#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:12:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179780 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/76/7007644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007644
loop_
_publ_author_name
'Sciarone, Timo J. J.'
'Nijhuis, Christian A.'
'Meetsma, Auke'
'Hessen, Bart'
_publ_section_title
;
 Synthesis and reactivity of mono(amidinate) organoiron(II) complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4896
_journal_page_last               4904
_journal_paper_doi               10.1039/b608108h
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H55 Fe N3 Si'
_chemical_formula_sum            'C40 H55 Fe N3 Si'
_chemical_formula_weight         661.82
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2005-01-14 09:17:04'
_audit_creation_method
;
PLATON <TABLE ACC> option
SHELXL97-2 & Manual Editing
;
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 109.342(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.329(1)
_cell_length_b                   17.831(1)
_cell_length_c                   20.489(1)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.25
_cell_volume                     7697.2(7)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2004)
PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60961
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         15636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.0148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                10993
_reflns_number_total             15636
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b608108h.txt
_cod_data_source_block           CP955
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007644
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_squeezed_elec     0.0
_vrn_publ_code_void_volume       73.0
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe Uani 0.45088(1) 0.47420(2) 0.32793(2) 1.000 0.0155(1) . .
Si1 Si Uani 0.51586(3) 0.63788(3) 0.39613(3) 1.000 0.0207(2) . .
N11 N Uani 0.41010(8) 0.45694(9) 0.22164(9) 1.000 0.0142(5) . .
N12 N Uani 0.36945(8) 0.40418(9) 0.29569(9) 1.000 0.0146(5) . .
N13 N Uani 0.52514(8) 0.39405(9) 0.36593(9) 1.000 0.0180(6) . .
C11 C Uani 0.40222(10) 0.49430(11) 0.15795(10) 1.000 0.0149(6) . .
C12 C Uani 0.34829(10) 0.53982(11) 0.12617(11) 1.000 0.0175(7) . .
C13 C Uani 0.34491(11) 0.57815(12) 0.06576(12) 1.000 0.0204(7) . .
C14 C Uani 0.39307(12) 0.57426(12) 0.03765(12) 1.000 0.0245(8) . .
C15 C Uani 0.44587(11) 0.53085(12) 0.06943(12) 1.000 0.0206(7) . .
C16 C Uani 0.45105(10) 0.48997(11) 0.12892(11) 1.000 0.0169(7) . .
C17 C Uani 0.29719(10) 0.55329(12) 0.15913(12) 1.000 0.0195(7) . .
C18 C Uani 0.22997(13) 0.5583(2) 0.10700(17) 1.000 0.0432(10) . .
C19 C Uani 0.31418(16) 0.62345(15) 0.20431(19) 1.000 0.0408(11) . .
C110 C Uani 0.51012(11) 0.44376(12) 0.16505(12) 1.000 0.0199(7) . .
C111 C Uani 0.54204(14) 0.41090(15) 0.11632(15) 1.000 0.0300(9) . .
C112 C Uani 0.55795(12) 0.49069(14) 0.22174(14) 1.000 0.0274(8) . .
C113 C Uani 0.36575(10) 0.40996(10) 0.23011(11) 1.000 0.0139(6) . .
C114 C Uani 0.32113(10) 0.36716(10) 0.17121(10) 1.000 0.0143(6) . .
C115 C Uani 0.25737(11) 0.35796(12) 0.16414(12) 1.000 0.0181(7) . .
C116 C Uani 0.21725(12) 0.31811(12) 0.10811(12) 1.000 0.0223(7) . .
C117 C Uani 0.24095(12) 0.28568(12) 0.06036(12) 1.000 0.0235(7) . .
C118 C Uani 0.30457(12) 0.29366(12) 0.06746(12) 1.000 0.0229(8) . .
C119 C Uani 0.34427(11) 0.33488(11) 0.12220(11) 1.000 0.0169(7) . .
C120 C Uani 0.33128(9) 0.35768(11) 0.32257(10) 1.000 0.0145(6) . .
C121 C Uani 0.28840(10) 0.39361(11) 0.34983(11) 1.000 0.0180(7) . .
C122 C Uani 0.25376(11) 0.35010(12) 0.38107(12) 1.000 0.0203(7) . .
C123 C Uani 0.26112(11) 0.27304(12) 0.38647(12) 1.000 0.0214(7) . .
C124 C Uani 0.30332(10) 0.23860(12) 0.35994(11) 1.000 0.0196(7) . .
C125 C Uani 0.33913(10) 0.27879(11) 0.32768(11) 1.000 0.0161(6) . .
C126 C Uani 0.27775(11) 0.47818(12) 0.34346(12) 1.000 0.0205(7) . .
C127 C Uani 0.21031(12) 0.49787(14) 0.29662(15) 1.000 0.0282(8) . .
C128 C Uani 0.29151(15) 0.51549(15) 0.41410(15) 1.000 0.0327(9) . .
C129 C Uani 0.38385(10) 0.23577(11) 0.29946(11) 1.000 0.0172(7) . .
C130 C Uani 0.43441(12) 0.19352(13) 0.35692(13) 1.000 0.0227(8) . .
C131 C Uani 0.34746(12) 0.18130(13) 0.24201(12) 1.000 0.0222(7) . .
C132 C Uani 0.56262(12) 0.39882(13) 0.43229(12) 1.000 0.0249(8) . .
C133 C Uani 0.60663(12) 0.34496(13) 0.46415(13) 1.000 0.0284(8) . .
C134 C Uani 0.61342(11) 0.28319(12) 0.42692(12) 1.000 0.0238(7) . .
C135 C Uani 0.57577(11) 0.27780(12) 0.35835(12) 1.000 0.0234(8) . .
C136 C Uani 0.53284(11) 0.33394(12) 0.33016(12) 1.000 0.0199(7) . .
C137 C Uani 0.45776(12) 0.56336(12) 0.39311(12) 1.000 0.0206(8) . .
C138 C Uani 0.59658(12) 0.59831(15) 0.41154(15) 1.000 0.0295(9) . .
C139 C Uani 0.49165(14) 0.69039(15) 0.31193(14) 1.000 0.0313(9) . .
C140 C Uani 0.52511(16) 0.70824(16) 0.46706(16) 1.000 0.0383(10) . .
H13 H Uiso 0.3086(11) 0.6050(12) 0.0457(11) 1.000 0.022(6) . .
H14 H Uiso 0.3903(10) 0.6014(12) -0.0043(12) 1.000 0.023(6) . .
H15 H Uiso 0.4786(10) 0.5284(11) 0.0509(11) 1.000 0.016(6) . .
H17 H Uiso 0.2972(10) 0.5113(12) 0.1899(11) 1.000 0.021(6) . .
H18 H Uiso 0.2234(13) 0.5996(16) 0.0770(16) 1.000 0.052(9) . .
H18' H Uiso 0.1968(13) 0.5614(14) 0.1300(14) 1.000 0.050(8) . .
H18" H Uiso 0.2198(18) 0.509(2) 0.074(2) 1.000 0.117(15) . .
H19 H Uiso 0.3581(14) 0.6196(14) 0.2376(14) 1.000 0.046(9) . .
H19' H Uiso 0.2840(12) 0.6338(13) 0.2267(13) 1.000 0.039(7) . .
H19" H Uiso 0.3169(13) 0.6678(16) 0.1774(14) 1.000 0.050(8) . .
H110 H Uiso 0.4975(9) 0.4010(11) 0.1883(10) 1.000 0.010(5) . .
H111 H Uiso 0.5616(12) 0.4497(14) 0.0947(13) 1.000 0.040(7) . .
H111' H Uiso 0.5135(12) 0.3853(14) 0.0801(14) 1.000 0.038(8) . .
H111" H Uiso 0.5750(12) 0.3792(13) 0.1410(12) 1.000 0.029(7) . .
H112 H Uiso 0.5753(10) 0.5296(13) 0.2016(12) 1.000 0.025(6) . .
H112' H Uiso 0.5942(12) 0.4584(14) 0.2508(13) 1.000 0.039(7) . .
H112" H Uiso 0.5381(12) 0.5141(13) 0.2513(13) 1.000 0.035(7) . .
H115 H Uiso 0.2426(10) 0.3787(11) 0.1965(11) 1.000 0.015(6) . .
H116 H Uiso 0.1751(10) 0.3144(11) 0.1046(10) 1.000 0.013(6) . .
H117 H Uiso 0.2135(10) 0.2567(12) 0.0214(12) 1.000 0.022(6) . .
H118 H Uiso 0.3223(10) 0.2709(12) 0.0363(12) 1.000 0.022(6) . .
H119 H Uiso 0.3885(10) 0.3389(11) 0.1273(10) 1.000 0.013(5) . .
H122 H Uiso 0.2246(11) 0.3739(12) 0.3998(12) 1.000 0.027(6) . .
H123 H Uiso 0.2360(10) 0.2429(12) 0.4074(11) 1.000 0.021(6) . .
H124 H Uiso 0.3100(10) 0.1870(13) 0.3656(11) 1.000 0.026(6) . .
H126 H Uiso 0.3070(10) 0.5001(11) 0.3238(10) 1.000 0.016(6) . .
H127 H Uiso 0.2010(10) 0.4757(12) 0.2495(12) 1.000 0.024(6) . .
H127' H Uiso 0.2050(11) 0.5529(14) 0.2915(12) 1.000 0.031(7) . .
H127" H Uiso 0.1812(13) 0.4813(14) 0.3179(14) 1.000 0.046(8) . .
H128 H Uiso 0.2631(11) 0.4974(13) 0.4375(12) 1.000 0.028(7) . .
H128' H Uiso 0.2831(11) 0.5679(14) 0.4087(12) 1.000 0.031(7) . .
H128" H Uiso 0.3347(13) 0.5056(13) 0.4413(13) 1.000 0.037(7) . .
H129 H Uiso 0.4047(9) 0.2709(11) 0.2793(10) 1.000 0.012(5) . .
H130 H Uiso 0.4618(10) 0.2267(11) 0.3946(11) 1.000 0.016(6) . .
H130' H Uiso 0.4665(10) 0.1685(12) 0.3387(11) 1.000 0.020(6) . .
H130" H Uiso 0.4130(10) 0.1564(12) 0.3781(12) 1.000 0.026(6) . .
H131 H Uiso 0.3233(10) 0.1433(12) 0.2585(11) 1.000 0.018(6) . .
H131' H Uiso 0.3764(11) 0.1540(13) 0.2223(12) 1.000 0.028(6) . .
H131" H Uiso 0.3161(11) 0.2075(13) 0.2064(12) 1.000 0.031(7) . .
H132 H Uiso 0.5563(11) 0.4427(13) 0.4556(12) 1.000 0.032(7) . .
H133 H Uiso 0.6299(11) 0.3495(13) 0.5095(13) 1.000 0.029(7) . .
H134 H Uiso 0.6432(11) 0.2419(13) 0.4490(12) 1.000 0.029(6) . .
H135 H Uiso 0.5795(10) 0.2357(12) 0.3306(11) 1.000 0.018(6) . .
H136 H Uiso 0.5059(10) 0.3306(11) 0.2856(12) 1.000 0.019(6) . .
H137 H Uiso 0.4172(12) 0.5854(13) 0.3825(12) 1.000 0.033(7) . .
H137' H Uiso 0.4670(10) 0.5444(12) 0.4386(12) 1.000 0.025(6) . .
H138 H Uiso 0.6132(13) 0.5781(15) 0.4585(15) 1.000 0.049(8) . .
H138' H Uiso 0.6241(12) 0.6352(14) 0.4081(12) 1.000 0.033(7) . .
H138" H Uiso 0.5994(12) 0.5588(15) 0.3772(14) 1.000 0.048(8) . .
H139 H Uiso 0.4851(12) 0.6592(15) 0.2739(14) 1.000 0.046(8) . .
H139' H Uiso 0.5232(13) 0.7275(15) 0.3110(13) 1.000 0.045(8) . .
H139" H Uiso 0.4520(14) 0.7226(16) 0.3068(15) 1.000 0.062(9) . .
H140 H Uiso 0.4869(13) 0.7294(14) 0.4647(13) 1.000 0.039(8) . .
H140' H Uiso 0.5519(14) 0.7464(16) 0.4642(14) 1.000 0.056(9) . .
H140" H Uiso 0.5406(13) 0.6765(16) 0.5129(15) 1.000 0.054(9) . .
Fe2 Fe Uani 0.05441(1) 0.88044(2) 0.16405(2) 1.000 0.0184(1) . .
Si2 Si Uani -0.02226(3) 0.72481(4) 0.11263(3) 1.000 0.0243(2) . .
N21 N Uani 0.13735(8) 0.94580(9) 0.19803(9) 1.000 0.0162(6) . .
N22 N Uani 0.09356(8) 0.89814(9) 0.27093(9) 1.000 0.0169(6) . .
N23 N Uani -0.01619(9) 0.96374(10) 0.12399(9) 1.000 0.0217(6) . .
C21 C Uani 0.17624(10) 0.98915(11) 0.16986(10) 1.000 0.0158(6) . .
C22 C Uani 0.16687(10) 1.06706(11) 0.15778(11) 1.000 0.0193(7) . .
C23 C Uani 0.20190(11) 1.10340(13) 0.12214(12) 1.000 0.0241(8) . .
C24 C Uani 0.24505(12) 1.06548(13) 0.09911(13) 1.000 0.0279(8) . .
C25 C Uani 0.25443(11) 0.98932(13) 0.11194(12) 1.000 0.0240(8) . .
C26 C Uani 0.22056(10) 0.95012(12) 0.14679(11) 1.000 0.0196(7) . .
C27 C Uani 0.12125(11) 1.11224(12) 0.18316(12) 1.000 0.0210(7) . .
C28 C Uani 0.15774(13) 1.16832(13) 0.23904(14) 1.000 0.0271(8) . .
C29 C Uani 0.07051(13) 1.15168(14) 0.12395(14) 1.000 0.0280(8) . .
C210 C Uani 0.23188(11) 0.86610(12) 0.16037(12) 1.000 0.0212(7) . .
C211 C Uani 0.29962(13) 0.84907(15) 0.20639(15) 1.000 0.0303(9) . .
C212 C Uani 0.21533(14) 0.82199(14) 0.09291(14) 1.000 0.0307(8) . .
C213 C Uani 0.13971(10) 0.94239(11) 0.26354(11) 1.000 0.0160(7) . .
C214 C Uani 0.18603(10) 0.98373(11) 0.32206(11) 1.000 0.0172(7) . .
C215 C Uani 0.16587(12) 1.01543(12) 0.37359(12) 1.000 0.0225(8) . .
C216 C Uani 0.20858(13) 1.05291(13) 0.42885(13) 1.000 0.0272(8) . .
C217 C Uani 0.27192(12) 1.05812(12) 0.43445(13) 1.000 0.0262(8) . .
C218 C Uani 0.29244(12) 1.02761(12) 0.38351(12) 1.000 0.0223(7) . .
C219 C Uani 0.24938(11) 0.99127(11) 0.32718(12) 1.000 0.0196(7) . .
C220 C Uani 0.09832(10) 0.86286(11) 0.33493(11) 1.000 0.0175(7) . .
C221 C Uani 0.15177(10) 0.81855(11) 0.37065(11) 1.000 0.0178(7) . .
C222 C Uani 0.15407(12) 0.78618(13) 0.43322(13) 1.000 0.0259(8) . .
C223 C Uani 0.10498(13) 0.79378(14) 0.45944(14) 1.000 0.0339(9) . .
C224 C Uani 0.05146(13) 0.83313(14) 0.42220(14) 1.000 0.0342(9) . .
C225 C Uani 0.04690(11) 0.86775(12) 0.35979(13) 1.000 0.0272(8) . .
C226 C Uani 0.20355(10) 0.79973(12) 0.34010(12) 1.000 0.0194(7) . .
C227 C Uani 0.26973(14) 0.7983(2) 0.39309(17) 1.000 0.0455(10) . .
C228 C Uani 0.18773(19) 0.72547(17) 0.3008(2) 1.000 0.0504(13) . .
C229 C Uani -0.01403(15) 0.90826(18) 0.31895(18) 1.000 0.0461(11) . .
C230A C Uani -0.0745(3) 0.8503(3) 0.3013(3) 0.612(10) 0.0359(18) . .
C230B C Uani -0.0563(4) 0.8719(5) 0.2743(6) 0.388(10) 0.040(3) . .
C231A C Uani -0.0265(3) 0.9757(3) 0.3442(4) 0.612(10) 0.044(2) . .
C231B C Uani -0.0411(4) 0.9555(5) 0.3776(4) 0.388(10) 0.032(3) . .
C232 C Uani -0.02816(11) 1.01924(12) 0.16207(12) 1.000 0.0215(7) . .
C233 C Uani -0.07428(12) 1.07304(14) 0.13492(14) 1.000 0.0293(8) . .
C234 C Uani -0.10972(13) 1.06951(15) 0.06577(14) 1.000 0.0344(9) . .
C235 C Uani -0.09796(13) 1.01352(15) 0.02572(14) 1.000 0.0339(9) . .
C236 C Uani -0.05102(12) 0.96138(14) 0.05634(13) 1.000 0.0294(8) . .
C237 C Uani 0.04135(11) 0.78574(13) 0.10458(13) 1.000 0.0211(8) . .
C238 C Uani -0.09599(13) 0.7811(2) 0.10308(19) 1.000 0.0447(11) . .
C239 C Uani 0.00316(15) 0.67877(18) 0.19966(15) 1.000 0.0372(10) . .
C240 C Uani -0.04633(17) 0.64883(17) 0.04576(16) 1.000 0.0422(10) . .
H23 H Uiso 0.1956(10) 1.1542(12) 0.1132(11) 1.000 0.019(6) . .
H24 H Uiso 0.2669(11) 1.0923(13) 0.0750(12) 1.000 0.033(7) . .
H25 H Uiso 0.2830(11) 0.9626(13) 0.0951(12) 1.000 0.030(7) . .
H27 H Uiso 0.0993(9) 1.0783(11) 0.2044(10) 1.000 0.012(5) . .
H28 H Uiso 0.1895(12) 1.1429(13) 0.2789(13) 1.000 0.034(7) . .
H28' H Uiso 0.1266(12) 1.1998(13) 0.2573(12) 1.000 0.037(7) . .
H28" H Uiso 0.1782(12) 1.2044(14) 0.2191(13) 1.000 0.042(8) . .
H29 H Uiso 0.0902(11) 1.1891(13) 0.1031(12) 1.000 0.028(6) . .
H29' H Uiso 0.0418(9) 1.1761(10) 0.1468(10) 1.000 0.005(5) . .
H29" H Uiso 0.0457(11) 1.1156(13) 0.0919(13) 1.000 0.033(7) . .
H210 H Uiso 0.2040(9) 0.8477(10) 0.1837(10) 1.000 0.010(5) . .
H211 H Uiso 0.3290(12) 0.8629(13) 0.1856(13) 1.000 0.030(7) . .
H211' H Uiso 0.3061(11) 0.7960(14) 0.2159(12) 1.000 0.036(7) . .
H211" H Uiso 0.3101(10) 0.8733(12) 0.2519(12) 1.000 0.024(6) . .
H212 H Uiso 0.1726(12) 0.8327(13) 0.0635(13) 1.000 0.034(7) . .
H212' H Uiso 0.2206(11) 0.7685(14) 0.1025(12) 1.000 0.031(7) . .
H212" H Uiso 0.2425(12) 0.8358(14) 0.0666(13) 1.000 0.039(8) . .
H215 H Uiso 0.1254(10) 1.0116(11) 0.3704(11) 1.000 0.016(6) . .
H216 H Uiso 0.1936(11) 1.0745(13) 0.4608(13) 1.000 0.033(7) . .
H217 H Uiso 0.2996(11) 1.0831(12) 0.4719(12) 1.000 0.028(7) . .
H218 H Uiso 0.3356(11) 1.0304(11) 0.3858(11) 1.000 0.023(6) . .
H219 H Uiso 0.2633(9) 0.9712(10) 0.2922(10) 1.000 0.011(5) . .
H222 H Uiso 0.1895(10) 0.7562(12) 0.4576(11) 1.000 0.022(6) . .
H223 H Uiso 0.1044(10) 0.7738(12) 0.5013(12) 1.000 0.027(6) . .
H224 H Uiso 0.0182(12) 0.8379(13) 0.4384(13) 1.000 0.036(7) . .
H226 H Uiso 0.2041(9) 0.8347(11) 0.3070(10) 1.000 0.009(5) . .
H227 H Uiso 0.2795(15) 0.8518(19) 0.4216(18) 1.000 0.082(11) . .
H227' H Uiso 0.3017(13) 0.7892(14) 0.3704(14) 1.000 0.045(8) . .
H227" H Uiso 0.2735(14) 0.7610(17) 0.4226(17) 1.000 0.061(10) . .
H228 H Uiso 0.1838(15) 0.6872(18) 0.3283(16) 1.000 0.065(11) . .
H228' H Uiso 0.2204(14) 0.7149(15) 0.2802(14) 1.000 0.051(8) . .
H228" H Uiso 0.1451(18) 0.7287(19) 0.2650(19) 1.000 0.089(13) . .
H229 H Uiso -0.0103(18) 0.926(2) 0.287(2) 1.000 0.096(15) . .
H232 H Uiso -0.0040(10) 1.0215(11) 0.2077(12) 1.000 0.016(6) . .
H233 H Uiso -0.0807(12) 1.1103(14) 0.1647(14) 1.000 0.046(8) . .
H234 H Uiso -0.1416(11) 1.1066(13) 0.0464(12) 1.000 0.033(7) . .
H235 H Uiso -0.1206(12) 1.0078(14) -0.0192(14) 1.000 0.042(8) . .
H236 H Uiso -0.0390(11) 0.9209(14) 0.0293(13) 1.000 0.039(7) . .
H237 H Uiso 0.0336(11) 0.8001(13) 0.0557(13) 1.000 0.034(7) . .
H237' H Uiso 0.0807(12) 0.7565(13) 0.1184(12) 1.000 0.033(7) . .
H238 H Uiso -0.0892(14) 0.8224(18) 0.1393(17) 1.000 0.073(11) . .
H238' H Uiso -0.1244(15) 0.7472(17) 0.1104(16) 1.000 0.069(10) . .
H238" H Uiso -0.1136(13) 0.8027(16) 0.0538(16) 1.000 0.060(9) . .
H239 H Uiso 0.0395(13) 0.6417(15) 0.2049(13) 1.000 0.045(8) . .
H239' H Uiso -0.0290(13) 0.6473(15) 0.2051(14) 1.000 0.046(8) . .
H239" H Uiso 0.0185(13) 0.7133(16) 0.2374(15) 1.000 0.052(9) . .
H240 H Uiso -0.0644(12) 0.6719(14) 0.0010(15) 1.000 0.047(8) . .
H240' H Uiso -0.0781(13) 0.6164(15) 0.0541(14) 1.000 0.047(8) . .
H240" H Uiso -0.0109(14) 0.6176(15) 0.0465(14) 1.000 0.049(9) . .
H2301 H Uiso -0.11143 0.87282 0.26652 0.612(10) 0.0534 . .
H2301' H Uiso -0.08461 0.84021 0.34354 0.612(10) 0.0534 . .
H2301" H Uiso -0.06358 0.80313 0.28337 0.612(10) 0.0534 . .
H2302 H Uiso -0.07432 0.83417 0.29722 0.388(10) 0.0603 . .
H2302' H Uiso -0.03764 0.84684 0.24295 0.388(10) 0.0603 . .
H2302" H Uiso -0.08982 0.90613 0.24775 0.388(10) 0.0603 . .
H2311 H Uiso -0.06734 0.99510 0.31405 0.612(10) 0.0664 . .
H2311' H Uiso 0.00719 1.01160 0.34553 0.612(10) 0.0664 . .
H2311" H Uiso -0.02809 0.96867 0.39101 0.612(10) 0.0664 . .
H2312 H Uiso -0.07428 0.99101 0.35283 0.388(10) 0.0476 . .
H2312' H Uiso -0.00577 0.98274 0.41051 0.388(10) 0.0476 . .
H2312" H Uiso -0.05843 0.91934 0.40263 0.388(10) 0.0476 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe2 N22 63.48(7) . . . yes
N21 Fe2 N23 101.54(7) . . . yes
N21 Fe2 C237 126.23(9) . . . yes
N22 Fe2 N23 107.34(7) . . . yes
N22 Fe2 C237 132.42(8) . . . yes
N23 Fe2 C237 113.96(9) . . . yes
N11 Fe1 N13 107.47(7) . . . yes
N11 Fe1 C137 135.02(8) . . . yes
N12 Fe1 N13 101.65(7) . . . yes
N12 Fe1 C137 122.06(9) . . . yes
N13 Fe1 C137 113.63(9) . . . yes
N11 Fe1 N12 63.62(7) . . . yes
C239 Si2 C240 107.60(14) . . . yes
C237 Si2 C239 110.18(13) . . . yes
C237 Si2 C238 110.53(13) . . . yes
C238 Si2 C240 106.28(16) . . . yes
C237 Si2 C240 113.86(14) . . . yes
C238 Si2 C239 108.16(16) . . . yes
C137 Si1 C139 110.07(12) . . . yes
C137 Si1 C138 111.30(12) . . . yes
C137 Si1 C140 113.77(13) . . . yes
C138 Si1 C139 108.21(14) . . . yes
C138 Si1 C140 105.64(14) . . . yes
C139 Si1 C140 107.58(13) . . . yes
Fe2 N21 C21 139.24(14) . . . yes
Fe2 N21 C213 92.58(13) . . . yes
C21 N21 C213 127.68(18) . . . yes
C213 N22 C220 122.37(18) . . . yes
Fe2 N22 C220 140.59(14) . . . yes
Fe2 N22 C213 92.33(13) . . . yes
Fe2 N23 C236 118.54(16) . . . yes
Fe2 N23 C232 123.85(15) . . . yes
C232 N23 C236 117.6(2) . . . yes
Fe1 N11 C11 140.06(13) . . . yes
Fe1 N11 C113 92.43(13) . . . yes
C11 N11 C113 122.31(18) . . . yes
Fe1 N12 C113 91.67(13) . . . yes
Fe1 N12 C120 141.52(14) . . . yes
C113 N12 C120 126.46(18) . . . yes
Fe1 N13 C136 124.14(15) . . . yes
C132 N13 C136 117.02(19) . . . yes
Fe1 N13 C132 118.43(15) . . . yes
C22 C21 C26 120.3(2) . . . no
N21 C21 C22 122.1(2) . . . yes
N21 C21 C26 117.27(18) . . . yes
C21 C22 C27 122.6(2) . . . no
C23 C22 C27 119.27(19) . . . no
C21 C22 C23 118.2(2) . . . no
C22 C23 C24 121.8(2) . . . no
C23 C24 C25 119.6(2) . . . no
C24 C25 C26 121.1(2) . . . no
C21 C26 C25 119.0(2) . . . no
C25 C26 C210 120.1(2) . . . no
C21 C26 C210 120.9(2) . . . no
C22 C27 C28 110.5(2) . . . no
C22 C27 C29 112.1(2) . . . no
C28 C27 C29 111.27(19) . . . no
C229 C230A H2301" 110.00 . . . no
H2301 C230A H2301" 109.00 . . . no
H2301' C230A H2301" 109.00 . . . no
H2301 C230A H2301' 109.00 . . . no
C229 C230A H2301 110.00 . . . no
C229 C230A H2301' 110.00 . . . no
H2302' C230B H229 89.00 . . . no
H2302" C230B H229 93.00 . . . no
H2302 C230B H2302' 109.00 . . . no
H2302 C230B H2302" 110.00 . . . no
H2302' C230B H2302" 109.00 . . . no
C229 C230B H2302 110.00 . . . no
C229 C230B H2302' 109.00 . . . no
C229 C230B H2302" 110.00 . . . no
H2302 C230B H229 143.00 . . . no
C229 C230B H229 33.1(16) . . . no
C229 C231A H2311" 110.00 . . . no
H2311 C231A H2311" 110.00 . . . no
H2311' C231A H2311" 109.00 . . . no
H2311 C231A H2311' 109.00 . . . no
C229 C231A H2311 110.00 . . . no
C229 C231A H2311' 109.00 . . . no
H2312' C231B H2312" 109.00 . . . no
C229 C231B H2312' 109.00 . . . no
C229 C231B H2312" 109.00 . . . no
H2312 C231B H2312' 110.00 . . . no
C229 C231B H2312 109.00 . . . no
H2312 C231B H2312" 110.00 . . . no
C24 C23 H23 119.3(15) . . . no
C22 C23 H23 118.9(15) . . . no
C25 C24 H24 122.0(15) . . . no
C23 C24 H24 118.4(15) . . . no
C26 C25 H25 118.8(15) . . . no
C24 C25 H25 120.1(15) . . . no
C22 C27 H27 108.6(12) . . . no
C29 C27 H27 107.0(12) . . . no
C28 C27 H27 107.1(12) . . . no
H28' C28 H28" 105(2) . . . no
H28 C28 H28" 110(2) . . . no
H28 C28 H28' 109(2) . . . no
C27 C28 H28' 111.2(14) . . . no
C27 C28 H28" 109.3(15) . . . no
C27 C28 H28 111.9(14) . . . no
H29 C29 H29' 110.9(18) . . . no
H29 C29 H29" 114(2) . . . no
C27 C29 H29" 110.2(15) . . . no
C27 C29 H29' 104.4(11) . . . no
C27 C29 H29 109.9(15) . . . no
H29' C29 H29" 107.3(19) . . . no
C26 C210 C211 112.2(2) . . . no
C26 C210 C212 111.37(19) . . . no
C211 C210 C212 110.5(2) . . . no
N11 C11 C16 118.97(19) . . . yes
C12 C11 C16 119.75(18) . . . no
N11 C11 C12 121.1(2) . . . yes
C11 C12 C13 118.4(2) . . . no
C11 C12 C17 122.18(19) . . . no
C13 C12 C17 119.2(2) . . . no
N21 C213 N22 111.43(19) . . . yes
N21 C213 C214 125.1(2) . . . yes
C12 C13 C14 121.7(2) . . . no
N22 C213 C214 123.49(19) . . . yes
C213 C214 C215 119.7(2) . . . no
C213 C214 C219 121.7(2) . . . no
C13 C14 C15 119.6(2) . . . no
C215 C214 C219 118.6(2) . . . no
C14 C15 C16 121.1(2) . . . no
C214 C215 C216 120.4(3) . . . no
C11 C16 C110 119.47(19) . . . no
C11 C16 C15 119.4(2) . . . no
C215 C216 C217 120.5(2) . . . no
C15 C16 C110 121.1(2) . . . no
C216 C217 C218 119.7(2) . . . no
C12 C17 C18 113.9(2) . . . no
C12 C17 C19 109.0(2) . . . no
C18 C17 C19 111.4(2) . . . no
C217 C218 C219 119.9(3) . . . no
C214 C219 C218 120.9(2) . . . no
N22 C220 C221 121.0(2) . . . yes
C221 C220 C225 119.8(2) . . . no
N22 C220 C225 119.0(2) . . . yes
C220 C221 C226 122.34(19) . . . no
C222 C221 C226 119.1(2) . . . no
C220 C221 C222 118.4(2) . . . no
C221 C222 C223 121.8(2) . . . no
C222 C223 C224 119.4(2) . . . no
C223 C224 C225 121.4(3) . . . no
C220 C225 C229 121.3(2) . . . no
C224 C225 C229 119.7(3) . . . no
C220 C225 C224 119.0(2) . . . no
C221 C226 C228 109.4(2) . . . no
C227 C226 C228 111.3(2) . . . no
C221 C226 C227 113.7(2) . . . no
C230B C229 C231B 113.9(6) . . . no
C230A C229 C225 110.0(3) . . . no
C231A C229 C225 117.7(4) . . . no
C230B C229 C225 118.3(5) . . . no
C230A C229 C231A 112.3(4) . . . no
C231B C229 C225 107.6(4) . . . no
N23 C232 C233 122.9(2) . . . yes
C232 C233 C234 118.7(2) . . . no
C233 C234 C235 119.4(3) . . . no
C234 C235 C236 118.9(2) . . . no
N23 C236 C235 122.5(2) . . . yes
Fe2 C237 Si2 113.35(13) . . . yes
C26 C210 H210 109.3(11) . . . no
C211 C210 H210 107.4(12) . . . no
C212 C210 H210 105.8(11) . . . no
C16 C110 C111 114.1(2) . . . no
C16 C110 C112 110.21(18) . . . no
C111 C110 C112 110.2(2) . . . no
H211" C211 H211 110(2) . . . no
C210 C211 H211 111.8(16) . . . no
C210 C211 H211' 111.8(15) . . . no
C210 C211 H211" 112.0(14) . . . no
H211' C211 H211" 105.4(19) . . . no
H211' C211 H211 106(2) . . . no
H212' C212 H212 110(2) . . . no
H212' C212 H212" 108(2) . . . no
C210 C212 H212' 110.2(14) . . . no
H212" C212 H212 106(2) . . . no
C210 C212 H212 110.9(15) . . . no
C210 C212 H212" 111.4(15) . . . no
N11 C113 C114 122.25(19) . . . yes
C12 C13 H13 115.8(15) . . . no
N12 C113 C114 125.52(19) . . . yes
N11 C113 N12 112.14(18) . . . yes
C14 C13 H13 122.5(15) . . . no
C13 C14 H14 121.0(14) . . . no
C15 C14 H14 119.4(14) . . . no
C113 C114 C119 119.0(2) . . . no
C113 C114 C115 121.96(19) . . . no
C115 C114 C119 119.06(19) . . . no
C114 C115 C116 120.1(2) . . . no
C216 C215 H215 120.4(14) . . . no
C214 C215 H215 119.3(14) . . . no
C14 C15 H15 119.9(13) . . . no
C16 C15 H15 119.0(13) . . . no
C217 C216 H216 121.3(16) . . . no
C115 C116 C117 120.2(2) . . . no
C215 C216 H216 118.2(16) . . . no
C12 C17 H17 108.9(14) . . . no
C18 C17 H17 106.6(14) . . . no
C19 C17 H17 106.8(13) . . . no
C218 C217 H217 121.2(16) . . . no
C216 C217 H217 119.0(16) . . . no
C116 C117 C118 120.1(2) . . . no
C219 C218 H218 118.4(13) . . . no
C17 C18 H18 114.0(19) . . . no
C17 C18 H18' 112.5(16) . . . no
C17 C18 H18" 110(2) . . . no
H18 C18 H18' 107(2) . . . no
H18 C18 H18" 106(3) . . . no
H18' C18 H18" 108(3) . . . no
C117 C118 C119 119.8(2) . . . no
C217 C218 H218 121.8(13) . . . no
C17 C19 H19 110.5(15) . . . no
C114 C119 C118 120.7(2) . . . no
H19 C19 H19' 112(2) . . . no
H19 C19 H19" 102(2) . . . no
H19' C19 H19" 108(2) . . . no
C17 C19 H19" 111.7(16) . . . no
C214 C219 H219 119.4(13) . . . no
C218 C219 H219 119.8(13) . . . no
C17 C19 H19' 112.2(15) . . . no
N12 C120 C125 122.09(19) . . . yes
N12 C120 C121 117.38(17) . . . yes
C121 C120 C125 120.31(19) . . . no
C122 C121 C126 119.7(2) . . . no
C120 C121 C122 118.81(19) . . . no
C120 C121 C126 121.44(19) . . . no
C223 C222 H222 118.9(14) . . . no
C121 C122 C123 121.4(2) . . . no
C221 C222 H222 119.3(14) . . . no
C122 C123 C124 119.3(2) . . . no
C224 C223 H223 115.5(15) . . . no
C222 C223 H223 125.2(15) . . . no
C225 C224 H224 118.2(16) . . . no
C223 C224 H224 120.5(16) . . . no
C123 C124 C125 122.2(2) . . . no
C124 C125 C129 118.32(18) . . . no
C120 C125 C124 118.0(2) . . . no
C120 C125 C129 123.68(19) . . . no
C121 C126 C128 111.87(19) . . . no
C127 C126 C128 109.9(2) . . . no
C121 C126 C127 111.87(19) . . . no
C227 C226 H226 106.9(13) . . . no
C228 C226 H226 104.8(12) . . . no
C221 C226 H226 110.4(13) . . . no
H227" C227 H227 109(3) . . . no
H227' C227 H227 110(2) . . . no
C226 C227 H227" 111(2) . . . no
C226 C227 H227' 110.6(16) . . . no
H227' C227 H227" 106(3) . . . no
C226 C227 H227 109.9(18) . . . no
C226 C228 H228 112(2) . . . no
H228' C228 H228" 111(3) . . . no
C226 C228 H228" 110(2) . . . no
H228" C228 H228 104(3) . . . no
H228' C228 H228 111(3) . . . no
C226 C228 H228' 108.7(17) . . . no
C230A C229 H229 113(3) . . . no
C125 C129 C130 111.48(18) . . . no
C125 C129 C131 111.4(2) . . . no
C130 C129 C131 110.26(18) . . . no
C225 C229 H229 110(3) . . . no
C230B C229 H229 82(3) . . . no
C231B C229 H229 124(3) . . . no
C231A C229 H229 93(3) . . . no
N23 C232 H232 117.7(13) . . . no
C233 C232 H232 119.4(13) . . . no
N13 C132 C133 123.0(2) . . . yes
C132 C133 C134 119.3(2) . . . no
C232 C233 H233 118.7(17) . . . no
C234 C233 H233 122.6(16) . . . no
C133 C134 C135 118.5(2) . . . no
C233 C234 H234 119.4(14) . . . no
C235 C234 H234 121.3(14) . . . no
C134 C135 C136 118.8(2) . . . no
C236 C235 H235 118.2(17) . . . no
C234 C235 H235 122.8(17) . . . no
C235 C236 H236 122.4(15) . . . no
N13 C136 C135 123.4(2) . . . yes
N23 C236 H236 115.1(15) . . . no
H237' C237 H237 106(2) . . . no
Fe1 C137 Si1 118.76(14) . . . yes
Fe2 C237 H237' 109.3(14) . . . no
Fe2 C237 H237 109.3(14) . . . no
Si2 C237 H237' 107.8(15) . . . no
Si2 C237 H237 111.2(15) . . . no
Si2 C238 H238 113.3(19) . . . no
H238' C238 H238" 110(3) . . . no
H238' C238 H238 107(3) . . . no
H238" C238 H238 111(2) . . . no
Si2 C238 H238" 109.8(17) . . . no
Si2 C238 H238' 105(2) . . . no
Si2 C239 H239" 113.7(17) . . . no
Si2 C239 H239' 111.7(17) . . . no
H239' C239 H239 102(2) . . . no
Si2 C239 H239 111.3(15) . . . no
H239' C239 H239" 112(2) . . . no
H239" C239 H239 106(2) . . . no
Si2 C240 H240" 111.8(17) . . . no
Si2 C240 H240 108.4(15) . . . no
H240' C240 H240 109(2) . . . no
H240" C240 H240 110(2) . . . no
H240' C240 H240" 107(2) . . . no
Si2 C240 H240' 110.5(16) . . . no
C16 C110 H110 108.2(12) . . . no
C111 C110 H110 106.8(12) . . . no
C112 C110 H110 107.0(12) . . . no
C110 C111 H111' 111.7(18) . . . no
C110 C111 H111" 109.5(15) . . . no
C110 C111 H111 113.2(15) . . . no
H111' C111 H111" 110(2) . . . no
H111' C111 H111 106(2) . . . no
H111" C111 H111 106(2) . . . no
C110 C112 H112' 110.8(14) . . . no
C110 C112 H112" 111.3(16) . . . no
C110 C112 H112 110.4(14) . . . no
H112' C112 H112" 109(2) . . . no
H112' C112 H112 108(2) . . . no
H112" C112 H112 107(2) . . . no
C114 C115 H115 118.7(14) . . . no
C116 C115 H115 121.2(14) . . . no
C115 C116 H116 117.5(12) . . . no
C117 C116 H116 122.3(12) . . . no
C116 C117 H117 121.0(14) . . . no
C118 C117 H117 118.9(14) . . . no
C117 C118 H118 121.9(14) . . . no
C119 C118 H118 118.3(14) . . . no
C114 C119 H119 120.2(12) . . . no
C118 C119 H119 119.1(12) . . . no
C121 C122 H122 119.5(13) . . . no
C123 C122 H122 119.1(13) . . . no
C122 C123 H123 120.9(13) . . . no
C124 C123 H123 119.8(13) . . . no
C123 C124 H124 119.5(14) . . . no
C125 C124 H124 118.2(14) . . . no
C121 C126 H126 109.3(12) . . . no
C127 C126 H126 108.0(12) . . . no
C128 C126 H126 105.6(12) . . . no
C126 C127 H127' 110.6(15) . . . no
C126 C127 H127" 108.9(17) . . . no
C126 C127 H127 111.2(14) . . . no
H127' C127 H127" 106(2) . . . no
H127' C127 H127 108.1(19) . . . no
H127" C127 H127 112(2) . . . no
C126 C128 H128' 110.3(14) . . . no
C126 C128 H128" 108.6(15) . . . no
C126 C128 H128 111.4(14) . . . no
H128' C128 H128" 112(2) . . . no
H128' C128 H128 104(2) . . . no
H128" C128 H128 110(2) . . . no
C125 C129 H129 108.1(12) . . . no
C130 C129 H129 108.4(12) . . . no
C131 C129 H129 107.1(12) . . . no
C129 C130 H130' 111.3(12) . . . no
C129 C130 H130" 108.9(14) . . . no
C129 C130 H130 114.0(12) . . . no
H130' C130 H130" 111.6(18) . . . no
H130' C130 H130 102.6(18) . . . no
H130" C130 H130 108.3(18) . . . no
C129 C131 H131' 111.8(14) . . . no
C129 C131 H131" 110.3(14) . . . no
C129 C131 H131 112.4(12) . . . no
H131' C131 H131" 110(2) . . . no
H131' C131 H131 107.7(19) . . . no
H131" C131 H131 105(2) . . . no
N13 C132 H132 114.5(14) . . . no
C133 C132 H132 122.5(14) . . . no
C132 C133 H133 120.1(15) . . . no
C134 C133 H133 120.6(15) . . . no
C133 C134 H134 121.3(14) . . . no
C135 C134 H134 120.1(13) . . . no
C134 C135 H135 120.9(13) . . . no
C136 C135 H135 120.3(13) . . . no
N13 C136 H136 115.9(13) . . . no
C135 C136 H136 120.6(13) . . . no
Fe1 C137 H137' 108.0(13) . . . no
Fe1 C137 H137 108.3(14) . . . no
Si1 C137 H137' 107.6(14) . . . no
Si1 C137 H137 108.6(15) . . . no
H137' C137 H137 105(2) . . . no
Si1 C138 H138' 110.5(16) . . . no
Si1 C138 H138" 115.2(16) . . . no
Si1 C138 H138 109.7(18) . . . no
H138' C138 H138" 104(2) . . . no
H138' C138 H138 107(2) . . . no
H138" C138 H138 110(2) . . . no
Si1 C139 H139' 111.6(15) . . . no
Si1 C139 H139" 110.3(17) . . . no
Si1 C139 H139 112.9(17) . . . no
H139' C139 H139" 103(2) . . . no
H139' C139 H139 108(2) . . . no
H139" C139 H139 111(2) . . . no
Si1 C140 H140' 110.6(18) . . . no
Si1 C140 H140" 104.5(16) . . . no
Si1 C140 H140 111.8(16) . . . no
H140' C140 H140" 115(2) . . . no
H140' C140 H140 108(2) . . . no
H140" C140 H140 107(2) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 N21 2.1021(18) . . yes
Fe2 N22 2.0955(18) . . yes
Fe2 N23 2.1232(19) . . yes
Fe2 C237 2.046(2) . . yes
Fe1 N11 2.0864(18) . . yes
Fe1 N12 2.1226(18) . . yes
Fe1 N13 2.1314(18) . . yes
Fe1 C137 2.049(2) . . yes
Si2 C240 1.875(3) . . yes
Si2 C237 1.839(3) . . yes
Si2 C238 1.882(3) . . yes
Si2 C239 1.872(3) . . yes
Si1 C138 1.863(3) . . yes
Si1 C139 1.878(3) . . yes
Si1 C140 1.879(3) . . yes
Si1 C137 1.844(3) . . yes
N21 C21 1.420(3) . . yes
N21 C213 1.327(3) . . yes
N22 C213 1.346(3) . . yes
N22 C220 1.426(3) . . yes
N23 C236 1.347(3) . . yes
N23 C232 1.341(3) . . yes
N11 C113 1.351(3) . . yes
N11 C11 1.423(3) . . yes
N12 C120 1.424(3) . . yes
N12 C113 1.323(3) . . yes
N13 C132 1.343(3) . . yes
N13 C136 1.341(3) . . yes
C230A C229 1.643(7) . . no
C230B C229 1.255(11) . . no
C231A C229 1.374(7) . . no
C231B C229 1.732(9) . . no
C21 C22 1.414(3) . . no
C21 C26 1.413(3) . . no
C22 C23 1.394(3) . . no
C22 C27 1.519(3) . . no
C23 C24 1.382(4) . . no
C24 C25 1.386(3) . . no
C25 C26 1.389(3) . . no
C26 C210 1.529(3) . . no
C27 C29 1.530(4) . . no
C27 C28 1.535(3) . . no
C230A H2301' 0.9800 . . no
C230A H2301 0.9800 . . no
C230A H2301" 0.9800 . . no
C230B H2302 0.9800 . . no
C230B H229 1.37(4) . . no
C230B H2302" 0.9800 . . no
C230B H2302' 0.9800 . . no
C231A H2311" 0.9800 . . no
C231A H2311' 0.9800 . . no
C231A H2311 0.9800 . . no
C231B H2312" 0.9800 . . no
C231B H2312' 0.9800 . . no
C231B H2312 0.9800 . . no
C23 H23 0.93(2) . . no
C24 H24 0.93(2) . . no
C25 H25 0.95(2) . . no
C27 H27 0.97(2) . . no
C28 H28' 1.05(3) . . no
C28 H28" 0.96(3) . . no
C28 H28 1.00(3) . . no
C29 H29" 0.95(2) . . no
C29 H29' 1.01(2) . . no
C29 H29 0.97(2) . . no
C210 C211 1.525(4) . . no
C210 C212 1.526(3) . . no
C11 C12 1.419(3) . . no
C11 C16 1.407(3) . . no
C12 C13 1.394(3) . . no
C12 C17 1.525(3) . . no
C213 C214 1.493(3) . . no
C13 C14 1.380(4) . . no
C214 C219 1.390(3) . . no
C214 C215 1.397(3) . . no
C14 C15 1.380(3) . . no
C215 C216 1.387(3) . . no
C15 C16 1.392(3) . . no
C16 C110 1.523(3) . . no
C216 C217 1.384(4) . . no
C17 C18 1.530(4) . . no
C217 C218 1.383(4) . . no
C17 C19 1.528(4) . . no
C218 C219 1.393(3) . . no
C220 C221 1.416(3) . . no
C220 C225 1.405(3) . . no
C221 C222 1.391(3) . . no
C221 C226 1.523(3) . . no
C222 C223 1.378(4) . . no
C223 C224 1.378(4) . . no
C224 C225 1.393(4) . . no
C225 C229 1.523(4) . . no
C226 C228 1.529(4) . . no
C226 C227 1.517(4) . . no
C232 C233 1.382(4) . . no
C233 C234 1.377(4) . . no
C234 C235 1.372(4) . . no
C235 C236 1.386(4) . . no
C110 C111 1.523(4) . . no
C210 H210 0.96(2) . . no
C110 C112 1.539(4) . . no
C211 H211" 0.98(2) . . no
C211 H211 0.93(3) . . no
C211 H211' 0.97(3) . . no
C212 H212" 0.97(3) . . no
C212 H212 0.96(3) . . no
C212 H212' 0.97(3) . . no
C113 C114 1.495(3) . . no
C13 H13 0.91(2) . . no
C114 C119 1.397(3) . . no
C14 H14 0.97(2) . . no
C114 C115 1.392(3) . . no
C15 H15 0.93(2) . . no
C115 C116 1.394(3) . . no
C215 H215 0.89(2) . . no
C116 C117 1.384(4) . . no
C216 H216 0.91(3) . . no
C117 C118 1.387(4) . . no
C17 H17 0.98(2) . . no
C217 H217 0.93(2) . . no
C118 C119 1.388(3) . . no
C18 H18" 1.09(4) . . no
C18 H18 0.94(3) . . no
C18 H18' 1.00(3) . . no
C218 H218 0.95(3) . . no
C19 H19" 0.98(3) . . no
C219 H219 0.94(2) . . no
C19 H19' 0.95(3) . . no
C19 H19 0.99(3) . . no
C120 C121 1.412(3) . . no
C120 C125 1.417(3) . . no
C121 C122 1.392(3) . . no
C121 C126 1.525(3) . . no
C222 H222 0.95(2) . . no
C122 C123 1.384(3) . . no
C123 C124 1.378(3) . . no
C223 H223 0.93(2) . . no
C224 H224 0.91(3) . . no
C124 C125 1.393(3) . . no
C125 C129 1.517(3) . . no
C126 C127 1.535(4) . . no
C126 C128 1.529(4) . . no
C226 H226 0.92(2) . . no
C227 H227' 0.99(3) . . no
C227 H227" 0.88(3) . . no
C227 H227 1.10(3) . . no
C228 H228" 0.99(4) . . no
C228 H228 0.91(3) . . no
C228 H228' 0.98(3) . . no
C229 H229 0.76(4) . . no
C129 C130 1.532(3) . . no
C129 C131 1.535(3) . . no
C232 H232 0.91(2) . . no
C132 C133 1.375(4) . . no
C133 C134 1.376(3) . . no
C233 H233 0.95(3) . . no
C234 H234 0.96(2) . . no
C134 C135 1.381(3) . . no
C135 C136 1.374(3) . . no
C235 H235 0.90(3) . . no
C236 H236 1.00(3) . . no
C237 H237' 0.98(3) . . no
C237 H237 0.99(3) . . no
C238 H238' 0.92(3) . . no
C238 H238" 1.03(3) . . no
C238 H238 1.02(3) . . no
C239 H239 1.02(3) . . no
C239 H239' 0.95(3) . . no
C239 H239" 0.96(3) . . no
C240 H240' 0.97(3) . . no
C240 H240" 0.96(3) . . no
C240 H240 0.96(3) . . no
C110 H110 0.99(2) . . no
C111 H111' 0.92(3) . . no
C111 H111" 0.93(3) . . no
C111 H111 1.00(3) . . no
C112 H112' 1.01(3) . . no
C112 H112" 0.96(3) . . no
C112 H112 0.95(2) . . no
C115 H115 0.91(2) . . no
C116 H116 0.92(2) . . no
C117 H117 0.98(2) . . no
C118 H118 0.95(2) . . no
C119 H119 0.96(2) . . no
C122 H122 0.96(2) . . no
C123 H123 0.97(2) . . no
C124 H124 0.93(2) . . no
C126 H126 0.96(2) . . no
C127 H127' 0.99(3) . . no
C127 H127" 0.94(3) . . no
C127 H127 1.00(2) . . no
C128 H128' 0.95(3) . . no
C128 H128" 0.96(3) . . no
C128 H128 0.97(3) . . no
C129 H129 0.95(2) . . no
C130 H130' 1.01(2) . . no
C130 H130" 1.00(2) . . no
C130 H130 1.00(2) . . no
C131 H131' 1.00(2) . . no
C131 H131" 0.95(2) . . no
C131 H131 0.99(2) . . no
C132 H132 0.95(2) . . no
C133 H133 0.91(3) . . no
C134 H134 1.00(2) . . no
C135 H135 0.96(2) . . no
C136 H136 0.91(2) . . no
C137 H137' 0.95(2) . . no
C137 H137 0.94(3) . . no
C138 H138' 0.92(3) . . no
C138 H138" 1.01(3) . . no
C138 H138 0.98(3) . . no
C139 H139' 0.97(3) . . no
C139 H139" 1.03(3) . . no
C139 H139 0.93(3) . . no
C140 H140' 0.92(3) . . no
C140 H140" 1.05(3) . . no
C140 H140 0.92(3) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 C126 3.983(3) . . no
Fe1 C110 4.013(2) . . no
Fe1 C112 3.739(3) . . no
Fe2 C210 3.997(3) . . no
Fe2 C230B 3.865(10) . . no
Fe2 C229 3.983(4) . . no
Fe1 H112" 2.97(3) . . no
Fe1 H19 3.45(3) . . no
Fe1 H126 3.22(2) . . no
Fe1 H138" 3.48(3) . . no
Fe2 H229 3.39(4) . . no
Fe2 H238 3.25(3) . . no
Fe2 H210 3.28(2) . . no
Fe2 H2302' 3.0700 . . no
N11 N12 2.219(3) . . no
N11 C112 3.355(3) . . no
N12 N13 3.298(3) . . no
N12 N11 2.219(3) . . no
N13 N12 3.298(3) . . no
N21 N22 2.208(3) . . no
N21 N23 3.273(3) . . no
N22 C230B 3.402(10) . . no
N22 N21 2.208(3) . . no
N23 N21 3.273(3) . . no
N11 H110 2.48(2) . . no
N11 H112" 2.90(3) . . no
N11 H17 2.58(2) . . no
N11 H119 2.79(2) . . no
N12 H129 2.56(2) . . no
N12 H115 2.92(2) . . no
N12 H126 2.39(2) . . no
N12 H17 2.94(2) . . no
N21 H27 2.53(2) . . no
N21 H210 2.38(2) . . no
N21 H219 2.87(2) . . no
N22 H229 2.50(4) . . no
N22 H226 2.59(2) . . no
N22 H2302' 2.9400 . . no
N22 H215 2.79(2) . . no
C230B Fe2 3.865(10) . . no
C230B N22 3.402(10) . . no
C11 C119 3.109(3) . . no
C12 C114 3.327(3) . . no
C13 C217 3.591(3) . 4_564 no
C17 C114 3.358(3) . . no
C17 C113 3.085(3) . . no
C21 C219 3.094(3) . . no
C22 C214 3.573(3) . . no
C27 C213 3.407(3) . . no
C27 C214 3.566(3) . . no
C28 C124 3.597(4) . 1_565 no
C29 C232 3.490(4) . . no
C29 C233 3.599(4) . . no
C230A H224 2.89(3) . . no
C230A H28' 3.01(2) . 2_545 no
C230B H238 2.76(3) . . no
C231A H224 3.08(2) . . no
C231B H224 2.57(3) . . no
C110 Fe1 4.013(2) . . no
C11 H119 2.84(2) . . no
C11 H112" 3.02(3) . . no
C112 N11 3.355(3) . . no
C112 Fe1 3.739(3) . . no
C13 H18 2.82(3) . . no
C113 C17 3.085(3) . . no
C113 C129 3.384(3) . . no
C13 H227 3.09(3) . 4_564 no
C13 H134 2.96(2) . 2_655 no
C13 H19" 3.02(3) . . no
C114 C17 3.358(3) . . no
C114 C129 3.452(3) . . no
C114 C125 3.474(3) . . no
C114 C12 3.327(3) . . no
C114 C131 3.587(3) . . no
C115 C120 3.116(3) . . no
C15 H111 2.86(3) . . no
C15 H111' 2.97(3) . . no
C115 C125 3.536(3) . . no
C16 H119 3.03(2) . . no
C18 H13 2.61(2) . . no
C19 H211' 3.10(3) . . no
C119 C11 3.109(3) . . no
C120 C115 3.116(3) . . no
C21 H219 2.63(2) . . no
C21 H235 2.92(3) . 3_575 no
C22 H235 3.00(3) . 3_575 no
C23 H235 3.02(3) . 3_575 no
C23 H29 2.84(3) . . no
C23 H28" 2.86(3) . . no
C24 H235 3.02(3) . 3_575 no
C124 C28 3.597(4) . 1_545 no
C25 H212" 2.88(3) . . no
C25 H211 2.91(2) . . no
C125 C115 3.536(3) . . no
C125 C114 3.474(3) . . no
C25 H235 2.96(3) . 3_575 no
C26 H235 2.92(3) . 3_575 no
C126 Fe1 3.983(3) . . no
C26 H219 2.836(19) . . no
C28 H23 2.98(2) . . no
C129 C114 3.452(3) . . no
C29 H23 2.87(2) . . no
C129 C113 3.384(3) . . no
C130 C135 3.487(4) . . no
C130 C136 3.493(3) . . no
C131 C114 3.587(3) . . no
C135 C130 3.487(4) . . no
C136 C130 3.493(3) . . no
C210 Fe2 3.997(3) . . no
C111 H15 2.63(2) . . no
C113 H129 2.71(2) . . no
C213 C226 3.079(3) . . no
C113 H17 2.34(2) . . no
C213 C27 3.407(3) . . no
C214 C226 3.310(3) . . no
C214 C221 3.280(3) . . no
C214 C27 3.566(3) . . no
C114 H17 2.68(2) . . no
C114 H129 2.93(2) . . no
C114 H131" 2.95(2) . . no
C214 C22 3.573(3) . . no
C215 C221 3.523(3) . . no
C115 H17 2.87(2) . . no
C115 H131" 2.99(2) . . no
C215 C220 3.084(3) . . no
C116 H23 2.97(2) . 1_545 no
C217 C13 3.591(3) . 4_565 no
C117 H23 2.90(2) . 1_545 no
C118 H217 2.92(2) . 4_564 no
C119 H131" 3.04(2) . . no
C219 C21 3.094(3) . . no
C220 C215 3.084(3) . . no
C120 H115 2.71(2) . . no
C121 H115 2.98(2) . . no
C221 C214 3.280(3) . . no
C221 C215 3.523(3) . . no
C122 H127" 2.90(3) . . no
C122 H128 2.85(2) . . no
C123 H118 3.02(2) . 4_555 no
C124 H131 2.83(2) . . no
C124 H28 3.06(3) . 1_545 no
C124 H130" 2.77(2) . . no
C226 C213 3.079(3) . . no
C226 C214 3.310(3) . . no
C127 H122 3.00(2) . . no
C127 H2302" 3.0200 . 2_545 no
C128 H122 2.90(2) . . no
C128 H133 3.08(2) . 3_666 no
C229 Fe2 3.983(4) . . no
C130 H124 2.84(2) . . no
C131 H124 2.92(2) . . no
C232 C29 3.490(4) . . no
C233 C29 3.599(4) . . no
C135 H130' 3.04(2) . . no
C135 H211 2.98(3) . 2_645 no
C135 H130 3.02(2) . . no
C236 C238 3.591(4) . . no
C136 H130 3.05(2) . . no
C136 H110 3.00(2) . . no
C136 H129 2.93(2) . . no
C137 H132 3.04(2) . . no
C138 H24 2.97(3) . 2_645 no
C238 C236 3.591(4) . . no
C139 H135 2.94(2) . 2_655 no
C140 H130 2.99(2) . 3_666 no
C211 H25 2.98(2) . . no
C211 H219 3.072(19) . . no
C211 H112' 2.97(3) . 2_655 no
C212 H222 2.98(2) . 4_564 no
C212 H234 3.06(2) . 3_575 no
C212 H223 3.08(2) . 4_564 no
C212 H25 2.92(2) . . no
C213 H27 2.73(2) . . no
C213 H226 2.39(2) . . no
C213 H210 3.02(2) . . no
C214 H27 3.05(2) . . no
C214 H28 2.98(2) . . no
C214 H226 2.72(2) . . no
C217 H124 2.97(2) . 1_565 no
C218 H124 2.91(2) . 1_565 no
C219 H226 2.95(2) . . no
C219 H227 3.09(3) . . no
C219 H28 3.03(2) . . no
C220 H215 2.76(2) . . no
C220 H2302' 3.0100 . . no
C222 H228 3.02(3) . . no
C222 H227" 2.78(3) . . no
C224 H2301' 2.9300 . . no
C224 H2312" 2.8100 . . no
C224 H2311" 2.9400 . . no
C224 H2312' 2.9300 . . no
C225 H215 3.07(2) . . no
C227 H222 2.66(2) . . no
C232 H29" 3.05(3) . . no
C232 H229 2.97(4) . . no
C232 H27 2.89(2) . . no
C234 H212 3.09(2) . 3_575 no
C237 H236 3.09(3) . . no
C237 H223 3.09(2) . 4_564 no
C238 H2302' 2.9700 . . no
C238 H117 3.07(2) . 3_565 no
C239 H233 3.00(3) . 2_545 no
C240 H224 3.01(3) . 4_564 no
H111' C15 2.97(3) . . no
H111" H112' 2.57(3) . . no
H112' H111" 2.57(3) . . no
H112' C211 2.97(3) . 2_645 no
H112' H211 2.46(4) . 2_645 no
H112" Fe1 2.97(3) . . no
H112" C11 3.02(3) . . no
H112" N11 2.90(3) . . no
H127' H128' 2.47(3) . . no
H127" C122 2.90(3) . . no
H127" H122 2.52(3) . . no
H127" H2302" 2.4400 . 2_545 no
H127" H128 2.54(4) . . no
H128' H133 2.57(3) . 3_666 no
H128' H127' 2.47(3) . . no
H128" H138 2.49(4) . 3_666 no
H130' H131' 2.57(3) . . no
H130' C135 3.04(2) . . no
H130" C124 2.77(2) . . no
H130" H124 2.29(3) . . no
H131' H130' 2.57(3) . . no
H131" C119 3.04(2) . . no
H131" C115 2.99(2) . . no
H131" C114 2.95(2) . . no
H13 H227 2.53(4) . 4_564 no
H13 C18 2.61(2) . . no
H13 H18 2.20(4) . . no
H137' H132 2.40(3) . 3_666 no
H14 H227 2.58(4) . 4_564 no
H14 H111 2.60(4) . 3_665 no
H138' H24 2.46(4) . 2_645 no
H15 H111 2.26(3) . . no
H15 C111 2.63(2) . . no
H138" Fe1 3.48(3) . . no
H17 C113 2.34(2) . . no
H17 C114 2.68(2) . . no
H17 N12 2.94(2) . . no
H17 C115 2.87(2) . . no
H17 N11 2.58(2) . . no
H18 C13 2.82(3) . . no
H18 H13 2.20(4) . . no
H19 Fe1 3.45(3) . . no
H19' H228' 2.52(4) . . no
H19" C13 3.02(3) . . no
H19" H211' 2.46(4) . . no
H140" H130 2.58(4) . 3_666 no
H211' C19 3.10(3) . . no
H211' H212' 2.52(3) . . no
H211' H19" 2.46(4) . . no
H211" H219 2.32(3) . . no
H212' H211' 2.52(3) . . no
H23 C28 2.98(2) . . no
H23 H29 2.38(3) . . no
H23 C116 2.97(2) . 1_565 no
H23 C29 2.87(2) . . no
H23 H28" 2.49(3) . . no
H23 C117 2.90(2) . 1_565 no
H212" C25 2.88(3) . . no
H212" H25 2.43(3) . . no
H24 H138' 2.46(4) . 2_655 no
H24 C138 2.97(3) . 2_655 no
H227' H228' 2.50(4) . . no
H25 C212 2.92(2) . . no
H25 H212" 2.43(3) . . no
H25 C211 2.98(2) . . no
H25 H211 2.53(3) . . no
H227" H222 2.22(4) . . no
H227" C222 2.78(3) . . no
H228' H19' 2.52(4) . . no
H228' H227' 2.50(4) . . no
H27 N21 2.53(2) . . no
H27 C213 2.73(2) . . no
H27 H232 2.54(3) . . no
H27 C232 2.89(2) . . no
H27 C214 3.05(2) . . no
H28 C214 2.98(2) . . no
H28 C124 3.06(3) . 1_565 no
H28 C219 3.03(2) . . no
H28' H29' 2.46(3) . . no
H28' H2301" 2.3000 . 2_555 no
H28' C230A 3.01(2) . 2_555 no
H28" H29 2.55(4) . . no
H28" H23 2.49(3) . . no
H28" C23 2.86(3) . . no
H29 C23 2.84(3) . . no
H29 H28" 2.55(4) . . no
H29 H23 2.38(3) . . no
H29' H28' 2.46(3) . . no
H29" C232 3.05(3) . . no
H29" H236 2.52(4) . 3_575 no
H238' H123 2.40(4) . 2_555 no
H238" H117 2.49(4) . 3_565 no
H240" H2312' 2.5500 . 2_545 no
H2301 H2311 2.4600 . . no
H2301' H224 2.4700 . . no
H2301' C224 2.9300 . . no
H2301" H28' 2.3000 . 2_545 no
H2302 H2312" 2.5700 . . no
H2302' C238 2.9700 . . no
H2302' C220 3.0100 . . no
H2302' N22 2.9400 . . no
H2302' H238 2.1000 . . no
H2302' Fe2 3.0700 . . no
H2302" C127 3.0200 . 2_555 no
H2302" H127" 2.4400 . 2_555 no
H2302" H2312 2.5600 . . no
H2311 H2301 2.4600 . . no
H2311' H215 2.5200 . . no
H2311" C224 2.9400 . . no
H2312 H2302" 2.5600 . . no
H2312' H240" 2.5500 . 2_555 no
H2312' C224 2.9300 . . no
H2312" H224 2.1800 . . no
H2312" H2302 2.5700 . . no
H2312" C224 2.8100 . . no
H110 C136 3.00(2) . . no
H110 H119 2.59(3) . . no
H110 N11 2.48(2) . . no
H110 H136 2.31(3) . . no
H111 H112 2.55(3) . . no
H111 H14 2.60(4) . 3_665 no
H111 H15 2.26(3) . . no
H111 C15 2.86(3) . . no
H112 H111 2.55(3) . . no
H115 C120 2.71(2) . . no
H115 N12 2.92(2) . . no
H115 H127 2.39(3) . . no
H115 C121 2.98(2) . . no
H117 C238 3.07(2) . 3_565 no
H117 H238" 2.49(4) . 3_565 no
H117 H123 2.55(3) . 4_554 no
H118 C123 3.02(2) . 4_554 no
H119 N11 2.79(2) . . no
H119 H110 2.59(3) . . no
H119 C16 3.03(2) . . no
H119 C11 2.84(2) . . no
H122 C128 2.90(2) . . no
H122 H127" 2.52(3) . . no
H122 H128 2.40(3) . . no
H122 C127 3.00(2) . . no
H123 H117 2.55(3) . 4_555 no
H123 H238' 2.40(4) . 2_545 no
H124 C217 2.97(2) . 1_545 no
H124 C131 2.92(2) . . no
H124 C130 2.84(2) . . no
H124 H131 2.44(3) . . no
H124 C218 2.91(2) . 1_545 no
H124 H130" 2.29(3) . . no
H126 Fe1 3.22(2) . . no
H126 N12 2.39(2) . . no
H127 H115 2.39(3) . . no
H128 C122 2.85(2) . . no
H128 H127" 2.54(4) . . no
H128 H122 2.40(3) . . no
H129 C114 2.93(2) . . no
H129 N12 2.56(2) . . no
H129 C136 2.93(2) . . no
H129 H136 2.46(3) . . no
H129 C113 2.71(2) . . no
H130 C135 3.02(2) . . no
H130 H140" 2.58(4) . 3_666 no
H130 C136 3.05(2) . . no
H130 C140 2.99(2) . 3_666 no
H131 C124 2.83(2) . . no
H131 H124 2.44(3) . . no
H132 C137 3.04(2) . . no
H132 H137' 2.40(3) . 3_666 no
H133 C128 3.08(2) . 3_666 no
H133 H128' 2.57(3) . 3_666 no
H134 C13 2.96(2) . 2_645 no
H135 H139 2.55(3) . 2_645 no
H135 C139 2.94(2) . 2_645 no
H136 H110 2.31(3) . . no
H136 H129 2.46(3) . . no
H138 H128" 2.49(4) . 3_666 no
H139 H135 2.55(3) . 2_655 no
H210 Fe2 3.28(2) . . no
H210 N21 2.38(2) . . no
H210 C213 3.02(2) . . no
H210 H226 2.54(3) . . no
H211 C135 2.98(3) . 2_655 no
H211 C25 2.91(2) . . no
H211 H25 2.53(3) . . no
H211 H112' 2.46(4) . 2_655 no
H212 H223 2.50(3) . 4_564 no
H212 C234 3.09(2) . 3_575 no
H212 H234 2.39(3) . 3_575 no
H215 C225 3.07(2) . . no
H215 N22 2.79(2) . . no
H215 C220 2.76(2) . . no
H215 H2311' 2.5200 . . no
H217 C118 2.92(2) . 4_565 no
H219 C26 2.836(19) . . no
H219 N21 2.87(2) . . no
H219 C21 2.63(2) . . no
H219 C211 3.072(19) . . no
H219 H211" 2.32(3) . . no
H222 C227 2.66(2) . . no
H222 H227" 2.22(4) . . no
H222 C212 2.98(2) . 4_565 no
H223 C237 3.09(2) . 4_565 no
H223 C212 3.08(2) . 4_565 no
H223 H212 2.50(3) . 4_565 no
H223 H237 2.58(3) . 4_565 no
H224 H240 2.58(4) . 4_565 no
H224 C230A 2.89(3) . . no
H224 C231A 3.08(2) . . no
H224 H2301' 2.4700 . . no
H224 C231B 2.57(3) . . no
H224 H2312" 2.1800 . . no
H224 C240 3.01(3) . 4_565 no
H226 C214 2.72(2) . . no
H226 C219 2.95(2) . . no
H226 H210 2.54(3) . . no
H226 C213 2.39(2) . . no
H226 N22 2.59(2) . . no
H227 H13 2.53(4) . 4_565 no
H227 H14 2.58(4) . 4_565 no
H227 C13 3.09(3) . 4_565 no
H227 C219 3.09(3) . . no
H228 C222 3.02(3) . . no
H229 N22 2.50(4) . . no
H229 Fe2 3.39(4) . . no
H229 H232 2.39(4) . . no
H229 C232 2.97(4) . . no
H232 H229 2.39(4) . . no
H232 H27 2.54(3) . . no
H233 C239 3.00(3) . 2_555 no
H233 H239 2.58(4) . 2_555 no
H234 C212 3.06(2) . 3_575 no
H234 H212 2.39(3) . 3_575 no
H235 C23 3.02(3) . 3_575 no
H235 C24 3.02(3) . 3_575 no
H235 C22 3.00(3) . 3_575 no
H235 C26 2.92(3) . 3_575 no
H235 C25 2.96(3) . 3_575 no
H235 C21 2.92(3) . 3_575 no
H236 C237 3.09(3) . . no
H236 H29" 2.52(4) . 3_575 no
H237 H223 2.58(3) . 4_564 no
H238 C230B 2.76(3) . . no
H238 Fe2 3.25(3) . . no
H238 H2302' 2.1000 . . no
H239 H233 2.58(4) . 2_545 no
H240 H224 2.58(4) . 4_564 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17 N11 0.98(2) 2.58(2) 2.968(3) 104.0(16) . yes
C27 H27 N21 0.97(2) 2.53(2) 2.993(3) 109.4(15) . yes
C110 H110 N11 0.99(2) 2.48(2) 2.847(3) 101.5(14) . yes
C126 H126 N12 0.96(2) 2.39(2) 2.867(3) 110.0(14) . yes
C129 H129 N12 0.95(2) 2.56(2) 3.018(3) 109.8(14) . yes
C210 H210 N21 0.96(2) 2.38(2) 2.855(3) 110.2(13) . yes
C226 H226 N22 0.92(2) 2.59(2) 2.969(3) 105.1(15) . yes
C229 H229 N22 0.76(4) 2.50(4) 2.888(4) 114(3) . yes
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
N22 Fe2 N21 C21 -174.3(2) . . . . no
N22 Fe2 N21 C213 -2.59(12) . . . . no
N23 Fe2 N21 C21 -70.5(2) . . . . no
N23 Fe2 N21 C213 101.18(13) . . . . no
C237 Fe2 N21 C21 61.1(2) . . . . no
C237 Fe2 N21 C213 -127.27(14) . . . . no
N21 Fe2 N22 C213 2.56(12) . . . . no
N21 Fe2 N22 C220 -150.8(3) . . . . no
N23 Fe2 N22 C213 -91.95(13) . . . . no
N23 Fe2 N22 C220 114.7(2) . . . . no
C237 Fe2 N22 C213 118.58(15) . . . . no
C237 Fe2 N22 C220 -34.8(3) . . . . no
N21 Fe2 N23 C232 -61.4(2) . . . . no
N21 Fe2 N23 C236 118.27(18) . . . . no
N22 Fe2 N23 C232 4.2(2) . . . . no
N22 Fe2 N23 C236 -176.16(18) . . . . no
C237 Fe2 N23 C232 159.97(19) . . . . no
C237 Fe2 N23 C236 -20.4(2) . . . . no
N21 Fe2 C237 Si2 157.81(10) . . . . no
N22 Fe2 C237 Si2 72.42(17) . . . . no
N23 Fe2 C237 Si2 -75.54(14) . . . . no
C137 Fe1 N11 C113 -112.23(16) . . . . no
N12 Fe1 N11 C113 -2.24(11) . . . . no
N13 Fe1 N11 C11 -115.5(2) . . . . no
N13 Fe1 N11 C113 92.36(13) . . . . no
C137 Fe1 N11 C11 39.9(3) . . . . no
N11 Fe1 N13 C132 173.63(17) . . . . no
N11 Fe1 N13 C136 -14.0(2) . . . . no
N12 Fe1 N13 C132 -120.62(17) . . . . no
N12 Fe1 N13 C136 51.76(19) . . . . no
C137 Fe1 N13 C132 12.4(2) . . . . no
C137 Fe1 N13 C136 -175.26(18) . . . . no
N11 Fe1 C137 Si1 -76.95(18) . . . . no
N12 Fe1 C137 Si1 -160.35(11) . . . . no
N13 Fe1 C137 Si1 77.38(14) . . . . no
N11 Fe1 N12 C113 2.29(11) . . . . no
N11 Fe1 N12 C120 175.0(2) . . . . no
N13 Fe1 N12 C113 -101.59(12) . . . . no
N13 Fe1 N12 C120 71.2(2) . . . . no
C137 Fe1 N12 C113 130.68(13) . . . . no
C137 Fe1 N12 C120 -56.6(2) . . . . no
N12 Fe1 N11 C11 149.9(2) . . . . no
C239 Si2 C237 Fe2 -71.00(16) . . . . no
C238 Si2 C237 Fe2 48.48(18) . . . . no
C240 Si2 C237 Fe2 168.01(14) . . . . no
C138 Si1 C137 Fe1 -52.36(17) . . . . no
C140 Si1 C137 Fe1 -171.57(14) . . . . no
C139 Si1 C137 Fe1 67.61(17) . . . . no
Fe2 N21 C21 C26 -80.8(3) . . . . no
Fe2 N21 C21 C22 92.2(2) . . . . no
C213 N21 C21 C26 109.8(2) . . . . no
C213 N21 C21 C22 -77.2(3) . . . . no
C21 N21 C213 N22 177.00(19) . . . . no
Fe2 N21 C213 C214 -174.40(19) . . . . no
C21 N21 C213 C214 -1.3(3) . . . . no
Fe2 N21 C213 N22 3.88(18) . . . . no
Fe2 N22 C213 N21 -3.89(18) . . . . no
Fe2 N22 C213 C214 174.42(18) . . . . no
Fe2 N22 C220 C221 94.9(3) . . . . no
C213 N22 C220 C221 -53.0(3) . . . . no
C213 N22 C220 C225 131.9(2) . . . . no
Fe2 N22 C220 C225 -80.2(3) . . . . no
C220 N22 C213 C214 -25.3(3) . . . . no
C220 N22 C213 N21 156.39(18) . . . . no
Fe2 N23 C236 C235 -179.8(2) . . . . no
C236 N23 C232 C233 0.2(4) . . . . no
C232 N23 C236 C235 -0.1(4) . . . . no
Fe2 N23 C232 C233 179.85(19) . . . . no
C113 N11 C11 C16 -129.0(2) . . . . no
Fe1 N11 C113 C114 -173.18(17) . . . . no
Fe1 N11 C11 C12 -90.9(3) . . . . no
Fe1 N11 C113 N12 3.48(18) . . . . no
C113 N11 C11 C12 55.5(3) . . . . no
Fe1 N11 C11 C16 84.6(3) . . . . no
C11 N11 C113 N12 -155.73(18) . . . . no
C11 N11 C113 C114 27.6(3) . . . . no
Fe1 N12 C120 C125 -97.9(2) . . . . no
C120 N12 C113 C114 -1.3(3) . . . . no
Fe1 N12 C120 C121 76.7(3) . . . . no
Fe1 N12 C113 N11 -3.41(17) . . . . no
Fe1 N12 C113 C114 173.11(19) . . . . no
C120 N12 C113 N11 -177.81(18) . . . . no
C113 N12 C120 C121 -112.3(2) . . . . no
C113 N12 C120 C125 73.1(3) . . . . no
Fe1 N13 C132 C133 171.8(2) . . . . no
Fe1 N13 C136 C135 -171.38(18) . . . . no
C132 N13 C136 C135 1.1(4) . . . . no
C136 N13 C132 C133 -1.1(4) . . . . no
N21 C21 C22 C23 -172.1(2) . . . . no
N21 C21 C22 C27 9.0(3) . . . . no
C26 C21 C22 C27 -178.2(2) . . . . no
N21 C21 C26 C25 172.9(2) . . . . no
C22 C21 C26 C25 -0.3(3) . . . . no
C22 C21 C26 C210 179.1(2) . . . . no
N21 C21 C26 C210 -7.7(3) . . . . no
C26 C21 C22 C23 0.7(3) . . . . no
C21 C22 C23 C24 -0.3(3) . . . . no
C21 C22 C27 C29 -122.1(2) . . . . no
C27 C22 C23 C24 178.6(2) . . . . no
C23 C22 C27 C29 59.0(3) . . . . no
C21 C22 C27 C28 113.1(2) . . . . no
C23 C22 C27 C28 -65.8(3) . . . . no
C22 C23 C24 C25 -0.5(4) . . . . no
C23 C24 C25 C26 0.9(4) . . . . no
C24 C25 C26 C21 -0.5(3) . . . . no
C24 C25 C26 C210 -179.9(2) . . . . no
C25 C26 C210 C212 -61.9(3) . . . . no
C21 C26 C210 C211 -116.8(2) . . . . no
C21 C26 C210 C212 118.7(2) . . . . no
C25 C26 C210 C211 62.6(3) . . . . no
N11 C11 C16 C15 -175.23(19) . . . . no
N11 C11 C16 C110 1.8(3) . . . . no
C12 C11 C16 C110 177.31(19) . . . . no
C16 C11 C12 C17 -173.48(19) . . . . no
C16 C11 C12 C13 1.2(3) . . . . no
N11 C11 C12 C17 2.0(3) . . . . no
C12 C11 C16 C15 0.3(3) . . . . no
N11 C11 C12 C13 176.62(19) . . . . no
C11 C12 C13 C14 -1.7(3) . . . . no
C17 C12 C13 C14 173.1(2) . . . . no
C13 C12 C17 C19 -83.6(3) . . . . no
C13 C12 C17 C18 41.5(3) . . . . no
C11 C12 C17 C18 -143.9(2) . . . . no
C11 C12 C17 C19 91.0(3) . . . . no
N22 C213 C214 C215 -37.9(3) . . . . no
C12 C13 C14 C15 0.7(3) . . . . no
N21 C213 C214 C215 140.2(2) . . . . no
N22 C213 C214 C219 141.7(2) . . . . no
N21 C213 C214 C219 -40.3(3) . . . . no
C13 C14 C15 C16 0.9(3) . . . . no
C215 C214 C219 C218 2.0(3) . . . . no
C213 C214 C215 C216 178.9(2) . . . . no
C219 C214 C215 C216 -0.6(3) . . . . no
C213 C214 C219 C218 -177.57(19) . . . . no
C14 C15 C16 C110 -178.3(2) . . . . no
C14 C15 C16 C11 -1.4(3) . . . . no
C214 C215 C216 C217 -1.3(3) . . . . no
C215 C216 C217 C218 1.9(3) . . . . no
C15 C16 C110 C111 -32.2(3) . . . . no
C11 C16 C110 C112 -84.6(2) . . . . no
C11 C16 C110 C111 150.9(2) . . . . no
C15 C16 C110 C112 92.4(3) . . . . no
C216 C217 C218 C219 -0.5(3) . . . . no
C217 C218 C219 C214 -1.4(3) . . . . no
C221 C220 C225 C229 -173.7(2) . . . . no
N22 C220 C225 C224 179.8(2) . . . . no
N22 C220 C225 C229 1.5(3) . . . . no
C221 C220 C225 C224 4.7(3) . . . . no
N22 C220 C221 C222 179.34(19) . . . . no
N22 C220 C221 C226 -6.1(3) . . . . no
C225 C220 C221 C222 -5.6(3) . . . . no
C225 C220 C221 C226 169.0(2) . . . . no
C222 C221 C226 C228 82.8(3) . . . . no
C220 C221 C226 C227 143.1(2) . . . . no
C220 C221 C226 C228 -91.8(3) . . . . no
C226 C221 C222 C223 -172.2(2) . . . . no
C220 C221 C222 C223 2.6(3) . . . . no
C222 C221 C226 C227 -42.4(3) . . . . no
C221 C222 C223 C224 1.4(4) . . . . no
C222 C223 C224 C225 -2.4(4) . . . . no
C223 C224 C225 C220 -0.6(4) . . . . no
C223 C224 C225 C229 177.8(2) . . . . no
C224 C225 C229 C230A -57.3(4) . . . . no
C220 C225 C229 C231A -108.7(4) . . . . no
C224 C225 C229 C231A 73.0(5) . . . . no
C220 C225 C229 C230A 121.1(3) . . . . no
N23 C232 C233 C234 0.2(4) . . . . no
C232 C233 C234 C235 -0.7(4) . . . . no
C233 C234 C235 C236 0.7(4) . . . . no
C234 C235 C236 N23 -0.3(4) . . . . no
C16 C110 C111 H111' -51.4(18) . . . . no
C16 C110 C111 H111" -173.8(16) . . . . no
C16 C110 C111 H111 67.9(17) . . . . no
C112 C110 C111 H111' -176.0(17) . . . . no
C112 C110 C111 H111" 61.6(17) . . . . no
C112 C110 C111 H111 -56.6(17) . . . . no
H110 C110 C111 H111' 68(2) . . . . no
H110 C110 C111 H111" -54(2) . . . . no
H110 C110 C111 H111 -173(2) . . . . no
C16 C110 C112 H112' 171.3(16) . . . . no
C16 C110 C112 H112" 50.0(16) . . . . no
C16 C110 C112 H112 -69.1(15) . . . . no
C111 C110 C112 H112' -61.9(16) . . . . no
C111 C110 C112 H112" 176.7(15) . . . . no
C111 C110 C112 H112 57.7(15) . . . . no
H110 C110 C112 H112' 54(2) . . . . no
H110 C110 C112 H112" -68(2) . . . . no
H110 C110 C112 H112 174(2) . . . . no
C113 C114 C115 H115 0.0(15) . . . . no
C119 C114 C115 H115 179.4(14) . . . . no
C113 C114 C119 H119 2.0(14) . . . . no
C115 C114 C119 H119 -177.4(14) . . . . no
C114 C115 C116 H116 -178.3(14) . . . . no
H115 C115 C116 C117 -178.6(15) . . . . no
H115 C115 C116 H116 1(2) . . . . no
C115 C116 C117 H117 178.7(15) . . . . no
H116 C116 C117 C118 179.2(15) . . . . no
H116 C116 C117 H117 -1(2) . . . . no
C116 C117 C118 H118 178.2(16) . . . . no
H117 C117 C118 C119 179.7(15) . . . . no
H117 C117 C118 H118 -2(2) . . . . no
C117 C118 C119 H119 178.3(14) . . . . no
H118 C118 C119 C114 -177.5(15) . . . . no
H118 C118 C119 H119 -1(2) . . . . no
C120 C121 C122 H122 179.9(16) . . . . no
C126 C121 C122 H122 -2.2(17) . . . . no
C120 C121 C126 H126 -6.1(13) . . . . no
C122 C121 C126 H126 176.1(13) . . . . no
C121 C122 C123 H123 -178.5(15) . . . . no
H122 C122 C123 C124 -179.6(16) . . . . no
H122 C122 C123 H123 2(2) . . . . no
C122 C123 C124 H124 176.7(16) . . . . no
H123 C123 C124 C125 178.1(15) . . . . no
H123 C123 C124 H124 -5(2) . . . . no
H124 C124 C125 C120 -176.7(15) . . . . no
H124 C124 C125 C129 3.9(16) . . . . no
C120 C125 C129 H129 0.7(13) . . . . no
C124 C125 C129 H129 -179.9(13) . . . . no
C121 C126 C127 H127' -177.5(15) . . . . no
C121 C126 C127 H127" 65.9(17) . . . . no
C121 C126 C127 H127 -57.4(14) . . . . no
C128 C126 C127 H127' 57.6(15) . . . . no
C128 C126 C127 H127" -59.0(17) . . . . no
C128 C126 C127 H127 177.7(14) . . . . no
H126 C126 C127 H127' -57(2) . . . . no
H126 C126 C127 H127" -174(2) . . . . no
H126 C126 C127 H127 62.9(19) . . . . no
C121 C126 C128 H128' -178.0(17) . . . . no
C121 C126 C128 H128" 59.3(16) . . . . no
C121 C126 C128 H128 -62.6(16) . . . . no
C127 C126 C128 H128' -53.1(17) . . . . no
C127 C126 C128 H128" -175.8(16) . . . . no
C127 C126 C128 H128 62.4(16) . . . . no
H126 C126 C128 H128' 63(2) . . . . no
H126 C126 C128 H128" -60(2) . . . . no
H126 C126 C128 H128 179(2) . . . . no
C125 C129 C130 H130' -175.1(13) . . . . no
C125 C129 C130 H130" 61.5(14) . . . . no
C125 C129 C130 H130 -59.6(15) . . . . no
C131 C129 C130 H130' 60.7(14) . . . . no
C131 C129 C130 H130" -62.7(14) . . . . no
C131 C129 C130 H130 176.2(14) . . . . no
H129 C129 C130 H130' -56.2(18) . . . . no
H129 C129 C130 H130" -179.7(19) . . . . no
H129 C129 C130 H130 59.2(19) . . . . no
C125 C129 C131 H131' 178.3(15) . . . . no
C125 C129 C131 H131" 55.7(17) . . . . no
C125 C129 C131 H131 -60.5(15) . . . . no
C130 C129 C131 H131' -57.4(15) . . . . no
C130 C129 C131 H131" 180.0(17) . . . . no
C130 C129 C131 H131 63.8(15) . . . . no
H129 C129 C131 H131' 60(2) . . . . no
H129 C129 C131 H131" -62(2) . . . . no
H129 C129 C131 H131 -178.5(19) . . . . no
N13 C132 C133 H133 -177.6(19) . . . . no
H132 C132 C133 C134 -179.5(18) . . . . no
H132 C132 C133 H133 3(3) . . . . no
C132 C133 C134 H134 -176.8(17) . . . . no
H133 C133 C134 C135 178.4(19) . . . . no
H133 C133 C134 H134 1(3) . . . . no
C133 C134 C135 H135 179.4(16) . . . . no
H134 C134 C135 C136 176.8(17) . . . . no
H134 C134 C135 H135 -3(2) . . . . no
C134 C135 C136 H136 -176.8(17) . . . . no
H135 C135 C136 N13 179.9(16) . . . . no
H135 C135 C136 H136 4(2) . . . . no
