# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Marc Walter'
_publ_contact_author_email       marc.walter@tu-bs.de
_publ_author_name                M.Walter

data_c07232b
_database_code_depnum_ccdc_archive 'CCDC 872119'
#TrackingRef '- c07232b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H57 Fe N3 Si2'
_chemical_formula_weight         571.82

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'
Si Si 0.0817 0.0704 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   20.6031(4)
_cell_length_b                   11.4977(3)
_cell_length_c                   14.2483(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3375.26(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5243
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.50

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_process_details   'Blessing (1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            25199
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         27.90
_reflns_number_total             7963
_reflns_number_gt                5804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0190P)^2^+0.0000P] 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   0.396(11)
_refine_ls_number_reflns         7963
_refine_ls_number_parameters     374
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_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
C1 C -0.60013(11) 0.48911(17) -0.26221(19) 0.0217(5) Uani 1 1 d . A .
C2 C -0.66134(11) 0.4486(2) -0.22507(16) 0.0211(5) Uani 1 1 d . A .
C3 C -0.69510(10) 0.39881(19) -0.30195(14) 0.0190(5) Uani 1 1 d . A .
H3 H -0.7374 0.3665 -0.2979 0.023 Uiso 1 1 calc R . .
C4 C -0.65836(10) 0.40311(19) -0.38435(15) 0.0190(5) Uani 1 1 d . A .
C5 C -0.59948(11) 0.45561(19) -0.35954(15) 0.0224(5) Uani 1 1 d . A .
H5 H -0.5641 0.4675 -0.4011 0.027 Uiso 1 1 calc R . .
C11 C -0.54459(12) 0.5625(2) -0.21971(19) 0.0342(6) Uani 1 1 d . . .
C12 C -0.56910(13) 0.6831(2) -0.1920(2) 0.0437(8) Uani 1 1 d . . .
H12A H -0.5337 0.7272 -0.1628 0.066 Uiso 1 1 calc R . .
H12B H -0.6050 0.6753 -0.1474 0.066 Uiso 1 1 calc R . .
H12C H -0.5843 0.7243 -0.2481 0.066 Uiso 1 1 calc R . .
C13 C -0.51189(13) 0.5025(3) -0.1358(2) 0.0500(8) Uani 1 1 d . . .
H13A H -0.4755 0.5503 -0.1138 0.075 Uiso 1 1 calc R . .
H13B H -0.4958 0.4260 -0.1552 0.075 Uiso 1 1 calc R . .
H13C H -0.5435 0.4931 -0.0850 0.075 Uiso 1 1 calc R . .
C14 C -0.49101(11) 0.5821(2) -0.2927(2) 0.0537(9) Uani 1 1 d . . .
H14A H -0.5095 0.6200 -0.3482 0.081 Uiso 1 1 calc R . .
H14B H -0.4722 0.5070 -0.3108 0.081 Uiso 1 1 calc R . .
H14C H -0.4571 0.6317 -0.2658 0.081 Uiso 1 1 calc R . .
C21 C -0.70017(12) 0.4755(2) -0.13480(16) 0.0314(6) Uani 1 1 d . . .
C22 C -0.74260(14) 0.5830(2) -0.15548(19) 0.0461(8) Uani 1 1 d . . .
H22A H -0.7679 0.6029 -0.0995 0.069 Uiso 1 1 calc R . .
H22B H -0.7721 0.5657 -0.2076 0.069 Uiso 1 1 calc R . .
H22C H -0.7147 0.6488 -0.1725 0.069 Uiso 1 1 calc R . .
C23 C -0.74793(13) 0.3763(2) -0.11319(19) 0.0431(7) Uani 1 1 d . . .
H23A H -0.7237 0.3044 -0.1014 0.065 Uiso 1 1 calc R . .
H23B H -0.7770 0.3650 -0.1669 0.065 Uiso 1 1 calc R . .
H23C H -0.7736 0.3962 -0.0575 0.065 Uiso 1 1 calc R . .
C24 C -0.66279(16) 0.4964(3) -0.04423(17) 0.0540(9) Uani 1 1 d . . .
H24A H -0.6365 0.4277 -0.0296 0.081 Uiso 1 1 calc R . .
H24B H -0.6934 0.5108 0.0071 0.081 Uiso 1 1 calc R . .
H24C H -0.6344 0.5640 -0.0519 0.081 Uiso 1 1 calc R . .
C41 C -0.67920(12) 0.3676(2) -0.48340(16) 0.0277(6) Uani 1 1 d . . .
C42 C -0.67652(16) 0.4755(2) -0.54739(16) 0.0466(8) Uani 1 1 d . . .
H42A H -0.7086 0.5327 -0.5261 0.070 Uiso 1 1 calc R . .
H42B H -0.6862 0.4527 -0.6121 0.070 Uiso 1 1 calc R . .
H42C H -0.6330 0.5099 -0.5446 0.070 Uiso 1 1 calc R . .
C43 C -0.74876(13) 0.3223(3) -0.48212(19) 0.0460(8) Uani 1 1 d . . .
H43A H -0.7624 0.3036 -0.5463 0.069 Uiso 1 1 calc R . .
H43B H -0.7775 0.3821 -0.4561 0.069 Uiso 1 1 calc R . .
H43C H -0.7511 0.2522 -0.4432 0.069 Uiso 1 1 calc R . .
C44 C -0.63403(12) 0.2758(2) -0.52441(16) 0.0288(6) Uani 1 1 d . . .
H44A H -0.5897 0.3065 -0.5269 0.043 Uiso 1 1 calc R . .
H44B H -0.6484 0.2556 -0.5879 0.043 Uiso 1 1 calc R . .
H44C H -0.6349 0.2062 -0.4847 0.043 Uiso 1 1 calc R . .
C61 C -0.46598(13) 0.2499(3) -0.41552(19) 0.0463(8) Uani 1 1 d . . .
H61A H -0.5003 0.2035 -0.4450 0.069 Uiso 1 1 calc R . .
H61B H -0.4257 0.2417 -0.4515 0.069 Uiso 1 1 calc R . .
H61C H -0.4790 0.3319 -0.4145 0.069 Uiso 1 1 calc R . .
C62 C -0.41853(12) 0.0472(2) -0.3061(2) 0.0560(9) Uani 1 1 d . . .
H62A H -0.4029 0.0197 -0.2450 0.084 Uiso 1 1 calc R . .
H62B H -0.3824 0.0485 -0.3508 0.084 Uiso 1 1 calc R . .
H62C H -0.4525 -0.0052 -0.3291 0.084 Uiso 1 1 calc R . .
C63 C -0.38431(11) 0.2892(3) -0.2461(2) 0.0596(10) Uani 1 1 d . . .
H63A H -0.3980 0.3707 -0.2429 0.089 Uiso 1 1 calc R . .
H63B H -0.3466 0.2824 -0.2878 0.089 Uiso 1 1 calc R . .
H63C H -0.3726 0.2620 -0.1832 0.089 Uiso 1 1 calc R . .
C71 C -0.62404(11) 0.0335(2) -0.34007(16) 0.0228(6) Uani 1 1 d . . .
H71 H -0.5797 0.0424 -0.3567 0.027 Uiso 1 1 calc R . .
C72 C -0.65239(11) -0.0714(2) -0.35763(15) 0.0242(6) Uani 1 1 d . . .
H72 H -0.6278 -0.1319 -0.3859 0.029 Uiso 1 1 calc R . .
C73 C -0.71816(11) -0.0909(2) -0.33398(15) 0.0210(5) Uani 1 1 d . . .
C74 C -0.74958(10) 0.00542(19) -0.29367(14) 0.0209(5) Uani 1 1 d . . .
H74 H -0.7940 -0.0001 -0.2766 0.025 Uiso 1 1 calc R . .
C75 C -0.71684(9) 0.10661(18) -0.27886(18) 0.0212(5) Uani 1 1 d . . .
H75 H -0.7401 0.1688 -0.2507 0.025 Uiso 1 1 calc R . .
C76 C -0.81652(11) -0.2072(2) -0.32490(16) 0.0338(6) Uani 1 1 d . . .
H76A H -0.8219 -0.1980 -0.2570 0.051 Uiso 1 1 calc R . .
H76B H -0.8312 -0.2849 -0.3437 0.051 Uiso 1 1 calc R . .
H76C H -0.8423 -0.1482 -0.3577 0.051 Uiso 1 1 calc R . .
C77 C -0.71474(12) -0.2905(2) -0.39131(18) 0.0351(7) Uani 1 1 d . . .
H77A H -0.6975 -0.2674 -0.4526 0.053 Uiso 1 1 calc R . .
H77B H -0.7450 -0.3554 -0.3994 0.053 Uiso 1 1 calc R . .
H77C H -0.6790 -0.3147 -0.3504 0.053 Uiso 1 1 calc R . .
Si1 Si -0.45259(3) 0.19818(6) -0.29311(5) 0.03224(19) Uani 1 1 d . . .
Si2 Si -0.52638(3) 0.13909(7) -0.11823(5) 0.03281(18) Uani 1 1 d . . .
Fe1 Fe -0.601090(13) 0.28308(3) -0.27148(2) 0.01991(7) Uani 1 1 d . . .
N1 N -0.52133(8) 0.20491(17) -0.22585(12) 0.0242(5) Uani 1 1 d . A .
N2 N -0.65411(8) 0.12563(16) -0.30096(12) 0.0205(4) Uani 1 1 d . A .
N3 N -0.74832(10) -0.19327(17) -0.34926(14) 0.0278(5) Uani 1 1 d . . .
C64A C -0.6081(6) 0.0960(15) -0.0813(8) 0.089(5) Uani 0.398(9) 1 d P A 1
H64A H -0.6364 0.1645 -0.0805 0.133 Uiso 0.398(9) 1 calc PR A 1
H64B H -0.6061 0.0621 -0.0183 0.133 Uiso 0.398(9) 1 calc PR A 1
H64C H -0.6254 0.0384 -0.1254 0.133 Uiso 0.398(9) 1 calc PR A 1
C65A C -0.4743(6) 0.0038(8) -0.1008(6) 0.061(3) Uani 0.398(9) 1 d P A 1
H65A H -0.4814 -0.0501 -0.1531 0.091 Uiso 0.398(9) 1 calc PR A 1
H65B H -0.4864 -0.0342 -0.0418 0.091 Uiso 0.398(9) 1 calc PR A 1
H65C H -0.4285 0.0261 -0.0986 0.091 Uiso 0.398(9) 1 calc PR A 1
C66A C -0.4946(7) 0.2361(8) -0.0179(6) 0.064(3) Uani 0.398(9) 1 d P A 1
H66A H -0.4525 0.2693 -0.0357 0.095 Uiso 0.398(9) 1 calc PR A 1
H66B H -0.4895 0.1893 0.0391 0.095 Uiso 0.398(9) 1 calc PR A 1
H66C H -0.5256 0.2991 -0.0061 0.095 Uiso 0.398(9) 1 calc PR A 1
C64B C -0.6044(4) 0.1754(6) -0.0578(5) 0.054(2) Uani 0.602(9) 1 d P A 2
H64D H -0.6097 0.2601 -0.0556 0.081 Uiso 0.602(9) 1 calc PR A 2
H64E H -0.6036 0.1444 0.0063 0.081 Uiso 0.602(9) 1 calc PR A 2
H64F H -0.6407 0.1408 -0.0923 0.081 Uiso 0.602(9) 1 calc PR A 2
C65B C -0.5297(4) -0.0229(4) -0.1284(4) 0.064(2) Uani 0.602(9) 1 d P A 2
H65D H -0.5655 -0.0451 -0.1701 0.096 Uiso 0.602(9) 1 calc PR A 2
H65E H -0.5368 -0.0570 -0.0662 0.096 Uiso 0.602(9) 1 calc PR A 2
H65F H -0.4887 -0.0517 -0.1542 0.096 Uiso 0.602(9) 1 calc PR A 2
C66B C -0.4604(3) 0.1764(8) -0.0376(4) 0.069(2) Uani 0.602(9) 1 d P A 2
H66D H -0.4194 0.1455 -0.0619 0.103 Uiso 0.602(9) 1 calc PR A 2
H66E H -0.4692 0.1425 0.0242 0.103 Uiso 0.602(9) 1 calc PR A 2
H66F H -0.4573 0.2611 -0.0319 0.103 Uiso 0.602(9) 1 calc PR A 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
C1 0.0260(10) 0.0173(11) 0.0219(13) 0.0009(12) -0.0081(12) -0.0025(10)
C2 0.0264(13) 0.0154(13) 0.0213(13) -0.0012(10) 0.0021(11) 0.0045(11)
C3 0.0211(11) 0.0175(12) 0.0182(13) -0.0040(10) 0.0001(10) -0.0027(10)
C4 0.0228(13) 0.0193(13) 0.0149(12) -0.0025(10) -0.0020(10) 0.0011(11)
C5 0.0224(12) 0.0186(13) 0.0262(13) 0.0011(10) 0.0029(11) 0.0009(11)
C11 0.0339(14) 0.0270(15) 0.0416(16) -0.0082(13) -0.0101(14) -0.0049(13)
C12 0.0505(18) 0.0265(18) 0.054(2) -0.0047(14) -0.0198(15) -0.0034(14)
C13 0.0514(18) 0.0290(16) 0.070(2) -0.0100(16) -0.0356(17) -0.0017(14)
C14 0.0337(14) 0.0500(19) 0.077(3) -0.0064(17) -0.0046(17) -0.0212(14)
C21 0.0482(16) 0.0284(16) 0.0176(14) -0.0062(11) 0.0042(12) 0.0042(13)
C22 0.0601(19) 0.042(2) 0.0361(17) -0.0113(14) 0.0194(15) 0.0127(15)
C23 0.0588(18) 0.0404(18) 0.0300(15) 0.0011(15) 0.0232(15) 0.0015(15)
C24 0.083(2) 0.058(2) 0.0206(15) -0.0058(15) 0.0034(16) 0.0001(19)
C41 0.0354(15) 0.0273(15) 0.0204(13) -0.0046(12) -0.0045(12) 0.0037(12)
C42 0.089(2) 0.0371(19) 0.0140(14) -0.0038(13) -0.0098(15) 0.0131(17)
C43 0.0358(16) 0.069(2) 0.0331(17) -0.0242(15) -0.0126(13) 0.0037(15)
C44 0.0434(16) 0.0262(15) 0.0169(13) -0.0037(11) -0.0017(12) -0.0005(13)
C61 0.0387(17) 0.046(2) 0.054(2) 0.0037(15) 0.0187(15) 0.0087(14)
C62 0.0377(16) 0.046(2) 0.084(3) -0.0010(17) 0.0083(16) 0.0132(14)
C63 0.0241(14) 0.062(2) 0.092(3) -0.014(2) 0.0018(15) -0.0067(14)
C71 0.0193(12) 0.0241(14) 0.0250(13) -0.0013(11) -0.0022(10) 0.0029(11)
C72 0.0286(14) 0.0230(14) 0.0210(14) -0.0016(11) -0.0008(11) 0.0066(11)
C73 0.0282(13) 0.0198(13) 0.0149(12) 0.0029(10) -0.0046(10) 0.0021(11)
C74 0.0217(10) 0.0224(13) 0.0188(14) 0.0012(10) 0.0002(11) 0.0018(10)
C75 0.0225(10) 0.0209(11) 0.0203(12) -0.0054(13) 0.0001(12) 0.0040(9)
C76 0.0389(15) 0.0288(15) 0.0336(15) 0.0029(13) -0.0057(12) -0.0094(13)
C77 0.0487(17) 0.0207(14) 0.0358(15) -0.0067(13) 0.0008(13) -0.0021(13)
Si1 0.0215(3) 0.0308(4) 0.0444(5) -0.0040(4) -0.0002(3) 0.0013(3)
Si2 0.0383(4) 0.0301(4) 0.0301(4) 0.0012(4) -0.0078(4) 0.0063(4)
Fe1 0.02053(14) 0.01965(15) 0.01955(15) -0.00181(18) -0.00205(17) 0.00067(15)
N1 0.0206(10) 0.0260(12) 0.0261(11) -0.0022(9) -0.0046(8) -0.0001(9)
N2 0.0206(9) 0.0206(11) 0.0203(11) 0.0001(9) -0.0026(8) 0.0029(8)
N3 0.0333(11) 0.0188(12) 0.0313(12) -0.0029(10) 0.0023(10) -0.0056(10)
C64A 0.063(7) 0.153(15) 0.051(7) 0.051(9) 0.002(6) -0.008(10)
C65A 0.109(9) 0.039(5) 0.034(5) 0.003(4) -0.002(5) 0.009(5)
C66A 0.107(9) 0.043(6) 0.041(5) -0.001(4) -0.020(6) 0.010(5)
C64B 0.068(4) 0.066(5) 0.028(3) 0.024(3) 0.012(3) 0.025(5)
C65B 0.114(7) 0.030(3) 0.047(4) 0.003(3) 0.008(4) 0.002(4)
C66B 0.063(4) 0.092(7) 0.052(4) 0.001(4) -0.029(3) 0.002(4)

_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
C1 C5 1.439(3) . ?
C1 C2 1.445(3) . ?
C1 C11 1.545(3) . ?
C1 Fe1 2.373(2) . ?
C2 C3 1.419(3) . ?
C2 C21 1.546(3) . ?
C2 Fe1 2.367(2) . ?
C3 C4 1.398(3) . ?
C3 Fe1 2.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C41 1.531(3) . ?
C4 Fe1 2.425(2) . ?
C5 Fe1 2.347(2) . ?
C5 H5 0.9500 . ?
C11 C12 1.528(3) . ?
C11 C14 1.533(3) . ?
C11 C13 1.535(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C24 1.522(3) . ?
C21 C23 1.538(4) . ?
C21 C22 1.542(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 C44 1.524(3) . ?
C41 C43 1.525(4) . ?
C41 C42 1.541(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C61 Si1 1.863(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 Si1 1.882(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 Si1 1.877(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 N2 1.347(3) . ?
C71 C72 1.364(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.414(3) . ?
C72 H72 0.9500 . ?
C73 N3 1.349(3) . ?
C73 C74 1.405(3) . ?
C74 C75 1.361(3) . ?
C74 H74 0.9500 . ?
C75 N2 1.348(2) . ?
C75 H75 0.9500 . ?
C76 N3 1.456(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 N3 1.445(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Si1 N1 1.7117(19) . ?
Si2 N1 1.7131(19) . ?
Si2 C66B 1.830(5) . ?
Si2 C64A 1.831(12) . ?
Si2 C65B 1.870(5) . ?
Si2 C64B 1.870(7) . ?
Si2 C65A 1.906(8) . ?
Si2 C66A 1.928(8) . ?
Fe1 N1 1.9827(18) . ?
Fe1 N2 2.1558(18) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?

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
C5 C1 C2 106.0(2) . . ?
C5 C1 C11 121.1(2) . . ?
C2 C1 C11 132.7(2) . . ?
C5 C1 Fe1 71.29(12) . . ?
C2 C1 Fe1 72.04(12) . . ?
C11 C1 Fe1 124.96(16) . . ?
C3 C2 C1 106.0(2) . . ?
C3 C2 C21 118.00(19) . . ?
C1 C2 C21 133.8(2) . . ?
C3 C2 Fe1 73.53(13) . . ?
C1 C2 Fe1 72.47(12) . . ?
C21 C2 Fe1 131.66(16) . . ?
C4 C3 C2 111.64(19) . . ?
C4 C3 Fe1 74.53(13) . . ?
C2 C3 Fe1 71.77(12) . . ?
C4 C3 H3 124.2 . . ?
C2 C3 H3 124.2 . . ?
Fe1 C3 H3 121.0 . . ?
C3 C4 C5 105.80(19) . . ?
C3 C4 C41 127.8(2) . . ?
C5 C4 C41 126.2(2) . . ?
C3 C4 Fe1 71.73(12) . . ?
C5 C4 Fe1 69.91(12) . . ?
C41 C4 Fe1 126.58(16) . . ?
C4 C5 C1 110.5(2) . . ?
C4 C5 Fe1 76.02(13) . . ?
C1 C5 Fe1 73.21(12) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Fe1 C5 H5 117.7 . . ?
C12 C11 C14 106.2(2) . . ?
C12 C11 C13 110.6(2) . . ?
C14 C11 C13 106.1(2) . . ?
C12 C11 C1 110.6(2) . . ?
C14 C11 C1 110.3(2) . . ?
C13 C11 C1 112.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C21 C23 105.7(2) . . ?
C24 C21 C22 108.8(2) . . ?
C23 C21 C22 105.7(2) . . ?
C24 C21 C2 118.4(2) . . ?
C23 C21 C2 110.4(2) . . ?
C22 C21 C2 107.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C41 C43 110.0(2) . . ?
C44 C41 C4 111.54(19) . . ?
C43 C41 C4 110.1(2) . . ?
C44 C41 C42 108.0(2) . . ?
C43 C41 C42 108.4(2) . . ?
C4 C41 C42 108.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C62 H62A 109.5 . . ?
Si1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si1 C63 H63A 109.5 . . ?
Si1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C71 C72 125.0(2) . . ?
N2 C71 H71 117.5 . . ?
C72 C71 H71 117.5 . . ?
C71 C72 C73 120.4(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
N3 C73 C74 122.8(2) . . ?
N3 C73 C72 122.7(2) . . ?
C74 C73 C72 114.5(2) . . ?
C75 C74 C73 120.6(2) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
N2 C75 C74 125.3(2) . . ?
N2 C75 H75 117.4 . . ?
C74 C75 H75 117.4 . . ?
N3 C76 H76A 109.5 . . ?
N3 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N3 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N3 C77 H77A 109.5 . . ?
N3 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N3 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N1 Si1 C61 112.77(11) . . ?
N1 Si1 C63 113.30(11) . . ?
C61 Si1 C63 105.47(14) . . ?
N1 Si1 C62 113.90(12) . . ?
C61 Si1 C62 104.96(13) . . ?
C63 Si1 C62 105.64(13) . . ?
N1 Si2 C66B 114.4(2) . . ?
N1 Si2 C64A 115.6(4) . . ?
C66B Si2 C64A 124.4(4) . . ?
N1 Si2 C65B 111.9(2) . . ?
C66B Si2 C65B 108.0(3) . . ?
C64A Si2 C65B 73.7(5) . . ?
N1 Si2 C64B 111.5(2) . . ?
C66B Si2 C64B 107.2(3) . . ?
C64A Si2 C64B 30.6(5) . . ?
C65B Si2 C64B 103.1(3) . . ?
N1 Si2 C65A 116.3(3) . . ?
C66B Si2 C65A 72.0(3) . . ?
C64A Si2 C65A 105.0(5) . . ?
C65B Si2 C65A 38.5(3) . . ?
C64B Si2 C65A 127.3(3) . . ?
N1 Si2 C66A 112.8(3) . . ?
C66B Si2 C66A 31.4(3) . . ?
C64A Si2 C66A 104.8(5) . . ?
C65B Si2 C66A 130.3(3) . . ?
C64B Si2 C66A 79.7(4) . . ?
C65A Si2 C66A 100.6(4) . . ?
N1 Fe1 N2 95.92(7) . . ?
N1 Fe1 C5 123.14(8) . . ?
N2 Fe1 C5 127.78(7) . . ?
N1 Fe1 C2 135.05(8) . . ?
N2 Fe1 C2 117.65(7) . . ?
C5 Fe1 C2 58.47(8) . . ?
N1 Fe1 C1 115.31(8) . . ?
N2 Fe1 C1 148.60(7) . . ?
C5 Fe1 C1 35.50(8) . . ?
C2 Fe1 C1 35.49(7) . . ?
N1 Fe1 C3 169.67(7) . . ?
N2 Fe1 C3 91.23(7) . . ?
C5 Fe1 C3 56.21(8) . . ?
C2 Fe1 C3 34.70(7) . . ?
C1 Fe1 C3 57.38(7) . . ?
N1 Fe1 C4 151.47(7) . . ?
N2 Fe1 C4 95.86(7) . . ?
C5 Fe1 C4 34.07(7) . . ?
C2 Fe1 C4 58.16(8) . . ?
C1 Fe1 C4 58.19(8) . . ?
C3 Fe1 C4 33.74(7) . . ?
Si1 N1 Si2 122.10(11) . . ?
Si1 N1 Fe1 121.51(10) . . ?
Si2 N1 Fe1 116.32(10) . . ?
C71 N2 C75 114.21(19) . . ?
C71 N2 Fe1 120.49(15) . . ?
C75 N2 Fe1 125.21(15) . . ?
C73 N3 C77 121.5(2) . . ?
C73 N3 C76 120.1(2) . . ?
C77 N3 C76 118.4(2) . . ?
Si2 C64A H64A 109.5 . . ?
Si2 C64A H64B 109.5 . . ?
Si2 C64A H64C 109.5 . . ?
Si2 C65A H65A 109.5 . . ?
Si2 C65A H65B 109.5 . . ?
Si2 C65A H65C 109.5 . . ?
Si2 C66A H66A 109.5 . . ?
Si2 C66A H66B 109.5 . . ?
Si2 C66A H66C 109.5 . . ?
Si2 C64B H64D 109.5 . . ?
Si2 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
Si2 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
Si2 C65B H65D 109.5 . . ?
Si2 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
Si2 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
Si2 C66B H66D 109.5 . . ?
Si2 C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
Si2 C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.8(2) . . . . ?
C11 C1 C2 C3 172.2(2) . . . . ?
Fe1 C1 C2 C3 -66.44(15) . . . . ?
C5 C1 C2 C21 -164.8(2) . . . . ?
C11 C1 C2 C21 10.2(4) . . . . ?
Fe1 C1 C2 C21 131.5(3) . . . . ?
C5 C1 C2 Fe1 63.68(14) . . . . ?
C11 C1 C2 Fe1 -121.4(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C21 C2 C3 C4 166.7(2) . . . . ?
Fe1 C2 C3 C4 -64.36(17) . . . . ?
C1 C2 C3 Fe1 65.71(15) . . . . ?
C21 C2 C3 Fe1 -128.9(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
Fe1 C3 C4 C5 -62.00(15) . . . . ?
C2 C3 C4 C41 -174.8(2) . . . . ?
Fe1 C3 C4 C41 122.6(2) . . . . ?
C2 C3 C4 Fe1 62.68(16) . . . . ?
C3 C4 C5 C1 -2.5(3) . . . . ?
C41 C4 C5 C1 173.0(2) . . . . ?
Fe1 C4 C5 C1 -65.72(16) . . . . ?
C3 C4 C5 Fe1 63.22(15) . . . . ?
C41 C4 C5 Fe1 -121.2(2) . . . . ?
C2 C1 C5 C4 3.3(3) . . . . ?
C11 C1 C5 C4 -172.3(2) . . . . ?
Fe1 C1 C5 C4 67.52(16) . . . . ?
C2 C1 C5 Fe1 -64.18(15) . . . . ?
C11 C1 C5 Fe1 120.2(2) . . . . ?
C5 C1 C11 C12 113.0(2) . . . . ?
C2 C1 C11 C12 -61.3(3) . . . . ?
Fe1 C1 C11 C12 -159.03(19) . . . . ?
C5 C1 C11 C14 -4.3(3) . . . . ?
C2 C1 C11 C14 -178.6(2) . . . . ?
Fe1 C1 C11 C14 83.7(3) . . . . ?
C5 C1 C11 C13 -122.7(2) . . . . ?
C2 C1 C11 C13 63.0(3) . . . . ?
Fe1 C1 C11 C13 -34.7(3) . . . . ?
C3 C2 C21 C24 163.2(2) . . . . ?
C1 C2 C21 C24 -36.5(4) . . . . ?
Fe1 C2 C21 C24 70.7(3) . . . . ?
C3 C2 C21 C23 41.2(3) . . . . ?
C1 C2 C21 C23 -158.5(3) . . . . ?
Fe1 C2 C21 C23 -51.3(3) . . . . ?
C3 C2 C21 C22 -73.5(3) . . . . ?
C1 C2 C21 C22 86.9(3) . . . . ?
Fe1 C2 C21 C22 -165.96(19) . . . . ?
C3 C4 C41 C44 -123.3(2) . . . . ?
C5 C4 C41 C44 62.2(3) . . . . ?
Fe1 C4 C41 C44 -28.6(3) . . . . ?
C3 C4 C41 C43 -0.9(3) . . . . ?
C5 C4 C41 C43 -175.4(2) . . . . ?
Fe1 C4 C41 C43 93.8(2) . . . . ?
C3 C4 C41 C42 117.7(3) . . . . ?
C5 C4 C41 C42 -56.8(3) . . . . ?
Fe1 C4 C41 C42 -147.58(19) . . . . ?
N2 C71 C72 C73 -0.5(4) . . . . ?
C71 C72 C73 N3 -179.5(2) . . . . ?
C71 C72 C73 C74 0.8(3) . . . . ?
N3 C73 C74 C75 179.4(2) . . . . ?
C72 C73 C74 C75 -0.9(3) . . . . ?
C73 C74 C75 N2 0.8(4) . . . . ?
C4 C5 Fe1 N1 155.16(12) . . . . ?
C1 C5 Fe1 N1 -87.93(15) . . . . ?
C4 C5 Fe1 N2 23.71(16) . . . . ?
C1 C5 Fe1 N2 140.61(12) . . . . ?
C4 C5 Fe1 C2 -78.61(14) . . . . ?
C1 C5 Fe1 C2 38.30(13) . . . . ?
C4 C5 Fe1 C1 -116.9(2) . . . . ?
C4 C5 Fe1 C3 -37.20(12) . . . . ?
C1 C5 Fe1 C3 79.70(14) . . . . ?
C1 C5 Fe1 C4 116.9(2) . . . . ?
C3 C2 Fe1 N1 -178.03(12) . . . . ?
C1 C2 Fe1 N1 68.75(17) . . . . ?
C21 C2 Fe1 N1 -64.9(2) . . . . ?
C3 C2 Fe1 N2 -44.43(15) . . . . ?
C1 C2 Fe1 N2 -157.65(14) . . . . ?
C21 C2 Fe1 N2 68.7(2) . . . . ?
C3 C2 Fe1 C5 74.92(14) . . . . ?
C1 C2 Fe1 C5 -38.31(13) . . . . ?
C21 C2 Fe1 C5 -172.0(3) . . . . ?
C3 C2 Fe1 C1 113.23(19) . . . . ?
C21 C2 Fe1 C1 -133.7(3) . . . . ?
C1 C2 Fe1 C3 -113.2(2) . . . . ?
C21 C2 Fe1 C3 113.1(3) . . . . ?
C3 C2 Fe1 C4 34.64(12) . . . . ?
C1 C2 Fe1 C4 -78.58(14) . . . . ?
C21 C2 Fe1 C4 147.7(2) . . . . ?
C5 C1 Fe1 N1 112.23(14) . . . . ?
C2 C1 Fe1 N1 -133.25(13) . . . . ?
C11 C1 Fe1 N1 -3.2(2) . . . . ?
C5 C1 Fe1 N2 -74.2(2) . . . . ?
C2 C1 Fe1 N2 40.3(2) . . . . ?
C11 C1 Fe1 N2 170.35(17) . . . . ?
C2 C1 Fe1 C5 114.52(19) . . . . ?
C11 C1 Fe1 C5 -115.4(3) . . . . ?
C5 C1 Fe1 C2 -114.52(19) . . . . ?
C11 C1 Fe1 C2 130.1(3) . . . . ?
C5 C1 Fe1 C3 -76.12(14) . . . . ?
C2 C1 Fe1 C3 38.40(13) . . . . ?
C11 C1 Fe1 C3 168.5(2) . . . . ?
C5 C1 Fe1 C4 -36.01(13) . . . . ?
C2 C1 Fe1 C4 78.51(14) . . . . ?
C11 C1 Fe1 C4 -151.4(2) . . . . ?
C4 C3 Fe1 N1 127.4(4) . . . . ?
C2 C3 Fe1 N1 7.8(5) . . . . ?
C4 C3 Fe1 N2 -98.73(13) . . . . ?
C2 C3 Fe1 N2 141.67(13) . . . . ?
C4 C3 Fe1 C5 37.58(12) . . . . ?
C2 C3 Fe1 C5 -82.02(14) . . . . ?
C4 C3 Fe1 C2 119.60(19) . . . . ?
C4 C3 Fe1 C1 80.30(14) . . . . ?
C2 C3 Fe1 C1 -39.31(13) . . . . ?
C2 C3 Fe1 C4 -119.60(19) . . . . ?
C3 C4 Fe1 N1 -162.64(15) . . . . ?
C5 C4 Fe1 N1 -47.4(2) . . . . ?
C41 C4 Fe1 N1 73.4(2) . . . . ?
C3 C4 Fe1 N2 83.41(13) . . . . ?
C5 C4 Fe1 N2 -161.37(13) . . . . ?
C41 C4 Fe1 N2 -40.58(19) . . . . ?
C3 C4 Fe1 C5 -115.23(19) . . . . ?
C41 C4 Fe1 C5 120.8(2) . . . . ?
C3 C4 Fe1 C2 -35.63(12) . . . . ?
C5 C4 Fe1 C2 79.59(14) . . . . ?
C41 C4 Fe1 C2 -159.6(2) . . . . ?
C3 C4 Fe1 C1 -77.68(14) . . . . ?
C5 C4 Fe1 C1 37.55(13) . . . . ?
C41 C4 Fe1 C1 158.3(2) . . . . ?
C5 C4 Fe1 C3 115.23(19) . . . . ?
C41 C4 Fe1 C3 -124.0(2) . . . . ?
C61 Si1 N1 Si2 168.06(14) . . . . ?
C63 Si1 N1 Si2 -72.23(17) . . . . ?
C62 Si1 N1 Si2 48.57(17) . . . . ?
C61 Si1 N1 Fe1 -8.85(17) . . . . ?
C63 Si1 N1 Fe1 110.86(15) . . . . ?
C62 Si1 N1 Fe1 -128.34(14) . . . . ?
C66B Si2 N1 Si1 52.3(4) . . . . ?
C64A Si2 N1 Si1 -152.7(6) . . . . ?
C65B Si2 N1 Si1 -71.0(3) . . . . ?
C64B Si2 N1 Si1 174.2(3) . . . . ?
C65A Si2 N1 Si1 -28.9(5) . . . . ?
C66A Si2 N1 Si1 86.6(5) . . . . ?
C66B Si2 N1 Fe1 -130.6(3) . . . . ?
C64A Si2 N1 Fe1 24.3(6) . . . . ?
C65B Si2 N1 Fe1 106.1(3) . . . . ?
C64B Si2 N1 Fe1 -8.8(3) . . . . ?
C65A Si2 N1 Fe1 148.2(5) . . . . ?
C66A Si2 N1 Fe1 -96.3(5) . . . . ?
N2 Fe1 N1 Si1 104.92(12) . . . . ?
C5 Fe1 N1 Si1 -38.53(15) . . . . ?
C2 Fe1 N1 Si1 -115.24(13) . . . . ?
C1 Fe1 N1 Si1 -78.47(14) . . . . ?
C3 Fe1 N1 Si1 -121.5(4) . . . . ?
C4 Fe1 N1 Si1 -9.0(2) . . . . ?
N2 Fe1 N1 Si2 -72.16(11) . . . . ?
C5 Fe1 N1 Si2 144.39(10) . . . . ?
C2 Fe1 N1 Si2 67.68(15) . . . . ?
C1 Fe1 N1 Si2 104.45(12) . . . . ?
C3 Fe1 N1 Si2 61.4(5) . . . . ?
C4 Fe1 N1 Si2 173.90(12) . . . . ?
C72 C71 N2 C75 0.3(3) . . . . ?
C72 C71 N2 Fe1 176.94(18) . . . . ?
C74 C75 N2 C71 -0.4(4) . . . . ?
C74 C75 N2 Fe1 -176.92(18) . . . . ?
N1 Fe1 N2 C71 -40.25(17) . . . . ?
C5 Fe1 N2 C71 100.63(17) . . . . ?
C2 Fe1 N2 C71 170.70(16) . . . . ?
C1 Fe1 N2 C71 145.64(18) . . . . ?
C3 Fe1 N2 C71 147.21(17) . . . . ?
C4 Fe1 N2 C71 113.72(17) . . . . ?
N1 Fe1 N2 C75 136.03(19) . . . . ?
C5 Fe1 N2 C75 -83.1(2) . . . . ?
C2 Fe1 N2 C75 -13.0(2) . . . . ?
C1 Fe1 N2 C75 -38.1(3) . . . . ?
C3 Fe1 N2 C75 -36.50(19) . . . . ?
C4 Fe1 N2 C75 -70.00(19) . . . . ?
C74 C73 N3 C77 179.7(2) . . . . ?
C72 C73 N3 C77 0.0(3) . . . . ?
C74 C73 N3 C76 0.8(3) . . . . ?
C72 C73 N3 C76 -178.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.045
_iucr_refine_instructions        
;
TITL c07232a in Pna2(1)
CELL 0.71073 20.6031 11.4977 14.2483 90.000 90.000 90.000
ZERR 4.00 0.0004 0.0003 0.0003 0.000 0.000 0.000
LATT -1
SYMM -X,-Y,1/2+Z
SYMM 1/2-X,1/2+Y,1/2+Z
SYMM 1/2+X,1/2-Y,+Z
SFAC C H N SI FE
UNIT 120 228 12 8 4
TWIN
MPLA 5 C1 C2 C3 C4 C5 C11 C21 C41
MPLA 6 N2 C71 C72 C73 C74 C75
MPLA 3 N3 C76 C77
FMAP 2
PLAN 25
SIZE 0.05 0.25 0.25
BOND
BOND $H
CONF
ACTA
L.S. 30
TEMP -173.00
WGHT 0.019000
BASF 0.39641
FVAR 0.14059 0.39799
C1 1 -0.600132 0.489112 -0.262213 11.00000 0.02601 0.01734 =
0.02189 0.00088 -0.00806 -0.00248
C2 1 -0.661340 0.448645 -0.225067 11.00000 0.02643 0.01539 =
0.02134 -0.00117 0.00208 0.00454
C3 1 -0.695102 0.398806 -0.301950 11.00000 0.02114 0.01749 =
0.01825 -0.00396 0.00009 -0.00271
AFIX 43
H3 2 -0.737450 0.366499 -0.297935 11.00000 -1.20000
AFIX 0
C4 1 -0.658358 0.403108 -0.384350 11.00000 0.02282 0.01931 =
0.01489 -0.00249 -0.00195 0.00106
C5 1 -0.599481 0.455614 -0.359537 11.00000 0.02237 0.01855 =
0.02616 0.00114 0.00286 0.00092
AFIX 43
H5 2 -0.564057 0.467467 -0.401132 11.00000 -1.20000
AFIX 0
C11 1 -0.544592 0.562488 -0.219711 11.00000 0.03387 0.02703 =
0.04165 -0.00823 -0.01011 -0.00491
C12 1 -0.569098 0.683119 -0.192030 11.00000 0.05047 0.02650 =
0.05404 -0.00468 -0.01975 -0.00339
AFIX 137
H12A 2 -0.533743 0.727189 -0.162833 11.00000 -1.50000
H12B 2 -0.605011 0.675254 -0.147379 11.00000 -1.50000
H12C 2 -0.584259 0.724292 -0.248121 11.00000 -1.50000
AFIX 0
C13 1 -0.511891 0.502548 -0.135849 11.00000 0.05141 0.02902 =
0.06953 -0.00995 -0.03561 -0.00167
AFIX 137
H13A 2 -0.475543 0.550269 -0.113819 11.00000 -1.50000
H13B 2 -0.495753 0.426027 -0.155166 11.00000 -1.50000
H13C 2 -0.543502 0.493085 -0.085025 11.00000 -1.50000
AFIX 0
C14 1 -0.491011 0.582069 -0.292698 11.00000 0.03368 0.04997 =
0.07740 -0.00638 -0.00462 -0.02123
AFIX 137
H14A 2 -0.509468 0.620023 -0.348199 11.00000 -1.50000
H14B 2 -0.472220 0.507037 -0.310763 11.00000 -1.50000
H14C 2 -0.457099 0.631664 -0.265781 11.00000 -1.50000
AFIX 0
C21 1 -0.700173 0.475533 -0.134803 11.00000 0.04820 0.02843 =
0.01757 -0.00619 0.00424 0.00420
C22 1 -0.742596 0.583043 -0.155477 11.00000 0.06015 0.04197 =
0.03612 -0.01132 0.01937 0.01272
AFIX 137
H22A 2 -0.767937 0.602907 -0.099522 11.00000 -1.50000
H22B 2 -0.772096 0.565723 -0.207590 11.00000 -1.50000
H22C 2 -0.714711 0.648810 -0.172456 11.00000 -1.50000
AFIX 0
C23 1 -0.747932 0.376270 -0.113195 11.00000 0.05884 0.04045 =
0.03004 0.00106 0.02320 0.00149
AFIX 137
H23A 2 -0.723667 0.304420 -0.101447 11.00000 -1.50000
H23B 2 -0.777010 0.364967 -0.166857 11.00000 -1.50000
H23C 2 -0.773550 0.396174 -0.057513 11.00000 -1.50000
AFIX 0
C24 1 -0.662792 0.496373 -0.044234 11.00000 0.08291 0.05831 =
0.02064 -0.00583 0.00338 0.00011
AFIX 137
H24A 2 -0.636518 0.427682 -0.029579 11.00000 -1.50000
H24B 2 -0.693426 0.510813 0.007076 11.00000 -1.50000
H24C 2 -0.634360 0.564045 -0.051875 11.00000 -1.50000
AFIX 0
C41 1 -0.679198 0.367583 -0.483402 11.00000 0.03543 0.02727 =
0.02041 -0.00464 -0.00455 0.00372
C42 1 -0.676517 0.475541 -0.547395 11.00000 0.08890 0.03705 =
0.01399 -0.00377 -0.00985 0.01310
AFIX 137
H42A 2 -0.708575 0.532730 -0.526130 11.00000 -1.50000
H42B 2 -0.686245 0.452656 -0.612139 11.00000 -1.50000
H42C 2 -0.633027 0.509886 -0.544607 11.00000 -1.50000
AFIX 0
C43 1 -0.748756 0.322317 -0.482124 11.00000 0.03577 0.06911 =
0.03311 -0.02424 -0.01256 0.00366
AFIX 137
H43A 2 -0.762392 0.303581 -0.546259 11.00000 -1.50000
H43B 2 -0.777509 0.382083 -0.456123 11.00000 -1.50000
H43C 2 -0.751072 0.252195 -0.443168 11.00000 -1.50000
AFIX 0
C44 1 -0.634030 0.275777 -0.524410 11.00000 0.04338 0.02615 =
0.01689 -0.00367 -0.00174 -0.00046
AFIX 137
H44A 2 -0.589704 0.306535 -0.526950 11.00000 -1.50000
H44B 2 -0.648421 0.255588 -0.587910 11.00000 -1.50000
H44C 2 -0.634913 0.206162 -0.484745 11.00000 -1.50000
AFIX 0
C61 1 -0.465981 0.249948 -0.415518 11.00000 0.03867 0.04632 =
0.05388 0.00371 0.01874 0.00869
AFIX 137
H61A 2 -0.500261 0.203477 -0.444969 11.00000 -1.50000
H61B 2 -0.425707 0.241684 -0.451500 11.00000 -1.50000
H61C 2 -0.479017 0.331909 -0.414461 11.00000 -1.50000
AFIX 0
C62 1 -0.418525 0.047191 -0.306058 11.00000 0.03766 0.04649 =
0.08372 -0.00096 0.00826 0.01317
AFIX 137
H62A 2 -0.402920 0.019662 -0.245000 11.00000 -1.50000
H62B 2 -0.382414 0.048452 -0.350813 11.00000 -1.50000
H62C 2 -0.452501 -0.005181 -0.329103 11.00000 -1.50000
AFIX 0
C63 1 -0.384308 0.289168 -0.246149 11.00000 0.02414 0.06241 =
0.09229 -0.01426 0.00177 -0.00671
AFIX 137
H63A 2 -0.398049 0.370668 -0.242898 11.00000 -1.50000
H63B 2 -0.346647 0.282396 -0.287806 11.00000 -1.50000
H63C 2 -0.372566 0.261956 -0.183218 11.00000 -1.50000
AFIX 0
C71 1 -0.624036 0.033548 -0.340075 11.00000 0.01932 0.02411 =
0.02502 -0.00133 -0.00222 0.00294
AFIX 43
H71 2 -0.579659 0.042418 -0.356703 11.00000 -1.20000
AFIX 0
C72 1 -0.652387 -0.071411 -0.357633 11.00000 0.02857 0.02301 =
0.02104 -0.00161 -0.00076 0.00664
AFIX 43
H72 2 -0.627788 -0.131854 -0.385939 11.00000 -1.20000
AFIX 0
C73 1 -0.718163 -0.090866 -0.333981 11.00000 0.02818 0.01985 =
0.01490 0.00291 -0.00459 0.00209
C74 1 -0.749580 0.005417 -0.293669 11.00000 0.02165 0.02242 =
0.01876 0.00122 0.00016 0.00177
AFIX 43
H74 2 -0.794046 -0.000150 -0.276606 11.00000 -1.20000
AFIX 0
C75 1 -0.716839 0.106606 -0.278857 11.00000 0.02245 0.02089 =
0.02033 -0.00543 0.00010 0.00398
AFIX 43
H75 2 -0.740070 0.168842 -0.250665 11.00000 -1.20000
AFIX 0
C76 1 -0.816522 -0.207230 -0.324901 11.00000 0.03890 0.02880 =
0.03365 0.00292 -0.00569 -0.00935
AFIX 137
H76A 2 -0.821942 -0.197976 -0.256978 11.00000 -1.50000
H76B 2 -0.831211 -0.284886 -0.343679 11.00000 -1.50000
H76C 2 -0.842309 -0.148220 -0.357655 11.00000 -1.50000
AFIX 0
C77 1 -0.714743 -0.290513 -0.391308 11.00000 0.04870 0.02071 =
0.03579 -0.00667 0.00079 -0.00212
AFIX 137
H77A 2 -0.697458 -0.267361 -0.452603 11.00000 -1.50000
H77B 2 -0.745045 -0.355439 -0.399417 11.00000 -1.50000
H77C 2 -0.678951 -0.314695 -0.350426 11.00000 -1.50000
AFIX 0
SI1 4 -0.452590 0.198182 -0.293110 11.00000 0.02154 0.03078 =
0.04440 -0.00402 -0.00019 0.00127
SI2 4 -0.526385 0.139089 -0.118235 11.00000 0.03828 0.03005 =
0.03009 0.00116 -0.00783 0.00633
FE1 5 -0.601090 0.283083 -0.271483 11.00000 0.02053 0.01965 =
0.01955 -0.00181 -0.00205 0.00067
N1 3 -0.521330 0.204906 -0.225853 11.00000 0.02064 0.02598 =
0.02609 -0.00215 -0.00461 -0.00010
N2 3 -0.654113 0.125628 -0.300965 11.00000 0.02063 0.02058 =
0.02028 0.00006 -0.00256 0.00286
N3 3 -0.748318 -0.193271 -0.349259 11.00000 0.03333 0.01875 =
0.03131 -0.00285 0.00228 -0.00562
PART 1
C64A 1 -0.608050 0.096006 -0.081318 21.00000 0.06304 0.15331 =
0.05054 0.05067 0.00208 -0.00766
AFIX 137
H64A 2 -0.636382 0.164464 -0.080523 21.00000 -1.50000
H64B 2 -0.606105 0.062093 -0.018279 21.00000 -1.50000
H64C 2 -0.625371 0.038402 -0.125394 21.00000 -1.50000
AFIX 0
C65A 1 -0.474335 0.003799 -0.100814 21.00000 0.10897 0.03853 =
0.03425 0.00257 -0.00167 0.00916
AFIX 137
H65A 2 -0.481411 -0.050089 -0.153111 21.00000 -1.50000
H65B 2 -0.486374 -0.034200 -0.041759 21.00000 -1.50000
H65C 2 -0.428453 0.026110 -0.098611 21.00000 -1.50000
AFIX 0
C66A 1 -0.494588 0.236099 -0.017901 21.00000 0.10657 0.04290 =
0.04125 -0.00127 -0.02039 0.00998
AFIX 137
H66A 2 -0.452540 0.269265 -0.035725 21.00000 -1.50000
H66B 2 -0.489469 0.189288 0.039099 21.00000 -1.50000
H66C 2 -0.525591 0.299057 -0.006076 21.00000 -1.50000
AFIX 0
PART 2
C64B 1 -0.604367 0.175445 -0.057771 -21.00000 0.06797 0.06624 =
0.02774 0.02448 0.01173 0.02497
AFIX 137
H64D 2 -0.609719 0.260095 -0.055570 -21.00000 -1.50000
H64E 2 -0.603572 0.144441 0.006287 -21.00000 -1.50000
H64F 2 -0.640670 0.140848 -0.092349 -21.00000 -1.50000
AFIX 0
C65B 1 -0.529732 -0.022937 -0.128383 -21.00000 0.11392 0.02994 =
0.04722 0.00297 0.00763 0.00242
AFIX 137
H65D 2 -0.565453 -0.045068 -0.170141 -21.00000 -1.50000
H65E 2 -0.536839 -0.056967 -0.066165 -21.00000 -1.50000
H65F 2 -0.488658 -0.051699 -0.154161 -21.00000 -1.50000
AFIX 0
C66B 1 -0.460434 0.176390 -0.037588 -21.00000 0.06265 0.09169 =
0.05224 0.00109 -0.02890 0.00157
AFIX 137
H66D 2 -0.419411 0.145538 -0.061920 -21.00000 -1.50000
H66E 2 -0.469238 0.142453 0.024208 -21.00000 -1.50000
H66F 2 -0.457346 0.261150 -0.031875 -21.00000 -1.50000
HKLF 4
;

# Attachment '- c08386.cif'

data_c08386
_database_code_depnum_ccdc_archive 'CCDC 872120'
#TrackingRef '- c08386.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H90 Fe3 O3'
_chemical_formula_sum            'C51 H90 Fe3 O3'
_chemical_formula_weight         918.78

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   10.3786(2)
_cell_length_b                   23.9595(5)
_cell_length_c                   21.2188(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4170(10)
_cell_angle_gamma                90.00
_cell_volume                     5271.70(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5291
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.01

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34016
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         26.38
_reflns_number_total             10522
_reflns_number_gt                6802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. O3 is disordered and it was
refined isotropically in two positions (O3A and O3B). The O-H protons were
not unambiguously assigned in the Fourier map and therefore not included
in the refinement. Their presence was verified by other spectroscopic
methods (IR and NMR spectroscopy).
;

_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^)+(0.0478P)^2^+0.9906P] 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         10522
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.33917(4) 0.618101(19) 0.34351(2) 0.01790(12) Uani 1 1 d . . .
Fe2 Fe 0.32320(4) 0.493897(19) 0.24894(2) 0.01936(13) Uani 1 1 d . . .
Fe3 Fe 0.22807(4) 0.622690(19) 0.17976(2) 0.02043(13) Uani 1 1 d . . .
O1 O 0.3714(2) 0.53953(10) 0.32291(11) 0.0345(6) Uani 1 1 d . A .
C1 C 0.2526(3) 0.68206(13) 0.41550(15) 0.0165(7) Uani 1 1 d . A .
C2 C 0.2645(3) 0.62834(13) 0.44493(15) 0.0189(7) Uani 1 1 d . A .
C3 C 0.3991(3) 0.61497(13) 0.44745(15) 0.0186(7) Uani 1 1 d . A .
H3 H 0.4350 0.5819 0.4655 0.022 Uiso 1 1 calc R . .
C4 C 0.4710(3) 0.65724(13) 0.41970(15) 0.0174(7) Uani 1 1 d . A .
C5 C 0.3798(3) 0.69861(13) 0.40075(15) 0.0183(7) Uani 1 1 d . A .
H5 H 0.4006 0.7328 0.3809 0.022 Uiso 1 1 calc R . .
C6 C 0.2803(3) 0.64892(13) 0.07761(15) 0.0176(7) Uani 1 1 d . A .
C7 C 0.2761(3) 0.69949(13) 0.11476(15) 0.0176(7) Uani 1 1 d . A .
C8 C 0.1477(3) 0.70390(13) 0.13534(15) 0.0185(7) Uani 1 1 d . A .
H8 H 0.1173 0.7336 0.1604 0.022 Uiso 1 1 calc R . .
C9 C 0.0712(3) 0.65841(13) 0.11357(15) 0.0197(8) Uani 1 1 d . A .
C10 C 0.1533(3) 0.62552(13) 0.07763(15) 0.0194(7) Uani 1 1 d . A .
H10 H 0.1279 0.5922 0.0562 0.023 Uiso 1 1 calc R . .
C11 C 0.2997(3) 0.41108(13) 0.19527(15) 0.0191(8) Uani 1 1 d . A .
C12 C 0.2963(3) 0.40001(13) 0.26219(16) 0.0186(7) Uani 1 1 d . A .
C13 C 0.4219(3) 0.41333(13) 0.28855(16) 0.0187(7) Uani 1 1 d . A .
H13 H 0.4480 0.4093 0.3318 0.022 Uiso 1 1 calc R . .
C14 C 0.5013(3) 0.43333(13) 0.24103(16) 0.0190(7) Uani 1 1 d . A .
C15 C 0.4257(3) 0.43196(13) 0.18428(16) 0.0200(8) Uani 1 1 d . A .
H15 H 0.4545 0.4433 0.1443 0.024 Uiso 1 1 calc R . .
C101 C 0.1379(3) 0.72224(13) 0.40299(16) 0.0203(8) Uani 1 1 d . . .
C102 C 0.1042(3) 0.75201(15) 0.46445(17) 0.0323(9) Uani 1 1 d . A .
H10A H 0.0335 0.7784 0.4557 0.048 Uiso 1 1 calc R . .
H10B H 0.1800 0.7723 0.4814 0.048 Uiso 1 1 calc R . .
H10C H 0.0776 0.7243 0.4953 0.048 Uiso 1 1 calc R . .
C103 C 0.1738(3) 0.76859(15) 0.35715(18) 0.0367(10) Uani 1 1 d . A .
H10D H 0.2006 0.7519 0.3176 0.055 Uiso 1 1 calc R . .
H10E H 0.2450 0.7907 0.3759 0.055 Uiso 1 1 calc R . .
H10F H 0.0990 0.7928 0.3486 0.055 Uiso 1 1 calc R . .
C104 C 0.0175(3) 0.69384(16) 0.37358(18) 0.0343(10) Uani 1 1 d . A .
H10G H -0.0161 0.6670 0.4036 0.051 Uiso 1 1 calc R . .
H10H H 0.0401 0.6743 0.3350 0.051 Uiso 1 1 calc R . .
H10I H -0.0483 0.7221 0.3633 0.051 Uiso 1 1 calc R . .
C201 C 0.1661(3) 0.58640(14) 0.47128(17) 0.0258(8) Uani 1 1 d . . .
C202 C 0.0734(3) 0.61341(16) 0.51682(18) 0.0406(10) Uani 1 1 d . A .
H20A H 0.0206 0.6414 0.4942 0.061 Uiso 1 1 calc R . .
H20B H 0.1232 0.6314 0.5515 0.061 Uiso 1 1 calc R . .
H20C H 0.0174 0.5847 0.5339 0.061 Uiso 1 1 calc R . .
C203 C 0.0860(3) 0.55727(16) 0.41706(18) 0.0380(10) Uani 1 1 d . A .
H20D H 0.0249 0.5311 0.4350 0.057 Uiso 1 1 calc R . .
H20E H 0.1441 0.5369 0.3900 0.057 Uiso 1 1 calc R . .
H20F H 0.0385 0.5855 0.3920 0.057 Uiso 1 1 calc R . .
C204 C 0.2375(4) 0.53966(16) 0.5080(2) 0.0478(12) Uani 1 1 d . A .
H20G H 0.2926 0.5560 0.5418 0.072 Uiso 1 1 calc R . .
H20H H 0.2907 0.5186 0.4793 0.072 Uiso 1 1 calc R . .
H20I H 0.1745 0.5146 0.5264 0.072 Uiso 1 1 calc R . .
C401 C 0.6167(3) 0.66112(14) 0.41340(16) 0.0216(8) Uani 1 1 d . . .
C402 C 0.6727(3) 0.70360(14) 0.46112(16) 0.0252(8) Uani 1 1 d . A .
H40A H 0.6365 0.7406 0.4516 0.038 Uiso 1 1 calc R . .
H40B H 0.7667 0.7049 0.4585 0.038 Uiso 1 1 calc R . .
H40C H 0.6506 0.6925 0.5038 0.038 Uiso 1 1 calc R . .
C403 C 0.6790(3) 0.60400(15) 0.4277(2) 0.0426(11) Uani 1 1 d . A .
H40D H 0.6610 0.5927 0.4708 0.064 Uiso 1 1 calc R . .
H40E H 0.7725 0.6067 0.4234 0.064 Uiso 1 1 calc R . .
H40F H 0.6433 0.5762 0.3979 0.064 Uiso 1 1 calc R . .
C404 C 0.6480(3) 0.67951(17) 0.34686(17) 0.0386(10) Uani 1 1 d . A .
H40G H 0.6129 0.6523 0.3162 0.058 Uiso 1 1 calc R . .
H40H H 0.7417 0.6819 0.3436 0.058 Uiso 1 1 calc R . .
H40I H 0.6094 0.7162 0.3381 0.058 Uiso 1 1 calc R . .
C601 C 0.3862(3) 0.62052(14) 0.03990(16) 0.0234(8) Uani 1 1 d . . .
C602 C 0.4805(3) 0.58655(15) 0.08320(18) 0.0356(10) Uani 1 1 d . A .
H60A H 0.4329 0.5574 0.1047 0.053 Uiso 1 1 calc R . .
H60B H 0.5221 0.6114 0.1146 0.053 Uiso 1 1 calc R . .
H60C H 0.5464 0.5693 0.0578 0.053 Uiso 1 1 calc R . .
C603 C 0.3251(3) 0.57874(15) -0.00785(17) 0.0345(10) Uani 1 1 d . A .
H60D H 0.2834 0.5486 0.0149 0.052 Uiso 1 1 calc R . .
H60E H 0.3923 0.5631 -0.0337 0.052 Uiso 1 1 calc R . .
H60F H 0.2607 0.5980 -0.0351 0.052 Uiso 1 1 calc R . .
C604 C 0.4625(3) 0.66206(15) 0.00059(17) 0.0327(9) Uani 1 1 d . A .
H60G H 0.5233 0.6416 -0.0249 0.049 Uiso 1 1 calc R . .
H60H H 0.5100 0.6879 0.0289 0.049 Uiso 1 1 calc R . .
H60I H 0.4026 0.6832 -0.0272 0.049 Uiso 1 1 calc R . .
C701 C 0.3765(3) 0.74518(14) 0.13165(16) 0.0234(8) Uani 1 1 d . . .
C702 C 0.3902(3) 0.78503(14) 0.07547(17) 0.0304(9) Uani 1 1 d . A .
H70A H 0.4235 0.7644 0.0398 0.046 Uiso 1 1 calc R . .
H70B H 0.4500 0.8152 0.0875 0.046 Uiso 1 1 calc R . .
H70C H 0.3057 0.8009 0.0633 0.046 Uiso 1 1 calc R . .
C703 C 0.3325(3) 0.78155(15) 0.18617(18) 0.0359(10) Uani 1 1 d . A .
H70D H 0.2524 0.8008 0.1733 0.054 Uiso 1 1 calc R . .
H70E H 0.3994 0.8091 0.1972 0.054 Uiso 1 1 calc R . .
H70F H 0.3176 0.7579 0.2229 0.054 Uiso 1 1 calc R . .
C704 C 0.5087(3) 0.72143(16) 0.15295(18) 0.0361(10) Uani 1 1 d . A .
H70G H 0.4987 0.6966 0.1891 0.054 Uiso 1 1 calc R . .
H70H H 0.5669 0.7521 0.1652 0.054 Uiso 1 1 calc R . .
H70I H 0.5447 0.7005 0.1182 0.054 Uiso 1 1 calc R . .
C901 C -0.0722(3) 0.65029(15) 0.12185(16) 0.0257(8) Uani 1 1 d . . .
C902 C -0.1464(3) 0.69195(18) 0.07905(18) 0.0442(11) Uani 1 1 d . A .
H90A H -0.1214 0.7301 0.0909 0.066 Uiso 1 1 calc R . .
H90B H -0.2392 0.6872 0.0838 0.066 Uiso 1 1 calc R . .
H90C H -0.1259 0.6852 0.0350 0.066 Uiso 1 1 calc R . .
C903 C -0.1126(3) 0.59081(16) 0.10359(19) 0.0389(10) Uani 1 1 d . A .
H90D H -0.0927 0.5839 0.0595 0.058 Uiso 1 1 calc R . .
H90E H -0.2054 0.5864 0.1086 0.058 Uiso 1 1 calc R . .
H90F H -0.0654 0.5641 0.1309 0.058 Uiso 1 1 calc R . .
C904 C -0.1070(3) 0.66018(16) 0.19035(17) 0.0334(9) Uani 1 1 d . A .
H90G H -0.0633 0.6324 0.2176 0.050 Uiso 1 1 calc R . .
H90H H -0.2005 0.6568 0.1939 0.050 Uiso 1 1 calc R . .
H90I H -0.0794 0.6977 0.2034 0.050 Uiso 1 1 calc R . .
C111 C 0.2083(3) 0.39789(14) 0.13839(16) 0.0225(8) Uani 1 1 d . . .
C112 C 0.2315(3) 0.33730(15) 0.11835(18) 0.0352(10) Uani 1 1 d . A .
H11A H 0.3224 0.3324 0.1088 0.053 Uiso 1 1 calc R . .
H11B H 0.1771 0.3287 0.0807 0.053 Uiso 1 1 calc R . .
H11C H 0.2099 0.3121 0.1527 0.053 Uiso 1 1 calc R . .
C113 C 0.2388(3) 0.43604(16) 0.08232(16) 0.0351(10) Uani 1 1 d . A .
H11D H 0.2317 0.4752 0.0951 0.053 Uiso 1 1 calc R . .
H11E H 0.1775 0.4285 0.0470 0.053 Uiso 1 1 calc R . .
H11F H 0.3267 0.4286 0.0693 0.053 Uiso 1 1 calc R . .
C114 C 0.0632(3) 0.40635(15) 0.14809(17) 0.0295(9) Uani 1 1 d . A .
H11G H 0.0352 0.3809 0.1809 0.044 Uiso 1 1 calc R . .
H11H H 0.0144 0.3986 0.1085 0.044 Uiso 1 1 calc R . .
H11I H 0.0478 0.4450 0.1610 0.044 Uiso 1 1 calc R . .
C121 C 0.1898(3) 0.37631(14) 0.30429(16) 0.0216(8) Uani 1 1 d . . .
C122 C 0.1443(3) 0.31859(14) 0.28121(18) 0.0323(9) Uani 1 1 d . A .
H12A H 0.0998 0.3222 0.2398 0.048 Uiso 1 1 calc R . .
H12B H 0.0851 0.3028 0.3112 0.048 Uiso 1 1 calc R . .
H12C H 0.2190 0.2939 0.2779 0.048 Uiso 1 1 calc R . .
C123 C 0.2439(3) 0.36867(15) 0.37227(17) 0.0318(9) Uani 1 1 d . A .
H12D H 0.1773 0.3525 0.3981 0.048 Uiso 1 1 calc R . .
H12E H 0.2704 0.4050 0.3897 0.048 Uiso 1 1 calc R . .
H12F H 0.3186 0.3436 0.3724 0.048 Uiso 1 1 calc R . .
C124 C 0.0751(3) 0.41643(14) 0.30902(17) 0.0279(9) Uani 1 1 d . A .
H12G H 0.0396 0.4250 0.2666 0.042 Uiso 1 1 calc R . .
H12H H 0.1043 0.4510 0.3298 0.042 Uiso 1 1 calc R . .
H12I H 0.0085 0.3989 0.3337 0.042 Uiso 1 1 calc R . .
C141 C 0.6421(3) 0.45149(14) 0.24757(16) 0.0220(8) Uani 1 1 d . . .
C142 C 0.7235(3) 0.41117(16) 0.21011(18) 0.0341(10) Uani 1 1 d . A .
H14A H 0.7117 0.3731 0.2257 0.051 Uiso 1 1 calc R . .
H14B H 0.8147 0.4216 0.2153 0.051 Uiso 1 1 calc R . .
H14C H 0.6964 0.4130 0.1654 0.051 Uiso 1 1 calc R . .
C143 C 0.6904(3) 0.45074(15) 0.31681(17) 0.0289(9) Uani 1 1 d . A .
H14D H 0.6397 0.4771 0.3410 0.043 Uiso 1 1 calc R . .
H14E H 0.7815 0.4616 0.3197 0.043 Uiso 1 1 calc R . .
H14F H 0.6808 0.4131 0.3340 0.043 Uiso 1 1 calc R . .
C144 C 0.6577(3) 0.51079(16) 0.2218(2) 0.0437(11) Uani 1 1 d . A .
H14G H 0.6291 0.5117 0.1772 0.066 Uiso 1 1 calc R . .
H14H H 0.7486 0.5218 0.2260 0.066 Uiso 1 1 calc R . .
H14I H 0.6054 0.5367 0.2457 0.066 Uiso 1 1 calc R . .
O2 O 0.2052(2) 0.54360(9) 0.20091(12) 0.0332(6) Uani 1 1 d . A .
O3A O 0.3278(9) 0.64762(19) 0.2576(2) 0.024(2) Uiso 0.525(18) 1 d P A 1
O3B O 0.2692(10) 0.6511(2) 0.2635(3) 0.026(2) Uiso 0.475(18) 1 d P A 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 0.0220(2) 0.0178(3) 0.0138(3) -0.0014(2) 0.00015(19) -0.0015(2)
Fe2 0.0230(2) 0.0158(3) 0.0189(3) -0.0013(2) -0.0029(2) 0.0021(2)
Fe3 0.0276(3) 0.0192(3) 0.0144(3) 0.0020(2) 0.0002(2) 0.0025(2)
O1 0.0421(14) 0.0258(14) 0.0342(16) -0.0137(12) -0.0151(12) 0.0091(12)
C1 0.0163(15) 0.0188(18) 0.0142(19) -0.0047(15) -0.0007(13) -0.0003(14)
C2 0.0221(16) 0.0200(19) 0.0147(19) -0.0013(15) 0.0022(14) -0.0021(14)
C3 0.0224(16) 0.0171(18) 0.0157(19) 0.0014(15) -0.0052(14) 0.0030(14)
C4 0.0173(16) 0.0208(19) 0.0140(19) -0.0035(15) -0.0011(13) 0.0010(14)
C5 0.0191(16) 0.0197(19) 0.0162(19) -0.0001(15) 0.0010(14) -0.0027(14)
C6 0.0171(16) 0.0218(19) 0.0138(19) 0.0033(15) 0.0009(14) 0.0015(14)
C7 0.0158(16) 0.0201(18) 0.0168(19) 0.0063(15) -0.0006(13) 0.0000(14)
C8 0.0220(17) 0.0180(18) 0.0154(19) 0.0008(15) -0.0004(14) 0.0022(14)
C9 0.0202(16) 0.0225(19) 0.016(2) 0.0046(15) -0.0015(14) -0.0007(15)
C10 0.0219(16) 0.0209(19) 0.0153(19) 0.0001(15) -0.0002(14) -0.0009(15)
C11 0.0187(16) 0.0203(19) 0.018(2) -0.0022(15) 0.0020(14) 0.0000(14)
C12 0.0194(16) 0.0149(17) 0.022(2) -0.0015(15) 0.0018(14) 0.0002(14)
C13 0.0195(16) 0.0181(18) 0.018(2) -0.0006(15) -0.0009(14) 0.0038(14)
C14 0.0193(16) 0.0143(17) 0.023(2) 0.0006(15) 0.0020(14) 0.0041(14)
C15 0.0212(16) 0.0205(19) 0.019(2) -0.0020(15) 0.0045(14) 0.0003(14)
C101 0.0165(16) 0.025(2) 0.019(2) -0.0009(16) 0.0009(14) 0.0050(15)
C102 0.0273(19) 0.034(2) 0.035(2) -0.0075(19) 0.0001(17) 0.0097(17)
C103 0.0285(19) 0.038(2) 0.044(3) 0.013(2) 0.0015(18) 0.0128(18)
C104 0.0248(19) 0.043(2) 0.034(2) -0.005(2) -0.0087(17) 0.0058(17)
C201 0.0285(18) 0.024(2) 0.026(2) 0.0015(17) 0.0061(16) -0.0073(16)
C202 0.043(2) 0.045(3) 0.035(3) -0.001(2) 0.0206(19) -0.014(2)
C203 0.036(2) 0.039(2) 0.040(3) -0.001(2) 0.0087(18) -0.0175(19)
C204 0.051(3) 0.037(3) 0.056(3) 0.020(2) 0.015(2) -0.005(2)
C401 0.0136(15) 0.026(2) 0.025(2) -0.0060(16) -0.0013(14) 0.0003(14)
C402 0.0176(16) 0.030(2) 0.028(2) -0.0042(17) 0.0004(15) -0.0028(15)
C403 0.0214(19) 0.031(2) 0.075(3) -0.011(2) -0.0018(19) 0.0048(17)
C404 0.0201(18) 0.067(3) 0.029(2) -0.011(2) 0.0057(16) -0.0079(19)
C601 0.0238(17) 0.029(2) 0.018(2) 0.0041(17) 0.0042(15) 0.0057(16)
C602 0.033(2) 0.042(2) 0.032(2) 0.004(2) 0.0054(17) 0.0105(18)
C603 0.037(2) 0.039(2) 0.029(2) -0.0032(19) 0.0100(18) 0.0073(18)
C604 0.0272(19) 0.042(2) 0.030(2) 0.0039(19) 0.0123(17) 0.0025(17)
C701 0.0244(17) 0.025(2) 0.020(2) 0.0039(16) -0.0032(15) -0.0035(15)
C702 0.0315(19) 0.029(2) 0.030(2) 0.0077(18) -0.0020(17) -0.0108(17)
C703 0.044(2) 0.028(2) 0.035(3) -0.0027(19) -0.0008(19) -0.0124(18)
C704 0.0272(19) 0.045(3) 0.035(2) 0.004(2) -0.0105(17) -0.0062(18)
C901 0.0187(17) 0.041(2) 0.018(2) 0.0035(17) 0.0021(15) -0.0032(16)
C902 0.0187(18) 0.080(3) 0.034(3) 0.018(2) 0.0018(17) 0.009(2)
C903 0.0236(19) 0.054(3) 0.040(3) -0.010(2) 0.0078(17) -0.0161(18)
C904 0.0233(18) 0.047(3) 0.031(2) 0.001(2) 0.0089(16) -0.0020(17)
C111 0.0231(17) 0.027(2) 0.017(2) -0.0054(16) -0.0012(15) -0.0047(15)
C112 0.034(2) 0.042(2) 0.029(2) -0.017(2) 0.0039(17) -0.0054(18)
C113 0.0306(19) 0.055(3) 0.019(2) -0.004(2) -0.0065(16) -0.0088(19)
C114 0.0246(18) 0.034(2) 0.029(2) -0.0038(18) -0.0058(16) -0.0053(16)
C121 0.0187(16) 0.023(2) 0.023(2) 0.0044(16) 0.0006(14) 0.0011(15)
C122 0.0269(19) 0.024(2) 0.046(3) 0.0083(19) 0.0092(17) -0.0032(16)
C123 0.0262(18) 0.041(2) 0.028(2) 0.0124(19) 0.0051(16) 0.0034(17)
C124 0.0232(18) 0.033(2) 0.027(2) 0.0006(18) 0.0035(16) 0.0035(16)
C141 0.0151(16) 0.024(2) 0.026(2) 0.0056(16) -0.0020(14) -0.0016(14)
C142 0.0181(17) 0.053(3) 0.031(2) 0.003(2) 0.0020(16) 0.0057(17)
C143 0.0215(17) 0.033(2) 0.032(2) -0.0009(18) -0.0040(16) -0.0025(16)
C144 0.0256(19) 0.044(3) 0.061(3) 0.022(2) -0.0108(19) -0.0134(18)
O2 0.0403(14) 0.0213(14) 0.0367(17) 0.0060(12) -0.0137(12) -0.0014(11)

_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.
O-H hydrogen atoms were not located unambigously in the difference fourier map,
and therefore not included in refinement. The disordered O3 atom has been refined
isotropically in two positions.
;

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 O3A 1.953(5) . ?
Fe1 O1 1.964(2) . ?
Fe1 O3B 1.983(6) . ?
Fe1 C3 2.268(3) . ?
Fe1 C4 2.276(3) . ?
Fe1 C5 2.309(3) . ?
Fe1 C2 2.331(3) . ?
Fe1 C1 2.367(3) . ?
Fe2 O1 1.960(2) . ?
Fe2 O2 1.963(2) . ?
Fe2 C12 2.286(3) . ?
Fe2 C11 2.296(3) . ?
Fe2 C15 2.311(3) . ?
Fe2 C13 2.326(3) . ?
Fe2 C14 2.362(3) . ?
Fe3 O3B 1.933(5) . ?
Fe3 O2 1.964(2) . ?
Fe3 O3A 2.004(5) . ?
Fe3 C10 2.272(3) . ?
Fe3 C9 2.272(3) . ?
Fe3 C8 2.303(3) . ?
Fe3 C6 2.342(3) . ?
Fe3 C7 2.365(3) . ?
C1 C5 1.425(4) . ?
C1 C2 1.434(4) . ?
C1 C101 1.545(4) . ?
C2 C3 1.432(4) . ?
C2 C201 1.554(4) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 C401 1.527(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.432(4) . ?
C6 C7 1.447(4) . ?
C6 C601 1.545(4) . ?
C7 C8 1.423(4) . ?
C7 C701 1.543(4) . ?
C8 C9 1.414(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(4) . ?
C9 C901 1.519(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.429(4) . ?
C11 C12 1.447(4) . ?
C11 C111 1.536(4) . ?
C12 C13 1.432(4) . ?
C12 C121 1.557(4) . ?
C13 C14 1.413(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(4) . ?
C14 C141 1.526(4) . ?
C15 H15 0.9500 . ?
C101 C104 1.532(4) . ?
C101 C103 1.533(5) . ?
C101 C102 1.540(5) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C201 C202 1.535(5) . ?
C201 C204 1.537(5) . ?
C201 C203 1.556(5) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C401 C404 1.527(5) . ?
C401 C402 1.533(4) . ?
C401 C403 1.538(4) . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C404 H40G 0.9800 . ?
C404 H40H 0.9800 . ?
C404 H40I 0.9800 . ?
C601 C604 1.539(4) . ?
C601 C603 1.542(5) . ?
C601 C602 1.545(4) . ?
C602 H60A 0.9800 . ?
C602 H60B 0.9800 . ?
C602 H60C 0.9800 . ?
C603 H60D 0.9800 . ?
C603 H60E 0.9800 . ?
C603 H60F 0.9800 . ?
C604 H60G 0.9800 . ?
C604 H60H 0.9800 . ?
C604 H60I 0.9800 . ?
C701 C703 1.533(5) . ?
C701 C704 1.536(4) . ?
C701 C702 1.539(4) . ?
C702 H70A 0.9800 . ?
C702 H70B 0.9800 . ?
C702 H70C 0.9800 . ?
C703 H70D 0.9800 . ?
C703 H70E 0.9800 . ?
C703 H70F 0.9800 . ?
C704 H70G 0.9800 . ?
C704 H70H 0.9800 . ?
C704 H70I 0.9800 . ?
C901 C903 1.531(5) . ?
C901 C904 1.531(5) . ?
C901 C902 1.534(5) . ?
C902 H90A 0.9800 . ?
C902 H90B 0.9800 . ?
C902 H90C 0.9800 . ?
C903 H90D 0.9800 . ?
C903 H90E 0.9800 . ?
C903 H90F 0.9800 . ?
C904 H90G 0.9800 . ?
C904 H90H 0.9800 . ?
C904 H90I 0.9800 . ?
C111 C112 1.535(5) . ?
C111 C114 1.542(4) . ?
C111 C113 1.544(5) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.535(4) . ?
C121 C123 1.537(5) . ?
C121 C124 1.536(4) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C141 C142 1.528(5) . ?
C141 C143 1.532(4) . ?
C141 C144 1.534(5) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?

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
O3A Fe1 O1 98.26(18) . . ?
O3A Fe1 O3B 18.42(16) . . ?
O1 Fe1 O3B 104.55(18) . . ?
O3A Fe1 C3 157.30(18) . . ?
O1 Fe1 C3 98.18(11) . . ?
O3B Fe1 C3 157.2(2) . . ?
O3A Fe1 C4 121.6(2) . . ?
O1 Fe1 C4 116.74(10) . . ?
O3B Fe1 C4 129.17(19) . . ?
C3 Fe1 C4 35.95(11) . . ?
O3A Fe1 C5 100.99(16) . . ?
O1 Fe1 C5 152.70(10) . . ?
O3B Fe1 C5 99.76(17) . . ?
C3 Fe1 C5 58.63(11) . . ?
C4 Fe1 C5 36.00(10) . . ?
O3A Fe1 C2 144.5(3) . . ?
O1 Fe1 C2 111.88(11) . . ?
O3B Fe1 C2 128.7(3) . . ?
C3 Fe1 C2 36.27(10) . . ?
C4 Fe1 C2 60.92(11) . . ?
C5 Fe1 C2 59.12(11) . . ?
O3A Fe1 C1 111.0(2) . . ?
O1 Fe1 C1 146.79(11) . . ?
O3B Fe1 C1 99.2(2) . . ?
C3 Fe1 C1 59.32(11) . . ?
C4 Fe1 C1 60.52(10) . . ?
C5 Fe1 C1 35.46(10) . . ?
C2 Fe1 C1 35.52(10) . . ?
O1 Fe2 O2 102.12(10) . . ?
O1 Fe2 C12 118.61(11) . . ?
O2 Fe2 C12 125.76(10) . . ?
O1 Fe2 C11 153.82(11) . . ?
O2 Fe2 C11 102.47(11) . . ?
C12 Fe2 C11 36.81(11) . . ?
O1 Fe2 C15 136.48(10) . . ?
O2 Fe2 C15 111.98(11) . . ?
C12 Fe2 C15 60.17(11) . . ?
C11 Fe2 C15 36.13(10) . . ?
O1 Fe2 C13 94.58(11) . . ?
O2 Fe2 C13 161.26(10) . . ?
C12 Fe2 C13 36.18(10) . . ?
C11 Fe2 C13 59.86(11) . . ?
C15 Fe2 C13 58.32(11) . . ?
O1 Fe2 C14 103.03(10) . . ?
O2 Fe2 C14 144.02(11) . . ?
C12 Fe2 C14 60.26(11) . . ?
C11 Fe2 C14 60.05(11) . . ?
C15 Fe2 C14 35.10(11) . . ?
C13 Fe2 C14 35.08(10) . . ?
O3B Fe3 O2 98.86(17) . . ?
O3B Fe3 O3A 18.32(17) . . ?
O2 Fe3 O3A 99.35(15) . . ?
O3B Fe3 C10 156.8(2) . . ?
O2 Fe3 C10 101.95(11) . . ?
O3A Fe3 C10 157.16(18) . . ?
O3B Fe3 C9 124.1(3) . . ?
O2 Fe3 C9 114.47(10) . . ?
O3A Fe3 C9 136.8(2) . . ?
C10 Fe3 C9 36.12(11) . . ?
O3B Fe3 C8 98.1(2) . . ?
O2 Fe3 C8 149.70(10) . . ?
O3A Fe3 C8 104.55(17) . . ?
C10 Fe3 C8 58.75(11) . . ?
C9 Fe3 C8 36.01(10) . . ?
O3B Fe3 C6 134.8(2) . . ?
O2 Fe3 C6 120.35(11) . . ?
O3A Fe3 C6 123.5(2) . . ?
C10 Fe3 C6 36.13(10) . . ?
C9 Fe3 C6 60.98(11) . . ?
C8 Fe3 C6 59.25(11) . . ?
O3B Fe3 C7 102.59(18) . . ?
O2 Fe3 C7 156.11(11) . . ?
O3A Fe3 C7 97.75(17) . . ?
C10 Fe3 C7 59.49(11) . . ?
C9 Fe3 C7 60.63(10) . . ?
C8 Fe3 C7 35.47(10) . . ?
C6 Fe3 C7 35.80(10) . . ?
Fe2 O1 Fe1 132.25(12) . . ?
C5 C1 C2 106.4(3) . . ?
C5 C1 C101 120.2(3) . . ?
C2 C1 C101 133.3(3) . . ?
C5 C1 Fe1 70.02(17) . . ?
C2 C1 Fe1 70.86(17) . . ?
C101 C1 Fe1 127.1(2) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 C201 119.8(3) . . ?
C1 C2 C201 133.8(3) . . ?
C3 C2 Fe1 69.45(17) . . ?
C1 C2 Fe1 73.62(18) . . ?
C201 C2 Fe1 120.9(2) . . ?
C4 C3 C2 111.0(3) . . ?
C4 C3 Fe1 72.34(18) . . ?
C2 C3 Fe1 74.28(18) . . ?
C4 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
Fe1 C3 H3 120.5 . . ?
C3 C4 C5 105.3(3) . . ?
C3 C4 C401 128.8(3) . . ?
C5 C4 C401 125.8(3) . . ?
C3 C4 Fe1 71.71(18) . . ?
C5 C4 Fe1 73.27(17) . . ?
C401 C4 Fe1 122.1(2) . . ?
C4 C5 C1 110.9(3) . . ?
C4 C5 Fe1 70.73(17) . . ?
C1 C5 Fe1 74.51(18) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
Fe1 C5 H5 121.8 . . ?
C10 C6 C7 106.1(3) . . ?
C10 C6 C601 120.2(3) . . ?
C7 C6 C601 133.6(3) . . ?
C10 C6 Fe3 69.25(17) . . ?
C7 C6 Fe3 72.97(18) . . ?
C601 C6 Fe3 124.0(2) . . ?
C8 C7 C6 106.3(3) . . ?
C8 C7 C701 120.5(3) . . ?
C6 C7 C701 133.2(3) . . ?
C8 C7 Fe3 69.88(17) . . ?
C6 C7 Fe3 71.23(17) . . ?
C701 C7 Fe3 125.0(2) . . ?
C9 C8 C7 111.2(3) . . ?
C9 C8 Fe3 70.80(17) . . ?
C7 C8 Fe3 74.65(18) . . ?
C9 C8 H8 124.4 . . ?
C7 C8 H8 124.4 . . ?
Fe3 C8 H8 121.7 . . ?
C10 C9 C8 105.3(3) . . ?
C10 C9 C901 127.5(3) . . ?
C8 C9 C901 126.9(3) . . ?
C10 C9 Fe3 71.92(18) . . ?
C8 C9 Fe3 73.19(17) . . ?
C901 C9 Fe3 124.1(2) . . ?
C9 C10 C6 111.0(3) . . ?
C9 C10 Fe3 71.96(19) . . ?
C6 C10 Fe3 74.62(18) . . ?
C9 C10 H10 124.5 . . ?
C6 C10 H10 124.5 . . ?
Fe3 C10 H10 120.5 . . ?
C15 C11 C12 106.5(3) . . ?
C15 C11 C111 118.9(3) . . ?
C12 C11 C111 133.9(3) . . ?
C15 C11 Fe2 72.51(18) . . ?
C12 C11 Fe2 71.21(18) . . ?
C111 C11 Fe2 128.1(2) . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 C121 120.9(3) . . ?
C11 C12 C121 132.6(3) . . ?
C13 C12 Fe2 73.44(18) . . ?
C11 C12 Fe2 71.98(18) . . ?
C121 C12 Fe2 121.5(2) . . ?
C14 C13 C12 110.2(3) . . ?
C14 C13 Fe2 73.85(18) . . ?
C12 C13 Fe2 70.39(18) . . ?
C14 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
Fe2 C13 H13 122.4 . . ?
C15 C14 C13 106.3(3) . . ?
C15 C14 C141 125.5(3) . . ?
C13 C14 C141 128.1(3) . . ?
C15 C14 Fe2 70.49(17) . . ?
C13 C14 Fe2 71.07(17) . . ?
C141 C14 Fe2 124.6(2) . . ?
C14 C15 C11 110.4(3) . . ?
C14 C15 Fe2 74.42(18) . . ?
C11 C15 Fe2 71.36(18) . . ?
C14 C15 H15 124.8 . . ?
C11 C15 H15 124.8 . . ?
Fe2 C15 H15 121.0 . . ?
C104 C101 C103 106.2(3) . . ?
C104 C101 C102 109.9(3) . . ?
C103 C101 C102 105.8(3) . . ?
C104 C101 C1 113.7(3) . . ?
C103 C101 C1 110.7(3) . . ?
C102 C101 C1 110.1(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C202 C201 C204 106.8(3) . . ?
C202 C201 C2 113.1(3) . . ?
C204 C201 C2 110.1(3) . . ?
C202 C201 C203 109.0(3) . . ?
C204 C201 C203 106.2(3) . . ?
C2 C201 C203 111.3(3) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C203 H20D 109.5 . . ?
C201 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C201 C204 H20G 109.5 . . ?
C201 C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C201 C204 H20I 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C4 C401 C404 110.4(3) . . ?
C4 C401 C402 109.4(3) . . ?
C404 C401 C402 109.3(3) . . ?
C4 C401 C403 109.8(3) . . ?
C404 C401 C403 109.5(3) . . ?
C402 C401 C403 108.4(3) . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
H40A C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
C401 C403 H40D 109.5 . . ?
C401 C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
C401 C403 H40F 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C401 C404 H40G 109.5 . . ?
C401 C404 H40H 109.5 . . ?
H40G C404 H40H 109.5 . . ?
C401 C404 H40I 109.5 . . ?
H40G C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C604 C601 C603 105.7(3) . . ?
C604 C601 C6 112.9(3) . . ?
C603 C601 C6 110.1(3) . . ?
C604 C601 C602 109.6(3) . . ?
C603 C601 C602 106.3(3) . . ?
C6 C601 C602 111.7(3) . . ?
C601 C602 H60A 109.5 . . ?
C601 C602 H60B 109.5 . . ?
H60A C602 H60B 109.5 . . ?
C601 C602 H60C 109.5 . . ?
H60A C602 H60C 109.5 . . ?
H60B C602 H60C 109.5 . . ?
C601 C603 H60D 109.5 . . ?
C601 C603 H60E 109.5 . . ?
H60D C603 H60E 109.5 . . ?
C601 C603 H60F 109.5 . . ?
H60D C603 H60F 109.5 . . ?
H60E C603 H60F 109.5 . . ?
C601 C604 H60G 109.5 . . ?
C601 C604 H60H 109.5 . . ?
H60G C604 H60H 109.5 . . ?
C601 C604 H60I 109.5 . . ?
H60G C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
C703 C701 C704 106.2(3) . . ?
C703 C701 C702 105.8(3) . . ?
C704 C701 C702 110.3(3) . . ?
C703 C701 C7 111.0(3) . . ?
C704 C701 C7 113.1(3) . . ?
C702 C701 C7 110.1(3) . . ?
C701 C702 H70A 109.5 . . ?
C701 C702 H70B 109.5 . . ?
H70A C702 H70B 109.5 . . ?
C701 C702 H70C 109.5 . . ?
H70A C702 H70C 109.5 . . ?
H70B C702 H70C 109.5 . . ?
C701 C703 H70D 109.5 . . ?
C701 C703 H70E 109.5 . . ?
H70D C703 H70E 109.5 . . ?
C701 C703 H70F 109.5 . . ?
H70D C703 H70F 109.5 . . ?
H70E C703 H70F 109.5 . . ?
C701 C704 H70G 109.5 . . ?
C701 C704 H70H 109.5 . . ?
H70G C704 H70H 109.5 . . ?
C701 C704 H70I 109.5 . . ?
H70G C704 H70I 109.5 . . ?
H70H C704 H70I 109.5 . . ?
C9 C901 C903 110.4(3) . . ?
C9 C901 C904 111.2(3) . . ?
C903 C901 C904 108.2(3) . . ?
C9 C901 C902 108.5(3) . . ?
C903 C901 C902 109.3(3) . . ?
C904 C901 C902 109.2(3) . . ?
C901 C902 H90A 109.5 . . ?
C901 C902 H90B 109.5 . . ?
H90A C902 H90B 109.5 . . ?
C901 C902 H90C 109.5 . . ?
H90A C902 H90C 109.5 . . ?
H90B C902 H90C 109.5 . . ?
C901 C903 H90D 109.5 . . ?
C901 C903 H90E 109.5 . . ?
H90D C903 H90E 109.5 . . ?
C901 C903 H90F 109.5 . . ?
H90D C903 H90F 109.5 . . ?
H90E C903 H90F 109.5 . . ?
C901 C904 H90G 109.5 . . ?
C901 C904 H90H 109.5 . . ?
H90G C904 H90H 109.5 . . ?
C901 C904 H90I 109.5 . . ?
H90G C904 H90I 109.5 . . ?
H90H C904 H90I 109.5 . . ?
C112 C111 C11 108.3(3) . . ?
C112 C111 C114 109.1(3) . . ?
C11 C111 C114 116.3(3) . . ?
C112 C111 C113 107.9(3) . . ?
C11 C111 C113 110.1(3) . . ?
C114 C111 C113 105.0(3) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 C123 106.7(3) . . ?
C122 C121 C124 110.8(3) . . ?
C123 C121 C124 105.5(3) . . ?
C122 C121 C12 111.2(3) . . ?
C123 C121 C12 110.0(3) . . ?
C124 C121 C12 112.3(3) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C14 C141 C142 108.7(3) . . ?
C14 C141 C143 110.9(3) . . ?
C142 C141 C143 109.0(3) . . ?
C14 C141 C144 110.3(3) . . ?
C142 C141 C144 109.3(3) . . ?
C143 C141 C144 108.5(3) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
Fe2 O2 Fe3 128.70(12) . . ?
Fe1 O3A Fe3 132.1(3) . . ?
Fe3 O3B Fe1 134.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Fe2 O1 Fe1 -8.6(2) . . . . ?
C12 Fe2 O1 Fe1 -151.48(16) . . . . ?
C11 Fe2 O1 Fe1 -168.20(17) . . . . ?
C15 Fe2 O1 Fe1 132.90(17) . . . . ?
C13 Fe2 O1 Fe1 180.00(18) . . . . ?
C14 Fe2 O1 Fe1 145.50(17) . . . . ?
O3A Fe1 O1 Fe2 -28.3(3) . . . . ?
O3B Fe1 O1 Fe2 -10.7(4) . . . . ?
C3 Fe1 O1 Fe2 167.37(17) . . . . ?
C4 Fe1 O1 Fe2 -160.12(16) . . . . ?
C5 Fe1 O1 Fe2 -162.86(17) . . . . ?
C2 Fe1 O1 Fe2 132.47(17) . . . . ?
C1 Fe1 O1 Fe2 123.6(2) . . . . ?
O3A Fe1 C1 C5 -79.3(3) . . . . ?
O1 Fe1 C1 C5 130.7(2) . . . . ?
O3B Fe1 C1 C5 -94.0(3) . . . . ?
C3 Fe1 C1 C5 77.85(19) . . . . ?
C4 Fe1 C1 C5 36.09(18) . . . . ?
C2 Fe1 C1 C5 116.4(3) . . . . ?
O3A Fe1 C1 C2 164.4(3) . . . . ?
O1 Fe1 C1 C2 14.3(3) . . . . ?
O3B Fe1 C1 C2 149.7(3) . . . . ?
C3 Fe1 C1 C2 -38.51(17) . . . . ?
C4 Fe1 C1 C2 -80.28(19) . . . . ?
C5 Fe1 C1 C2 -116.4(3) . . . . ?
O3A Fe1 C1 C101 34.0(4) . . . . ?
O1 Fe1 C1 C101 -116.0(3) . . . . ?
O3B Fe1 C1 C101 19.3(4) . . . . ?
C3 Fe1 C1 C101 -168.8(3) . . . . ?
C4 Fe1 C1 C101 149.4(3) . . . . ?
C5 Fe1 C1 C101 113.3(3) . . . . ?
C2 Fe1 C1 C101 -130.3(3) . . . . ?
C5 C1 C2 C3 0.7(3) . . . . ?
C101 C1 C2 C3 -174.6(3) . . . . ?
Fe1 C1 C2 C3 62.1(2) . . . . ?
C5 C1 C2 C201 -178.7(3) . . . . ?
C101 C1 C2 C201 6.0(6) . . . . ?
Fe1 C1 C2 C201 -117.4(4) . . . . ?
C5 C1 C2 Fe1 -61.4(2) . . . . ?
C101 C1 C2 Fe1 123.3(3) . . . . ?
O3A Fe1 C2 C3 -140.8(4) . . . . ?
O1 Fe1 C2 C3 73.25(19) . . . . ?
O3B Fe1 C2 C3 -154.8(3) . . . . ?
C4 Fe1 C2 C3 -36.11(18) . . . . ?
C5 Fe1 C2 C3 -77.86(19) . . . . ?
C1 Fe1 C2 C3 -115.1(3) . . . . ?
O3A Fe1 C2 C1 -25.7(4) . . . . ?
O1 Fe1 C2 C1 -171.61(16) . . . . ?
O3B Fe1 C2 C1 -39.7(3) . . . . ?
C3 Fe1 C2 C1 115.1(3) . . . . ?
C4 Fe1 C2 C1 79.03(18) . . . . ?
C5 Fe1 C2 C1 37.28(16) . . . . ?
O3A Fe1 C2 C201 106.0(4) . . . . ?
O1 Fe1 C2 C201 -40.0(3) . . . . ?
O3B Fe1 C2 C201 91.9(3) . . . . ?
C3 Fe1 C2 C201 -113.2(3) . . . . ?
C4 Fe1 C2 C201 -149.3(3) . . . . ?
C5 Fe1 C2 C201 168.9(3) . . . . ?
C1 Fe1 C2 C201 131.6(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C201 C2 C3 C4 178.2(3) . . . . ?
Fe1 C2 C3 C4 63.5(2) . . . . ?
C1 C2 C3 Fe1 -64.9(2) . . . . ?
C201 C2 C3 Fe1 114.7(3) . . . . ?
O3A Fe1 C3 C4 -10.9(8) . . . . ?
O1 Fe1 C3 C4 125.18(18) . . . . ?
O3B Fe1 C3 C4 -59.8(8) . . . . ?
C5 Fe1 C3 C4 -39.36(17) . . . . ?
C2 Fe1 C3 C4 -118.7(3) . . . . ?
C1 Fe1 C3 C4 -80.98(19) . . . . ?
O3A Fe1 C3 C2 107.8(7) . . . . ?
O1 Fe1 C3 C2 -116.14(18) . . . . ?
O3B Fe1 C3 C2 58.9(8) . . . . ?
C4 Fe1 C3 C2 118.7(3) . . . . ?
C5 Fe1 C3 C2 79.33(19) . . . . ?
C1 Fe1 C3 C2 37.70(17) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
Fe1 C3 C4 C5 66.1(2) . . . . ?
C2 C3 C4 C401 178.4(3) . . . . ?
Fe1 C3 C4 C401 -116.9(3) . . . . ?
C2 C3 C4 Fe1 -64.7(2) . . . . ?
O3A Fe1 C4 C3 175.1(3) . . . . ?
O1 Fe1 C4 C3 -65.0(2) . . . . ?
O3B Fe1 C4 C3 154.4(4) . . . . ?
C5 Fe1 C4 C3 112.9(3) . . . . ?
C2 Fe1 C4 C3 36.43(17) . . . . ?
C1 Fe1 C4 C3 77.37(19) . . . . ?
O3A Fe1 C4 C5 62.2(4) . . . . ?
O1 Fe1 C4 C5 -177.86(17) . . . . ?
O3B Fe1 C4 C5 41.5(4) . . . . ?
C3 Fe1 C4 C5 -112.9(3) . . . . ?
C2 Fe1 C4 C5 -76.48(19) . . . . ?
C1 Fe1 C4 C5 -35.55(17) . . . . ?
O3A Fe1 C4 C401 -60.0(4) . . . . ?
O1 Fe1 C4 C401 60.0(3) . . . . ?
O3B Fe1 C4 C401 -80.7(5) . . . . ?
C3 Fe1 C4 C401 124.9(3) . . . . ?
C5 Fe1 C4 C401 -122.2(3) . . . . ?
C2 Fe1 C4 C401 161.3(3) . . . . ?
C1 Fe1 C4 C401 -157.7(3) . . . . ?
C3 C4 C5 C1 -0.9(4) . . . . ?
C401 C4 C5 C1 -178.0(3) . . . . ?
Fe1 C4 C5 C1 64.1(2) . . . . ?
C3 C4 C5 Fe1 -65.0(2) . . . . ?
C401 C4 C5 Fe1 117.8(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C101 C1 C5 C4 176.1(3) . . . . ?
Fe1 C1 C5 C4 -61.8(2) . . . . ?
C2 C1 C5 Fe1 61.9(2) . . . . ?
C101 C1 C5 Fe1 -122.0(3) . . . . ?
O3A Fe1 C5 C4 -129.9(3) . . . . ?
O1 Fe1 C5 C4 4.2(3) . . . . ?
O3B Fe1 C5 C4 -148.6(4) . . . . ?
C3 Fe1 C5 C4 39.30(17) . . . . ?
C2 Fe1 C5 C4 81.9(2) . . . . ?
C1 Fe1 C5 C4 119.3(3) . . . . ?
O3A Fe1 C5 C1 110.8(3) . . . . ?
O1 Fe1 C5 C1 -115.1(3) . . . . ?
O3B Fe1 C5 C1 92.1(4) . . . . ?
C3 Fe1 C5 C1 -79.98(19) . . . . ?
C4 Fe1 C5 C1 -119.3(3) . . . . ?
C2 Fe1 C5 C1 -37.34(17) . . . . ?
O3B Fe3 C6 C10 -146.8(4) . . . . ?
O2 Fe3 C6 C10 66.7(2) . . . . ?
O3A Fe3 C6 C10 -165.5(3) . . . . ?
C9 Fe3 C6 C10 -36.22(18) . . . . ?
C8 Fe3 C6 C10 -77.94(19) . . . . ?
C7 Fe3 C6 C10 -115.3(2) . . . . ?
O3B Fe3 C6 C7 -31.5(5) . . . . ?
O2 Fe3 C6 C7 -177.99(15) . . . . ?
O3A Fe3 C6 C7 -50.2(3) . . . . ?
C10 Fe3 C6 C7 115.3(2) . . . . ?
C9 Fe3 C6 C7 79.06(18) . . . . ?
C8 Fe3 C6 C7 37.34(16) . . . . ?
O3B Fe3 C6 C601 100.1(5) . . . . ?
O2 Fe3 C6 C601 -46.4(3) . . . . ?
O3A Fe3 C6 C601 81.4(4) . . . . ?
C10 Fe3 C6 C601 -113.1(3) . . . . ?
C9 Fe3 C6 C601 -149.4(3) . . . . ?
C8 Fe3 C6 C601 168.9(3) . . . . ?
C7 Fe3 C6 C601 131.6(3) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
C601 C6 C7 C8 177.5(3) . . . . ?
Fe3 C6 C7 C8 -61.5(2) . . . . ?
C10 C6 C7 C701 -177.6(3) . . . . ?
C601 C6 C7 C701 -0.3(6) . . . . ?
Fe3 C6 C7 C701 120.8(3) . . . . ?
C10 C6 C7 Fe3 61.7(2) . . . . ?
C601 C6 C7 Fe3 -121.0(4) . . . . ?
O3B Fe3 C7 C8 -86.3(4) . . . . ?
O2 Fe3 C7 C8 120.4(3) . . . . ?
O3A Fe3 C7 C8 -104.2(3) . . . . ?
C10 Fe3 C7 C8 77.83(19) . . . . ?
C9 Fe3 C7 C8 35.93(18) . . . . ?
C6 Fe3 C7 C8 116.1(3) . . . . ?
O3B Fe3 C7 C6 157.7(4) . . . . ?
O2 Fe3 C7 C6 4.3(3) . . . . ?
O3A Fe3 C7 C6 139.7(3) . . . . ?
C10 Fe3 C7 C6 -38.23(16) . . . . ?
C9 Fe3 C7 C6 -80.14(18) . . . . ?
C8 Fe3 C7 C6 -116.1(3) . . . . ?
O3B Fe3 C7 C701 27.5(4) . . . . ?
O2 Fe3 C7 C701 -125.8(3) . . . . ?
O3A Fe3 C7 C701 9.6(4) . . . . ?
C10 Fe3 C7 C701 -168.4(3) . . . . ?
C9 Fe3 C7 C701 149.7(3) . . . . ?
C8 Fe3 C7 C701 113.8(3) . . . . ?
C6 Fe3 C7 C701 -130.1(3) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C701 C7 C8 C9 178.7(3) . . . . ?
Fe3 C7 C8 C9 -61.8(2) . . . . ?
C6 C7 C8 Fe3 62.4(2) . . . . ?
C701 C7 C8 Fe3 -119.5(3) . . . . ?
O3B Fe3 C8 C9 -140.1(4) . . . . ?
O2 Fe3 C8 C9 -16.6(3) . . . . ?
O3A Fe3 C8 C9 -157.6(3) . . . . ?
C10 Fe3 C8 C9 39.45(17) . . . . ?
C6 Fe3 C8 C9 81.9(2) . . . . ?
C7 Fe3 C8 C9 119.6(3) . . . . ?
O3B Fe3 C8 C7 100.4(4) . . . . ?
O2 Fe3 C8 C7 -136.2(2) . . . . ?
O3A Fe3 C8 C7 82.9(3) . . . . ?
C10 Fe3 C8 C7 -80.1(2) . . . . ?
C9 Fe3 C8 C7 -119.6(3) . . . . ?
C6 Fe3 C8 C7 -37.70(17) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
Fe3 C8 C9 C10 -65.3(2) . . . . ?
C7 C8 C9 C901 -175.5(3) . . . . ?
Fe3 C8 C9 C901 120.4(3) . . . . ?
C7 C8 C9 Fe3 64.1(2) . . . . ?
O3B Fe3 C9 C10 163.0(3) . . . . ?
O2 Fe3 C9 C10 -76.2(2) . . . . ?
O3A Fe3 C9 C10 145.5(4) . . . . ?
C8 Fe3 C9 C10 112.9(3) . . . . ?
C6 Fe3 C9 C10 36.23(18) . . . . ?
C7 Fe3 C9 C10 77.47(19) . . . . ?
O3B Fe3 C9 C8 50.1(4) . . . . ?
O2 Fe3 C9 C8 170.89(17) . . . . ?
O3A Fe3 C9 C8 32.7(4) . . . . ?
C10 Fe3 C9 C8 -112.9(3) . . . . ?
C6 Fe3 C9 C8 -76.63(19) . . . . ?
C7 Fe3 C9 C8 -35.39(17) . . . . ?
O3B Fe3 C9 C901 -73.5(4) . . . . ?
O2 Fe3 C9 C901 47.3(3) . . . . ?
O3A Fe3 C9 C901 -90.9(4) . . . . ?
C10 Fe3 C9 C901 123.6(4) . . . . ?
C8 Fe3 C9 C901 -123.6(4) . . . . ?
C6 Fe3 C9 C901 159.8(3) . . . . ?
C7 Fe3 C9 C901 -159.0(3) . . . . ?
C8 C9 C10 C6 1.2(4) . . . . ?
C901 C9 C10 C6 175.6(3) . . . . ?
Fe3 C9 C10 C6 -64.9(2) . . . . ?
C8 C9 C10 Fe3 66.1(2) . . . . ?
C901 C9 C10 Fe3 -119.5(3) . . . . ?
C7 C6 C10 C9 -0.9(4) . . . . ?
C601 C6 C10 C9 -178.6(3) . . . . ?
Fe3 C6 C10 C9 63.3(2) . . . . ?
C7 C6 C10 Fe3 -64.2(2) . . . . ?
C601 C6 C10 Fe3 118.1(3) . . . . ?
O3B Fe3 C10 C9 -38.1(8) . . . . ?
O2 Fe3 C10 C9 115.35(19) . . . . ?
O3A Fe3 C10 C9 -86.2(7) . . . . ?
C8 Fe3 C10 C9 -39.32(17) . . . . ?
C6 Fe3 C10 C9 -118.8(3) . . . . ?
C7 Fe3 C10 C9 -80.9(2) . . . . ?
O3B Fe3 C10 C6 80.7(8) . . . . ?
O2 Fe3 C10 C6 -125.87(18) . . . . ?
O3A Fe3 C10 C6 32.6(7) . . . . ?
C9 Fe3 C10 C6 118.8(3) . . . . ?
C8 Fe3 C10 C6 79.45(19) . . . . ?
C7 Fe3 C10 C6 37.88(17) . . . . ?
O1 Fe2 C11 C15 -90.1(3) . . . . ?
O2 Fe2 C11 C15 110.31(19) . . . . ?
C12 Fe2 C11 C15 -115.0(2) . . . . ?
C13 Fe2 C11 C15 -76.43(19) . . . . ?
C14 Fe2 C11 C15 -35.69(18) . . . . ?
O1 Fe2 C11 C12 24.9(3) . . . . ?
O2 Fe2 C11 C12 -134.69(17) . . . . ?
C15 Fe2 C11 C12 115.0(2) . . . . ?
C13 Fe2 C11 C12 38.56(16) . . . . ?
C14 Fe2 C11 C12 79.31(18) . . . . ?
O1 Fe2 C11 C111 156.6(2) . . . . ?
O2 Fe2 C11 C111 -3.0(3) . . . . ?
C12 Fe2 C11 C111 131.6(3) . . . . ?
C15 Fe2 C11 C111 -113.4(3) . . . . ?
C13 Fe2 C11 C111 170.2(3) . . . . ?
C14 Fe2 C11 C111 -149.0(3) . . . . ?
C15 C11 C12 C13 -1.5(3) . . . . ?
C111 C11 C12 C13 168.9(3) . . . . ?
Fe2 C11 C12 C13 -65.9(2) . . . . ?
C15 C11 C12 C121 -179.0(3) . . . . ?
C111 C11 C12 C121 -8.6(6) . . . . ?
Fe2 C11 C12 C121 116.6(3) . . . . ?
C15 C11 C12 Fe2 64.4(2) . . . . ?
C111 C11 C12 Fe2 -125.2(4) . . . . ?
O1 Fe2 C12 C13 -53.7(2) . . . . ?
O2 Fe2 C12 C13 172.84(17) . . . . ?
C11 Fe2 C12 C13 114.0(2) . . . . ?
C15 Fe2 C12 C13 76.02(19) . . . . ?
C14 Fe2 C12 C13 35.36(18) . . . . ?
O1 Fe2 C12 C11 -167.77(16) . . . . ?
O2 Fe2 C12 C11 58.8(2) . . . . ?
C15 Fe2 C12 C11 -38.02(16) . . . . ?
C13 Fe2 C12 C11 -114.0(2) . . . . ?
C14 Fe2 C12 C11 -78.68(18) . . . . ?
O1 Fe2 C12 C121 62.7(3) . . . . ?
O2 Fe2 C12 C121 -70.7(3) . . . . ?
C11 Fe2 C12 C121 -129.5(3) . . . . ?
C15 Fe2 C12 C121 -167.5(3) . . . . ?
C13 Fe2 C12 C121 116.5(3) . . . . ?
C14 Fe2 C12 C121 151.8(3) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C121 C12 C13 C14 179.2(3) . . . . ?
Fe2 C12 C13 C14 -63.5(2) . . . . ?
C11 C12 C13 Fe2 64.9(2) . . . . ?
C121 C12 C13 Fe2 -117.2(3) . . . . ?
O1 Fe2 C13 C14 -106.22(19) . . . . ?
O2 Fe2 C13 C14 100.7(4) . . . . ?
C12 Fe2 C13 C14 119.0(3) . . . . ?
C11 Fe2 C13 C14 79.8(2) . . . . ?
C15 Fe2 C13 C14 37.42(18) . . . . ?
O1 Fe2 C13 C12 134.75(19) . . . . ?
O2 Fe2 C13 C12 -18.3(4) . . . . ?
C11 Fe2 C13 C12 -39.26(18) . . . . ?
C15 Fe2 C13 C12 -81.6(2) . . . . ?
C14 Fe2 C13 C12 -119.0(3) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
Fe2 C13 C14 C15 -62.1(2) . . . . ?
C12 C13 C14 C141 -179.0(3) . . . . ?
Fe2 C13 C14 C141 119.6(3) . . . . ?
C12 C13 C14 Fe2 61.4(2) . . . . ?
O1 Fe2 C14 C15 -164.85(18) . . . . ?
O2 Fe2 C14 C15 -31.6(3) . . . . ?
C12 Fe2 C14 C15 79.4(2) . . . . ?
C11 Fe2 C14 C15 36.75(18) . . . . ?
C13 Fe2 C14 C15 115.9(3) . . . . ?
O1 Fe2 C14 C13 79.2(2) . . . . ?
O2 Fe2 C14 C13 -147.49(19) . . . . ?
C12 Fe2 C14 C13 -36.47(18) . . . . ?
C11 Fe2 C14 C13 -79.2(2) . . . . ?
C15 Fe2 C14 C13 -115.9(3) . . . . ?
O1 Fe2 C14 C141 -44.6(3) . . . . ?
O2 Fe2 C14 C141 88.7(3) . . . . ?
C12 Fe2 C14 C141 -160.3(3) . . . . ?
C11 Fe2 C14 C141 157.0(3) . . . . ?
C15 Fe2 C14 C141 120.3(4) . . . . ?
C13 Fe2 C14 C141 -123.8(4) . . . . ?
C13 C14 C15 C11 -0.3(4) . . . . ?
C141 C14 C15 C11 178.1(3) . . . . ?
Fe2 C14 C15 C11 -62.7(2) . . . . ?
C13 C14 C15 Fe2 62.5(2) . . . . ?
C141 C14 C15 Fe2 -119.2(3) . . . . ?
C12 C11 C15 C14 1.1(4) . . . . ?
C111 C11 C15 C14 -171.0(3) . . . . ?
Fe2 C11 C15 C14 64.6(2) . . . . ?
C12 C11 C15 Fe2 -63.5(2) . . . . ?
C111 C11 C15 Fe2 124.4(3) . . . . ?
O1 Fe2 C15 C14 21.7(3) . . . . ?
O2 Fe2 C15 C14 160.62(17) . . . . ?
C12 Fe2 C15 C14 -79.7(2) . . . . ?
C11 Fe2 C15 C14 -118.5(3) . . . . ?
C13 Fe2 C15 C14 -37.40(17) . . . . ?
O1 Fe2 C15 C11 140.16(19) . . . . ?
O2 Fe2 C15 C11 -80.9(2) . . . . ?
C12 Fe2 C15 C11 38.75(18) . . . . ?
C13 Fe2 C15 C11 81.06(19) . . . . ?
C14 Fe2 C15 C11 118.5(3) . . . . ?
C5 C1 C101 C104 137.0(3) . . . . ?
C2 C1 C101 C104 -48.3(5) . . . . ?
Fe1 C1 C101 C104 50.2(4) . . . . ?
C5 C1 C101 C103 17.4(4) . . . . ?
C2 C1 C101 C103 -167.8(3) . . . . ?
Fe1 C1 C101 C103 -69.4(3) . . . . ?
C5 C1 C101 C102 -99.2(3) . . . . ?
C2 C1 C101 C102 75.6(4) . . . . ?
Fe1 C1 C101 C102 174.0(2) . . . . ?
C3 C2 C201 C202 129.9(3) . . . . ?
C1 C2 C201 C202 -50.7(5) . . . . ?
Fe1 C2 C201 C202 -147.5(3) . . . . ?
C3 C2 C201 C204 10.5(4) . . . . ?
C1 C2 C201 C204 -170.1(4) . . . . ?
Fe1 C2 C201 C204 93.1(3) . . . . ?
C3 C2 C201 C203 -107.0(3) . . . . ?
C1 C2 C201 C203 72.4(5) . . . . ?
Fe1 C2 C201 C203 -24.4(4) . . . . ?
C3 C4 C401 C404 134.9(4) . . . . ?
C5 C4 C401 C404 -48.6(4) . . . . ?
Fe1 C4 C401 C404 43.3(4) . . . . ?
C3 C4 C401 C402 -104.8(4) . . . . ?
C5 C4 C401 C402 71.6(4) . . . . ?
Fe1 C4 C401 C402 163.5(2) . . . . ?
C3 C4 C401 C403 14.1(5) . . . . ?
C5 C4 C401 C403 -169.5(3) . . . . ?
Fe1 C4 C401 C403 -77.6(3) . . . . ?
C10 C6 C601 C604 133.9(3) . . . . ?
C7 C6 C601 C604 -43.1(5) . . . . ?
Fe3 C6 C601 C604 -142.0(2) . . . . ?
C10 C6 C601 C603 16.0(4) . . . . ?
C7 C6 C601 C603 -161.0(3) . . . . ?
Fe3 C6 C601 C603 100.1(3) . . . . ?
C10 C6 C601 C602 -102.0(3) . . . . ?
C7 C6 C601 C602 81.0(4) . . . . ?
Fe3 C6 C601 C602 -17.9(4) . . . . ?
C8 C7 C701 C703 17.2(4) . . . . ?
C6 C7 C701 C703 -165.3(3) . . . . ?
Fe3 C7 C701 C703 -68.5(3) . . . . ?
C8 C7 C701 C704 136.5(3) . . . . ?
C6 C7 C701 C704 -46.0(5) . . . . ?
Fe3 C7 C701 C704 50.8(4) . . . . ?
C8 C7 C701 C702 -99.6(3) . . . . ?
C6 C7 C701 C702 77.9(4) . . . . ?
Fe3 C7 C701 C702 174.7(2) . . . . ?
C10 C9 C901 C903 18.3(5) . . . . ?
C8 C9 C901 C903 -168.5(3) . . . . ?
Fe3 C9 C901 C903 -74.4(3) . . . . ?
C10 C9 C901 C904 138.4(3) . . . . ?
C8 C9 C901 C904 -48.4(4) . . . . ?
Fe3 C9 C901 C904 45.7(4) . . . . ?
C10 C9 C901 C902 -101.5(4) . . . . ?
C8 C9 C901 C902 71.7(4) . . . . ?
Fe3 C9 C901 C902 165.8(2) . . . . ?
C15 C11 C111 C112 88.6(3) . . . . ?
C12 C11 C111 C112 -80.9(4) . . . . ?
Fe2 C11 C111 C112 178.3(2) . . . . ?
C15 C11 C111 C114 -148.3(3) . . . . ?
C12 C11 C111 C114 42.2(5) . . . . ?
Fe2 C11 C111 C114 -58.5(4) . . . . ?
C15 C11 C111 C113 -29.1(4) . . . . ?
C12 C11 C111 C113 161.4(3) . . . . ?
Fe2 C11 C111 C113 60.7(4) . . . . ?
C13 C12 C121 C122 -120.2(3) . . . . ?
C11 C12 C121 C122 57.0(4) . . . . ?
Fe2 C12 C121 C122 151.1(2) . . . . ?
C13 C12 C121 C123 -2.2(4) . . . . ?
C11 C12 C121 C123 175.0(3) . . . . ?
Fe2 C12 C121 C123 -90.9(3) . . . . ?
C13 C12 C121 C124 114.9(3) . . . . ?
C11 C12 C121 C124 -67.8(4) . . . . ?
Fe2 C12 C121 C124 26.2(4) . . . . ?
C15 C14 C141 C142 -63.4(4) . . . . ?
C13 C14 C141 C142 114.7(4) . . . . ?
Fe2 C14 C141 C142 -153.0(2) . . . . ?
C15 C14 C141 C143 176.8(3) . . . . ?
C13 C14 C141 C143 -5.2(5) . . . . ?
Fe2 C14 C141 C143 87.1(3) . . . . ?
C15 C14 C141 C144 56.5(4) . . . . ?
C13 C14 C141 C144 -125.5(4) . . . . ?
Fe2 C14 C141 C144 -33.2(4) . . . . ?
O1 Fe2 O2 Fe3 47.49(18) . . . . ?
C12 Fe2 O2 Fe3 -173.22(14) . . . . ?
C11 Fe2 O2 Fe3 -141.56(16) . . . . ?
C15 Fe2 O2 Fe3 -104.95(17) . . . . ?
C13 Fe2 O2 Fe3 -160.0(3) . . . . ?
C14 Fe2 O2 Fe3 -86.0(2) . . . . ?
O3B Fe3 O2 Fe2 -52.6(4) . . . . ?
O3A Fe3 O2 Fe2 -34.0(3) . . . . ?
C10 Fe3 O2 Fe2 137.67(16) . . . . ?
C9 Fe3 O2 Fe2 173.49(15) . . . . ?
C8 Fe3 O2 Fe2 -175.88(17) . . . . ?
C6 Fe3 O2 Fe2 104.05(17) . . . . ?
C7 Fe3 O2 Fe2 101.1(3) . . . . ?
O1 Fe1 O3A Fe3 49.3(6) . . . . ?
O3B Fe1 O3A Fe3 -62.2(8) . . . . ?
C3 Fe1 O3A Fe3 -174.6(2) . . . . ?
C4 Fe1 O3A Fe3 177.9(4) . . . . ?
C5 Fe1 O3A Fe3 -150.1(5) . . . . ?
C2 Fe1 O3A Fe3 -99.0(4) . . . . ?
C1 Fe1 O3A Fe3 -114.6(5) . . . . ?
O3B Fe3 O3A Fe1 65.8(9) . . . . ?
O2 Fe3 O3A Fe1 -24.2(6) . . . . ?
C10 Fe3 O3A Fe1 177.2(2) . . . . ?
C9 Fe3 O3A Fe1 117.9(4) . . . . ?
C8 Fe3 O3A Fe1 137.1(5) . . . . ?
C6 Fe3 O3A Fe1 -160.4(4) . . . . ?
C7 Fe3 O3A Fe1 172.6(5) . . . . ?
O2 Fe3 O3B Fe1 22.9(8) . . . . ?
O3A Fe3 O3B Fe1 -70.1(10) . . . . ?
C10 Fe3 O3B Fe1 176.6(2) . . . . ?
C9 Fe3 O3B Fe1 150.5(6) . . . . ?
C8 Fe3 O3B Fe1 177.6(7) . . . . ?
C6 Fe3 O3B Fe1 -128.3(5) . . . . ?
C7 Fe3 O3B Fe1 -146.6(7) . . . . ?
O3A Fe1 O3B Fe3 73.8(10) . . . . ?
O1 Fe1 O3B Fe3 1.8(8) . . . . ?
C3 Fe1 O3B Fe3 -173.2(2) . . . . ?
C4 Fe1 O3B Fe3 146.0(5) . . . . ?
C5 Fe1 O3B Fe3 169.2(7) . . . . ?
C2 Fe1 O3B Fe3 -132.7(6) . . . . ?
C1 Fe1 O3B Fe3 -154.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.079
_iucr_refine_instructions        
;
TITL c08386 in P2(1)/c
CELL 0.71073 10.3786 23.9595 21.2188 90.000 92.417 90.000
ZERR 4.00 0.0002 0.0005 0.0005 0.000 0.001 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H O FE
UNIT 204 360 12 12
MERG 2
OMIT -1 7 2
OMIT 0 2 0
MPLA 5 C1 C2 C3 C4 C5 Fe1
MPLA 5 C6 C7 C8 C9 C10 Fe2
MPLA 5 C11 C12 C13 C14 C15 Fe3
FMAP -2
PLAN 30
SIZE 0.10 0.10 0.25
ACTA
BOND
BOND $H
CONF
L.S. 20
TEMP -173.00
WGHT 0.047800 0.990600
FVAR 0.08563 0.52503
FE1 4 0.339168 0.618101 0.343506 11.00000 0.02202 0.01783 =
0.01381 -0.00145 0.00015 -0.00155
FE2 4 0.323195 0.493897 0.248939 11.00000 0.02302 0.01579 =
0.01894 -0.00127 -0.00287 0.00210
FE3 4 0.228073 0.622690 0.179757 11.00000 0.02763 0.01925 =
0.01437 0.00198 0.00018 0.00248
O1 3 0.371421 0.539533 0.322911 11.00000 0.04206 0.02581 =
0.03420 -0.01366 -0.01513 0.00913
C1 1 0.252644 0.682059 0.415502 11.00000 0.01635 0.01881 =
0.01425 -0.00466 -0.00070 -0.00032
C2 1 0.264491 0.628341 0.444934 11.00000 0.02214 0.01998 =
0.01470 -0.00127 0.00215 -0.00212
C3 1 0.399133 0.614966 0.447450 11.00000 0.02241 0.01715 =
0.01574 0.00138 -0.00517 0.00299
AFIX 43
H3 2 0.434971 0.581859 0.465517 11.00000 -1.20000
AFIX 0
C4 1 0.470985 0.657239 0.419700 11.00000 0.01728 0.02084 =
0.01397 -0.00352 -0.00111 0.00097
C5 1 0.379780 0.698605 0.400747 11.00000 0.01913 0.01973 =
0.01621 -0.00012 0.00100 -0.00275
AFIX 43
H5 2 0.400587 0.732778 0.380875 11.00000 -1.20000
AFIX 0
C6 1 0.280343 0.648915 0.077614 11.00000 0.01707 0.02181 =
0.01383 0.00331 0.00087 0.00154
C7 1 0.276057 0.699489 0.114756 11.00000 0.01576 0.02005 =
0.01679 0.00634 -0.00063 0.00000
C8 1 0.147704 0.703903 0.135338 11.00000 0.02204 0.01797 =
0.01536 0.00085 -0.00040 0.00221
AFIX 43
H8 2 0.117332 0.733567 0.160447 11.00000 -1.20000
AFIX 0
C9 1 0.071214 0.658412 0.113574 11.00000 0.02017 0.02246 =
0.01624 0.00459 -0.00146 -0.00071
C10 1 0.153339 0.625522 0.077632 11.00000 0.02191 0.02092 =
0.01528 0.00013 -0.00021 -0.00094
AFIX 43
H10 2 0.127861 0.592224 0.056230 11.00000 -1.20000
AFIX 0
C11 1 0.299690 0.411077 0.195265 11.00000 0.01874 0.02034 =
0.01817 -0.00221 0.00198 -0.00004
C12 1 0.296307 0.400010 0.262194 11.00000 0.01940 0.01490 =
0.02150 -0.00154 0.00181 0.00022
C13 1 0.421866 0.413330 0.288548 11.00000 0.01950 0.01814 =
0.01836 -0.00059 -0.00090 0.00385
AFIX 43
H13 2 0.447979 0.409298 0.331759 11.00000 -1.20000
AFIX 0
C14 1 0.501295 0.433330 0.241027 11.00000 0.01929 0.01433 =
0.02345 0.00061 0.00197 0.00408
C15 1 0.425706 0.431957 0.184277 11.00000 0.02123 0.02053 =
0.01857 -0.00205 0.00449 0.00034
AFIX 43
H15 2 0.454503 0.443314 0.144349 11.00000 -1.20000
AFIX 0
C101 1 0.137913 0.722239 0.402986 11.00000 0.01647 0.02545 =
0.01914 -0.00088 0.00094 0.00501
C102 1 0.104177 0.752012 0.464451 11.00000 0.02733 0.03444 =
0.03499 -0.00753 0.00011 0.00971
AFIX 137
H10A 2 0.033482 0.778378 0.455700 11.00000 -1.50000
H10B 2 0.179970 0.772271 0.481438 11.00000 -1.50000
H10C 2 0.077609 0.724335 0.495333 11.00000 -1.50000
AFIX 0
C103 1 0.173845 0.768587 0.357155 11.00000 0.02852 0.03777 =
0.04383 0.01335 0.00149 0.01279
AFIX 137
H10D 2 0.200583 0.751917 0.317606 11.00000 -1.50000
H10E 2 0.244969 0.790727 0.375944 11.00000 -1.50000
H10F 2 0.098960 0.792757 0.348606 11.00000 -1.50000
AFIX 0
C104 1 0.017542 0.693842 0.373577 11.00000 0.02482 0.04296 =
0.03432 -0.00490 -0.00873 0.00575
AFIX 137
H10G 2 -0.016144 0.667024 0.403624 11.00000 -1.50000
H10H 2 0.040093 0.674252 0.335025 11.00000 -1.50000
H10I 2 -0.048318 0.722087 0.363271 11.00000 -1.50000
AFIX 0
C201 1 0.166054 0.586402 0.471284 11.00000 0.02852 0.02384 =
0.02558 0.00153 0.00612 -0.00731
C202 1 0.073432 0.613411 0.516819 11.00000 0.04326 0.04516 =
0.03493 -0.00098 0.02057 -0.01360
AFIX 137
H20A 2 0.020568 0.641447 0.494200 11.00000 -1.50000
H20B 2 0.123185 0.631351 0.551485 11.00000 -1.50000
H20C 2 0.017393 0.584683 0.533853 11.00000 -1.50000
AFIX 0
C203 1 0.085996 0.557271 0.417058 11.00000 0.03597 0.03919 =
0.03958 -0.00109 0.00873 -0.01747
AFIX 137
H20D 2 0.024922 0.531107 0.435021 11.00000 -1.50000
H20E 2 0.144139 0.536900 0.390032 11.00000 -1.50000
H20F 2 0.038500 0.585458 0.391966 11.00000 -1.50000
AFIX 0
C204 1 0.237450 0.539663 0.508025 11.00000 0.05102 0.03739 =
0.05597 0.01975 0.01504 -0.00536
AFIX 137
H20G 2 0.292633 0.556043 0.541779 11.00000 -1.50000
H20H 2 0.290695 0.518551 0.479327 11.00000 -1.50000
H20I 2 0.174548 0.514593 0.526395 11.00000 -1.50000
AFIX 0
C401 1 0.616688 0.661119 0.413403 11.00000 0.01362 0.02582 =
0.02531 -0.00601 -0.00133 0.00035
C402 1 0.672667 0.703604 0.461119 11.00000 0.01760 0.02977 =
0.02825 -0.00419 0.00039 -0.00282
AFIX 137
H40A 2 0.636499 0.740588 0.451614 11.00000 -1.50000
H40B 2 0.766660 0.704888 0.458460 11.00000 -1.50000
H40C 2 0.650634 0.692500 0.503792 11.00000 -1.50000
AFIX 0
C403 1 0.679006 0.604000 0.427664 11.00000 0.02137 0.03059 =
0.07543 -0.01094 -0.00180 0.00479
AFIX 137
H40D 2 0.660965 0.592742 0.470810 11.00000 -1.50000
H40E 2 0.772455 0.606665 0.423384 11.00000 -1.50000
H40F 2 0.643300 0.576203 0.397885 11.00000 -1.50000
AFIX 0
C404 1 0.647991 0.679505 0.346859 11.00000 0.02008 0.06716 =
0.02899 -0.01087 0.00566 -0.00789
AFIX 137
H40G 2 0.612891 0.652278 0.316240 11.00000 -1.50000
H40H 2 0.741733 0.681863 0.343555 11.00000 -1.50000
H40I 2 0.609439 0.716174 0.338078 11.00000 -1.50000
AFIX 0
C601 1 0.386249 0.620520 0.039901 11.00000 0.02376 0.02879 =
0.01787 0.00410 0.00423 0.00568
C602 1 0.480521 0.586546 0.083202 11.00000 0.03281 0.04179 =
0.03244 0.00411 0.00537 0.01051
AFIX 137
H60A 2 0.432878 0.557370 0.104707 11.00000 -1.50000
H60B 2 0.522072 0.611411 0.114596 11.00000 -1.50000
H60C 2 0.546393 0.569312 0.057762 11.00000 -1.50000
AFIX 0
C603 1 0.325117 0.578740 -0.007850 11.00000 0.03690 0.03869 =
0.02853 -0.00323 0.01005 0.00733
AFIX 137
H60D 2 0.283425 0.548567 0.014896 11.00000 -1.50000
H60E 2 0.392327 0.563106 -0.033716 11.00000 -1.50000
H60F 2 0.260743 0.597989 -0.035081 11.00000 -1.50000
AFIX 0
C604 1 0.462458 0.662059 0.000589 11.00000 0.02718 0.04187 =
0.03013 0.00391 0.01225 0.00251
AFIX 137
H60G 2 0.523327 0.641591 -0.024879 11.00000 -1.50000
H60H 2 0.510016 0.687857 0.028854 11.00000 -1.50000
H60I 2 0.402570 0.683185 -0.027246 11.00000 -1.50000
AFIX 0
C701 1 0.376461 0.745182 0.131650 11.00000 0.02438 0.02507 =
0.02025 0.00393 -0.00323 -0.00351
C702 1 0.390182 0.785029 0.075470 11.00000 0.03152 0.02921 =
0.03013 0.00769 -0.00196 -0.01084
AFIX 137
H70A 2 0.423546 0.764399 0.039763 11.00000 -1.50000
H70B 2 0.450038 0.815190 0.087548 11.00000 -1.50000
H70C 2 0.305701 0.800877 0.063316 11.00000 -1.50000
AFIX 0
C703 1 0.332504 0.781545 0.186171 11.00000 0.04385 0.02820 =
0.03541 -0.00272 -0.00076 -0.01241
AFIX 137
H70D 2 0.252392 0.800829 0.173282 11.00000 -1.50000
H70E 2 0.399432 0.809125 0.197224 11.00000 -1.50000
H70F 2 0.317589 0.757928 0.222860 11.00000 -1.50000
AFIX 0
C704 1 0.508683 0.721432 0.152952 11.00000 0.02719 0.04541 =
0.03457 0.00446 -0.01054 -0.00623
AFIX 137
H70G 2 0.498743 0.696559 0.189088 11.00000 -1.50000
H70H 2 0.566925 0.752129 0.165180 11.00000 -1.50000
H70I 2 0.544747 0.700454 0.118180 11.00000 -1.50000
AFIX 0
C901 1 -0.072238 0.650292 0.121851 11.00000 0.01874 0.04072 =
0.01764 0.00354 0.00213 -0.00315
C902 1 -0.146393 0.691949 0.079047 11.00000 0.01875 0.08035 =
0.03351 0.01849 0.00184 0.00915
AFIX 137
H90A 2 -0.121390 0.730086 0.090938 11.00000 -1.50000
H90B 2 -0.239245 0.687160 0.083836 11.00000 -1.50000
H90C 2 -0.125906 0.685206 0.035030 11.00000 -1.50000
AFIX 0
C903 1 -0.112573 0.590814 0.103594 11.00000 0.02356 0.05387 =
0.03980 -0.00999 0.00785 -0.01613
AFIX 137
H90D 2 -0.092699 0.583864 0.059539 11.00000 -1.50000
H90E 2 -0.205434 0.586366 0.108644 11.00000 -1.50000
H90F 2 -0.065412 0.564128 0.130910 11.00000 -1.50000
AFIX 0
C904 1 -0.106970 0.660185 0.190345 11.00000 0.02330 0.04701 =
0.03054 0.00088 0.00892 -0.00203
AFIX 137
H90G 2 -0.063306 0.632405 0.217587 11.00000 -1.50000
H90H 2 -0.200488 0.656785 0.193873 11.00000 -1.50000
H90I 2 -0.079356 0.697699 0.203432 11.00000 -1.50000
AFIX 0
C111 1 0.208289 0.397895 0.138386 11.00000 0.02314 0.02700 =
0.01724 -0.00541 -0.00116 -0.00470
C112 1 0.231503 0.337298 0.118352 11.00000 0.03433 0.04241 =
0.02916 -0.01731 0.00386 -0.00537
AFIX 137
H11A 2 0.322388 0.332438 0.108810 11.00000 -1.50000
H11B 2 0.177089 0.328668 0.080747 11.00000 -1.50000
H11C 2 0.209854 0.312093 0.152708 11.00000 -1.50000
AFIX 0
C113 1 0.238834 0.436039 0.082320 11.00000 0.03059 0.05517 =
0.01903 -0.00357 -0.00655 -0.00885
AFIX 137
H11D 2 0.231723 0.475189 0.095087 11.00000 -1.50000
H11E 2 0.177481 0.428527 0.046963 11.00000 -1.50000
H11F 2 0.326689 0.428617 0.069315 11.00000 -1.50000
AFIX 0
C114 1 0.063194 0.406348 0.148086 11.00000 0.02460 0.03440 =
0.02896 -0.00380 -0.00575 -0.00529
AFIX 137
H11G 2 0.035229 0.380858 0.180944 11.00000 -1.50000
H11H 2 0.014370 0.398588 0.108517 11.00000 -1.50000
H11I 2 0.047759 0.444972 0.160963 11.00000 -1.50000
AFIX 0
C121 1 0.189815 0.376310 0.304292 11.00000 0.01872 0.02318 =
0.02292 0.00436 0.00060 0.00114
C122 1 0.144320 0.318586 0.281210 11.00000 0.02689 0.02435 =
0.04625 0.00828 0.00923 -0.00321
AFIX 137
H12A 2 0.099827 0.322220 0.239752 11.00000 -1.50000
H12B 2 0.085085 0.302793 0.311247 11.00000 -1.50000
H12C 2 0.219000 0.293891 0.277893 11.00000 -1.50000
AFIX 0
C123 1 0.243924 0.368666 0.372267 11.00000 0.02617 0.04108 =
0.02833 0.01242 0.00506 0.00336
AFIX 137
H12D 2 0.177286 0.352509 0.398091 11.00000 -1.50000
H12E 2 0.270394 0.404984 0.389665 11.00000 -1.50000
H12F 2 0.318603 0.343629 0.372398 11.00000 -1.50000
AFIX 0
C124 1 0.075144 0.416431 0.309024 11.00000 0.02325 0.03337 =
0.02728 0.00060 0.00351 0.00354
AFIX 137
H12G 2 0.039570 0.424962 0.266600 11.00000 -1.50000
H12H 2 0.104258 0.451014 0.329769 11.00000 -1.50000
H12I 2 0.008463 0.398909 0.333720 11.00000 -1.50000
AFIX 0
C141 1 0.642109 0.451485 0.247575 11.00000 0.01505 0.02420 =
0.02644 0.00561 -0.00197 -0.00161
C142 1 0.723538 0.411173 0.210113 11.00000 0.01814 0.05302 =
0.03135 0.00292 0.00201 0.00568
AFIX 137
H14A 2 0.711730 0.373086 0.225688 11.00000 -1.50000
H14B 2 0.814684 0.421590 0.215270 11.00000 -1.50000
H14C 2 0.696414 0.412994 0.165359 11.00000 -1.50000
AFIX 0
C143 1 0.690396 0.450742 0.316805 11.00000 0.02146 0.03288 =
0.03185 -0.00092 -0.00398 -0.00253
AFIX 137
H14D 2 0.639738 0.477078 0.340978 11.00000 -1.50000
H14E 2 0.781489 0.461600 0.319731 11.00000 -1.50000
H14F 2 0.680848 0.413073 0.333990 11.00000 -1.50000
AFIX 0
C144 1 0.657700 0.510794 0.221792 11.00000 0.02558 0.04397 =
0.06051 0.02152 -0.01077 -0.01336
AFIX 137
H14G 2 0.629057 0.511730 0.177201 11.00000 -1.50000
H14H 2 0.748572 0.521840 0.226000 11.00000 -1.50000
H14I 2 0.605432 0.536709 0.245702 11.00000 -1.50000
AFIX 0
O2 3 0.205172 0.543603 0.200911 11.00000 0.04026 0.02128 =
0.03670 0.00598 -0.01366 -0.00145
PART 1
O3A 3 0.327783 0.647624 0.257649 21.00000 0.02424
PART 2
O3B 3 0.269227 0.651101 0.263457 -21.00000 0.02592

HKLF 4

;