#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:54:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179995 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/89/7028915.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_7028915
loop_
_publ_author_name
'Musgrave, Rebecca A.'
'Turbervill, Robert S. P.'
'Irwin, Mark'
'Herchel, Radovan'
'Goicoechea, Jose M.'
_publ_section_title
;
 Iron(ii) complexes of ditopic carbanionic carbenes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4335
_journal_page_last               4344
_journal_paper_doi               10.1039/c3dt52638k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C19.54 H58.62 Fe3 O13.77 Si9.77, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C55.54 H130.62 Fe3 K2 N4 O25.77 Si9.77'
_chemical_formula_weight         1787.25
_chemical_name_systematic
; 
[K(2,2,2-crypt)]2[Fe3{O4[Si(Me)2]3}2{O3[Si(Me)2]2}2]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.789(2)
_cell_angle_beta                 95.550(2)
_cell_angle_gamma                102.524(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6110(2)
_cell_length_b                   13.5342(2)
_cell_length_c                   16.7124(3)
_cell_measurement_reflns_used    21411
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3955
_cell_measurement_theta_min      3.4515
_cell_volume                     2258.30(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare, 1993)'
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42915
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    6.475
_exptl_absorpt_correction_T_max  0.4642
_exptl_absorpt_correction_T_min  0.1923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             959
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+2.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                7053
_reflns_number_total             7970
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52638k.txt
_cod_data_source_block           p-1
_cod_database_code               7028915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00937(5) 0.18478(4) 0.14471(3) 0.03437(13) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.0000 0.02917(15) Uani 1 2 d S . .
O1 O 0.0292(4) 0.1820(2) 0.25683(15) 0.0709(9) Uani 1 1 d . A .
Si1 Si 0.05263(14) 0.25027(10) 0.34938(7) 0.0573(4) Uani 0.8853(19) 1 d P A 1
C1 C 0.0293(5) 0.1677(4) 0.4245(3) 0.0624(12) Uani 0.8853(19) 1 d P A 1
H1A H 0.0440 0.2126 0.4810 0.094 Uiso 0.8853(19) 1 calc PR A 1
H1B H 0.0915 0.1235 0.4201 0.094 Uiso 0.8853(19) 1 calc PR A 1
H1C H -0.0601 0.1235 0.4121 0.094 Uiso 0.8853(19) 1 calc PR A 1
C2 C 0.2233(8) 0.3323(5) 0.3764(4) 0.091(2) Uani 0.8853(19) 1 d P A 1
H2A H 0.2374 0.3741 0.4339 0.137 Uiso 0.8853(19) 1 calc PR A 1
H2B H 0.2379 0.3789 0.3391 0.137 Uiso 0.8853(19) 1 calc PR A 1
H2C H 0.2843 0.2872 0.3704 0.137 Uiso 0.8853(19) 1 calc PR A 1
O2 O -0.0494(8) 0.3229(6) 0.3681(3) 0.133(3) Uani 0.8853(19) 1 d PU A 1
Si2 Si -0.13236(11) 0.39255(8) 0.33062(6) 0.0408(3) Uani 0.8853(19) 1 d P A 1
C3 C -0.2918(7) 0.3069(6) 0.2821(5) 0.142(4) Uani 0.8853(19) 1 d P A 1
H3A H -0.3333 0.2750 0.3233 0.213 Uiso 0.8853(19) 1 calc PR A 1
H3B H -0.2807 0.2519 0.2361 0.213 Uiso 0.8853(19) 1 calc PR A 1
H3C H -0.3469 0.3477 0.2609 0.213 Uiso 0.8853(19) 1 calc PR A 1
C4 C -0.1553(4) 0.4960(3) 0.4167(2) 0.0466(9) Uani 0.8853(19) 1 d P A 1
H4A H -0.1991 0.4640 0.4570 0.070 Uiso 0.8853(19) 1 calc PR A 1
H4B H -0.2090 0.5374 0.3948 0.070 Uiso 0.8853(19) 1 calc PR A 1
H4C H -0.0700 0.5416 0.4440 0.070 Uiso 0.8853(19) 1 calc PR A 1
O3 O -0.0609(3) 0.4461(2) 0.26549(18) 0.0598(8) Uani 0.8853(19) 1 d P A 1
Si3 Si -0.03963(14) 0.42500(9) 0.16715(8) 0.0443(3) Uani 0.8853(19) 1 d P A 1
C5 C -0.1599(8) 0.4822(4) 0.1160(4) 0.096(2) Uani 0.8853(19) 1 d P A 1
H5A H -0.1457 0.5562 0.1444 0.144 Uiso 0.8853(19) 1 calc PR A 1
H5B H -0.2487 0.4447 0.1191 0.144 Uiso 0.8853(19) 1 calc PR A 1
H5C H -0.1487 0.4757 0.0577 0.144 Uiso 0.8853(19) 1 calc PR A 1
C6 C 0.1285(18) 0.5046(12) 0.1694(8) 0.090(3) Uani 0.8853(19) 1 d P A 1
H6A H 0.1350 0.5777 0.1972 0.135 Uiso 0.8853(19) 1 calc PR A 1
H6B H 0.1467 0.4998 0.1125 0.135 Uiso 0.8853(19) 1 calc PR A 1
H6C H 0.1920 0.4781 0.1998 0.135 Uiso 0.8853(19) 1 calc PR A 1
Si11 Si 0.0464(11) 0.2940(8) 0.3151(6) 0.0573(4) Uani 0.1147(19) 1 d PD A 2
C11 C -0.074(5) 0.321(6) 0.385(3) 0.0624(12) Uani 0.1147(19) 1 d PD A 2
H21A H -0.0398 0.3903 0.4230 0.094 Uiso 0.1147(19) 1 calc PR A 2
H21B H -0.0899 0.2679 0.4161 0.094 Uiso 0.1147(19) 1 calc PR A 2
H21C H -0.1559 0.3198 0.3513 0.094 Uiso 0.1147(19) 1 calc PR A 2
C12 C 0.191(7) 0.359(4) 0.396(4) 0.091(2) Uani 0.1147(19) 1 d P A 2
H12A H 0.1811 0.4264 0.4269 0.137 Uiso 0.1147(19) 1 calc PR A 2
H12B H 0.2702 0.3690 0.3703 0.137 Uiso 0.1147(19) 1 calc PR A 2
H12C H 0.1987 0.3143 0.4350 0.137 Uiso 0.1147(19) 1 calc PR A 2
O11 O 0.047(3) 0.3922(16) 0.2767(15) 0.063(7) Uani 0.1147(19) 1 d PU A 2
Si12 Si -0.0125(12) 0.4066(8) 0.1901(7) 0.0443(3) Uani 0.1147(19) 1 d PD A 2
C13 C -0.160(6) 0.459(3) 0.205(3) 0.096(2) Uani 0.1147(19) 1 d P A 2
H13A H -0.1360 0.5251 0.2473 0.144 Uiso 0.1147(19) 1 calc PR A 2
H13B H -0.2261 0.4084 0.2222 0.144 Uiso 0.1147(19) 1 calc PR A 2
H13C H -0.1962 0.4703 0.1522 0.144 Uiso 0.1147(19) 1 calc PR A 2
C14 C 0.116(16) 0.494(11) 0.153(8) 0.090(3) Uani 0.1147(19) 1 d PD A 2
H14A H 0.1476 0.5612 0.1944 0.135 Uiso 0.1147(19) 1 calc PR A 2
H14B H 0.0796 0.5067 0.1005 0.135 Uiso 0.1147(19) 1 calc PR A 2
H14C H 0.1890 0.4617 0.1430 0.135 Uiso 0.1147(19) 1 calc PR A 2
O4 O -0.0594(3) 0.30464(18) 0.12381(15) 0.0505(6) Uani 1 1 d . A .
Si4 Si -0.26103(8) -0.02263(7) 0.09340(5) 0.0403(2) Uani 1 1 d . . .
Si5 Si 0.24749(8) 0.20527(6) 0.04218(5) 0.0375(2) Uani 1 1 d . . .
C7 C -0.2428(4) -0.0646(4) 0.1919(2) 0.0712(13) Uani 1 1 d . A .
H7A H -0.3284 -0.1017 0.2009 0.107 Uiso 1 1 calc R . .
H7B H -0.2071 -0.0030 0.2384 0.107 Uiso 1 1 calc R . .
H7C H -0.1835 -0.1111 0.1884 0.107 Uiso 1 1 calc R . .
C8 C -0.3802(4) 0.0594(3) 0.0989(3) 0.0676(12) Uani 1 1 d . A .
H8A H -0.4638 0.0196 0.1084 0.101 Uiso 1 1 calc R . .
H8B H -0.3925 0.0799 0.0466 0.101 Uiso 1 1 calc R . .
H8C H -0.3472 0.1221 0.1447 0.101 Uiso 1 1 calc R . .
C9 C 0.3662(4) 0.2730(3) 0.1380(2) 0.0557(9) Uani 1 1 d . A .
H9A H 0.4454 0.3130 0.1234 0.084 Uiso 1 1 calc R . .
H9B H 0.3886 0.2211 0.1658 0.084 Uiso 1 1 calc R . .
H9C H 0.3272 0.3204 0.1753 0.084 Uiso 1 1 calc R . .
C10 C 0.2087(4) 0.3018(3) -0.0147(3) 0.0607(10) Uani 1 1 d . A .
H20A H 0.2897 0.3427 -0.0267 0.091 Uiso 1 1 calc R . .
H20B H 0.1654 0.3488 0.0196 0.091 Uiso 1 1 calc R . .
H20C H 0.1507 0.2647 -0.0669 0.091 Uiso 1 1 calc R . .
O5 O -0.1208(2) 0.03864(16) 0.07783(13) 0.0387(5) Uani 1 1 d . A .
O6 O 0.1143(2) 0.13773(16) 0.06212(13) 0.0392(5) Uani 1 1 d . A .
O7 O -0.3188(2) -0.12693(17) 0.01660(14) 0.0421(5) Uani 1 1 d . . .
K101 K 0.61587(6) 0.19106(5) 0.71776(4) 0.04032(17) Uani 1 1 d . . .
N101 N 0.7943(3) 0.0694(3) 0.7629(2) 0.0628(9) Uani 1 1 d . . .
N102 N 0.4294(3) 0.3103(2) 0.66331(19) 0.0496(7) Uani 1 1 d . . .
O101 O 0.8513(2) 0.2007(2) 0.64666(19) 0.0611(7) Uani 1 1 d . . .
O102 O 0.6961(3) 0.3371(2) 0.62501(16) 0.0555(6) Uani 1 1 d . . .
O103 O 0.5359(3) -0.0304(2) 0.67107(19) 0.0596(7) Uani 1 1 d . . .
O104 O 0.3881(2) 0.08281(19) 0.59709(16) 0.0523(6) Uani 1 1 d . . .
O105 O 0.7113(3) 0.2237(2) 0.88383(17) 0.0605(7) Uani 1 1 d . . .
O106 O 0.5064(3) 0.3105(2) 0.83887(16) 0.0550(6) Uani 1 1 d . . .
C101 C 0.8876(5) 0.0612(4) 0.7033(4) 0.0810(15) Uani 1 1 d . . .
H10Q H 0.8420 0.0107 0.6508 0.097 Uiso 1 1 calc R . .
H10R H 0.9582 0.0331 0.7258 0.097 Uiso 1 1 calc R . .
C102 C 0.9472(4) 0.1625(5) 0.6848(4) 0.0825(15) Uani 1 1 d . . .
H10K H 0.9918 0.2141 0.7370 0.099 Uiso 1 1 calc R . .
H10L H 1.0132 0.1524 0.6478 0.099 Uiso 1 1 calc R . .
C103 C 0.9034(4) 0.2975(3) 0.6314(3) 0.0621(11) Uani 1 1 d . . .
H10M H 0.9782 0.2931 0.6009 0.075 Uiso 1 1 calc R . .
H10N H 0.9356 0.3507 0.6848 0.075 Uiso 1 1 calc R . .
C104 C 0.8022(4) 0.3291(3) 0.5819(3) 0.0624(11) Uani 1 1 d . . .
H10C H 0.8403 0.3972 0.5706 0.075 Uiso 1 1 calc R . .
H10D H 0.7715 0.2767 0.5280 0.075 Uiso 1 1 calc R . .
C105 C 0.6007(4) 0.3751(3) 0.5833(3) 0.0616(10) Uani 1 1 d . . .
H10I H 0.5557 0.3217 0.5321 0.074 Uiso 1 1 calc R . .
H10J H 0.6439 0.4388 0.5673 0.074 Uiso 1 1 calc R . .
C106 C 0.5030(4) 0.3999(3) 0.6386(3) 0.0638(11) Uani 1 1 d . . .
H10A H 0.5492 0.4538 0.6893 0.077 Uiso 1 1 calc R . .
H10B H 0.4408 0.4301 0.6096 0.077 Uiso 1 1 calc R . .
C107 C 0.7191(5) -0.0349(4) 0.7630(4) 0.0761(14) Uani 1 1 d . . .
H10G H 0.6693 -0.0287 0.8103 0.091 Uiso 1 1 calc R . .
H10H H 0.7806 -0.0784 0.7719 0.091 Uiso 1 1 calc R . .
C108 C 0.6274(5) -0.0885(4) 0.6859(4) 0.0789(14) Uani 1 1 d . . .
H10O H 0.6767 -0.0983 0.6386 0.095 Uiso 1 1 calc R . .
H10P H 0.5806 -0.1584 0.6902 0.095 Uiso 1 1 calc R . .
C109 C 0.4544(5) -0.0743(3) 0.5946(3) 0.0668(11) Uani 1 1 d . . .
H10E H 0.4213 -0.1504 0.5877 0.080 Uiso 1 1 calc R . .
H10F H 0.5049 -0.0640 0.5490 0.080 Uiso 1 1 calc R . .
C110 C 0.3436(4) -0.0253(3) 0.5901(3) 0.0591(10) Uani 1 1 d . . .
H11A H 0.2853 -0.0587 0.5365 0.071 Uiso 1 1 calc R . .
H11B H 0.2928 -0.0363 0.6354 0.071 Uiso 1 1 calc R . .
C111 C 0.2843(4) 0.1324(3) 0.5998(3) 0.0548(9) Uani 1 1 d . . .
H11G H 0.2488 0.1319 0.6524 0.066 Uiso 1 1 calc R . .
H11H H 0.2134 0.0939 0.5532 0.066 Uiso 1 1 calc R . .
C112 C 0.3310(4) 0.2428(3) 0.5939(3) 0.0630(11) Uani 1 1 d . . .
H11K H 0.3682 0.2419 0.5417 0.076 Uiso 1 1 calc R . .
H11L H 0.2549 0.2738 0.5904 0.076 Uiso 1 1 calc R . .
C113 C 0.8659(5) 0.1246(4) 0.8451(3) 0.0776(14) Uani 1 1 d . . .
H11Q H 0.9278 0.1885 0.8404 0.093 Uiso 1 1 calc R . .
H11R H 0.9180 0.0796 0.8645 0.093 Uiso 1 1 calc R . .
C114 C 0.7830(5) 0.1551(4) 0.9092(3) 0.0708(12) Uani 1 1 d . . .
H11O H 0.7219 0.0920 0.9159 0.085 Uiso 1 1 calc R . .
H11P H 0.8390 0.1907 0.9632 0.085 Uiso 1 1 calc R . .
C115 C 0.6314(4) 0.2563(4) 0.9403(3) 0.0623(10) Uani 1 1 d . . .
H11I H 0.6818 0.2799 0.9970 0.075 Uiso 1 1 calc R . .
H11J H 0.5575 0.1968 0.9392 0.075 Uiso 1 1 calc R . .
C116 C 0.5808(4) 0.3421(3) 0.9203(2) 0.0580(10) Uani 1 1 d . . .
H11M H 0.5251 0.3644 0.9615 0.070 Uiso 1 1 calc R . .
H11N H 0.6547 0.4025 0.9236 0.070 Uiso 1 1 calc R . .
C117 C 0.4548(4) 0.3887(3) 0.8171(3) 0.0596(10) Uani 1 1 d . . .
H11C H 0.5266 0.4467 0.8126 0.072 Uiso 1 1 calc R . .
H11D H 0.4059 0.4166 0.8607 0.072 Uiso 1 1 calc R . .
C118 C 0.3647(4) 0.3457(4) 0.7351(3) 0.0630(11) Uani 1 1 d . . .
H11E H 0.2954 0.2861 0.7399 0.076 Uiso 1 1 calc R . .
H11F H 0.3218 0.4005 0.7240 0.076 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O1 Fe1 O4 117.23(11) . .
O1 Fe1 O5 108.88(12) . .
O4 Fe1 O5 117.93(10) . .
O1 Fe1 O6 118.64(12) . .
O4 Fe1 O6 110.05(10) . .
O5 Fe1 O6 78.39(8) . .
O1 Fe1 Si11 31.3(2) . .
O4 Fe1 Si11 86.7(2) . .
O5 Fe1 Si11 135.0(3) . .
O6 Fe1 Si11 130.7(2) . .
O5 Fe2 O5 180.00(11) . 2
O5 Fe2 O6 83.12(8) . .
O5 Fe2 O6 96.88(8) 2 .
O5 Fe2 O6 96.88(8) . 2
O5 Fe2 O6 83.12(8) 2 2
O6 Fe2 O6 180.00(17) . 2
Si11 O1 Fe1 110.1(4) . .
Si1 O1 Fe1 143.76(18) . .
O1 Si1 O2 113.9(3) . .
O1 Si1 C1 111.8(2) . .
O2 Si1 C1 103.5(3) . .
O1 Si1 C2 109.8(2) . .
O2 Si1 C2 110.1(4) . .
C1 Si1 C2 107.4(3) . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si2 O2 Si1 144.8(3) . .
O3 Si2 O2 112.0(3) . .
O3 Si2 C3 111.1(3) . .
O2 Si2 C3 107.2(5) . .
O3 Si2 C4 108.80(17) . .
O2 Si2 C4 108.7(2) . .
C3 Si2 C4 108.8(3) . .
Si2 C3 H3A 109.5 . .
Si2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si2 C4 H4A 109.5 . .
Si2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 O3 Si3 142.85(19) . .
O4 Si3 O3 112.87(15) . .
O4 Si3 C5 111.4(2) . .
O3 Si3 C5 105.5(3) . .
O4 Si3 C6 113.2(6) . .
O3 Si3 C6 104.4(4) . .
C5 Si3 C6 108.9(8) . .
Si3 C5 H5A 109.5 . .
Si3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si3 C6 H6A 109.5 . .
Si3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O1 Si11 O11 120.5(10) . .
O1 Si11 C11 121(2) . .
O11 Si11 C11 95(2) . .
O1 Si11 C12 122.6(19) . .
O11 Si11 C12 96(2) . .
C11 Si11 C12 95(3) . .
O11 Si11 Fe1 82.1(9) . .
C11 Si11 Fe1 127(2) . .
C12 Si11 Fe1 138.7(18) . .
Si11 C11 H21A 109.5 . .
Si11 C11 H21B 109.5 . .
H21A C11 H21B 109.5 . .
Si11 C11 H21C 109.5 . .
H21A C11 H21C 109.5 . .
H21B C11 H21C 109.5 . .
Si11 C12 H12A 109.5 . .
Si11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si12 O11 Si11 134.5(15) . .
O4 Si12 O11 113.2(10) . .
O4 Si12 C14 108(4) . .
O11 Si12 C14 109(6) . .
O4 Si12 C13 105.7(16) . .
O11 Si12 C13 108.5(18) . .
C14 Si12 C13 113(7) . .
Si12 C13 H13A 109.5 . .
Si12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si12 C14 H14A 109.5 . .
Si12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si12 O4 Fe1 118.0(5) . .
Si3 O4 Fe1 139.60(16) . .
O5 Si4 O7 108.97(11) . .
O5 Si4 C8 111.89(17) . .
O7 Si4 C8 108.38(16) . .
O5 Si4 C7 110.05(16) . .
O7 Si4 C7 108.55(18) . .
C8 Si4 C7 108.9(2) . .
O6 Si5 O7 109.44(12) . 2
O6 Si5 C9 111.89(15) . .
O7 Si5 C9 106.68(16) 2 .
O6 Si5 C10 109.69(16) . .
O7 Si5 C10 108.64(17) 2 .
C9 Si5 C10 110.4(2) . .
Si4 C7 H7A 109.5 . .
Si4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si4 C8 H8A 109.5 . .
Si4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si5 C9 H9A 109.5 . .
Si5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si5 C10 H20A 109.5 . .
Si5 C10 H20B 109.5 . .
H20A C10 H20B 109.5 . .
Si5 C10 H20C 109.5 . .
H20A C10 H20C 109.5 . .
H20B C10 H20C 109.5 . .
Si4 O5 Fe2 132.98(12) . .
Si4 O5 Fe1 127.41(12) . .
Fe2 O5 Fe1 99.50(9) . .
Si5 O6 Fe2 130.53(13) . .
Si5 O6 Fe1 129.19(12) . .
Fe2 O6 Fe1 98.97(9) . .
Si4 O7 Si5 132.35(14) . 2
O105 K101 O106 60.40(8) . .
O105 K101 O102 122.88(9) . .
O106 K101 O102 100.23(8) . .
O105 K101 O103 100.17(9) . .
O106 K101 O103 121.81(8) . .
O102 K101 O103 131.33(9) . .
O105 K101 O101 100.92(9) . .
O106 K101 O101 140.54(8) . .
O102 K101 O101 58.79(8) . .
O103 K101 O101 94.30(8) . .
O105 K101 O104 141.18(8) . .
O106 K101 O104 100.99(8) . .
O102 K101 O104 92.40(8) . .
O103 K101 O104 58.72(8) . .
O101 K101 O104 112.07(8) . .
O105 K101 N101 61.71(10) . .
O106 K101 N101 121.17(10) . .
O102 K101 N101 119.12(9) . .
O103 K101 N101 60.35(10) . .
O101 K101 N101 60.97(9) . .
O104 K101 N101 117.68(10) . .
O105 K101 N102 120.87(9) . .
O106 K101 N102 61.28(8) . .
O102 K101 N102 60.26(8) . .
O103 K101 N102 117.88(9) . .
O101 K101 N102 117.96(9) . .
O104 K101 N102 60.18(8) . .
N101 K101 N102 177.38(10) . .
C113 N101 C107 110.9(4) . .
C113 N101 C101 109.1(4) . .
C107 N101 C101 110.0(4) . .
C113 N101 K101 107.5(3) . .
C107 N101 K101 109.2(2) . .
C101 N101 K101 110.1(3) . .
C106 N102 C112 110.3(3) . .
C106 N102 C118 110.2(3) . .
C112 N102 C118 109.7(3) . .
C106 N102 K101 108.9(2) . .
C112 N102 K101 110.4(2) . .
C118 N102 K101 107.3(2) . .
C103 O101 C102 111.9(3) . .
C103 O101 K101 113.7(2) . .
C102 O101 K101 116.4(3) . .
C104 O102 C105 112.8(3) . .
C104 O102 K101 118.8(2) . .
C105 O102 K101 119.3(2) . .
C109 O103 C108 112.6(4) . .
C109 O103 K101 115.6(2) . .
C108 O103 K101 119.1(3) . .
C111 O104 C110 111.5(3) . .
C111 O104 K101 114.8(2) . .
C110 O104 K101 116.2(2) . .
C115 O105 C114 113.1(3) . .
C115 O105 K101 116.4(2) . .
C114 O105 K101 119.6(3) . .
C117 O106 C116 113.5(3) . .
C117 O106 K101 117.3(2) . .
C116 O106 K101 114.7(2) . .
N101 C101 C102 113.7(4) . .
N101 C101 H10Q 108.8 . .
C102 C101 H10Q 108.8 . .
N101 C101 H10R 108.8 . .
C102 C101 H10R 108.8 . .
H10Q C101 H10R 107.7 . .
O101 C102 C101 110.5(4) . .
O101 C102 H10K 109.5 . .
C101 C102 H10K 109.5 . .
O101 C102 H10L 109.5 . .
C101 C102 H10L 109.5 . .
H10K C102 H10L 108.1 . .
O101 C103 C104 110.1(3) . .
O101 C103 H10M 109.6 . .
C104 C103 H10M 109.6 . .
O101 C103 H10N 109.6 . .
C104 C103 H10N 109.6 . .
H10M C103 H10N 108.2 . .
O102 C104 C103 110.3(3) . .
O102 C104 H10C 109.6 . .
C103 C104 H10C 109.6 . .
O102 C104 H10D 109.6 . .
C103 C104 H10D 109.6 . .
H10C C104 H10D 108.1 . .
O102 C105 C106 110.2(3) . .
O102 C105 H10I 109.6 . .
C106 C105 H10I 109.6 . .
O102 C105 H10J 109.6 . .
C106 C105 H10J 109.6 . .
H10I C105 H10J 108.1 . .
N102 C106 C105 114.2(3) . .
N102 C106 H10A 108.7 . .
C105 C106 H10A 108.7 . .
N102 C106 H10B 108.7 . .
C105 C106 H10B 108.7 . .
H10A C106 H10B 107.6 . .
N101 C107 C108 113.9(4) . .
N101 C107 H10G 108.8 . .
C108 C107 H10G 108.8 . .
N101 C107 H10H 108.8 . .
C108 C107 H10H 108.8 . .
H10G C107 H10H 107.7 . .
O103 C108 C107 111.0(4) . .
O103 C108 H10O 109.4 . .
C107 C108 H10O 109.4 . .
O103 C108 H10P 109.4 . .
C107 C108 H10P 109.4 . .
H10O C108 H10P 108.0 . .
O103 C109 C110 110.4(3) . .
O103 C109 H10E 109.6 . .
C110 C109 H10E 109.6 . .
O103 C109 H10F 109.6 . .
C110 C109 H10F 109.6 . .
H10E C109 H10F 108.1 . .
O104 C110 C109 110.8(3) . .
O104 C110 H11A 109.5 . .
C109 C110 H11A 109.5 . .
O104 C110 H11B 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 108.1 . .
O104 C111 C112 110.1(3) . .
O104 C111 H11G 109.6 . .
C112 C111 H11G 109.6 . .
O104 C111 H11H 109.6 . .
C112 C111 H11H 109.6 . .
H11G C111 H11H 108.2 . .
N102 C112 C111 114.8(3) . .
N102 C112 H11K 108.6 . .
C111 C112 H11K 108.6 . .
N102 C112 H11L 108.6 . .
C111 C112 H11L 108.6 . .
H11K C112 H11L 107.5 . .
N101 C113 C114 115.1(4) . .
N101 C113 H11Q 108.5 . .
C114 C113 H11Q 108.5 . .
N101 C113 H11R 108.5 . .
C114 C113 H11R 108.5 . .
H11Q C113 H11R 107.5 . .
O105 C114 C113 109.3(3) . .
O105 C114 H11O 109.8 . .
C113 C114 H11O 109.8 . .
O105 C114 H11P 109.8 . .
C113 C114 H11P 109.8 . .
H11O C114 H11P 108.3 . .
O105 C115 C116 110.9(3) . .
O105 C115 H11I 109.5 . .
C116 C115 H11I 109.5 . .
O105 C115 H11J 109.5 . .
C116 C115 H11J 109.5 . .
H11I C115 H11J 108.1 . .
O106 C116 C115 111.1(3) . .
O106 C116 H11M 109.4 . .
C115 C116 H11M 109.4 . .
O106 C116 H11N 109.4 . .
C115 C116 H11N 109.4 . .
H11M C116 H11N 108.0 . .
O106 C117 C118 110.2(3) . .
O106 C117 H11C 109.6 . .
C118 C117 H11C 109.6 . .
O106 C117 H11D 109.6 . .
C118 C117 H11D 109.6 . .
H11C C117 H11D 108.1 . .
N102 C118 C117 114.7(3) . .
N102 C118 H11E 108.6 . .
C117 C118 H11E 108.6 . .
N102 C118 H11F 108.6 . .
C117 C118 H11F 108.6 . .
H11E C118 H11F 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.889(3) .
Fe1 O4 1.904(2) .
Fe1 O5 2.076(2) .
Fe1 O6 2.087(2) .
Fe1 Si11 2.842(9) .
Fe2 O5 1.980(2) .
Fe2 O5 1.980(2) 2
Fe2 O6 1.985(2) .
Fe2 O6 1.985(2) 2
O1 Si11 1.572(9) .
O1 Si1 1.581(3) .
Si1 O2 1.621(5) .
Si1 C1 1.857(5) .
Si1 C2 1.861(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O2 Si2 1.603(6) .
Si2 O3 1.599(3) .
Si2 C3 1.825(6) .
Si2 C4 1.847(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O3 Si3 1.651(3) .
Si3 O4 1.588(2) .
Si3 C5 1.862(6) .
Si3 C6 1.865(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Si11 O11 1.60(3) .
Si11 C11 1.848(10) .
Si11 C12 1.86(7) .
C11 H21A 0.9800 .
C11 H21B 0.9800 .
C11 H21C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O11 Si12 1.59(3) .
Si12 O4 1.516(11) .
Si12 C14 1.86(2) .
Si12 C13 1.87(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
Si4 O5 1.614(2) .
Si4 O7 1.639(2) .
Si4 C8 1.850(4) .
Si4 C7 1.863(4) .
Si5 O6 1.616(2) .
Si5 O7 1.641(2) 2
Si5 C9 1.857(4) .
Si5 C10 1.868(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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 H20A 0.9800 .
C10 H20B 0.9800 .
C10 H20C 0.9800 .
O7 Si5 1.641(2) 2
K101 O105 2.765(3) .
K101 O106 2.807(3) .
K101 O102 2.814(3) .
K101 O103 2.837(3) .
K101 O101 2.859(3) .
K101 O104 2.876(3) .
K101 N101 2.914(3) .
K101 N102 3.005(3) .
N101 C113 1.456(6) .
N101 C107 1.464(6) .
N101 C101 1.474(6) .
N102 C106 1.457(5) .
N102 C112 1.468(5) .
N102 C118 1.479(5) .
O101 C103 1.396(5) .
O101 C102 1.398(5) .
O102 C104 1.404(5) .
O102 C105 1.422(5) .
O103 C109 1.401(5) .
O103 C108 1.411(5) .
O104 C111 1.408(5) .
O104 C110 1.411(5) .
O105 C115 1.392(5) .
O105 C114 1.427(5) .
O106 C117 1.391(5) .
O106 C116 1.431(5) .
C101 C102 1.492(7) .
C101 H10Q 0.9900 .
C101 H10R 0.9900 .
C102 H10K 0.9900 .
C102 H10L 0.9900 .
C103 C104 1.485(6) .
C103 H10M 0.9900 .
C103 H10N 0.9900 .
C104 H10C 0.9900 .
C104 H10D 0.9900 .
C105 C106 1.497(6) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10A 0.9900 .
C106 H10B 0.9900 .
C107 C108 1.474(7) .
C107 H10G 0.9900 .
C107 H10H 0.9900 .
C108 H10O 0.9900 .
C108 H10P 0.9900 .
C109 C110 1.473(6) .
C109 H10E 0.9900 .
C109 H10F 0.9900 .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.497(6) .
C111 H11G 0.9900 .
C111 H11H 0.9900 .
C112 H11K 0.9900 .
C112 H11L 0.9900 .
C113 C114 1.495(7) .
C113 H11Q 0.9900 .
C113 H11R 0.9900 .
C114 H11O 0.9900 .
C114 H11P 0.9900 .
C115 C116 1.468(6) .
C115 H11I 0.9900 .
C115 H11J 0.9900 .
C116 H11M 0.9900 .
C116 H11N 0.9900 .
C117 C118 1.511(6) .
C117 H11C 0.9900 .
C117 H11D 0.9900 .
C118 H11E 0.9900 .
C118 H11F 0.9900 .
