#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:01:55 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129041.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_7129041
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
'C24 H72 Fe2 N4 S2 Si8, 2(C12 H24 K O6), 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H125 Fe2 K2 N4 O12.5 S2 Si8'
_chemical_formula_weight         1461.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                96.877(2)
_cell_angle_beta                 100.9140(10)
_cell_angle_gamma                102.872(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2287(5)
_cell_length_b                   13.8939(6)
_cell_length_c                   24.4874(10)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.48
_cell_volume                     3925.2(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            123101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1621 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8933. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.359
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.069
_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     772
_refine_ls_number_reflns         20844
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+2.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16385
_reflns_number_total             20844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04196g2.cif
_cod_data_source_block           FeIII_2S2_2
_cod_depositor_comments
'Adding full bibliography for 7129039--7129041.cif.'
_cod_original_formula_sum        'C50 H125 Fe2 K2 N4 O12.50 S2 Si8'
_cod_database_code               7129041
_shelx_shelxl_version_number     2018/1
_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   0.694
_shelx_estimated_absorpt_t_max   0.787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00V-C02A \\sim O00V-C02B
 with sigma of 0.02
 C028-C02A \\sim C0-C02B
 with sigma of 0.02
 O00V-C028 \\sim O00V-C0
 with sigma of 0.04
3. Others
 Sof(C02B)=Sof(H02V)=Sof(H02W)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(C028)=Sof(H02Q)=Sof(H02R)=Sof(H02S)=Sof(C02A)=Sof(H02T)=Sof(H02U)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C017(H9AA,H), C018(H0BA,HA), C01A(H1BA,HB), C01C(H2BA,HE), C01K(H3BA,HT),
 C01M(H4BA,HW), C01O(H5BA,HZ), C01P(H6BA,H5CA), C01Q(H7BA,H6CA), C01S(H8BA,
 H9CA), C01T(H9BA,H0DA), C01U(H0CA,H1DA), C01V(H1CA,H2DA), C01X(H2CA,H5DA),
 C01Y(H3CA,H6DA), C01Z(H4CA,H7DA), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,
 H02F), C023(H02G,H02H), C024(H02I,H02J), C025(H02K,H02L), C026(H02M,H02N),
 C027(H02O,H02P), C02A(H02T,H02U), C02B(H02V,H02W)
4.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C00X(H00D,H00E,H00F), C00Y(H00G,H00H,H00I), C00Z(H00J,
 H00K,H00L), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I),
 C013(H01J,H01K,H01L), C014(H01M,H01N,H01O), C015(H01P,H01Q,H01R), C016(H01S,
 H01T,H01U), C019(H01V,H01W,H01X), C01B(H01Y,HC,HD), C01D(H01Z,HF,HG), C01E(H01,
 HH,HI), C01F(H0AA,HJ,HK), C01G(H1AA,HL,HM), C01H(H2AA,HN,HO), C01I(H3AA,HP,HQ),
  C01J(H4AA,HR,HS), C01L(H5AA,HU,HV), C01N(H6AA,HX,HY), C01R(H7AA,H7CA,H8CA),
 C01W(H8AA,H3DA,H4DA), C028(H02Q,H02R,H02S), C0(H0A,H0B,H0C)
;
loop_
_space_group_symop_operation_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_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 0.13256(2) 0.58135(2) 0.70980(2) 0.00858(5) Uani 1 1 d . . . . .
Fe2 Fe 0.05843(2) 0.43618(2) 0.77716(2) 0.00790(5) Uani 1 1 d . . . . .
K1 K 0.37161(3) 0.90358(3) 0.54417(2) 0.01760(8) Uani 1 1 d . . . . .
S1 S 0.17091(3) 0.59091(3) 0.80348(2) 0.01074(8) Uani 1 1 d . . . . .
S2 S 0.00158(4) 0.43426(3) 0.68470(2) 0.01108(8) Uani 1 1 d . . . . .
K2 K 0.49690(4) 0.85685(3) 0.89308(2) 0.02795(10) Uani 1 1 d . . . . .
Si07 Si 0.05892(4) 0.20728(3) 0.76910(2) 0.01181(9) Uani 1 1 d . . . . .
Si08 Si 0.28637(4) 0.34835(4) 0.81555(2) 0.01168(9) Uani 1 1 d . . . . .
Si09 Si -0.19968(4) 0.44591(4) 0.77808(2) 0.01311(10) Uani 1 1 d . . . . .
Si0A Si 0.30003(4) 0.48369(4) 0.63389(2) 0.01336(10) Uani 1 1 d . . . . .
Si0B Si 0.37613(4) 0.69035(4) 0.69449(2) 0.01315(10) Uani 1 1 d . . . . .
Si0C Si 0.06353(4) 0.80172(4) 0.72888(2) 0.01289(10) Uani 1 1 d . . . . .
Si0D Si -0.01682(4) 0.66863(4) 0.61838(2) 0.01381(10) Uani 1 1 d . . . . .
Si0E Si -0.04183(4) 0.44350(4) 0.88624(2) 0.01445(10) Uani 1 1 d . . . . .
O00F O 0.31563(11) 1.08078(9) 0.57889(5) 0.0184(3) Uani 1 1 d . . . . .
O00G O 0.24033(11) 0.77358(9) 0.44780(5) 0.0181(3) Uani 1 1 d . . . . .
O00H O 0.44421(11) 0.74089(10) 0.50467(5) 0.0193(3) Uani 1 1 d . . . . .
O00I O 0.51163(11) 1.03688(10) 0.63768(5) 0.0206(3) Uani 1 1 d . . . . .
O00J O 0.16160(11) 0.93337(9) 0.49484(5) 0.0177(3) Uani 1 1 d . . . . .
O00K O 0.60762(11) 0.90019(10) 0.57886(5) 0.0220(3) Uani 1 1 d . . . . .
N3 N -0.07428(12) 0.42544(10) 0.81413(6) 0.0109(3) Uani 1 1 d . . . . .
N4 N 0.14077(12) 0.32822(10) 0.79108(6) 0.0101(3) Uani 1 1 d . . . . .
N2 N 0.27487(12) 0.57801(10) 0.67833(6) 0.0112(3) Uani 1 1 d . . . . .
O00O O 0.36657(13) 0.78044(11) 0.96944(6) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.06338(12) 0.69307(10) 0.68683(6) 0.0114(3) Uani 1 1 d . . . . .
O00Q O 0.51731(14) 1.05805(11) 0.88151(6) 0.0328(4) Uani 1 1 d . . . . .
O00R O 0.34702(13) 0.95662(11) 0.92950(6) 0.0334(4) Uani 1 1 d . . . . .
O00S O 0.51203(15) 0.67986(11) 0.92613(6) 0.0343(4) Uani 1 1 d . . . . .
O00T O 0.67213(14) 0.96076(11) 0.84381(7) 0.0372(4) Uani 1 1 d . . . . .
O00U O 0.69346(15) 0.78801(12) 0.88683(7) 0.0379(4) Uani 1 1 d . . . . .
O00V O 1.000000 1.000000 1.000000 0.0536(7) Uani 1 2 d DS T P . .
C00W C 0.37706(15) 0.47473(14) 0.81411(8) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.355564 0.492999 0.776851 0.029 Uiso 1 1 calc GR . . . .
H00B H 0.458312 0.473516 0.821763 0.029 Uiso 1 1 calc GR . . . .
H00C H 0.364970 0.524105 0.842969 0.029 Uiso 1 1 calc GR . . . .
C00X C 0.38957(16) 0.76083(14) 0.76677(7) 0.0182(4) Uani 1 1 d . . . . .
H00D H 0.316402 0.776791 0.769360 0.027 Uiso 1 1 calc GR . . . .
H00E H 0.450455 0.823014 0.773597 0.027 Uiso 1 1 calc GR . . . .
H00F H 0.408878 0.719488 0.795086 0.027 Uiso 1 1 calc GR . . . .
C00Y C 0.10447(16) 0.42928(15) 0.91674(7) 0.0190(4) Uani 1 1 d . . . . .
H00G H 0.108245 0.360377 0.904953 0.029 Uiso 1 1 calc GR . . . .
H00H H 0.119751 0.444251 0.958012 0.029 Uiso 1 1 calc GR . . . .
H00I H 0.162226 0.475735 0.903268 0.029 Uiso 1 1 calc GR . . . .
C00Z C -0.27294(15) 0.35499(14) 0.71127(8) 0.0206(4) Uani 1 1 d . . . . .
H00J H -0.219169 0.354231 0.686297 0.031 Uiso 1 1 calc GR . . . .
H00K H -0.340070 0.375422 0.692356 0.031 Uiso 1 1 calc GR . . . .
H00L H -0.297855 0.287816 0.720275 0.031 Uiso 1 1 calc GR . . . .
C010 C 0.09950(17) 0.80727(14) 0.80734(7) 0.0191(4) Uani 1 1 d . . . . .
H01A H 0.048605 0.750282 0.817413 0.029 Uiso 1 1 calc GR . . . .
H01B H 0.089001 0.869896 0.826074 0.029 Uiso 1 1 calc GR . . . .
H01C H 0.179682 0.804538 0.819530 0.029 Uiso 1 1 calc GR . . . .
C011 C 0.07210(17) 0.14935(14) 0.69796(7) 0.0214(4) Uani 1 1 d . . . . .
H01D H 0.054923 0.192479 0.670330 0.032 Uiso 1 1 calc GR . . . .
H01E H 0.017601 0.083312 0.686240 0.032 Uiso 1 1 calc GR . . . .
H01F H 0.150651 0.142061 0.700239 0.032 Uiso 1 1 calc GR . . . .
C012 C 0.03398(18) 0.58313(15) 0.56974(7) 0.0225(4) Uani 1 1 d . . . . .
H01G H 0.116440 0.609582 0.572396 0.034 Uiso 1 1 calc GR . . . .
H01H H -0.008336 0.578510 0.530911 0.034 Uiso 1 1 calc GR . . . .
H01I H 0.020515 0.516420 0.580395 0.034 Uiso 1 1 calc GR . . . .
C013 C -0.08122(16) 0.83278(14) 0.71709(8) 0.0196(4) Uani 1 1 d . . . . .
H01J H -0.106420 0.837344 0.677247 0.029 Uiso 1 1 calc GR . . . .
H01K H -0.074580 0.897029 0.740537 0.029 Uiso 1 1 calc GR . . . .
H01L H -0.137625 0.780074 0.727368 0.029 Uiso 1 1 calc GR . . . .
C014 C 0.34660(16) 0.77515(13) 0.64209(7) 0.0172(4) Uani 1 1 d . . . . .
H01M H 0.356732 0.746703 0.605340 0.026 Uiso 1 1 calc GR . . . .
H01N H 0.400250 0.841370 0.655192 0.026 Uiso 1 1 calc GR . . . .
H01O H 0.267448 0.781555 0.638458 0.026 Uiso 1 1 calc GR . . . .
C015 C -0.17422(16) 0.61023(15) 0.61206(8) 0.0221(4) Uani 1 1 d . . . . .
H01P H -0.182672 0.550876 0.630394 0.033 Uiso 1 1 calc GR . . . .
H01Q H -0.213165 0.590651 0.572103 0.033 Uiso 1 1 calc GR . . . .
H01R H -0.208697 0.658772 0.630409 0.033 Uiso 1 1 calc GR . . . .
C016 C 0.33131(16) 0.33127(15) 0.89139(7) 0.0214(4) Uani 1 1 d . . . . .
H01S H 0.319019 0.386216 0.916617 0.032 Uiso 1 1 calc GR . . . .
H01T H 0.412951 0.331416 0.899852 0.032 Uiso 1 1 calc GR . . . .
H01U H 0.285213 0.267330 0.896951 0.032 Uiso 1 1 calc GR . . . .
C017 C 0.37840(18) 0.67647(14) 0.45353(8) 0.0222(4) Uani 1 1 d . . . . .
H9AA H 0.389287 0.608004 0.453739 0.027 Uiso 1 1 calc R . . . .
H H 0.404234 0.701547 0.420730 0.027 Uiso 1 1 calc R . . . .
C018 C 0.11116(16) 0.87831(15) 0.43934(8) 0.0225(4) Uani 1 1 d . . . . .
H0BA H 0.151240 0.909325 0.411836 0.027 Uiso 1 1 calc R . . . .
HA H 0.029116 0.879006 0.428807 0.027 Uiso 1 1 calc R . . . .
C019 C -0.17890(16) 0.57615(14) 0.76212(8) 0.0196(4) Uani 1 1 d . . . . .
H01V H -0.153628 0.624212 0.797504 0.029 Uiso 1 1 calc GR . . . .
H01W H -0.251747 0.584237 0.740849 0.029 Uiso 1 1 calc GR . . . .
H01X H -0.120432 0.588275 0.739632 0.029 Uiso 1 1 calc GR . . . .
C01A C 0.35595(17) 1.11347(15) 0.63842(8) 0.0231(4) Uani 1 1 d . . . . .
H1BA H 0.319844 1.062340 0.658888 0.028 Uiso 1 1 calc R . . . .
HB H 0.335350 1.176737 0.649788 0.028 Uiso 1 1 calc R . . . .
C01B C 0.33575(18) 0.52411(15) 0.56681(8) 0.0221(4) Uani 1 1 d . . . . .
H01Y H 0.267675 0.537100 0.543624 0.033 Uiso 1 1 calc GR . . . .
HC H 0.359509 0.470853 0.545695 0.033 Uiso 1 1 calc GR . . . .
HD H 0.398537 0.585291 0.576408 0.033 Uiso 1 1 calc GR . . . .
C01C C 0.48386(17) 1.12935(14) 0.65260(8) 0.0224(4) Uani 1 1 d . . . . .
H2BA H 0.519635 1.179851 0.631689 0.027 Uiso 1 1 calc R . . . .
HE H 0.514164 1.154488 0.693494 0.027 Uiso 1 1 calc R . . . .
C01D C 0.09266(17) 0.12187(14) 0.82092(8) 0.0198(4) Uani 1 1 d . . . . .
H01Z H 0.173431 0.119874 0.825393 0.030 Uiso 1 1 calc GR . . . .
HF H 0.042989 0.054225 0.806757 0.030 Uiso 1 1 calc GR . . . .
HG H 0.079053 0.147214 0.857484 0.030 Uiso 1 1 calc GR . . . .
C01E C 0.34823(16) 0.25849(14) 0.77410(8) 0.0190(4) Uani 1 1 d . . . . .
H01 H 0.311623 0.189589 0.777089 0.028 Uiso 1 1 calc GR . . . .
HH H 0.431331 0.272566 0.789330 0.028 Uiso 1 1 calc GR . . . .
HI H 0.333840 0.266696 0.734388 0.028 Uiso 1 1 calc GR . . . .
C01F C 0.16918(17) 0.91365(14) 0.71574(8) 0.0208(4) Uani 1 1 d . . . . .
H0AA H 0.246803 0.902977 0.723552 0.031 Uiso 1 1 calc GR . . . .
HJ H 0.167669 0.973928 0.740562 0.031 Uiso 1 1 calc GR . . . .
HK H 0.147840 0.922089 0.676286 0.031 Uiso 1 1 calc GR . . . .
C01G C 0.17849(18) 0.36912(14) 0.60709(9) 0.0261(4) Uani 1 1 d . . . . .
H1AA H 0.161636 0.335854 0.638731 0.039 Uiso 1 1 calc GR . . . .
HL H 0.200084 0.323194 0.579886 0.039 Uiso 1 1 calc GR . . . .
HM H 0.110087 0.388295 0.588598 0.039 Uiso 1 1 calc GR . . . .
C01H C 0.42399(18) 0.43186(15) 0.66482(8) 0.0247(4) Uani 1 1 d . . . . .
H2AA H 0.496545 0.482797 0.669967 0.037 Uiso 1 1 calc GR . . . .
HN H 0.425019 0.372440 0.639144 0.037 Uiso 1 1 calc GR . . . .
HO H 0.414694 0.413478 0.701388 0.037 Uiso 1 1 calc GR . . . .
C01I C -0.09962(16) 0.19235(14) 0.75950(10) 0.0266(5) Uani 1 1 d . . . . .
H3AA H -0.116040 0.222444 0.794356 0.040 Uiso 1 1 calc GR . . . .
HP H -0.139234 0.120949 0.750621 0.040 Uiso 1 1 calc GR . . . .
HQ H -0.126710 0.225823 0.728499 0.040 Uiso 1 1 calc GR . . . .
C01J C 0.52887(16) 0.68125(15) 0.69752(8) 0.0221(4) Uani 1 1 d . . . . .
H4AA H 0.550695 0.641847 0.726489 0.033 Uiso 1 1 calc GR . . . .
HR H 0.580741 0.748635 0.706892 0.033 Uiso 1 1 calc GR . . . .
HS H 0.534451 0.648542 0.660769 0.033 Uiso 1 1 calc GR . . . .
C01K C 0.12140(16) 0.77329(15) 0.43843(8) 0.0227(4) Uani 1 1 d . . . . .
H3BA H 0.087286 0.744272 0.468238 0.027 Uiso 1 1 calc R . . . .
HT H 0.079439 0.731959 0.401487 0.027 Uiso 1 1 calc R . . . .
C01L C -0.04381(18) 0.57280(16) 0.91857(8) 0.0281(5) Uani 1 1 d . . . . .
H5AA H 0.008363 0.622802 0.904163 0.042 Uiso 1 1 calc GR . . . .
HU H -0.018711 0.581478 0.959694 0.042 Uiso 1 1 calc GR . . . .
HV H -0.122101 0.581471 0.908676 0.042 Uiso 1 1 calc GR . . . .
C01M C 0.15893(16) 1.03562(14) 0.49967(8) 0.0208(4) Uani 1 1 d . . . . .
H4BA H 0.079870 1.041148 0.484749 0.025 Uiso 1 1 calc R . . . .
HW H 0.210605 1.070990 0.477811 0.025 Uiso 1 1 calc R . . . .
C01N C -0.01004(18) 0.78345(15) 0.58310(8) 0.0228(4) Uani 1 1 d . . . . .
H6AA H -0.035445 0.833835 0.605633 0.034 Uiso 1 1 calc GR . . . .
HX H -0.060419 0.764622 0.545265 0.034 Uiso 1 1 calc GR . . . .
HY H 0.069249 0.811221 0.580174 0.034 Uiso 1 1 calc GR . . . .
C01O C 0.19773(16) 1.08089(15) 0.56063(8) 0.0228(4) Uani 1 1 d . . . . .
H5BA H 0.189016 1.150316 0.566131 0.027 Uiso 1 1 calc R . . . .
HZ H 0.150456 1.041556 0.582895 0.027 Uiso 1 1 calc R . . . .
C01P C 0.63278(16) 1.05015(16) 0.64417(9) 0.0267(4) Uani 1 1 d . . . . .
H6BA H 0.673321 1.086922 0.682399 0.032 Uiso 1 1 calc R . . . .
H5CA H 0.660195 1.089776 0.616189 0.032 Uiso 1 1 calc R . . . .
C01Q C 0.25424(17) 0.67455(14) 0.44917(8) 0.0211(4) Uani 1 1 d . . . . .
H7BA H 0.206834 0.629140 0.414412 0.025 Uiso 1 1 calc R . . . .
H6CA H 0.228521 0.649413 0.481974 0.025 Uiso 1 1 calc R . . . .
C01R C -0.31764(16) 0.42932(16) 0.81862(9) 0.0244(4) Uani 1 1 d . . . . .
H7AA H -0.339856 0.359271 0.823698 0.037 Uiso 1 1 calc GR . . . .
H7CA H -0.384487 0.447439 0.797573 0.037 Uiso 1 1 calc GR . . . .
H8CA H -0.289785 0.472636 0.855621 0.037 Uiso 1 1 calc GR . . . .
C01S C 0.65786(17) 0.94991(16) 0.63564(8) 0.0270(5) Uani 1 1 d . . . . .
H8BA H 0.742137 0.957954 0.643524 0.032 Uiso 1 1 calc R . . . .
H9CA H 0.626159 0.909001 0.662149 0.032 Uiso 1 1 calc R . . . .
C01T C 0.56444(17) 0.74902(15) 0.51192(9) 0.0241(4) Uani 1 1 d . . . . .
H9BA H 0.595157 0.787667 0.484306 0.029 Uiso 1 1 calc R . . . .
H0DA H 0.578449 0.681515 0.505533 0.029 Uiso 1 1 calc R . . . .
C01U C 0.62340(17) 0.80089(15) 0.57061(9) 0.0245(4) Uani 1 1 d . . . . .
H0CA H 0.591217 0.762854 0.598099 0.029 Uiso 1 1 calc R . . . .
H1DA H 0.706586 0.803923 0.576969 0.029 Uiso 1 1 calc R . . . .
C01V C 0.3411(2) 0.67373(16) 0.95914(9) 0.0379(6) Uani 1 1 d . . . . .
H1CA H 0.294971 0.647393 0.920263 0.046 Uiso 1 1 calc R . . . .
H2DA H 0.296112 0.646136 0.985848 0.046 Uiso 1 1 calc R . . . .
C01W C -0.14118(18) 0.34902(18) 0.91590(9) 0.0316(5) Uani 1 1 d . . . . .
H8AA H -0.218814 0.359611 0.907752 0.047 Uiso 1 1 calc GR . . . .
H3DA H -0.112861 0.357348 0.956818 0.047 Uiso 1 1 calc GR . . . .
H4DA H -0.143323 0.281136 0.898483 0.047 Uiso 1 1 calc GR . . . .
C01X C 0.4517(2) 0.64335(16) 0.96670(9) 0.0408(6) Uani 1 1 d . . . . .
H2CA H 0.498735 0.671365 1.005248 0.049 Uiso 1 1 calc R . . . .
H5DA H 0.436290 0.569432 0.961640 0.049 Uiso 1 1 calc R . . . .
C01Y C 0.2648(2) 0.8151(2) 0.96670(11) 0.0445(6) Uani 1 1 d . . . . .
H3CA H 0.225498 0.792241 0.996416 0.053 Uiso 1 1 calc R . . . .
H6DA H 0.211379 0.787624 0.929559 0.053 Uiso 1 1 calc R . . . .
C01Z C 0.3669(2) 1.06126(18) 0.92893(11) 0.0407(6) Uani 1 1 d . . . . .
H4CA H 0.424633 1.098914 0.963119 0.049 Uiso 1 1 calc R . . . .
H7DA H 0.294592 1.082340 0.928573 0.049 Uiso 1 1 calc R . . . .
C020 C 0.4094(2) 1.08247(19) 0.87753(11) 0.0428(6) Uani 1 1 d . . . . .
H02A H 0.353637 1.041912 0.843447 0.051 Uiso 1 1 calc R . . . .
H02B H 0.418460 1.154155 0.874629 0.051 Uiso 1 1 calc R . . . .
C021 C 0.2972(2) 0.9268(2) 0.97501(11) 0.0455(6) Uani 1 1 d . . . . .
H02C H 0.228251 0.952654 0.975624 0.055 Uiso 1 1 calc R . . . .
H02D H 0.353262 0.954206 1.011401 0.055 Uiso 1 1 calc R . . . .
C022 C 0.6159(2) 0.64949(19) 0.92804(11) 0.0480(7) Uani 1 1 d . . . . .
H02E H 0.600122 0.575788 0.925127 0.058 Uiso 1 1 calc R . . . .
H02F H 0.670773 0.680444 0.964351 0.058 Uiso 1 1 calc R . . . .
C023 C 0.6877(2) 1.06669(18) 0.84861(12) 0.0489(7) Uani 1 1 d . . . . .
H02G H 0.730795 1.092335 0.820777 0.059 Uiso 1 1 calc R . . . .
H02H H 0.732090 1.100257 0.886866 0.059 Uiso 1 1 calc R . . . .
C024 C 0.5719(3) 1.08806(19) 0.83790(12) 0.0488(7) Uani 1 1 d . . . . .
H02I H 0.579929 1.160489 0.837649 0.059 Uiso 1 1 calc R . . . .
H02J H 0.525347 1.050592 0.800777 0.059 Uiso 1 1 calc R . . . .
C025 C 0.7556(2) 0.82260(19) 0.84644(11) 0.0426(6) Uani 1 1 d . . . . .
H02K H 0.709845 0.793314 0.807793 0.051 Uiso 1 1 calc R . . . .
H02L H 0.828827 0.801975 0.851493 0.051 Uiso 1 1 calc R . . . .
C026 C 0.6664(2) 0.68111(18) 0.88049(11) 0.0451(6) Uani 1 1 d . . . . .
H02M H 0.737007 0.657528 0.880343 0.054 Uiso 1 1 calc R . . . .
H02N H 0.610862 0.651306 0.844209 0.054 Uiso 1 1 calc R . . . .
C027 C 0.7794(2) 0.93425(19) 0.85469(12) 0.0447(6) Uani 1 1 d . . . . .
H02O H 0.822356 0.963424 0.893828 0.054 Uiso 1 1 calc R . . . .
H02P H 0.826726 0.960592 0.828540 0.054 Uiso 1 1 calc R . . . .
C028 C 0.9660(7) 0.8292(5) 1.0105(3) 0.0469(17) Uani 0.502(6) 1 d D . . A 1
H02Q H 0.969613 0.809904 0.971158 0.070 Uiso 0.502(6) 1 calc GR . . A 1
H02R H 0.905361 0.779365 1.020065 0.070 Uiso 0.502(6) 1 calc GR . . A 1
H02S H 1.040121 0.832726 1.035360 0.070 Uiso 0.502(6) 1 calc GR . . A 1
C02A C 0.9961(5) 0.9019(4) 0.9915(2) 0.0422(15) Uani 0.502(6) 1 d D . . A 2
H02T H 1.071848 0.894658 1.010877 0.051 Uiso 0.502(6) 1 calc R . . A 2
H02U H 0.988949 0.881321 0.950577 0.051 Uiso 0.502(6) 1 calc R . . A 2
C02B C 0.9401(5) 0.9279(4) 1.0177(2) 0.0447(16) Uani 0.498(6) 1 d D . . A 1
H02V H 0.858547 0.918773 0.998727 0.054 Uiso 0.498(6) 1 calc R . . A 1
H02W H 0.946656 0.949147 1.058506 0.054 Uiso 0.498(6) 1 calc R . . A 1
C0 C 0.9076(7) 0.8286(5) 1.0086(3) 0.0396(15) Uani 0.498(6) 1 d D . . A 2
H0A H 0.832272 0.822822 0.984120 0.059 Uiso 0.498(6) 1 calc GR . . A 2
H0B H 0.905760 0.850931 1.047834 0.059 Uiso 0.498(6) 1 calc GR . . A 2
H0C H 0.925845 0.763252 1.005179 0.059 Uiso 0.498(6) 1 calc GR . . A 2
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
S2 Fe1 S1 99.813(18) . . ?
N2 Fe1 S1 111.46(4) . . ?
N2 Fe1 S2 111.46(4) . . ?
N1 Fe1 S1 111.08(4) . . ?
N1 Fe1 S2 110.78(4) . . ?
N1 Fe1 N2 111.71(6) . . ?
S1 Fe2 S2 100.112(17) . . ?
N3 Fe2 S1 108.53(4) . . ?
N3 Fe2 S2 110.61(4) . . ?
N3 Fe2 N4 112.18(6) . . ?
N4 Fe2 S1 114.10(4) . . ?
N4 Fe2 S2 110.68(4) . . ?
O00F K1 O00K 116.58(4) . . ?
O00F K1 C01Q 140.49(4) . . ?
O00G K1 O00F 120.61(4) . . ?
O00G K1 O00I 177.09(4) . . ?
O00G K1 O00K 117.76(4) . . ?
O00G K1 C01Q 22.12(4) . . ?
O00H K1 O00F 173.74(4) . . ?
O00H K1 O00G 60.47(4) . . ?
O00H K1 O00I 118.42(4) . . ?
O00H K1 O00J 121.54(4) . . ?
O00H K1 O00K 60.07(4) . . ?
O00H K1 C01Q 42.10(4) . . ?
O00I K1 O00F 60.16(4) . . ?
O00I K1 O00K 60.37(4) . . ?
O00I K1 C01Q 158.10(4) . . ?
O00J K1 O00F 60.42(4) . . ?
O00J K1 O00G 61.24(4) . . ?
O00J K1 O00I 120.01(4) . . ?
O00J K1 O00K 167.47(4) . . ?
O00J K1 C01Q 80.08(4) . . ?
O00K K1 C01Q 102.11(4) . . ?
Fe2 S1 Fe1 79.699(15) . . ?
Fe1 S2 Fe2 79.491(15) . . ?
O00O K2 O00T 164.41(5) . . ?
O00Q K2 O00O 117.62(5) . . ?
O00Q K2 O00T 59.00(5) . . ?
O00R K2 O00O 59.90(5) . . ?
O00R K2 O00Q 60.09(5) . . ?
O00R K2 O00T 119.09(5) . . ?
O00R K2 O00U 162.54(5) . . ?
O00S K2 O00O 60.07(5) . . ?
O00S K2 O00Q 167.23(5) . . ?
O00S K2 O00R 119.89(5) . . ?
O00S K2 O00T 119.36(5) . . ?
O00S K2 O00U 60.74(5) . . ?
O00U K2 O00O 116.80(5) . . ?
O00U K2 O00Q 115.00(5) . . ?
O00U K2 O00T 58.84(5) . . ?
N4 Si07 C011 113.63(8) . . ?
N4 Si07 C01D 112.66(8) . . ?
N4 Si07 C01I 114.71(8) . . ?
C011 Si07 C01D 108.03(9) . . ?
C01I Si07 C011 102.73(9) . . ?
C01I Si07 C01D 104.15(9) . . ?
N4 Si08 C00W 116.77(8) . . ?
N4 Si08 C016 114.59(8) . . ?
N4 Si08 C01E 112.08(8) . . ?
C00W Si08 C016 103.21(9) . . ?
C00W Si08 C01E 104.45(9) . . ?
C01E Si08 C016 104.43(8) . . ?
N3 Si09 C00Z 115.37(8) . . ?
N3 Si09 C019 112.04(8) . . ?
N3 Si09 C01R 113.06(8) . . ?
C00Z Si09 C01R 100.82(9) . . ?
C019 Si09 C00Z 108.86(9) . . ?
C019 Si09 C01R 105.73(9) . . ?
N2 Si0A C01B 113.05(8) . . ?
N2 Si0A C01G 116.57(8) . . ?
N2 Si0A C01H 114.93(8) . . ?
C01G Si0A C01B 103.07(9) . . ?
C01G Si0A C01H 103.33(10) . . ?
C01H Si0A C01B 104.39(9) . . ?
N2 Si0B C00X 113.88(8) . . ?
N2 Si0B C014 111.80(8) . . ?
N2 Si0B C01J 114.98(8) . . ?
C00X Si0B C014 107.79(8) . . ?
C00X Si0B C01J 101.37(9) . . ?
C014 Si0B C01J 106.18(9) . . ?
N1 Si0C C010 117.76(8) . . ?
N1 Si0C C013 113.33(8) . . ?
N1 Si0C C01F 111.60(8) . . ?
C010 Si0C C013 102.04(8) . . ?
C010 Si0C C01F 104.74(9) . . ?
C01F Si0C C013 106.24(9) . . ?
N1 Si0D C012 113.15(8) . . ?
N1 Si0D C015 113.39(8) . . ?
N1 Si0D C01N 113.98(8) . . ?
C012 Si0D C015 106.49(9) . . ?
C012 Si0D C01N 102.87(9) . . ?
C015 Si0D C01N 106.06(9) . . ?
N3 Si0E C00Y 113.29(8) . . ?
N3 Si0E C01L 112.41(8) . . ?
N3 Si0E C01W 112.97(9) . . ?
C00Y Si0E C01L 105.37(9) . . ?
C00Y Si0E C01W 103.79(9) . . ?
C01L Si0E C01W 108.37(10) . . ?
C01A O00F K1 111.45(11) . . ?
C01O O00F K1 115.51(10) . . ?
C01O O00F C01A 111.65(14) . . ?
C01K O00G K1 112.72(10) . . ?
C01Q O00G K1 110.98(10) . . ?
C01Q O00G C01K 110.58(14) . . ?
C017 O00H K1 119.16(11) . . ?
C01T O00H K1 119.04(11) . . ?
C01T O00H C017 112.56(14) . . ?
C01C O00I K1 118.42(10) . . ?
C01C O00I C01P 111.45(14) . . ?
C01P O00I K1 116.74(11) . . ?
C018 O00J K1 115.25(10) . . ?
C01M O00J K1 113.97(10) . . ?
C01M O00J C018 112.96(14) . . ?
C01S O00K K1 112.45(11) . . ?
C01S O00K C01U 111.11(14) . . ?
C01U O00K K1 112.35(10) . . ?
Si09 N3 Fe2 118.75(7) . . ?
Si0E N3 Fe2 116.17(7) . . ?
Si0E N3 Si09 120.47(8) . . ?
Si07 N4 Fe2 115.96(7) . . ?
Si08 N4 Fe2 124.96(8) . . ?
Si08 N4 Si07 118.67(8) . . ?
Si0A N2 Fe1 129.29(8) . . ?
Si0B N2 Fe1 113.31(7) . . ?
Si0B N2 Si0A 117.12(8) . . ?
C01V O00O K2 109.27(12) . . ?
C01Y O00O K2 112.29(12) . . ?
C01Y O00O C01V 111.60(18) . . ?
Si0C N1 Fe1 127.72(8) . . ?
Si0C N1 Si0D 117.54(8) . . ?
Si0D N1 Fe1 114.40(7) . . ?
C020 O00Q K2 110.97(13) . . ?
C024 O00Q K2 114.57(13) . . ?
C024 O00Q C020 112.41(18) . . ?
C01Z O00R K2 118.77(13) . . ?
C01Z O00R C021 113.03(18) . . ?
C021 O00R K2 119.03(13) . . ?
C01X O00S K2 120.41(13) . . ?
C022 O00S K2 119.27(14) . . ?
C022 O00S C01X 112.79(18) . . ?
C023 O00T K2 116.41(14) . . ?
C027 O00T K2 116.31(14) . . ?
C027 O00T C023 111.79(19) . . ?
C025 O00U K2 116.71(14) . . ?
C025 O00U C026 111.08(18) . . ?
C026 O00U K2 110.29(14) . . ?
C02B O00V C02A 50.1(3) 2_777 2_777 ?
C02B O00V C02A 129.9(3) . 2_777 ?
C02B O00V C02B 180.0 2_777 . ?
O00H C017 C01Q 108.53(15) . . ?
O00J C018 C01K 108.66(15) . . ?
O00F C01A C01C 108.35(15) . . ?
O00I C01C C01A 109.21(15) . . ?
O00G C01K C018 108.77(15) . . ?
O00J C01M C01O 107.74(15) . . ?
O00F C01O C01M 108.29(15) . . ?
O00I C01P C01S 108.98(16) . . ?
O00G C01Q K1 46.91(7) . . ?
O00G C01Q C017 108.97(15) . . ?
C017 C01Q K1 82.60(10) . . ?
O00K C01S C01P 109.96(16) . . ?
O00H C01T C01U 108.73(15) . . ?
O00K C01U C01T 109.82(15) . . ?
O00O C01V C01X 108.43(19) . . ?
O00S C01X C01V 108.83(17) . . ?
O00O C01Y C021 108.7(2) . . ?
O00R C01Z C020 108.4(2) . . ?
O00Q C020 C01Z 108.38(19) . . ?
O00R C021 C01Y 108.3(2) . . ?
O00S C022 C026 109.16(19) . . ?
O00T C023 C024 108.4(2) . . ?
O00Q C024 C023 108.1(2) . . ?
O00U C025 C027 108.4(2) . . ?
O00U C026 C022 109.1(2) . . ?
O00T C027 C025 108.3(2) . . ?
O00V C02A C0 121.0(5) . . ?
O00V C02B C028 119.0(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 2.2343(5) . ?
Fe1 S2 2.2333(5) . ?
Fe1 N2 2.0396(14) . ?
Fe1 N1 2.0139(14) . ?
Fe2 S1 2.2235(5) . ?
Fe2 S2 2.2343(5) . ?
Fe2 N3 1.9890(14) . ?
Fe2 N4 2.0113(13) . ?
K1 O00F 2.7790(13) . ?
K1 O00G 2.7678(13) . ?
K1 O00H 2.7439(13) . ?
K1 O00I 2.7734(13) . ?
K1 O00J 2.7649(13) . ?
K1 O00K 2.8627(13) . ?
K1 C01Q 3.5392(19) . ?
K2 O00O 2.8307(16) . ?
K2 O00Q 2.8040(15) . ?
K2 O00R 2.7442(17) . ?
K2 O00S 2.7127(15) . ?
K2 O00T 2.8548(17) . ?
K2 O00U 2.8009(17) . ?
Si07 N4 1.7161(14) . ?
Si07 C011 1.8807(19) . ?
Si07 C01D 1.8892(18) . ?
Si07 C01I 1.8691(19) . ?
Si08 N4 1.7150(14) . ?
Si08 C00W 1.8645(19) . ?
Si08 C016 1.8933(18) . ?
Si08 C01E 1.8893(18) . ?
Si09 N3 1.7185(14) . ?
Si09 C00Z 1.8763(18) . ?
Si09 C019 1.8691(19) . ?
Si09 C01R 1.8891(19) . ?
Si0A N2 1.7208(14) . ?
Si0A C01B 1.8941(19) . ?
Si0A C01G 1.871(2) . ?
Si0A C01H 1.890(2) . ?
Si0B N2 1.7122(15) . ?
Si0B C00X 1.8765(18) . ?
Si0B C014 1.8818(18) . ?
Si0B C01J 1.8881(19) . ?
Si0C N1 1.7218(14) . ?
Si0C C010 1.8763(18) . ?
Si0C C013 1.8920(19) . ?
Si0C C01F 1.890(2) . ?
Si0D N1 1.7262(14) . ?
Si0D C012 1.8669(19) . ?
Si0D C015 1.884(2) . ?
Si0D C01N 1.8964(19) . ?
Si0E N3 1.7097(14) . ?
Si0E C00Y 1.8667(19) . ?
Si0E C01L 1.882(2) . ?
Si0E C01W 1.892(2) . ?
O00F C01A 1.430(2) . ?
O00F C01O 1.427(2) . ?
O00G C01K 1.428(2) . ?
O00G C01Q 1.427(2) . ?
O00H C017 1.430(2) . ?
O00H C01T 1.424(2) . ?
O00I C01C 1.424(2) . ?
O00I C01P 1.427(2) . ?
O00J C018 1.427(2) . ?
O00J C01M 1.420(2) . ?
O00K C01S 1.430(2) . ?
O00K C01U 1.431(2) . ?
O00O C01V 1.426(3) . ?
O00O C01Y 1.424(3) . ?
O00Q C020 1.423(3) . ?
O00Q C024 1.419(3) . ?
O00R C01Z 1.422(3) . ?
O00R C021 1.428(3) . ?
O00S C01X 1.421(3) . ?
O00S C022 1.419(3) . ?
O00T C023 1.429(3) . ?
O00T C027 1.427(3) . ?
O00U C025 1.422(3) . ?
O00U C026 1.430(3) . ?
O00V C02A 1.342(5) 2_777 ?
O00V C02A 1.342(5) . ?
O00V C02B 1.275(5) . ?
O00V C02B 1.275(5) 2_777 ?
C017 C01Q 1.496(3) . ?
C018 C01K 1.490(3) . ?
C01A C01C 1.496(3) . ?
C01M C01O 1.491(3) . ?
C01P C01S 1.491(3) . ?
C01T C01U 1.494(3) . ?
C01V C01X 1.489(4) . ?
C01Y C021 1.492(4) . ?
C01Z C020 1.487(3) . ?
C022 C026 1.485(4) . ?
C023 C024 1.492(4) . ?
C025 C027 1.494(3) . ?
C028 C02B 1.472(8) . ?
C02A C0 1.472(8) . ?
