#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:01:55 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129039.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_7129039
loop_
_publ_author_name
'Schneider, Christian'
'Groß, Sophie J'
'Demeshko, Serhiy'
'Bontemps, Sébastien'
'Meyer, Franc'
'Werncke, C. Gunnar'
_publ_section_title
;
 Synthesis and characterisation of a very low-coordinate diferrous
 [2Fe-2S]⁰ unit.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10751
_journal_page_last               10754
_journal_paper_doi               10.1039/d1cc04196g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H80 Fe2 K2 N2 O12 S2 Si4'
_chemical_formula_sum            'C36 H80 Fe2 K2 N2 O12 S2 Si4'
_chemical_formula_weight         1099.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-07-20
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4769(8)
_cell_length_b                   10.6369(6)
_cell_length_c                   20.1652(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.17
_cell_volume                     3086.4(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.180
_diffrn_reflns_theta_min         2.032
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1212 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8954. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+2.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5766
_reflns_number_total             6845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04196g2.cif
_cod_data_source_block           FeII_2_S2_1
_cod_depositor_comments
'Adding full bibliography for 7129039--7129041.cif.'
_cod_database_code               7129039
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00O), C00P(H00Z)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00D,H00E), C00G(H00I,H00J), C00H(H00K,H00L), C00I(H00M,H00N), C00L(H00S,
 H00T), C00M(H00U,H00V), C00N(H00W,H00X), C00O(H00Y,H), C00R(H0AA,HC),
 C00S(H1AA,HD)
2.c Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C), C00F(H00F,H00G,H00H), C00K(H00P,H00Q,H00R), C00Q(H00,HA,
 HB), C00T(H2AA,HE,HF), C00U(H3AA,HG,HH)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42927(2) 0.49913(2) 0.53647(2) 0.01351(7) Uani 1 1 d . . . . .
K1 K 0.36869(3) 0.26736(4) 0.35931(2) 0.01802(10) Uani 1 1 d . . . . .
S1 S 0.49331(3) 0.33124(4) 0.49263(2) 0.01701(10) Uani 1 1 d . . . . .
Si1 Si 0.33846(4) 0.40740(5) 0.66222(3) 0.01653(11) Uani 1 1 d . . . . .
Si2 Si 0.22911(4) 0.58219(5) 0.56576(3) 0.01903(12) Uani 1 1 d . . . . .
O006 O 0.41382(10) 0.02481(12) 0.40497(7) 0.0220(3) Uani 1 1 d . . . . .
O007 O 0.43245(9) 0.33373(13) 0.23687(6) 0.0210(3) Uani 1 1 d . . . . .
O008 O 0.24648(10) 0.12054(13) 0.43962(7) 0.0217(3) Uani 1 1 d . . . . .
O009 O 0.25516(10) 0.41383(13) 0.25597(7) 0.0212(3) Uani 1 1 d . . . . .
O00A O 0.18961(9) 0.34699(13) 0.37496(7) 0.0214(3) Uani 1 1 d . . . . .
O00B O 0.49805(9) 0.10882(13) 0.29590(7) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.32532(11) 0.49565(14) 0.59136(8) 0.0167(3) Uani 1 1 d . . . . .
C00D C 0.27888(16) 0.25116(19) 0.65197(10) 0.0251(4) Uani 1 1 d . . . . .
H00A H 0.212384 0.263969 0.638684 0.038 Uiso 1 1 calc GR . . . .
H00B H 0.287389 0.205280 0.694350 0.038 Uiso 1 1 calc GR . . . .
H00C H 0.305695 0.202487 0.617528 0.038 Uiso 1 1 calc GR . . . .
C00E C 0.47519(15) -0.0532(2) 0.37326(11) 0.0270(5) Uani 1 1 d . . . . .
H00D H 0.440412 -0.101276 0.336575 0.032 Uiso 1 1 calc R . . . .
H00E H 0.506598 -0.113539 0.405675 0.032 Uiso 1 1 calc R . . . .
C00F C 0.29094(16) 0.4869(2) 0.73486(10) 0.0260(5) Uani 1 1 d . . . . .
H00F H 0.323449 0.566736 0.744426 0.039 Uiso 1 1 calc GR . . . .
H00G H 0.300291 0.432311 0.774180 0.039 Uiso 1 1 calc GR . . . .
H00H H 0.224380 0.502885 0.723718 0.039 Uiso 1 1 calc GR . . . .
C00G C 0.31011(15) 0.0527(2) 0.48573(10) 0.0241(4) Uani 1 1 d . . . . .
H00I H 0.276054 0.010133 0.519305 0.029 Uiso 1 1 calc R . . . .
H00J H 0.355625 0.111352 0.509313 0.029 Uiso 1 1 calc R . . . .
C00H C 0.35946(15) -0.04245(19) 0.44771(10) 0.0236(4) Uani 1 1 d . . . . .
H00K H 0.399839 -0.096044 0.478837 0.028 Uiso 1 1 calc R . . . .
H00L H 0.313925 -0.096950 0.421135 0.028 Uiso 1 1 calc R . . . .
C00I C 0.50411(14) 0.2626(2) 0.21207(10) 0.0249(4) Uani 1 1 d . . . . .
H00M H 0.545524 0.318624 0.189581 0.030 Uiso 1 1 calc R . . . .
H00N H 0.476978 0.199826 0.179273 0.030 Uiso 1 1 calc R . . . .
C00J C 0.20145(15) 0.2188(2) 0.47126(10) 0.0245(4) Uani 1 1 d . . . . .
H00O H 0.209281 0.238384 0.520055 0.029 Uiso 1 1 calc R . . . .
C00K C 0.46347(15) 0.3759(2) 0.69083(11) 0.0267(5) Uani 1 1 d . . . . .
H00P H 0.492664 0.334905 0.654925 0.040 Uiso 1 1 calc GR . . . .
H00Q H 0.468029 0.320856 0.730017 0.040 Uiso 1 1 calc GR . . . .
H00R H 0.495282 0.455487 0.702556 0.040 Uiso 1 1 calc GR . . . .
C00L C 0.31114(15) 0.4829(2) 0.21547(10) 0.0251(4) Uani 1 1 d . . . . .
H00S H 0.348714 0.545669 0.242861 0.030 Uiso 1 1 calc R . . . .
H00T H 0.271349 0.528103 0.180139 0.030 Uiso 1 1 calc R . . . .
C00M C 0.19608(15) 0.4947(2) 0.28810(11) 0.0263(5) Uani 1 1 d . . . . .
H00U H 0.158742 0.547245 0.254604 0.032 Uiso 1 1 calc R . . . .
H00V H 0.233707 0.551105 0.319450 0.032 Uiso 1 1 calc R . . . .
C00N C 0.13332(14) 0.4158(2) 0.32524(11) 0.0278(5) Uani 1 1 d . . . . .
H00W H 0.089190 0.469973 0.346296 0.033 Uiso 1 1 calc R . . . .
H00X H 0.097214 0.357296 0.294211 0.033 Uiso 1 1 calc R . . . .
C00O C 0.37354(15) 0.3931(2) 0.18474(10) 0.0274(5) Uani 1 1 d . . . . .
H00Y H 0.335991 0.329086 0.158250 0.033 Uiso 1 1 calc R . . . .
H H 0.411509 0.438709 0.154616 0.033 Uiso 1 1 calc R . . . .
C00P C 0.55802(14) 0.1977(2) 0.26976(11) 0.0285(5) Uani 1 1 d . . . . .
H00Z H 0.625143 0.211383 0.285685 0.034 Uiso 1 1 calc R . . . .
C00Q C 0.22256(15) 0.6204(2) 0.47493(10) 0.0266(5) Uani 1 1 d . . . . .
H00 H 0.276072 0.672246 0.466657 0.040 Uiso 1 1 calc GR . . . .
HA H 0.165037 0.666674 0.461350 0.040 Uiso 1 1 calc GR . . . .
HB H 0.223121 0.542380 0.449143 0.040 Uiso 1 1 calc GR . . . .
C00R C 0.13596(14) 0.2835(2) 0.41906(10) 0.0248(4) Uani 1 1 d . . . . .
H0AA H 0.094947 0.220958 0.394244 0.030 Uiso 1 1 calc R . . . .
HC H 0.096613 0.344195 0.440375 0.030 Uiso 1 1 calc R . . . .
C00S C 0.54509(16) 0.0309(2) 0.34639(12) 0.0338(5) Uani 1 1 d . . . . .
H1AA H 0.576252 0.083525 0.382681 0.041 Uiso 1 1 calc R . . . .
HD H 0.592939 -0.020179 0.327383 0.041 Uiso 1 1 calc R . . . .
C00T C 0.11686(14) 0.4995(2) 0.57885(12) 0.0317(5) Uani 1 1 d . . . . .
H2AA H 0.117021 0.414837 0.559749 0.048 Uiso 1 1 calc GR . . . .
HE H 0.064237 0.547242 0.556855 0.048 Uiso 1 1 calc GR . . . .
HF H 0.111176 0.493731 0.626734 0.048 Uiso 1 1 calc GR . . . .
C00U C 0.22485(18) 0.7356(2) 0.61167(12) 0.0382(6) Uani 1 1 d . . . . .
H3AA H 0.233094 0.719877 0.659848 0.057 Uiso 1 1 calc GR . . . .
HG H 0.164580 0.776048 0.599401 0.057 Uiso 1 1 calc GR . . . .
HH H 0.274641 0.790728 0.599701 0.057 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 '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'
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
S1 Fe1 S1 107.384(18) 3_666 . ?
N1 Fe1 S1 125.72(5) . . ?
N1 Fe1 S1 126.89(5) . 3_666 ?
S1 K1 C00J 81.61(4) . . ?
S1 K1 C00P 94.48(4) . . ?
O006 K1 S1 79.99(3) . . ?
O006 K1 O007 115.65(4) . . ?
O006 K1 O008 57.74(4) . . ?
O006 K1 O009 144.30(4) . . ?
O006 K1 O00B 58.15(4) . . ?
O006 K1 C00J 78.79(5) . . ?
O006 K1 C00P 78.92(5) . . ?
O007 K1 S1 118.86(3) . . ?
O007 K1 O008 151.78(4) . . ?
O007 K1 O009 57.32(4) . . ?
O007 K1 O00B 58.21(4) . . ?
O007 K1 C00J 155.73(5) . . ?
O007 K1 C00P 41.90(4) . . ?
O008 K1 S1 88.15(3) . . ?
O008 K1 C00J 23.30(4) . . ?
O008 K1 C00P 135.44(5) . . ?
O009 K1 S1 135.42(3) . . ?
O009 K1 O008 110.09(4) . . ?
O009 K1 C00J 99.27(4) . . ?
O009 K1 C00P 98.81(5) . . ?
O00A K1 S1 106.98(3) . . ?
O00A K1 O006 115.57(4) . . ?
O00A K1 O007 114.99(4) . . ?
O00A K1 O008 58.61(4) . . ?
O00A K1 O009 57.67(4) . . ?
O00A K1 O00B 151.39(4) . . ?
O00A K1 C00J 42.00(4) . . ?
O00A K1 C00P 155.60(5) . . ?
O00B K1 S1 99.44(3) . . ?
O00B K1 O008 112.61(4) . . ?
O00B K1 O009 109.26(4) . . ?
O00B K1 C00J 135.64(5) . . ?
O00B K1 C00P 23.19(5) . . ?
C00P K1 C00J 157.71(5) . . ?
Fe1 S1 Fe1 72.617(18) 3_666 . ?
Fe1 S1 K1 106.654(19) . . ?
Fe1 S1 K1 101.953(19) 3_666 . ?
N1 Si1 C00D 112.89(9) . . ?
N1 Si1 C00F 112.83(9) . . ?
N1 Si1 C00K 111.91(9) . . ?
C00D Si1 C00F 106.29(10) . . ?
C00K Si1 C00D 107.08(10) . . ?
C00K Si1 C00F 105.31(10) . . ?
N1 Si2 C00Q 111.53(9) . . ?
N1 Si2 C00T 113.16(9) . . ?
N1 Si2 C00U 112.95(9) . . ?
C00Q Si2 C00T 106.62(10) . . ?
C00Q Si2 C00U 107.04(11) . . ?
C00U Si2 C00T 105.03(12) . . ?
C00E O006 K1 121.84(12) . . ?
C00E O006 C00H 113.23(15) . . ?
C00H O006 K1 122.65(11) . . ?
C00I O007 K1 119.84(11) . . ?
C00I O007 C00O 112.16(15) . . ?
C00O O007 K1 121.99(11) . . ?
C00G O008 K1 103.89(11) . . ?
C00J O008 K1 100.87(11) . . ?
C00J O008 C00G 111.94(15) . . ?
C00L O009 K1 111.79(11) . . ?
C00L O009 C00M 111.09(15) . . ?
C00M O009 K1 108.32(11) . . ?
C00N O00A K1 123.10(11) . . ?
C00R O00A K1 120.62(11) . . ?
C00R O00A C00N 112.14(15) . . ?
C00P O00B K1 103.01(11) . . ?
C00P O00B C00S 112.80(16) . . ?
C00S O00B K1 107.58(12) . . ?
Si1 N1 Fe1 117.48(8) . . ?
Si2 N1 Fe1 118.11(9) . . ?
Si2 N1 Si1 124.41(9) . . ?
Si1 C00D H00A 109.5 . . ?
Si1 C00D H00B 109.5 . . ?
Si1 C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
O006 C00E H00D 110.3 . . ?
O006 C00E H00E 110.3 . . ?
O006 C00E C00S 107.17(18) . . ?
H00D C00E H00E 108.5 . . ?
C00S C00E H00D 110.3 . . ?
C00S C00E H00E 110.3 . . ?
Si1 C00F H00F 109.5 . . ?
Si1 C00F H00G 109.5 . . ?
Si1 C00F H00H 109.5 . . ?
H00F C00F H00G 109.5 . . ?
H00F C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
O008 C00G H00I 110.0 . . ?
O008 C00G H00J 110.0 . . ?
O008 C00G C00H 108.50(16) . . ?
H00I C00G H00J 108.4 . . ?
C00H C00G H00I 110.0 . . ?
C00H C00G H00J 110.0 . . ?
O006 C00H C00G 107.27(16) . . ?
O006 C00H H00K 110.3 . . ?
O006 C00H H00L 110.3 . . ?
C00G C00H H00K 110.3 . . ?
C00G C00H H00L 110.3 . . ?
H00K C00H H00L 108.5 . . ?
O007 C00I H00M 110.1 . . ?
O007 C00I H00N 110.1 . . ?
O007 C00I C00P 108.11(16) . . ?
H00M C00I H00N 108.4 . . ?
C00P C00I H00M 110.1 . . ?
C00P C00I H00N 110.1 . . ?
K1 C00J H00O 126.0 . . ?
O008 C00J K1 55.83(9) . . ?
O008 C00J H00O 126.0 . . ?
O008 C00J C00R 107.91(16) . . ?
C00R C00J K1 84.78(11) . . ?
C00R C00J H00O 126.0 . . ?
Si1 C00K H00P 109.5 . . ?
Si1 C00K H00Q 109.5 . . ?
Si1 C00K H00R 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
O009 C00L H00S 110.0 . . ?
O009 C00L H00T 110.0 . . ?
O009 C00L C00O 108.47(17) . . ?
H00S C00L H00T 108.4 . . ?
C00O C00L H00S 110.0 . . ?
C00O C00L H00T 110.0 . . ?
O009 C00M H00U 110.0 . . ?
O009 C00M H00V 110.0 . . ?
O009 C00M C00N 108.52(17) . . ?
H00U C00M H00V 108.4 . . ?
C00N C00M H00U 110.0 . . ?
C00N C00M H00V 110.0 . . ?
O00A C00N C00M 107.99(16) . . ?
O00A C00N H00W 110.1 . . ?
O00A C00N H00X 110.1 . . ?
C00M C00N H00W 110.1 . . ?
C00M C00N H00X 110.1 . . ?
H00W C00N H00X 108.4 . . ?
O007 C00O C00L 108.47(16) . . ?
O007 C00O H00Y 110.0 . . ?
O007 C00O H 110.0 . . ?
C00L C00O H00Y 110.0 . . ?
C00L C00O H 110.0 . . ?
H00Y C00O H 108.4 . . ?
K1 C00P H00Z 126.0 . . ?
O00B C00P K1 53.80(9) . . ?
O00B C00P C00I 107.88(17) . . ?
O00B C00P H00Z 126.0 . . ?
C00I C00P K1 86.15(11) . . ?
C00I C00P H00Z 126.0 . . ?
Si2 C00Q H00 109.5 . . ?
Si2 C00Q HA 109.5 . . ?
Si2 C00Q HB 109.5 . . ?
H00 C00Q HA 109.5 . . ?
H00 C00Q HB 109.5 . . ?
HA C00Q HB 109.5 . . ?
O00A C00R C00J 108.13(16) . . ?
O00A C00R H0AA 110.1 . . ?
O00A C00R HC 110.1 . . ?
C00J C00R H0AA 110.1 . . ?
C00J C00R HC 110.1 . . ?
H0AA C00R HC 108.4 . . ?
O00B C00S C00E 108.49(18) . . ?
O00B C00S H1AA 110.0 . . ?
O00B C00S HD 110.0 . . ?
C00E C00S H1AA 110.0 . . ?
C00E C00S HD 110.0 . . ?
H1AA C00S HD 108.4 . . ?
Si2 C00T H2AA 109.5 . . ?
Si2 C00T HE 109.5 . . ?
Si2 C00T HF 109.5 . . ?
H2AA C00T HE 109.5 . . ?
H2AA C00T HF 109.5 . . ?
HE C00T HF 109.5 . . ?
Si2 C00U H3AA 109.5 . . ?
Si2 C00U HG 109.5 . . ?
Si2 C00U HH 109.5 . . ?
H3AA C00U HG 109.5 . . ?
H3AA C00U HH 109.5 . . ?
HG C00U HH 109.5 . . ?
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 S1 2.2383(5) . ?
Fe1 S1 2.2363(5) 3_666 ?
Fe1 N1 1.9638(16) . ?
K1 S1 3.1430(6) . ?
K1 O006 2.7927(14) . ?
K1 O007 2.8190(14) . ?
K1 O008 2.9699(15) . ?
K1 O009 2.9528(14) . ?
K1 O00A 2.7780(14) . ?
K1 O00B 2.9176(15) . ?
K1 C00J 3.525(2) . ?
K1 C00P 3.523(2) . ?
Si1 N1 1.7027(16) . ?
Si1 C00D 1.873(2) . ?
Si1 C00F 1.885(2) . ?
Si1 C00K 1.868(2) . ?
Si2 N1 1.7017(16) . ?
Si2 C00Q 1.868(2) . ?
Si2 C00T 1.891(2) . ?
Si2 C00U 1.880(2) . ?
O006 C00E 1.418(2) . ?
O006 C00H 1.422(2) . ?
O007 C00I 1.419(2) . ?
O007 C00O 1.426(2) . ?
O008 C00G 1.430(2) . ?
O008 C00J 1.420(2) . ?
O009 C00L 1.417(2) . ?
O009 C00M 1.419(2) . ?
O00A C00N 1.423(2) . ?
O00A C00R 1.415(2) . ?
O00B C00P 1.424(3) . ?
O00B C00S 1.427(2) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E H00D 0.9900 . ?
C00E H00E 0.9900 . ?
C00E C00S 1.496(3) . ?
C00F H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00G H00I 0.9900 . ?
C00G H00J 0.9900 . ?
C00G C00H 1.498(3) . ?
C00H H00K 0.9900 . ?
C00H H00L 0.9900 . ?
C00I H00M 0.9900 . ?
C00I H00N 0.9900 . ?
C00I C00P 1.496(3) . ?
C00J H00O 1.0000 . ?
C00J C00R 1.504(3) . ?
C00K H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00L H00S 0.9900 . ?
C00L H00T 0.9900 . ?
C00L C00O 1.496(3) . ?
C00M H00U 0.9900 . ?
C00M H00V 0.9900 . ?
C00M C00N 1.497(3) . ?
C00N H00W 0.9900 . ?
C00N H00X 0.9900 . ?
C00O H00Y 0.9900 . ?
C00O H 0.9900 . ?
C00P H00Z 1.0000 . ?
C00Q H00 0.9800 . ?
C00Q HA 0.9800 . ?
C00Q HB 0.9800 . ?
C00R H0AA 0.9900 . ?
C00R HC 0.9900 . ?
C00S H1AA 0.9900 . ?
C00S HD 0.9900 . ?
C00T H2AA 0.9800 . ?
C00T HE 0.9800 . ?
C00T HF 0.9800 . ?
C00U H3AA 0.9800 . ?
C00U HG 0.9800 . ?
C00U HH 0.9800 . ?
