# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002


data_sad 

_database_code_CSD	186592


_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Rao, C. N. R.'
'Choudhury, Amitava'
'Paul, Geo'

_publ_contact_author_name     	'Prof C. N. R. Rao'  
_publ_contact_author_address 
;
Chemistry and Physics of Materials Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur, P. O.
Bangalore
560 064
INDIA
;

_publ_contact_author_email       'CNRRAO@JNCASR.AC.IN'

_publ_section_title		
;
An organically templated iron sulfate with a distorted Kagome
lattice exhibiting unusual magnetic properties
;



_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C6 H22 F6 Fe3 N4 O8 S2' 
_chemical_formula_weight          623.95 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'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            Triclinic 
_symmetry_space_group_name_H-M    P-1 

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

_cell_length_a                    7.4013(5) 
_cell_length_b                    11.0392(7) 
_cell_length_c                    12.0779(8) 
_cell_angle_alpha                 114.981(2) 
_cell_angle_beta                  92.838(2) 
_cell_angle_gamma                 91.614(2) 
_cell_volume                      892.09(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2062 
_cell_measurement_theta_min       2.00 
_cell_measurement_theta_max       23.00 

_exptl_crystal_description        Plate 
_exptl_crystal_colour             Transparent 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.323 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              628 
_exptl_absorpt_coefficient_mu     2.750 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.736491 
_exptl_absorpt_correction_T_max   1.000000 

_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        'Siemens CCD-diffractometer' 
_diffrn_measurement_method        '\W' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3678 
_diffrn_reflns_av_R_equivalents   0.0310 
_diffrn_reflns_av_sigmaI/netI     0.0704 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.86 
_diffrn_reflns_theta_max          23.33 
_reflns_number_total              2496 
_reflns_number_observed           1842 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'SMART(Siemens,1996)' 
_computing_cell_refinement        'SAINT(Siemens,1996)' 
_computing_data_reduction         'SAINT' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL v5.0' 
_computing_publication_material   'SHELXTL v5.0' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.1618P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2496 
_refine_ls_number_parameters      269 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0751 
_refine_ls_R_factor_obs           0.0478 
_refine_ls_wR_factor_all          0.1207 
_refine_ls_wR_factor_obs          0.1059 
_refine_ls_goodness_of_fit_all    1.062 
_refine_ls_goodness_of_fit_obs    1.106 
_refine_ls_restrained_S_all       1.064 
_refine_ls_restrained_S_obs       1.109 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Fe1 Fe 0.27375(13) 0.94984(11) 0.24053(9) 0.0171(3) Uani 1 d . . 
Fe2 Fe 0.5000 1.0000 0.5000 0.0150(4) Uani 1 d S . 
Fe3 Fe 0.0000 1.0000 0.5000 0.0158(4) Uani 1 d S . 
Fe4 Fe 0.5000 1.0000 0.0000 0.0162(4) Uani 1 d S . 
Fe5 Fe 0.0000 1.0000 0.0000 0.0162(4) Uani 1 d S . 
S1 S 0.2474(2) 1.2408(2) 0.4787(2) 0.0178(4) Uani 1 d . . 
S2 S 0.2371(2) 0.7288(2) -0.0513(2) 0.0172(4) Uani 1 d . . 
F1 F 0.4797(5) 1.0141(4) 0.1735(3) 0.0227(10) Uani 1 d . . 
F2 F 0.0674(5) 0.9020(4) 0.3245(4) 0.0282(11) Uani 1 d . . 
F3 F 0.0666(6) 1.0201(4) 0.1680(4) 0.0271(10) Uani 1 d . . 
F4 F 0.4468(5) 0.8579(4) 0.3254(3) 0.0220(10) Uani 1 d . . 
O1 O 0.2561(7) 0.7564(5) 0.0804(4) 0.0266(13) Uani 1 d . . 
O2 O 0.3611(6) 1.1212(5) 0.4208(4) 0.0200(12) Uani 1 d . . 
F5 F 0.2539(5) 0.9536(4) 0.5534(4) 0.0240(10) Uani 1 d . . 
O3 O 0.0910(7) 1.1999(5) 0.5287(5) 0.0304(13) Uani 1 d . . 
F6 F 0.2561(5) 1.0754(4) -0.0143(4) 0.0257(10) Uani 1 d . . 
O4 O 0.3961(6) 0.7914(5) -0.0828(4) 0.0223(12) Uani 1 d . . 
O5 O 0.0719(6) 0.7887(5) -0.0767(4) 0.0236(12) Uani 1 d . . 
O6 O 0.1854(7) 1.2849(5) 0.3855(5) 0.0297(13) Uani 1 d . . 
O7 O 0.3591(7) 1.3473(5) 0.5782(5) 0.0332(14) Uani 1 d . . 
O8 O 0.2241(7) 0.5855(5) -0.1272(5) 0.0309(14) Uani 1 d . . 
N1 N -0.2035(8) 1.1862(6) 0.3107(5) 0.024(2) Uani 1 d . . 
H1 H -0.2545(8) 1.1443(6) 0.2349(5) 0.036 Uiso 1 calc R . 
H2 H -0.2179(8) 1.1348(6) 0.3502(5) 0.036 Uiso 1 calc R . 
H3 H -0.0859(8) 1.2025(6) 0.3077(5) 0.036 Uiso 1 calc R . 
C1 C -0.2918(10) 1.3160(8) 0.3768(7) 0.024(2) Uani 1 d . . 
H4 H -0.4204(10) 1.2973(8) 0.3779(7) 0.029 Uiso 1 calc R . 
H5 H -0.2781(10) 1.3703(8) 0.3320(7) 0.029 Uiso 1 calc R . 
C2 C -0.2137(10) 1.3951(7) 0.5076(7) 0.024(2) Uani 1 d . . 
H6 H -0.0826(10) 1.3986(7) 0.5080(7) 0.029 Uiso 1 calc R . 
H7 H -0.2519(10) 1.4862(7) 0.5368(7) 0.029 Uiso 1 calc R . 
N2 N -0.2699(8) 1.3380(6) 0.5943(5) 0.0189(14) Uani 1 d . . 
H8 H -0.3912(8) 1.3246(6) 0.5867(5) 0.023 Uiso 1 calc R . 
H9 H -0.2218(8) 1.2579(6) 0.5732(5) 0.023 Uiso 1 calc R . 
C3 C -0.2121(10) 1.4259(7) 0.7249(6) 0.024(2) Uani 1 d . . 
H10 H -0.0862(10) 1.4564(7) 0.7314(6) 0.029 Uiso 1 calc R . 
H11 H -0.2232(10) 1.3757(7) 0.7738(6) 0.029 Uiso 1 calc R . 
C4 C -0.3295(11) 1.5451(7) 0.7724(6) 0.025(2) Uani 1 d . . 
H12 H -0.3321(11) 1.5865(7) 0.7158(6) 0.030 Uiso 1 calc R . 
H13 H -0.4524(11) 1.5143(7) 0.7754(6) 0.030 Uiso 1 calc R . 
N3 N -0.2637(8) 1.6479(6) 0.8973(5) 0.0232(15) Uani 1 d . . 
H14 H -0.1456(8) 1.6691(6) 0.8968(5) 0.028 Uiso 1 calc R . 
H15 H -0.3246(8) 1.7225(6) 0.9148(5) 0.028 Uiso 1 calc R . 
C5 C -0.2872(13) 1.6011(8) 0.9950(7) 0.044(2) Uani 1 d D . 
H16 H -0.2433(13) 1.5117(8) 0.9666(7) 0.053 Uiso 1 calc R . 
H17 H -0.4160(13) 1.5940(8) 1.0042(7) 0.053 Uiso 1 calc R . 
C6 C -0.1959(15) 1.6849(8) 1.1197(7) 0.055(3) Uani 1 d D . 
H18 H -0.2134(15) 1.6376(8) 1.1706(7) 0.066 Uiso 1 calc R . 
H19 H -0.0668(15) 1.6907(8) 1.1108(7) 0.066 Uiso 1 calc R . 
N4 N -0.2541(9) 1.8191(6) 1.1844(6) 0.031(2) Uani 1 d . . 
H20 H -0.1914(9) 1.8589(6) 1.2565(6) 0.047 Uiso 1 calc R . 
H21 H -0.3716(9) 1.8159(6) 1.1961(6) 0.047 Uiso 1 calc R . 
H22 H -0.2353(9) 1.8653(6) 1.1405(6) 0.047 Uiso 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 
Fe1 0.0161(6) 0.0222(6) 0.0135(6) 0.0080(5) 0.0017(4) 0.0004(4) 
Fe2 0.0150(8) 0.0177(8) 0.0110(8) 0.0051(6) -0.0006(6) -0.0013(6) 
Fe3 0.0154(8) 0.0183(8) 0.0155(8) 0.0086(7) 0.0028(6) 0.0008(6) 
Fe4 0.0158(8) 0.0188(8) 0.0141(8) 0.0072(6) 0.0010(6) 0.0001(6) 
Fe5 0.0151(8) 0.0192(8) 0.0149(8) 0.0077(7) 0.0009(6) 0.0014(6) 
S1 0.0160(10) 0.0172(10) 0.0202(11) 0.0081(8) 0.0016(8) -0.0006(8) 
S2 0.0187(10) 0.0178(10) 0.0144(10) 0.0063(8) 0.0006(8) -0.0008(8) 
F1 0.026(2) 0.028(2) 0.016(2) 0.011(2) 0.002(2) -0.004(2) 
F2 0.023(2) 0.043(3) 0.018(2) 0.012(2) 0.002(2) -0.007(2) 
F3 0.030(3) 0.035(3) 0.016(2) 0.009(2) 0.000(2) 0.010(2) 
F4 0.025(2) 0.021(2) 0.017(2) 0.005(2) -0.003(2) -0.001(2) 
O1 0.041(3) 0.022(3) 0.015(3) 0.006(2) -0.002(2) 0.000(3) 
O2 0.017(3) 0.019(3) 0.023(3) 0.008(2) 0.000(2) 0.003(2) 
F5 0.014(2) 0.035(3) 0.029(3) 0.020(2) 0.001(2) 0.001(2) 
O3 0.030(3) 0.027(3) 0.038(3) 0.017(3) 0.016(3) 0.000(3) 
F6 0.017(2) 0.028(3) 0.035(3) 0.017(2) 0.002(2) -0.002(2) 
O4 0.024(3) 0.019(3) 0.020(3) 0.004(2) 0.003(2) -0.006(2) 
O5 0.022(3) 0.021(3) 0.029(3) 0.012(2) 0.002(2) 0.001(2) 
O6 0.033(3) 0.030(3) 0.036(3) 0.023(3) 0.006(3) 0.006(3) 
O7 0.029(3) 0.026(3) 0.027(3) -0.005(3) -0.001(2) 0.000(3) 
O8 0.044(4) 0.023(3) 0.025(3) 0.010(3) 0.002(3) -0.003(3) 
N1 0.036(4) 0.023(4) 0.012(3) 0.007(3) 0.002(3) 0.001(3) 
C1 0.021(4) 0.031(5) 0.022(4) 0.013(4) 0.005(3) 0.003(4) 
C2 0.026(4) 0.022(4) 0.022(4) 0.007(4) 0.007(3) 0.001(4) 
N2 0.022(4) 0.016(3) 0.019(3) 0.008(3) 0.002(3) -0.002(3) 
C3 0.034(5) 0.025(5) 0.012(4) 0.006(3) -0.002(3) 0.003(4) 
C4 0.032(5) 0.025(5) 0.014(4) 0.005(3) 0.000(3) 0.003(4) 
N3 0.023(4) 0.020(4) 0.024(4) 0.008(3) -0.001(3) -0.002(3) 
C5 0.072(7) 0.034(5) 0.025(5) 0.011(4) 0.003(5) -0.002(5) 
C6 0.096(9) 0.026(5) 0.031(6) 0.002(4) 0.001(5) 0.014(5) 
N4 0.035(4) 0.028(4) 0.023(4) 0.004(3) -0.003(3) -0.001(3) 

_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 F1 2.008(4) . ? 
Fe1 F2 2.050(4) . ? 
Fe1 F3 2.056(4) . ? 
Fe1 F4 2.131(4) . ? 
Fe1 O1 2.189(5) . ? 
Fe1 O2 2.247(5) . ? 
Fe2 F4 2.037(4) . ? 
Fe2 F4 2.037(4) 2_676 ? 
Fe2 F5 2.083(4) 2_676 ? 
Fe2 F5 2.083(4) . ? 
Fe2 O2 2.196(4) 2_676 ? 
Fe2 O2 2.197(4) . ? 
Fe3 F2 2.027(4) 2_576 ? 
Fe3 F2 2.027(4) . ? 
Fe3 F5 2.103(4) . ? 
Fe3 F5 2.103(4) 2_576 ? 
Fe3 O3 2.166(5) 2_576 ? 
Fe3 O3 2.166(5) . ? 
Fe4 F6 2.039(4) 2_675 ? 
Fe4 F6 2.039(4) . ? 
Fe4 F1 2.047(4) 2_675 ? 
Fe4 F1 2.047(4) . ? 
Fe4 O4 2.185(5) 2_675 ? 
Fe4 O4 2.185(5) . ? 
Fe5 F3 1.981(4) 2_575 ? 
Fe5 F3 1.981(4) . ? 
Fe5 F6 2.093(4) . ? 
Fe5 F6 2.093(4) 2_575 ? 
Fe5 O5 2.208(5) 2_575 ? 
Fe5 O5 2.208(5) . ? 
S1 O6 1.462(5) . ? 
S1 O7 1.471(5) . ? 
S1 O3 1.476(5) . ? 
S1 O2 1.511(5) . ? 
S2 O8 1.453(5) . ? 
S2 O5 1.485(5) . ? 
S2 O1 1.486(5) . ? 
S2 O4 1.492(5) . ? 
N1 C1 1.502(9) . ? 
N1 H1 0.89 . ? 
N1 H2 0.89 . ? 
N1 H3 0.89 . ? 
C1 C2 1.518(10) . ? 
C1 H4 0.97 . ? 
C1 H5 0.97 . ? 
C2 N2 1.501(8) . ? 
C2 H6 0.97 . ? 
C2 H7 0.97 . ? 
N2 C3 1.493(9) . ? 
N2 H8 0.90 . ? 
N2 H9 0.90 . ? 
C3 C4 1.514(11) . ? 
C3 H10 0.97 . ? 
C3 H11 0.97 . ? 
C4 N3 1.500(9) . ? 
C4 H12 0.97 . ? 
C4 H13 0.97 . ? 
N3 C5 1.489(9) . ? 
N3 H14 0.90 . ? 
N3 H15 0.90 . ? 
C5 C6 1.506(8) . ? 
C5 H16 0.97 . ? 
C5 H17 0.97 . ? 
C6 N4 1.443(11) . ? 
C6 H18 0.97 . ? 
C6 H19 0.97 . ? 
N4 H20 0.89 . ? 
N4 H21 0.89 . ? 
N4 H22 0.89 . ? 

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 
F1 Fe1 F2 174.2(2) . . ? 
F1 Fe1 F3 97.6(2) . . ? 
F2 Fe1 F3 82.7(2) . . ? 
F1 Fe1 F4 93.5(2) . . ? 
F2 Fe1 F4 86.4(2) . . ? 
F3 Fe1 F4 168.8(2) . . ? 
F1 Fe1 O1 90.8(2) . . ? 
F2 Fe1 O1 94.9(2) . . ? 
F3 Fe1 O1 92.0(2) . . ? 
F4 Fe1 O1 86.1(2) . . ? 
F1 Fe1 O2 85.8(2) . . ? 
F2 Fe1 O2 88.5(2) . . ? 
F3 Fe1 O2 104.8(2) . . ? 
F4 Fe1 O2 77.5(2) . . ? 
O1 Fe1 O2 163.1(2) . . ? 
F4 Fe2 F4 180.000(2) . 2_676 ? 
F4 Fe2 F5 88.2(2) . 2_676 ? 
F4 Fe2 F5 91.8(2) 2_676 2_676 ? 
F4 Fe2 F5 91.8(2) . . ? 
F4 Fe2 F5 88.2(2) 2_676 . ? 
F5 Fe2 F5 179.998(1) 2_676 . ? 
F4 Fe2 O2 99.3(2) . 2_676 ? 
F4 Fe2 O2 80.7(2) 2_676 2_676 ? 
F5 Fe2 O2 90.0(2) 2_676 2_676 ? 
F5 Fe2 O2 90.0(2) . 2_676 ? 
F4 Fe2 O2 80.7(2) . . ? 
F4 Fe2 O2 99.3(2) 2_676 . ? 
F5 Fe2 O2 90.0(2) 2_676 . ? 
F5 Fe2 O2 90.0(2) . . ? 
O2 Fe2 O2 179.999(1) 2_676 . ? 
F2 Fe3 F2 180.0 2_576 . ? 
F2 Fe3 F5 92.8(2) 2_576 . ? 
F2 Fe3 F5 87.2(2) . . ? 
F2 Fe3 F5 87.2(2) 2_576 2_576 ? 
F2 Fe3 F5 92.8(2) . 2_576 ? 
F5 Fe3 F5 180.0 . 2_576 ? 
F2 Fe3 O3 97.9(2) 2_576 2_576 ? 
F2 Fe3 O3 82.1(2) . 2_576 ? 
F5 Fe3 O3 85.9(2) . 2_576 ? 
F5 Fe3 O3 94.1(2) 2_576 2_576 ? 
F2 Fe3 O3 82.1(2) 2_576 . ? 
F2 Fe3 O3 97.9(2) . . ? 
F5 Fe3 O3 94.1(2) . . ? 
F5 Fe3 O3 85.9(2) 2_576 . ? 
O3 Fe3 O3 179.999(2) 2_576 . ? 
F6 Fe4 F6 180.0 2_675 . ? 
F6 Fe4 F1 96.7(2) 2_675 2_675 ? 
F6 Fe4 F1 83.3(2) . 2_675 ? 
F6 Fe4 F1 83.3(2) 2_675 . ? 
F6 Fe4 F1 96.7(2) . . ? 
F1 Fe4 F1 179.999(1) 2_675 . ? 
F6 Fe4 O4 94.7(2) 2_675 2_675 ? 
F6 Fe4 O4 85.3(2) . 2_675 ? 
F1 Fe4 O4 92.2(2) 2_675 2_675 ? 
F1 Fe4 O4 87.8(2) . 2_675 ? 
F6 Fe4 O4 85.3(2) 2_675 . ? 
F6 Fe4 O4 94.7(2) . . ? 
F1 Fe4 O4 87.8(2) 2_675 . ? 
F1 Fe4 O4 92.2(2) . . ? 
O4 Fe4 O4 180.0 2_675 . ? 
F3 Fe5 F3 180.0 2_575 . ? 
F3 Fe5 F6 88.1(2) 2_575 . ? 
F3 Fe5 F6 91.9(2) . . ? 
F3 Fe5 F6 91.9(2) 2_575 2_575 ? 
F3 Fe5 F6 88.1(2) . 2_575 ? 
F6 Fe5 F6 180.0 . 2_575 ? 
F3 Fe5 O5 90.7(2) 2_575 2_575 ? 
F3 Fe5 O5 89.3(2) . 2_575 ? 
F6 Fe5 O5 84.8(2) . 2_575 ? 
F6 Fe5 O5 95.2(2) 2_575 2_575 ? 
F3 Fe5 O5 89.3(2) 2_575 . ? 
F3 Fe5 O5 90.7(2) . . ? 
F6 Fe5 O5 95.2(2) . . ? 
F6 Fe5 O5 84.8(2) 2_575 . ? 
O5 Fe5 O5 180.0 2_575 . ? 
O6 S1 O7 111.0(3) . . ? 
O6 S1 O3 110.3(3) . . ? 
O7 S1 O3 109.9(3) . . ? 
O6 S1 O2 109.1(3) . . ? 
O7 S1 O2 108.3(3) . . ? 
O3 S1 O2 108.1(3) . . ? 
O8 S2 O5 109.1(3) . . ? 
O8 S2 O1 110.4(3) . . ? 
O5 S2 O1 110.1(3) . . ? 
O8 S2 O4 109.9(3) . . ? 
O5 S2 O4 107.7(3) . . ? 
O1 S2 O4 109.7(3) . . ? 
Fe1 F1 Fe4 128.5(2) . . ? 
Fe3 F2 Fe1 128.3(2) . . ? 
Fe5 F3 Fe1 132.8(2) . . ? 
Fe2 F4 Fe1 104.7(2) . . ? 
S2 O1 Fe1 128.6(3) . . ? 
S1 O2 Fe2 130.8(3) . . ? 
S1 O2 Fe1 121.9(3) . . ? 
Fe2 O2 Fe1 95.9(2) . . ? 
Fe2 F5 Fe3 124.3(2) . . ? 
S1 O3 Fe3 128.3(3) . . ? 
Fe4 F6 Fe5 127.2(2) . . ? 
S2 O4 Fe4 129.1(3) . . ? 
S2 O5 Fe5 129.6(3) . . ? 
C1 N1 H1 109.5(4) . . ? 
C1 N1 H2 109.5(4) . . ? 
H1 N1 H2 109.5 . . ? 
C1 N1 H3 109.5(4) . . ? 
H1 N1 H3 109.5 . . ? 
H2 N1 H3 109.5 . . ? 
N1 C1 C2 113.4(6) . . ? 
N1 C1 H4 108.9(4) . . ? 
C2 C1 H4 108.9(4) . . ? 
N1 C1 H5 108.9(4) . . ? 
C2 C1 H5 108.9(4) . . ? 
H4 C1 H5 107.7 . . ? 
N2 C2 C1 113.8(6) . . ? 
N2 C2 H6 108.8(4) . . ? 
C1 C2 H6 108.8(4) . . ? 
N2 C2 H7 108.8(4) . . ? 
C1 C2 H7 108.8(4) . . ? 
H6 C2 H7 107.7 . . ? 
C3 N2 C2 113.2(5) . . ? 
C3 N2 H8 108.9(4) . . ? 
C2 N2 H8 108.9(4) . . ? 
C3 N2 H9 108.9(4) . . ? 
C2 N2 H9 108.9(4) . . ? 
H8 N2 H9 107.8 . . ? 
N2 C3 C4 109.8(6) . . ? 
N2 C3 H10 109.7(4) . . ? 
C4 C3 H10 109.7(4) . . ? 
N2 C3 H11 109.7(4) . . ? 
C4 C3 H11 109.7(4) . . ? 
H10 C3 H11 108.2 . . ? 
N3 C4 C3 112.9(6) . . ? 
N3 C4 H12 109.0(4) . . ? 
C3 C4 H12 109.0(4) . . ? 
N3 C4 H13 109.0(4) . . ? 
C3 C4 H13 109.0(4) . . ? 
H12 C4 H13 107.8 . . ? 
C5 N3 C4 112.9(6) . . ? 
C5 N3 H14 109.0(4) . . ? 
C4 N3 H14 109.0(4) . . ? 
C5 N3 H15 109.0(4) . . ? 
C4 N3 H15 109.0(4) . . ? 
H14 N3 H15 107.8 . . ? 
N3 C5 C6 117.6(7) . . ? 
N3 C5 H16 107.9(4) . . ? 
C6 C5 H16 107.9(5) . . ? 
N3 C5 H17 107.9(4) . . ? 
C6 C5 H17 107.9(6) . . ? 
H16 C5 H17 107.2 . . ? 
N4 C6 C5 117.3(8) . . ? 
N4 C6 H18 108.0(5) . . ? 
C5 C6 H18 108.0(5) . . ? 
N4 C6 H19 108.0(5) . . ? 
C5 C6 H19 108.0(6) . . ? 
H18 C6 H19 107.2 . . ? 
C6 N4 H20 109.5(4) . . ? 
C6 N4 H21 109.5(5) . . ? 
H20 N4 H21 109.5 . . ? 
C6 N4 H22 109.5(5) . . ? 
H20 N4 H22 109.5 . . ? 
H21 N4 H22 109.5 . . ? 

_refine_diff_density_max    0.952 
_refine_diff_density_min   -0.571 
_refine_diff_density_rms    0.134