# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeII_2_S2_1
_database_code_depnum_ccdc_archive 'CCDC 2097906'
loop_
_audit_author_name
_audit_author_address
'Schneider C.'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20

loop_
_audit_author_email
christian.schneider@chemie.uni-marburg.de
gunnar.werncke@chemie.uni-marburg.de
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H80 Fe2 K2 N2 O12 S2 Si4'
_chemical_formula_moiety         'C36 H80 Fe2 K2 N2 O12 S2 Si4'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_chemical_formula_weight         1099.40
_chemical_melting_point          ?
_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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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.
;

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'

_cell_length_a                   14.4769(8)
_cell_length_b                   10.6369(6)
_cell_length_c                   20.1652(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.305(2)
_cell_angle_gamma                90
_cell_volume                     3086.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.15
_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7455
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.911
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            86212
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         27.180
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6845
_reflns_number_gt                5766
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+2.6790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6845
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_
_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 . ?

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 . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeIII_CS3_3
_database_code_depnum_ccdc_archive 'CCDC 2097908'
loop_
_audit_author_name
_audit_author_address
'Schneider C.'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20

loop_
_audit_author_email
christian.schneider@chemie.uni-marburg.de
gunnar.werncke@chemie.uni-marburg.de
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H58 Fe K N2 O6 S3 Si4'
_chemical_formula_moiety         'C25 H60 Fe K N2 O6 S3 Si4'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_chemical_formula_weight         786.22
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1814(7)
_cell_length_b                   17.5638(8)
_cell_length_c                   19.7643(9)
_cell_angle_alpha                65.2010(10)
_cell_angle_beta                 87.0280(10)
_cell_angle_gamma                83.5690(10)
_cell_volume                     4127.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.76
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear red'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0696 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.8857. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.887
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_olex2_diffrn_ambient_temperature_device 'Bruker Kryoflex II'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            63125
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14536
_reflns_number_gt                9779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14536
_refine_ls_number_parameters     861
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_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
 Si0I-N2 \\sim Si0J-N2
 with sigma of 0.02
 Si0I-C027 \\sim Si0J-C0
 with sigma of 0.02
 Si0I-C02A \\sim Si0J-C1AA
 with sigma of 0.02
 Si0I-C02B \\sim Si0J-C0AA
 with sigma of 0.02
 N2-C027 \\sim N2-C0
 with sigma of 0.04
 N2-C02A \\sim N2-C1AA
 with sigma of 0.04
 N2-C02B \\sim N2-C0AA
 with sigma of 0.04
 C027-C02A \\sim C0-C1AA
 with sigma of 0.04
 C027-C02B \\sim C0-C0AA
 with sigma of 0.04
 C02A-C02B \\sim C1AA-C0AA
 with sigma of 0.04
 Si0H-N2 \\sim Si0A-N2
 with sigma of 0.02
 Si0H-C028 \\sim Si0A-C2AA
 with sigma of 0.02
 Si0H-C029 \\sim Si0A-C3AA
 with sigma of 0.02
 Si0H-C02C \\sim Si0A-C02D
 with sigma of 0.02
 N2-C028 \\sim N2-C2AA
 with sigma of 0.04
 N2-C029 \\sim N2-C3AA
 with sigma of 0.04
 N2-C02C \\sim N2-C02D
 with sigma of 0.04
 C028-C029 \\sim C2AA-C3AA
 with sigma of 0.04
 C028-C02C \\sim C2AA-C02D
 with sigma of 0.04
 C029-C02C \\sim C3AA-C02D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C0) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C028) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C029) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02C) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C02C) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(Si0H) \\sim Ueq, Uanis(Si0A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C02C, C028, C029
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Si0J)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C0)=Sof(H0A)=Sof(H0B)=
 Sof(H0C)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(Si0I)=Sof(C027)=Sof(H02L)=Sof(H02M)=Sof(H02N)=Sof(C02A)=Sof(H02U)=
 Sof(H02V)=Sof(H02W)=Sof(C02B)=Sof(H02X)=Sof(H02Y)=Sof(H9DA)=FVAR(1)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(Si0A)=Sof(C3AA)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(C02D)=Sof(H02)=Sof(H2EA)=Sof(H3EA)=1-FVAR(2)
 Sof(Si0H)=Sof(C028)=Sof(H02O)=Sof(H02P)=Sof(H02Q)=Sof(C029)=Sof(H02R)=
 Sof(H02S)=Sof(H02T)=Sof(C02C)=Sof(H02Z)=Sof(H0EA)=Sof(H1EA)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00B), C010(H4AA,H), C013(H01A,H01B), C015(H6AA,HC), C016(H7AA,HD),
 C017(H01C,H01D), C018(H8AA,HE), C019(H9AA,HF), C01A(H01E,H01F), C01B(H0BA,HG),
 C01C(H01G,H01H), C01D(H01I,H01J), C01F(H01K,H01L), C01G(H01M,H01N), C01H(H01O,
 H01P), C01I(H01Q,H01R), C01J(H2BA,HJ), C01N(H4BA,HM), C01O(H01Y,HN), C01Q(H01Z,
 HQ), C01R(H6BA,HR), C01T(H8BA,HU), C01V(H0CA,HX), C026(H02J,H02K)
6.b Idealised Me refined as rotating group:
 C014(H5AA,HA,HB), C01E(H1BA,HH,HI), C01K(H01S,H01T,H01U), C01L(H01V,H01W,
 H01X), C01M(H3BA,HK,HL), C01P(H5BA,HO,HP), C01S(H7BA,HS,HT), C01U(H9BA,HV,HW),
 C01W(H1CA,HY,HZ), C01X(H2CA,H7CA,H8CA), C01Y(H01,H9CA,H0DA), C01Z(H3CA,H1DA,
 H2DA), C020(H4CA,H3DA,H4DA), C021(H5CA,H5DA,H6DA), C022(H02A,H02B,H02C),
 C023(H02D,H02E,H02F), C024(H6CA,H7DA,H8DA), C025(H02G,H02H,H02I), C027(H02L,
 H02M,H02N), C028(H02O,H02P,H02Q), C029(H02R,H02S,H02T), C02A(H02U,H02V,H02W),
 C02B(H02X,H02Y,H9DA), C02C(H02Z,H0EA,H1EA), C0AA(H0AA,H0AB,H0AC), C0(H0A,H0B,
 H0C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC),
 C02D(H02,H2EA,H3EA)
;

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 0.25189(4) 0.01982(3) 0.76157(3) 0.01540(14) Uani 1 1 d . . . . .
Fe2 Fe 0.22322(4) 0.51110(3) 0.77856(3) 0.01583(14) Uani 1 1 d . . . . .
K2 K 0.64951(6) 0.57409(5) 0.68035(5) 0.0198(2) Uani 1 1 d . . . . .
K1 K 0.66999(6) 0.09254(5) 0.64853(5) 0.0205(2) Uani 1 1 d . . . . .
S1 S 0.39459(7) 0.09057(6) 0.69633(5) 0.0179(2) Uani 1 1 d . . . . .
S2 S 0.30916(7) -0.04952(6) 0.68518(6) 0.0190(2) Uani 1 1 d . . . . .
S4 S 0.38471(7) 0.55899(6) 0.73414(6) 0.0200(2) Uani 1 1 d . . . . .
S3 S 0.49374(8) 0.01494(6) 0.59560(6) 0.0232(2) Uani 1 1 d . . . . .
S6 S 0.47512(8) 0.49647(7) 0.62310(6) 0.0247(3) Uani 1 1 d . . . . .
S5 S 0.26706(8) 0.45902(7) 0.68725(6) 0.0235(2) Uani 1 1 d . . . . .
Si0B Si 0.10959(8) 0.37501(7) 0.89817(6) 0.0193(3) Uani 1 1 d . . . . .
Si0C Si 0.34130(8) 0.36860(7) 0.91924(6) 0.0210(3) Uani 1 1 d . . . . .
Si0D Si 0.11771(9) 0.18721(7) 0.73849(7) 0.0225(3) Uani 1 1 d . . . . .
Si0E Si 0.05726(8) 0.08229(8) 0.66156(7) 0.0233(3) Uani 1 1 d . . . . .
Si0F Si 0.03198(9) 0.64335(7) 0.68682(7) 0.0244(3) Uani 1 1 d . . . . .
Si0G Si 0.13405(9) 0.66258(7) 0.81008(6) 0.0221(3) Uani 1 1 d . . . . .
Si0H Si 0.16498(16) -0.06345(18) 0.92794(11) 0.0191(6) Uani 0.740(8) 1 d D U P
A 1
Si0I Si 0.37886(10) -0.12078(12) 0.90121(8) 0.0166(5) Uani 0.764(4) 1 d D . P A
1
O00J O 0.58729(19) 0.73130(16) 0.57473(14) 0.0200(6) Uani 1 1 d . . . . .
O00K O 0.6476(2) 0.54525(16) 0.83082(14) 0.0224(6) Uani 1 1 d . . . . .
O00L O 0.60128(19) 0.71007(16) 0.72317(14) 0.0206(6) Uani 1 1 d . . . . .
O00M O 0.6296(2) 0.26515(16) 0.57038(15) 0.0230(6) Uani 1 1 d . . . . .
O00N O 0.75549(19) -0.00186(17) 0.57300(15) 0.0232(6) Uani 1 1 d . . . . .
O00O O 0.6915(2) 0.02311(16) 0.80325(14) 0.0222(6) Uani 1 1 d . . . . .
O00P O 0.71064(19) 0.61895(16) 0.52842(15) 0.0217(6) Uani 1 1 d . . . . .
O00Q O 0.7324(2) 0.17301(16) 0.49701(14) 0.0230(6) Uani 1 1 d . . . . .
O00R O 0.75989(19) 0.42839(16) 0.78698(14) 0.0213(6) Uani 1 1 d . . . . .
O00S O 0.78735(19) -0.06778(16) 0.72605(15) 0.0213(6) Uani 1 1 d . . . . .
O00T O 0.76152(19) 0.45451(16) 0.63702(15) 0.0215(6) Uani 1 1 d . . . . .
O00U O 0.6385(2) 0.19802(17) 0.72717(15) 0.0278(7) Uani 1 1 d . . . . .
N3 N 0.2264(2) 0.41592(19) 0.87433(17) 0.0157(7) Uani 1 1 d . U . . .
N1 N 0.1315(2) 0.09613(19) 0.72410(17) 0.0172(7) Uani 1 1 d . U . . .
N4 N 0.1192(2) 0.60471(19) 0.75866(18) 0.0192(7) Uani 1 1 d . U . . .
N2 N 0.2642(2) -0.05580(19) 0.86585(18) 0.0194(7) Uani 1 1 d D U . . .
C00Z C 0.7293(3) 0.5484(2) 0.5109(2) 0.0220(9) Uani 1 1 d . . . . .
H00A H 0.755450 0.566285 0.459232 0.026 Uiso 1 1 calc R . . . .
H00B H 0.665042 0.522558 0.514739 0.026 Uiso 1 1 calc R . . . .
C010 C 0.6323(3) 0.6780(3) 0.4834(2) 0.0243(10) Uani 1 1 d . . . . .
H4AA H 0.566821 0.652401 0.494104 0.029 Uiso 1 1 calc R . . . .
H H 0.649162 0.694098 0.430075 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3796(3) 0.5041(2) 0.6791(2) 0.0190(9) Uani 1 1 d . . . . .
C1 C 0.4031(3) 0.0193(2) 0.6560(2) 0.0163(9) Uani 1 1 d . . . . .
C013 C 0.6826(3) 0.2557(3) 0.4579(2) 0.0276(10) Uani 1 1 d . . . . .
H01A H 0.610590 0.252399 0.448462 0.033 Uiso 1 1 calc R . . . .
H01B H 0.716854 0.284511 0.409351 0.033 Uiso 1 1 calc R . . . .
C014 C 0.4212(3) 0.4435(3) 0.9322(2) 0.0244(10) Uani 1 1 d . . . . .
H5AA H 0.437136 0.487464 0.883375 0.037 Uiso 1 1 calc GR . . . .
HA H 0.484740 0.412688 0.957486 0.037 Uiso 1 1 calc GR . . . .
HB H 0.383347 0.469550 0.962346 0.037 Uiso 1 1 calc GR . . . .
C015 C 0.6221(3) 0.7547(3) 0.4995(2) 0.0257(10) Uani 1 1 d . . . . .
H6AA H 0.688886 0.777832 0.492748 0.031 Uiso 1 1 calc R . . . .
HC H 0.572719 0.798644 0.464756 0.031 Uiso 1 1 calc R . . . .
C016 C 0.8061(3) 0.4858(3) 0.5642(2) 0.0241(10) Uani 1 1 d . . . . .
H7AA H 0.825949 0.438877 0.549443 0.029 Uiso 1 1 calc R . . . .
HD H 0.868101 0.513064 0.563879 0.029 Uiso 1 1 calc R . . . .
C017 C 0.8121(3) -0.0807(3) 0.6116(2) 0.0259(10) Uani 1 1 d . . . . .
H01C H 0.885266 -0.072753 0.611964 0.031 Uiso 1 1 calc R . . . .
H01D H 0.805485 -0.117865 0.586205 0.031 Uiso 1 1 calc R . . . .
C018 C 0.7716(3) 0.3606(2) 0.7649(2) 0.0262(10) Uani 1 1 d . . . . .
H8AA H 0.703953 0.343792 0.760370 0.031 Uiso 1 1 calc R . . . .
HE H 0.811732 0.311290 0.802490 0.031 Uiso 1 1 calc R . . . .
C019 C 0.5779(3) 0.8004(2) 0.5952(2) 0.0233(10) Uani 1 1 d . . . . .
H9AA H 0.534299 0.848217 0.558925 0.028 Uiso 1 1 calc R . . . .
HF H 0.646011 0.819150 0.595162 0.028 Uiso 1 1 calc R . . . .
C01A C 0.7880(3) 0.0402(3) 0.4976(2) 0.0267(10) Uani 1 1 d . . . . .
H01E H 0.784097 0.003713 0.471061 0.032 Uiso 1 1 calc R . . . .
H01F H 0.859761 0.052637 0.496049 0.032 Uiso 1 1 calc R . . . .
C01B C 0.5315(3) 0.7732(3) 0.6711(2) 0.0235(10) Uani 1 1 d . . . . .
H0BA H 0.517878 0.821943 0.684226 0.028 Uiso 1 1 calc R . . . .
HG H 0.465970 0.750026 0.672333 0.028 Uiso 1 1 calc R . . . .
C01C C 0.7211(3) 0.1198(3) 0.4608(2) 0.0265(10) Uani 1 1 d . . . . .
H01G H 0.740050 0.148148 0.407520 0.032 Uiso 1 1 calc R . . . .
H01H H 0.649032 0.107526 0.463891 0.032 Uiso 1 1 calc R . . . .
C01D C 0.7668(3) -0.0453(3) 0.8372(2) 0.0269(10) Uani 1 1 d . . . . .
H01I H 0.753854 -0.072917 0.891532 0.032 Uiso 1 1 calc R . . . .
H01J H 0.835119 -0.024459 0.829315 0.032 Uiso 1 1 calc R . . . .
C01E C 0.2020(3) 0.5984(3) 0.8996(2) 0.0287(10) Uani 1 1 d . . . . .
H1BA H 0.166671 0.548195 0.928118 0.043 Uiso 1 1 calc GR . . . .
HH H 0.202827 0.632022 0.928472 0.043 Uiso 1 1 calc GR . . . .
HI H 0.272252 0.581231 0.889176 0.043 Uiso 1 1 calc GR . . . .
C01F C 0.5678(3) 0.2676(3) 0.6843(2) 0.0257(10) Uani 1 1 d . . . . .
H01K H 0.550220 0.304199 0.710944 0.031 Uiso 1 1 calc R . . . .
H01L H 0.504333 0.247102 0.676673 0.031 Uiso 1 1 calc R . . . .
C01G C 0.6163(3) 0.3162(3) 0.6111(2) 0.0267(10) Uani 1 1 d . . . . .
H01M H 0.572365 0.368668 0.582682 0.032 Uiso 1 1 calc R . . . .
H01N H 0.683244 0.331644 0.618919 0.032 Uiso 1 1 calc R . . . .
C01H C 0.6872(3) 0.3040(3) 0.5040(2) 0.0288(10) Uani 1 1 d . . . . .
H01O H 0.758960 0.304041 0.516498 0.035 Uiso 1 1 calc R . . . .
H01P H 0.658492 0.363190 0.475968 0.035 Uiso 1 1 calc R . . . .
C01I C 0.7640(3) -0.1075(3) 0.8039(2) 0.0276(10) Uani 1 1 d . . . . .
H01Q H 0.814476 -0.156659 0.828967 0.033 Uiso 1 1 calc R . . . .
H01R H 0.695421 -0.127661 0.811053 0.033 Uiso 1 1 calc R . . . .
C01J C 0.8259(3) 0.3895(3) 0.6913(2) 0.0273(10) Uani 1 1 d . . . . .
H2BA H 0.890801 0.411030 0.694749 0.033 Uiso 1 1 calc R . . . .
HJ H 0.841793 0.341805 0.676949 0.033 Uiso 1 1 calc R . . . .
C01K C 0.1026(3) 0.2852(3) 0.6494(2) 0.0315(11) Uani 1 1 d . . . . .
H01S H 0.160161 0.284851 0.616062 0.047 Uiso 1 1 calc GR . . . .
H01T H 0.101131 0.334799 0.660333 0.047 Uiso 1 1 calc GR . . . .
H01U H 0.038679 0.287008 0.625348 0.047 Uiso 1 1 calc GR . . . .
C01L C 0.0028(3) 0.1880(3) 0.7989(2) 0.0302(11) Uani 1 1 d . . . . .
H01V H -0.058874 0.187215 0.773595 0.045 Uiso 1 1 calc GR . . . .
H01W H -0.002665 0.239013 0.807997 0.045 Uiso 1 1 calc GR . . . .
H01X H 0.009987 0.138155 0.846491 0.045 Uiso 1 1 calc GR . . . .
C01M C 0.0381(3) 0.3966(3) 0.8117(2) 0.0258(10) Uani 1 1 d . . . . .
H3BA H 0.028106 0.457498 0.781426 0.039 Uiso 1 1 calc GR . . . .
HK H -0.028498 0.374232 0.825314 0.039 Uiso 1 1 calc GR . . . .
HL H 0.077168 0.369209 0.782990 0.039 Uiso 1 1 calc GR . . . .
C01N C 0.5624(3) 0.6828(3) 0.7976(2) 0.0262(10) Uani 1 1 d . . . . .
H4BA H 0.496353 0.659476 0.801365 0.031 Uiso 1 1 calc R . . . .
HM H 0.551374 0.731005 0.811659 0.031 Uiso 1 1 calc R . . . .
C01O C 0.6820(3) 0.0785(3) 0.8390(2) 0.0313(11) Uani 1 1 d . . . . .
H01Y H 0.748039 0.101041 0.837289 0.038 Uiso 1 1 calc R . . . .
HN H 0.662319 0.047875 0.891857 0.038 Uiso 1 1 calc R . . . .
C01P C 0.2138(3) 0.7510(3) 0.7601(2) 0.0317(11) Uani 1 1 d . . . . .
H5BA H 0.278829 0.729256 0.745295 0.048 Uiso 1 1 calc GR . . . .
HO H 0.226848 0.777776 0.793003 0.048 Uiso 1 1 calc GR . . . .
HP H 0.177713 0.792629 0.715546 0.048 Uiso 1 1 calc GR . . . .
C01Q C 0.7735(3) -0.1202(3) 0.6893(2) 0.0249(10) Uani 1 1 d . . . . .
H01Z H 0.700143 -0.127541 0.689048 0.030 Uiso 1 1 calc R . . . .
HQ H 0.811039 -0.176487 0.716038 0.030 Uiso 1 1 calc R . . . .
C01R C 0.7143(3) 0.4050(3) 0.8597(2) 0.0297(11) Uani 1 1 d . . . . .
H6BA H 0.754421 0.355017 0.896591 0.036 Uiso 1 1 calc R . . . .
HR H 0.643921 0.390594 0.859224 0.036 Uiso 1 1 calc R . . . .
C01S C 0.0090(3) 0.7083(3) 0.8337(3) 0.0372(12) Uani 1 1 d . . . . .
H7BA H -0.024038 0.749976 0.787782 0.056 Uiso 1 1 calc GR . . . .
HS H 0.020924 0.735623 0.866373 0.056 Uiso 1 1 calc GR . . . .
HT H -0.035302 0.663203 0.859184 0.056 Uiso 1 1 calc GR . . . .
C01T C 0.7125(3) 0.4773(3) 0.8805(2) 0.0290(10) Uani 1 1 d . . . . .
H8BA H 0.687282 0.460908 0.932238 0.035 Uiso 1 1 calc R . . . .
HU H 0.782366 0.494230 0.877486 0.035 Uiso 1 1 calc R . . . .
C01U C 0.0337(3) 0.7598(3) 0.6299(2) 0.0312(11) Uani 1 1 d . . . . .
H9BA H 0.023569 0.789104 0.662694 0.047 Uiso 1 1 calc GR . . . .
HV H -0.021235 0.779953 0.593039 0.047 Uiso 1 1 calc GR . . . .
HW H 0.099598 0.770961 0.604174 0.047 Uiso 1 1 calc GR . . . .
C01V C 0.6389(3) 0.6165(3) 0.8485(2) 0.0284(10) Uani 1 1 d . . . . .
H0CA H 0.706050 0.638986 0.842387 0.034 Uiso 1 1 calc R . . . .
HX H 0.616697 0.599737 0.901030 0.034 Uiso 1 1 calc R . . . .
C01W C 0.4215(3) 0.3163(3) 0.8665(3) 0.0312(11) Uani 1 1 d . . . . .
H1CA H 0.383428 0.274631 0.860629 0.047 Uiso 1 1 calc GR . . . .
HY H 0.484525 0.288103 0.894046 0.047 Uiso 1 1 calc GR . . . .
HZ H 0.438460 0.358842 0.817243 0.047 Uiso 1 1 calc GR . . . .
C01X C 0.0260(3) 0.4257(3) 0.9501(3) 0.0365(12) Uani 1 1 d . . . . .
H2CA H 0.061535 0.419653 0.994627 0.055 Uiso 1 1 calc GR . . . .
H7CA H -0.037388 0.398337 0.964836 0.055 Uiso 1 1 calc GR . . . .
H8CA H 0.009884 0.485652 0.917935 0.055 Uiso 1 1 calc GR . . . .
C01Y C -0.0781(3) 0.1307(3) 0.6572(3) 0.0339(11) Uani 1 1 d . . . . .
H01 H -0.111062 0.103472 0.705906 0.051 Uiso 1 1 calc GR . . . .
H9CA H -0.115392 0.122788 0.619394 0.051 Uiso 1 1 calc GR . . . .
H0DA H -0.078471 0.191079 0.644110 0.051 Uiso 1 1 calc GR . . . .
C01Z C 0.1154(3) 0.2583(3) 0.9538(3) 0.0350(11) Uani 1 1 d . . . . .
H3CA H 0.171115 0.230499 0.935054 0.052 Uiso 1 1 calc GR . . . .
H1DA H 0.050567 0.238493 0.949337 0.052 Uiso 1 1 calc GR . . . .
H2DA H 0.127526 0.244923 1.006320 0.052 Uiso 1 1 calc GR . . . .
C020 C -0.1032(3) 0.6256(3) 0.7209(3) 0.0381(12) Uani 1 1 d . . . . .
H4CA H -0.110685 0.565061 0.742881 0.057 Uiso 1 1 calc GR . . . .
H3DA H -0.150246 0.654609 0.678895 0.057 Uiso 1 1 calc GR . . . .
H4DA H -0.118957 0.647870 0.758523 0.057 Uiso 1 1 calc GR . . . .
C021 C 0.3227(3) 0.2873(3) 1.0166(2) 0.0321(11) Uani 1 1 d . . . . .
H5CA H 0.268428 0.309126 1.041401 0.048 Uiso 1 1 calc GR . . . .
H5DA H 0.386410 0.274370 1.044433 0.048 Uiso 1 1 calc GR . . . .
H6DA H 0.303592 0.235879 1.014650 0.048 Uiso 1 1 calc GR . . . .
C022 C 0.1101(3) 0.1327(3) 0.5655(2) 0.0341(11) Uani 1 1 d . . . . .
H02A H 0.103743 0.193974 0.548919 0.051 Uiso 1 1 calc GR . . . .
H02B H 0.072154 0.118608 0.531601 0.051 Uiso 1 1 calc GR . . . .
H02C H 0.182285 0.111966 0.565275 0.051 Uiso 1 1 calc GR . . . .
C023 C 0.2338(3) 0.1961(3) 0.7842(3) 0.0388(12) Uani 1 1 d . . . . .
H02D H 0.252795 0.142370 0.826540 0.058 Uiso 1 1 calc GR . . . .
H02E H 0.219153 0.240705 0.801784 0.058 Uiso 1 1 calc GR . . . .
H02F H 0.290225 0.209861 0.748125 0.058 Uiso 1 1 calc GR . . . .
C024 C 0.0524(3) 0.5957(3) 0.6188(3) 0.0361(12) Uani 1 1 d . . . . .
H6CA H 0.120415 0.605654 0.596214 0.054 Uiso 1 1 calc GR . . . .
H7DA H 0.000488 0.621404 0.579762 0.054 Uiso 1 1 calc GR . . . .
H8DA H 0.047212 0.534930 0.644345 0.054 Uiso 1 1 calc GR . . . .
C025 C 0.0490(3) -0.0326(3) 0.6870(3) 0.0399(13) Uani 1 1 d . . . . .
H02G H 0.104268 -0.066279 0.721451 0.060 Uiso 1 1 calc GR . . . .
H02H H 0.055390 -0.042899 0.641880 0.060 Uiso 1 1 calc GR . . . .
H02I H -0.016953 -0.048600 0.711078 0.060 Uiso 1 1 calc GR . . . .
C026 C 0.6014(4) 0.1497(3) 0.7995(2) 0.0341(11) Uani 1 1 d . . . . .
H02J H 0.537373 0.126965 0.796099 0.041 Uiso 1 1 calc R . . . .
H02K H 0.587126 0.185252 0.827291 0.041 Uiso 1 1 calc R . . . .
C027 C 0.4851(5) -0.1050(5) 0.8348(4) 0.0269(17) Uani 0.764(4) 1 d D . P A 1
H02L H 0.466087 -0.117794 0.793697 0.040 Uiso 0.764(4) 1 calc GR . P A 1
H02M H 0.545289 -0.142396 0.860029 0.040 Uiso 0.764(4) 1 calc GR . P A 1
H02N H 0.500658 -0.046226 0.815100 0.040 Uiso 0.764(4) 1 calc GR . P A 1
C028 C 0.0391(4) -0.0558(4) 0.8854(4) 0.0259(17) Uani 0.740(8) 1 d D U P A 1
H02O H 0.026443 -0.000500 0.843526 0.039 Uiso 0.740(8) 1 calc GR . P A 1
H02P H -0.014976 -0.062962 0.922824 0.039 Uiso 0.740(8) 1 calc GR . P A 1
H02Q H 0.039855 -0.100093 0.867366 0.039 Uiso 0.740(8) 1 calc GR . P A 1
C029 C 0.1678(5) -0.1668(4) 1.0138(3) 0.0307(17) Uani 0.740(8) 1 d D U P A 1
H02R H 0.165364 -0.213121 0.998754 0.046 Uiso 0.740(8) 1 calc GR . P A 1
H02S H 0.108799 -0.165221 1.045574 0.046 Uiso 0.740(8) 1 calc GR . P A 1
H02T H 0.230846 -0.175622 1.041473 0.046 Uiso 0.740(8) 1 calc GR . P A 1
C02A C 0.3654(4) -0.2357(3) 0.9330(3) 0.0276(14) Uani 0.764(4) 1 d D . P A 1
H02U H 0.309548 -0.251798 0.969463 0.041 Uiso 0.764(4) 1 calc GR . P A 1
H02V H 0.429181 -0.268674 0.956184 0.041 Uiso 0.764(4) 1 calc GR . P A 1
H02W H 0.350335 -0.246808 0.890164 0.041 Uiso 0.764(4) 1 calc GR . P A 1
C02B C 0.4269(5) -0.1021(4) 0.9798(3) 0.0354(16) Uani 0.764(4) 1 d D . P A 1
H02X H 0.439303 -0.042815 0.962018 0.053 Uiso 0.764(4) 1 calc GR . P A 1
H02Y H 0.490791 -0.138001 0.998587 0.053 Uiso 0.764(4) 1 calc GR . P A 1
H9DA H 0.375955 -0.115808 1.019948 0.053 Uiso 0.764(4) 1 calc GR . P A 1
C02C C 0.1637(5) 0.0198(4) 0.9644(4) 0.0342(18) Uani 0.740(8) 1 d D U P A 1
H02Z H 0.228789 0.013626 0.988881 0.051 Uiso 0.740(8) 1 calc GR . P A 1
H0EA H 0.107731 0.013363 1.000367 0.051 Uiso 0.740(8) 1 calc GR . P A 1
H1EA H 0.153990 0.075667 0.922890 0.051 Uiso 0.740(8) 1 calc GR . P A 1
Si0J Si 0.3786(4) -0.0629(4) 0.9042(3) 0.0253(19) Uani 0.236(4) 1 d D . P A 2
C0AA C 0.3885(15) -0.1505(11) 1.0016(8) 0.035(5) Uani 0.236(4) 1 d D U P A 2
H0AA H 0.322756 -0.151509 1.027391 0.053 Uiso 0.236(4) 1 calc GR . P A 2
H0AB H 0.441379 -0.140654 1.029228 0.053 Uiso 0.236(4) 1 calc GR . P A 2
H0AC H 0.406356 -0.204659 0.998562 0.053 Uiso 0.236(4) 1 calc GR . P A 2
C0 C 0.4120(14) 0.0316(9) 0.9119(10) 0.033(5) Uani 0.236(4) 1 d D U P A 2
H0A H 0.410189 0.078700 0.862444 0.050 Uiso 0.236(4) 1 calc GR . P A 2
H0B H 0.480776 0.020942 0.932631 0.050 Uiso 0.236(4) 1 calc GR . P A 2
H0C H 0.362899 0.045821 0.944850 0.050 Uiso 0.236(4) 1 calc GR . P A 2
C1AA C 0.4871(15) -0.0881(16) 0.8491(13) 0.018(7) Uani 0.236(4) 1 d D U P A 2
H1AA H 0.461673 -0.113456 0.818433 0.028 Uiso 0.236(4) 1 calc GR . P A 2
H1AB H 0.539243 -0.127727 0.883303 0.028 Uiso 0.236(4) 1 calc GR . P A 2
H1AC H 0.516994 -0.036129 0.816846 0.028 Uiso 0.236(4) 1 calc GR . P A 2
C2AA C 0.0352(12) -0.0692(13) 0.8662(12) 0.034(6) Uani 0.260(8) 1 d D U P A 2
H2AA H 0.010508 -0.009168 0.845237 0.051 Uiso 0.260(8) 1 calc GR . P A 2
H2AB H -0.017288 -0.101935 0.899140 0.051 Uiso 0.260(8) 1 calc GR . P A 2
H2AC H 0.049999 -0.087220 0.825746 0.051 Uiso 0.260(8) 1 calc GR . P A 2
Si0A Si 0.1534(5) -0.0869(4) 0.9204(3) 0.0181(17) Uani 0.260(8) 1 d D U P A 2
C3AA C 0.1661(17) -0.2039(9) 0.9758(11) 0.057(7) Uani 0.260(8) 1 d D U P A 2
H3AA H 0.225151 -0.229284 0.957779 0.086 Uiso 0.260(8) 1 calc GR . P A 2
H3AB H 0.104104 -0.226742 0.970247 0.086 Uiso 0.260(8) 1 calc GR . P A 2
H3AC H 0.175527 -0.216862 1.028549 0.086 Uiso 0.260(8) 1 calc GR . P A 2
C02D C 0.1285(14) -0.0326(13) 0.9838(10) 0.043(6) Uani 0.260(8) 1 d D U P A 2
H02 H 0.193471 -0.027707 1.002950 0.065 Uiso 0.260(8) 1 calc GR . P A 2
H2EA H 0.085398 -0.065255 1.025518 0.065 Uiso 0.260(8) 1 calc GR . P A 2
H3EA H 0.093672 0.023820 0.956205 0.065 Uiso 0.260(8) 1 calc GR . P A 2


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 2.3818(11) . ?
Fe1 S2 2.3562(11) . ?
Fe1 N1 1.917(3) . ?
Fe1 N2 1.931(3) . ?
Fe2 S4 2.3659(11) . ?
Fe2 S5 2.3635(11) . ?
Fe2 N3 1.928(3) . ?
Fe2 N4 1.936(3) . ?
K2 S4 3.6013(13) . ?
K2 S6 3.2692(14) . ?
K2 O00J 2.737(3) . ?
K2 O00K 2.799(3) . ?
K2 O00L 2.850(3) . ?
K2 O00P 2.862(3) . ?
K2 O00R 2.840(3) . ?
K2 O00T 2.830(3) . ?
K1 S1 3.7036(13) . ?
K1 S3 3.2415(14) . ?
K1 O00M 2.767(3) . ?
K1 O00N 2.780(3) . ?
K1 O00O 2.793(3) . ?
K1 O00Q 2.845(3) . ?
K1 O00S 2.884(3) . ?
K1 O00U 2.863(3) . ?
S1 C1 1.736(4) . ?
S2 C1 1.733(4) . ?
S4 C2 1.737(4) . ?
S3 C1 1.663(4) . ?
S6 C2 1.664(4) . ?
S5 C2 1.728(4) . ?
Si0B N3 1.731(3) . ?
Si0B C01M 1.870(4) . ?
Si0B C01X 1.867(4) . ?
Si0B C01Z 1.870(4) . ?
Si0C N3 1.735(3) . ?
Si0C C014 1.878(4) . ?
Si0C C01W 1.876(4) . ?
Si0C C021 1.878(4) . ?
Si0D N1 1.727(3) . ?
Si0D C01K 1.875(4) . ?
Si0D C01L 1.882(4) . ?
Si0D C023 1.869(4) . ?
Si0E N1 1.725(3) . ?
Si0E C01Y 1.879(4) . ?
Si0E C022 1.862(4) . ?
Si0E C025 1.879(5) . ?
Si0F N4 1.727(3) . ?
Si0F C01U 1.877(4) . ?
Si0F C020 1.884(4) . ?
Si0F C024 1.854(5) . ?
Si0G N4 1.743(3) . ?
Si0G C01E 1.862(4) . ?
Si0G C01P 1.862(4) . ?
Si0G C01S 1.876(4) . ?
Si0H N2 1.723(4) . ?
Si0H C028 1.865(6) . ?
Si0H C029 1.893(6) . ?
Si0H C02C 1.879(6) . ?
Si0I N2 1.770(3) . ?
Si0I C027 1.830(7) . ?
Si0I C02A 1.872(6) . ?
Si0I C02B 1.870(5) . ?
O00J C015 1.431(4) . ?
O00J C019 1.423(4) . ?
O00K C01T 1.413(5) . ?
O00K C01V 1.426(5) . ?
O00L C01B 1.431(4) . ?
O00L C01N 1.429(5) . ?
O00M C01G 1.427(4) . ?
O00M C01H 1.423(5) . ?
O00N C017 1.413(5) . ?
O00N C01A 1.426(5) . ?
O00O C01D 1.416(4) . ?
O00O C01O 1.414(5) . ?
O00P C00Z 1.413(4) . ?
O00P C010 1.420(4) . ?
O00Q C013 1.427(4) . ?
O00Q C01C 1.419(5) . ?
O00R C018 1.422(5) . ?
O00R C01R 1.438(5) . ?
O00S C01I 1.431(5) . ?
O00S C01Q 1.422(5) . ?
O00T C016 1.428(4) . ?
O00T C01J 1.423(4) . ?
O00U C01F 1.427(5) . ?
O00U C026 1.415(5) . ?
N2 Si0J 1.692(6) . ?
N2 Si0A 1.765(7) . ?
C00Z C016 1.495(5) . ?
C010 C015 1.499(6) . ?
C013 C01H 1.489(6) . ?
C017 C01Q 1.484(6) . ?
C018 C01J 1.495(6) . ?
C019 C01B 1.490(6) . ?
C01A C01C 1.483(5) . ?
C01D C01I 1.497(6) . ?
C01F C01G 1.491(6) . ?
C01N C01V 1.499(5) . ?
C01O C026 1.506(6) . ?
C01R C01T 1.487(6) . ?
Si0J C0AA 1.893(14) . ?
Si0J C0 1.832(14) . ?
Si0J C1AA 1.878(15) . ?
C2AA Si0A 1.859(13) . ?
Si0A C3AA 1.871(14) . ?
Si0A C02D 1.865(14) . ?

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 75.80(4) . . ?
N1 Fe1 S1 107.60(10) . . ?
N1 Fe1 S2 112.90(10) . . ?
N1 Fe1 N2 121.01(13) . . ?
N2 Fe1 S1 119.70(10) . . ?
N2 Fe1 S2 111.27(10) . . ?
S5 Fe2 S4 75.96(4) . . ?
N3 Fe2 S4 114.39(9) . . ?
N3 Fe2 S5 107.67(10) . . ?
N3 Fe2 N4 119.54(13) . . ?
N4 Fe2 S4 111.17(10) . . ?
N4 Fe2 S5 120.42(10) . . ?
S6 K2 S4 51.19(3) . . ?
O00J K2 S4 86.21(6) . . ?
O00J K2 S6 89.51(6) . . ?
O00J K2 O00K 119.60(8) . . ?
O00J K2 O00L 60.38(8) . . ?
O00J K2 O00P 60.71(7) . . ?
O00J K2 O00R 165.92(8) . . ?
O00J K2 O00T 119.81(8) . . ?
O00K K2 S4 75.71(6) . . ?
O00K K2 S6 117.99(7) . . ?
O00K K2 O00L 59.47(7) . . ?
O00K K2 O00P 162.70(8) . . ?
O00K K2 O00R 59.51(7) . . ?
O00K K2 O00T 118.73(8) . . ?
O00L K2 S4 76.75(6) . . ?
O00L K2 S6 122.09(6) . . ?
O00L K2 O00P 116.23(8) . . ?
O00P K2 S4 120.76(6) . . ?
O00P K2 S6 78.92(6) . . ?
O00R K2 S4 106.35(6) . . ?
O00R K2 S6 103.27(6) . . ?
O00R K2 O00L 115.49(8) . . ?
O00R K2 O00P 115.45(8) . . ?
O00T K2 S4 121.57(6) . . ?
O00T K2 S6 75.89(6) . . ?
O00T K2 O00L 161.42(8) . . ?
O00T K2 O00P 59.23(8) . . ?
O00T K2 O00R 59.23(8) . . ?
S3 K1 S1 50.64(3) . . ?
O00M K1 S1 86.50(6) . . ?
O00M K1 S3 104.33(6) . . ?
O00M K1 O00N 118.85(8) . . ?
O00M K1 O00O 119.71(8) . . ?
O00M K1 O00Q 59.80(8) . . ?
O00M K1 O00S 158.53(8) . . ?
O00M K1 O00U 60.07(8) . . ?
O00N K1 S1 119.51(6) . . ?
O00N K1 S3 69.46(6) . . ?
O00N K1 O00O 117.92(8) . . ?
O00N K1 O00Q 59.30(8) . . ?
O00N K1 O00S 58.84(8) . . ?
O00N K1 O00U 164.40(9) . . ?
O00O K1 S1 82.73(6) . . ?
O00O K1 S3 112.86(6) . . ?
O00O K1 O00Q 156.42(8) . . ?
O00O K1 O00S 59.18(8) . . ?
O00O K1 O00U 59.74(8) . . ?
O00Q K1 S1 119.79(6) . . ?
O00Q K1 S3 88.70(6) . . ?
O00Q K1 O00S 111.73(8) . . ?
O00Q K1 O00U 115.82(8) . . ?
O00S K1 S1 113.63(6) . . ?
O00S K1 S3 94.73(6) . . ?
O00U K1 S1 76.03(6) . . ?
O00U K1 S3 126.12(7) . . ?
O00U K1 O00S 115.69(8) . . ?
Fe1 S1 K1 151.56(4) . . ?
C1 S1 Fe1 84.62(13) . . ?
C1 S1 K1 81.62(12) . . ?
C1 S2 Fe1 85.47(13) . . ?
Fe2 S4 K2 164.99(4) . . ?
C2 S4 Fe2 84.68(13) . . ?
C2 S4 K2 86.31(13) . . ?
C1 S3 K1 98.44(14) . . ?
C2 S6 K2 99.12(14) . . ?
C2 S5 Fe2 84.97(13) . . ?
N3 Si0B C01M 109.63(17) . . ?
N3 Si0B C01X 112.44(18) . . ?
N3 Si0B C01Z 115.58(18) . . ?
C01X Si0B C01M 105.7(2) . . ?
C01X Si0B C01Z 107.5(2) . . ?
C01Z Si0B C01M 105.3(2) . . ?
N3 Si0C C014 113.94(17) . . ?
N3 Si0C C01W 111.13(18) . . ?
N3 Si0C C021 112.39(17) . . ?
C01W Si0C C014 107.0(2) . . ?
C01W Si0C C021 108.1(2) . . ?
C021 Si0C C014 103.80(19) . . ?
N1 Si0D C01K 112.79(18) . . ?
N1 Si0D C01L 110.41(18) . . ?
N1 Si0D C023 110.63(18) . . ?
C01K Si0D C01L 108.01(19) . . ?
C023 Si0D C01K 105.7(2) . . ?
C023 Si0D C01L 109.2(2) . . ?
N1 Si0E C01Y 113.40(18) . . ?
N1 Si0E C022 110.44(19) . . ?
N1 Si0E C025 111.26(19) . . ?
C01Y Si0E C025 105.9(2) . . ?
C022 Si0E C01Y 106.2(2) . . ?
C022 Si0E C025 109.4(2) . . ?
N4 Si0F C01U 112.21(18) . . ?
N4 Si0F C020 112.66(19) . . ?
N4 Si0F C024 114.66(18) . . ?
C01U Si0F C020 106.7(2) . . ?
C024 Si0F C01U 105.1(2) . . ?
C024 Si0F C020 104.8(2) . . ?
N4 Si0G C01E 112.53(17) . . ?
N4 Si0G C01P 112.10(18) . . ?
N4 Si0G C01S 112.59(19) . . ?
C01E Si0G C01P 104.4(2) . . ?
C01E Si0G C01S 107.0(2) . . ?
C01P Si0G C01S 107.6(2) . . ?
N2 Si0H C028 111.8(3) . . ?
N2 Si0H C029 115.4(2) . . ?
N2 Si0H C02C 110.9(3) . . ?
C028 Si0H C029 103.2(3) . . ?
C028 Si0H C02C 109.9(3) . . ?
C02C Si0H C029 105.2(3) . . ?
N2 Si0I C027 115.8(3) . . ?
N2 Si0I C02A 113.2(2) . . ?
N2 Si0I C02B 110.2(2) . . ?
C027 Si0I C02A 102.0(3) . . ?
C027 Si0I C02B 105.6(3) . . ?
C02B Si0I C02A 109.5(3) . . ?
C015 O00J K2 119.0(2) . . ?
C019 O00J K2 118.5(2) . . ?
C019 O00J C015 112.2(3) . . ?
C01T O00K K2 118.5(2) . . ?
C01T O00K C01V 112.2(3) . . ?
C01V O00K K2 118.1(2) . . ?
C01B O00L K2 110.0(2) . . ?
C01N O00L K2 112.5(2) . . ?
C01N O00L C01B 111.2(3) . . ?
C01G O00M K1 118.6(2) . . ?
C01H O00M K1 116.8(2) . . ?
C01H O00M C01G 111.1(3) . . ?
C017 O00N K1 120.7(2) . . ?
C017 O00N C01A 112.9(3) . . ?
C01A O00N K1 119.5(2) . . ?
C01D O00O K1 118.8(2) . . ?
C01O O00O K1 118.1(2) . . ?
C01O O00O C01D 111.8(3) . . ?
C00Z O00P K2 112.7(2) . . ?
C00Z O00P C010 111.7(3) . . ?
C010 O00P K2 106.9(2) . . ?
C013 O00Q K1 113.9(2) . . ?
C01C O00Q K1 109.3(2) . . ?
C01C O00Q C013 112.2(3) . . ?
C018 O00R K2 112.0(2) . . ?
C018 O00R C01R 112.3(3) . . ?
C01R O00R K2 110.8(2) . . ?
C01I O00S K1 113.6(2) . . ?
C01Q O00S K1 108.3(2) . . ?
C01Q O00S C01I 111.9(3) . . ?
C016 O00T K2 116.9(2) . . ?
C01J O00T K2 117.4(2) . . ?
C01J O00T C016 112.9(3) . . ?
C01F O00U K1 106.6(2) . . ?
C026 O00U K1 108.3(2) . . ?
C026 O00U C01F 112.9(3) . . ?
Si0B N3 Fe2 112.24(16) . . ?
Si0B N3 Si0C 125.88(18) . . ?
Si0C N3 Fe2 120.80(17) . . ?
Si0D N1 Fe1 118.03(17) . . ?
Si0E N1 Fe1 118.12(17) . . ?
Si0E N1 Si0D 122.35(18) . . ?
Si0F N4 Fe2 126.05(18) . . ?
Si0F N4 Si0G 119.58(18) . . ?
Si0G N4 Fe2 113.39(17) . . ?
Si0H N2 Fe1 121.93(18) . . ?
Si0H N2 Si0I 117.33(19) . . ?
Si0I N2 Fe1 120.74(17) . . ?
Si0J N2 Fe1 115.0(2) . . ?
Si0J N2 Si0A 122.2(3) . . ?
Si0A N2 Fe1 119.9(3) . . ?
O00P C00Z C016 108.9(3) . . ?
O00P C010 C015 109.4(3) . . ?
S6 C2 S4 122.5(2) . . ?
S6 C2 S5 123.2(2) . . ?
S5 C2 S4 114.3(2) . . ?
S2 C1 S1 114.1(2) . . ?
S3 C1 S1 123.9(2) . . ?
S3 C1 S2 122.0(2) . . ?
O00Q C013 C01H 108.8(3) . . ?
O00J C015 C010 108.6(3) . . ?
O00T C016 C00Z 108.4(3) . . ?
O00N C017 C01Q 109.5(3) . . ?
O00R C018 C01J 108.1(3) . . ?
O00J C019 C01B 108.9(3) . . ?
O00N C01A C01C 108.9(3) . . ?
O00L C01B C019 108.4(3) . . ?
O00Q C01C C01A 108.9(3) . . ?
O00O C01D C01I 109.5(3) . . ?
O00U C01F C01G 108.3(3) . . ?
O00M C01G C01F 108.7(3) . . ?
O00M C01H C013 108.3(3) . . ?
O00S C01I C01D 109.2(3) . . ?
O00T C01J C018 108.5(3) . . ?
O00L C01N C01V 108.1(3) . . ?
O00O C01O C026 108.7(3) . . ?
O00S C01Q C017 109.1(3) . . ?
O00R C01R C01T 108.5(3) . . ?
O00K C01T C01R 108.7(3) . . ?
O00K C01V C01N 108.9(3) . . ?
Si0E C01Y K1 142.3(2) . 1_455 ?
O00U C026 C01O 108.0(4) . . ?
N2 Si0J C0AA 111.1(7) . . ?
N2 Si0J C0 116.8(7) . . ?
N2 Si0J C1AA 111.8(8) . . ?
C0 Si0J C0AA 106.2(9) . . ?
C0 Si0J C1AA 103.9(9) . . ?
C1AA Si0J C0AA 106.4(10) . . ?
N2 Si0A C2AA 114.8(8) . . ?
N2 Si0A C3AA 110.1(8) . . ?
N2 Si0A C02D 111.4(7) . . ?
C2AA Si0A C3AA 102.3(9) . . ?
C2AA Si0A C02D 107.8(9) . . ?
C02D Si0A C3AA 110.1(9) . . ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FeIII_2S2_2
_database_code_depnum_ccdc_archive 'CCDC 2097907'
loop_
_audit_author_name
_audit_author_address
'Schneider C.'
;Philipps university Marburg
Germany
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20

loop_
_audit_author_email
christian.schneider@chemie.uni-marburg.de
gunnar.werncke@chemie.uni-marburg.de
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C50 H125 Fe2 K2 N4 O12.50 S2 Si8'
_chemical_formula_moiety         
'C24 H72 Fe2 N4 S2 Si8, 2(C12 H24 K O6), 0.5(C4 H10 O)'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_chemical_formula_weight         1461.27
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2287(5)
_cell_length_b                   13.8939(6)
_cell_length_c                   24.4874(10)
_cell_angle_alpha                96.877(2)
_cell_angle_beta                 100.9140(10)
_cell_angle_gamma                102.872(2)
_cell_volume                     3925.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.98
_exptl_crystal_description       rhombohedral
_exptl_crystal_colour            'clear red'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.359
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_T_max  0.7458
_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_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.787
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            123101
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         29.008
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20844
_reflns_number_gt                16385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+2.4835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         20844
_refine_ls_number_parameters     772
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_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_extinction_coef       .

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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_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_
_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_
_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) . ?

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) . . ?


