#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322633.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_4322633
loop_
_publ_author_name
'Jack Silver'
'Jose L. Sosa-Sanchez'
'Christopher S. Frampton'
_publ_section_title
;
 Structure, Electrochemistry, and Properties of
 Bis(ferrocenecarboxylato)(phthalocyaninato)silicon(IV) and Its
 Implications for (Si(Pc)O)n Polymer Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               417
_journal_paper_doi               10.1021/ic970934x
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        'Prof. Jack Silver'
_chemical_formula_structural     (C54H34N8O4Si1Fe2)(CHCl3)2
_chemical_formula_sum            'C56 H36 Cl6 Fe2 N8 O4 Si'
_chemical_formula_weight         1237.42
_chemical_name_common
;
Bis(ferrocenecarboxylato)phthalocyaninato Silicon(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.22(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.417(6)
_cell_length_b                   21.046(9)
_cell_length_c                   23.130(6)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      18.70
_cell_volume                     5057(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11638
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        -4.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+4.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         0.0845
_reflns_number_observed          9181
_reflns_number_total             11032
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970934x.cif
_cod_data_source_block           csf35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+4.1944P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+4.1944P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5057.2(40)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4322633
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.41885(3) 0.406019(13) 0.166511(12) 0.01529(7) Uani 1 d . .
Fe2 Fe 0.64182(3) -0.046604(13) 0.179494(12) 0.01636(7) Uani 1 d . .
Cl1 Cl 0.30287(6) 0.80591(3) 0.10929(3) 0.0415(2) Uani 1 d . .
Cl2 Cl 0.04178(5) 0.85007(3) 0.09850(3) 0.03414(13) Uani 1 d . .
Cl3 Cl 0.24917(7) 0.93725(3) 0.08113(4) 0.0526(2) Uani 1 d . .
Cl4 Cl 0.0663(4) 0.5119(2) 0.10847(13) 0.0416(6) Uani 0.75 d P .
Cl5 Cl -0.0817(2) 0.39741(8) 0.08607(7) 0.0516(3) Uani 0.75 d P .
Cl6 Cl -0.1776(2) 0.51645(11) 0.03709(7) 0.0604(6) Uani 0.75 d P .
Cl7 Cl 0.0812(13) 0.5058(7) 0.1036(5) 0.073(3) Uani 0.25 d P .
Cl8 Cl -0.0629(7) 0.4040(3) 0.0587(3) 0.080(2) Uani 0.25 d P .
Cl9 Cl -0.1618(7) 0.5317(4) 0.0545(4) 0.094(3) Uani 0.25 d P .
Si1 Si 0.46234(5) 0.17348(2) 0.25581(2) 0.01229(10) Uani 1 d . .
O1 O 0.42787(12) 0.25464(6) 0.24961(6) 0.0158(3) Uani 1 d . .
O2 O 0.21750(14) 0.26559(7) 0.22059(8) 0.0274(3) Uani 1 d . .
O3 O 0.50134(12) 0.09258(6) 0.26072(6) 0.0146(3) Uani 1 d . .
O4 O 0.71428(14) 0.08571(7) 0.28727(7) 0.0277(3) Uani 1 d . .
N1 N 0.59604(15) 0.18853(7) 0.20519(7) 0.0146(3) Uani 1 d . .
N2 N 0.7649(2) 0.22893(8) 0.27335(7) 0.0179(3) Uani 1 d . .
N3 N 0.57539(15) 0.19621(7) 0.32075(7) 0.0140(3) Uani 1 d . .
N4 N 0.4407(2) 0.17786(8) 0.40034(7) 0.0176(3) Uani 1 d . .
N5 N 0.32859(15) 0.15860(7) 0.30610(7) 0.0138(3) Uani 1 d . .
N6 N 0.1526(2) 0.12609(7) 0.23783(7) 0.0154(3) Uani 1 d . .
N7 N 0.34852(15) 0.14976(7) 0.19106(7) 0.0140(3) Uani 1 d . .
N8 N 0.4901(2) 0.15800(8) 0.11241(7) 0.0166(3) Uani 1 d . .
C1 C 0.5702(2) 0.37521(11) 0.12165(9) 0.0247(4) Uani 1 d . .
C2 C 0.5448(2) 0.44100(11) 0.11038(9) 0.0252(4) Uani 1 d . .
C3 C 0.4160(2) 0.44703(11) 0.08615(9) 0.0251(4) Uani 1 d . .
C4 C 0.3608(2) 0.38499(11) 0.08230(9) 0.0249(4) Uani 1 d . .
C5 C 0.4565(2) 0.34092(10) 0.10454(9) 0.0244(4) Uani 1 d . .
C6 C 0.4642(2) 0.39039(9) 0.25256(8) 0.0174(4) Uani 1 d . .
C7 C 0.4418(2) 0.45658(9) 0.24262(9) 0.0207(4) Uani 1 d . .
C8 C 0.3147(2) 0.46440(9) 0.21674(9) 0.0211(4) Uani 1 d . .
C9 C 0.2564(2) 0.40343(9) 0.21033(9) 0.0191(4) Uani 1 d . .
C10 C 0.3479(2) 0.35717(9) 0.23291(8) 0.0162(4) Uani 1 d . .
C11 C 0.3230(2) 0.28800(9) 0.23300(8) 0.0163(4) Uani 1 d . .
C12 C 0.8002(2) -0.02978(10) 0.13414(9) 0.0208(4) Uani 1 d . .
C13 C 0.7336(2) -0.08531(10) 0.11298(9) 0.0214(4) Uani 1 d . .
C14 C 0.6058(2) -0.06739(11) 0.09357(9) 0.0258(5) Uani 1 d . .
C15 C 0.5933(2) -0.00079(11) 0.10257(9) 0.0262(5) Uani 1 d . .
C16 C 0.7133(2) 0.02239(10) 0.12798(9) 0.0240(4) Uani 1 d . .
C17 C 0.7015(2) -0.05246(10) 0.26561(9) 0.0205(4) Uani 1 d . .
C18 C 0.6523(2) -0.11218(10) 0.24562(10) 0.0247(4) Uani 1 d . .
C19 C 0.5221(2) -0.10385(10) 0.22359(10) 0.0269(5) Uani 1 d . .
C20 C 0.4892(2) -0.03846(10) 0.22958(9) 0.0210(4) Uani 1 d . .
C21 C 0.6002(2) -0.00669(9) 0.25607(8) 0.0165(4) Uani 1 d . .
C22 C 0.6130(2) 0.06170(9) 0.26960(8) 0.0152(4) Uani 1 d . .
C23 C 0.5886(2) 0.18042(9) 0.14572(8) 0.0154(4) Uani 1 d . .
C24 C 0.7081(2) 0.20034(9) 0.12278(9) 0.0181(4) Uani 1 d . .
C25 C 0.7484(2) 0.20134(10) 0.06660(9) 0.0233(4) Uani 1 d . .
C26 C 0.8721(2) 0.22319(11) 0.05985(10) 0.0277(5) Uani 1 d . .
C27 C 0.9540(2) 0.24269(11) 0.10752(10) 0.0272(5) Uani 1 d . .
C28 C 0.9141(2) 0.24176(10) 0.16350(9) 0.0225(4) Uani 1 d . .
C29 C 0.7889(2) 0.22049(9) 0.17018(9) 0.0181(4) Uani 1 d . .
C30 C 0.7170(2) 0.21310(9) 0.22088(8) 0.0158(4) Uani 1 d . .
C31 C 0.6992(2) 0.21996(9) 0.31899(8) 0.0163(4) Uani 1 d . .
C32 C 0.7516(2) 0.23397(9) 0.37728(9) 0.0180(4) Uani 1 d . .
C33 C 0.8706(2) 0.25925(10) 0.39803(9) 0.0223(4) Uani 1 d . .
C34 C 0.8898(2) 0.26745(10) 0.45774(10) 0.0265(5) Uani 1 d . .
C35 C 0.7954(2) 0.25087(10) 0.49484(9) 0.0272(5) Uani 1 d . .
C36 C 0.6785(2) 0.22507(10) 0.47441(9) 0.0228(4) Uani 1 d . .
C37 C 0.6591(2) 0.21703(9) 0.41429(8) 0.0179(4) Uani 1 d . .
C38 C 0.5487(2) 0.19422(9) 0.37823(8) 0.0159(4) Uani 1 d . .
C39 C 0.3388(2) 0.16150(9) 0.36615(8) 0.0155(4) Uani 1 d . .
C40 C 0.2174(2) 0.14470(9) 0.38868(8) 0.0176(4) Uani 1 d . .
C41 C 0.1800(2) 0.14004(10) 0.44540(9) 0.0223(4) Uani 1 d . .
C42 C 0.0531(2) 0.12218(10) 0.45170(10) 0.0253(4) Uani 1 d . .
C43 C -0.0327(2) 0.10986(10) 0.40361(10) 0.0241(4) Uani 1 d . .
C44 C 0.0036(2) 0.11420(10) 0.34724(9) 0.0203(4) Uani 1 d . .
C45 C 0.1317(2) 0.13191(9) 0.34103(8) 0.0159(4) Uani 1 d . .
C46 C 0.2035(2) 0.13967(9) 0.29023(8) 0.0147(4) Uani 1 d . .
C47 C 0.2224(2) 0.13002(9) 0.19276(8) 0.0148(4) Uani 1 d . .
C48 C 0.1724(2) 0.11002(9) 0.13565(8) 0.0165(4) Uani 1 d . .
C49 C 0.0515(2) 0.08728(10) 0.11557(9) 0.0208(4) Uani 1 d . .
C50 C 0.0348(2) 0.07067(10) 0.05752(9) 0.0234(4) Uani 1 d . .
C51 C 0.1357(2) 0.07604(10) 0.02111(9) 0.0232(4) Uani 1 d . .
C52 C 0.2560(2) 0.09925(10) 0.04092(8) 0.0200(4) Uani 1 d . .
C53 C 0.2721(2) 0.11693(9) 0.09926(8) 0.0163(4) Uani 1 d . .
C54 C 0.3807(2) 0.14299(9) 0.13421(8) 0.0149(4) Uani 1 d . .
C55 C 0.2014(2) 0.87103(10) 0.11983(10) 0.0244(4) Uani 1 d . .
C56 C -0.0882(4) 0.4798(2) 0.09471(14) 0.0309(8) Uani 0.75 d P .
C57 C -0.0486(15) 0.4731(8) 0.0647(11) 0.082(6) Uani 0.25 d P .
H1 H 0.6505 0.3587 0.1375 0.027 Uiso 1 d . .
H2 H 0.6061 0.4781 0.1193 0.032 Uiso 1 d . .
H3 H 0.3763 0.4846 0.0751 0.032 Uiso 1 d . .
H4 H 0.2729 0.3753 0.0704 0.035 Uiso 1 d . .
H5 H 0.4428 0.2967 0.1066 0.030 Uiso 1 d . .
H6 H 0.5425 0.3714 0.2712 0.026 Uiso 1 d . .
H7 H 0.4999 0.4897 0.2502 0.029 Uiso 1 d . .
H8 H 0.2748 0.5032 0.2034 0.029 Uiso 1 d . .
H9 H 0.1741 0.3943 0.1931 0.023 Uiso 1 d . .
H10 H 0.8873 -0.0287 0.1505 0.018 Uiso 1 d . .
H11 H 0.7702 -0.1272 0.1138 0.026 Uiso 1 d . .
H12 H 0.5388 -0.0945 0.0790 0.036 Uiso 1 d . .
H13 H 0.5176 0.0234 0.0945 0.043 Uiso 1 d . .
H14 H 0.7350 0.0615 0.1404 0.022 Uiso 1 d . .
H15 H 0.7874 -0.0437 0.2819 0.022 Uiso 1 d . .
H16 H 0.7012 -0.1530 0.2469 0.028 Uiso 1 d . .
H17 H 0.4684 -0.1394 0.2060 0.036 Uiso 1 d . .
H18 H 0.4085 -0.0200 0.2176 0.022 Uiso 1 d . .
H19 H 0.6952 0.1861 0.0344 0.033 Uiso 1 d . .
H20 H 0.9022 0.2224 0.0199 0.035 Uiso 1 d . .
H21 H 1.0408 0.2567 0.1015 0.026 Uiso 1 d . .
H22 H 0.9651 0.2530 0.1934 0.025 Uiso 1 d . .
H23 H 0.9337 0.2697 0.3725 0.023 Uiso 1 d . .
H24 H 0.9709 0.2863 0.4725 0.032 Uiso 1 d . .
H25 H 0.8073 0.2591 0.5353 0.039 Uiso 1 d . .
H26 H 0.6147 0.2133 0.4981 0.019 Uiso 1 d . .
H27 H 0.2366 0.1501 0.4758 0.035 Uiso 1 d . .
H28 H 0.0187 0.1179 0.4894 0.028 Uiso 1 d . .
H29 H -0.1242 0.1003 0.4094 0.036 Uiso 1 d . .
H30 H -0.0502 0.1060 0.3152 0.029 Uiso 1 d . .
H31 H -0.0154 0.0828 0.1390 0.026 Uiso 1 d . .
H32 H -0.0476 0.0544 0.0425 0.038 Uiso 1 d . .
H33 H 0.1237 0.0627 -0.0175 0.021 Uiso 1 d . .
H34 H 0.3230 0.1033 0.0169 0.018 Uiso 1 d . .
H35 H 0.2031 0.8815 0.1605 0.037 Uiso 1 d . .
H36 H -0.1302 0.4830 0.1258 0.036 Uiso 0.75 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C10 Fe1 C9 41.28(8) . . yes
C10 Fe1 C6 41.51(8) . . yes
C9 Fe1 C6 69.57(9) . . yes
C10 Fe1 C5 106.88(9) . . yes
C9 Fe1 C5 122.75(9) . . yes
C6 Fe1 C5 122.32(8) . . yes
C10 Fe1 C4 120.81(9) . . yes
C9 Fe1 C4 105.67(9) . . yes
C6 Fe1 C4 157.85(9) . . yes
C5 Fe1 C4 40.93(9) . . yes
C10 Fe1 C3 156.59(9) . . yes
C9 Fe1 C3 120.40(9) . . yes
C6 Fe1 C3 160.28(9) . . yes
C5 Fe1 C3 68.67(9) . . yes
C4 Fe1 C3 40.80(9) . . yes
C10 Fe1 C2 161.08(9) . . yes
C9 Fe1 C2 156.81(9) . . yes
C6 Fe1 C2 124.30(9) . . yes
C5 Fe1 C2 68.37(9) . . yes
C4 Fe1 C2 68.43(9) . . yes
C3 Fe1 C2 40.59(9) . . yes
C10 Fe1 C8 68.82(8) . . yes
C9 Fe1 C8 40.70(8) . . yes
C6 Fe1 C8 68.80(8) . . yes
C5 Fe1 C8 159.21(9) . . yes
C4 Fe1 C8 122.46(9) . . yes
C3 Fe1 C8 106.75(9) . . yes
C2 Fe1 C8 122.19(9) . . yes
C10 Fe1 C1 123.86(9) . . yes
C9 Fe1 C1 159.95(9) . . yes
C6 Fe1 C1 108.12(9) . . yes
C5 Fe1 C1 40.52(9) . . yes
C4 Fe1 C1 68.57(9) . . yes
C3 Fe1 C1 68.59(9) . . yes
C2 Fe1 C1 40.78(9) . . yes
C8 Fe1 C1 158.55(9) . . yes
C10 Fe1 C7 68.93(8) . . yes
C9 Fe1 C7 68.68(9) . . yes
C6 Fe1 C7 40.83(8) . . yes
C5 Fe1 C7 158.79(9) . . yes
C4 Fe1 C7 159.27(9) . . yes
C3 Fe1 C7 123.51(9) . . yes
C2 Fe1 C7 108.48(9) . . yes
C8 Fe1 C7 40.49(9) . . yes
C1 Fe1 C7 123.39(9) . . yes
C21 Fe2 C13 164.31(8) . . yes
C21 Fe2 C20 41.16(8) . . yes
C13 Fe2 C20 152.75(8) . . yes
C21 Fe2 C14 154.06(9) . . yes
C13 Fe2 C14 40.83(9) . . yes
C20 Fe2 C14 118.36(9) . . yes
C21 Fe2 C17 41.15(8) . . yes
C13 Fe2 C17 125.75(9) . . yes
C20 Fe2 C17 69.30(9) . . yes
C14 Fe2 C17 162.76(9) . . yes
C21 Fe2 C12 127.24(8) . . yes
C13 Fe2 C12 40.84(8) . . yes
C20 Fe2 C12 164.86(8) . . yes
C14 Fe2 C12 68.66(9) . . yes
C17 Fe2 C12 108.06(9) . . yes
C21 Fe2 C16 108.83(9) . . yes
C13 Fe2 C16 68.56(9) . . yes
C20 Fe2 C16 126.92(9) . . yes
C14 Fe2 C16 68.60(9) . . yes
C17 Fe2 C16 120.69(9) . . yes
C12 Fe2 C16 40.60(8) . . yes
C21 Fe2 C15 120.36(9) . . yes
C13 Fe2 C15 68.48(9) . . yes
C20 Fe2 C15 107.45(9) . . yes
C14 Fe2 C15 40.69(9) . . yes
C17 Fe2 C15 155.41(9) . . yes
C12 Fe2 C15 68.37(9) . . yes
C16 Fe2 C15 40.67(9) . . yes
C21 Fe2 C18 68.47(8) . . yes
C13 Fe2 C18 106.89(9) . . yes
C20 Fe2 C18 68.64(9) . . yes
C14 Fe2 C18 125.15(9) . . yes
C17 Fe2 C18 40.54(9) . . yes
C12 Fe2 C18 119.71(9) . . yes
C16 Fe2 C18 154.76(9) . . yes
C15 Fe2 C18 162.81(10) . . yes
C21 Fe2 C19 68.56(9) . . yes
C13 Fe2 C19 118.35(9) . . yes
C20 Fe2 C19 40.75(8) . . yes
C14 Fe2 C19 106.40(10) . . yes
C17 Fe2 C19 68.54(10) . . yes
C12 Fe2 C19 153.48(9) . . yes
C16 Fe2 C19 163.92(9) . . yes
C15 Fe2 C19 125.79(10) . . yes
C18 Fe2 C19 40.51(10) . . yes
C57 Cl4 C56 28.2(8) . . no
Cl8 Cl5 C57 58.2(10) . . no
Cl8 Cl5 C56 85.6(6) . . no
C57 Cl5 C56 28.2(8) . . no
Cl9 Cl6 C57 81.3(12) . . no
Cl9 Cl6 C56 64.7(10) . . no
C57 Cl6 C56 28.3(8) . . no
C57 Cl7 C56 27.2(8) . . no
Cl5 Cl8 C57 98.3(12) . . no
Cl5 Cl8 C56 72.3(6) . . no
C57 Cl8 C56 27.0(10) . . no
Cl6 Cl9 C56 97.8(11) . . no
Cl6 Cl9 C57 80.8(12) . . no
C56 Cl9 C57 29.3(8) . . no
O1 Si1 O3 178.10(7) . . yes
O1 Si1 N1 86.69(7) . . yes
O3 Si1 N1 91.42(7) . . yes
N3 Si1 N1 90.30(8) . . yes
N5 Si1 N1 179.80(7) . . yes
N7 Si1 N1 90.07(8) . . yes
O1 Si1 N3 86.02(7) . . yes
O3 Si1 N3 93.79(7) . . yes
O1 Si1 N5 93.19(7) . . yes
O3 Si1 N5 88.70(7) . . yes
N3 Si1 N5 89.85(8) . . yes
O1 Si1 N7 94.55(7) . . yes
O3 Si1 N7 85.66(7) . . yes
N3 Si1 N7 179.34(7) . . yes
N5 Si1 N7 89.78(8) . . yes
C11 O1 Si1 134.25(12) . . yes
C22 O3 Si1 132.70(12) . . yes
C23 N1 C30 106.9(2) . . yes
C23 N1 Si1 126.79(13) . . yes
C30 N1 Si1 126.26(13) . . yes
C31 N2 C30 121.3(2) . . yes
C38 N3 C31 107.1(2) . . yes
C38 N3 Si1 126.66(13) . . yes
C31 N3 Si1 126.24(13) . . yes
C38 N4 C39 120.5(2) . . yes
C46 N5 C39 106.2(2) . . yes
C46 N5 Si1 126.94(13) . . yes
C39 N5 Si1 126.78(13) . . yes
C47 N6 C46 120.4(2) . . yes
C47 N7 C54 107.0(2) . . yes
C47 N7 Si1 126.44(13) . . yes
C54 N7 Si1 126.26(13) . . yes
C54 N8 C23 121.2(2) . . yes
C5 C1 C2 107.6(2) . . yes
C5 C1 Fe1 69.22(13) . . yes
C2 C1 Fe1 69.38(12) . . yes
C3 C2 C1 108.4(2) . . yes
C3 C2 Fe1 69.64(13) . . yes
C1 C2 Fe1 69.84(12) . . yes
C2 C3 C4 107.9(2) . . yes
C2 C3 Fe1 69.77(12) . . yes
C4 C3 Fe1 69.50(12) . . yes
C3 C4 C5 107.7(2) . . yes
C3 C4 Fe1 69.70(12) . . yes
C5 C4 Fe1 69.41(12) . . yes
C1 C5 C4 108.4(2) . . yes
C1 C5 Fe1 70.26(12) . . yes
C4 C5 Fe1 69.66(12) . . yes
C7 C6 C10 107.4(2) . . yes
C7 C6 Fe1 70.25(11) . . yes
C10 C6 Fe1 69.01(11) . . yes
C8 C7 C6 108.4(2) . . yes
C8 C7 Fe1 69.72(12) . . yes
C6 C7 Fe1 68.92(11) . . yes
C7 C8 C9 108.5(2) . . yes
C7 C8 Fe1 69.79(12) . . yes
C9 C8 Fe1 68.95(12) . . yes
C8 C9 C10 107.9(2) . . yes
C8 C9 Fe1 70.35(12) . . yes
C10 C9 Fe1 69.19(11) . . yes
C9 C10 C6 107.8(2) . . yes
C9 C10 C11 123.8(2) . . yes
C6 C10 C11 128.3(2) . . yes
C9 C10 Fe1 69.53(11) . . yes
C6 C10 Fe1 69.48(11) . . yes
C11 C10 Fe1 124.94(13) . . yes
O2 C11 O1 125.0(2) . . yes
O2 C11 C10 122.7(2) . . yes
O1 C11 C10 112.3(2) . . yes
C16 C12 C13 107.9(2) . . yes
C16 C12 Fe2 69.80(12) . . yes
C13 C12 Fe2 69.20(11) . . yes
C14 C13 C12 108.1(2) . . yes
C14 C13 Fe2 69.69(12) . . yes
C12 C13 Fe2 69.96(12) . . yes
C13 C14 C15 107.9(2) . . yes
C13 C14 Fe2 69.48(12) . . yes
C15 C14 Fe2 70.08(12) . . yes
C14 C15 C16 108.1(2) . . yes
C14 C15 Fe2 69.23(13) . . yes
C16 C15 Fe2 69.62(12) . . yes
C12 C16 C15 108.0(2) . . yes
C12 C16 Fe2 69.59(12) . . yes
C15 C16 Fe2 69.70(13) . . yes
C18 C17 C21 107.5(2) . . yes
C18 C17 Fe2 70.14(12) . . yes
C21 C17 Fe2 69.03(11) . . yes
C17 C18 C19 108.6(2) . . yes
C17 C18 Fe2 69.32(12) . . yes
C19 C18 Fe2 69.77(13) . . yes
C18 C19 C20 108.3(2) . . yes
C18 C19 Fe2 69.72(12) . . yes
C20 C19 Fe2 69.05(12) . . yes
C19 C20 C21 107.4(2) . . yes
C19 C20 Fe2 70.21(12) . . yes
C21 C20 Fe2 69.17(11) . . yes
C20 C21 C17 108.3(2) . . yes
C20 C21 C22 127.1(2) . . yes
C17 C21 C22 124.6(2) . . yes
C20 C21 Fe2 69.67(12) . . yes
C17 C21 Fe2 69.82(11) . . yes
C22 C21 Fe2 124.38(13) . . yes
O4 C22 O3 125.1(2) . . yes
O4 C22 C21 122.7(2) . . yes
O3 C22 C21 112.2(2) . . yes
N8 C23 N1 127.4(2) . . yes
N8 C23 C24 122.6(2) . . yes
N1 C23 C24 109.9(2) . . yes
C25 C24 C29 121.3(2) . . yes
C25 C24 C23 132.1(2) . . yes
C29 C24 C23 106.5(2) . . yes
C26 C25 C24 117.1(2) . . yes
C25 C26 C27 121.6(2) . . yes
C28 C27 C26 121.4(2) . . yes
C27 C28 C29 117.0(2) . . yes
C28 C29 C24 121.6(2) . . yes
C28 C29 C30 131.9(2) . . yes
C24 C29 C30 106.6(2) . . yes
N2 C30 N1 127.5(2) . . yes
N2 C30 C29 122.4(2) . . yes
N1 C30 C29 110.1(2) . . yes
N2 C31 N3 128.0(2) . . yes
N2 C31 C32 122.4(2) . . yes
N3 C31 C32 109.5(2) . . yes
C37 C32 C33 121.7(2) . . yes
C37 C32 C31 107.0(2) . . yes
C33 C32 C31 131.3(2) . . yes
C34 C33 C32 116.5(2) . . yes
C33 C34 C35 121.6(2) . . yes
C36 C35 C34 122.0(2) . . yes
C35 C36 C37 116.4(2) . . yes
C32 C37 C36 121.8(2) . . yes
C32 C37 C38 106.8(2) . . yes
C36 C37 C38 131.3(2) . . yes
N4 C38 N3 128.5(2) . . yes
N4 C38 C37 121.8(2) . . yes
N3 C38 C37 109.6(2) . . yes
N4 C39 N5 127.6(2) . . yes
N4 C39 C40 122.2(2) . . yes
N5 C39 C40 110.2(2) . . yes
C45 C40 C41 121.5(2) . . yes
C45 C40 C39 106.8(2) . . yes
C41 C40 C39 131.8(2) . . yes
C42 C41 C40 116.7(2) . . yes
C41 C42 C43 121.5(2) . . yes
C44 C43 C42 122.1(2) . . yes
C43 C44 C45 116.2(2) . . yes
C40 C45 C44 122.0(2) . . yes
C40 C45 C46 106.3(2) . . yes
C44 C45 C46 131.7(2) . . yes
N6 C46 N5 127.8(2) . . yes
N6 C46 C45 121.7(2) . . yes
N5 C46 C45 110.4(2) . . yes
N6 C47 N7 128.5(2) . . yes
N6 C47 C48 121.5(2) . . yes
N7 C47 C48 109.9(2) . . yes
C53 C48 C49 122.0(2) . . yes
C53 C48 C47 106.7(2) . . yes
C49 C48 C47 131.3(2) . . yes
C50 C49 C48 117.1(2) . . yes
C49 C50 C51 121.1(2) . . yes
C52 C51 C50 121.9(2) . . yes
C51 C52 C53 116.9(2) . . yes
C48 C53 C52 120.9(2) . . yes
C48 C53 C54 106.8(2) . . yes
C52 C53 C54 132.3(2) . . yes
N8 C54 N7 127.8(2) . . yes
N8 C54 C53 122.6(2) . . yes
N7 C54 C53 109.6(2) . . yes
Cl3 C55 Cl2 110.85(12) . . no
Cl3 C55 Cl1 110.70(13) . . no
Cl2 C55 Cl1 109.38(12) . . no
C57 C56 Cl9 83.0(13) . . no
C57 C56 Cl5 73.5(12) . . no
Cl9 C56 Cl5 129.4(4) . . no
C57 C56 Cl6 73.3(12) . . no
Cl9 C56 Cl6 17.5(3) . . no
Cl5 C56 Cl6 111.9(2) . . no
C57 C56 Cl4 73.5(13) . . no
Cl9 C56 Cl4 103.7(4) . . no
Cl5 C56 Cl4 111.2(3) . . no
Cl6 C56 Cl4 113.5(3) . . no
C57 C56 Cl8 52.0(12) . . no
Cl9 C56 Cl8 114.3(4) . . no
Cl5 C56 Cl8 22.1(2) . . no
Cl6 C56 Cl8 97.1(3) . . no
Cl4 C56 Cl8 105.0(3) . . no
C57 C56 Cl7 67.7(13) . . no
Cl9 C56 Cl7 106.1(6) . . no
Cl5 C56 Cl7 105.2(5) . . no
Cl6 C56 Cl7 114.0(5) . . no
Cl4 C56 Cl7 7.0(5) . . no
Cl8 C56 Cl7 98.1(5) . . no
C56 C57 Cl8 101.0(17) . . no
C56 C57 Cl6 78.5(12) . . no
Cl8 C57 Cl6 114.9(11) . . no
C56 C57 Cl9 67.7(12) . . no
Cl8 C57 Cl9 129.6(11) . . no
Cl6 C57 Cl9 17.9(3) . . no
C56 C57 Cl7 85.2(17) . . no
Cl8 C57 Cl7 121.3(11) . . no
Cl6 C57 Cl7 123.4(12) . . no
Cl9 C57 Cl7 107.0(11) . . no
C56 C57 Cl5 78.3(14) . . no
Cl8 C57 Cl5 23.5(4) . . no
Cl6 C57 Cl5 115.8(9) . . no
Cl9 C57 Cl5 124.0(11) . . no
Cl7 C57 Cl5 113.0(12) . . no
C56 C57 Cl4 78.3(16) . . no
Cl8 C57 Cl4 126.1(11) . . no
Cl6 C57 Cl4 117.5(10) . . no
Cl9 C57 Cl4 100.5(10) . . no
Cl7 C57 Cl4 7.9(6) . . no
Cl5 C57 Cl4 114.8(11) . . no
C5 C1 H1 127.8(2) . . no
C2 C1 H1 124.6(2) . . no
Fe1 C1 H1 127.2(2) . . no
C3 C2 H2 124.8(2) . . no
C1 C2 H2 126.8(2) . . no
Fe1 C2 H2 124.6(2) . . no
C2 C3 H3 125.4(2) . . no
C4 C3 H3 126.8(2) . . no
Fe1 C3 H3 126.2(2) . . no
C3 C4 H4 125.7(2) . . no
C5 C4 H4 126.3(2) . . no
Fe1 C4 H4 121.9(2) . . no
C1 C5 H5 127.9(2) . . no
C4 C5 H5 123.7(2) . . no
Fe1 C5 H5 126.1(2) . . no
C7 C6 H6 126.1(2) . . no
C10 C6 H6 126.4(2) . . no
Fe1 C6 H6 128.4(2) . . no
C8 C7 H7 124.4(2) . . no
C6 C7 H7 127.1(2) . . no
Fe1 C7 H7 125.6(2) . . no
C7 C8 H8 127.1(2) . . no
C9 C8 H8 124.3(2) . . no
Fe1 C8 H8 124.3(2) . . no
C8 C9 H9 126.8(2) . . no
C10 C9 H9 125.3(2) . . no
Fe1 C9 H9 124.2(2) . . no
C16 C12 H10 126.8(2) . . no
C13 C12 H10 125.2(2) . . no
Fe2 C12 H10 125.3(2) . . no
C14 C13 H11 127.6(2) . . no
C12 C13 H11 124.3(2) . . no
Fe2 C13 H11 124.0(2) . . no
C13 C14 H12 127.0(2) . . no
C15 C14 H12 125.0(2) . . no
Fe2 C14 H12 123.7(2) . . no
C14 C15 H13 125.7(2) . . no
C16 C15 H13 126.2(2) . . no
Fe2 C15 H13 124.9(2) . . no
C12 C16 H14 122.2(2) . . no
C15 C16 H14 129.7(2) . . no
Fe2 C16 H14 123.9(2) . . no
C18 C17 H15 126.9(2) . . no
C21 C17 H15 125.7(2) . . no
Fe2 C17 H15 125.2(2) . . no
C17 C18 H16 125.5(2) . . no
C19 C18 H16 125.9(2) . . no
Fe2 C18 H16 126.8(2) . . no
C18 C19 H17 122.8(2) . . no
C20 C19 H17 128.9(2) . . no
Fe2 C19 H17 125.2(2) . . no
C19 C20 H18 125.5(2) . . no
C21 C20 H18 127.1(2) . . no
Fe2 C20 H18 125.4(2) . . no
C26 C25 H19 121.1(2) . . no
C24 C25 H19 121.8(2) . . no
C25 C26 H20 117.1(2) . . no
C27 C26 H20 121.2(2) . . no
C28 C27 H21 118.9(2) . . no
C26 C27 H21 119.7(2) . . no
C27 C28 H22 121.8(2) . . no
C29 C28 H22 121.2(2) . . no
C34 C33 H23 122.6(2) . . no
C32 C33 H23 121.0(2) . . no
C33 C34 H24 117.2(2) . . no
C35 C34 H24 121.2(2) . . no
C36 C35 H25 117.1(2) . . no
C34 C35 H25 120.9(2) . . no
C35 C36 H26 123.7(2) . . no
C37 C36 H26 119.8(2) . . no
C42 C41 H27 123.3(2) . . no
C40 C41 H27 120.0(2) . . no
C41 C42 H28 122.3(2) . . no
C43 C42 H28 116.1(2) . . no
C44 C43 H29 118.1(2) . . no
C42 C43 H29 119.6(2) . . no
C43 C44 H30 123.8(2) . . no
C45 C44 H30 120.0(2) . . no
C50 C49 H31 120.0(2) . . no
C48 C49 H31 123.0(2) . . no
C49 C50 H32 118.9(2) . . no
C51 C50 H32 120.0(2) . . no
C52 C51 H33 118.3(2) . . no
C50 C51 H33 119.8(2) . . no
C51 C52 H34 122.2(2) . . no
C53 C52 H34 120.9(2) . . no
Cl3 C55 H35 109.4(2) . . no
Cl2 C55 H35 106.3(2) . . no
Cl1 C55 H35 110.2(2) . . no
C57 C56 H36 174.8(2) . . no
Cl9 C56 H36 100.3(4) . . no
Cl5 C56 H36 101.4(3) . . no
Cl6 C56 H36 108.8(3) . . no
Cl4 C56 H36 109.3(3) . . no
Cl8 C56 H36 122.8(4) . . no
Cl7 C56 H36 114.8(5) . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.055(2) . yes
Fe1 C2 2.049(2) . yes
Fe1 C3 2.047(2) . yes
Fe1 C4 2.045(2) . yes
Fe1 C5 2.042(2) . yes
Fe1 C6 2.038(2) . yes
Fe1 C7 2.056(2) . yes
Fe1 C8 2.055(2) . yes
Fe1 C9 2.036(2) . yes
Fe1 C10 2.032(2) . yes
Fe2 C12 2.050(2) . yes
Fe2 C13 2.040(2) . yes
Fe2 C14 2.042(2) . yes
Fe2 C15 2.054(2) . yes
Fe2 C16 2.053(2) . yes
Fe2 C17 2.046(2) . yes
Fe2 C18 2.057(2) . yes
Fe2 C19 2.058(2) . yes
Fe2 C20 2.042(2) . yes
Fe2 C21 2.036(2) . yes
Cl1 C55 1.759(2) . no
Cl2 C55 1.755(2) . no
Cl3 C55 1.748(2) . no
Cl4 C57 1.72(2) . no
Cl4 C56 1.752(6) . no
Cl5 Cl8 0.690(6) . no
Cl5 C57 1.71(2) . no
Cl5 C56 1.748(4) . no
Cl6 Cl9 0.532(7) . no
Cl6 C57 1.71(2) . no
Cl6 C56 1.748(4) . no
Cl7 C57 1.71(2) . no
Cl7 C56 1.844(14) . no
Cl8 C57 1.47(2) . no
Cl8 C56 1.829(7) . no
Cl9 C56 1.595(9) . no
Cl9 C57 1.71(2) . no
Si1 O1 1.749(2) . yes
Si1 O3 1.752(2) . yes
Si1 N1 1.911(2) . yes
Si1 N3 1.900(2) . yes
Si1 N5 1.905(2) . yes
Si1 N7 1.907(2) . yes
O1 C11 1.331(2) . yes
O2 C11 1.211(2) . yes
O3 C22 1.335(2) . yes
O4 C22 1.213(2) . yes
N1 C23 1.383(2) . yes
N1 C30 1.386(2) . yes
N2 C30 1.320(3) . yes
N2 C31 1.313(3) . yes
N3 C31 1.387(2) . yes
N3 C38 1.379(2) . yes
N4 C38 1.315(3) . yes
N4 C39 1.322(3) . yes
N5 C39 1.387(2) . yes
N5 C46 1.386(2) . yes
N6 C46 1.318(2) . yes
N6 C47 1.317(3) . yes
N7 C47 1.381(2) . yes
N7 C54 1.388(2) . yes
N8 C23 1.323(3) . yes
N8 C54 1.319(3) . yes
C1 C2 1.430(3) . yes
C1 C5 1.419(3) . yes
C2 C3 1.421(3) . yes
C3 C4 1.427(3) . yes
C4 C5 1.429(3) . yes
C6 C7 1.428(3) . yes
C6 C10 1.442(3) . yes
C7 C8 1.422(3) . yes
C8 C9 1.423(3) . yes
C9 C10 1.434(3) . yes
C10 C11 1.479(3) . yes
C12 C13 1.427(3) . yes
C12 C16 1.423(3) . yes
C13 C14 1.424(3) . yes
C14 C15 1.424(3) . yes
C15 C16 1.427(3) . yes
C17 C18 1.422(3) . yes
C17 C21 1.434(3) . yes
C18 C19 1.425(3) . yes
C19 C20 1.427(3) . yes
C20 C21 1.433(3) . yes
C21 C22 1.477(3) . yes
C23 C24 1.451(3) . yes
C24 C25 1.395(3) . yes
C24 C29 1.398(3) . yes
C25 C26 1.388(3) . yes
C26 C27 1.405(3) . yes
C27 C28 1.389(3) . yes
C28 C29 1.397(3) . yes
C29 C30 1.446(3) . yes
C31 C32 1.447(3) . yes
C32 C33 1.401(3) . yes
C32 C37 1.382(3) . yes
C33 C34 1.391(3) . yes
C34 C35 1.396(4) . yes
C35 C36 1.384(3) . yes
C36 C37 1.401(3) . yes
C37 C38 1.452(3) . yes
C39 C40 1.447(3) . yes
C40 C41 1.399(3) . yes
C40 C45 1.392(3) . yes
C41 C42 1.392(3) . yes
C42 C43 1.399(3) . yes
C43 C44 1.387(3) . yes
C44 C45 1.403(3) . yes
C45 C46 1.448(3) . yes
C47 C48 1.446(3) . yes
C48 C49 1.395(3) . yes
C48 C53 1.392(3) . yes
C49 C50 1.386(3) . yes
C50 C51 1.399(3) . yes
C51 C52 1.391(3) . yes
C52 C53 1.398(3) . yes
C53 C54 1.448(3) . yes
C56 C57 0.84(2) . no
C1 H1 0.954(2) . no
C2 H2 1.019(2) . no
C3 H3 0.921(2) . no
C4 H4 0.959(2) . no
C5 H5 0.943(2) . no
C6 H6 0.980(2) . no
C7 H7 0.931(2) . no
C8 H8 0.956(2) . no
C9 H9 0.938(2) . no
C12 H10 0.958(2) . no
C13 H11 0.960(2) . no
C14 H12 0.944(2) . no
C15 H13 0.945(2) . no
C16 H14 0.895(2) . no
C17 H15 0.963(2) . no
C18 H16 0.998(2) . no
C19 H17 1.003(2) . no
C20 H18 0.949(2) . no
C25 H19 0.951(2) . no
C26 H20 0.999(2) . no
C27 H21 0.970(2) . no
C28 H22 0.873(2) . no
C33 H23 0.942(2) . no
C34 H24 0.973(2) . no
C35 H25 0.951(2) . no
C36 H26 0.925(2) . no
C41 H27 0.909(2) . no
C42 H28 0.972(2) . no
C43 H29 0.992(2) . no
C44 H30 0.912(2) . no
C49 H31 0.919(2) . no
C50 H32 0.965(2) . no
C51 H33 0.936(2) . no
C52 H34 0.928(2) . no
C55 H35 0.965(2) . no
C56 H36 0.872(3) . no
