# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_68
_database_code_depnum_ccdc_archive 'CCDC 2165178'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University Tuebingen
Germany
;
_audit_update_record             
;
2022-04-07 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H112 Fe8 Ge8 Na6 O46, C24 H48 Na O6'
_chemical_formula_sum            'C112 H160 Fe8 Ge8 Na7 O52'
_chemical_formula_weight         3526.84
_chemical_melting_point          ?
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.6543(17)
_cell_length_b                   19.469(3)
_cell_length_c                   23.229(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7079.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.206
_cell_measurement_theta_min      2.420
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1198 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8123.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3578
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0360
-1.00 -1.00 0.00 0.0340
-1.00 1.00 2.00 0.0520
1.00 -1.00 0.00 0.0390
-1.00 1.00 0.00 0.0350
0.00 1.00 -1.00 0.0840
0.00 -1.00 1.00 0.0680

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73698
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3402
_reflns_number_total             3983
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+106.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O301-C303 = O301-C304
 2.34 with sigma of 0.04
 C103-C102
 1.54 with sigma of 0.02
 C103-C103_$1
 1.54 with sigma of 0.02
 C302-C303 = C303-C304 = C304-C305
 1.54 with sigma of 0.02
 C302-C304 = C302-C305 = C303-C305
 2.34 with sigma of 0.04
 H30J-H30J_$3
 0.4 with sigma of 0.02
 O301-C302 \\sim O301-C305
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O201) \\sim Ueq, Uanis(C205) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C308) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O301, C302, C303, C304, C305
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O14(0.5) O16(0.5) O16A(0.5) O24(0.5) O26(0.5) O26A(0.5) C13(0.5)
 C15(0.5) C15A(0.5) C23(0.5) C25(0.5) C25A(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 H10D(0.5) C302(0.5) H30A(0.5) H30B(0.5) C303(0.5) H30C(0.5) H30D(0.5)
 H30E(0.5) H30F(0.5) H30G(0.5) H30H(0.5) C307(0.5) H30I(0.5) H30J(0.5)
 C308(0.5) H30K(0.5) H30L(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C103(H10C,H10D), C202(H20A,H20B), C203(H20C,H20D), C204(H20E,
 H20F), C205(H20G,H20H), C207(H20I,H20J), C208(H20K,H20L), C302(H30A,H30B),
 C303(H30C,H30D), C304(H30E,H30F), C305(H30G,H30H), C307(H30I,H30J), C308(H30K,
 H30L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ge1 Ge 0.42020(5) 0.5000 0.42007(3) 0.0246(2) Uani 1 2 d S T P A .
Ge2 Ge 0.41621(5) 0.58825(4) 0.5000 0.0263(2) Uani 1 2 d S T P A .
Fe1 Fe 0.32911(8) 0.5000 0.33428(5) 0.0325(3) Uani 1 2 d S T P . .
Fe2 Fe 0.32926(7) 0.69295(6) 0.5000 0.0279(3) Uani 1 2 d S T P . .
Na1 Na 0.1182(3) 0.5000 0.5000 0.0440(12) Uani 1 4 d S T P . .
Na2 Na 0.5000 0.72713(19) 0.69357(15) 0.0440(9) Uani 1 2 d S T P . .
O12 O 0.2006(7) 0.5000 0.2445(5) 0.105(4) Uani 1 2 d S T P . .
O14 O 0.1995(6) 0.4738(6) 0.4217(5) 0.065(4) Uani 0.5 1 d . . P . .
O16 O 0.4433(7) 0.6048(5) 0.2873(5) 0.057(3) Uani 0.5 1 d . . P A 2
O16A O 0.3832(8) 0.6407(6) 0.3132(6) 0.076(4) Uani 0.5 1 d . . P B 1
O22 O 0.2521(6) 0.8289(4) 0.5000 0.076(3) Uani 1 2 d S T P . .
O24 O 0.1738(6) 0.6140(5) 0.5208(4) 0.056(3) Uani 0.5 1 d . . P . .
O26 O 0.4362(7) 0.7296(6) 0.5974(5) 0.059(3) Uani 0.5 1 d . . P C 1
O26A O 0.3851(7) 0.7017(5) 0.6215(4) 0.047(2) Uani 0.5 1 d . . P C 2
O101 O 0.0000 0.5000 0.4335(6) 0.057(3) Uani 1 4 d S T P . .
O201 O 0.6046(6) 0.7538(4) 0.7639(3) 0.114(3) Uani 1 1 d . U . . .
O206 O 0.5000 0.8474(4) 0.6685(4) 0.061(2) Uani 1 2 d S T P C .
C11 C 0.2532(7) 0.5000 0.2790(5) 0.058(3) Uani 1 2 d S T P . .
C13 C 0.2534(8) 0.4838(6) 0.3863(6) 0.040(4) Uani 0.5 1 d . . P . .
C15 C 0.4007(10) 0.5628(7) 0.3060(6) 0.039(3) Uani 0.5 1 d . U P A 2
C15A C 0.3623(10) 0.5857(8) 0.3232(7) 0.047(3) Uani 0.5 1 d . U P B 1
C21 C 0.2819(6) 0.7748(5) 0.5000 0.043(2) Uani 1 2 d S T P . .
C23 C 0.2374(8) 0.6435(6) 0.5121(5) 0.036(4) Uani 0.5 1 d . U P A .
C25 C 0.3948(10) 0.7142(8) 0.5578(7) 0.036(3) Uani 0.5 1 d . . P C 1
C25A C 0.3621(10) 0.6966(7) 0.5737(7) 0.035(3) Uani 0.5 1 d . . P C 2
C102 C 0.0000 0.4393(8) 0.3980(6) 0.079(4) Uani 1 2 d DS TU P A .
H10A H -0.0513 0.4112 0.4062 0.095 Uiso 0.5 1 calc R U P . .
H10B H 0.0513 0.4112 0.4062 0.095 Uiso 0.5 1 calc R U P . .
C103 C 0.0000 0.4616(5) 0.3372(8) 0.180(14) Uani 1 2 d DS T P . .
H10C H -0.0513 0.4439 0.3172 0.216 Uiso 0.5 1 calc R U P A .
H10D H 0.0513 0.4439 0.3172 0.216 Uiso 0.5 1 calc R U P . .
C202 C 0.6365(10) 0.8176(6) 0.7806(6) 0.117(5) Uani 1 1 d . . . . .
H20A H 0.5909 0.8528 0.7788 0.140 Uiso 1 1 calc R U . . .
H20B H 0.6837 0.8318 0.7549 0.140 Uiso 1 1 calc R U . . .
C203 C 0.6674(8) 0.8098(6) 0.8398(5) 0.094(4) Uani 1 1 d . . . . .
H20C H 0.6212 0.8192 0.8678 0.113 Uiso 1 1 calc R U . . .
H20D H 0.7156 0.8414 0.8475 0.113 Uiso 1 1 calc R U . . .
C204 C 0.6954(9) 0.7377(6) 0.8434(5) 0.108(4) Uani 1 1 d . . . . .
H20E H 0.7555 0.7327 0.8308 0.129 Uiso 1 1 calc R U . . .
H20F H 0.6897 0.7199 0.8831 0.129 Uiso 1 1 calc R U . . .
C205 C 0.6368(11) 0.7021(7) 0.8039(6) 0.132(5) Uani 1 1 d . U . . .
H20G H 0.6674 0.6655 0.7827 0.158 Uiso 1 1 calc R U . . .
H20H H 0.5890 0.6811 0.8255 0.158 Uiso 1 1 calc R U . . .
C207 C 0.4274(6) 0.8786(5) 0.6426(4) 0.072(3) Uani 1 1 d . . . . .
H20I H 0.4128 0.9220 0.6624 0.087 Uiso 1 1 calc R U . C .
H20J H 0.3775 0.8475 0.6442 0.087 Uiso 1 1 calc R U . . .
C208 C 0.4535(6) 0.8923(6) 0.5803(4) 0.084(3) Uani 1 1 d . . . . .
H20K H 0.4312 0.8559 0.5546 0.100 Uiso 1 1 calc R U . . .
H20L H 0.4312 0.9372 0.5671 0.100 Uiso 1 1 calc R U . . .
Na00 Na 0.0000 1.0000 0.5000 0.085(4) Uani 1 8 d S T P . .
O301 O 0.1018(7) 1.0000 0.5730(7) 0.118(4) Uani 1 2 d DS TU P . .
O306 O 0.0000 0.8749(6) 0.5000 0.066(3) Uani 1 4 d S T P . .
C302 C 0.0988(14) 0.974(2) 0.6282(12) 0.196(17) Uani 0.5 1 d D U P . .
H30A H 0.0529 0.9389 0.6323 0.236 Uiso 0.5 1 calc R U P . .
H30B H 0.0908 1.0101 0.6572 0.236 Uiso 0.5 1 calc R U P . .
C303 C 0.1872(15) 0.9409(17) 0.6325(15) 0.193(13) Uani 0.5 1 d D U P . .
H30C H 0.1915 0.8984 0.6093 0.232 Uiso 0.5 1 calc R U P . .
H30D H 0.2032 0.9310 0.6729 0.232 Uiso 0.5 1 calc R U P . .
C304 C 0.2413(13) 1.0000 0.6067(12) 0.188(10) Uani 1 2 d DS TU P . .
H30E H 0.2392 1.0430 0.6294 0.226 Uiso 0.5 1 calc R U P . .
H30F H 0.3010 0.9869 0.5980 0.226 Uiso 0.5 1 calc R U P . .
C305 C 0.1843(13) 1.0000 0.5558(9) 0.222(11) Uani 1 2 d DS TU P . .
H30G H 0.1957 1.0412 0.5320 0.266 Uiso 0.5 1 calc R U P . .
H30H H 0.1957 0.9588 0.5320 0.266 Uiso 0.5 1 calc R U P . .
C307 C 0.0396(6) 0.8323(10) 0.5429(8) 0.085(6) Uani 0.5 1 d . . P . .
H30I H 0.1009 0.8442 0.5467 0.102 Uiso 0.5 1 calc R U P . .
H30J H 0.0117 0.8394 0.5807 0.102 Uiso 0.5 1 calc DR U P . .
C308 C 0.0310(15) 0.7658(11) 0.5260(8) 0.099(8) Uani 0.5 1 d . U P . .
H30K H 0.0790 0.7378 0.5409 0.119 Uiso 0.5 1 calc R U P . .
H30L H -0.0232 0.7464 0.5409 0.119 Uiso 0.5 1 calc R U P . .


_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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 Ge1 2.4983(16) 2_665 ?
Ge1 Ge2 2.5305(8) . ?
Ge1 Ge2 2.5305(8) 11_565 ?
Ge1 Fe1 2.4505(14) . ?
Ge2 Ge1 2.5305(8) 10_556 ?
Ge2 Ge2 2.6232(16) 3_656 ?
Ge2 Fe2 2.4510(14) . ?
Fe1 C11 1.750(10) . ?
Fe1 C13 1.721(14) . ?
Fe1 C13 1.721(14) 11_565 ?
Fe1 C15 1.784(14) 11_565 ?
Fe1 C15 1.784(14) . ?
Fe1 C15A 1.767(16) . ?
Fe1 C15A 1.767(16) 11_565 ?
Fe2 C21 1.758(9) . ?
Fe2 C23 1.753(12) . ?
Fe2 C23 1.753(12) 10_556 ?
Fe2 C25 1.739(15) 10_556 ?
Fe2 C25 1.739(15) . ?
Fe2 C25A 1.789(17) . ?
Fe2 C25A 1.789(17) 10_556 ?
Na1 Na1 3.699(10) 9_566 ?
Na1 O14 2.278(11) 10_556 ?
Na1 O14 2.278(11) 4_566 ?
Na1 O14 2.278(11) 11_565 ?
Na1 O14 2.278(11) . ?
Na1 O24 2.433(9) 11_565 ?
Na1 O24 2.433(9) . ?
Na1 O24 2.433(9) 4_566 ?
Na1 O24 2.433(9) 10_556 ?
Na1 O101 2.410(9) 9_566 ?
Na1 O101 2.410(9) . ?
Na2 O16 2.580(11) 10_556 ?
Na2 O16 2.580(11) 3_656 ?
Na2 O16A 2.490(12) 3_656 ?
Na2 O16A 2.490(12) 10_556 ?
Na2 O26 2.447(11) . ?
Na2 O26 2.447(11) 12_655 ?
Na2 O26A 2.506(10) . ?
Na2 O26A 2.506(10) 12_655 ?
Na2 O201 2.371(8) 12_655 ?
Na2 O201 2.371(8) . ?
Na2 O206 2.412(8) . ?
O12 C11 1.149(13) . ?
O14 O14 1.02(2) 11_565 ?
O14 C13 1.195(16) . ?
O14 C13 1.439(16) 11_565 ?
O16 Na2 2.579(11) 10_556 ?
O16 O16 1.77(2) 12_655 ?
O16 C15 1.141(16) . ?
O16A Na2 2.490(12) 10_556 ?
O16A C15A 1.142(18) . ?
O22 C21 1.151(12) . ?
O24 O24 0.96(2) 10_556 ?
O24 C23 1.166(14) . ?
O24 C23 1.379(15) 10_556 ?
O26 C25 1.165(17) . ?
O26A C25A 1.172(18) . ?
O101 Na1 2.410(9) 9_566 ?
O101 C102 1.441(15) . ?
O101 C102 1.440(15) 2_565 ?
O201 C202 1.393(13) . ?
O201 C205 1.458(15) . ?
O206 C207 1.422(10) 12_655 ?
O206 C207 1.422(10) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.478(16) . ?
C103 C103 1.496(19) 2_565 ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C202 C203 1.466(15) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C203 C204 1.472(16) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C204 C205 1.472(16) . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
C207 C208 1.527(13) . ?
C208 C208 1.46(2) 12_655 ?
C208 H20K 0.9900 . ?
C208 H20L 0.9900 . ?
Na00 O301 2.327(13) 10_556 ?
Na00 O301 2.327(13) 9_576 ?
Na00 O301 2.327(13) 2_575 ?
Na00 O301 2.327(13) . ?
Na00 O306 2.435(11) 9_576 ?
Na00 O306 2.435(11) . ?
O301 C302 1.38(2) . ?
O301 C302 1.38(2) 11_575 ?
O301 C305 1.352(18) . ?
O306 C307 1.438(19) 10_556 ?
O306 C307 1.438(19) . ?
O306 C307 1.438(19) 3_556 ?
O306 C307 1.438(19) 12 ?
C302 H30A 0.9900 . ?
C302 H30B 0.9900 . ?
C302 C303 1.526(19) . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C303 C304 1.549(18) . ?
C304 H30E 0.9900 . ?
C304 H30F 0.9900 . ?
C304 C305 1.482(18) . ?
C305 H30G 0.9900 . ?
C305 H30H 0.9900 . ?
C307 H30I 0.9900 . ?
C307 H30J 0.9900 . ?
C307 C308 1.36(3) . ?
C308 C308 1.21(4) 10_556 ?
C308 H30K 0.9900 . ?
C308 H30L 0.9900 . ?

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
Ge1 Ge1 Ge2 91.42(3) 2_665 11_565 ?
Ge1 Ge1 Ge2 91.42(3) 2_665 . ?
Ge2 Ge1 Ge2 85.53(4) 11_565 . ?
Fe1 Ge1 Ge1 125.58(4) . 2_665 ?
Fe1 Ge1 Ge2 125.62(3) . 11_565 ?
Fe1 Ge1 Ge2 125.62(3) . . ?
Ge1 Ge2 Ge1 94.40(4) . 10_556 ?
Ge1 Ge2 Ge2 88.59(3) . 3_656 ?
Ge1 Ge2 Ge2 88.59(3) 10_556 3_656 ?
Fe2 Ge2 Ge1 125.33(3) . 10_556 ?
Fe2 Ge2 Ge1 125.34(3) . . ?
Fe2 Ge2 Ge2 123.73(3) . 3_656 ?
C11 Fe1 Ge1 172.8(4) . . ?
C11 Fe1 C15 99.0(5) . . ?
C11 Fe1 C15 99.0(5) . 11_565 ?
C11 Fe1 C15A 95.3(5) . . ?
C11 Fe1 C15A 95.3(5) . 11_565 ?
C13 Fe1 Ge1 80.2(4) . . ?
C13 Fe1 Ge1 80.2(4) 11_565 . ?
C13 Fe1 C11 92.7(5) . . ?
C13 Fe1 C11 92.7(5) 11_565 . ?
C13 Fe1 C13 21.1(7) 11_565 . ?
C13 Fe1 C15 144.7(6) 11_565 11_565 ?
C13 Fe1 C15 124.4(6) 11_565 . ?
C13 Fe1 C15 144.7(6) . . ?
C13 Fe1 C15 124.4(6) . 11_565 ?
C13 Fe1 C15A 118.6(7) . . ?
C13 Fe1 C15A 97.6(7) . 11_565 ?
C13 Fe1 C15A 97.6(7) 11_565 . ?
C13 Fe1 C15A 118.5(7) 11_565 11_565 ?
C15 Fe1 Ge1 86.2(4) . . ?
C15 Fe1 Ge1 86.2(4) 11_565 . ?
C15 Fe1 C15 86.6(10) . 11_565 ?
C15A Fe1 Ge1 87.0(5) 11_565 . ?
C15A Fe1 Ge1 87.0(5) . . ?
C15A Fe1 C15A 141.7(11) . 11_565 ?
C21 Fe2 Ge2 171.2(3) . . ?
C21 Fe2 C25A 94.9(5) . 10_556 ?
C21 Fe2 C25A 94.9(5) . . ?
C23 Fe2 Ge2 90.0(3) . . ?
C23 Fe2 Ge2 90.0(3) 10_556 . ?
C23 Fe2 C21 98.7(5) . . ?
C23 Fe2 C21 98.7(5) 10_556 . ?
C23 Fe2 C23 18.4(8) 10_556 . ?
C23 Fe2 C25A 96.0(6) 10_556 10_556 ?
C23 Fe2 C25A 96.0(6) . . ?
C23 Fe2 C25A 114.2(6) 10_556 . ?
C23 Fe2 C25A 114.2(6) . 10_556 ?
C25 Fe2 Ge2 82.5(5) . . ?
C25 Fe2 Ge2 82.5(5) 10_556 . ?
C25 Fe2 C21 91.9(5) . . ?
C25 Fe2 C21 91.9(5) 10_556 . ?
C25 Fe2 C23 137.5(7) 10_556 . ?
C25 Fe2 C23 119.4(7) 10_556 10_556 ?
C25 Fe2 C23 137.5(7) . 10_556 ?
C25 Fe2 C23 119.4(7) . . ?
C25 Fe2 C25 101.1(12) 10_556 . ?
C25A Fe2 Ge2 82.7(4) 10_556 . ?
C25A Fe2 Ge2 82.7(4) . . ?
C25A Fe2 C25A 146.3(10) . 10_556 ?
O14 Na1 Na1 124.0(3) 11_565 9_566 ?
O14 Na1 Na1 124.0(3) . 9_566 ?
O14 Na1 Na1 124.0(3) 10_556 9_566 ?
O14 Na1 Na1 124.0(3) 4_566 9_566 ?
O14 Na1 O14 25.9(6) 4_566 10_556 ?
O14 Na1 O14 25.9(6) . 11_565 ?
O14 Na1 O14 112.0(6) 10_556 11_565 ?
O14 Na1 O14 105.9(6) 10_556 . ?
O14 Na1 O14 105.9(6) 4_566 11_565 ?
O14 Na1 O14 112.0(6) 4_566 . ?
O14 Na1 O24 55.8(4) 4_566 . ?
O14 Na1 O24 99.3(4) 4_566 4_566 ?
O14 Na1 O24 75.7(4) 11_565 . ?
O14 Na1 O24 81.1(4) 10_556 . ?
O14 Na1 O24 99.3(4) 11_565 11_565 ?
O14 Na1 O24 99.3(4) . . ?
O14 Na1 O24 81.1(4) . 10_556 ?
O14 Na1 O24 55.8(4) 10_556 11_565 ?
O14 Na1 O24 75.7(4) 10_556 4_566 ?
O14 Na1 O24 99.3(4) 10_556 10_556 ?
O14 Na1 O24 81.1(4) 11_565 4_566 ?
O14 Na1 O24 55.8(4) . 4_566 ?
O14 Na1 O24 75.7(4) 4_566 10_556 ?
O14 Na1 O24 75.7(4) . 11_565 ?
O14 Na1 O24 55.8(4) 11_565 10_556 ?
O14 Na1 O24 81.1(4) 4_566 11_565 ?
O14 Na1 O101 85.3(4) 11_565 . ?
O14 Na1 O101 160.2(4) 11_565 9_566 ?
O14 Na1 O101 160.2(4) . 9_566 ?
O14 Na1 O101 85.3(4) . . ?
O14 Na1 O101 160.2(4) 10_556 . ?
O14 Na1 O101 160.2(4) 4_566 . ?
O14 Na1 O101 85.3(4) 4_566 9_566 ?
O14 Na1 O101 85.3(4) 10_556 9_566 ?
O24 Na1 Na1 111.0(2) 10_556 9_566 ?
O24 Na1 Na1 111.0(2) 11_565 9_566 ?
O24 Na1 Na1 111.0(2) 4_566 9_566 ?
O24 Na1 Na1 111.0(2) . 9_566 ?
O24 Na1 O24 131.7(5) 4_566 10_556 ?
O24 Na1 O24 138.0(5) 4_566 . ?
O24 Na1 O24 138.0(5) 11_565 10_556 ?
O24 Na1 O24 22.9(5) 4_566 11_565 ?
O24 Na1 O24 131.7(5) 11_565 . ?
O24 Na1 O24 22.9(5) . 10_556 ?
O101 Na1 Na1 39.9(2) . 9_566 ?
O101 Na1 Na1 39.9(2) 9_566 9_566 ?
O101 Na1 O24 113.7(3) 9_566 10_556 ?
O101 Na1 O24 113.7(3) . 11_565 ?
O101 Na1 O24 113.7(3) . . ?
O101 Na1 O24 113.7(3) 9_566 4_566 ?
O101 Na1 O24 98.5(2) 9_566 11_565 ?
O101 Na1 O24 98.5(2) . 10_556 ?
O101 Na1 O24 98.5(2) 9_566 . ?
O101 Na1 O24 98.5(2) . 4_566 ?
O101 Na1 O101 79.7(5) 9_566 . ?
O16 Na2 O16 40.2(5) 10_556 3_656 ?
O16A Na2 O16A 94.5(6) 10_556 3_656 ?
O26 Na2 O16A 69.9(5) 12_655 3_656 ?
O26 Na2 O16A 104.8(5) . 3_656 ?
O26 Na2 O16A 104.8(5) 12_655 10_556 ?
O26 Na2 O16A 69.9(5) . 10_556 ?
O26 Na2 O26 48.2(6) 12_655 . ?
O26A Na2 O16 100.4(4) 12_655 10_556 ?
O26A Na2 O16 71.7(4) 12_655 3_656 ?
O26A Na2 O16 71.7(4) . 10_556 ?
O26A Na2 O16 100.4(4) . 3_656 ?
O26A Na2 O26A 91.7(5) . 12_655 ?
O201 Na2 O16 81.1(3) . 3_656 ?
O201 Na2 O16 81.1(3) 12_655 10_556 ?
O201 Na2 O16 108.7(3) 12_655 3_656 ?
O201 Na2 O16 108.7(3) . 10_556 ?
O201 Na2 O16A 134.3(4) . 10_556 ?
O201 Na2 O16A 71.6(4) . 3_656 ?
O201 Na2 O16A 71.6(4) 12_655 10_556 ?
O201 Na2 O16A 134.3(4) 12_655 3_656 ?
O201 Na2 O26 110.0(4) . 12_655 ?
O201 Na2 O26 110.0(4) 12_655 . ?
O201 Na2 O26 155.1(4) 12_655 12_655 ?
O201 Na2 O26 155.1(4) . . ?
O201 Na2 O26A 90.4(3) 12_655 . ?
O201 Na2 O26A 177.7(4) 12_655 12_655 ?
O201 Na2 O26A 90.4(3) . 12_655 ?
O201 Na2 O26A 177.7(4) . . ?
O201 Na2 O201 87.4(5) 12_655 . ?
O201 Na2 O206 87.4(3) 12_655 . ?
O201 Na2 O206 87.4(3) . . ?
O206 Na2 O16 159.6(3) . 3_656 ?
O206 Na2 O16 159.6(3) . 10_556 ?
O206 Na2 O16A 129.9(3) . 3_656 ?
O206 Na2 O16A 129.9(3) . 10_556 ?
O206 Na2 O26 76.2(4) . . ?
O206 Na2 O26 76.2(4) . 12_655 ?
O206 Na2 O26A 91.7(3) . . ?
O206 Na2 O26A 91.7(3) . 12_655 ?
O14 O14 Na1 77.1(3) 11_565 . ?
O14 O14 C13 55.0(6) 11_565 11_565 ?
O14 O14 C13 80.6(8) 11_565 . ?
C13 O14 Na1 131.0(8) 11_565 . ?
C13 O14 Na1 155.3(10) . . ?
C13 O14 C13 25.6(9) . 11_565 ?
O16 O16 Na2 69.9(3) 12_655 10_556 ?
C15 O16 Na2 142.8(11) . 10_556 ?
C15 O16 O16 125.8(9) . 12_655 ?
C15A O16A Na2 148.9(13) . 10_556 ?
O24 O24 Na1 78.6(2) 10_556 . ?
O24 O24 C23 56.4(6) 10_556 10_556 ?
O24 O24 C23 80.1(8) 10_556 . ?
C23 O24 Na1 136.1(8) . . ?
C23 O24 Na1 121.9(7) 10_556 . ?
C23 O24 C23 23.7(10) . 10_556 ?
C25 O26 Na2 160.6(13) . . ?
C25A O26A Na2 150.5(11) . . ?
Na1 O101 Na1 100.3(5) 9_566 . ?
C102 O101 Na1 111.5(4) 2_565 9_566 ?
C102 O101 Na1 111.5(4) 2_565 . ?
C102 O101 Na1 111.5(4) . . ?
C102 O101 Na1 111.5(4) . 9_566 ?
C102 O101 C102 110.2(15) 2_565 . ?
C202 O201 Na2 129.3(7) . . ?
C202 O201 C205 108.3(9) . . ?
C205 O201 Na2 121.8(7) . . ?
C207 O206 Na2 121.1(5) . . ?
C207 O206 Na2 121.1(5) 12_655 . ?
C207 O206 C207 106.1(9) . 12_655 ?
O12 C11 Fe1 177.0(12) . . ?
O14 C13 Fe1 178.3(11) . . ?
O16 C15 Fe1 176.9(14) . . ?
O16A C15A Fe1 176.6(16) . . ?
O22 C21 Fe2 178.9(10) . . ?
O24 C23 Fe2 176.2(10) . . ?
O26 C25 Fe2 177.6(14) . . ?
O26A C25A Fe2 177.0(14) . . ?
O101 C102 H10A 110.1 . . ?
O101 C102 H10B 110.1 . . ?
O101 C102 C103 107.8(12) . . ?
H10A C102 H10B 108.5 . . ?
C103 C102 H10A 110.1 . . ?
C103 C102 H10B 110.1 . . ?
C102 C103 C103 107.1(7) . 2_565 ?
C102 C103 H10C 110.3 . . ?
C102 C103 H10D 110.3 . . ?
C103 C103 H10C 110.3 2_565 . ?
C103 C103 H10D 110.3 2_565 . ?
H10C C103 H10D 108.6 . . ?
O201 C202 H20A 110.4 . . ?
O201 C202 H20B 110.4 . . ?
O201 C202 C203 106.7(10) . . ?
H20A C202 H20B 108.6 . . ?
C203 C202 H20A 110.4 . . ?
C203 C202 H20B 110.4 . . ?
C202 C203 H20C 110.9 . . ?
C202 C203 H20D 110.9 . . ?
C202 C203 C204 104.5(9) . . ?
H20C C203 H20D 108.9 . . ?
C204 C203 H20C 110.9 . . ?
C204 C203 H20D 110.9 . . ?
C203 C204 H20E 111.1 . . ?
C203 C204 H20F 111.1 . . ?
H20E C204 H20F 109.1 . . ?
C205 C204 C203 103.2(11) . . ?
C205 C204 H20E 111.1 . . ?
C205 C204 H20F 111.1 . . ?
O201 C205 C204 106.7(11) . . ?
O201 C205 H20G 110.4 . . ?
O201 C205 H20H 110.4 . . ?
C204 C205 H20G 110.4 . . ?
C204 C205 H20H 110.4 . . ?
H20G C205 H20H 108.6 . . ?
O206 C207 H20I 110.7 . . ?
O206 C207 H20J 110.7 . . ?
O206 C207 C208 105.2(8) . . ?
H20I C207 H20J 108.8 . . ?
C208 C207 H20I 110.7 . . ?
C208 C207 H20J 110.7 . . ?
C207 C208 H20K 110.6 . . ?
C207 C208 H20L 110.6 . . ?
C208 C208 C207 105.5(5) 12_655 . ?
C208 C208 H20K 110.6 12_655 . ?
C208 C208 H20L 110.6 12_655 . ?
H20K C208 H20L 108.8 . . ?
O301 Na00 O301 93.5(8) . 10_556 ?
O301 Na00 O301 180.0 10_556 2_575 ?
O301 Na00 O301 86.5(8) 9_576 10_556 ?
O301 Na00 O301 86.5(8) . 2_575 ?
O301 Na00 O301 93.5(8) 9_576 2_575 ?
O301 Na00 O301 180.0 . 9_576 ?
O301 Na00 O306 90.000(1) 9_576 9_576 ?
O301 Na00 O306 90.000(1) . . ?
O301 Na00 O306 90.000(2) 10_556 9_576 ?
O301 Na00 O306 90.000(1) 10_556 . ?
O301 Na00 O306 90.000(2) . 9_576 ?
O301 Na00 O306 90.000(2) 9_576 . ?
O301 Na00 O306 90.000(1) 2_575 9_576 ?
O301 Na00 O306 90.000(2) 2_575 . ?
O306 Na00 O306 180.0 9_576 . ?
C302 O301 Na00 130.7(14) . . ?
C302 O301 Na00 130.7(14) 11_575 . ?
C302 O301 C302 44(4) 11_575 . ?
C305 O301 Na00 116.0(13) . . ?
C305 O301 C302 107.8(14) . . ?
C305 O301 C302 107.8(14) . 11_575 ?
C307 O306 Na00 125.2(8) 3_556 . ?
C307 O306 Na00 125.2(8) . . ?
C307 O306 Na00 125.2(8) 10_556 . ?
C307 O306 Na00 125.2(8) 12 . ?
C307 O306 C307 87.8(15) 12 3_556 ?
C307 O306 C307 51.1(10) 10_556 3_556 ?
C307 O306 C307 109.5(16) 10_556 12 ?
C307 O306 C307 109.5(16) . 3_556 ?
C307 O306 C307 51.1(10) . 12 ?
C307 O306 C307 87.8(15) 10_556 . ?
O301 C302 H30A 111.6 . . ?
O301 C302 H30B 111.6 . . ?
O301 C302 C303 100.7(16) . . ?
H30A C302 H30B 109.4 . . ?
C303 C302 H30A 111.6 . . ?
C303 C302 H30B 111.6 . . ?
C302 C303 H30C 111.9 . . ?
C302 C303 H30D 111.9 . . ?
C302 C303 C304 99.3(18) . . ?
H30C C303 H30D 109.6 . . ?
C304 C303 H30C 111.9 . . ?
C304 C303 H30D 111.9 . . ?
C303 C304 H30E 113.8 . . ?
C303 C304 H30F 113.8 . . ?
H30E C304 H30F 111.1 . . ?
C305 C304 C303 88.8(13) . . ?
C305 C304 H30E 113.8 . . ?
C305 C304 H30F 113.8 . . ?
O301 C305 C304 109.9(16) . . ?
O301 C305 H30G 109.7 . . ?
O301 C305 H30H 109.7 . . ?
C304 C305 H30G 109.7 . . ?
C304 C305 H30H 109.7 . . ?
H30G C305 H30H 108.2 . . ?
O306 C307 H30I 110.1 . . ?
O306 C307 H30J 110.1 . . ?
H30I C307 H30J 108.5 . . ?
C308 C307 O306 107.8(15) . . ?
C308 C307 H30I 110.1 . . ?
C308 C307 H30J 110.1 . . ?
C307 C308 H30K 110.4 . . ?
C307 C308 H30L 110.4 . . ?
C308 C308 C307 106.8(12) 10_556 . ?
C308 C308 H30K 110.4 10_556 . ?
C308 C308 H30L 110.4 10_556 . ?
H30K C308 H30L 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O101 C102 C103 124.4(4) 9_566 . . . ?
Na1 O101 C102 C103 -124.4(4) . . . . ?
Na2 O201 C202 C203 154.8(8) . . . . ?
Na2 O201 C205 C204 -176.0(9) . . . . ?
Na2 O206 C207 C208 -108.5(8) . . . . ?
O101 C102 C103 C103 0.000(3) . . . 2_565 ?
O201 C202 C203 C204 30.5(16) . . . . ?
O206 C207 C208 C208 -20.9(7) . . . 12_655 ?
C102 O101 C102 C103 0.000(3) 2_565 . . . ?
C202 O201 C205 C204 -4.1(18) . . . . ?
C202 C203 C204 C205 -32.0(16) . . . . ?
C203 C204 C205 O201 22.5(17) . . . . ?
C205 O201 C202 C203 -16.3(17) . . . . ?
C207 O206 C207 C208 34.8(12) 12_655 . . . ?
Na00 O301 C302 C303 137.4(18) . . . . ?
Na00 O301 C305 C304 180.000(2) . . . . ?
Na00 O306 C307 C308 -175.9(11) . . . . ?
O301 C302 C303 C304 45(3) . . . . ?
O306 C307 C308 C308 30.9(10) . . . 10_556 ?
C302 O301 C302 C303 -112(2) 11_575 . . . ?
C302 O301 C305 C304 23(2) 11_575 . . . ?
C302 O301 C305 C304 -23(2) . . . . ?
C302 C303 C304 C305 -53(3) . . . . ?
C303 C304 C305 O301 48.0(16) . . . . ?
C305 O301 C302 C303 -15(3) . . . . ?
C307 O306 C307 C308 4.1(11) 3_556 . . . ?
C307 O306 C307 C308 74.3(15) 12 . . . ?
C307 O306 C307 C308 -43.1(16) 10_556 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf, toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
