 Fe1 128.2(4) . . ?
C4 C1 Fe1 128.5(4) . . ?
C20 C2 C3 127.4(5) . . ?
C20 C2 C1 127.5(5) . . ?
C3 C2 C1 105.1(5) . . ?
N4 C3 C2 115.4(4) . . ?
C5 C4 N4 121.0(5) . . ?
C5 C4 C1 126.6(5) . . ?
N4 C4 C1 112.3(4) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 C21 120.8(4) . . ?
C6 C5 C21 117.7(4) . . ?
N2 C6 C5 124.0(5) . . ?
N2 C6 C7 110.3(4) . . ?
C5 C6 C7 125.6(5) . . ?
C8 C7 C6 107.0(5) . . ?
C7 C8 C9 108.7(4) . . ?
C10 C9 N2 127.2(5) . . ?
C10 C9 C8 124.3(5) . . ?
N2 C9 C8 108.4(5) . . ?
C9 C10 C11 125.2(4) . . ?
C9 C10 C27 118.0(5) . . ?
C11 C10 C27 116.8(5) . . ?
N1 C11 C10 124.5(5) . . ?
N1 C11 C12 109.1(5) . . ?
C10 C11 C12 126.4(5) . . ?
C13 C12 C11 107.9(5) . . ?
C12 C13 C14 107.4(5) . . ?
N1 C14 C15 125.0(5) . . ?
N1 C14 C13 110.0(5) . . ?
C15 C14 C13 125.1(5) . . ?
C14 C15 C16 124.4(5) . . ?
C14 C15 C33 116.7(4) . . ?
C16 C15 C33 118.9(5) . . ?
N3 C16 C15 126.4(5) . . ?
N3 C16 C17 110.8(4) . . ?
C15 C16 C17 122.7(5) . . ?
C18 C17 C16 106.8(5) . . ?
C17 C18 C19 107.9(5) . . ?
C20 C19 N3 126.1(5) . . ?
C20 C19 C18 124.8(5) . . ?
N3 C19 C18 109.1(5) . . ?
C19 C20 C2 121.1(5) . . ?
C19 C20 C39 121.8(5) . . ?
C2 C20 C39 117.1(5) . . ?
C22 C21 C23 117.6(5) . . ?
C22 C21 C5 122.1(5) . . ?
C23 C21 C5 120.3(5) . . ?
C24 C22 C21 121.2(6) . . ?
C24 C22 Na1 91.5(3) . 2_676 ?
C21 C22 Na1 106.8(3) . 2_676 ?
C25 C23 C21 121.0(5) . . ?
C22 C24 C26 121.6(5) . . ?
C23 C25 C26 120.5(6) . . ?
C24 C26 C25 118.0(5) . . ?
C28 C27 C29 118.2(5) . . ?
C28 C27 C10 122.3(5) . . ?
C29 C27 C10 119.5(5) . . ?
C27 C28 C30 122.6(6) . . ?
C31 C29 C27 119.4(5) . . ?
C32 C30 C28 117.6(5) . . ?
C32 C31 C29 120.3(6) . . ?
C31 C32 C30 121.9(5) . . ?
C35 C33 C34 118.9(6) . . ?
C35 C33 C15 122.2(6) . . ?
C34 C33 C15 119.0(5) . . ?
C33 C34 C36 119.7(6) . . ?
C33 C35 C37 121.8(7) . . ?
C38 C36 C34 120.7(7) . . ?
C38 C37 C35 119.5(7) . . ?
C36 C38 C37 119.4(7) . . ?
C41 C39 C40 118.1(5) . . ?
C41 C39 C20 120.7(5) . . ?
C40 C39 C20 121.2(5) . . ?
C39 C40 C42 120.1(6) . . ?
C39 C41 C43 121.2(6) . . ?
C44 C42 C40 121.3(6) . . ?
C44 C43 C41 118.9(6) . . ?
C42 C44 C43 120.2(6) . . ?
C45 O1 Fe1 123.4(3) . . ?
C45 O1 Na1 107.6(3) . . ?
Fe1 O1 Na1 127.60(18) . . ?
O1 C45 C46 122.3(5) . . ?
O1 C45 C47 122.1(5) . . ?
C46 C45 C47 115.7(6) . . ?
C45 C46 C48 120.4(6) . . ?
C45 C47 C49 122.1(6) . . ?
C50 C48 C46 123.4(7) . . ?
C50 C49 C47 119.8(6) . . ?
C48 C50 C49 118.5(6) . . ?
C51 O2 C54 107.2(4) . . ?
C51 O2 Na1 126.5(4) . . ?
C54 O2 Na1 125.8(4) . . ?
O2 C51 C52 107.1(5) . . ?
C53 C52 C51 104.5(6) . . ?
C52 C53 C54 106.0(5) . . ?
O2 C54 C53 105.5(5) . . ?
C55 O3 C58 109.3(5) . . ?
C55 O3 Na1 134.3(4) . . ?
C58 O3 Na1 115.6(4) . . ?
O3 C55 C56 106.0(5) . . ?
C57 C56 C55 105.4(6) . . ?
C56 C57 C58 104.9(6) . . ?
O3 C58 C57 106.1(5) . . ?
Cl2 C60 Cl1 116.7(18) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.082