# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Andreas Danopoulos'
_publ_contact_author_email       AD1@SOTON.AC.UK

_publ_section_title              
;
Reactions of 'pincer' pyridine dicarbene complexes of Fe(0) with silanes
;
_publ_requested_category         FM
loop_
_publ_author_name
'Andreas Danopoulos'
'David Pugh'

# Attachment 'Combined-corrected.cif'

data_2a
_database_code_depnum_ccdc_archive 'CCDC 727076'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H63 Fe N5 Si3'
_chemical_formula_sum            'C53 H63 Fe N5 Si3'
_chemical_formula_weight         910.20

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           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   18.195(19)
_cell_length_b                   14.27(3)
_cell_length_c                   19.696(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.44(7)
_cell_angle_gamma                90.00
_cell_volume                     5013(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55154
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         25.67
_reflns_number_total             9215
_reflns_number_gt                5217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'enCIFer (2004)'

_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^)+(0.0000P)^2^+8.5330P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9215
_refine_ls_number_parameters     585
_refine_ls_number_restraints     730
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
H57 H 0.1954(19) 0.203(2) 0.3860(15) 0.017(9) Uiso 1 1 d . . .
H56 H 0.229(2) 0.341(3) 0.3396(17) 0.034(11) Uiso 1 1 d . . .
H58 H 0.364(2) 0.011(3) 0.2857(17) 0.038(11) Uiso 1 1 d . . .
H55 H 0.095(2) 0.292(2) 0.2891(16) 0.024(10) Uiso 1 1 d . . .
H59 H 0.387(2) 0.102(3) 0.199(2) 0.060(14) Uiso 1 1 d . . .
H54 H 0.138(2) 0.352(3) 0.197(2) 0.064(14) Uiso 1 1 d . . .
H999 H 0.279(3) 0.141(3) 0.290(2) 0.080(16) Uiso 1 1 d . . .
Fe1 Fe 0.22888(4) 0.16392(4) 0.23710(3) 0.02721(18) Uani 1 1 d . A .
Si1 Si 0.12465(8) 0.26845(9) 0.22747(7) 0.0349(3) Uani 1 1 d D . .
Si2 Si 0.24545(8) 0.23881(9) 0.34469(6) 0.0325(3) Uani 1 1 d . . .
Si3 Si 0.32590(8) 0.05827(9) 0.22499(6) 0.0336(3) Uani 1 1 d D . .
C13 C 0.2804(2) 0.2587(3) 0.1913(2) 0.0276(11) Uani 1 1 d U . .
N1 N 0.3328(2) 0.3308(3) 0.19901(17) 0.0319(9) Uani 1 1 d U A .
N5 N 0.1386(2) 0.0002(2) 0.29720(17) 0.0347(10) Uani 1 1 d U A .
N2 N 0.25936(19) 0.2537(2) 0.11848(16) 0.0288(9) Uani 1 1 d U A .
N4 N 0.1281(2) 0.0168(2) 0.18694(18) 0.0353(10) Uani 1 1 d U A .
N3 N 0.1880(2) 0.1336(2) 0.14246(16) 0.0280(9) Uani 1 1 d U . .
C15 C 0.2989(3) 0.3183(3) 0.0853(2) 0.0403(13) Uani 1 1 d U . .
H15 H 0.2943 0.3267 0.0368 0.048 Uiso 1 1 calc R A .
C21 C 0.1650(3) 0.0574(3) 0.2497(2) 0.0320(11) Uani 1 1 d U . .
C29 C 0.2135(3) -0.0406(3) 0.4121(2) 0.0352(12) Uani 1 1 d U A .
C24 C 0.1522(3) 0.0082(3) 0.3720(2) 0.0337(12) Uani 1 1 d U . .
C43 C 0.3865(3) 0.1624(4) 0.4223(2) 0.0473(13) Uani 1 1 d U . .
H43 H 0.3750 0.1085 0.3938 0.057 Uiso 1 1 calc R A .
C7 C 0.2723(3) 0.4970(3) 0.2582(3) 0.0529(14) Uani 1 1 d U . .
H7 H 0.2403 0.4460 0.2329 0.064 Uiso 1 1 calc R . .
C6 C 0.4503(3) 0.3368(4) 0.2873(2) 0.0406(12) Uani 1 1 d U A .
C1 C 0.3776(3) 0.3721(3) 0.2619(2) 0.0376(12) Uani 1 1 d U . .
C17 C 0.1791(3) 0.1643(3) 0.0223(2) 0.0386(12) Uani 1 1 d U . .
H17 H 0.1926 0.2009 -0.0137 0.046 Uiso 1 1 calc R A .
C16 C 0.2076(3) 0.1843(3) 0.0903(2) 0.0304(11) Uani 1 1 d U A .
C42 C 0.3377(3) 0.2399(3) 0.4110(2) 0.0350(12) Uani 1 1 d U A .
C22 C 0.0825(3) -0.0594(3) 0.1961(2) 0.0463(14) Uani 1 1 d U . .
H22 H 0.0529 -0.0965 0.1610 0.056 Uiso 1 1 calc R A .
C25 C 0.0995(3) 0.0586(3) 0.4016(2) 0.0384(12) Uani 1 1 d U A .
C14 C 0.3443(3) 0.3657(3) 0.1355(2) 0.0437(14) Uani 1 1 d U A .
H14 H 0.3781 0.4142 0.1292 0.052 Uiso 1 1 calc R . .
C2 C 0.3487(3) 0.4542(3) 0.2899(2) 0.0420(13) Uani 1 1 d U A .
C27 C 0.1691(3) 0.0109(4) 0.5139(3) 0.0499(14) Uani 1 1 d U A .
H27 H 0.1747 0.0112 0.5629 0.060 Uiso 1 1 calc R . .
C20 C 0.1403(3) 0.0601(3) 0.1265(2) 0.0344(12) Uani 1 1 d U A .
C19 C 0.1094(3) 0.0347(3) 0.0590(2) 0.0412(13) Uani 1 1 d U . .
H19 H 0.0763 -0.0171 0.0488 0.049 Uiso 1 1 calc R A .
C28 C 0.2207(3) -0.0374(3) 0.4838(2) 0.0424(13) Uani 1 1 d U . .
H28 H 0.2615 -0.0687 0.5126 0.051 Uiso 1 1 calc R A .
C23 C 0.0893(3) -0.0691(3) 0.2644(2) 0.0424(13) Uani 1 1 d U A .
H23 H 0.0649 -0.1149 0.2870 0.051 Uiso 1 1 calc R . .
C18 C 0.1294(3) 0.0889(3) 0.0067(2) 0.0444(13) Uani 1 1 d U A .
H18 H 0.1090 0.0744 -0.0403 0.053 Uiso 1 1 calc R . .
C33 C 0.2702(3) -0.0948(3) 0.3804(2) 0.0422(13) Uani 1 1 d U . .
H33 H 0.2753 -0.0610 0.3372 0.051 Uiso 1 1 calc R A .
C10 C 0.4846(3) 0.2564(4) 0.2521(2) 0.0453(13) Uani 1 1 d U . .
H10 H 0.4436 0.2275 0.2170 0.054 Uiso 1 1 calc R A .
C30 C 0.0338(3) 0.1128(3) 0.3587(3) 0.0476(14) Uani 1 1 d U . .
H30 H 0.0466 0.1250 0.3124 0.057 Uiso 1 1 calc R A .
C47 C 0.3576(3) 0.3185(4) 0.4537(2) 0.0508(14) Uani 1 1 d U . .
H47 H 0.3266 0.3725 0.4470 0.061 Uiso 1 1 calc R A .
C36A C 0.0348(10) 0.2266(14) 0.1625(11) 0.0328(16) Uani 0.48(2) 1 d PGDU A 1
C37A C 0.0110(9) 0.2794(12) 0.1029(10) 0.044(2) Uani 0.48(2) 1 d PGU A 1
H37A H 0.0378 0.3341 0.0950 0.053 Uiso 0.48(2) 1 calc PR A 1
C38A C -0.0521(8) 0.2521(13) 0.0549(7) 0.055(3) Uani 0.48(2) 1 d PGU A 1
H38A H -0.0683 0.2882 0.0141 0.065 Uiso 0.48(2) 1 calc PR A 1
C39A C -0.0913(7) 0.1720(14) 0.0664(7) 0.053(3) Uani 0.48(2) 1 d PGU A 1
H39A H -0.1343 0.1533 0.0336 0.064 Uiso 0.48(2) 1 calc PR A 1
C40A C -0.0674(8) 0.1192(11) 0.1260(8) 0.046(2) Uani 0.48(2) 1 d PGU A 1
H40A H -0.0942 0.0644 0.1339 0.055 Uiso 0.48(2) 1 calc PR A 1
C41A C -0.0044(11) 0.1465(12) 0.1741(8) 0.0401(17) Uani 0.48(2) 1 d PGU A 1
H41A H 0.0119 0.1104 0.2148 0.048 Uiso 0.48(2) 1 calc PR A 1
C36B C 0.0344(9) 0.2395(13) 0.1600(10) 0.0328(16) Uani 0.52(2) 1 d PGDU A 2
C37B C 0.0150(8) 0.3043(12) 0.1068(9) 0.044(2) Uani 0.52(2) 1 d PGU A 2
H37B H 0.0450 0.3586 0.1056 0.053 Uiso 0.52(2) 1 calc PR A 2
C38B C -0.0482(8) 0.2897(12) 0.0553(6) 0.055(3) Uani 0.52(2) 1 d PGU A 2
H38B H -0.0614 0.3340 0.0189 0.065 Uiso 0.52(2) 1 calc PR A 2
C39B C -0.0920(6) 0.2104(13) 0.0570(7) 0.053(3) Uani 0.52(2) 1 d PGU A 2
H39B H -0.1352 0.2004 0.0218 0.064 Uiso 0.52(2) 1 calc PR A 2
C40B C -0.0727(7) 0.1455(10) 0.1102(8) 0.046(2) Uani 0.52(2) 1 d PGU A 2
H40B H -0.1026 0.0913 0.1114 0.055 Uiso 0.52(2) 1 calc PR A 2
C41B C -0.0094(10) 0.1601(11) 0.1617(8) 0.0401(17) Uani 0.52(2) 1 d PGU A 2
H41B H 0.0038 0.1158 0.1981 0.048 Uiso 0.52(2) 1 calc PR A 2
C12 C 0.5205(3) 0.1786(4) 0.3020(3) 0.0617(16) Uani 1 1 d U A .
H12A H 0.5628 0.2045 0.3354 0.093 Uiso 1 1 calc R . .
H12B H 0.5384 0.1282 0.2756 0.093 Uiso 1 1 calc R . .
H12C H 0.4831 0.1535 0.3268 0.093 Uiso 1 1 calc R . .
C45 C 0.4685(3) 0.2413(5) 0.5156(3) 0.0623(17) Uani 1 1 d U . .
H45 H 0.5125 0.2422 0.5509 0.075 Uiso 1 1 calc R A .
C11 C 0.5435(3) 0.2973(4) 0.2130(2) 0.0598(16) Uani 1 1 d U A .
H11A H 0.5200 0.3456 0.1805 0.090 Uiso 1 1 calc R . .
H11B H 0.5629 0.2471 0.1875 0.090 Uiso 1 1 calc R . .
H11C H 0.5849 0.3250 0.2465 0.090 Uiso 1 1 calc R . .
C5 C 0.4938(3) 0.3832(4) 0.3441(3) 0.0549(15) Uani 1 1 d U . .
H5 H 0.5427 0.3608 0.3631 0.066 Uiso 1 1 calc R A .
C9 C 0.2298(3) 0.5395(4) 0.3116(3) 0.0708(18) Uani 1 1 d U . .
H9A H 0.2269 0.4931 0.3477 0.106 Uiso 1 1 calc R . .
H9B H 0.1790 0.5572 0.2882 0.106 Uiso 1 1 calc R . .
H9C H 0.2565 0.5952 0.3327 0.106 Uiso 1 1 calc R . .
C26 C 0.1090(3) 0.0589(4) 0.4735(2) 0.0485(14) Uani 1 1 d U . .
H26 H 0.0745 0.0918 0.4952 0.058 Uiso 1 1 calc R A .
C34 C 0.2425(3) -0.1958(3) 0.3585(3) 0.0611(17) Uani 1 1 d U A .
H34A H 0.2342 -0.2305 0.3992 0.092 Uiso 1 1 calc R . .
H34B H 0.2804 -0.2282 0.3381 0.092 Uiso 1 1 calc R . .
H34C H 0.1954 -0.1923 0.3243 0.092 Uiso 1 1 calc R . .
C44 C 0.4516(3) 0.1624(4) 0.4745(2) 0.0604(16) Uani 1 1 d U A .
H44 H 0.4836 0.1091 0.4814 0.073 Uiso 1 1 calc R . .
C4 C 0.4662(3) 0.4617(4) 0.3730(3) 0.0624(17) Uani 1 1 d U A .
H4 H 0.4965 0.4915 0.4119 0.075 Uiso 1 1 calc R . .
C3 C 0.3954(3) 0.4970(4) 0.3460(3) 0.0548(15) Uani 1 1 d U . .
H3 H 0.3784 0.5513 0.3661 0.066 Uiso 1 1 calc R A .
C35 C 0.3488(3) -0.1010(4) 0.4256(3) 0.0599(16) Uani 1 1 d U A .
H35A H 0.3636 -0.0394 0.4457 0.090 Uiso 1 1 calc R . .
H35B H 0.3845 -0.1211 0.3972 0.090 Uiso 1 1 calc R . .
H35C H 0.3487 -0.1465 0.4629 0.090 Uiso 1 1 calc R . .
C46 C 0.4219(3) 0.3187(4) 0.5057(3) 0.0613(17) Uani 1 1 d U A .
H46 H 0.4338 0.3723 0.5344 0.074 Uiso 1 1 calc R . .
C32 C 0.0198(3) 0.2099(4) 0.3904(3) 0.0629(17) Uani 1 1 d U A .
H32A H 0.0041 0.2005 0.4347 0.094 Uiso 1 1 calc R . .
H32B H -0.0196 0.2434 0.3584 0.094 Uiso 1 1 calc R . .
H32C H 0.0662 0.2468 0.3979 0.094 Uiso 1 1 calc R . .
C48A C 0.3038(6) -0.0341(5) 0.1522(4) 0.0325(19) Uani 0.601(9) 1 d PGDU A 3
C49A C 0.2749(6) -0.1216(5) 0.1635(3) 0.042(3) Uani 0.601(9) 1 d PGU A 3
H49A H 0.2628 -0.1359 0.2071 0.051 Uiso 0.601(9) 1 calc PR A 3
C50A C 0.2638(5) -0.1883(4) 0.1110(4) 0.058(3) Uani 0.601(9) 1 d PGU A 3
H50A H 0.2441 -0.2481 0.1188 0.070 Uiso 0.601(9) 1 calc PR A 3
C51A C 0.2815(5) -0.1674(5) 0.0472(3) 0.056(3) Uani 0.601(9) 1 d PGU A 3
H51A H 0.2739 -0.2129 0.0114 0.068 Uiso 0.601(9) 1 calc PR A 3
C52A C 0.3103(5) -0.0798(6) 0.0359(3) 0.057(3) Uani 0.601(9) 1 d PGU A 3
H52A H 0.3224 -0.0656 -0.0077 0.068 Uiso 0.601(9) 1 calc PR A 3
C53A C 0.3214(6) -0.0132(5) 0.0884(4) 0.045(2) Uani 0.601(9) 1 d PGU A 3
H53A H 0.3412 0.0467 0.0807 0.054 Uiso 0.601(9) 1 calc PR A 3
C48B C 0.2904(10) -0.0466(8) 0.1623(7) 0.0325(19) Uani 0.399(9) 1 d PGDU A 4
C49B C 0.2517(9) -0.1231(9) 0.1813(5) 0.042(3) Uani 0.399(9) 1 d PGU A 4
H49B H 0.2377 -0.1242 0.2253 0.051 Uiso 0.399(9) 1 calc PR A 4
C50B C 0.2335(7) -0.1980(7) 0.1360(6) 0.058(3) Uani 0.399(9) 1 d PGU A 4
H50B H 0.2071 -0.2503 0.1490 0.070 Uiso 0.399(9) 1 calc PR A 4
C51B C 0.2540(7) -0.1964(7) 0.0716(5) 0.056(3) Uani 0.399(9) 1 d PGU A 4
H51B H 0.2416 -0.2476 0.0407 0.068 Uiso 0.399(9) 1 calc PR A 4
C52B C 0.2927(8) -0.1199(9) 0.0526(5) 0.057(3) Uani 0.399(9) 1 d PGU A 4
H52B H 0.3067 -0.1189 0.0087 0.068 Uiso 0.399(9) 1 calc PR A 4
C53B C 0.3109(8) -0.0451(8) 0.0980(7) 0.045(2) Uani 0.399(9) 1 d PGU A 4
H53B H 0.3374 0.0072 0.0850 0.054 Uiso 0.399(9) 1 calc PR A 4
C31 C -0.0389(3) 0.0543(4) 0.3462(3) 0.0790(19) Uani 1 1 d U A .
H31A H -0.0305 -0.0049 0.3237 0.119 Uiso 1 1 calc R . .
H31B H -0.0791 0.0894 0.3163 0.119 Uiso 1 1 calc R . .
H31C H -0.0533 0.0413 0.3906 0.119 Uiso 1 1 calc R . .
C8 C 0.2801(3) 0.5742(4) 0.2054(3) 0.0705(18) Uani 1 1 d U . .
H8A H 0.3083 0.6270 0.2295 0.106 Uiso 1 1 calc R . .
H8B H 0.2301 0.5955 0.1824 0.106 Uiso 1 1 calc R . .
H8C H 0.3067 0.5491 0.1707 0.106 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0261(4) 0.0268(4) 0.0275(3) -0.0034(3) 0.0024(3) -0.0020(3)
Si1 0.0263(9) 0.0295(8) 0.0473(8) -0.0023(6) 0.0034(6) -0.0008(7)
Si2 0.0302(8) 0.0355(8) 0.0319(7) -0.0059(6) 0.0066(6) -0.0044(7)
Si3 0.0322(9) 0.0324(8) 0.0349(7) -0.0057(6) 0.0039(6) 0.0024(7)
C13 0.021(3) 0.031(3) 0.030(2) -0.001(2) 0.003(2) 0.006(2)
N1 0.024(2) 0.036(2) 0.036(2) 0.0020(18) 0.0085(17) -0.007(2)
N5 0.035(3) 0.035(2) 0.032(2) -0.0003(18) 0.0014(18) -0.011(2)
N2 0.023(2) 0.034(2) 0.029(2) 0.0025(17) 0.0022(17) 0.0009(19)
N4 0.036(3) 0.031(2) 0.036(2) 0.0007(18) -0.0002(19) -0.011(2)
N3 0.027(2) 0.025(2) 0.029(2) -0.0039(16) 0.0005(17) 0.0005(18)
C15 0.040(3) 0.050(3) 0.034(3) 0.011(2) 0.014(2) -0.003(3)
C21 0.033(3) 0.031(3) 0.029(2) -0.002(2) -0.001(2) 0.000(2)
C29 0.038(3) 0.031(3) 0.038(3) 0.005(2) 0.011(2) -0.005(2)
C24 0.029(3) 0.032(3) 0.038(3) 0.003(2) 0.004(2) -0.010(2)
C43 0.042(4) 0.062(4) 0.035(3) -0.012(3) 0.001(2) 0.001(3)
C7 0.053(4) 0.032(3) 0.074(4) -0.006(3) 0.015(3) -0.016(3)
C6 0.023(3) 0.056(3) 0.044(3) 0.000(3) 0.008(2) -0.019(3)
C1 0.029(3) 0.047(3) 0.039(3) -0.006(2) 0.012(2) -0.019(3)
C17 0.040(3) 0.049(3) 0.024(2) -0.001(2) -0.001(2) 0.004(3)
C16 0.028(3) 0.032(3) 0.030(3) 0.001(2) 0.004(2) 0.006(2)
C42 0.038(3) 0.045(3) 0.024(2) -0.002(2) 0.010(2) -0.008(3)
C22 0.052(4) 0.036(3) 0.047(3) -0.001(2) 0.000(3) -0.017(3)
C25 0.033(3) 0.037(3) 0.043(3) 0.002(2) 0.003(2) -0.002(3)
C14 0.043(4) 0.051(3) 0.038(3) 0.006(2) 0.011(3) -0.018(3)
C2 0.035(3) 0.042(3) 0.049(3) -0.002(3) 0.010(3) -0.016(3)
C27 0.046(4) 0.064(4) 0.042(3) 0.001(3) 0.013(3) -0.011(3)
C20 0.034(3) 0.031(3) 0.034(3) -0.005(2) -0.003(2) 0.000(2)
C19 0.042(3) 0.039(3) 0.035(3) -0.006(2) -0.011(2) -0.008(3)
C28 0.031(3) 0.052(3) 0.044(3) 0.012(2) 0.005(2) -0.001(3)
C23 0.042(3) 0.033(3) 0.051(3) 0.003(2) 0.004(3) -0.018(3)
C18 0.043(4) 0.055(4) 0.030(3) -0.008(2) -0.007(2) -0.001(3)
C33 0.039(4) 0.041(3) 0.047(3) 0.015(2) 0.010(3) 0.010(3)
C10 0.023(3) 0.061(4) 0.049(3) -0.001(3) 0.001(2) -0.002(3)
C30 0.038(4) 0.046(3) 0.057(3) 0.001(3) 0.007(3) 0.004(3)
C47 0.041(4) 0.062(4) 0.045(3) -0.009(3) 0.000(3) -0.011(3)
C36A 0.033(3) 0.028(5) 0.037(3) -0.001(3) 0.006(2) 0.009(3)
C37A 0.042(3) 0.045(6) 0.046(3) 0.003(4) 0.007(3) 0.007(4)
C38A 0.054(4) 0.059(6) 0.049(3) 0.012(5) 0.005(3) 0.008(5)
C39A 0.031(4) 0.080(9) 0.043(5) -0.010(6) -0.005(3) 0.018(6)
C40A 0.034(4) 0.056(5) 0.045(5) 0.003(4) 0.004(3) -0.004(4)
C41A 0.037(3) 0.040(4) 0.038(4) 0.009(3) -0.006(3) -0.002(3)
C36B 0.033(3) 0.028(5) 0.037(3) -0.001(3) 0.006(2) 0.009(3)
C37B 0.042(3) 0.045(6) 0.046(3) 0.003(4) 0.007(3) 0.007(4)
C38B 0.054(4) 0.059(6) 0.049(3) 0.012(5) 0.005(3) 0.008(5)
C39B 0.031(4) 0.080(9) 0.043(5) -0.010(6) -0.005(3) 0.018(6)
C40B 0.034(4) 0.056(5) 0.045(5) 0.003(4) 0.004(3) -0.004(4)
C41B 0.037(3) 0.040(4) 0.038(4) 0.009(3) -0.006(3) -0.002(3)
C12 0.046(4) 0.077(4) 0.063(4) 0.015(3) 0.013(3) 0.017(3)
C45 0.040(4) 0.101(5) 0.040(3) -0.007(3) -0.006(3) -0.003(4)
C11 0.041(4) 0.087(5) 0.053(3) -0.004(3) 0.015(3) -0.011(3)
C5 0.032(3) 0.076(4) 0.055(3) -0.008(3) 0.005(3) -0.023(3)
C9 0.078(5) 0.036(3) 0.107(5) -0.011(3) 0.037(4) 0.008(3)
C26 0.040(4) 0.056(4) 0.052(3) -0.007(3) 0.016(3) -0.001(3)
C34 0.071(5) 0.045(4) 0.071(4) 0.004(3) 0.024(3) 0.013(3)
C44 0.047(4) 0.089(5) 0.042(3) -0.005(3) 0.002(3) 0.024(4)
C4 0.052(4) 0.072(4) 0.062(4) -0.024(3) 0.008(3) -0.028(4)
C3 0.050(4) 0.054(4) 0.063(4) -0.020(3) 0.017(3) -0.020(3)
C35 0.048(4) 0.065(4) 0.069(4) 0.017(3) 0.019(3) 0.013(3)
C46 0.056(4) 0.072(4) 0.050(3) -0.015(3) -0.001(3) -0.024(4)
C32 0.063(4) 0.061(4) 0.067(4) 0.005(3) 0.016(3) 0.012(3)
C48A 0.032(4) 0.032(3) 0.032(3) 0.004(3) 0.002(3) 0.007(3)
C49A 0.052(7) 0.030(3) 0.039(4) -0.003(3) -0.005(4) 0.007(4)
C50A 0.061(5) 0.043(4) 0.061(5) -0.003(4) -0.013(4) 0.014(4)
C51A 0.050(5) 0.060(5) 0.050(4) -0.023(4) -0.011(4) 0.021(4)
C52A 0.056(4) 0.068(5) 0.042(4) -0.007(4) -0.003(3) 0.016(4)
C53A 0.041(4) 0.054(5) 0.038(3) -0.002(4) 0.004(3) 0.017(4)
C48B 0.032(4) 0.032(3) 0.032(3) 0.004(3) 0.002(3) 0.007(3)
C49B 0.052(7) 0.030(3) 0.039(4) -0.003(3) -0.005(4) 0.007(4)
C50B 0.061(5) 0.043(4) 0.061(5) -0.003(4) -0.013(4) 0.014(4)
C51B 0.050(5) 0.060(5) 0.050(4) -0.023(4) -0.011(4) 0.021(4)
C52B 0.056(4) 0.068(5) 0.042(4) -0.007(4) -0.003(3) 0.016(4)
C53B 0.041(4) 0.054(5) 0.038(3) -0.002(4) 0.004(3) 0.017(4)
C31 0.038(4) 0.074(5) 0.117(5) 0.006(4) -0.004(4) 0.004(4)
C8 0.046(4) 0.075(5) 0.088(4) 0.012(4) 0.006(3) -0.008(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.914(3) . ?
Fe1 C21 1.958(5) . ?
Fe1 C13 1.965(5) . ?
Fe1 Si2 2.3389(18) . ?
Fe1 Si3 2.369(3) . ?
Fe1 Si1 2.391(3) . ?
Fe1 H999 1.29(5) . ?
Si1 C36B 1.941(7) . ?
Si1 C36A 1.958(7) . ?
Si1 H55 1.46(3) . ?
Si1 H54 1.38(4) . ?
Si2 C42 1.911(5) . ?
Si2 H57 1.43(3) . ?
Si2 H56 1.49(4) . ?
Si2 H999 1.92(5) . ?
Si3 C48A 1.930(5) . ?
Si3 C48B 1.966(7) . ?
Si3 H58 1.43(4) . ?
Si3 H59 1.44(4) . ?
C13 N1 1.391(5) . ?
C13 N2 1.410(5) . ?
N1 C14 1.400(5) . ?
N1 C1 1.465(5) . ?
N5 C21 1.397(5) . ?
N5 C23 1.404(5) . ?
N5 C24 1.448(5) . ?
N2 C16 1.403(5) . ?
N2 C15 1.407(5) . ?
N4 C20 1.397(5) . ?
N4 C22 1.402(6) . ?
N4 C21 1.409(5) . ?
N3 C20 1.358(5) . ?
N3 C16 1.360(5) . ?
C15 C14 1.339(6) . ?
C15 H15 0.9500 . ?
C29 C28 1.393(6) . ?
C29 C24 1.417(6) . ?
C29 C33 1.519(6) . ?
C24 C25 1.414(6) . ?
C43 C44 1.407(7) . ?
C43 C42 1.407(7) . ?
C43 H43 0.9500 . ?
C7 C2 1.534(7) . ?
C7 C8 1.541(7) . ?
C7 C9 1.548(7) . ?
C7 H7 1.0000 . ?
C6 C5 1.401(6) . ?
C6 C1 1.410(6) . ?
C6 C10 1.536(7) . ?
C1 C2 1.439(7) . ?
C17 C16 1.368(6) . ?
C17 C18 1.400(6) . ?
C17 H17 0.9500 . ?
C42 C47 1.406(6) . ?
C22 C23 1.332(6) . ?
C22 H22 0.9500 . ?
C25 C26 1.393(6) . ?
C25 C30 1.529(6) . ?
C14 H14 0.9500 . ?
C2 C3 1.394(6) . ?
C27 C28 1.389(7) . ?
C27 C26 1.397(7) . ?
C27 H27 0.9500 . ?
C20 C19 1.386(5) . ?
C19 C18 1.391(6) . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C23 H23 0.9500 . ?
C18 H18 0.9500 . ?
C33 C35 1.530(7) . ?
C33 C34 1.560(7) . ?
C33 H33 1.0000 . ?
C10 C12 1.541(7) . ?
C10 C11 1.553(6) . ?
C10 H10 1.0000 . ?
C30 C31 1.543(7) . ?
C30 C32 1.562(7) . ?
C30 H30 1.0000 . ?
C47 C46 1.393(7) . ?
C47 H47 0.9500 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C36B C37B 1.3900 . ?
C36B C41B 1.3900 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C45 C46 1.384(7) . ?
C45 C44 1.385(7) . ?
C45 H45 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 C4 1.396(7) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C26 H26 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44 0.9500 . ?
C4 C3 1.387(7) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 H46 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C48A C49A 1.3900 . ?
C48A C53A 1.3900 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C48B C49B 1.3900 . ?
C48B C53B 1.3900 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9500 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B H53B 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
N3 Fe1 C21 79.79(17) . . ?
N3 Fe1 C13 80.60(17) . . ?
C21 Fe1 C13 160.36(17) . . ?
N3 Fe1 Si2 160.20(11) . . ?
C21 Fe1 Si2 102.28(14) . . ?
C13 Fe1 Si2 96.56(15) . . ?
N3 Fe1 Si3 84.91(12) . . ?
C21 Fe1 Si3 89.51(18) . . ?
C13 Fe1 Si3 87.63(17) . . ?
Si2 Fe1 Si3 114.67(8) . . ?
N3 Fe1 Si1 85.14(13) . . ?
C21 Fe1 Si1 90.75(18) . . ?
C13 Fe1 Si1 88.72(17) . . ?
Si2 Fe1 Si1 75.18(9) . . ?
Si3 Fe1 Si1 169.83(5) . . ?
N3 Fe1 H999 144(2) . . ?
C21 Fe1 H999 93(2) . . ?
C13 Fe1 H999 103(2) . . ?
Si2 Fe1 H999 55(2) . . ?
Si3 Fe1 H999 60(2) . . ?
Si1 Fe1 H999 130(2) . . ?
C36B Si1 C36A 5.6(10) . . ?
C36B Si1 Fe1 118.1(7) . . ?
C36A Si1 Fe1 114.0(8) . . ?
C36B Si1 H55 102.4(16) . . ?
C36A Si1 H55 102.3(16) . . ?
Fe1 Si1 H55 119.7(13) . . ?
C36B Si1 H54 95.2(18) . . ?
C36A Si1 H54 100.5(18) . . ?
Fe1 Si1 H54 111.4(18) . . ?
H55 Si1 H54 107(2) . . ?
C42 Si2 Fe1 124.07(16) . . ?
C42 Si2 H57 100.8(13) . . ?
Fe1 Si2 H57 111.6(12) . . ?
C42 Si2 H56 100.2(14) . . ?
Fe1 Si2 H56 113.5(12) . . ?
H57 Si2 H56 104.4(18) . . ?
C42 Si2 H999 93.0(15) . . ?
Fe1 Si2 H999 33.4(15) . . ?
H57 Si2 H999 111.3(18) . . ?
H56 Si2 H999 138.8(19) . . ?
C48A Si3 C48B 11.3(6) . . ?
C48A Si3 Fe1 117.3(4) . . ?
C48B Si3 Fe1 112.9(5) . . ?
C48A Si3 H58 107.0(14) . . ?
C48B Si3 H58 102.0(15) . . ?
Fe1 Si3 H58 117.7(14) . . ?
C48A Si3 H59 95.6(16) . . ?
C48B Si3 H59 106.7(16) . . ?
Fe1 Si3 H59 113.4(16) . . ?
H58 Si3 H59 103(2) . . ?
N1 C13 N2 101.0(3) . . ?
N1 C13 Fe1 147.0(3) . . ?
N2 C13 Fe1 112.0(3) . . ?
C13 N1 C14 112.7(4) . . ?
C13 N1 C1 130.1(3) . . ?
C14 N1 C1 117.2(4) . . ?
C21 N5 C23 112.1(3) . . ?
C21 N5 C24 128.5(4) . . ?
C23 N5 C24 119.2(4) . . ?
C16 N2 C15 130.1(4) . . ?
C16 N2 C13 117.6(3) . . ?
C15 N2 C13 112.2(4) . . ?
C20 N4 C22 130.6(4) . . ?
C20 N4 C21 115.9(4) . . ?
C22 N4 C21 113.4(4) . . ?
C20 N3 C16 119.2(4) . . ?
C20 N3 Fe1 120.4(3) . . ?
C16 N3 Fe1 120.4(3) . . ?
C14 C15 N2 106.6(4) . . ?
C14 C15 H15 126.7 . . ?
N2 C15 H15 126.7 . . ?
N5 C21 N4 100.3(4) . . ?
N5 C21 Fe1 146.1(3) . . ?
N4 C21 Fe1 113.5(3) . . ?
C28 C29 C24 117.1(4) . . ?
C28 C29 C33 119.9(4) . . ?
C24 C29 C33 123.0(4) . . ?
C25 C24 C29 122.9(4) . . ?
C25 C24 N5 117.9(4) . . ?
C29 C24 N5 119.0(4) . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C2 C7 C8 111.2(4) . . ?
C2 C7 C9 114.5(4) . . ?
C8 C7 C9 107.7(4) . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C5 C6 C1 117.1(5) . . ?
C5 C6 C10 119.8(5) . . ?
C1 C6 C10 122.9(4) . . ?
C6 C1 C2 122.9(4) . . ?
C6 C1 N1 118.8(4) . . ?
C2 C1 N1 117.9(4) . . ?
C16 C17 C18 118.5(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N3 C16 C17 121.6(4) . . ?
N3 C16 N2 109.5(4) . . ?
C17 C16 N2 129.0(4) . . ?
C47 C42 C43 116.9(5) . . ?
C47 C42 Si2 120.2(4) . . ?
C43 C42 Si2 122.9(4) . . ?
C23 C22 N4 105.8(4) . . ?
C23 C22 H22 127.1 . . ?
N4 C22 H22 127.1 . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C30 119.1(5) . . ?
C24 C25 C30 123.2(4) . . ?
C15 C14 N1 107.5(4) . . ?
C15 C14 H14 126.3 . . ?
N1 C14 H14 126.3 . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 C7 120.6(5) . . ?
C1 C2 C7 122.6(4) . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N3 C20 C19 122.8(4) . . ?
N3 C20 N4 110.3(4) . . ?
C19 C20 N4 126.9(4) . . ?
C20 C19 C18 116.7(4) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
C27 C28 C29 120.8(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C22 C23 N5 108.3(4) . . ?
C22 C23 H23 125.8 . . ?
N5 C23 H23 125.8 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C29 C33 C35 115.0(4) . . ?
C29 C33 C34 112.1(4) . . ?
C35 C33 C34 108.8(4) . . ?
C29 C33 H33 106.8 . . ?
C35 C33 H33 106.8 . . ?
C34 C33 H33 106.8 . . ?
C6 C10 C12 114.2(4) . . ?
C6 C10 C11 109.0(4) . . ?
C12 C10 C11 109.9(4) . . ?
C6 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C25 C30 C31 111.5(4) . . ?
C25 C30 C32 113.5(4) . . ?
C31 C30 C32 109.9(5) . . ?
C25 C30 H30 107.2 . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C46 C47 C42 121.4(5) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C37A C36A C41A 120.0 . . ?
C37A C36A Si1 117.8(9) . . ?
C41A C36A Si1 122.2(9) . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C37B C36B C41B 120.0 . . ?
C37B C36B Si1 115.3(8) . . ?
C41B C36B Si1 124.6(8) . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C36B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C36B C41B H41B 120.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C45 C44 C43 119.0(5) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C46 C47 120.2(5) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C49A C48A C53A 120.0 . . ?
C49A C48A Si3 121.6(4) . . ?
C53A C48A Si3 118.3(4) . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C48A C53A H53A 120.0 . . ?
C49B C48B C53B 120.0 . . ?
C49B C48B Si3 123.3(7) . . ?
C53B C48B Si3 116.5(7) . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B C48B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C48B C53B H53B 120.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
N3 Fe1 Si1 C36B 26.4(7) . . . . ?
C21 Fe1 Si1 C36B -53.3(7) . . . . ?
C13 Fe1 Si1 C36B 107.1(7) . . . . ?
Si2 Fe1 Si1 C36B -155.8(7) . . . . ?
Si3 Fe1 Si1 C36B 38.1(8) . . . . ?
N3 Fe1 Si1 C36A 30.6(7) . . . . ?
C21 Fe1 Si1 C36A -49.1(7) . . . . ?
C13 Fe1 Si1 C36A 111.3(7) . . . . ?
Si2 Fe1 Si1 C36A -151.6(7) . . . . ?
Si3 Fe1 Si1 C36A 42.4(8) . . . . ?
N3 Fe1 Si2 C42 -157.1(4) . . . . ?
C21 Fe1 Si2 C42 109.0(2) . . . . ?
C13 Fe1 Si2 C42 -76.6(2) . . . . ?
Si3 Fe1 Si2 C42 13.78(19) . . . . ?
Si1 Fe1 Si2 C42 -163.54(18) . . . . ?
N3 Fe1 Si3 C48A -22.0(3) . . . . ?
C21 Fe1 Si3 C48A 57.8(3) . . . . ?
C13 Fe1 Si3 C48A -102.8(3) . . . . ?
Si2 Fe1 Si3 C48A 161.1(3) . . . . ?
Si1 Fe1 Si3 C48A -33.7(5) . . . . ?
N3 Fe1 Si3 C48B -33.5(5) . . . . ?
C21 Fe1 Si3 C48B 46.2(5) . . . . ?
C13 Fe1 Si3 C48B -114.3(5) . . . . ?
Si2 Fe1 Si3 C48B 149.6(5) . . . . ?
Si1 Fe1 Si3 C48B -45.3(6) . . . . ?
N3 Fe1 C13 N1 -176.1(6) . . . . ?
C21 Fe1 C13 N1 -172.8(5) . . . . ?
Si2 Fe1 C13 N1 23.7(6) . . . . ?
Si3 Fe1 C13 N1 -90.9(6) . . . . ?
Si1 Fe1 C13 N1 98.6(6) . . . . ?
N3 Fe1 C13 N2 1.0(3) . . . . ?
C21 Fe1 C13 N2 4.4(7) . . . . ?
Si2 Fe1 C13 N2 -159.2(3) . . . . ?
Si3 Fe1 C13 N2 86.2(3) . . . . ?
Si1 Fe1 C13 N2 -84.3(3) . . . . ?
N2 C13 N1 C14 -1.4(5) . . . . ?
Fe1 C13 N1 C14 175.9(5) . . . . ?
N2 C13 N1 C1 -179.6(4) . . . . ?
Fe1 C13 N1 C1 -2.3(9) . . . . ?
N1 C13 N2 C16 177.6(3) . . . . ?
Fe1 C13 N2 C16 -0.8(5) . . . . ?
N1 C13 N2 C15 1.4(4) . . . . ?
Fe1 C13 N2 C15 -177.0(3) . . . . ?
C21 Fe1 N3 C20 -1.4(3) . . . . ?
C13 Fe1 N3 C20 177.5(4) . . . . ?
Si2 Fe1 N3 C20 -99.3(4) . . . . ?
Si3 Fe1 N3 C20 89.1(3) . . . . ?
Si1 Fe1 N3 C20 -93.0(3) . . . . ?
C21 Fe1 N3 C16 179.9(3) . . . . ?
C13 Fe1 N3 C16 -1.2(3) . . . . ?
Si2 Fe1 N3 C16 82.0(5) . . . . ?
Si3 Fe1 N3 C16 -89.7(3) . . . . ?
Si1 Fe1 N3 C16 88.3(3) . . . . ?
C16 N2 C15 C14 -176.5(4) . . . . ?
C13 N2 C15 C14 -0.9(5) . . . . ?
C23 N5 C21 N4 -0.3(5) . . . . ?
C24 N5 C21 N4 -176.0(4) . . . . ?
C23 N5 C21 Fe1 -179.9(5) . . . . ?
C24 N5 C21 Fe1 4.4(9) . . . . ?
C20 N4 C21 N5 177.9(4) . . . . ?
C22 N4 C21 N5 0.2(5) . . . . ?
C20 N4 C21 Fe1 -2.3(5) . . . . ?
C22 N4 C21 Fe1 179.9(3) . . . . ?
N3 Fe1 C21 N5 -178.5(6) . . . . ?
C13 Fe1 C21 N5 178.2(5) . . . . ?
Si2 Fe1 C21 N5 -18.6(6) . . . . ?
Si3 Fe1 C21 N5 96.6(6) . . . . ?
Si1 Fe1 C21 N5 -93.6(6) . . . . ?
N3 Fe1 C21 N4 1.9(3) . . . . ?
C13 Fe1 C21 N4 -1.4(7) . . . . ?
Si2 Fe1 C21 N4 161.8(3) . . . . ?
Si3 Fe1 C21 N4 -83.0(3) . . . . ?
Si1 Fe1 C21 N4 86.8(3) . . . . ?
C28 C29 C24 C25 0.0(7) . . . . ?
C33 C29 C24 C25 -180.0(4) . . . . ?
C28 C29 C24 N5 -174.7(4) . . . . ?
C33 C29 C24 N5 5.3(6) . . . . ?
C21 N5 C24 C25 93.2(6) . . . . ?
C23 N5 C24 C25 -82.3(5) . . . . ?
C21 N5 C24 C29 -91.8(6) . . . . ?
C23 N5 C24 C29 92.7(5) . . . . ?
C5 C6 C1 C2 2.6(7) . . . . ?
C10 C6 C1 C2 -172.5(4) . . . . ?
C5 C6 C1 N1 174.7(4) . . . . ?
C10 C6 C1 N1 -0.4(6) . . . . ?
C13 N1 C1 C6 93.3(6) . . . . ?
C14 N1 C1 C6 -84.7(5) . . . . ?
C13 N1 C1 C2 -94.2(6) . . . . ?
C14 N1 C1 C2 87.7(5) . . . . ?
C20 N3 C16 C17 1.5(6) . . . . ?
Fe1 N3 C16 C17 -179.7(3) . . . . ?
C20 N3 C16 N2 -177.6(4) . . . . ?
Fe1 N3 C16 N2 1.1(5) . . . . ?
C18 C17 C16 N3 -1.0(7) . . . . ?
C18 C17 C16 N2 178.0(4) . . . . ?
C15 N2 C16 N3 175.3(4) . . . . ?
C13 N2 C16 N3 -0.2(5) . . . . ?
C15 N2 C16 C17 -3.8(8) . . . . ?
C13 N2 C16 C17 -179.2(4) . . . . ?
C44 C43 C42 C47 0.9(7) . . . . ?
C44 C43 C42 Si2 -175.7(4) . . . . ?
Fe1 Si2 C42 C47 146.5(3) . . . . ?
Fe1 Si2 C42 C43 -37.0(4) . . . . ?
C20 N4 C22 C23 -177.3(5) . . . . ?
C21 N4 C22 C23 0.0(6) . . . . ?
C29 C24 C25 C26 -0.5(7) . . . . ?
N5 C24 C25 C26 174.2(4) . . . . ?
C29 C24 C25 C30 179.0(4) . . . . ?
N5 C24 C25 C30 -6.3(6) . . . . ?
N2 C15 C14 N1 -0.1(5) . . . . ?
C13 N1 C14 C15 1.0(5) . . . . ?
C1 N1 C14 C15 179.4(4) . . . . ?
C6 C1 C2 C3 -2.2(7) . . . . ?
N1 C1 C2 C3 -174.3(4) . . . . ?
C6 C1 C2 C7 174.7(4) . . . . ?
N1 C1 C2 C7 2.6(6) . . . . ?
C8 C7 C2 C3 83.9(6) . . . . ?
C9 C7 C2 C3 -38.4(6) . . . . ?
C8 C7 C2 C1 -92.9(5) . . . . ?
C9 C7 C2 C1 144.8(4) . . . . ?
C16 N3 C20 C19 -0.8(6) . . . . ?
Fe1 N3 C20 C19 -179.6(3) . . . . ?
C16 N3 C20 N4 179.2(4) . . . . ?
Fe1 N3 C20 N4 0.4(5) . . . . ?
C22 N4 C20 N3 178.5(4) . . . . ?
C21 N4 C20 N3 1.3(5) . . . . ?
C22 N4 C20 C19 -1.5(8) . . . . ?
C21 N4 C20 C19 -178.7(4) . . . . ?
N3 C20 C19 C18 -0.4(7) . . . . ?
N4 C20 C19 C18 179.6(4) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C24 C29 C28 C27 0.7(7) . . . . ?
C33 C29 C28 C27 -179.3(4) . . . . ?
N4 C22 C23 N5 -0.1(5) . . . . ?
C21 N5 C23 C22 0.3(6) . . . . ?
C24 N5 C23 C22 176.5(4) . . . . ?
C20 C19 C18 C17 0.9(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C28 C29 C33 C35 -28.9(6) . . . . ?
C24 C29 C33 C35 151.1(4) . . . . ?
C28 C29 C33 C34 96.0(5) . . . . ?
C24 C29 C33 C34 -84.0(5) . . . . ?
C5 C6 C10 C12 53.3(6) . . . . ?
C1 C6 C10 C12 -131.7(5) . . . . ?
C5 C6 C10 C11 -70.0(6) . . . . ?
C1 C6 C10 C11 105.0(5) . . . . ?
C26 C25 C30 C31 -84.0(6) . . . . ?
C24 C25 C30 C31 96.5(6) . . . . ?
C26 C25 C30 C32 40.9(6) . . . . ?
C24 C25 C30 C32 -138.7(5) . . . . ?
C43 C42 C47 C46 -1.2(7) . . . . ?
Si2 C42 C47 C46 175.5(4) . . . . ?
C36B Si1 C36A C37A 24(16) . . . . ?
Fe1 Si1 C36A C37A -113.7(10) . . . . ?
C36B Si1 C36A C41A -157(18) . . . . ?
Fe1 Si1 C36A C41A 65.7(13) . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
Si1 C36A C37A C38A 179.4(19) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
Si1 C36A C41A C40A -179(2) . . . . ?
C36A Si1 C36B C37B -160(18) . . . . ?
Fe1 Si1 C36B C37B -116.2(8) . . . . ?
C36A Si1 C36B C41B 19(16) . . . . ?
Fe1 Si1 C36B C41B 63.1(13) . . . . ?
C41B C36B C37B C38B 0.0 . . . . ?
Si1 C36B C37B C38B 179.3(17) . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C36B 0.0 . . . . ?
C37B C36B C41B C40B 0.0 . . . . ?
Si1 C36B C41B C40B -179.3(19) . . . . ?
C1 C6 C5 C4 -1.1(7) . . . . ?
C10 C6 C5 C4 174.2(5) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C30 C25 C26 C27 -179.2(5) . . . . ?
C28 C27 C26 C25 0.4(8) . . . . ?
C46 C45 C44 C43 0.3(8) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C6 C5 C4 C3 -0.8(8) . . . . ?
C5 C4 C3 C2 1.3(8) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C7 C2 C3 C4 -176.8(5) . . . . ?
C44 C45 C46 C47 -0.6(8) . . . . ?
C42 C47 C46 C45 1.1(8) . . . . ?
C48B Si3 C48A C49A -21(4) . . . . ?
Fe1 Si3 C48A C49A -90.2(5) . . . . ?
C48B Si3 C48A C53A 163(5) . . . . ?
Fe1 Si3 C48A C53A 93.5(5) . . . . ?
C53A C48A C49A C50A 0.0 . . . . ?
Si3 C48A C49A C50A -176.2(8) . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C48A 0.0 . . . . ?
C49A C48A C53A C52A 0.0 . . . . ?
Si3 C48A C53A C52A 176.4(8) . . . . ?
C48A Si3 C48B C49B 167(5) . . . . ?
Fe1 Si3 C48B C49B -77.3(9) . . . . ?
C48A Si3 C48B C53B -8(4) . . . . ?
Fe1 Si3 C48B C53B 107.5(7) . . . . ?
C53B C48B C49B C50B 0.0 . . . . ?
Si3 C48B C49B C50B -175.0(12) . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C48B 0.0 . . . . ?
C49B C48B C53B C52B 0.0 . . . . ?
Si3 C48B C53B C52B 175.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.069

#==END

data_2b
_database_code_depnum_ccdc_archive 'CCDC 727077'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H73 Fe N5 Si3'
_chemical_formula_sum            'C58 H73 Fe N5 Si3'
_chemical_formula_weight         980.33

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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   14.6347(5)
_cell_length_b                   17.4275(7)
_cell_length_c                   20.4980(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.266(2)
_cell_angle_gamma                90.00
_cell_volume                     5227.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11820
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60685
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.59
_reflns_number_total             11952
_reflns_number_gt                7507
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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^)+(0.0426P)^2^+6.8336P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11952
_refine_ls_number_parameters     625
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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 0.3475(2) 0.45837(18) 0.18816(16) 0.0308(8) Uani 1 1 d . . .
C2 C 0.3660(2) 0.52624(18) 0.22300(16) 0.0331(8) Uani 1 1 d . . .
C3 C 0.2972(3) 0.5558(2) 0.26106(18) 0.0403(9) Uani 1 1 d . . .
H3 H 0.3085 0.6007 0.2862 0.048 Uiso 1 1 calc R . .
C4 C 0.2125(3) 0.5218(2) 0.26353(19) 0.0436(9) Uani 1 1 d . . .
H4 H 0.1670 0.5416 0.2919 0.052 Uiso 1 1 calc R . .
C5 C 0.1936(2) 0.4591(2) 0.22490(18) 0.0403(9) Uani 1 1 d . . .
H5 H 0.1338 0.4380 0.2251 0.048 Uiso 1 1 calc R . .
C6 C 0.2600(2) 0.42596(18) 0.18565(17) 0.0323(8) Uani 1 1 d . . .
C7 C 0.4556(3) 0.5689(2) 0.21451(18) 0.0420(9) Uani 1 1 d . . .
H7 H 0.5055 0.5299 0.2110 0.050 Uiso 1 1 calc R . .
C8 C 0.4800(3) 0.6231(2) 0.2701(2) 0.0556(12) Uani 1 1 d . . .
H8A H 0.4353 0.6650 0.2717 0.083 Uiso 1 1 calc R . .
H8B H 0.5411 0.6443 0.2630 0.083 Uiso 1 1 calc R . .
H8C H 0.4791 0.5949 0.3115 0.083 Uiso 1 1 calc R . .
C9 C 0.4545(3) 0.6156(2) 0.1516(2) 0.0660(13) Uani 1 1 d . . .
H9A H 0.4418 0.5816 0.1146 0.099 Uiso 1 1 calc R . .
H9B H 0.5140 0.6403 0.1456 0.099 Uiso 1 1 calc R . .
H9C H 0.4068 0.6550 0.1542 0.099 Uiso 1 1 calc R . .
C10 C 0.2340(2) 0.36136(19) 0.13988(17) 0.0366(8) Uani 1 1 d . . .
H10 H 0.2915 0.3384 0.1223 0.044 Uiso 1 1 calc R . .
C11 C 0.1794(3) 0.2976(2) 0.17278(19) 0.0446(9) Uani 1 1 d . . .
H11A H 0.2145 0.2770 0.2097 0.067 Uiso 1 1 calc R . .
H11B H 0.1674 0.2565 0.1413 0.067 Uiso 1 1 calc R . .
H11C H 0.1213 0.3184 0.1885 0.067 Uiso 1 1 calc R . .
C12 C 0.1784(3) 0.3937(2) 0.08205(18) 0.0448(10) Uani 1 1 d . . .
H12A H 0.1208 0.4150 0.0981 0.067 Uiso 1 1 calc R . .
H12B H 0.1655 0.3525 0.0508 0.067 Uiso 1 1 calc R . .
H12C H 0.2136 0.4342 0.0605 0.067 Uiso 1 1 calc R . .
C13 C 0.4839(2) 0.37257(17) 0.16700(15) 0.0265(7) Uani 1 1 d . . .
C14 C 0.4202(3) 0.4373(2) 0.08148(16) 0.0394(9) Uani 1 1 d . . .
H14 H 0.3807 0.4707 0.0580 0.047 Uiso 1 1 calc R . .
C15 C 0.4859(2) 0.3955(2) 0.05591(16) 0.0365(8) Uani 1 1 d . . .
H15 H 0.5026 0.3930 0.0112 0.044 Uiso 1 1 calc R . .
C16 C 0.5947(2) 0.30106(17) 0.10845(15) 0.0262(7) Uani 1 1 d . . .
C17 C 0.6459(2) 0.2739(2) 0.05641(16) 0.0334(8) Uani 1 1 d . . .
C18 C 0.7068(2) 0.2159(2) 0.07107(17) 0.0355(8) Uani 1 1 d . . .
H18 H 0.7427 0.1958 0.0365 0.043 Uiso 1 1 calc R . .
C19 C 0.7193(2) 0.1850(2) 0.13267(17) 0.0340(8) Uani 1 1 d . . .
C20 C 0.6670(2) 0.21816(17) 0.18146(16) 0.0272(7) Uani 1 1 d . . .
C21 C 0.6051(2) 0.24198(17) 0.28674(15) 0.0249(7) Uani 1 1 d . . .
C22 C 0.7170(2) 0.14806(19) 0.28362(17) 0.0339(8) Uani 1 1 d . . .
H22 H 0.7623 0.1140 0.2675 0.041 Uiso 1 1 calc R . .
C23 C 0.6894(2) 0.15492(18) 0.34458(18) 0.0346(8) Uani 1 1 d . . .
H23 H 0.7117 0.1261 0.3806 0.041 Uiso 1 1 calc R . .
C24 C 0.5875(2) 0.23721(18) 0.41012(16) 0.0302(8) Uani 1 1 d . . .
C25 C 0.6443(2) 0.28134(19) 0.44995(16) 0.0346(8) Uani 1 1 d . . .
C26 C 0.6090(3) 0.3064(2) 0.50882(17) 0.0444(10) Uani 1 1 d . . .
H26 H 0.6461 0.3367 0.5369 0.053 Uiso 1 1 calc R . .
C27 C 0.5219(3) 0.2886(2) 0.52736(19) 0.0500(10) Uani 1 1 d . . .
H27 H 0.4983 0.3083 0.5670 0.060 Uiso 1 1 calc R . .
C28 C 0.4684(3) 0.2421(2) 0.48862(18) 0.0456(10) Uani 1 1 d . . .
H28 H 0.4086 0.2291 0.5025 0.055 Uiso 1 1 calc R . .
C29 C 0.5003(2) 0.21384(19) 0.42980(17) 0.0359(8) Uani 1 1 d . . .
C30 C 0.7420(2) 0.3002(2) 0.43245(18) 0.0402(9) Uani 1 1 d . . .
H30 H 0.7497 0.2914 0.3846 0.048 Uiso 1 1 calc R . .
C31 C 0.7655(3) 0.3842(2) 0.4469(2) 0.0589(12) Uani 1 1 d . . .
H31A H 0.7226 0.4177 0.4236 0.088 Uiso 1 1 calc R . .
H31B H 0.8279 0.3950 0.4323 0.088 Uiso 1 1 calc R . .
H31C H 0.7610 0.3936 0.4939 0.088 Uiso 1 1 calc R . .
C32 C 0.8084(3) 0.2471(2) 0.4688(2) 0.0524(11) Uani 1 1 d . . .
H32A H 0.8023 0.2551 0.5159 0.079 Uiso 1 1 calc R . .
H32B H 0.8711 0.2587 0.4555 0.079 Uiso 1 1 calc R . .
H32C H 0.7942 0.1936 0.4581 0.079 Uiso 1 1 calc R . .
C33 C 0.4468(3) 0.1547(2) 0.3917(2) 0.0444(9) Uani 1 1 d . . .
H33 H 0.4576 0.1640 0.3442 0.053 Uiso 1 1 calc R . .
C34 C 0.3445(3) 0.1560(3) 0.4032(2) 0.0607(12) Uani 1 1 d . . .
H34A H 0.3319 0.1406 0.4482 0.091 Uiso 1 1 calc R . .
H34B H 0.3144 0.1203 0.3731 0.091 Uiso 1 1 calc R . .
H34C H 0.3212 0.2080 0.3958 0.091 Uiso 1 1 calc R . .
C35 C 0.4843(3) 0.0748(2) 0.4085(2) 0.0623(12) Uani 1 1 d . . .
H35A H 0.5495 0.0726 0.3979 0.093 Uiso 1 1 calc R . .
H35B H 0.4512 0.0359 0.3833 0.093 Uiso 1 1 calc R . .
H35C H 0.4762 0.0650 0.4552 0.093 Uiso 1 1 calc R . .
C36 C 0.6352(3) 0.3014(2) -0.01265(16) 0.0428(9) Uani 1 1 d . . .
H36A H 0.6794 0.2749 -0.0405 0.064 Uiso 1 1 calc R . .
H36B H 0.6464 0.3568 -0.0144 0.064 Uiso 1 1 calc R . .
H36C H 0.5731 0.2905 -0.0281 0.064 Uiso 1 1 calc R . .
C37 C 0.7842(3) 0.1192(2) 0.14216(19) 0.0505(11) Uani 1 1 d . . .
H37A H 0.8337 0.1349 0.1717 0.076 Uiso 1 1 calc R . .
H37B H 0.8099 0.1043 0.1000 0.076 Uiso 1 1 calc R . .
H37C H 0.7515 0.0756 0.1610 0.076 Uiso 1 1 calc R . .
C38A C 0.7265(3) 0.4173(3) 0.1819(2) 0.0287(9) Uani 0.579(4) 1 d PG A 1
C39A C 0.8099(3) 0.3833(3) 0.1674(2) 0.0687(10) Uani 0.579(4) 1 d PG A 1
C40A C 0.8539(3) 0.4010(3) 0.1094(3) 0.0687(10) Uani 0.579(4) 1 d PG A 1
H40A H 0.9109 0.3778 0.0994 0.082 Uiso 0.579(4) 1 calc PR A 1
C41A C 0.8146(4) 0.4526(3) 0.0658(2) 0.0687(10) Uani 0.579(4) 1 d PG A 1
H41A H 0.8447 0.4647 0.0262 0.082 Uiso 0.579(4) 1 calc PR A 1
C42A C 0.7312(4) 0.4866(3) 0.0803(2) 0.0687(10) Uani 0.579(4) 1 d PG A 1
H42A H 0.7043 0.5219 0.0506 0.082 Uiso 0.579(4) 1 calc PR A 1
C43A C 0.6871(3) 0.4689(3) 0.1383(3) 0.0687(10) Uani 0.579(4) 1 d PG A 1
H43A H 0.6301 0.4921 0.1483 0.082 Uiso 0.579(4) 1 calc PR A 1
C44A C 0.8504(6) 0.3285(5) 0.2140(6) 0.088(3) Uani 0.579(4) 1 d P A 1
H44A H 0.8761 0.3566 0.2513 0.132 Uiso 0.579(4) 1 calc PR A 1
H44B H 0.8990 0.2995 0.1925 0.132 Uiso 0.579(4) 1 calc PR A 1
H44C H 0.8032 0.2931 0.2293 0.132 Uiso 0.579(4) 1 calc PR A 1
C38B C 0.7536(4) 0.3903(4) 0.2063(3) 0.0287(9) Uani 0.421(4) 1 d PG A 2
C39B C 0.8160(5) 0.3420(4) 0.2370(3) 0.0687(10) Uani 0.421(4) 1 d PG A 2
H39B H 0.8032 0.3222 0.2791 0.082 Uiso 0.421(4) 1 calc PR A 2
C40B C 0.8970(4) 0.3226(4) 0.2060(4) 0.0687(10) Uani 0.421(4) 1 d PG A 2
H40B H 0.9396 0.2896 0.2270 0.082 Uiso 0.421(4) 1 calc PR A 2
C41B C 0.9157(4) 0.3515(4) 0.1443(4) 0.0687(10) Uani 0.421(4) 1 d PG A 2
H41B H 0.9711 0.3383 0.1231 0.082 Uiso 0.421(4) 1 calc PR A 2
C42B C 0.8534(5) 0.3998(5) 0.1135(3) 0.0687(10) Uani 0.421(4) 1 d PG A 2
H42B H 0.8662 0.4196 0.0714 0.082 Uiso 0.421(4) 1 calc PR A 2
C43B C 0.7723(5) 0.4192(4) 0.1445(3) 0.0687(10) Uani 0.421(4) 1 d PG A 2
C44B C 0.7067(7) 0.4707(6) 0.1176(5) 0.053(3) Uani 0.421(4) 1 d P A 2
H44D H 0.6478 0.4444 0.1132 0.079 Uiso 0.421(4) 1 calc PR A 2
H44E H 0.7273 0.4880 0.0747 0.079 Uiso 0.421(4) 1 calc PR A 2
H44F H 0.6999 0.5151 0.1466 0.079 Uiso 0.421(4) 1 calc PR A 2
C45A C 0.4887(5) 0.1225(4) 0.1813(3) 0.0287(9) Uani 0.608(3) 1 d P A 3
C46A C 0.5022(4) 0.0939(3) 0.1183(3) 0.0415(6) Uani 0.608(3) 1 d P A 3
C47A C 0.5446(5) 0.0225(4) 0.1086(4) 0.0415(6) Uani 0.608(3) 1 d P A 3
H47A H 0.5546 0.0037 0.0657 0.050 Uiso 0.608(3) 1 calc PR A 3
C48A C 0.5716(4) -0.0203(4) 0.1627(3) 0.0415(6) Uani 0.608(3) 1 d P A 3
H48A H 0.5991 -0.0690 0.1562 0.050 Uiso 0.608(3) 1 calc PR A 3
C49A C 0.5599(4) 0.0057(4) 0.2246(3) 0.0415(6) Uani 0.608(3) 1 d P A 3
H49A H 0.5785 -0.0239 0.2612 0.050 Uiso 0.608(3) 1 calc PR A 3
C50A C 0.5194(6) 0.0775(4) 0.2320(4) 0.0415(6) Uani 0.608(3) 1 d P A 3
H50A H 0.5126 0.0967 0.2751 0.050 Uiso 0.608(3) 1 calc PR A 3
C51A C 0.4711(5) 0.1362(4) 0.0584(4) 0.0438(17) Uani 0.608(3) 1 d P A 3
H51A H 0.4086 0.1207 0.0473 0.066 Uiso 0.608(3) 1 calc PR A 3
H51B H 0.5118 0.1239 0.0220 0.066 Uiso 0.608(3) 1 calc PR A 3
H51C H 0.4727 0.1915 0.0667 0.066 Uiso 0.608(3) 1 calc PR A 3
C45B C 0.4771(8) 0.1372(7) 0.1586(5) 0.0287(9) Uani 0.392(3) 1 d P A 4
C46B C 0.5201(7) 0.0704(5) 0.1780(5) 0.0415(6) Uani 0.392(3) 1 d P A 4
C47B C 0.5567(8) 0.0216(7) 0.1314(5) 0.0415(6) Uani 0.392(3) 1 d P A 4
H47B H 0.5880 -0.0237 0.1445 0.050 Uiso 0.392(3) 1 calc PR A 4
C48B C 0.5473(7) 0.0391(5) 0.0650(5) 0.0415(6) Uani 0.392(3) 1 d P A 4
H48B H 0.5738 0.0064 0.0332 0.050 Uiso 0.392(3) 1 calc PR A 4
C49B C 0.5016(7) 0.1013(6) 0.0462(6) 0.0415(6) Uani 0.392(3) 1 d P A 4
H49B H 0.4923 0.1118 0.0012 0.050 Uiso 0.392(3) 1 calc PR A 4
C50B C 0.4683(8) 0.1495(6) 0.0926(6) 0.0415(6) Uani 0.392(3) 1 d P A 4
H50B H 0.4371 0.1944 0.0785 0.050 Uiso 0.392(3) 1 calc PR A 4
C51B C 0.5294(7) 0.0497(6) 0.2479(6) 0.041(3) Uani 0.392(3) 1 d P A 4
H51D H 0.5340 0.0966 0.2741 0.061 Uiso 0.392(3) 1 calc PR A 4
H51E H 0.5845 0.0186 0.2542 0.061 Uiso 0.392(3) 1 calc PR A 4
H51F H 0.4757 0.0203 0.2616 0.061 Uiso 0.392(3) 1 calc PR A 4
C52 C 0.3602(3) 0.3845(2) 0.36210(17) 0.0394(9) Uani 1 1 d . A .
C53 C 0.3347(3) 0.4293(2) 0.4166(2) 0.0491(10) Uani 1 1 d . . .
C54 C 0.2451(3) 0.4293(2) 0.4379(2) 0.0565(11) Uani 1 1 d . . .
H54 H 0.2291 0.4599 0.4745 0.068 Uiso 1 1 calc R . .
C55 C 0.1786(3) 0.3863(2) 0.4077(2) 0.0547(11) Uani 1 1 d . . .
H55 H 0.1174 0.3880 0.4229 0.066 Uiso 1 1 calc R . .
C56 C 0.2011(3) 0.3407(2) 0.3552(2) 0.0515(10) Uani 1 1 d . . .
H56 H 0.1561 0.3101 0.3341 0.062 Uiso 1 1 calc R . .
C57 C 0.2914(3) 0.3404(2) 0.33352(19) 0.0434(9) Uani 1 1 d . . .
H57 H 0.3066 0.3086 0.2976 0.052 Uiso 1 1 calc R . .
C58 C 0.4051(3) 0.4772(3) 0.4522(2) 0.0692(14) Uani 1 1 d . . .
H58A H 0.4280 0.5173 0.4230 0.104 Uiso 1 1 calc R . .
H58B H 0.4559 0.4443 0.4661 0.104 Uiso 1 1 calc R . .
H58C H 0.3770 0.5009 0.4905 0.104 Uiso 1 1 calc R . .
N1 N 0.41810(18) 0.42472(15) 0.14866(13) 0.0293(6) Uani 1 1 d . . .
N2 N 0.52585(18) 0.35566(14) 0.10771(12) 0.0275(6) Uani 1 1 d . . .
N3 N 0.60600(16) 0.27450(14) 0.16959(12) 0.0236(6) Uani 1 1 d . . .
N4 N 0.66630(17) 0.20088(14) 0.24774(13) 0.0276(6) Uani 1 1 d . . .
N5 N 0.62218(17) 0.21152(14) 0.34735(13) 0.0280(6) Uani 1 1 d . . .
Si1 Si 0.64939(6) 0.40411(5) 0.25641(5) 0.0304(2) Uani 1 1 d . . .
Si2 Si 0.43125(6) 0.21645(5) 0.20787(5) 0.0317(2) Uani 1 1 d . . .
Si3 Si 0.47942(7) 0.38925(5) 0.32707(5) 0.0334(2) Uani 1 1 d D . .
Fe1 Fe 0.53263(3) 0.31405(2) 0.23854(2) 0.02300(12) Uani 1 1 d . A .
H2A H 0.376(3) 0.192(2) 0.2580(19) 0.067(12) Uiso 1 1 d . . .
H3B H 0.5391(18) 0.3799(18) 0.3798(11) 0.039(9) Uiso 1 1 d D . .
H3A H 0.484(2) 0.4667(7) 0.3116(14) 0.029(8) Uiso 1 1 d D . .
H2B H 0.371(3) 0.239(2) 0.1589(18) 0.061(12) Uiso 1 1 d . . .
H999 H 0.4495(19) 0.3257(16) 0.2866(14) 0.021(8) Uiso 1 1 d . . .
H1B H 0.699(3) 0.393(2) 0.313(2) 0.081(14) Uiso 1 1 d . . .
H1A H 0.626(3) 0.484(2) 0.260(2) 0.078(14) Uiso 1 1 d . . .

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 0.0317(18) 0.0257(17) 0.0349(19) 0.0025(14) -0.0045(15) 0.0095(14)
C2 0.039(2) 0.0267(18) 0.0338(19) 0.0031(14) -0.0131(16) 0.0079(15)
C3 0.050(2) 0.0263(19) 0.045(2) -0.0086(16) -0.0106(19) 0.0114(17)
C4 0.046(2) 0.034(2) 0.051(2) -0.0058(17) 0.0025(19) 0.0181(18)
C5 0.033(2) 0.0312(19) 0.057(2) -0.0017(17) -0.0010(18) 0.0072(16)
C6 0.0341(19) 0.0238(17) 0.0390(19) 0.0000(15) -0.0056(16) 0.0067(14)
C7 0.046(2) 0.0299(19) 0.050(2) -0.0001(17) -0.0080(19) 0.0002(17)
C8 0.058(3) 0.034(2) 0.074(3) -0.004(2) -0.020(2) -0.0030(19)
C9 0.082(3) 0.046(3) 0.069(3) 0.017(2) -0.011(3) -0.016(2)
C10 0.037(2) 0.0288(19) 0.044(2) -0.0020(16) -0.0078(17) 0.0042(15)
C11 0.046(2) 0.033(2) 0.055(2) -0.0027(17) -0.0066(19) -0.0014(17)
C12 0.048(2) 0.038(2) 0.048(2) -0.0033(18) -0.0128(19) 0.0056(18)
C13 0.0264(17) 0.0211(16) 0.0319(18) -0.0026(13) -0.0026(14) -0.0032(13)
C14 0.046(2) 0.043(2) 0.0287(19) 0.0066(16) -0.0073(17) 0.0061(18)
C15 0.045(2) 0.040(2) 0.0251(18) 0.0022(15) -0.0016(16) 0.0004(17)
C16 0.0263(16) 0.0234(17) 0.0289(17) -0.0027(13) 0.0037(14) -0.0058(13)
C17 0.0297(18) 0.037(2) 0.0334(19) -0.0056(15) 0.0025(15) -0.0064(15)
C18 0.0245(17) 0.045(2) 0.038(2) -0.0114(16) 0.0084(15) -0.0028(16)
C19 0.0222(16) 0.0372(19) 0.043(2) -0.0099(17) -0.0016(15) 0.0007(15)
C20 0.0203(16) 0.0243(16) 0.0372(19) -0.0044(14) 0.0006(14) -0.0027(13)
C21 0.0211(16) 0.0219(16) 0.0319(18) 0.0006(13) -0.0011(14) -0.0043(13)
C22 0.0258(18) 0.0331(19) 0.043(2) 0.0011(16) -0.0002(16) 0.0071(15)
C23 0.0342(19) 0.0244(17) 0.045(2) 0.0047(15) -0.0024(17) 0.0066(15)
C24 0.0374(19) 0.0231(17) 0.0302(18) 0.0063(14) -0.0005(15) 0.0063(14)
C25 0.045(2) 0.0262(18) 0.0320(19) 0.0116(15) -0.0061(16) 0.0030(16)
C26 0.067(3) 0.036(2) 0.0295(19) 0.0049(16) -0.0074(19) 0.0053(19)
C27 0.071(3) 0.047(2) 0.033(2) 0.0031(18) 0.008(2) 0.016(2)
C28 0.046(2) 0.051(2) 0.040(2) 0.0125(19) 0.0114(19) 0.0119(19)
C29 0.038(2) 0.0296(18) 0.040(2) 0.0111(16) 0.0071(16) 0.0068(15)
C30 0.046(2) 0.038(2) 0.037(2) 0.0039(16) -0.0051(17) -0.0076(17)
C31 0.076(3) 0.050(3) 0.050(3) 0.004(2) -0.011(2) -0.020(2)
C32 0.045(2) 0.054(3) 0.058(3) 0.003(2) -0.013(2) -0.0060(19)
C33 0.040(2) 0.046(2) 0.047(2) 0.0047(18) 0.0106(18) -0.0077(18)
C34 0.043(2) 0.074(3) 0.065(3) 0.015(2) 0.009(2) -0.011(2)
C35 0.061(3) 0.036(2) 0.090(3) 0.006(2) 0.018(3) -0.013(2)
C36 0.051(2) 0.047(2) 0.0307(19) -0.0039(17) 0.0103(17) -0.0020(18)
C37 0.042(2) 0.062(3) 0.048(2) -0.013(2) 0.0004(19) 0.025(2)
C38A 0.023(2) 0.027(2) 0.036(3) -0.0011(18) -0.004(2) -0.0054(16)
C39A 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C40A 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C41A 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C42A 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C43A 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C44A 0.061(6) 0.054(6) 0.147(10) -0.002(6) -0.006(6) -0.022(5)
C38B 0.023(2) 0.027(2) 0.036(3) -0.0011(18) -0.004(2) -0.0054(16)
C39B 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C40B 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C41B 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C42B 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C43B 0.066(2) 0.069(2) 0.071(2) -0.0327(16) 0.0184(16) -0.0385(16)
C44B 0.055(7) 0.049(6) 0.054(7) 0.000(5) 0.011(5) -0.039(5)
C45A 0.023(2) 0.027(2) 0.036(3) -0.0011(18) -0.004(2) -0.0054(16)
C46A 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C47A 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C48A 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C49A 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C50A 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C51A 0.047(4) 0.039(4) 0.045(4) 0.008(4) -0.011(4) -0.008(3)
C45B 0.023(2) 0.027(2) 0.036(3) -0.0011(18) -0.004(2) -0.0054(16)
C46B 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C47B 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C48B 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C49B 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C50B 0.0434(14) 0.0336(13) 0.0473(16) -0.0041(13) -0.0040(14) 0.0060(11)
C51B 0.030(5) 0.027(6) 0.065(8) -0.008(5) -0.016(5) -0.003(5)
C52 0.049(2) 0.033(2) 0.036(2) 0.0024(16) 0.0008(18) 0.0065(17)
C53 0.059(3) 0.040(2) 0.048(2) -0.0048(19) 0.012(2) 0.0048(19)
C54 0.066(3) 0.050(3) 0.054(3) -0.004(2) 0.023(2) 0.012(2)
C55 0.048(3) 0.053(3) 0.064(3) 0.005(2) 0.019(2) 0.006(2)
C56 0.042(2) 0.057(3) 0.056(3) 0.003(2) 0.005(2) 0.0047(19)
C57 0.041(2) 0.047(2) 0.042(2) -0.0003(18) 0.0069(18) 0.0048(18)
C58 0.083(4) 0.063(3) 0.061(3) -0.026(2) 0.018(3) -0.004(3)
N1 0.0303(15) 0.0258(14) 0.0316(15) 0.0029(12) -0.0023(12) 0.0054(12)
N2 0.0326(15) 0.0244(14) 0.0254(14) -0.0002(11) -0.0012(12) 0.0000(12)
N3 0.0211(13) 0.0214(13) 0.0282(14) -0.0028(11) 0.0030(11) -0.0028(11)
N4 0.0231(14) 0.0267(15) 0.0329(15) -0.0006(12) 0.0012(12) 0.0019(11)
N5 0.0291(15) 0.0228(14) 0.0322(15) 0.0047(11) -0.0002(12) 0.0019(11)
Si1 0.0321(5) 0.0294(5) 0.0297(5) -0.0012(4) -0.0012(4) -0.0077(4)
Si2 0.0235(5) 0.0211(5) 0.0505(6) -0.0020(4) -0.0045(4) 0.0013(4)
Si3 0.0387(6) 0.0281(5) 0.0335(5) 0.0005(4) -0.0005(4) 0.0045(4)
Fe1 0.0222(2) 0.0190(2) 0.0278(2) 0.00014(19) 0.00050(18) 0.00045(18)

_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 C6 1.401(5) . ?
C1 C2 1.407(4) . ?
C1 N1 1.440(4) . ?
C2 C3 1.376(5) . ?
C2 C7 1.519(5) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.513(5) . ?
C7 C8 1.522(5) . ?
C7 C9 1.526(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(5) . ?
C10 C12 1.542(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.375(4) . ?
C13 N2 1.396(4) . ?
C13 Fe1 1.921(3) . ?
C14 C15 1.316(5) . ?
C14 N1 1.395(4) . ?
C14 H14 0.9500 . ?
C15 N2 1.395(4) . ?
C15 H15 0.9500 . ?
C16 N3 1.345(4) . ?
C16 N2 1.386(4) . ?
C16 C17 1.389(4) . ?
C17 C18 1.380(5) . ?
C17 C36 1.502(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 C37 1.501(5) . ?
C20 N3 1.349(4) . ?
C20 N4 1.392(4) . ?
C21 N5 1.373(4) . ?
C21 N4 1.400(4) . ?
C21 Fe1 1.916(3) . ?
C22 C23 1.320(5) . ?
C22 N4 1.390(4) . ?
C22 H22 0.9500 . ?
C23 N5 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 C29 1.402(5) . ?
C24 N5 1.456(4) . ?
C25 C26 1.386(5) . ?
C25 C30 1.512(5) . ?
C26 C27 1.366(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C33 1.510(5) . ?
C30 C31 1.532(5) . ?
C30 C32 1.532(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(5) . ?
C33 C35 1.534(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C38A Si1 1.917(4) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.475(10) . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C38B Si1 1.859(5) . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.423(12) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A C50A 1.376(10) . ?
C45A C46A 1.399(9) . ?
C45A Si2 1.921(7) . ?
C46A C47A 1.404(9) . ?
C46A C51A 1.501(9) . ?
C47A C48A 1.393(9) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.358(9) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.394(9) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C45B C50B 1.376(15) . ?
C45B C46B 1.382(14) . ?
C45B Si2 1.839(12) . ?
C46B C47B 1.388(15) . ?
C46B C51B 1.483(15) . ?
C47B C48B 1.402(14) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.329(14) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.361(15) . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52 C57 1.394(5) . ?
C52 C53 1.414(5) . ?
C52 Si3 1.892(4) . ?
C53 C54 1.385(6) . ?
C53 C58 1.511(6) . ?
C54 C55 1.373(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N3 Fe1 1.908(2) . ?
Si1 Fe1 2.3475(10) . ?
Si1 H1B 1.38(4) . ?
Si1 H1A 1.44(4) . ?
Si2 Fe1 2.3412(10) . ?
Si2 H2A 1.38(4) . ?
Si2 H2B 1.39(4) . ?
Si3 Fe1 2.3727(11) . ?
Si3 H3B 1.396(10) . ?
Si3 H3A 1.388(10) . ?
Si3 H999 1.45(3) . ?
Fe1 H999 1.58(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 122.1(3) . . ?
C6 C1 N1 118.3(3) . . ?
C2 C1 N1 119.4(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 121.1(3) . . ?
C1 C2 C7 121.1(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C10 119.6(3) . . ?
C1 C6 C10 123.4(3) . . ?
C2 C7 C8 114.6(3) . . ?
C2 C7 C9 110.6(3) . . ?
C8 C7 C9 107.7(3) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.4(3) . . ?
C6 C10 C12 109.6(3) . . ?
C11 C10 C12 109.3(3) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 102.2(3) . . ?
N1 C13 Fe1 144.8(3) . . ?
N2 C13 Fe1 112.9(2) . . ?
C15 C14 N1 109.0(3) . . ?
C15 C14 H14 125.5 . . ?
N1 C14 H14 125.5 . . ?
C14 C15 N2 106.1(3) . . ?
C14 C15 H15 127.0 . . ?
N2 C15 H15 127.0 . . ?
N3 C16 N2 109.4(3) . . ?
N3 C16 C17 122.3(3) . . ?
N2 C16 C17 128.3(3) . . ?
C18 C17 C16 115.6(3) . . ?
C18 C17 C36 120.2(3) . . ?
C16 C17 C36 124.1(3) . . ?
C17 C18 C19 124.5(3) . . ?
C17 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C18 C19 C20 115.1(3) . . ?
C18 C19 C37 119.7(3) . . ?
C20 C19 C37 125.1(3) . . ?
N3 C20 C19 122.7(3) . . ?
N3 C20 N4 109.0(3) . . ?
C19 C20 N4 128.3(3) . . ?
N5 C21 N4 101.8(2) . . ?
N5 C21 Fe1 144.9(2) . . ?
N4 C21 Fe1 113.3(2) . . ?
C23 C22 N4 106.0(3) . . ?
C23 C22 H22 127.0 . . ?
N4 C22 H22 127.0 . . ?
C22 C23 N5 108.7(3) . . ?
C22 C23 H23 125.6 . . ?
N5 C23 H23 125.6 . . ?
C25 C24 C29 122.2(3) . . ?
C25 C24 N5 118.6(3) . . ?
C29 C24 N5 119.1(3) . . ?
C26 C25 C24 117.4(3) . . ?
C26 C25 C30 119.7(3) . . ?
C24 C25 C30 122.9(3) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 121.2(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 117.3(3) . . ?
C28 C29 C33 121.2(3) . . ?
C24 C29 C33 121.3(3) . . ?
C25 C30 C31 111.9(3) . . ?
C25 C30 C32 110.6(3) . . ?
C31 C30 C32 110.0(3) . . ?
C25 C30 H30 108.1 . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C34 114.7(3) . . ?
C29 C33 C35 108.6(3) . . ?
C34 C33 C35 109.3(3) . . ?
C29 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A Si1 129.8(3) . . ?
C43A C38A Si1 110.2(3) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C44A 119.2(5) . . ?
C40A C39A C44A 120.8(5) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B Si1 111.5(4) . . ?
C43B C38B Si1 128.4(4) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B C44B 123.5(6) . . ?
C38B C43B C44B 116.5(6) . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C50A C45A C46A 116.6(7) . . ?
C50A C45A Si2 114.4(6) . . ?
C46A C45A Si2 129.0(5) . . ?
C45A C46A C47A 120.7(6) . . ?
C45A C46A C51A 122.5(6) . . ?
C47A C46A C51A 116.8(6) . . ?
C48A C47A C46A 119.1(7) . . ?
C48A C47A H47A 120.5 . . ?
C46A C47A H47A 120.5 . . ?
C49A C48A C47A 121.9(6) . . ?
C49A C48A H48A 119.0 . . ?
C47A C48A H48A 119.0 . . ?
C48A C49A C50A 117.2(7) . . ?
C48A C49A H49A 121.4 . . ?
C50A C49A H49A 121.4 . . ?
C45A C50A C49A 124.5(8) . . ?
C45A C50A H50A 117.8 . . ?
C49A C50A H50A 117.8 . . ?
C50B C45B C46B 117.0(11) . . ?
C50B C45B Si2 113.0(8) . . ?
C46B C45B Si2 130.0(8) . . ?
C45B C46B C47B 119.7(10) . . ?
C45B C46B C51B 121.5(10) . . ?
C47B C46B C51B 118.8(9) . . ?
C46B C47B C48B 119.9(11) . . ?
C46B C47B H47B 120.1 . . ?
C48B C47B H47B 120.1 . . ?
C49B C48B C47B 120.4(10) . . ?
C49B C48B H48B 119.8 . . ?
C47B C48B H48B 119.8 . . ?
C48B C49B C50B 118.9(10) . . ?
C48B C49B H49B 120.6 . . ?
C50B C49B H49B 120.6 . . ?
C49B C50B C45B 124.0(10) . . ?
C49B C50B H50B 118.0 . . ?
C45B C50B H50B 118.0 . . ?
C57 C52 C53 116.3(4) . . ?
C57 C52 Si3 122.1(3) . . ?
C53 C52 Si3 121.5(3) . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 C58 119.5(4) . . ?
C52 C53 C58 120.3(4) . . ?
C55 C54 C53 121.8(4) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.7(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 118.7(4) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C52 C57 C56 123.2(4) . . ?
C52 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C13 N1 C14 110.8(3) . . ?
C13 N1 C1 128.2(3) . . ?
C14 N1 C1 120.7(3) . . ?
C16 N2 C15 130.7(3) . . ?
C16 N2 C13 117.3(3) . . ?
C15 N2 C13 111.9(3) . . ?
C16 N3 C20 119.8(3) . . ?
C16 N3 Fe1 119.9(2) . . ?
C20 N3 Fe1 120.3(2) . . ?
C22 N4 C20 130.8(3) . . ?
C22 N4 C21 112.2(3) . . ?
C20 N4 C21 117.0(2) . . ?
C21 N5 C23 111.2(3) . . ?
C21 N5 C24 128.2(3) . . ?
C23 N5 C24 120.1(3) . . ?
C38B Si1 Fe1 115.2(2) . . ?
C38A Si1 Fe1 112.73(15) . . ?
C38B Si1 H1B 91.4(18) . . ?
C38A Si1 H1B 112.6(18) . . ?
Fe1 Si1 H1B 114.6(18) . . ?
C38B Si1 H1A 110.8(17) . . ?
C38A Si1 H1A 94.1(17) . . ?
Fe1 Si1 H1A 118.8(17) . . ?
H1B Si1 H1A 102(2) . . ?
C45B Si2 Fe1 117.4(4) . . ?
C45A Si2 Fe1 114.7(2) . . ?
C45B Si2 H2A 113.5(17) . . ?
C45A Si2 H2A 102.3(16) . . ?
Fe1 Si2 H2A 113.2(16) . . ?
C45B Si2 H2B 92.5(16) . . ?
C45A Si2 H2B 108.0(16) . . ?
Fe1 Si2 H2B 112.9(16) . . ?
H2A Si2 H2B 105(2) . . ?
C52 Si3 Fe1 124.94(12) . . ?
C52 Si3 H3B 106.0(14) . . ?
Fe1 Si3 H3B 108.7(13) . . ?
C52 Si3 H3A 100.0(12) . . ?
Fe1 Si3 H3A 110.3(12) . . ?
H3B Si3 H3A 105.1(18) . . ?
C52 Si3 H999 84.7(11) . . ?
Fe1 Si3 H999 40.5(11) . . ?
H3B Si3 H999 122.7(17) . . ?
H3A Si3 H999 128.8(16) . . ?
N3 Fe1 C21 80.38(12) . . ?
N3 Fe1 C13 80.48(12) . . ?
C21 Fe1 C13 160.86(14) . . ?
N3 Fe1 Si2 84.07(8) . . ?
C21 Fe1 Si2 90.62(9) . . ?
C13 Fe1 Si2 87.02(9) . . ?
N3 Fe1 Si1 86.87(8) . . ?
C21 Fe1 Si1 87.53(9) . . ?
C13 Fe1 Si1 91.82(9) . . ?
Si2 Fe1 Si1 170.94(4) . . ?
N3 Fe1 Si3 162.55(8) . . ?
C21 Fe1 Si3 98.66(10) . . ?
C13 Fe1 Si3 99.70(10) . . ?
Si2 Fe1 Si3 113.37(4) . . ?
Si1 Fe1 Si3 75.68(4) . . ?
N3 Fe1 H999 160.9(10) . . ?
C21 Fe1 H999 100.9(10) . . ?
C13 Fe1 H999 97.0(10) . . ?
Si2 Fe1 H999 76.8(10) . . ?
Si1 Fe1 H999 112.2(10) . . ?
Si3 Fe1 H999 36.6(10) . . ?

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
C6 C1 C2 C3 7.1(5) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C7 -167.8(3) . . . . ?
N1 C1 C2 C7 6.1(4) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C7 C2 C3 C4 173.0(3) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C3 C4 C5 C6 3.7(6) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C10 -174.9(3) . . . . ?
C2 C1 C6 C5 -6.7(5) . . . . ?
N1 C1 C6 C5 179.2(3) . . . . ?
C2 C1 C6 C10 169.2(3) . . . . ?
N1 C1 C6 C10 -4.8(5) . . . . ?
C3 C2 C7 C8 25.4(5) . . . . ?
C1 C2 C7 C8 -159.8(3) . . . . ?
C3 C2 C7 C9 -96.6(4) . . . . ?
C1 C2 C7 C9 78.2(4) . . . . ?
C5 C6 C10 C11 -49.4(4) . . . . ?
C1 C6 C10 C11 134.7(3) . . . . ?
C5 C6 C10 C12 72.9(4) . . . . ?
C1 C6 C10 C12 -102.9(4) . . . . ?
N1 C14 C15 N2 0.1(4) . . . . ?
N3 C16 C17 C18 2.2(5) . . . . ?
N2 C16 C17 C18 -176.5(3) . . . . ?
N3 C16 C17 C36 179.6(3) . . . . ?
N2 C16 C17 C36 0.9(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C36 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 -1.9(5) . . . . ?
C17 C18 C19 C37 176.9(3) . . . . ?
C18 C19 C20 N3 2.4(5) . . . . ?
C37 C19 C20 N3 -176.4(3) . . . . ?
C18 C19 C20 N4 -178.3(3) . . . . ?
C37 C19 C20 N4 3.0(5) . . . . ?
N4 C22 C23 N5 -0.1(4) . . . . ?
C29 C24 C25 C26 -4.4(5) . . . . ?
N5 C24 C25 C26 178.7(3) . . . . ?
C29 C24 C25 C30 173.6(3) . . . . ?
N5 C24 C25 C30 -3.3(4) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C30 C25 C26 C27 -178.0(3) . . . . ?
C25 C26 C27 C28 2.8(6) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C24 -2.6(5) . . . . ?
C27 C28 C29 C33 171.8(3) . . . . ?
C25 C24 C29 C28 5.7(5) . . . . ?
N5 C24 C29 C28 -177.5(3) . . . . ?
C25 C24 C29 C33 -168.8(3) . . . . ?
N5 C24 C29 C33 8.1(5) . . . . ?
C26 C25 C30 C31 -45.0(4) . . . . ?
C24 C25 C30 C31 137.0(3) . . . . ?
C26 C25 C30 C32 78.0(4) . . . . ?
C24 C25 C30 C32 -99.9(4) . . . . ?
C28 C29 C33 C34 26.8(5) . . . . ?
C24 C29 C33 C34 -159.0(3) . . . . ?
C28 C29 C33 C35 -95.8(4) . . . . ?
C24 C29 C33 C35 78.4(4) . . . . ?
C43A C38A C39A C40A 0.0 . . . . ?
Si1 C38A C39A C40A 179.3(4) . . . . ?
C43A C38A C39A C44A -179.8(6) . . . . ?
Si1 C38A C39A C44A -0.5(7) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C44A C39A C40A C41A 179.8(7) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C38A 0.0 . . . . ?
C39A C38A C43A C42A 0.0 . . . . ?
Si1 C38A C43A C42A -179.4(3) . . . . ?
C43B C38B C39B C40B 0.0 . . . . ?
Si1 C38B C39B C40B 177.8(4) . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C38B 0.0 . . . . ?
C41B C42B C43B C44B 177.3(8) . . . . ?
C39B C38B C43B C42B 0.0 . . . . ?
Si1 C38B C43B C42B -177.4(5) . . . . ?
C39B C38B C43B C44B -177.5(8) . . . . ?
Si1 C38B C43B C44B 5.1(9) . . . . ?
C50A C45A C46A C47A 0.5(10) . . . . ?
Si2 C45A C46A C47A -178.8(6) . . . . ?
C50A C45A C46A C51A 179.2(7) . . . . ?
Si2 C45A C46A C51A -0.1(10) . . . . ?
C45A C46A C47A C48A 1.1(10) . . . . ?
C51A C46A C47A C48A -177.7(6) . . . . ?
C46A C47A C48A C49A -1.3(10) . . . . ?
C47A C48A C49A C50A 0.0(10) . . . . ?
C46A C45A C50A C49A -2.0(12) . . . . ?
Si2 C45A C50A C49A 177.4(6) . . . . ?
C48A C49A C50A C45A 1.8(12) . . . . ?
C50B C45B C46B C47B 3.7(16) . . . . ?
Si2 C45B C46B C47B -174.2(9) . . . . ?
C50B C45B C46B C51B -177.1(10) . . . . ?
Si2 C45B C46B C51B 5.0(17) . . . . ?
C45B C46B C47B C48B -2.0(17) . . . . ?
C51B C46B C47B C48B 178.8(9) . . . . ?
C46B C47B C48B C49B -1.7(16) . . . . ?
C47B C48B C49B C50B 3.4(16) . . . . ?
C48B C49B C50B C45B -1.6(18) . . . . ?
C46B C45B C50B C49B -2.0(18) . . . . ?
Si2 C45B C50B C49B 176.2(10) . . . . ?
C57 C52 C53 C54 -1.5(6) . . . . ?
Si3 C52 C53 C54 174.8(3) . . . . ?
C57 C52 C53 C58 178.1(4) . . . . ?
Si3 C52 C53 C58 -5.6(5) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C58 C53 C54 C55 -179.4(4) . . . . ?
C53 C54 C55 C56 1.0(7) . . . . ?
C54 C55 C56 C57 -0.9(6) . . . . ?
C53 C52 C57 C56 1.6(6) . . . . ?
Si3 C52 C57 C56 -174.6(3) . . . . ?
C55 C56 C57 C52 -0.5(6) . . . . ?
N2 C13 N1 C14 0.8(3) . . . . ?
Fe1 C13 N1 C14 -174.9(3) . . . . ?
N2 C13 N1 C1 174.3(3) . . . . ?
Fe1 C13 N1 C1 -1.3(6) . . . . ?
C15 C14 N1 C13 -0.6(4) . . . . ?
C15 C14 N1 C1 -174.7(3) . . . . ?
C6 C1 N1 C13 -97.4(4) . . . . ?
C2 C1 N1 C13 88.4(4) . . . . ?
C6 C1 N1 C14 75.5(4) . . . . ?
C2 C1 N1 C14 -98.7(4) . . . . ?
N3 C16 N2 C15 -175.5(3) . . . . ?
C17 C16 N2 C15 3.3(5) . . . . ?
N3 C16 N2 C13 0.5(4) . . . . ?
C17 C16 N2 C13 179.3(3) . . . . ?
C14 C15 N2 C16 176.5(3) . . . . ?
C14 C15 N2 C13 0.4(4) . . . . ?
N1 C13 N2 C16 -177.4(2) . . . . ?
Fe1 C13 N2 C16 -0.2(3) . . . . ?
N1 C13 N2 C15 -0.7(3) . . . . ?
Fe1 C13 N2 C15 176.6(2) . . . . ?
N2 C16 N3 C20 177.1(2) . . . . ?
C17 C16 N3 C20 -1.8(4) . . . . ?
N2 C16 N3 Fe1 -0.7(3) . . . . ?
C17 C16 N3 Fe1 -179.5(2) . . . . ?
C19 C20 N3 C16 -0.7(4) . . . . ?
N4 C20 N3 C16 179.9(2) . . . . ?
C19 C20 N3 Fe1 177.1(2) . . . . ?
N4 C20 N3 Fe1 -2.4(3) . . . . ?
C23 C22 N4 C20 -179.9(3) . . . . ?
C23 C22 N4 C21 -0.1(4) . . . . ?
N3 C20 N4 C22 -179.3(3) . . . . ?
C19 C20 N4 C22 1.2(5) . . . . ?
N3 C20 N4 C21 0.9(4) . . . . ?
C19 C20 N4 C21 -178.5(3) . . . . ?
N5 C21 N4 C22 0.3(3) . . . . ?
Fe1 C21 N4 C22 -179.0(2) . . . . ?
N5 C21 N4 C20 -179.8(2) . . . . ?
Fe1 C21 N4 C20 0.8(3) . . . . ?
N4 C21 N5 C23 -0.4(3) . . . . ?
Fe1 C21 N5 C23 178.5(3) . . . . ?
N4 C21 N5 C24 171.9(3) . . . . ?
Fe1 C21 N5 C24 -9.2(6) . . . . ?
C22 C23 N5 C21 0.4(4) . . . . ?
C22 C23 N5 C24 -172.7(3) . . . . ?
C25 C24 N5 C21 -100.5(4) . . . . ?
C29 C24 N5 C21 82.5(4) . . . . ?
C25 C24 N5 C23 71.2(4) . . . . ?
C29 C24 N5 C23 -105.8(3) . . . . ?
C39B C38B Si1 C38A -178.8(8) . . . . ?
C43B C38B Si1 C38A -1.2(6) . . . . ?
C39B C38B Si1 Fe1 -89.0(3) . . . . ?
C43B C38B Si1 Fe1 88.6(5) . . . . ?
C39A C38A Si1 C38B 5.1(6) . . . . ?
C43A C38A Si1 C38B -175.5(8) . . . . ?
C39A C38A Si1 Fe1 -96.0(3) . . . . ?
C43A C38A Si1 Fe1 83.4(2) . . . . ?
C50B C45B Si2 C45A -177(3) . . . . ?
C46B C45B Si2 C45A 1.0(11) . . . . ?
C50B C45B Si2 Fe1 -91.9(9) . . . . ?
C46B C45B Si2 Fe1 86.0(11) . . . . ?
C50A C45A Si2 C45B -178(2) . . . . ?
C46A C45A Si2 C45B 0.9(15) . . . . ?
C50A C45A Si2 Fe1 78.4(6) . . . . ?
C46A C45A Si2 Fe1 -102.4(6) . . . . ?
C57 C52 Si3 Fe1 -6.3(4) . . . . ?
C53 C52 Si3 Fe1 177.7(2) . . . . ?
C16 N3 Fe1 C21 -179.9(2) . . . . ?
C20 N3 Fe1 C21 2.3(2) . . . . ?
C16 N3 Fe1 C13 0.5(2) . . . . ?
C20 N3 Fe1 C13 -177.3(2) . . . . ?
C16 N3 Fe1 Si2 88.4(2) . . . . ?
C20 N3 Fe1 Si2 -89.3(2) . . . . ?
C16 N3 Fe1 Si1 -91.9(2) . . . . ?
C20 N3 Fe1 Si1 90.3(2) . . . . ?
C16 N3 Fe1 Si3 -91.6(3) . . . . ?
C20 N3 Fe1 Si3 90.6(3) . . . . ?
N5 C21 Fe1 N3 179.6(4) . . . . ?
N4 C21 Fe1 N3 -1.6(2) . . . . ?
N5 C21 Fe1 C13 -179.2(3) . . . . ?
N4 C21 Fe1 C13 -0.4(5) . . . . ?
N5 C21 Fe1 Si2 -96.5(4) . . . . ?
N4 C21 Fe1 Si2 82.3(2) . . . . ?
N5 C21 Fe1 Si1 92.3(4) . . . . ?
N4 C21 Fe1 Si1 -88.8(2) . . . . ?
N5 C21 Fe1 Si3 17.2(4) . . . . ?
N4 C21 Fe1 Si3 -163.94(19) . . . . ?
N1 C13 Fe1 N3 175.2(4) . . . . ?
N2 C13 Fe1 N3 -0.2(2) . . . . ?
N1 C13 Fe1 C21 174.0(3) . . . . ?
N2 C13 Fe1 C21 -1.3(5) . . . . ?
N1 C13 Fe1 Si2 90.7(4) . . . . ?
N2 C13 Fe1 Si2 -84.6(2) . . . . ?
N1 C13 Fe1 Si1 -98.3(4) . . . . ?
N2 C13 Fe1 Si1 86.4(2) . . . . ?
N1 C13 Fe1 Si3 -22.5(4) . . . . ?
N2 C13 Fe1 Si3 162.15(19) . . . . ?
C45B Si2 Fe1 N3 18.3(3) . . . . ?
C45A Si2 Fe1 N3 36.8(2) . . . . ?
C45B Si2 Fe1 C21 -62.0(4) . . . . ?
C45A Si2 Fe1 C21 -43.5(2) . . . . ?
C45B Si2 Fe1 C13 99.0(4) . . . . ?
C45A Si2 Fe1 C13 117.5(2) . . . . ?
C45B Si2 Fe1 Si3 -161.7(3) . . . . ?
C45A Si2 Fe1 Si3 -143.2(2) . . . . ?
C38B Si1 Fe1 N3 -5.6(3) . . . . ?
C38A Si1 Fe1 N3 20.76(19) . . . . ?
C38B Si1 Fe1 C21 74.9(3) . . . . ?
C38A Si1 Fe1 C21 101.3(2) . . . . ?
C38B Si1 Fe1 C13 -85.9(3) . . . . ?
C38A Si1 Fe1 C13 -59.6(2) . . . . ?
C38B Si1 Fe1 Si3 174.5(3) . . . . ?
C38A Si1 Fe1 Si3 -159.16(18) . . . . ?
C52 Si3 Fe1 N3 170.3(3) . . . . ?
C52 Si3 Fe1 C21 -104.20(16) . . . . ?
C52 Si3 Fe1 C13 81.21(16) . . . . ?
C52 Si3 Fe1 Si2 -9.73(14) . . . . ?
C52 Si3 Fe1 Si1 170.61(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.069

#==END

data_3
_database_code_depnum_ccdc_archive 'CCDC 727078'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H61 Fe N5 Si2'
_chemical_formula_sum            'C49 H61 Fe N5 Si2'
_chemical_formula_weight         832.06

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   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

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

_cell_length_a                   12.2235(4)
_cell_length_b                   19.7035(8)
_cell_length_c                   37.4328(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9015.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20401
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99536
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10340
_reflns_number_gt                6255
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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^)+(0.0454P)^2^+8.0729P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10340
_refine_ls_number_parameters     607
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.8971(2) 0.25789(13) 0.17910(7) 0.0273(5) Uani 1 1 d . . .
C2 C 0.8652(2) 0.20547(14) 0.20237(7) 0.0288(6) Uani 1 1 d . . .
C3 C 0.9370(2) 0.15194(15) 0.20742(7) 0.0349(7) Uani 1 1 d . . .
H3 H 0.9169 0.1157 0.2228 0.042 Uiso 1 1 calc R . .
C4 C 1.0370(2) 0.15019(16) 0.19049(8) 0.0387(7) Uani 1 1 d . . .
H4 H 1.0853 0.1132 0.1945 0.046 Uiso 1 1 calc R . .
C5 C 1.0672(2) 0.20207(15) 0.16773(7) 0.0354(7) Uani 1 1 d . . .
H5 H 1.1361 0.2001 0.1560 0.042 Uiso 1 1 calc R . .
C6 C 0.9983(2) 0.25710(14) 0.16170(7) 0.0299(6) Uani 1 1 d . . .
C7 C 0.7578(2) 0.20784(14) 0.22260(7) 0.0305(6) Uani 1 1 d . . .
H7 H 0.7065 0.2372 0.2086 0.037 Uiso 1 1 calc R . .
C8 C 0.7741(3) 0.24141(16) 0.25905(7) 0.0426(8) Uani 1 1 d . . .
H8A H 0.8239 0.2138 0.2735 0.064 Uiso 1 1 calc R . .
H8B H 0.7034 0.2452 0.2712 0.064 Uiso 1 1 calc R . .
H8C H 0.8054 0.2868 0.2558 0.064 Uiso 1 1 calc R . .
C9 C 0.7044(2) 0.13798(15) 0.22621(8) 0.0407(7) Uani 1 1 d . . .
H9A H 0.6996 0.1166 0.2026 0.061 Uiso 1 1 calc R . .
H9B H 0.6308 0.1431 0.2362 0.061 Uiso 1 1 calc R . .
H9C H 0.7487 0.1095 0.2421 0.061 Uiso 1 1 calc R . .
C10 C 1.0381(2) 0.31352(16) 0.13721(8) 0.0365(7) Uani 1 1 d . . .
H10 H 0.9763 0.3460 0.1334 0.044 Uiso 1 1 calc R . .
C11 C 1.1325(2) 0.35225(17) 0.15472(9) 0.0484(8) Uani 1 1 d . . .
H11A H 1.1084 0.3704 0.1778 0.073 Uiso 1 1 calc R . .
H11B H 1.1551 0.3897 0.1391 0.073 Uiso 1 1 calc R . .
H11C H 1.1944 0.3214 0.1584 0.073 Uiso 1 1 calc R . .
C12 C 1.0737(3) 0.28637(19) 0.10088(8) 0.0537(9) Uani 1 1 d . . .
H12A H 1.1384 0.2575 0.1038 0.081 Uiso 1 1 calc R . .
H12B H 1.0916 0.3244 0.0851 0.081 Uiso 1 1 calc R . .
H12C H 1.0141 0.2597 0.0904 0.081 Uiso 1 1 calc R . .
C13 C 0.7364(2) 0.32024(13) 0.15293(7) 0.0257(6) Uani 1 1 d . A .
C14 C 0.8563(2) 0.38033(14) 0.18756(7) 0.0332(7) Uani 1 1 d . . .
H14 H 0.9151 0.3897 0.2034 0.040 Uiso 1 1 calc R . .
C15 C 0.7869(2) 0.42599(14) 0.17403(7) 0.0322(6) Uani 1 1 d . . .
H15 H 0.7869 0.4735 0.1783 0.039 Uiso 1 1 calc R . .
C16 C 0.6245(2) 0.41043(13) 0.13179(7) 0.0277(6) Uani 1 1 d . . .
C17 C 0.5859(2) 0.47537(14) 0.12523(8) 0.0366(7) Uani 1 1 d . . .
C18 C 0.4925(2) 0.47936(15) 0.10428(9) 0.0424(8) Uani 1 1 d . . .
H18 H 0.4627 0.5230 0.0997 0.051 Uiso 1 1 calc R . .
C19 C 0.4397(2) 0.42331(15) 0.08956(8) 0.0388(7) Uani 1 1 d . . .
C20 C 0.4865(2) 0.36063(15) 0.09657(8) 0.0335(7) Uani 1 1 d . . .
C21 C 0.5191(2) 0.24155(14) 0.09667(7) 0.0313(6) Uani 1 1 d . A .
C22 C 0.3666(3) 0.27353(16) 0.06433(9) 0.0469(8) Uani 1 1 d . . .
H22 H 0.3120 0.3009 0.0534 0.056 Uiso 1 1 calc R . .
C23 C 0.3740(3) 0.20655(17) 0.06310(9) 0.0504(9) Uani 1 1 d . A .
H23 H 0.3247 0.1770 0.0511 0.060 Uiso 1 1 calc R . .
C24A C 0.5100(5) 0.1177(3) 0.08648(17) 0.0273(5) Uani 0.496(4) 1 d PGD A 1
C25A C 0.4601(6) 0.0790(4) 0.1129(2) 0.0337(10) Uani 0.496(4) 1 d PG A 1
C26A C 0.4932(8) 0.0124(4) 0.1186(2) 0.0420(9) Uani 0.496(4) 1 d PG A 1
H26A H 0.4591 -0.0141 0.1367 0.050 Uiso 0.496(4) 1 calc PR A 1
C27A C 0.5762(7) -0.0155(3) 0.09794(19) 0.038(2) Uani 0.496(4) 1 d PG A 1
H27A H 0.5988 -0.0610 0.1019 0.046 Uiso 0.496(4) 1 calc PR A 1
C28A C 0.6260(5) 0.0232(2) 0.07150(15) 0.0412(18) Uani 0.496(4) 1 d PG A 1
H28A H 0.6828 0.0041 0.0573 0.049 Uiso 0.496(4) 1 calc PR A 1
C29A C 0.5929(4) 0.0898(2) 0.06577(13) 0.0359(17) Uani 0.496(4) 1 d PG A 1
C30A C 0.4031(8) 0.1027(5) 0.1473(2) 0.043(2) Uani 0.496(4) 1 d P A 1
H30A H 0.4113 0.1531 0.1487 0.052 Uiso 0.496(4) 1 calc PR A 1
C31A C 0.2823(8) 0.0873(5) 0.1395(3) 0.070(3) Uani 0.496(4) 1 d P A 1
H31A H 0.2599 0.1109 0.1177 0.104 Uiso 0.496(4) 1 calc PR A 1
H31B H 0.2373 0.1030 0.1596 0.104 Uiso 0.496(4) 1 calc PR A 1
H31C H 0.2726 0.0383 0.1364 0.104 Uiso 0.496(4) 1 calc PR A 1
C32A C 0.4342(10) 0.0735(5) 0.1839(2) 0.066(3) Uani 0.496(4) 1 d P A 1
H32A H 0.4141 0.0254 0.1848 0.098 Uiso 0.496(4) 1 calc PR A 1
H32B H 0.3951 0.0983 0.2026 0.098 Uiso 0.496(4) 1 calc PR A 1
H32C H 0.5132 0.0783 0.1875 0.098 Uiso 0.496(4) 1 calc PR A 1
C33A C 0.6489(6) 0.1289(3) 0.03501(16) 0.0454(18) Uani 0.496(4) 1 d P A 1
H33A H 0.6458 0.1784 0.0408 0.054 Uiso 0.496(4) 1 calc PR A 1
C34A C 0.7675(7) 0.1100(4) 0.0295(2) 0.068(3) Uani 0.496(4) 1 d P A 1
H34A H 0.7720 0.0637 0.0200 0.102 Uiso 0.496(4) 1 calc PR A 1
H34B H 0.8063 0.1123 0.0523 0.102 Uiso 0.496(4) 1 calc PR A 1
H34C H 0.8010 0.1416 0.0125 0.102 Uiso 0.496(4) 1 calc PR A 1
C35A C 0.5875(9) 0.1180(6) 0.0007(3) 0.066(3) Uani 0.496(4) 1 d P A 1
H35A H 0.6219 0.1443 -0.0184 0.098 Uiso 0.496(4) 1 calc PR A 1
H35B H 0.5115 0.1328 0.0037 0.098 Uiso 0.496(4) 1 calc PR A 1
H35C H 0.5889 0.0697 -0.0055 0.098 Uiso 0.496(4) 1 calc PR A 1
C24B C 0.4886(4) 0.1159(3) 0.08583(17) 0.0273(5) Uani 0.504(4) 1 d PGD A 2
C25B C 0.4718(7) 0.0776(4) 0.11652(16) 0.0337(10) Uani 0.504(4) 1 d PG A 2
C26B C 0.5057(9) 0.0103(4) 0.11767(17) 0.0420(9) Uani 0.504(4) 1 d PG A 2
H26B H 0.4942 -0.0159 0.1386 0.050 Uiso 0.504(4) 1 calc PR A 2
C27B C 0.5565(7) -0.0187(2) 0.08814(19) 0.051(3) Uani 0.504(4) 1 d PG A 2
H27B H 0.5796 -0.0647 0.0889 0.061 Uiso 0.504(4) 1 calc PR A 2
C28B C 0.5733(5) 0.0197(2) 0.05745(15) 0.0445(19) Uani 0.504(4) 1 d PG A 2
H28B H 0.6079 -0.0001 0.0373 0.053 Uiso 0.504(4) 1 calc PR A 2
C29B C 0.5394(4) 0.0870(2) 0.05630(13) 0.0308(15) Uani 0.504(4) 1 d PG A 2
C30B C 0.3596(7) 0.1064(5) 0.1339(2) 0.038(2) Uani 0.504(4) 1 d P A 2
H30B H 0.3578 0.1568 0.1311 0.046 Uiso 0.504(4) 1 calc PR A 2
C31B C 0.2555(6) 0.0762(4) 0.1173(2) 0.048(2) Uani 0.504(4) 1 d P A 2
H31D H 0.2579 0.0266 0.1192 0.071 Uiso 0.504(4) 1 calc PR A 2
H31E H 0.2510 0.0893 0.0921 0.071 Uiso 0.504(4) 1 calc PR A 2
H31F H 0.1913 0.0933 0.1301 0.071 Uiso 0.504(4) 1 calc PR A 2
C32B C 0.3664(7) 0.0893(4) 0.1736(2) 0.0468(19) Uani 0.504(4) 1 d P A 2
H32D H 0.3043 0.1099 0.1861 0.070 Uiso 0.504(4) 1 calc PR A 2
H32E H 0.4349 0.1070 0.1834 0.070 Uiso 0.504(4) 1 calc PR A 2
H32F H 0.3641 0.0399 0.1767 0.070 Uiso 0.504(4) 1 calc PR A 2
C33B C 0.5458(6) 0.1246(3) 0.02039(18) 0.0409(18) Uani 0.504(4) 1 d P A 2
H33B H 0.5399 0.1744 0.0253 0.049 Uiso 0.504(4) 1 calc PR A 2
C34B C 0.4516(6) 0.1048(4) -0.00379(17) 0.060(2) Uani 0.504(4) 1 d P A 2
H34D H 0.4601 0.0574 -0.0111 0.090 Uiso 0.504(4) 1 calc PR A 2
H34E H 0.4515 0.1340 -0.0250 0.090 Uiso 0.504(4) 1 calc PR A 2
H34F H 0.3824 0.1102 0.0091 0.090 Uiso 0.504(4) 1 calc PR A 2
C35B C 0.6564(8) 0.1119(6) 0.0010(3) 0.066(3) Uani 0.504(4) 1 d P A 2
H35D H 0.6609 0.0642 -0.0062 0.098 Uiso 0.504(4) 1 calc PR A 2
H35E H 0.7169 0.1225 0.0173 0.098 Uiso 0.504(4) 1 calc PR A 2
H35F H 0.6610 0.1410 -0.0201 0.098 Uiso 0.504(4) 1 calc PR A 2
C36 C 0.6398(3) 0.53915(14) 0.13918(9) 0.0481(8) Uani 1 1 d . . .
H36A H 0.5999 0.5790 0.1305 0.072 Uiso 1 1 calc R . .
H36B H 0.7157 0.5411 0.1308 0.072 Uiso 1 1 calc R . .
H36C H 0.6388 0.5387 0.1654 0.072 Uiso 1 1 calc R . .
C37 C 0.3393(3) 0.43198(17) 0.06639(10) 0.0538(9) Uani 1 1 d . . .
H37A H 0.3538 0.4135 0.0425 0.081 Uiso 1 1 calc R . .
H37B H 0.3214 0.4803 0.0644 0.081 Uiso 1 1 calc R . .
H37C H 0.2776 0.4077 0.0772 0.081 Uiso 1 1 calc R . .
C38 C 0.6863(2) 0.33008(16) 0.03829(8) 0.0376(7) Uani 1 1 d . . .
C39 C 0.6444(4) 0.30118(19) 0.00828(9) 0.0725(12) Uani 1 1 d . . .
H39 H 0.6517 0.2535 0.0054 0.087 Uiso 1 1 calc R . .
C40 C 0.5919(4) 0.3374(3) -0.01827(11) 0.0906(16) Uani 1 1 d . . .
H40 H 0.5631 0.3140 -0.0384 0.109 Uiso 1 1 calc R . .
C41 C 0.5809(3) 0.4050(3) -0.01619(11) 0.0720(12) Uani 1 1 d . . .
H41 H 0.5466 0.4298 -0.0349 0.086 Uiso 1 1 calc R . .
C42 C 0.6198(4) 0.4371(2) 0.01310(12) 0.0908(16) Uani 1 1 d . . .
H42 H 0.6108 0.4848 0.0156 0.109 Uiso 1 1 calc R . .
C43 C 0.6730(4) 0.4002(2) 0.03972(10) 0.0771(13) Uani 1 1 d . . .
H43 H 0.7014 0.4240 0.0597 0.093 Uiso 1 1 calc R . .
C44 C 0.5014(2) 0.35130(14) 0.19963(8) 0.0333(7) Uani 1 1 d . . .
C45 C 0.4146(3) 0.39620(15) 0.19375(9) 0.0443(8) Uani 1 1 d . . .
H45 H 0.3608 0.3848 0.1764 0.053 Uiso 1 1 calc R . .
C46 C 0.4043(3) 0.45674(16) 0.21227(10) 0.0531(9) Uani 1 1 d . . .
H46 H 0.3437 0.4856 0.2077 0.064 Uiso 1 1 calc R . .
C47 C 0.4807(3) 0.47512(16) 0.23700(9) 0.0495(9) Uani 1 1 d . . .
H47 H 0.4737 0.5167 0.2496 0.059 Uiso 1 1 calc R . .
C48 C 0.5681(3) 0.43264(16) 0.24347(8) 0.0457(8) Uani 1 1 d . . .
H48 H 0.6219 0.4451 0.2606 0.055 Uiso 1 1 calc R . .
C49 C 0.5775(3) 0.37182(15) 0.22511(8) 0.0389(7) Uani 1 1 d . . .
H49 H 0.6381 0.3431 0.2301 0.047 Uiso 1 1 calc R . .
N1 N 0.82756(17) 0.31630(11) 0.17439(5) 0.0270(5) Uani 1 1 d . . .
N2 N 0.71446(17) 0.39011(11) 0.15234(6) 0.0273(5) Uani 1 1 d . . .
N3 N 0.57742(17) 0.35448(11) 0.11743(6) 0.0270(5) Uani 1 1 d . A .
N4 N 0.45485(19) 0.29615(12) 0.08489(6) 0.0348(6) Uani 1 1 d . . .
N5 N 0.4666(2) 0.18658(11) 0.08246(6) 0.0373(6) Uani 1 1 d D . .
Si1 Si 0.74977(7) 0.28170(6) 0.07704(2) 0.0483(3) Uani 1 1 d . A .
Si2 Si 0.51151(6) 0.26854(4) 0.17333(2) 0.03101(19) Uani 1 1 d . A .
Fe1 Fe 0.63652(3) 0.267900(19) 0.126340(10) 0.02654(11) Uani 1 1 d . . .
H1A H 0.793(3) 0.225(2) 0.0612(10) 0.097(13) Uiso 1 1 d . . .
H1B H 0.848(3) 0.3239(19) 0.0857(10) 0.094(13) Uiso 1 1 d . . .
H2A H 0.403(2) 0.2619(13) 0.1598(7) 0.032(7) Uiso 1 1 d . . .
H2B H 0.517(2) 0.2182(13) 0.1993(7) 0.034(7) Uiso 1 1 d . . .
H98 H 0.703(3) 0.2023(18) 0.1240(9) 0.067(11) Uiso 1 1 d . . .
H99 H 0.661(2) 0.1954(15) 0.1416(8) 0.041(9) Uiso 1 1 d . . .

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 0.0239(12) 0.0326(11) 0.0254(10) -0.0005(9) -0.0066(9) -0.0042(9)
C2 0.0291(14) 0.0348(15) 0.0226(14) -0.0008(12) -0.0062(12) -0.0034(13)
C3 0.0346(16) 0.0350(16) 0.0351(16) 0.0054(13) -0.0059(13) -0.0039(13)
C4 0.0304(16) 0.0445(18) 0.0412(18) 0.0051(15) -0.0071(13) 0.0068(14)
C5 0.0233(14) 0.0472(18) 0.0356(17) 0.0049(14) -0.0008(12) 0.0008(13)
C6 0.0235(14) 0.0387(16) 0.0275(14) 0.0032(12) -0.0053(11) -0.0046(12)
C7 0.0309(15) 0.0351(15) 0.0255(14) 0.0045(12) 0.0004(12) -0.0044(13)
C8 0.0446(18) 0.054(2) 0.0289(16) 0.0010(14) -0.0040(13) -0.0041(16)
C9 0.0364(17) 0.0431(18) 0.0425(18) 0.0058(15) 0.0038(14) -0.0048(14)
C10 0.0257(15) 0.0477(19) 0.0361(16) 0.0109(14) -0.0005(12) -0.0017(13)
C11 0.0321(17) 0.052(2) 0.061(2) 0.0147(17) -0.0059(16) -0.0073(16)
C12 0.0363(18) 0.080(3) 0.045(2) 0.0145(18) 0.0076(15) 0.0045(18)
C13 0.0236(14) 0.0300(14) 0.0236(14) 0.0012(11) 0.0028(11) 0.0006(11)
C14 0.0340(16) 0.0379(16) 0.0277(15) -0.0027(12) -0.0049(13) -0.0105(14)
C15 0.0355(16) 0.0288(15) 0.0323(16) -0.0030(13) -0.0011(13) -0.0076(13)
C16 0.0260(14) 0.0267(14) 0.0303(15) 0.0018(12) 0.0003(12) -0.0026(12)
C17 0.0328(16) 0.0287(15) 0.0483(19) 0.0019(14) 0.0032(14) -0.0027(13)
C18 0.0362(17) 0.0291(16) 0.062(2) 0.0135(15) -0.0022(16) 0.0002(14)
C19 0.0296(16) 0.0388(18) 0.0480(19) 0.0137(15) -0.0049(14) 0.0006(14)
C20 0.0278(15) 0.0335(16) 0.0391(17) 0.0059(13) -0.0024(13) -0.0018(13)
C21 0.0290(15) 0.0314(15) 0.0334(16) 0.0014(13) -0.0067(12) -0.0026(12)
C22 0.0384(17) 0.0428(19) 0.060(2) 0.0084(16) -0.0278(16) -0.0049(16)
C23 0.049(2) 0.048(2) 0.055(2) 0.0022(16) -0.0314(17) -0.0081(17)
C24A 0.0239(12) 0.0326(11) 0.0254(10) -0.0005(9) -0.0066(9) -0.0042(9)
C25A 0.032(2) 0.0390(18) 0.0300(19) -0.0003(15) -0.0006(17) -0.0054(15)
C26A 0.048(3) 0.0434(19) 0.0347(18) 0.0112(15) 0.0057(16) -0.0019(18)
C27A 0.041(5) 0.040(5) 0.033(4) 0.005(3) -0.006(4) -0.007(4)
C28A 0.049(5) 0.044(4) 0.031(4) -0.010(3) 0.000(3) -0.005(4)
C29A 0.041(4) 0.043(4) 0.023(4) -0.003(3) -0.006(3) -0.019(3)
C30A 0.062(7) 0.033(4) 0.035(6) 0.007(4) 0.014(4) 0.003(5)
C31A 0.048(6) 0.074(7) 0.087(8) 0.024(6) 0.035(6) 0.029(5)
C32A 0.111(8) 0.058(6) 0.028(4) -0.003(4) 0.014(5) -0.016(6)
C33A 0.062(5) 0.043(4) 0.032(4) -0.012(3) 0.014(3) -0.015(3)
C34A 0.081(6) 0.054(5) 0.068(5) -0.022(4) 0.047(5) -0.015(4)
C35A 0.107(8) 0.050(3) 0.039(3) -0.006(2) 0.036(7) -0.016(6)
C24B 0.0239(12) 0.0326(11) 0.0254(10) -0.0005(9) -0.0066(9) -0.0042(9)
C25B 0.032(2) 0.0390(18) 0.0300(19) -0.0003(15) -0.0006(17) -0.0054(15)
C26B 0.048(3) 0.0434(19) 0.0347(18) 0.0112(15) 0.0057(16) -0.0019(18)
C27B 0.057(6) 0.040(5) 0.055(6) 0.012(4) 0.010(5) 0.025(4)
C28B 0.058(5) 0.040(4) 0.036(4) 0.009(3) 0.019(4) 0.010(4)
C29B 0.042(4) 0.032(3) 0.018(3) -0.005(3) 0.001(3) 0.003(3)
C30B 0.032(5) 0.032(4) 0.051(6) -0.001(4) 0.004(4) -0.003(4)
C31B 0.038(4) 0.048(4) 0.056(5) -0.009(4) 0.009(4) -0.011(3)
C32B 0.058(5) 0.045(4) 0.037(5) -0.004(3) 0.013(4) -0.017(4)
C33B 0.061(5) 0.026(3) 0.035(4) 0.001(3) 0.020(4) 0.010(3)
C34B 0.079(5) 0.070(5) 0.031(4) 0.008(3) -0.002(4) 0.022(4)
C35B 0.107(8) 0.050(3) 0.039(3) -0.006(2) 0.036(7) -0.016(6)
C36 0.0456(19) 0.0270(16) 0.072(2) 0.0029(15) -0.0049(17) 0.0011(15)
C37 0.0387(19) 0.047(2) 0.076(2) 0.0213(18) -0.0171(17) 0.0007(16)
C38 0.0331(16) 0.0482(19) 0.0314(16) -0.0068(14) 0.0046(13) -0.0029(14)
C39 0.119(4) 0.049(2) 0.050(2) 0.0082(18) -0.033(2) -0.024(2)
C40 0.121(4) 0.088(4) 0.063(3) 0.026(3) -0.049(3) -0.046(3)
C41 0.066(3) 0.097(4) 0.054(3) 0.028(3) 0.004(2) 0.005(2)
C42 0.155(5) 0.055(3) 0.062(3) 0.012(2) 0.030(3) 0.039(3)
C43 0.133(4) 0.054(2) 0.044(2) -0.0107(19) -0.007(2) 0.003(3)
C44 0.0293(15) 0.0322(16) 0.0383(17) 0.0077(13) 0.0096(13) -0.0010(13)
C45 0.0334(17) 0.0358(18) 0.064(2) 0.0098(16) 0.0062(16) -0.0008(14)
C46 0.047(2) 0.0331(18) 0.079(3) 0.0082(18) 0.0145(19) 0.0065(16)
C47 0.063(2) 0.0335(18) 0.052(2) 0.0049(15) 0.0280(18) 0.0006(17)
C48 0.062(2) 0.0454(19) 0.0301(17) -0.0032(15) 0.0125(15) -0.0050(17)
C49 0.0427(18) 0.0401(18) 0.0339(17) -0.0010(14) 0.0067(14) 0.0048(14)
N1 0.0235(11) 0.0325(12) 0.0249(12) 0.0025(10) -0.0022(9) -0.0035(10)
N2 0.0275(12) 0.0258(12) 0.0285(12) -0.0001(10) -0.0013(10) -0.0032(10)
N3 0.0237(11) 0.0270(12) 0.0305(12) 0.0025(10) -0.0017(10) 0.0006(10)
N4 0.0319(13) 0.0335(13) 0.0391(14) 0.0060(11) -0.0133(11) -0.0017(11)
N5 0.0450(15) 0.0323(13) 0.0345(14) -0.0002(11) -0.0164(12) -0.0036(12)
Si1 0.0358(5) 0.0798(7) 0.0293(5) -0.0056(5) -0.0007(4) 0.0185(5)
Si2 0.0245(4) 0.0308(4) 0.0377(5) 0.0048(4) -0.0006(3) -0.0025(3)
Fe1 0.02499(19) 0.0272(2) 0.0274(2) -0.00058(17) -0.00529(16) 0.00090(17)

_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 C6 1.399(4) . ?
C1 C2 1.406(4) . ?
C1 N1 1.441(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.521(4) . ?
C7 C8 1.529(4) . ?
C7 C9 1.529(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(4) . ?
C10 C11 1.530(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.376(3) . ?
C13 N2 1.403(3) . ?
C13 Fe1 1.883(3) . ?
C14 C15 1.336(4) . ?
C14 N1 1.399(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.394(3) . ?
C15 H15 0.9500 . ?
C16 N3 1.355(3) . ?
C16 C17 1.386(4) . ?
C16 N2 1.400(3) . ?
C17 C18 1.387(4) . ?
C17 C36 1.512(4) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 C37 1.512(4) . ?
C20 N3 1.364(3) . ?
C20 N4 1.398(4) . ?
C21 N5 1.367(3) . ?
C21 N4 1.403(3) . ?
C21 Fe1 1.887(3) . ?
C22 C23 1.324(4) . ?
C22 N4 1.398(3) . ?
C22 H22 0.9500 . ?
C23 N5 1.400(4) . ?
C23 H23 0.9500 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C24A N5 1.465(5) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.535(10) . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C33A 1.545(7) . ?
C30A C32A 1.533(11) . ?
C30A C31A 1.535(13) . ?
C30A H30A 1.0000 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C35A 1.503(14) . ?
C33A C34A 1.511(10) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C24B C25B 1.3900 . ?
C24B C29B 1.3900 . ?
C24B N5 1.424(5) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.620(11) . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C33B 1.538(8) . ?
C30B C32B 1.526(11) . ?
C30B C31B 1.536(11) . ?
C30B H30B 1.0000 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.516(10) . ?
C33B C35B 1.553(10) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.359(4) . ?
C38 C43 1.393(5) . ?
C38 Si1 1.901(3) . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.341(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.352(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.392(4) . ?
C44 C45 1.399(4) . ?
C44 Si2 1.909(3) . ?
C45 C46 1.385(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
N3 Fe1 1.882(2) . ?
Si1 Fe1 2.3228(10) . ?
Si1 H1A 1.37(4) . ?
Si1 H1B 1.50(4) . ?
Si2 Fe1 2.3299(9) . ?
Si2 H2A 1.42(3) . ?
Si2 H2B 1.39(3) . ?
Fe1 H98 1.53(4) . ?
Fe1 H99 1.57(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.7(2) . . ?
C6 C1 N1 118.3(2) . . ?
C2 C1 N1 120.0(2) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 120.3(2) . . ?
C1 C2 C7 121.8(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C10 118.3(2) . . ?
C1 C6 C10 123.8(2) . . ?
C2 C7 C8 110.2(2) . . ?
C2 C7 C9 112.7(2) . . ?
C8 C7 C9 111.5(2) . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111.9(3) . . ?
C6 C10 C11 110.4(2) . . ?
C12 C10 C11 110.0(3) . . ?
C6 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C11 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 102.7(2) . . ?
N1 C13 Fe1 143.4(2) . . ?
N2 C13 Fe1 113.89(18) . . ?
C15 C14 N1 108.3(2) . . ?
C15 C14 H14 125.8 . . ?
N1 C14 H14 125.8 . . ?
C14 C15 N2 106.4(2) . . ?
C14 C15 H15 126.8 . . ?
N2 C15 H15 126.8 . . ?
N3 C16 C17 122.4(2) . . ?
N3 C16 N2 108.6(2) . . ?
C17 C16 N2 128.9(2) . . ?
C16 C17 C18 115.6(3) . . ?
C16 C17 C36 123.9(3) . . ?
C18 C17 C36 120.5(3) . . ?
C17 C18 C19 124.1(3) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C20 C19 C18 116.1(3) . . ?
C20 C19 C37 123.0(3) . . ?
C18 C19 C37 120.9(3) . . ?
N3 C20 C19 121.6(3) . . ?
N3 C20 N4 108.9(2) . . ?
C19 C20 N4 129.5(3) . . ?
N5 C21 N4 102.8(2) . . ?
N5 C21 Fe1 143.5(2) . . ?
N4 C21 Fe1 113.56(19) . . ?
C23 C22 N4 106.5(3) . . ?
C23 C22 H22 126.7 . . ?
N4 C22 H22 126.7 . . ?
C22 C23 N5 108.5(3) . . ?
C22 C23 H23 125.7 . . ?
N5 C23 H23 125.7 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A N5 115.0(4) . . ?
C29A C24A N5 125.0(5) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A C30A 106.8(6) . . ?
C24A C25A C30A 129.0(6) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A C33A 117.2(4) . . ?
C24A C29A C33A 122.8(4) . . ?
C32A C30A C25A 121.5(8) . . ?
C32A C30A C31A 109.5(8) . . ?
C25A C30A C31A 102.6(8) . . ?
C32A C30A H30A 107.5 . . ?
C25A C30A H30A 107.5 . . ?
C31A C30A H30A 107.5 . . ?
C35A C33A C34A 109.0(6) . . ?
C35A C33A C29A 110.1(6) . . ?
C34A C33A C29A 113.8(6) . . ?
C35A C33A H33A 107.9 . . ?
C34A C33A H33A 107.9 . . ?
C29A C33A H33A 107.9 . . ?
C25B C24B C29B 120.0 . . ?
C25B C24B N5 125.2(4) . . ?
C29B C24B N5 114.6(4) . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B C30B 105.5(6) . . ?
C26B C25B C30B 125.0(6) . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C24B 120.0 . . ?
C28B C29B C33B 118.2(4) . . ?
C24B C29B C33B 121.3(4) . . ?
C32B C30B C31B 110.6(7) . . ?
C32B C30B C25B 105.6(7) . . ?
C31B C30B C25B 113.8(7) . . ?
C32B C30B H30B 108.9 . . ?
C31B C30B H30B 108.9 . . ?
C25B C30B H30B 108.9 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B C29B 111.0(5) . . ?
C34B C33B C35B 109.9(6) . . ?
C29B C33B C35B 112.0(6) . . ?
C34B C33B H33B 107.9 . . ?
C29B C33B H33B 107.9 . . ?
C35B C33B H33B 107.9 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 113.8(3) . . ?
C39 C38 Si1 125.0(3) . . ?
C43 C38 Si1 121.1(2) . . ?
C38 C39 C40 123.5(4) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 118.5(4) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C41 C42 C43 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 123.0(4) . . ?
C38 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C49 C44 C45 115.5(3) . . ?
C49 C44 Si2 123.9(2) . . ?
C45 C44 Si2 120.5(2) . . ?
C46 C45 C44 122.3(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.2(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 122.4(3) . . ?
C48 C49 H49 118.8 . . ?
C44 C49 H49 118.8 . . ?
C13 N1 C14 111.0(2) . . ?
C13 N1 C1 126.4(2) . . ?
C14 N1 C1 121.9(2) . . ?
C15 N2 C16 132.4(2) . . ?
C15 N2 C13 111.5(2) . . ?
C16 N2 C13 116.1(2) . . ?
C16 N3 C20 120.1(2) . . ?
C16 N3 Fe1 120.27(17) . . ?
C20 N3 Fe1 119.66(18) . . ?
C20 N4 C22 132.5(2) . . ?
C20 N4 C21 116.3(2) . . ?
C22 N4 C21 111.1(2) . . ?
C21 N5 C23 111.0(2) . . ?
C21 N5 C24B 130.6(3) . . ?
C23 N5 C24B 118.3(3) . . ?
C21 N5 C24A 121.6(3) . . ?
C23 N5 C24A 127.3(3) . . ?
C38 Si1 Fe1 114.92(9) . . ?
C38 Si1 H1A 103.5(16) . . ?
Fe1 Si1 H1A 118.6(16) . . ?
C38 Si1 H1B 102.4(14) . . ?
Fe1 Si1 H1B 111.9(14) . . ?
H1A Si1 H1B 104(2) . . ?
C44 Si2 Fe1 115.87(9) . . ?
C44 Si2 H2A 101.6(10) . . ?
Fe1 Si2 H2A 110.0(10) . . ?
C44 Si2 H2B 104.6(11) . . ?
Fe1 Si2 H2B 119.4(10) . . ?
H2A Si2 H2B 103.2(14) . . ?
N3 Fe1 C13 81.16(10) . . ?
N3 Fe1 C21 81.56(11) . . ?
C13 Fe1 C21 162.71(12) . . ?
N3 Fe1 Si1 88.96(7) . . ?
C13 Fe1 Si1 88.24(8) . . ?
C21 Fe1 Si1 91.02(9) . . ?
N3 Fe1 Si2 82.95(7) . . ?
C13 Fe1 Si2 91.34(8) . . ?
C21 Fe1 Si2 86.97(9) . . ?
Si1 Fe1 Si2 171.86(4) . . ?
N3 Fe1 H98 163.6(14) . . ?
C13 Fe1 H98 98.4(13) . . ?
C21 Fe1 H98 98.1(13) . . ?
Si1 Fe1 H98 74.7(14) . . ?
Si2 Fe1 H98 113.4(14) . . ?
N3 Fe1 H99 164.6(11) . . ?
C13 Fe1 H99 100.5(10) . . ?
C21 Fe1 H99 96.2(10) . . ?
Si1 Fe1 H99 106.4(11) . . ?
Si2 Fe1 H99 81.7(11) . . ?
H98 Fe1 H99 31.7(14) . . ?

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
C6 C1 C2 C3 -0.7(4) . . . . ?
N1 C1 C2 C3 -176.9(2) . . . . ?
C6 C1 C2 C7 177.1(2) . . . . ?
N1 C1 C2 C7 0.9(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C7 C2 C3 C4 -177.2(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C10 178.1(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 177.0(2) . . . . ?
C2 C1 C6 C10 -178.0(2) . . . . ?
N1 C1 C6 C10 -1.8(4) . . . . ?
C3 C2 C7 C8 86.5(3) . . . . ?
C1 C2 C7 C8 -91.2(3) . . . . ?
C3 C2 C7 C9 -38.8(3) . . . . ?
C1 C2 C7 C9 143.6(3) . . . . ?
C5 C6 C10 C12 54.2(3) . . . . ?
C1 C6 C10 C12 -127.1(3) . . . . ?
C5 C6 C10 C11 -68.6(3) . . . . ?
C1 C6 C10 C11 110.1(3) . . . . ?
N1 C14 C15 N2 0.1(3) . . . . ?
N3 C16 C17 C18 2.9(4) . . . . ?
N2 C16 C17 C18 -178.5(3) . . . . ?
N3 C16 C17 C36 -176.6(3) . . . . ?
N2 C16 C17 C36 1.9(5) . . . . ?
C16 C17 C18 C19 -1.5(5) . . . . ?
C36 C17 C18 C19 178.1(3) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C17 C18 C19 C37 -178.8(3) . . . . ?
C18 C19 C20 N3 1.6(4) . . . . ?
C37 C19 C20 N3 179.7(3) . . . . ?
C18 C19 C20 N4 -178.1(3) . . . . ?
C37 C19 C20 N4 0.0(5) . . . . ?
N4 C22 C23 N5 -0.5(4) . . . . ?
C29A C24A C25A C26A 0.0 . . . . ?
N5 C24A C25A C26A 178.8(4) . . . . ?
C29A C24A C25A C30A 153.8(9) . . . . ?
N5 C24A C25A C30A -27.5(9) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C30A C25A C26A C27A -159.0(8) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C24A 0.0 . . . . ?
C27A C28A C29A C33A -177.8(5) . . . . ?
C25A C24A C29A C28A 0.0 . . . . ?
N5 C24A C29A C28A -178.6(5) . . . . ?
C25A C24A C29A C33A 177.6(6) . . . . ?
N5 C24A C29A C33A -1.0(7) . . . . ?
C26A C25A C30A C32A 28.8(10) . . . . ?
C24A C25A C30A C32A -127.6(9) . . . . ?
C26A C25A C30A C31A -93.7(6) . . . . ?
C24A C25A C30A C31A 109.9(8) . . . . ?
C28A C29A C33A C35A 88.9(7) . . . . ?
C24A C29A C33A C35A -88.7(7) . . . . ?
C28A C29A C33A C34A -33.8(6) . . . . ?
C24A C29A C33A C34A 148.5(5) . . . . ?
C29B C24B C25B C26B 0.0 . . . . ?
N5 C24B C25B C26B -174.1(5) . . . . ?
C29B C24B C25B C30B -147.9(6) . . . . ?
N5 C24B C25B C30B 38.0(6) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C30B C25B C26B C27B 141.3(8) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C24B 0.0 . . . . ?
C27B C28B C29B C33B -172.2(6) . . . . ?
C25B C24B C29B C28B 0.0 . . . . ?
N5 C24B C29B C28B 174.7(4) . . . . ?
C25B C24B C29B C33B 171.9(6) . . . . ?
N5 C24B C29B C33B -13.4(6) . . . . ?
C24B C25B C30B C32B -155.6(5) . . . . ?
C26B C25B C30B C32B 58.6(7) . . . . ?
C24B C25B C30B C31B 83.0(8) . . . . ?
C26B C25B C30B C31B -62.9(9) . . . . ?
C28B C29B C33B C34B 78.1(6) . . . . ?
C24B C29B C33B C34B -94.0(6) . . . . ?
C28B C29B C33B C35B -45.2(7) . . . . ?
C24B C29B C33B C35B 142.7(6) . . . . ?
C43 C38 C39 C40 -1.0(6) . . . . ?
Si1 C38 C39 C40 175.3(4) . . . . ?
C38 C39 C40 C41 1.4(8) . . . . ?
C39 C40 C41 C42 -1.9(7) . . . . ?
C40 C41 C42 C43 2.1(7) . . . . ?
C39 C38 C43 C42 1.2(6) . . . . ?
Si1 C38 C43 C42 -175.2(3) . . . . ?
C41 C42 C43 C38 -1.8(7) . . . . ?
C49 C44 C45 C46 -0.6(4) . . . . ?
Si2 C44 C45 C46 -180.0(2) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
C47 C48 C49 C44 0.5(5) . . . . ?
C45 C44 C49 C48 0.0(4) . . . . ?
Si2 C44 C49 C48 179.4(2) . . . . ?
N2 C13 N1 C14 2.7(3) . . . . ?
Fe1 C13 N1 C14 -176.2(3) . . . . ?
N2 C13 N1 C1 -168.1(2) . . . . ?
Fe1 C13 N1 C1 13.0(5) . . . . ?
C15 C14 N1 C13 -1.9(3) . . . . ?
C15 C14 N1 C1 169.4(2) . . . . ?
C6 C1 N1 C13 103.4(3) . . . . ?
C2 C1 N1 C13 -80.3(3) . . . . ?
C6 C1 N1 C14 -66.5(3) . . . . ?
C2 C1 N1 C14 109.8(3) . . . . ?
C14 C15 N2 C16 179.2(3) . . . . ?
C14 C15 N2 C13 1.7(3) . . . . ?
N3 C16 N2 C15 -176.2(2) . . . . ?
C17 C16 N2 C15 5.1(5) . . . . ?
N3 C16 N2 C13 1.2(3) . . . . ?
C17 C16 N2 C13 -177.5(3) . . . . ?
N1 C13 N2 C15 -2.7(3) . . . . ?
Fe1 C13 N2 C15 176.60(17) . . . . ?
N1 C13 N2 C16 179.4(2) . . . . ?
Fe1 C13 N2 C16 -1.3(3) . . . . ?
C17 C16 N3 C20 -2.2(4) . . . . ?
N2 C16 N3 C20 179.0(2) . . . . ?
C17 C16 N3 Fe1 178.2(2) . . . . ?
N2 C16 N3 Fe1 -0.6(3) . . . . ?
C19 C20 N3 C16 -0.2(4) . . . . ?
N4 C20 N3 C16 179.5(2) . . . . ?
C19 C20 N3 Fe1 179.4(2) . . . . ?
N4 C20 N3 Fe1 -0.9(3) . . . . ?
N3 C20 N4 C22 177.3(3) . . . . ?
C19 C20 N4 C22 -3.0(5) . . . . ?
N3 C20 N4 C21 0.5(3) . . . . ?
C19 C20 N4 C21 -179.9(3) . . . . ?
C23 C22 N4 C20 -176.8(3) . . . . ?
C23 C22 N4 C21 0.2(4) . . . . ?
N5 C21 N4 C20 177.6(2) . . . . ?
Fe1 C21 N4 C20 0.1(3) . . . . ?
N5 C21 N4 C22 0.1(3) . . . . ?
Fe1 C21 N4 C22 -177.4(2) . . . . ?
N4 C21 N5 C23 -0.4(3) . . . . ?
Fe1 C21 N5 C23 175.8(3) . . . . ?
N4 C21 N5 C24B -177.2(4) . . . . ?
Fe1 C21 N5 C24B -0.9(6) . . . . ?
N4 C21 N5 C24A 176.5(4) . . . . ?
Fe1 C21 N5 C24A -7.2(6) . . . . ?
C22 C23 N5 C21 0.6(4) . . . . ?
C22 C23 N5 C24B 177.8(4) . . . . ?
C22 C23 N5 C24A -176.2(4) . . . . ?
C25B C24B N5 C21 71.5(5) . . . . ?
C29B C24B N5 C21 -102.9(5) . . . . ?
C25B C24B N5 C23 -105.1(4) . . . . ?
C29B C24B N5 C23 80.5(5) . . . . ?
C25B C24B N5 C24A 103(3) . . . . ?
C29B C24B N5 C24A -72(3) . . . . ?
C25A C24A N5 C21 100.6(4) . . . . ?
C29A C24A N5 C21 -80.7(5) . . . . ?
C25A C24A N5 C23 -83.0(5) . . . . ?
C29A C24A N5 C23 95.7(5) . . . . ?
C25A C24A N5 C24B -52(3) . . . . ?
C29A C24A N5 C24B 127(3) . . . . ?
C39 C38 Si1 Fe1 -101.0(3) . . . . ?
C43 C38 Si1 Fe1 75.0(3) . . . . ?
C49 C44 Si2 Fe1 -77.4(2) . . . . ?
C45 C44 Si2 Fe1 101.9(2) . . . . ?
C16 N3 Fe1 C13 0.0(2) . . . . ?
C20 N3 Fe1 C13 -179.7(2) . . . . ?
C16 N3 Fe1 C21 -179.6(2) . . . . ?
C20 N3 Fe1 C21 0.8(2) . . . . ?
C16 N3 Fe1 Si1 -88.41(19) . . . . ?
C20 N3 Fe1 Si1 91.9(2) . . . . ?
C16 N3 Fe1 Si2 92.44(19) . . . . ?
C20 N3 Fe1 Si2 -87.2(2) . . . . ?
N1 C13 Fe1 N3 179.6(3) . . . . ?
N2 C13 Fe1 N3 0.73(18) . . . . ?
N1 C13 Fe1 C21 -179.0(3) . . . . ?
N2 C13 Fe1 C21 2.2(5) . . . . ?
N1 C13 Fe1 Si1 -91.2(3) . . . . ?
N2 C13 Fe1 Si1 89.95(18) . . . . ?
N1 C13 Fe1 Si2 96.9(3) . . . . ?
N2 C13 Fe1 Si2 -81.92(18) . . . . ?
N5 C21 Fe1 N3 -176.4(4) . . . . ?
N4 C21 Fe1 N3 -0.4(2) . . . . ?
N5 C21 Fe1 C13 -177.9(3) . . . . ?
N4 C21 Fe1 C13 -1.9(5) . . . . ?
N5 C21 Fe1 Si1 94.8(4) . . . . ?
N4 C21 Fe1 Si1 -89.2(2) . . . . ?
N5 C21 Fe1 Si2 -93.1(4) . . . . ?
N4 C21 Fe1 Si2 82.9(2) . . . . ?
C38 Si1 Fe1 N3 -35.46(13) . . . . ?
C38 Si1 Fe1 C13 -116.64(14) . . . . ?
C38 Si1 Fe1 C21 46.08(14) . . . . ?
C44 Si2 Fe1 N3 -42.92(12) . . . . ?
C44 Si2 Fe1 C13 38.00(13) . . . . ?
C44 Si2 Fe1 C21 -124.78(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.060

#==END

data_4
_database_code_depnum_ccdc_archive 'CCDC 727079'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H65 Fe N5 Si2'
_chemical_formula_sum            'C59 H65 Fe N5 Si2'
_chemical_formula_weight         956.19

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   23.466(5)
_cell_length_b                   10.382(2)
_cell_length_c                   22.594(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.47(3)
_cell_angle_gamma                90.00
_cell_volume                     5123(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.8462
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5
_diffrn_reflns_number            17951
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.23
_reflns_number_total             5426
_reflns_number_gt                4287
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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.

The dataset was collected at station 9.8 at Daresbury SRS, resulting in the
level A errors in the CIFcheck.
;

_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^)+(0.0461P)^2^+5.4178P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5426
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002

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 0.10066(9) 0.2413(2) 0.16714(9) 0.0253(4) Uani 1 1 d . . .
C2 C 0.13120(9) 0.1444(2) 0.21066(10) 0.0262(4) Uani 1 1 d . . .
C3 C 0.13036(10) 0.0203(2) 0.18744(10) 0.0312(5) Uani 1 1 d . . .
H3 H 0.1504 -0.0468 0.2161 0.037 Uiso 1 1 calc R . .
C4 C 0.10098(10) -0.0079(2) 0.12355(11) 0.0352(5) Uani 1 1 d . . .
H4 H 0.0999 -0.0939 0.1088 0.042 Uiso 1 1 calc R . .
C5 C 0.07337(10) 0.0896(2) 0.08143(10) 0.0341(5) Uani 1 1 d . . .
H5 H 0.0541 0.0697 0.0375 0.041 Uiso 1 1 calc R . .
C6 C 0.07287(9) 0.2165(2) 0.10135(10) 0.0292(5) Uani 1 1 d . . .
C7 C 0.16901(10) 0.1763(2) 0.27951(10) 0.0303(5) Uani 1 1 d . . .
H7 H 0.1468 0.2440 0.2941 0.036 Uiso 1 1 calc R . .
C8 C 0.23073(10) 0.2325(3) 0.28306(11) 0.0418(6) Uani 1 1 d . . .
H8A H 0.2501 0.1737 0.2621 0.063 Uiso 1 1 calc R . .
H8B H 0.2575 0.2432 0.3277 0.063 Uiso 1 1 calc R . .
H8C H 0.2240 0.3163 0.2617 0.063 Uiso 1 1 calc R . .
C9 C 0.17951(13) 0.0615(3) 0.32404(11) 0.0459(6) Uani 1 1 d . . .
H9A H 0.1402 0.0201 0.3179 0.069 Uiso 1 1 calc R . .
H9B H 0.1984 0.0908 0.3682 0.069 Uiso 1 1 calc R . .
H9C H 0.2067 -0.0004 0.3148 0.069 Uiso 1 1 calc R . .
C10 C 0.04818(10) 0.3220(2) 0.05186(10) 0.0356(5) Uani 1 1 d . . .
H10 H 0.0400 0.4002 0.0733 0.043 Uiso 1 1 calc R . .
C11 C 0.09674(12) 0.3563(3) 0.02339(11) 0.0438(6) Uani 1 1 d . . .
H11A H 0.1339 0.3872 0.0572 0.066 Uiso 1 1 calc R . .
H11B H 0.0808 0.4239 -0.0087 0.066 Uiso 1 1 calc R . .
H11C H 0.1064 0.2796 0.0036 0.066 Uiso 1 1 calc R . .
C12 C -0.01103(11) 0.2847(3) -0.00279(11) 0.0460(6) Uani 1 1 d . . .
H12A H -0.0024 0.2155 -0.0278 0.069 Uiso 1 1 calc R . .
H12B H -0.0272 0.3597 -0.0301 0.069 Uiso 1 1 calc R . .
H12C H -0.0413 0.2549 0.0146 0.069 Uiso 1 1 calc R . .
C13 C 0.06224(9) 0.42706(19) 0.21552(9) 0.0224(4) Uani 1 1 d . . .
C14 C 0.13717(10) 0.4671(2) 0.17480(10) 0.0326(5) Uani 1 1 d . . .
H14 H 0.1679 0.4515 0.1576 0.039 Uiso 1 1 calc R . .
C15 C 0.12094(10) 0.5819(2) 0.18898(10) 0.0315(5) Uani 1 1 d . . .
H15 H 0.1372 0.6631 0.1837 0.038 Uiso 1 1 calc R . .
C16 C 0.03945(9) 0.6451(2) 0.23067(9) 0.0257(4) Uani 1 1 d . . .
C17 C 0.04050(11) 0.7780(2) 0.22915(11) 0.0350(5) Uani 1 1 d . . .
H17 H 0.0680 0.8227 0.2143 0.042 Uiso 1 1 calc R . .
C18 C 0.0000 0.8438(3) 0.2500 0.0388(8) Uani 1 2 d S . .
H18 H 0.0000 0.9353 0.2500 0.047 Uiso 1 2 calc SR . .
C36 C -0.10005(9) 0.2555(2) 0.09805(9) 0.0282(4) Uani 1 1 d . . .
C37 C -0.06945(10) 0.1376(2) 0.11227(10) 0.0318(5) Uani 1 1 d . . .
H37 H -0.0329 0.1313 0.1488 0.038 Uiso 1 1 calc R . .
C38 C -0.09085(11) 0.0290(2) 0.07457(11) 0.0378(5) Uani 1 1 d . . .
H38 H -0.0689 -0.0498 0.0852 0.045 Uiso 1 1 calc R . .
C39 C -0.14424(11) 0.0362(2) 0.02159(11) 0.0409(6) Uani 1 1 d . . .
H39 H -0.1594 -0.0379 -0.0040 0.049 Uiso 1 1 calc R . .
C40 C -0.17548(11) 0.1514(3) 0.00605(11) 0.0407(6) Uani 1 1 d . . .
H40 H -0.2122 0.1564 -0.0303 0.049 Uiso 1 1 calc R . .
C41 C -0.15367(10) 0.2600(2) 0.04317(10) 0.0350(5) Uani 1 1 d . . .
H41 H -0.1753 0.3390 0.0313 0.042 Uiso 1 1 calc R . .
C42 C -0.13462(9) 0.5225(2) 0.13202(9) 0.0255(4) Uani 1 1 d . . .
C43 C -0.19015(10) 0.4861(2) 0.13597(10) 0.0322(5) Uani 1 1 d . . .
H43 H -0.1966 0.3980 0.1430 0.039 Uiso 1 1 calc R . .
C44 C -0.23666(10) 0.5744(2) 0.12992(11) 0.0386(5) Uani 1 1 d . . .
H44 H -0.2738 0.5464 0.1334 0.046 Uiso 1 1 calc R . .
C45 C -0.22871(11) 0.7021(2) 0.11891(12) 0.0429(6) Uani 1 1 d . . .
H45 H -0.2605 0.7626 0.1143 0.051 Uiso 1 1 calc R . .
C46 C -0.17412(11) 0.7419(2) 0.11466(11) 0.0413(6) Uani 1 1 d . . .
H46 H -0.1681 0.8300 0.1071 0.050 Uiso 1 1 calc R . .
C47 C -0.12812(10) 0.6529(2) 0.12140(10) 0.0328(5) Uani 1 1 d . . .
H47 H -0.0908 0.6820 0.1187 0.039 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.39687(4) 0.2500 0.01939(11) Uani 1 2 d S . .
N1 N 0.10166(7) 0.37233(16) 0.18929(8) 0.0251(4) Uani 1 1 d . . .
N2 N 0.07524(7) 0.55868(16) 0.21311(8) 0.0249(4) Uani 1 1 d . . .
N3 N 0.0000 0.5781(2) 0.2500 0.0232(5) Uani 1 2 d S . .
Si1 Si -0.06779(2) 0.40786(5) 0.14527(2) 0.02265(14) Uani 1 1 d . . .
H1 H -0.0370(10) 0.468(2) 0.1072(10) 0.035(6) Uiso 1 1 d . . .
H98 H 0.0119(9) 0.2444(15) 0.2631(9) 0.015(5) Uiso 1 1 d . . .

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 0.0226(10) 0.0353(11) 0.0227(10) -0.0008(8) 0.0137(8) -0.0004(8)
C2 0.0231(10) 0.0350(11) 0.0254(11) 0.0018(8) 0.0146(9) -0.0005(8)
C3 0.0334(12) 0.0331(12) 0.0327(12) 0.0015(9) 0.0187(10) -0.0024(9)
C4 0.0381(13) 0.0368(13) 0.0363(12) -0.0088(10) 0.0203(11) -0.0066(10)
C5 0.0323(12) 0.0491(14) 0.0246(11) -0.0069(10) 0.0146(9) -0.0035(10)
C6 0.0247(10) 0.0433(13) 0.0246(11) -0.0006(9) 0.0151(9) 0.0024(9)
C7 0.0310(11) 0.0390(12) 0.0217(10) 0.0011(9) 0.0104(9) 0.0056(9)
C8 0.0280(12) 0.0596(16) 0.0365(13) -0.0093(11) 0.0103(10) 0.0039(11)
C9 0.0582(16) 0.0511(15) 0.0294(13) 0.0093(11) 0.0171(12) 0.0191(13)
C10 0.0362(12) 0.0491(14) 0.0248(11) 0.0031(10) 0.0152(10) 0.0092(10)
C11 0.0479(15) 0.0599(16) 0.0297(12) 0.0122(11) 0.0215(11) 0.0085(12)
C12 0.0411(14) 0.0701(18) 0.0257(12) 0.0010(12) 0.0110(11) 0.0085(12)
C13 0.0223(10) 0.0267(10) 0.0170(9) 0.0016(7) 0.0058(8) 0.0011(8)
C14 0.0290(11) 0.0436(13) 0.0316(12) 0.0044(10) 0.0186(10) -0.0051(9)
C15 0.0299(11) 0.0374(13) 0.0306(12) 0.0055(9) 0.0150(9) -0.0060(9)
C16 0.0254(10) 0.0285(11) 0.0226(10) 0.0018(8) 0.0079(8) -0.0022(8)
C17 0.0401(13) 0.0275(12) 0.0348(12) 0.0029(9) 0.0107(10) -0.0069(9)
C18 0.048(2) 0.0240(16) 0.0410(19) 0.000 0.0115(16) 0.000
C36 0.0269(10) 0.0366(12) 0.0227(10) -0.0046(8) 0.0112(9) -0.0012(9)
C37 0.0313(11) 0.0387(12) 0.0257(11) -0.0065(9) 0.0108(9) 0.0016(9)
C38 0.0397(13) 0.0378(13) 0.0390(13) -0.0119(10) 0.0183(11) -0.0003(10)
C39 0.0419(13) 0.0470(14) 0.0370(13) -0.0210(11) 0.0183(11) -0.0090(11)
C40 0.0313(12) 0.0572(16) 0.0306(12) -0.0149(11) 0.0077(10) -0.0040(11)
C41 0.0306(12) 0.0453(13) 0.0271(12) -0.0063(10) 0.0081(10) 0.0027(10)
C42 0.0258(10) 0.0329(11) 0.0166(10) -0.0002(8) 0.0063(8) 0.0020(8)
C43 0.0297(11) 0.0379(12) 0.0290(11) 0.0018(9) 0.0106(9) 0.0014(9)
C44 0.0270(11) 0.0520(15) 0.0375(13) -0.0036(11) 0.0124(10) 0.0045(10)
C45 0.0370(13) 0.0456(15) 0.0432(14) -0.0049(11) 0.0112(11) 0.0138(11)
C46 0.0492(15) 0.0323(13) 0.0419(14) 0.0005(10) 0.0158(12) 0.0065(11)
C47 0.0341(12) 0.0338(12) 0.0305(12) -0.0012(9) 0.0116(10) -0.0006(9)
Fe1 0.0206(2) 0.0222(2) 0.0168(2) 0.000 0.00858(16) 0.000
N1 0.0239(9) 0.0332(10) 0.0217(9) 0.0010(7) 0.0124(7) -0.0022(7)
N2 0.0252(9) 0.0271(9) 0.0240(9) 0.0022(7) 0.0109(7) -0.0044(7)
N3 0.0239(12) 0.0250(12) 0.0188(12) 0.000 0.0055(10) 0.000
Si1 0.0216(3) 0.0291(3) 0.0177(3) -0.0003(2) 0.0077(2) 0.0006(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.406(3) . ?
C1 C6 1.411(3) . ?
C1 N1 1.447(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.520(3) . ?
C7 C9 1.521(3) . ?
C7 C8 1.536(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.533(3) . ?
C10 C11 1.541(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.390(2) . ?
C13 N2 1.406(3) . ?
C13 Fe1 1.9160(19) . ?
C14 C15 1.325(3) . ?
C14 N1 1.403(3) . ?
C14 H14 0.9500 . ?
C15 N2 1.391(2) . ?
C15 H15 0.9500 . ?
C16 N3 1.352(2) . ?
C16 C17 1.381(3) . ?
C16 N2 1.382(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C17 1.385(3) 2 ?
C18 H18 0.9500 . ?
C36 C37 1.396(3) . ?
C36 C41 1.407(3) . ?
C36 Si1 1.903(2) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.391(3) . ?
C42 C47 1.393(3) . ?
C42 Si1 1.903(2) . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
Fe1 N3 1.882(2) . ?
Fe1 C13 1.9160(19) 2 ?
Fe1 Si1 2.3210(10) 2 ?
Fe1 Si1 2.3210(10) . ?
Fe1 H98 1.616(15) . ?
N3 C16 1.352(2) 2 ?
Si1 H1 1.45(2) . ?

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
C2 C1 C6 121.81(19) . . ?
C2 C1 N1 119.42(17) . . ?
C6 C1 N1 118.59(18) . . ?
C3 C2 C1 117.81(19) . . ?
C3 C2 C7 120.75(19) . . ?
C1 C2 C7 121.19(19) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 C10 119.31(19) . . ?
C1 C6 C10 123.2(2) . . ?
C2 C7 C9 113.54(19) . . ?
C2 C7 C8 108.80(17) . . ?
C9 C7 C8 109.97(19) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 113.5(2) . . ?
C6 C10 C11 109.42(18) . . ?
C12 C10 C11 108.23(19) . . ?
C6 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 101.14(15) . . ?
N1 C13 Fe1 146.30(15) . . ?
N2 C13 Fe1 112.54(13) . . ?
C15 C14 N1 109.05(18) . . ?
C15 C14 H14 125.5 . . ?
N1 C14 H14 125.5 . . ?
C14 C15 N2 105.67(18) . . ?
C14 C15 H15 127.2 . . ?
N2 C15 H15 127.2 . . ?
N3 C16 C17 122.9(2) . . ?
N3 C16 N2 108.59(18) . . ?
C17 C16 N2 128.54(19) . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C17 120.9(3) 2 . ?
C17 C18 H18 119.5 2 . ?
C17 C18 H18 119.5 . . ?
C37 C36 C41 116.8(2) . . ?
C37 C36 Si1 122.29(16) . . ?
C41 C36 Si1 120.67(17) . . ?
C38 C37 C36 122.0(2) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 121.2(2) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C43 C42 C47 116.09(19) . . ?
C43 C42 Si1 123.86(16) . . ?
C47 C42 Si1 119.93(16) . . ?
C42 C43 C44 122.2(2) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 120.0(2) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 122.5(2) . . ?
C46 C47 H47 118.8 . . ?
C42 C47 H47 118.8 . . ?
N3 Fe1 C13 80.59(6) . . ?
N3 Fe1 C13 80.59(6) . 2 ?
C13 Fe1 C13 161.17(12) . 2 ?
N3 Fe1 Si1 87.183(16) . 2 ?
C13 Fe1 Si1 93.81(6) . 2 ?
C13 Fe1 Si1 85.26(6) 2 2 ?
N3 Fe1 Si1 87.183(16) . . ?
C13 Fe1 Si1 85.26(6) . . ?
C13 Fe1 Si1 93.81(6) 2 . ?
Si1 Fe1 Si1 174.37(3) 2 . ?
N3 Fe1 H98 168.4(6) . . ?
C13 Fe1 H98 97.4(8) . . ?
C13 Fe1 H98 101.0(8) 2 . ?
Si1 Fe1 H98 81.6(6) 2 . ?
Si1 Fe1 H98 104.1(6) . . ?
C13 N1 C14 110.95(17) . . ?
C13 N1 C1 127.09(16) . . ?
C14 N1 C1 120.96(16) . . ?
C16 N2 C15 129.55(18) . . ?
C16 N2 C13 117.16(16) . . ?
C15 N2 C13 113.15(17) . . ?
C16 N3 C16 118.1(2) . 2 ?
C16 N3 Fe1 120.95(12) . . ?
C16 N3 Fe1 120.95(12) 2 . ?
C36 Si1 C42 107.20(9) . . ?
C36 Si1 Fe1 120.95(7) . . ?
C42 Si1 Fe1 114.14(6) . . ?
C36 Si1 H1 102.1(9) . . ?
C42 Si1 H1 101.3(9) . . ?
Fe1 Si1 H1 108.7(9) . . ?

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
C6 C1 C2 C3 -3.6(3) . . . . ?
N1 C1 C2 C3 -178.65(17) . . . . ?
C6 C1 C2 C7 170.62(18) . . . . ?
N1 C1 C2 C7 -4.4(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 -173.73(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C10 173.0(2) . . . . ?
C2 C1 C6 C5 4.1(3) . . . . ?
N1 C1 C6 C5 179.18(17) . . . . ?
C2 C1 C6 C10 -170.22(18) . . . . ?
N1 C1 C6 C10 4.9(3) . . . . ?
C3 C2 C7 C9 -26.5(3) . . . . ?
C1 C2 C7 C9 159.48(19) . . . . ?
C3 C2 C7 C8 96.3(2) . . . . ?
C1 C2 C7 C8 -77.7(2) . . . . ?
C5 C6 C10 C12 43.2(3) . . . . ?
C1 C6 C10 C12 -142.6(2) . . . . ?
C5 C6 C10 C11 -77.8(3) . . . . ?
C1 C6 C10 C11 96.4(2) . . . . ?
N1 C14 C15 N2 0.5(2) . . . . ?
N3 C16 C17 C18 1.6(3) . . . . ?
N2 C16 C17 C18 -179.42(17) . . . . ?
C16 C17 C18 C17 -0.76(14) . . . 2 ?
C41 C36 C37 C38 -0.5(3) . . . . ?
Si1 C36 C37 C38 -174.83(17) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C36 -1.2(4) . . . . ?
C37 C36 C41 C40 1.4(3) . . . . ?
Si1 C36 C41 C40 175.83(17) . . . . ?
C47 C42 C43 C44 -0.2(3) . . . . ?
Si1 C42 C43 C44 175.87(17) . . . . ?
C42 C43 C44 C45 0.8(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C45 C46 C47 C42 0.5(4) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
Si1 C42 C47 C46 -176.67(17) . . . . ?
N1 C13 Fe1 N3 -174.7(3) . . . . ?
N2 C13 Fe1 N3 3.45(12) . . . . ?
N1 C13 Fe1 C13 -174.7(3) . . . 2 ?
N2 C13 Fe1 C13 3.45(12) . . . 2 ?
N1 C13 Fe1 Si1 98.8(2) . . . 2 ?
N2 C13 Fe1 Si1 -83.06(13) . . . 2 ?
N1 C13 Fe1 Si1 -86.8(2) . . . . ?
N2 C13 Fe1 Si1 91.37(13) . . . . ?
N2 C13 N1 C14 2.1(2) . . . . ?
Fe1 C13 N1 C14 -179.6(2) . . . . ?
N2 C13 N1 C1 -166.33(17) . . . . ?
Fe1 C13 N1 C1 11.9(4) . . . . ?
C15 C14 N1 C13 -1.8(2) . . . . ?
C15 C14 N1 C1 167.50(19) . . . . ?
C2 C1 N1 C13 -85.6(2) . . . . ?
C6 C1 N1 C13 99.2(2) . . . . ?
C2 C1 N1 C14 107.0(2) . . . . ?
C6 C1 N1 C14 -68.2(2) . . . . ?
N3 C16 N2 C15 178.44(17) . . . . ?
C17 C16 N2 C15 -0.6(3) . . . . ?
N3 C16 N2 C13 3.0(2) . . . . ?
C17 C16 N2 C13 -176.0(2) . . . . ?
C14 C15 N2 C16 -174.7(2) . . . . ?
C14 C15 N2 C13 0.9(2) . . . . ?
N1 C13 N2 C16 174.27(16) . . . . ?
Fe1 C13 N2 C16 -4.7(2) . . . . ?
N1 C13 N2 C15 -1.9(2) . . . . ?
Fe1 C13 N2 C15 179.18(13) . . . . ?
C17 C16 N3 C16 -0.84(15) . . . 2 ?
N2 C16 N3 C16 -179.98(18) . . . 2 ?
C17 C16 N3 Fe1 179.16(15) . . . . ?
N2 C16 N3 Fe1 0.02(18) . . . . ?
C13 Fe1 N3 C16 -2.03(11) . . . . ?
C13 Fe1 N3 C16 177.97(11) 2 . . . ?
Si1 Fe1 N3 C16 92.31(10) 2 . . . ?
Si1 Fe1 N3 C16 -87.69(10) . . . . ?
C13 Fe1 N3 C16 177.97(11) . . . 2 ?
C13 Fe1 N3 C16 -2.03(11) 2 . . 2 ?
Si1 Fe1 N3 C16 -87.70(10) 2 . . 2 ?
Si1 Fe1 N3 C16 92.30(10) . . . 2 ?
C37 C36 Si1 C42 -158.53(17) . . . . ?
C41 C36 Si1 C42 27.35(19) . . . . ?
C37 C36 Si1 Fe1 -25.3(2) . . . . ?
C41 C36 Si1 Fe1 160.57(15) . . . . ?
C43 C42 Si1 C36 46.63(19) . . . . ?
C47 C42 Si1 C36 -137.43(16) . . . . ?
C43 C42 Si1 Fe1 -90.15(17) . . . . ?
C47 C42 Si1 Fe1 85.79(17) . . . . ?
N3 Fe1 Si1 C36 -178.68(7) . . . . ?
C13 Fe1 Si1 C36 100.55(10) . . . . ?
C13 Fe1 Si1 C36 -98.31(10) 2 . . . ?
N3 Fe1 Si1 C42 -48.39(7) . . . . ?
C13 Fe1 Si1 C42 -129.16(9) . . . . ?
C13 Fe1 Si1 C42 31.98(9) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.052

#==END

data_5
_database_code_depnum_ccdc_archive 'CCDC 727080'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H67 Fe N7 Si2'
_chemical_formula_sum            'C53 H67 Fe N7 Si2'
_chemical_formula_weight         914.17

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   19.556(5)
_cell_length_b                   17.102(5)
_cell_length_c                   15.405(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.316(3)
_cell_angle_gamma                90.00
_cell_volume                     4919(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    801
_cell_measurement_theta_min      4.96
_cell_measurement_theta_max      24.80

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.7977
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 16.2smx'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5
_diffrn_reflns_number            17290
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         30.03
_reflns_number_total             5048
_reflns_number_gt                3251
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_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.

The dataset was collected at station 9.8 at Daresbury SRS, resulting in the
level A errors in the CIFcheck.
;

_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^)+(0.1231P)^2^+5.9879P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5048
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2172
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.3873(2) 0.1408(3) 0.8876(3) 0.0324(9) Uani 1 1 d . . .
C2 C 0.4158(2) 0.1294(3) 0.9824(3) 0.0369(10) Uani 1 1 d . . .
C3 C 0.4228(2) 0.0532(3) 1.0144(3) 0.0432(12) Uani 1 1 d . . .
H3 H 0.4412 0.0443 1.0780 0.052 Uiso 1 1 calc R . .
C4 C 0.4037(3) -0.0107(3) 0.9565(4) 0.0466(12) Uani 1 1 d . . .
H4 H 0.4113 -0.0624 0.9798 0.056 Uiso 1 1 calc R . .
C5 C 0.3733(2) 0.0024(3) 0.8640(3) 0.0415(11) Uani 1 1 d . . .
H5 H 0.3587 -0.0409 0.8243 0.050 Uiso 1 1 calc R . .
C6 C 0.3637(2) 0.0775(3) 0.8285(3) 0.0351(10) Uani 1 1 d . . .
C7 C 0.4341(3) 0.1956(3) 1.0520(3) 0.0422(11) Uani 1 1 d . . .
H7 H 0.4382 0.2451 1.0194 0.051 Uiso 1 1 calc R . .
C8 C 0.5051(3) 0.1827(4) 1.1269(3) 0.0533(14) Uani 1 1 d . . .
H8A H 0.4996 0.1396 1.1663 0.080 Uiso 1 1 calc R . .
H8B H 0.5182 0.2305 1.1631 0.080 Uiso 1 1 calc R . .
H8C H 0.5427 0.1698 1.0992 0.080 Uiso 1 1 calc R . .
C9 C 0.3730(3) 0.2059(4) 1.0957(4) 0.0577(14) Uani 1 1 d . . .
H9A H 0.3275 0.2133 1.0478 0.087 Uiso 1 1 calc R . .
H9B H 0.3827 0.2517 1.1357 0.087 Uiso 1 1 calc R . .
H9C H 0.3699 0.1591 1.1312 0.087 Uiso 1 1 calc R . .
C10 C 0.3222(3) 0.0910(3) 0.7285(3) 0.0407(11) Uani 1 1 d . . .
H10 H 0.3427 0.1380 0.7066 0.049 Uiso 1 1 calc R . .
C11 C 0.2434(3) 0.1077(3) 0.7202(3) 0.0512(13) Uani 1 1 d . . .
H11A H 0.2164 0.1152 0.6561 0.077 Uiso 1 1 calc R . .
H11B H 0.2401 0.1551 0.7545 0.077 Uiso 1 1 calc R . .
H11C H 0.2233 0.0634 0.7448 0.077 Uiso 1 1 calc R . .
C12 C 0.3260(3) 0.0223(3) 0.6676(4) 0.0622(16) Uani 1 1 d . . .
H12A H 0.3762 0.0088 0.6759 0.093 Uiso 1 1 calc R . .
H12B H 0.3029 0.0365 0.6040 0.093 Uiso 1 1 calc R . .
H12C H 0.3013 -0.0227 0.6838 0.093 Uiso 1 1 calc R . .
C13 C 0.4260(2) 0.2534(2) 0.8061(3) 0.0290(9) Uani 1 1 d . . .
C14 C 0.3375(2) 0.2761(3) 0.8728(3) 0.0355(10) Uani 1 1 d . . .
H14 H 0.3020 0.2661 0.9021 0.043 Uiso 1 1 calc R . .
C15 C 0.3530(2) 0.3469(3) 0.8448(3) 0.0344(10) Uani 1 1 d . . .
H15 H 0.3316 0.3957 0.8508 0.041 Uiso 1 1 calc R . .
C16 C 0.4503(2) 0.3852(2) 0.7765(3) 0.0301(9) Uani 1 1 d . . .
C17 C 0.4479(3) 0.4653(3) 0.7776(3) 0.0407(11) Uani 1 1 d . . .
H17 H 0.4121 0.4918 0.7965 0.049 Uiso 1 1 calc R . .
C18 C 0.5000 0.5076(4) 0.7500 0.0473(17) Uani 1 2 d S . .
H18 H 0.5000 0.5631 0.7500 0.057 Uiso 1 2 calc SR . .
C19 C 0.6280(2) 0.3328(3) 0.9320(3) 0.0304(9) Uani 1 1 d . . .
C20 C 0.5973(2) 0.3937(3) 0.9713(3) 0.0325(9) Uani 1 1 d . . .
C21 C 0.6245(2) 0.4695(3) 0.9799(3) 0.0361(10) Uani 1 1 d . . .
H21 H 0.6025 0.5086 1.0063 0.043 Uiso 1 1 calc R . .
C22 C 0.6829(2) 0.4895(3) 0.9510(3) 0.0371(10) Uani 1 1 d . . .
C23 C 0.7161(2) 0.4295(3) 0.9162(3) 0.0366(10) Uani 1 1 d . . .
H23 H 0.7573 0.4415 0.8981 0.044 Uiso 1 1 calc R . .
C24 C 0.6906(2) 0.3529(3) 0.9075(3) 0.0335(10) Uani 1 1 d . . .
C25 C 0.5363(2) 0.3770(3) 1.0108(3) 0.0398(11) Uani 1 1 d . . .
H25A H 0.5207 0.4259 1.0322 0.060 Uiso 1 1 calc R . .
H25B H 0.5527 0.3405 1.0619 0.060 Uiso 1 1 calc R . .
H25C H 0.4961 0.3537 0.9638 0.060 Uiso 1 1 calc R . .
C26 C 0.7107(3) 0.5718(3) 0.9571(4) 0.0484(12) Uani 1 1 d . . .
H26A H 0.6758 0.6075 0.9701 0.073 Uiso 1 1 calc R . .
H26B H 0.7184 0.5865 0.8992 0.073 Uiso 1 1 calc R . .
H26C H 0.7561 0.5753 1.0059 0.073 Uiso 1 1 calc R . .
C27 C 0.7330(2) 0.2921(3) 0.8743(3) 0.0369(10) Uani 1 1 d . . .
H27A H 0.7720 0.3177 0.8573 0.055 Uiso 1 1 calc R . .
H27B H 0.7015 0.2652 0.8212 0.055 Uiso 1 1 calc R . .
H27C H 0.7530 0.2541 0.9228 0.055 Uiso 1 1 calc R . .
N1 N 0.38163(18) 0.2199(2) 0.8519(2) 0.0300(8) Uani 1 1 d . . .
N2 N 0.40726(17) 0.3328(2) 0.8051(2) 0.0290(8) Uani 1 1 d . . .
N3 N 0.5000 0.3443(3) 0.7500 0.0282(10) Uani 1 2 d S . .
N4 N 0.5000 0.1275(4) 0.7500 0.0514(15) Uani 1 2 d S . .
N5 N 0.5000 0.0604(4) 0.7500 0.0639(18) Uani 1 2 d S . .
Si1 Si 0.58231(6) 0.23469(7) 0.89912(7) 0.0292(3) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.23429(5) 0.7500 0.0260(3) Uani 1 2 d S . .
H2 H 0.634(2) 0.179(2) 0.917(3) 0.030(11) Uiso 1 1 d . . .
H1 H 0.553(2) 0.213(3) 0.969(3) 0.044(13) Uiso 1 1 d . . .

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 0.035(2) 0.037(2) 0.031(2) 0.0046(18) 0.0200(18) 0.0030(18)
C2 0.032(2) 0.051(3) 0.032(2) 0.007(2) 0.0157(18) -0.001(2)
C3 0.038(3) 0.059(3) 0.034(3) 0.015(2) 0.015(2) 0.002(2)
C4 0.039(3) 0.050(3) 0.055(3) 0.015(2) 0.021(2) 0.003(2)
C5 0.045(3) 0.039(3) 0.047(3) 0.002(2) 0.022(2) 0.000(2)
C6 0.036(2) 0.039(2) 0.034(2) -0.0002(19) 0.0163(19) -0.0005(19)
C7 0.046(3) 0.055(3) 0.029(2) 0.001(2) 0.016(2) -0.001(2)
C8 0.057(3) 0.074(4) 0.029(3) 0.005(2) 0.013(2) -0.001(3)
C9 0.068(4) 0.072(4) 0.042(3) 0.003(3) 0.031(3) 0.004(3)
C10 0.049(3) 0.042(3) 0.033(2) 0.000(2) 0.015(2) -0.004(2)
C11 0.049(3) 0.059(3) 0.040(3) 0.004(2) 0.004(2) -0.012(2)
C12 0.094(5) 0.059(4) 0.040(3) -0.012(3) 0.030(3) 0.002(3)
C13 0.031(2) 0.036(2) 0.0205(19) 0.0015(16) 0.0087(16) -0.0013(17)
C14 0.036(2) 0.046(3) 0.029(2) -0.0027(19) 0.0159(18) 0.0003(19)
C15 0.037(2) 0.041(3) 0.030(2) -0.0066(18) 0.0160(18) 0.0054(19)
C16 0.035(2) 0.032(2) 0.024(2) -0.0025(17) 0.0109(17) 0.0016(18)
C17 0.053(3) 0.039(3) 0.038(3) 0.001(2) 0.026(2) 0.005(2)
C18 0.072(5) 0.028(3) 0.050(4) 0.000 0.030(4) 0.000
C19 0.030(2) 0.041(2) 0.019(2) -0.0011(17) 0.0049(16) 0.0001(18)
C20 0.030(2) 0.040(2) 0.026(2) -0.0026(18) 0.0068(17) -0.0035(18)
C21 0.037(2) 0.042(3) 0.029(2) -0.0075(19) 0.0106(19) 0.0002(19)
C22 0.036(2) 0.041(3) 0.033(2) -0.0052(19) 0.0086(19) -0.0052(19)
C23 0.031(2) 0.047(3) 0.033(2) -0.0009(19) 0.0117(19) -0.0067(19)
C24 0.031(2) 0.044(3) 0.025(2) -0.0022(18) 0.0060(17) -0.0010(19)
C25 0.037(2) 0.049(3) 0.036(2) -0.008(2) 0.015(2) -0.001(2)
C26 0.050(3) 0.045(3) 0.054(3) -0.007(2) 0.021(2) -0.009(2)
C27 0.033(2) 0.043(2) 0.036(2) -0.003(2) 0.0125(19) -0.0016(19)
N1 0.0339(19) 0.037(2) 0.0245(17) -0.0024(14) 0.0163(15) -0.0007(15)
N2 0.0321(18) 0.0325(19) 0.0262(17) -0.0001(14) 0.0146(14) 0.0033(15)
N3 0.031(3) 0.035(3) 0.020(2) 0.000 0.0091(19) 0.000
N4 0.050(4) 0.062(4) 0.047(4) 0.000 0.024(3) 0.000
N5 0.075(5) 0.050(4) 0.076(5) 0.000 0.036(4) 0.000
Si1 0.0320(6) 0.0343(6) 0.0223(6) 0.0001(5) 0.0096(5) -0.0008(5)
Fe1 0.0275(4) 0.0319(5) 0.0205(4) 0.000 0.0100(3) 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.402(6) . ?
C1 C2 1.412(6) . ?
C1 N1 1.452(5) . ?
C2 C3 1.387(7) . ?
C2 C7 1.527(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.530(6) . ?
C7 C8 1.533(7) . ?
C7 C9 1.547(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.519(7) . ?
C10 C11 1.536(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.394(5) . ?
C13 N2 1.405(5) . ?
C13 Fe1 1.922(4) . ?
C14 C15 1.350(6) . ?
C14 N1 1.391(5) . ?
C14 H14 0.9500 . ?
C15 N2 1.393(5) . ?
C15 H15 0.9500 . ?
C16 N3 1.355(5) . ?
C16 C17 1.370(6) . ?
C16 N2 1.388(5) . ?
C17 C18 1.414(6) . ?
C17 H17 0.9500 . ?
C18 C17 1.414(6) 2_656 ?
C18 H18 0.9500 . ?
C19 C20 1.424(6) . ?
C19 C24 1.426(6) . ?
C19 Si1 1.898(4) . ?
C20 C21 1.393(6) . ?
C20 C25 1.519(6) . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(6) . ?
C22 C26 1.503(6) . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C24 C27 1.511(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N3 C16 1.355(5) 2_656 ?
N3 Fe1 1.882(5) . ?
N4 N5 1.147(9) . ?
N4 Fe1 1.827(7) . ?
Si1 Fe1 2.3805(12) . ?
Si1 H2 1.35(4) . ?
Si1 H1 1.41(5) . ?
Fe1 C13 1.922(4) 2_656 ?
Fe1 Si1 2.3805(12) 2_656 ?

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
C6 C1 C2 121.2(4) . . ?
C6 C1 N1 120.0(4) . . ?
C2 C1 N1 118.8(4) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 118.0(4) . . ?
C1 C2 C7 124.2(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C10 120.4(4) . . ?
C1 C6 C10 120.7(4) . . ?
C2 C7 C8 113.2(4) . . ?
C2 C7 C9 109.8(4) . . ?
C8 C7 C9 109.4(4) . . ?
C2 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 113.3(4) . . ?
C12 C10 C11 108.9(4) . . ?
C6 C10 C11 109.3(4) . . ?
C12 C10 H10 108.4 . . ?
C6 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 101.7(3) . . ?
N1 C13 Fe1 145.4(3) . . ?
N2 C13 Fe1 112.9(3) . . ?
C15 C14 N1 109.4(4) . . ?
C15 C14 H14 125.3 . . ?
N1 C14 H14 125.3 . . ?
C14 C15 N2 105.0(4) . . ?
C14 C15 H15 127.5 . . ?
N2 C15 H15 127.5 . . ?
N3 C16 C17 123.3(4) . . ?
N3 C16 N2 108.7(4) . . ?
C17 C16 N2 128.0(4) . . ?
C16 C17 C18 118.5(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C17 118.5(6) . 2_656 ?
C17 C18 H18 120.8 . . ?
C17 C18 H18 120.8 2_656 . ?
C20 C19 C24 116.2(4) . . ?
C20 C19 Si1 122.4(3) . . ?
C24 C19 Si1 121.0(3) . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 C25 117.5(4) . . ?
C19 C20 C25 120.9(4) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.5(4) . . ?
C21 C22 C26 122.0(4) . . ?
C23 C22 C26 120.6(4) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 C27 117.6(4) . . ?
C19 C24 C27 121.7(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 N1 C13 110.8(3) . . ?
C14 N1 C1 122.6(3) . . ?
C13 N1 C1 125.9(3) . . ?
C16 N2 C15 129.8(4) . . ?
C16 N2 C13 116.5(3) . . ?
C15 N2 C13 113.1(3) . . ?
C16 N3 C16 117.9(5) 2_656 . ?
C16 N3 Fe1 121.0(3) 2_656 . ?
C16 N3 Fe1 121.0(3) . . ?
N5 N4 Fe1 180.000(1) . . ?
C19 Si1 Fe1 112.93(13) . . ?
C19 Si1 H2 107.5(17) . . ?
Fe1 Si1 H2 116.6(17) . . ?
C19 Si1 H1 107.0(19) . . ?
Fe1 Si1 H1 115.2(19) . . ?
H2 Si1 H1 96(3) . . ?
N4 Fe1 N3 180.000(1) . . ?
N4 Fe1 C13 99.79(13) . 2_656 ?
N3 Fe1 C13 80.21(13) . 2_656 ?
N4 Fe1 C13 99.79(13) . . ?
N3 Fe1 C13 80.21(13) . . ?
C13 Fe1 C13 160.4(3) 2_656 . ?
N4 Fe1 Si1 90.17(3) . . ?
N3 Fe1 Si1 89.83(3) . . ?
C13 Fe1 Si1 92.86(12) 2_656 . ?
C13 Fe1 Si1 87.09(12) . . ?
N4 Fe1 Si1 90.17(3) . 2_656 ?
N3 Fe1 Si1 89.83(3) . 2_656 ?
C13 Fe1 Si1 87.09(12) 2_656 2_656 ?
C13 Fe1 Si1 92.86(12) . 2_656 ?
Si1 Fe1 Si1 179.67(7) . 2_656 ?

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
C6 C1 C2 C3 3.0(6) . . . . ?
N1 C1 C2 C3 -177.9(4) . . . . ?
C6 C1 C2 C7 -172.3(4) . . . . ?
N1 C1 C2 C7 6.7(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C7 C2 C3 C4 176.5(4) . . . . ?
C2 C3 C4 C5 -3.3(7) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C4 C5 C6 C1 1.8(7) . . . . ?
C4 C5 C6 C10 -172.8(4) . . . . ?
C2 C1 C6 C5 -4.3(6) . . . . ?
N1 C1 C6 C5 176.7(4) . . . . ?
C2 C1 C6 C10 170.2(4) . . . . ?
N1 C1 C6 C10 -8.8(6) . . . . ?
C3 C2 C7 C8 46.5(5) . . . . ?
C1 C2 C7 C8 -138.2(4) . . . . ?
C3 C2 C7 C9 -76.1(5) . . . . ?
C1 C2 C7 C9 99.3(5) . . . . ?
C5 C6 C10 C12 -28.0(6) . . . . ?
C1 C6 C10 C12 157.6(4) . . . . ?
C5 C6 C10 C11 93.6(5) . . . . ?
C1 C6 C10 C11 -80.8(5) . . . . ?
N1 C14 C15 N2 0.7(5) . . . . ?
N3 C16 C17 C18 -0.2(6) . . . . ?
N2 C16 C17 C18 176.2(3) . . . . ?
C16 C17 C18 C17 0.1(3) . . . 2_656 ?
C24 C19 C20 C21 3.8(6) . . . . ?
Si1 C19 C20 C21 -168.2(3) . . . . ?
C24 C19 C20 C25 -172.4(4) . . . . ?
Si1 C19 C20 C25 15.6(5) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C25 C20 C21 C22 176.1(4) . . . . ?
C20 C21 C22 C23 -2.9(6) . . . . ?
C20 C21 C22 C26 177.8(4) . . . . ?
C21 C22 C23 C24 2.3(7) . . . . ?
C26 C22 C23 C24 -178.3(4) . . . . ?
C22 C23 C24 C19 1.4(6) . . . . ?
C22 C23 C24 C27 -176.6(4) . . . . ?
C20 C19 C24 C23 -4.3(6) . . . . ?
Si1 C19 C24 C23 167.8(3) . . . . ?
C20 C19 C24 C27 173.5(4) . . . . ?
Si1 C19 C24 C27 -14.3(5) . . . . ?
C15 C14 N1 C13 -2.1(5) . . . . ?
C15 C14 N1 C1 168.5(4) . . . . ?
N2 C13 N1 C14 2.5(4) . . . . ?
Fe1 C13 N1 C14 -179.8(4) . . . . ?
N2 C13 N1 C1 -167.8(4) . . . . ?
Fe1 C13 N1 C1 9.9(7) . . . . ?
C6 C1 N1 C14 114.9(4) . . . . ?
C2 C1 N1 C14 -64.1(5) . . . . ?
C6 C1 N1 C13 -75.9(5) . . . . ?
C2 C1 N1 C13 105.1(4) . . . . ?
N3 C16 N2 C15 174.4(3) . . . . ?
C17 C16 N2 C15 -2.5(7) . . . . ?
N3 C16 N2 C13 3.7(5) . . . . ?
C17 C16 N2 C13 -173.2(4) . . . . ?
C14 C15 N2 C16 -169.9(4) . . . . ?
C14 C15 N2 C13 1.0(5) . . . . ?
N1 C13 N2 C16 170.1(3) . . . . ?
Fe1 C13 N2 C16 -8.5(4) . . . . ?
N1 C13 N2 C15 -2.2(4) . . . . ?
Fe1 C13 N2 C15 179.3(3) . . . . ?
C17 C16 N3 C16 0.1(3) . . . 2_656 ?
N2 C16 N3 C16 -176.9(4) . . . 2_656 ?
C17 C16 N3 Fe1 -179.9(3) . . . . ?
N2 C16 N3 Fe1 3.1(4) . . . . ?
C20 C19 Si1 Fe1 86.6(3) . . . . ?
C24 C19 Si1 Fe1 -85.0(3) . . . . ?
C16 N3 Fe1 C13 -6.2(2) 2_656 . . 2_656 ?
C16 N3 Fe1 C13 173.8(2) . . . 2_656 ?
C16 N3 Fe1 C13 173.8(2) 2_656 . . . ?
C16 N3 Fe1 C13 -6.2(2) . . . . ?
C16 N3 Fe1 Si1 86.7(2) 2_656 . . . ?
C16 N3 Fe1 Si1 -93.3(2) . . . . ?
C16 N3 Fe1 Si1 -93.3(2) 2_656 . . 2_656 ?
C16 N3 Fe1 Si1 86.7(2) . . . 2_656 ?
N1 C13 Fe1 N4 10.0(5) . . . . ?
N2 C13 Fe1 N4 -172.5(3) . . . . ?
N1 C13 Fe1 N3 -170.0(5) . . . . ?
N2 C13 Fe1 N3 7.5(3) . . . . ?
N1 C13 Fe1 C13 -170.0(5) . . . 2_656 ?
N2 C13 Fe1 C13 7.5(2) . . . 2_656 ?
N1 C13 Fe1 Si1 -79.6(5) . . . . ?
N2 C13 Fe1 Si1 97.9(3) . . . . ?
N1 C13 Fe1 Si1 100.7(5) . . . 2_656 ?
N2 C13 Fe1 Si1 -81.8(3) . . . 2_656 ?
C19 Si1 Fe1 N4 163.52(14) . . . . ?
C19 Si1 Fe1 N3 -16.48(14) . . . . ?
C19 Si1 Fe1 C13 63.71(19) . . . 2_656 ?
C19 Si1 Fe1 C13 -96.69(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.088

#==END