# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_Ge6Fe6C50H46Cl2O14
_database_code_depnum_ccdc_archive 'CCDC 1878046'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University T?bingen
Germany
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Cl2 Fe6 Ge6 O12, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H46 Cl2 Fe6 Ge6 O14'
_chemical_formula_weight         1712.41
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.6575(9)
_cell_length_b                   21.880(2)
_cell_length_c                   22.8176(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.141(2)
_cell_angle_gamma                90
_cell_volume                     5796.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.450
_cell_measurement_theta_min      2.584
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.667
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1307 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.5841. 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    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.210
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      150.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                20188
_reflns_number_total             22110
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.491(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         22110
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.083
_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)+(0.0391P)²+7.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.509(8)
 0.491(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C110-C109 \\sim C109-C108 \\sim C108-C107
 with sigma of 0.02
 O106-C110 \\sim O106-C107
 with sigma of 0.02
 O106-C109 \\sim O106-C108
 with sigma of 0.04
 C109-C107 \\sim C110-C108
 with sigma of 0.04
 C102-C103 \\sim C103-C104 \\sim C104-C105
 with sigma of 0.02
 O101-C102 \\sim O101-C105
 with sigma of 0.02
 O101-C103 \\sim O101-C104
 with sigma of 0.04
 C103-C105 \\sim C102-C104
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O106 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O101 \\sim C102 \\sim C103 \\sim C104 \\sim C105: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O106, C107, C108, C109, C110
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C103(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C107(H10I,
 H10J), C108(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C1F(H1F), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.50467(4) 0.12446(2) 0.00470(2) 0.01729(8) Uani 1 1 d . . . . .
Ge2 Ge 0.39819(3) 0.21404(2) -0.03777(2) 0.01538(8) Uani 1 1 d . . . . .
Ge3 Ge 0.60501(3) 0.20808(2) 0.06242(2) 0.01459(8) Uani 1 1 d . . . . .
Ge4 Ge 0.41333(3) 0.25972(2) 0.06389(2) 0.01523(8) Uani 1 1 d . . . . .
Ge5 Ge 0.59071(3) 0.26585(2) -0.03273(2) 0.01468(8) Uani 1 1 d . . . . .
Ge6 Ge 0.50768(4) 0.34991(2) 0.02341(2) 0.01688(8) Uani 1 1 d . . . . .
Fe1 Fe 0.42156(6) 0.03339(3) 0.03826(3) 0.02182(12) Uani 1 1 d . . . . .
Fe2 Fe 0.24867(5) 0.21361(3) -0.11751(3) 0.01905(12) Uani 1 1 d . . . . .
Fe3 Fe 0.76698(5) 0.20614(3) 0.13520(3) 0.01754(11) Uani 1 1 d . . . . .
Fe4 Fe 0.28258(5) 0.26138(3) 0.14001(3) 0.01915(12) Uani 1 1 d . . . . .
Fe5 Fe 0.73150(5) 0.26836(3) -0.10370(3) 0.01851(12) Uani 1 1 d . . . . .
Fe6 Fe 0.41602(5) 0.44167(3) -0.01083(3) 0.01992(11) Uani 1 1 d . . . . .
Cl1 Cl 0.61977(11) 0.08947(6) -0.06419(6) 0.0319(2) Uani 1 1 d . . . . .
Cl6 Cl 0.64286(11) 0.38394(6) 0.09506(6) 0.0333(2) Uani 1 1 d . . . . .
O1BA O 0.8734(3) 0.29373(17) 0.06124(17) 0.0297(7) Uani 1 1 d . . . . .
O17 O 0.2180(3) 0.1001(2) 0.0644(2) 0.0415(9) Uani 1 1 d . . . . .
O19 O 0.3338(4) 0.01667(19) -0.08397(18) 0.0389(9) Uani 1 1 d . . . . .
O27 O 0.4007(4) 0.1436(2) -0.18510(18) 0.0405(9) Uani 1 1 d . . . . .
O29 O 0.3337(4) 0.33394(17) -0.14603(16) 0.0332(8) Uani 1 1 d . . . . .
O36 O 0.8522(4) 0.0982(2) 0.0798(2) 0.0463(11) Uani 1 1 d . . . . .
O47 O 0.4563(4) 0.3315(2) 0.21037(18) 0.0420(10) Uani 1 1 d . . . . .
O49 O 0.3752(4) 0.14411(19) 0.17959(19) 0.0375(9) Uani 1 1 d . . . . .
O57 O 0.8282(5) 0.3782(2) -0.0480(2) 0.0475(11) Uani 1 1 d . . . . .
O59 O 0.8657(3) 0.18404(18) -0.02707(17) 0.0323(8) Uani 1 1 d . . . . .
O67 O 0.2023(3) 0.37659(19) -0.03929(19) 0.0358(8) Uani 1 1 d . . . . .
O69 O 0.3657(4) 0.45805(19) 0.11086(18) 0.0393(9) Uani 1 1 d . . . . .
C1F C 0.6529(4) 0.2080(3) 0.2019(2) 0.0363(13) Uani 1 1 d . . . . .
H1F H 0.5717 0.2026 0.1963 0.044 Uiso 1 1 calc R . . . .
C1K C 0.8290(4) 0.2595(2) 0.08922(19) 0.0212(8) Uani 1 1 d . . . . .
C11 C 0.5884(5) 0.0055(4) 0.0674(4) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.6570 0.0217 0.0541 0.072 Uiso 1 1 calc R . . . .
C12 C 0.5247(6) -0.0443(3) 0.0433(3) 0.0476(16) Uani 1 1 d . . . . .
H12 H 0.5423 -0.0674 0.0100 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4316(6) -0.0543(2) 0.0761(3) 0.0439(15) Uani 1 1 d . . . . .
H13 H 0.3755 -0.0856 0.0693 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4345(7) -0.0112(4) 0.1199(3) 0.0504(17) Uani 1 1 d . . . . .
H14 H 0.3808 -0.0075 0.1487 0.060 Uiso 1 1 calc R . . . .
C15 C 0.5316(8) 0.0266(3) 0.1146(3) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.5540 0.0605 0.1390 0.073 Uiso 1 1 calc R . . . .
C16 C 0.3008(4) 0.0741(2) 0.0540(2) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.3702(4) 0.0227(2) -0.0359(2) 0.0271(9) Uani 1 1 d . . . . .
C21 C 0.1276(4) 0.1867(3) -0.0586(2) 0.0338(11) Uani 1 1 d . . . . .
H21 H 0.1428 0.1811 -0.0173 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0931(4) 0.2413(3) -0.0868(3) 0.0338(11) Uani 1 1 d . . . . .
H22 H 0.0823 0.2794 -0.0683 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0769(5) 0.2293(3) -0.1484(3) 0.0363(12) Uani 1 1 d . . . . .
H23 H 0.0524 0.2581 -0.1780 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1035(5) 0.1678(3) -0.1578(2) 0.0359(12) Uani 1 1 d . . . . .
H24 H 0.1005 0.1473 -0.1946 0.043 Uiso 1 1 calc R . . . .
C25 C 0.1358(5) 0.1419(3) -0.1017(3) 0.0367(12) Uani 1 1 d . . . . .
H25 H 0.1592 0.1008 -0.0945 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3437(4) 0.1716(2) -0.1570(2) 0.0271(9) Uani 1 1 d . . . . .
C28 C 0.3013(4) 0.2865(2) -0.13430(19) 0.0231(8) Uani 1 1 d . . . . .
C31 C 0.7352(6) 0.1613(3) 0.2136(2) 0.0393(13) Uani 1 1 d . . . . .
H31 H 0.7199 0.1188 0.2170 0.047 Uiso 1 1 calc R . . . .
C32 C 0.8464(5) 0.1899(3) 0.2195(2) 0.0361(12) Uani 1 1 d . . . . .
H32 H 0.9180 0.1695 0.2277 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8317(5) 0.2519(3) 0.2114(2) 0.0349(12) Uani 1 1 d . . . . .
H33 H 0.8916 0.2815 0.2131 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7125(5) 0.2641(3) 0.2000(2) 0.0357(12) Uani 1 1 d . . . . .
H34 H 0.6786 0.3031 0.1924 0.043 Uiso 1 1 calc R . . . .
C35 C 0.8170(4) 0.1412(2) 0.1001(2) 0.0261(9) Uani 1 1 d . . . . .
C41 C 0.1157(4) 0.2451(3) 0.1638(3) 0.0380(13) Uani 1 1 d . . . . .
H41 H 0.0972 0.2165 0.1929 0.046 Uiso 1 1 calc R . . . .
C42 C 0.1433(5) 0.3063(3) 0.1735(2) 0.0425(15) Uani 1 1 d . . . . .
H42 H 0.1465 0.3269 0.2103 0.051 Uiso 1 1 calc R . . . .
C43 C 0.1656(5) 0.3326(3) 0.1188(3) 0.0375(12) Uani 1 1 d . . . . .
H43 H 0.1874 0.3738 0.1126 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1499(4) 0.2870(3) 0.0756(2) 0.0313(11) Uani 1 1 d . . . . .
H44 H 0.1580 0.2921 0.0348 0.038 Uiso 1 1 calc R . . . .
C45 C 0.1202(4) 0.2326(3) 0.1032(3) 0.0339(11) Uani 1 1 d . . . . .
H45 H 0.1057 0.1943 0.0844 0.041 Uiso 1 1 calc R . . . .
C46 C 0.3884(4) 0.3031(2) 0.1817(2) 0.0257(9) Uani 1 1 d . . . . .
C48 C 0.3392(4) 0.1901(2) 0.1629(2) 0.0255(9) Uani 1 1 d . . . . .
C51 C 0.6730(6) 0.3110(3) -0.1834(2) 0.0437(14) Uani 1 1 d . . . . .
H51 H 0.6546 0.3531 -0.1877 0.052 Uiso 1 1 calc R . . . .
C52 C 0.7833(5) 0.2845(3) -0.1882(2) 0.0383(12) Uani 1 1 d . . . . .
H52 H 0.8512 0.3057 -0.1964 0.046 Uiso 1 1 calc R . . . .
C53 C 0.7734(5) 0.2213(3) -0.1785(2) 0.0392(13) Uani 1 1 d . . . . .
H53 H 0.8338 0.1922 -0.1792 0.047 Uiso 1 1 calc R . . . .
C54 C 0.6595(5) 0.2085(3) -0.1677(2) 0.0374(12) Uani 1 1 d . . . . .
H54 H 0.6295 0.1694 -0.1594 0.045 Uiso 1 1 calc R . . . .
C55 C 0.5963(5) 0.2644(3) -0.1714(2) 0.0383(13) Uani 1 1 d . . . . .
H55 H 0.5167 0.2692 -0.1665 0.046 Uiso 1 1 calc R . . . .
C56 C 0.7883(5) 0.3344(2) -0.0686(2) 0.0276(9) Uani 1 1 d . . . . .
C58 C 0.8109(4) 0.2172(2) -0.0558(2) 0.0223(8) Uani 1 1 d . . . . .
C61 C 0.5759(5) 0.4726(3) -0.0335(3) 0.0511(19) Uani 1 1 d . . . . .
H61 H 0.6483 0.4588 -0.0160 0.061 Uiso 1 1 calc R . . . .
C62 C 0.5118(6) 0.5218(3) -0.0142(3) 0.0444(15) Uani 1 1 d . . . . .
H62 H 0.5330 0.5469 0.0190 0.053 Uiso 1 1 calc R . . . .
C63 C 0.4128(6) 0.5275(3) -0.0517(3) 0.0453(16) Uani 1 1 d . . . . .
H63 H 0.3546 0.5575 -0.0492 0.054 Uiso 1 1 calc R . . . .
C64 C 0.4133(7) 0.4818(4) -0.0936(3) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.3548 0.4747 -0.1246 0.065 Uiso 1 1 calc R . . . .
C65 C 0.5150(7) 0.4476(3) -0.0826(3) 0.0531(19) Uani 1 1 d . . . . .
H65 H 0.5377 0.4136 -0.1047 0.064 Uiso 1 1 calc R . . . .
C66 C 0.2884(4) 0.4012(2) -0.0282(2) 0.0251(8) Uani 1 1 d . . . . .
C68 C 0.3868(4) 0.4517(2) 0.0634(2) 0.0266(9) Uani 1 1 d . . . . .
O101 O 0.5632(8) 0.5786(4) 0.2337(5) 0.114(3) Uani 1 1 d D U . . .
C102 C 0.6392(17) 0.5423(7) 0.2088(9) 0.160(7) Uani 1 1 d D U . . .
H10A H 0.7151 0.5629 0.2104 0.192 Uiso 1 1 calc R . . . .
H10B H 0.6124 0.5353 0.1669 0.192 Uiso 1 1 calc R . . . .
C103 C 0.6521(13) 0.4795(6) 0.2414(7) 0.112(4) Uani 1 1 d D U . . .
H10C H 0.6633 0.4449 0.2146 0.134 Uiso 1 1 calc R . . . .
H10D H 0.7135 0.4798 0.2744 0.134 Uiso 1 1 calc R . . . .
C104 C 0.5305(12) 0.4814(5) 0.2623(7) 0.113(5) Uani 1 1 d D U . . .
H10E H 0.4822 0.4480 0.2443 0.135 Uiso 1 1 calc R . . . .
H10F H 0.5335 0.4778 0.3057 0.135 Uiso 1 1 calc R . . . .
C105 C 0.4838(12) 0.5430(5) 0.2421(7) 0.105(4) Uani 1 1 d D U . . .
H10G H 0.4332 0.5380 0.2052 0.126 Uiso 1 1 calc R . . . .
H10H H 0.4370 0.5602 0.2723 0.126 Uiso 1 1 calc R . . . .
O106 O 0.6988(11) 0.0360(5) 0.2917(5) 0.138(4) Uani 1 1 d D U . . .
C107 C 0.6905(17) -0.0269(8) 0.2650(9) 0.153(5) Uani 1 1 d D U . . .
H10I H 0.7069 -0.0269 0.2232 0.184 Uiso 1 1 calc R . . . .
H10J H 0.7409 -0.0568 0.2874 0.184 Uiso 1 1 calc R . . . .
C108 C 0.5752(16) -0.0365(8) 0.2717(7) 0.158(6) Uani 1 1 d D U . . .
H10K H 0.5683 -0.0691 0.3012 0.190 Uiso 1 1 calc R . . . .
H10L H 0.5365 -0.0510 0.2338 0.190 Uiso 1 1 calc R . . . .
C109 C 0.5137(14) 0.0202(8) 0.2909(6) 0.147(5) Uani 1 1 d D U . . .
H10M H 0.4807 0.0440 0.2565 0.176 Uiso 1 1 calc R . . . .
H10N H 0.4515 0.0095 0.3158 0.176 Uiso 1 1 calc R . . . .
C110 C 0.6046(13) 0.0539(8) 0.3240(6) 0.124(4) Uani 1 1 d D U . . .
H11A H 0.5911 0.0986 0.3222 0.149 Uiso 1 1 calc R . . . .
H11B H 0.6154 0.0406 0.3656 0.149 Uiso 1 1 calc R . . . .


_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 Ge2 2.4712(6) . ?
Ge1 Ge3 2.4848(6) . ?
Ge1 Fe1 2.3724(8) . ?
Ge1 Cl1 2.2880(13) . ?
Ge2 Ge4 2.5174(6) . ?
Ge2 Ge5 2.5077(6) . ?
Ge2 Fe2 2.4044(7) . ?
Ge3 Ge4 2.5069(6) . ?
Ge3 Ge5 2.5048(6) . ?
Ge3 Fe3 2.4006(7) . ?
Ge4 Ge6 2.4778(6) . ?
Ge4 Fe4 2.4115(7) . ?
Ge5 Ge6 2.4865(6) . ?
Ge5 Fe5 2.4073(7) . ?
Ge6 Fe6 2.3734(7) . ?
Ge6 Cl6 2.2910(13) . ?
Fe1 C11 2.089(6) . ?
Fe1 C12 2.079(6) . ?
Fe1 C13 2.102(5) . ?
Fe1 C14 2.097(6) . ?
Fe1 C15 2.074(6) . ?
Fe1 C16 1.731(5) . ?
Fe1 C18 1.760(5) . ?
Fe2 C21 2.118(5) . ?
Fe2 C22 2.091(5) . ?
Fe2 C23 2.090(5) . ?
Fe2 C24 2.106(5) . ?
Fe2 C25 2.100(5) . ?
Fe2 C26 1.749(5) . ?
Fe2 C28 1.763(5) . ?
Fe3 C1F 2.110(5) . ?
Fe3 C1K 1.766(5) . ?
Fe3 C31 2.103(5) . ?
Fe3 C34 2.090(5) . ?
Fe3 C35 1.755(5) . ?
Fe4 C43 2.099(6) . ?
Fe4 C44 2.111(5) . ?
Fe4 C45 2.097(5) . ?
Fe4 C46 1.746(5) . ?
Fe4 C48 1.755(5) . ?
Fe5 C51 2.102(5) . ?
Fe5 C52 2.101(5) . ?
Fe5 C53 2.089(5) . ?
Fe5 C54 2.082(5) . ?
Fe5 C55 2.107(5) . ?
Fe5 C56 1.752(5) . ?
Fe5 C58 1.767(5) . ?
Fe6 C61 2.091(6) . ?
Fe6 C62 2.084(6) . ?
Fe6 C63 2.095(5) . ?
Fe6 C64 2.081(6) . ?
Fe6 C65 2.089(6) . ?
Fe6 C66 1.745(5) . ?
Fe6 C68 1.772(5) . ?
O1BA C1K 1.139(6) . ?
O17 C16 1.163(7) . ?
O19 C18 1.147(6) . ?
O27 C26 1.143(6) . ?
O29 C28 1.144(6) . ?
O36 C35 1.141(6) . ?
O47 C46 1.162(6) . ?
O49 C48 1.142(6) . ?
O57 C56 1.149(6) . ?
O59 C58 1.135(6) . ?
O67 C66 1.148(6) . ?
O69 C68 1.140(6) . ?
C1F C31 1.411(9) . ?
C1F C34 1.414(9) . ?
C11 C12 1.403(12) . ?
C11 C15 1.393(13) . ?
C12 C13 1.390(10) . ?
C13 C14 1.372(10) . ?
C14 C15 1.417(12) . ?
C21 C22 1.398(8) . ?
C21 C25 1.398(9) . ?
C22 C23 1.425(8) . ?
C23 C24 1.401(9) . ?
C24 C25 1.419(8) . ?
C31 C32 1.434(8) . ?
C32 C33 1.380(9) . ?
C33 C34 1.416(8) . ?
C41 C42 1.391(10) . ?
C41 C45 1.416(8) . ?
C42 C43 1.420(9) . ?
C43 C44 1.403(9) . ?
C44 C45 1.404(8) . ?
C51 C52 1.423(9) . ?
C51 C55 1.398(10) . ?
C52 C53 1.408(10) . ?
C53 C54 1.401(9) . ?
C54 C55 1.427(9) . ?
C61 C62 1.404(10) . ?
C61 C65 1.383(12) . ?
C62 C63 1.379(10) . ?
C63 C64 1.384(11) . ?
C64 C65 1.406(11) . ?
O101 C102 1.353(16) . ?
O101 C105 1.238(13) . ?
C102 C103 1.563(16) . ?
C103 C104 1.537(15) . ?
C104 C105 1.509(14) . ?
O106 C107 1.505(17) . ?
O106 C110 1.431(16) . ?
C107 C108 1.382(17) . ?
C108 C109 1.517(18) . ?
C109 C110 1.447(16) . ?

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
Ge2 Ge1 Ge3 79.620(18) . . ?
Fe1 Ge1 Ge2 125.98(3) . . ?
Fe1 Ge1 Ge3 129.33(3) . . ?
Cl1 Ge1 Ge2 107.51(4) . . ?
Cl1 Ge1 Ge3 109.47(4) . . ?
Cl1 Ge1 Fe1 102.85(4) . . ?
Ge1 Ge2 Ge4 87.841(19) . . ?
Ge1 Ge2 Ge5 85.67(2) . . ?
Ge5 Ge2 Ge4 77.864(18) . . ?
Fe2 Ge2 Ge1 126.75(3) . . ?
Fe2 Ge2 Ge4 133.24(3) . . ?
Fe2 Ge2 Ge5 128.43(2) . . ?
Ge1 Ge3 Ge4 87.77(2) . . ?
Ge1 Ge3 Ge5 85.445(19) . . ?
Ge5 Ge3 Ge4 78.111(18) . . ?
Fe3 Ge3 Ge1 131.10(3) . . ?
Fe3 Ge3 Ge4 130.20(2) . . ?
Fe3 Ge3 Ge5 126.56(3) . . ?
Ge3 Ge4 Ge2 78.326(18) . . ?
Ge6 Ge4 Ge2 88.251(19) . . ?
Ge6 Ge4 Ge3 85.87(2) . . ?
Fe4 Ge4 Ge2 132.30(3) . . ?
Fe4 Ge4 Ge3 129.65(2) . . ?
Fe4 Ge4 Ge6 125.93(3) . . ?
Ge3 Ge5 Ge2 78.546(18) . . ?
Ge6 Ge5 Ge2 88.28(2) . . ?
Ge6 Ge5 Ge3 85.729(19) . . ?
Fe5 Ge5 Ge2 129.85(2) . . ?
Fe5 Ge5 Ge3 126.73(3) . . ?
Fe5 Ge5 Ge6 130.54(3) . . ?
Ge4 Ge6 Ge5 79.002(18) . . ?
Fe6 Ge6 Ge4 126.48(3) . . ?
Fe6 Ge6 Ge5 129.84(3) . . ?
Cl6 Ge6 Ge4 107.02(4) . . ?
Cl6 Ge6 Ge5 109.48(4) . . ?
Cl6 Ge6 Fe6 102.75(4) . . ?
C11 Fe1 Ge1 87.26(18) . . ?
C11 Fe1 C13 65.6(2) . . ?
C11 Fe1 C14 65.8(3) . . ?
C12 Fe1 Ge1 117.0(2) . . ?
C12 Fe1 C11 39.4(3) . . ?
C12 Fe1 C13 38.8(3) . . ?
C12 Fe1 C14 64.9(3) . . ?
C13 Fe1 Ge1 152.81(18) . . ?
C14 Fe1 Ge1 132.8(2) . . ?
C14 Fe1 C13 38.1(3) . . ?
C15 Fe1 Ge1 95.2(2) . . ?
C15 Fe1 C11 39.1(4) . . ?
C15 Fe1 C12 65.5(3) . . ?
C15 Fe1 C13 65.3(3) . . ?
C15 Fe1 C14 39.7(3) . . ?
C16 Fe1 Ge1 89.87(16) . . ?
C16 Fe1 C11 146.7(3) . . ?
C16 Fe1 C12 152.4(3) . . ?
C16 Fe1 C13 113.6(3) . . ?
C16 Fe1 C14 92.9(3) . . ?
C16 Fe1 C15 108.4(3) . . ?
C16 Fe1 C18 93.2(2) . . ?
C18 Fe1 Ge1 85.11(15) . . ?
C18 Fe1 C11 119.6(3) . . ?
C18 Fe1 C12 95.1(3) . . ?
C18 Fe1 C13 106.0(2) . . ?
C18 Fe1 C14 141.6(3) . . ?
C18 Fe1 C15 158.4(3) . . ?
C21 Fe2 Ge2 89.99(14) . . ?
C22 Fe2 Ge2 109.70(16) . . ?
C22 Fe2 C21 38.8(2) . . ?
C22 Fe2 C24 66.2(2) . . ?
C22 Fe2 C25 65.3(2) . . ?
C23 Fe2 Ge2 149.53(18) . . ?
C23 Fe2 C21 65.6(2) . . ?
C23 Fe2 C22 39.8(2) . . ?
C23 Fe2 C24 39.0(2) . . ?
C23 Fe2 C25 65.5(2) . . ?
C24 Fe2 Ge2 146.27(17) . . ?
C24 Fe2 C21 65.8(2) . . ?
C25 Fe2 Ge2 107.18(16) . . ?
C25 Fe2 C21 38.7(2) . . ?
C25 Fe2 C24 39.4(2) . . ?
C26 Fe2 Ge2 86.68(15) . . ?
C26 Fe2 C21 132.0(2) . . ?
C26 Fe2 C22 158.8(2) . . ?
C26 Fe2 C23 123.0(2) . . ?
C26 Fe2 C24 92.7(2) . . ?
C26 Fe2 C25 97.5(2) . . ?
C26 Fe2 C28 96.6(2) . . ?
C28 Fe2 Ge2 85.30(14) . . ?
C28 Fe2 C21 130.8(2) . . ?
C28 Fe2 C22 98.1(2) . . ?
C28 Fe2 C23 96.9(2) . . ?
C28 Fe2 C24 128.2(2) . . ?
C28 Fe2 C25 161.6(2) . . ?
C1F Fe3 Ge3 89.50(14) . . ?
C1K Fe3 Ge3 85.18(14) . . ?
C1K Fe3 C1F 137.2(2) . . ?
C1K Fe3 C31 157.9(2) . . ?
C1K Fe3 C34 100.7(2) . . ?
C31 Fe3 Ge3 114.17(17) . . ?
C31 Fe3 C1F 39.1(2) . . ?
C34 Fe3 Ge3 102.04(16) . . ?
C34 Fe3 C1F 39.3(2) . . ?
C34 Fe3 C31 66.0(3) . . ?
C35 Fe3 Ge3 88.38(15) . . ?
C35 Fe3 C1F 126.9(2) . . ?
C35 Fe3 C1K 95.4(2) . . ?
C35 Fe3 C31 95.8(2) . . ?
C35 Fe3 C34 161.4(2) . . ?
C43 Fe4 Ge4 106.54(18) . . ?
C43 Fe4 C44 38.9(2) . . ?
C44 Fe4 Ge4 88.48(14) . . ?
C45 Fe4 Ge4 108.22(16) . . ?
C45 Fe4 C43 65.6(2) . . ?
C45 Fe4 C44 39.0(2) . . ?
C46 Fe4 Ge4 86.47(15) . . ?
C46 Fe4 C43 98.6(2) . . ?
C46 Fe4 C44 132.6(2) . . ?
C46 Fe4 C45 160.6(2) . . ?
C46 Fe4 C48 94.3(2) . . ?
C48 Fe4 Ge4 87.45(15) . . ?
C48 Fe4 C43 161.5(2) . . ?
C48 Fe4 C44 132.5(2) . . ?
C48 Fe4 C45 98.9(2) . . ?
C51 Fe5 Ge5 113.84(19) . . ?
C51 Fe5 C55 38.8(3) . . ?
C52 Fe5 Ge5 152.92(17) . . ?
C52 Fe5 C51 39.6(2) . . ?
C52 Fe5 C55 65.9(2) . . ?
C53 Fe5 Ge5 139.64(19) . . ?
C53 Fe5 C51 66.0(3) . . ?
C53 Fe5 C52 39.3(3) . . ?
C53 Fe5 C55 66.1(2) . . ?
C54 Fe5 Ge5 101.60(17) . . ?
C54 Fe5 C51 66.0(3) . . ?
C54 Fe5 C52 66.0(2) . . ?
C54 Fe5 C53 39.2(2) . . ?
C54 Fe5 C55 39.8(3) . . ?
C55 Fe5 Ge5 88.96(15) . . ?
C56 Fe5 Ge5 87.94(16) . . ?
C56 Fe5 C51 96.3(3) . . ?
C56 Fe5 C52 98.8(2) . . ?
C56 Fe5 C53 132.3(3) . . ?
C56 Fe5 C54 162.1(2) . . ?
C56 Fe5 C55 126.6(3) . . ?
C56 Fe5 C58 94.8(2) . . ?
C58 Fe5 Ge5 85.42(14) . . ?
C58 Fe5 C51 158.0(2) . . ?
C58 Fe5 C52 119.8(2) . . ?
C58 Fe5 C53 92.6(2) . . ?
C58 Fe5 C54 101.1(2) . . ?
C58 Fe5 C55 138.1(2) . . ?
C61 Fe6 Ge6 88.28(18) . . ?
C61 Fe6 C63 65.2(2) . . ?
C62 Fe6 Ge6 119.8(2) . . ?
C62 Fe6 C61 39.3(3) . . ?
C62 Fe6 C63 38.5(3) . . ?
C62 Fe6 C65 65.4(3) . . ?
C63 Fe6 Ge6 153.37(17) . . ?
C64 Fe6 Ge6 128.7(3) . . ?
C64 Fe6 C61 65.2(3) . . ?
C64 Fe6 C62 64.9(3) . . ?
C64 Fe6 C63 38.7(3) . . ?
C64 Fe6 C65 39.4(3) . . ?
C65 Fe6 Ge6 92.7(2) . . ?
C65 Fe6 C61 38.6(3) . . ?
C65 Fe6 C63 65.5(3) . . ?
C66 Fe6 Ge6 89.73(16) . . ?
C66 Fe6 C61 150.2(3) . . ?
C66 Fe6 C62 150.1(3) . . ?
C66 Fe6 C63 111.9(3) . . ?
C66 Fe6 C64 93.7(2) . . ?
C66 Fe6 C65 111.9(3) . . ?
C66 Fe6 C68 92.7(2) . . ?
C68 Fe6 Ge6 84.82(15) . . ?
C68 Fe6 C61 116.6(3) . . ?
C68 Fe6 C62 94.6(2) . . ?
C68 Fe6 C63 108.5(3) . . ?
C68 Fe6 C64 145.8(3) . . ?
C68 Fe6 C65 155.3(3) . . ?
C31 C1F Fe3 70.2(3) . . ?
C31 C1F C34 107.9(5) . . ?
C34 C1F Fe3 69.5(3) . . ?
O1BA C1K Fe3 177.0(4) . . ?
C12 C11 Fe1 70.0(3) . . ?
C15 C11 Fe1 69.9(4) . . ?
C15 C11 C12 106.8(6) . . ?
C11 C12 Fe1 70.7(4) . . ?
C13 C12 Fe1 71.5(3) . . ?
C13 C12 C11 108.8(7) . . ?
C12 C13 Fe1 69.7(3) . . ?
C14 C13 Fe1 70.7(3) . . ?
C14 C13 C12 108.4(6) . . ?
C13 C14 Fe1 71.2(4) . . ?
C13 C14 C15 107.9(7) . . ?
C15 C14 Fe1 69.3(4) . . ?
C11 C15 Fe1 71.0(4) . . ?
C11 C15 C14 108.1(6) . . ?
C14 C15 Fe1 71.0(4) . . ?
O17 C16 Fe1 178.2(5) . . ?
O19 C18 Fe1 177.9(5) . . ?
C22 C21 Fe2 69.6(3) . . ?
C22 C21 C25 108.1(5) . . ?
C25 C21 Fe2 69.9(3) . . ?
C21 C22 Fe2 71.6(3) . . ?
C21 C22 C23 107.7(5) . . ?
C23 C22 Fe2 70.0(3) . . ?
C22 C23 Fe2 70.1(3) . . ?
C24 C23 Fe2 71.1(3) . . ?
C24 C23 C22 108.4(5) . . ?
C23 C24 Fe2 69.9(3) . . ?
C23 C24 C25 106.9(5) . . ?
C25 C24 Fe2 70.1(3) . . ?
C21 C25 Fe2 71.3(3) . . ?
C21 C25 C24 108.9(5) . . ?
C24 C25 Fe2 70.5(3) . . ?
O27 C26 Fe2 176.1(5) . . ?
O29 C28 Fe2 178.6(4) . . ?
C1F C31 Fe3 70.7(3) . . ?
C1F C31 C32 107.2(5) . . ?
C32 C31 Fe3 69.5(3) . . ?
C33 C32 C31 108.5(5) . . ?
C32 C33 C34 108.5(5) . . ?
C1F C34 Fe3 71.1(3) . . ?
C1F C34 C33 107.9(5) . . ?
C33 C34 Fe3 70.1(3) . . ?
O36 C35 Fe3 176.8(5) . . ?
C42 C41 C45 108.2(5) . . ?
C41 C42 C43 108.0(5) . . ?
C42 C43 Fe4 70.3(3) . . ?
C44 C43 Fe4 71.0(3) . . ?
C44 C43 C42 107.9(6) . . ?
C43 C44 Fe4 70.0(3) . . ?
C43 C44 C45 108.0(5) . . ?
C45 C44 Fe4 70.0(3) . . ?
C41 C45 Fe4 70.2(3) . . ?
C44 C45 Fe4 71.1(3) . . ?
C44 C45 C41 107.9(5) . . ?
O47 C46 Fe4 178.0(5) . . ?
O49 C48 Fe4 177.8(5) . . ?
C52 C51 Fe5 70.2(3) . . ?
C55 C51 Fe5 70.8(3) . . ?
C55 C51 C52 108.5(6) . . ?
C51 C52 Fe5 70.2(3) . . ?
C53 C52 Fe5 69.9(3) . . ?
C53 C52 C51 107.5(5) . . ?
C52 C53 Fe5 70.8(3) . . ?
C54 C53 Fe5 70.1(3) . . ?
C54 C53 C52 108.4(5) . . ?
C53 C54 Fe5 70.6(3) . . ?
C53 C54 C55 108.1(6) . . ?
C55 C54 Fe5 71.0(3) . . ?
C51 C55 Fe5 70.4(3) . . ?
C51 C55 C54 107.5(5) . . ?
C54 C55 Fe5 69.1(3) . . ?
O57 C56 Fe5 176.7(5) . . ?
O59 C58 Fe5 176.6(4) . . ?
C62 C61 Fe6 70.1(3) . . ?
C65 C61 Fe6 70.6(4) . . ?
C65 C61 C62 107.9(6) . . ?
C61 C62 Fe6 70.6(3) . . ?
C63 C62 Fe6 71.2(3) . . ?
C63 C62 C61 108.2(6) . . ?
C62 C63 Fe6 70.3(3) . . ?
C62 C63 C64 108.0(6) . . ?
C64 C63 Fe6 70.1(3) . . ?
C63 C64 Fe6 71.2(4) . . ?
C63 C64 C65 108.4(6) . . ?
C65 C64 Fe6 70.6(4) . . ?
C61 C65 Fe6 70.7(3) . . ?
C61 C65 C64 107.4(6) . . ?
C64 C65 Fe6 70.0(4) . . ?
O67 C66 Fe6 177.4(4) . . ?
O69 C68 Fe6 178.6(5) . . ?
C105 O101 C102 102.9(11) . . ?
O101 C102 C103 110.7(11) . . ?
C104 C103 C102 94.2(10) . . ?
C105 C104 C103 104.3(10) . . ?
O101 C105 C104 110.8(12) . . ?
C110 O106 C107 115.8(13) . . ?
C108 C107 O106 97.0(14) . . ?
C107 C108 C109 113.4(13) . . ?
C110 C109 C108 103.0(13) . . ?
O106 C110 C109 98.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.509(8)
2 0.491(8)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, Et2O, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Ge6Fe8C82H72O14
_database_code_depnum_ccdc_archive 'CCDC 1878048'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University T?bingen
Germany
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2018-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H40 Fe8 Ge6 O14, 4(C7 H8)'
_chemical_formula_sum            'C82 H72 Fe8 Ge6 O14'
_chemical_formula_weight         2163.73
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.9394(10)
_cell_length_b                   20.9394(10)
_cell_length_c                   17.7553(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7785.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5696
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.603
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    3.784
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1267 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.8180. 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    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.497
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3483
_reflns_number_total             4915
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.036
_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)+(0.0709P)²+48.0872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C302-C307 = C307-C306 = C306-C305 = C305-C304 = C304-C303 = C303-C302
 1.4 with sigma of 0.02
 C302-C304 \\sim C302-C306 \\sim C303-C305 \\sim C307-C303 \\sim C306-C304
\\sim C307-C305
 with sigma of 0.04
 C301-C303 \\sim C301-C307
 with sigma of 0.04
3. Restrained planarity
 C301, C302, C303, C304, C305, C306, C307
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306 \\sim C307: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205), C303(H303), C304(H304),
 C305(H305), C306(H306), C307(H307)
5.b Idealised Me refined as rotating group:
 C301(H30A,H30B,H30C)
;
_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 0.5000 0.2500 0.51904(4) 0.03698(19) Uani 1 2 d S T P . .
Ge2 Ge 0.56699(2) 0.21698(2) 0.40879(3) 0.03235(15) Uani 1 1 d . . . . .
Fe1 Fe 0.53420(4) 0.30209(5) 0.63086(5) 0.0522(2) Uani 1 1 d . . . . .
Fe2 Fe 0.67203(3) 0.16694(4) 0.40503(5) 0.0420(2) Uani 1 1 d . . . . .
O107 O 0.4216(3) 0.3827(3) 0.6322(3) 0.0780(15) Uani 1 1 d . . . . .
O109 O 0.5000 0.2500 0.7752(4) 0.085(2) Uani 1 2 d S T P . .
O207 O 0.6892(2) 0.2198(3) 0.2556(3) 0.0736(14) Uani 1 1 d . . . . .
O209 O 0.7350(2) 0.2782(2) 0.4675(3) 0.0673(13) Uani 1 1 d . . . . .
C101 C 0.6023(4) 0.3503(5) 0.6970(5) 0.082(2) Uani 1 1 d . . . . .
H101 H 0.5934 0.3702 0.7439 0.099 Uiso 1 1 calc R . . . .
C102 C 0.5981(4) 0.3787(4) 0.6256(4) 0.0710(19) Uani 1 1 d . . . . .
H102 H 0.5851 0.4214 0.6157 0.085 Uiso 1 1 calc R . . . .
C103 C 0.6166(3) 0.3328(3) 0.5703(4) 0.0581(15) Uani 1 1 d . . . . .
H103 H 0.6192 0.3398 0.5175 0.070 Uiso 1 1 calc R . . . .
C104 C 0.6301(3) 0.2756(4) 0.6076(4) 0.0659(18) Uani 1 1 d . . . . .
H104 H 0.6423 0.2366 0.5845 0.079 Uiso 1 1 calc R . . . .
C105 C 0.6224(4) 0.2862(5) 0.6864(4) 0.079(2) Uani 1 1 d . . . . .
H105 H 0.6295 0.2557 0.7250 0.095 Uiso 1 1 calc R . . . .
C106 C 0.4662(3) 0.3507(3) 0.6307(4) 0.0596(16) Uani 1 1 d . . . . .
C108 C 0.5000 0.2500 0.7097(5) 0.064(2) Uani 1 2 d S T P . .
C201 C 0.6305(3) 0.0861(3) 0.4564(4) 0.0585(16) Uani 1 1 d . . . . .
H201 H 0.5879 0.0830 0.4745 0.070 Uiso 1 1 calc R . . . .
C202 C 0.6513(3) 0.0704(3) 0.3829(4) 0.0581(16) Uani 1 1 d . . . . .
H202 H 0.6257 0.0556 0.3424 0.070 Uiso 1 1 calc R . . . .
C203 C 0.7191(3) 0.0814(3) 0.3818(5) 0.0649(18) Uani 1 1 d . . . . .
H203 H 0.7465 0.0749 0.3398 0.078 Uiso 1 1 calc R . . . .
C204 C 0.7379(3) 0.1028(3) 0.4518(5) 0.0638(18) Uani 1 1 d . . . . .
H204 H 0.7804 0.1131 0.4664 0.077 Uiso 1 1 calc R . . . .
C205 C 0.6834(3) 0.1069(3) 0.4981(4) 0.0600(16) Uani 1 1 d . . . . .
H205 H 0.6827 0.1212 0.5489 0.072 Uiso 1 1 calc R . . . .
C206 C 0.6808(3) 0.1994(3) 0.3147(4) 0.0528(14) Uani 1 1 d . . . . .
C208 C 0.7078(3) 0.2347(3) 0.4437(4) 0.0498(14) Uani 1 1 d . . . . .
C301 C 0.7670(7) 0.4098(7) 0.5946(9) 0.192(8) Uani 1 1 d D U . . .
H30A H 0.7414 0.4454 0.6137 0.287 Uiso 1 1 calc GR . . . .
H30B H 0.7561 0.3708 0.6223 0.287 Uiso 1 1 calc GR . . . .
H30C H 0.7582 0.4035 0.5409 0.287 Uiso 1 1 calc GR . . . .
C302 C 0.8287(5) 0.4227(5) 0.6040(5) 0.104(3) Uani 1 1 d D U . . .
C303 C 0.8679(6) 0.3838(5) 0.6505(5) 0.109(3) Uani 1 1 d D U . . .
H303 H 0.8516 0.3479 0.6771 0.131 Uiso 1 1 calc R . . . .
C304 C 0.9333(7) 0.4022(6) 0.6546(6) 0.125(4) Uani 1 1 d D U . . .
H304 H 0.9623 0.3766 0.6826 0.149 Uiso 1 1 calc R . . . .
C305 C 0.9547(6) 0.4538(7) 0.6204(7) 0.135(5) Uani 1 1 d D U . . .
H305 H 0.9977 0.4669 0.6281 0.163 Uiso 1 1 calc R . . . .
C306 C 0.9168(6) 0.4882(6) 0.5750(7) 0.125(4) Uani 1 1 d D U . . .
H306 H 0.9340 0.5230 0.5472 0.150 Uiso 1 1 calc R . . . .
C307 C 0.8558(5) 0.4739(4) 0.5687(5) 0.092(3) Uani 1 1 d D U . . .
H307 H 0.8294 0.5004 0.5382 0.110 Uiso 1 1 calc R . . . .


_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 Ge2 2.5056(7) 6_554 ?
Ge1 Ge2 2.5056(8) . ?
Ge1 Fe1 2.3757(10) . ?
Ge1 Fe1 2.3758(10) 6_554 ?
Ge2 Ge2 2.5162(8) 16_656 ?
Ge2 Ge2 2.5162(8) 11_666 ?
Ge2 Fe2 2.4371(9) . ?
Fe1 Fe1 2.6097(19) 6_554 ?
Fe1 C101 2.106(7) . ?
Fe1 C102 2.091(7) . ?
Fe1 C103 2.132(7) . ?
Fe1 C104 2.124(7) . ?
Fe1 C105 2.120(7) . ?
Fe1 C106 1.749(7) . ?
Fe1 C108 1.914(7) . ?
Fe2 C201 2.111(6) . ?
Fe2 C202 2.104(6) . ?
Fe2 C203 2.087(6) . ?
Fe2 C204 2.097(6) . ?
Fe2 C205 2.091(6) . ?
Fe2 C206 1.752(7) . ?
Fe2 C208 1.746(6) . ?
O107 C106 1.151(8) . ?
O109 C108 1.164(11) . ?
O207 C206 1.147(7) . ?
O209 C208 1.154(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.404(12) . ?
C101 C105 1.418(12) . ?
C102 H102 0.9500 . ?
C102 C103 1.429(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.397(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.425(10) . ?
C105 H105 0.9500 . ?
C108 Fe1 1.914(7) 6_554 ?
C201 H201 0.9500 . ?
C201 C202 1.415(10) . ?
C201 C205 1.401(9) . ?
C202 H202 0.9500 . ?
C202 C203 1.438(9) . ?
C203 H203 0.9500 . ?
C203 C204 1.379(11) . ?
C204 H204 0.9500 . ?
C204 C205 1.409(10) . ?
C205 H205 0.9500 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.330(15) . ?
C302 C303 1.421(12) . ?
C302 C307 1.366(11) . ?
C303 H303 0.9500 . ?
C303 C304 1.425(13) . ?
C304 H304 0.9500 . ?
C304 C305 1.318(13) . ?
C305 H305 0.9500 . ?
C305 C306 1.342(13) . ?
C306 H306 0.9500 . ?
C306 C307 1.317(12) . ?
C307 H307 0.9500 . ?

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
Ge2 Ge1 Ge2 77.24(3) 6_554 . ?
Fe1 Ge1 Ge2 127.65(2) 6_554 6_554 ?
Fe1 Ge1 Ge2 134.02(3) . 6_554 ?
Fe1 Ge1 Ge2 127.65(2) . . ?
Fe1 Ge1 Ge2 134.02(3) 6_554 . ?
Fe1 Ge1 Fe1 66.63(5) . 6_554 ?
Ge1 Ge2 Ge2 89.11(2) . 11_666 ?
Ge1 Ge2 Ge2 89.12(2) . 16_656 ?
Ge2 Ge2 Ge2 76.856(19) 16_656 11_666 ?
Fe2 Ge2 Ge1 130.19(3) . . ?
Fe2 Ge2 Ge2 126.86(3) . 16_656 ?
Fe2 Ge2 Ge2 128.07(3) . 11_666 ?
Ge1 Fe1 Fe1 56.69(2) . 6_554 ?
C101 Fe1 Ge1 152.9(2) . . ?
C101 Fe1 Fe1 140.6(3) . 6_554 ?
C101 Fe1 C103 65.7(3) . . ?
C101 Fe1 C104 66.0(3) . . ?
C101 Fe1 C105 39.2(3) . . ?
C102 Fe1 Ge1 120.5(2) . . ?
C102 Fe1 Fe1 173.0(2) . 6_554 ?
C102 Fe1 C101 39.1(3) . . ?
C102 Fe1 C103 39.5(3) . . ?
C102 Fe1 C104 65.6(3) . . ?
C102 Fe1 C105 65.4(3) . . ?
C103 Fe1 Ge1 87.74(17) . . ?
C103 Fe1 Fe1 134.10(17) . 6_554 ?
C104 Fe1 Ge1 90.16(19) . . ?
C104 Fe1 Fe1 107.5(2) . 6_554 ?
C104 Fe1 C103 38.3(3) . . ?
C105 Fe1 Ge1 125.4(2) . . ?
C105 Fe1 Fe1 110.3(3) . 6_554 ?
C105 Fe1 C103 65.0(3) . . ?
C105 Fe1 C104 39.2(3) . . ?
C106 Fe1 Ge1 91.2(2) . . ?
C106 Fe1 Fe1 92.3(2) . 6_554 ?
C106 Fe1 C101 105.9(3) . . ?
C106 Fe1 C102 94.2(3) . . ?
C106 Fe1 C103 118.8(3) . . ?
C106 Fe1 C104 157.0(3) . . ?
C106 Fe1 C105 143.2(3) . . ?
C106 Fe1 C108 91.6(2) . . ?
C108 Fe1 Ge1 103.69(19) . . ?
C108 Fe1 Fe1 47.01(19) . 6_554 ?
C108 Fe1 C101 96.8(3) . . ?
C108 Fe1 C102 135.2(3) . . ?
C108 Fe1 C103 147.5(2) . . ?
C108 Fe1 C104 110.3(2) . . ?
C108 Fe1 C105 84.1(3) . . ?
C201 Fe2 Ge2 87.80(17) . . ?
C202 Fe2 Ge2 103.44(18) . . ?
C202 Fe2 C201 39.2(3) . . ?
C203 Fe2 Ge2 143.2(2) . . ?
C203 Fe2 C201 65.9(3) . . ?
C203 Fe2 C202 40.1(3) . . ?
C203 Fe2 C204 38.5(3) . . ?
C203 Fe2 C205 65.5(3) . . ?
C204 Fe2 Ge2 149.1(2) . . ?
C204 Fe2 C201 65.5(2) . . ?
C204 Fe2 C202 66.1(3) . . ?
C205 Fe2 Ge2 109.9(2) . . ?
C205 Fe2 C201 39.0(3) . . ?
C205 Fe2 C202 66.0(3) . . ?
C205 Fe2 C204 39.3(3) . . ?
C206 Fe2 Ge2 87.31(19) . . ?
C206 Fe2 C201 138.7(3) . . ?
C206 Fe2 C202 102.9(3) . . ?
C206 Fe2 C203 95.9(3) . . ?
C206 Fe2 C204 122.8(3) . . ?
C206 Fe2 C205 161.0(3) . . ?
C208 Fe2 Ge2 91.53(18) . . ?
C208 Fe2 C201 131.2(3) . . ?
C208 Fe2 C202 160.5(3) . . ?
C208 Fe2 C203 125.0(3) . . ?
C208 Fe2 C204 94.7(3) . . ?
C208 Fe2 C205 97.4(3) . . ?
C208 Fe2 C206 90.0(3) . . ?
Fe1 C101 H101 124.5 . . ?
C102 C101 Fe1 69.9(4) . . ?
C102 C101 H101 126.3 . . ?
C102 C101 C105 107.5(7) . . ?
C105 C101 Fe1 70.9(4) . . ?
C105 C101 H101 126.3 . . ?
Fe1 C102 H102 123.1 . . ?
C101 C102 Fe1 71.0(4) . . ?
C101 C102 H102 125.7 . . ?
C101 C102 C103 108.5(7) . . ?
C103 C102 Fe1 71.8(4) . . ?
C103 C102 H102 125.7 . . ?
Fe1 C103 H103 126.2 . . ?
C102 C103 Fe1 68.7(4) . . ?
C102 C103 H103 126.1 . . ?
C104 C103 Fe1 70.5(4) . . ?
C104 C103 C102 107.8(7) . . ?
C104 C103 H103 126.1 . . ?
Fe1 C104 H104 124.2 . . ?
C103 C104 Fe1 71.1(4) . . ?
C103 C104 H104 126.0 . . ?
C103 C104 C105 108.0(7) . . ?
C105 C104 Fe1 70.2(4) . . ?
C105 C104 H104 126.0 . . ?
Fe1 C105 H105 125.3 . . ?
C101 C105 Fe1 69.8(4) . . ?
C101 C105 C104 108.1(7) . . ?
C101 C105 H105 125.9 . . ?
C104 C105 Fe1 70.5(4) . . ?
C104 C105 H105 125.9 . . ?
O107 C106 Fe1 178.7(6) . . ?
Fe1 C108 Fe1 86.0(4) . 6_554 ?
O109 C108 Fe1 137.01(19) . . ?
O109 C108 Fe1 137.01(19) . 6_554 ?
Fe2 C201 H201 125.9 . . ?
C202 C201 Fe2 70.1(4) . . ?
C202 C201 H201 125.8 . . ?
C205 C201 Fe2 69.8(4) . . ?
C205 C201 H201 125.8 . . ?
C205 C201 C202 108.4(6) . . ?
Fe2 C202 H202 124.8 . . ?
C201 C202 Fe2 70.6(4) . . ?
C201 C202 H202 126.9 . . ?
C201 C202 C203 106.3(6) . . ?
C203 C202 Fe2 69.3(4) . . ?
C203 C202 H202 126.9 . . ?
Fe2 C203 H203 124.2 . . ?
C202 C203 Fe2 70.6(3) . . ?
C202 C203 H203 125.6 . . ?
C204 C203 Fe2 71.2(4) . . ?
C204 C203 C202 108.7(6) . . ?
C204 C203 H203 125.6 . . ?
Fe2 C204 H204 125.3 . . ?
C203 C204 Fe2 70.3(4) . . ?
C203 C204 H204 125.8 . . ?
C203 C204 C205 108.3(6) . . ?
C205 C204 Fe2 70.1(3) . . ?
C205 C204 H204 125.8 . . ?
Fe2 C205 H205 123.9 . . ?
C201 C205 Fe2 71.3(4) . . ?
C201 C205 C204 108.3(6) . . ?
C201 C205 H205 125.9 . . ?
C204 C205 Fe2 70.6(4) . . ?
C204 C205 H205 125.9 . . ?
O207 C206 Fe2 177.1(5) . . ?
O209 C208 Fe2 175.7(5) . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
C301 C302 C303 121.1(12) . . ?
C301 C302 C307 120.3(12) . . ?
C307 C302 C303 118.6(9) . . ?
C302 C303 H303 122.3 . . ?
C302 C303 C304 115.4(10) . . ?
C304 C303 H303 122.3 . . ?
C303 C304 H304 119.2 . . ?
C305 C304 C303 121.7(12) . . ?
C305 C304 H304 119.2 . . ?
C304 C305 H305 119.5 . . ?
C304 C305 C306 121.0(12) . . ?
C306 C305 H305 119.5 . . ?
C305 C306 H306 119.8 . . ?
C307 C306 C305 120.3(12) . . ?
C307 C306 H306 119.8 . . ?
C302 C307 H307 118.6 . . ?
C306 C307 C302 122.8(10) . . ?
C306 C307 H307 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, Et2O, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_GeFe3C20H15ClO5
_database_code_depnum_ccdc_archive 'CCDC 1878049'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University T?bingen
Germany
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Cl Fe3 Ge O5'
_chemical_formula_sum            'C20 H15 Cl Fe3 Ge O5'
_chemical_formula_weight         610.91
_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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6340(12)
_cell_length_b                   9.1694(8)
_cell_length_c                   17.4443(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.6570(10)
_cell_angle_gamma                90
_cell_volume                     2026.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7844
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.572
_cell_measurement_theta_min      2.432
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    3.736
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0616 before and 0.0380 after correction. The Ratio of minimum to maximum transmission is 0.7508. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.239
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19341
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5400
_reflns_number_total             6230
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.050
_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)+(0.0348P)²+0.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C11(H11), C12(H12), C13(H13), C14(H14), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.22629(2) 0.93052(2) 0.20548(2) 0.01285(5) Uani 1 1 d . . . . .
Fe1 Fe 0.26426(2) 1.01827(3) 0.34066(2) 0.01380(6) Uani 1 1 d . . . . .
Fe2 Fe 0.20684(2) 0.69047(3) 0.15349(2) 0.01409(6) Uani 1 1 d . . . . .
Fe3 Fe 0.32629(2) 0.89380(3) 0.12368(2) 0.01334(6) Uani 1 1 d . . . . .
Cl1 Cl 0.07719(4) 1.06620(6) 0.13506(3) 0.02870(11) Uani 1 1 d . . . . .
O16 O 0.43411(12) 0.81443(17) 0.42037(9) 0.0278(3) Uani 1 1 d . . . . .
O18 O 0.09094(12) 0.82857(18) 0.33463(10) 0.0331(4) Uani 1 1 d . . . . .
O27 O 0.34726(13) 0.57017(17) 0.30862(9) 0.0312(3) Uani 1 1 d . . . . .
O37 O 0.51502(12) 0.85457(19) 0.26990(9) 0.0319(3) Uani 1 1 d . . . . .
O322 O 0.36133(13) 0.59444(16) 0.08591(10) 0.0284(3) Uani 1 1 d . . . . .
C1AA C 0.37392(17) 1.1890(2) 0.37289(14) 0.0268(4) Uani 1 1 d . . . . .
H1AA H 0.4457 1.1794 0.3787 0.032 Uiso 1 1 calc R . . . .
C11 C 0.19541(17) 1.2262(2) 0.31721(13) 0.0250(4) Uani 1 1 d . . . . .
H11 H 0.1262 1.2456 0.2790 0.030 Uiso 1 1 calc R . . . .
C12 C 0.22377(16) 1.1918(2) 0.40227(12) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.1767 1.1857 0.4309 0.030 Uiso 1 1 calc R . . . .
C13 C 0.33312(16) 1.1683(2) 0.43658(13) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.3729 1.1432 0.4923 0.030 Uiso 1 1 calc R . . . .
C14 C 0.28921(18) 1.2261(2) 0.29983(13) 0.0269(4) Uani 1 1 d . . . . .
H14 H 0.2941 1.2474 0.2480 0.032 Uiso 1 1 calc R . . . .
C15 C 0.36511(15) 0.8898(2) 0.38550(11) 0.0182(4) Uani 1 1 d . . . . .
C17 C 0.15890(15) 0.9033(2) 0.33659(12) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.29393(16) 0.6231(2) 0.24783(12) 0.0187(4) Uani 1 1 d . . . . .
C31 C 0.22030(17) 1.0004(2) 0.01659(12) 0.0260(4) Uani 1 1 d . . . . .
H31 H 0.1456 0.9933 -0.0032 0.031 Uiso 1 1 calc R . . . .
C32 C 0.28326(18) 1.1043(2) 0.07409(13) 0.0264(4) Uani 1 1 d . . . . .
H32 H 0.2579 1.1798 0.0992 0.032 Uiso 1 1 calc R . . . .
C33 C 0.38921(18) 1.0762(2) 0.08736(13) 0.0281(5) Uani 1 1 d . . . . .
H33 H 0.4481 1.1292 0.1232 0.034 Uiso 1 1 calc R . . . .
C34 C 0.39365(18) 0.9550(2) 0.03811(13) 0.0283(5) Uani 1 1 d . . . . .
H34 H 0.4557 0.9122 0.0352 0.034 Uiso 1 1 calc R . . . .
C35 C 0.28894(19) 0.9099(2) -0.00572(12) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.2681 0.8315 -0.0439 0.033 Uiso 1 1 calc R . . . .
C36 C 0.43908(15) 0.8698(2) 0.21312(12) 0.0195(4) Uani 1 1 d . . . . .
C321 C 0.31821(15) 0.6843(2) 0.11072(11) 0.0184(4) Uani 1 1 d . . . . .
C21 C 0.08153(18) 0.5755(3) 0.16506(16) 0.0367(6) Uani 1 1 d . . . A 1
H21 H 0.0803 0.5421 0.2162 0.044 Uiso 1 1 calc R . . A 1
C22 C 0.12218(19) 0.4977(2) 0.11306(16) 0.0355(5) Uani 1 1 d . . . A 1
H22 H 0.1528 0.4031 0.1231 0.043 Uiso 1 1 calc R . . A 1
C23 C 0.10902(19) 0.5857(3) 0.04378(14) 0.0337(5) Uani 1 1 d . . . A 1
H23 H 0.1287 0.5609 -0.0015 0.040 Uiso 1 1 calc R . . A 1
C24 C 0.06123(16) 0.7176(3) 0.05377(14) 0.0323(5) Uani 1 1 d . . . A 1
H24 H 0.0439 0.7979 0.0167 0.039 Uiso 1 1 calc R . . A 1
C25 C 0.04395(16) 0.7086(3) 0.12837(16) 0.0350(5) Uani 1 1 d . . . A 1
H25 H 0.0119 0.7816 0.1499 0.042 Uiso 1 1 calc R . . A 1


_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 Fe1 2.3611(3) . ?
Ge1 Fe2 2.3581(4) . ?
Ge1 Fe3 2.3332(3) . ?
Ge1 Cl1 2.3122(5) . ?
Fe1 C1AA 2.093(2) . ?
Fe1 C11 2.097(2) . ?
Fe1 C12 2.1044(19) . ?
Fe1 C13 2.1013(19) . ?
Fe1 C14 2.106(2) . ?
Fe1 C15 1.760(2) . ?
Fe1 C17 1.762(2) . ?
Fe2 Fe3 2.6502(4) . ?
Fe2 C26 1.749(2) . ?
Fe2 C321 1.9239(18) . ?
Fe2 C21 2.080(2) . ?
Fe2 C22 2.087(2) . ?
Fe2 C23 2.117(2) . ?
Fe2 C24 2.117(2) . ?
Fe2 C25 2.106(2) . ?
Fe3 C31 2.131(2) . ?
Fe3 C32 2.1081(19) . ?
Fe3 C33 2.0820(19) . ?
Fe3 C34 2.0973(19) . ?
Fe3 C35 2.1279(19) . ?
Fe3 C36 1.754(2) . ?
Fe3 C321 1.9324(19) . ?
O16 C15 1.145(2) . ?
O18 C17 1.143(2) . ?
O27 C26 1.149(2) . ?
O37 C36 1.147(2) . ?
O322 C321 1.183(2) . ?
C1AA C13 1.427(3) . ?
C1AA C14 1.410(3) . ?
C11 C12 1.424(3) . ?
C11 C14 1.419(3) . ?
C12 C13 1.403(3) . ?
C31 C32 1.419(3) . ?
C31 C35 1.409(3) . ?
C32 C33 1.400(3) . ?
C33 C34 1.420(3) . ?
C34 C35 1.410(3) . ?
C21 C22 1.418(4) . ?
C21 C25 1.386(4) . ?
C22 C23 1.408(3) . ?
C23 C24 1.415(3) . ?
C24 C25 1.408(3) . ?

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
Fe2 Ge1 Fe1 130.865(12) . . ?
Fe3 Ge1 Fe1 134.242(13) . . ?
Fe3 Ge1 Fe2 68.790(10) . . ?
Cl1 Ge1 Fe1 99.962(16) . . ?
Cl1 Ge1 Fe2 110.238(17) . . ?
Cl1 Ge1 Fe3 110.510(17) . . ?
C1AA Fe1 Ge1 113.25(6) . . ?
C1AA Fe1 C11 66.20(8) . . ?
C1AA Fe1 C12 66.01(8) . . ?
C1AA Fe1 C13 39.78(8) . . ?
C1AA Fe1 C14 39.23(9) . . ?
C11 Fe1 Ge1 101.39(6) . . ?
C11 Fe1 C12 39.61(8) . . ?
C11 Fe1 C13 66.20(8) . . ?
C11 Fe1 C14 39.46(8) . . ?
C12 Fe1 Ge1 139.95(6) . . ?
C12 Fe1 C14 66.05(8) . . ?
C13 Fe1 Ge1 152.54(6) . . ?
C13 Fe1 C12 38.97(8) . . ?
C13 Fe1 C14 66.18(9) . . ?
C14 Fe1 Ge1 88.50(6) . . ?
C15 Fe1 Ge1 93.62(6) . . ?
C15 Fe1 C1AA 91.03(9) . . ?
C15 Fe1 C11 156.24(9) . . ?
C15 Fe1 C12 126.04(8) . . ?
C15 Fe1 C13 92.19(8) . . ?
C15 Fe1 C14 123.99(9) . . ?
C15 Fe1 C17 96.24(9) . . ?
C17 Fe1 Ge1 83.15(6) . . ?
C17 Fe1 C1AA 161.66(8) . . ?
C17 Fe1 C11 103.68(9) . . ?
C17 Fe1 C12 96.28(9) . . ?
C17 Fe1 C13 122.82(9) . . ?
C17 Fe1 C14 139.38(9) . . ?
Ge1 Fe2 Fe3 55.162(10) . . ?
C26 Fe2 Ge1 91.55(6) . . ?
C26 Fe2 Fe3 100.39(6) . . ?
C26 Fe2 C321 89.75(8) . . ?
C26 Fe2 C21 91.51(9) . . ?
C26 Fe2 C22 96.75(9) . . ?
C26 Fe2 C23 132.29(9) . . ?
C26 Fe2 C24 156.94(9) . . ?
C26 Fe2 C25 121.43(9) . . ?
C321 Fe2 Ge1 100.58(6) . . ?
C321 Fe2 Fe3 46.72(6) . . ?
C321 Fe2 C21 144.78(10) . . ?
C321 Fe2 C22 105.15(9) . . ?
C321 Fe2 C23 87.72(9) . . ?
C321 Fe2 C24 108.65(9) . . ?
C321 Fe2 C25 147.60(9) . . ?
C21 Fe2 Ge1 114.56(8) . . ?
C21 Fe2 Fe3 164.13(8) . . ?
C21 Fe2 C22 39.79(10) . . ?
C21 Fe2 C23 65.90(10) . . ?
C21 Fe2 C24 65.44(9) . . ?
C21 Fe2 C25 38.66(10) . . ?
C22 Fe2 Ge1 152.93(8) . . ?
C22 Fe2 Fe3 146.41(8) . . ?
C22 Fe2 C23 39.15(10) . . ?
C22 Fe2 C24 65.64(9) . . ?
C22 Fe2 C25 65.62(10) . . ?
C23 Fe2 Ge1 135.67(7) . . ?
C23 Fe2 Fe3 111.70(7) . . ?
C24 Fe2 Ge1 98.32(7) . . ?
C24 Fe2 Fe3 102.36(6) . . ?
C24 Fe2 C23 39.04(10) . . ?
C25 Fe2 Ge1 88.08(7) . . ?
C25 Fe2 Fe3 125.51(7) . . ?
C25 Fe2 C23 65.38(10) . . ?
C25 Fe2 C24 38.95(10) . . ?
Ge1 Fe3 Fe2 56.048(9) . . ?
C31 Fe3 Ge1 96.29(6) . . ?
C31 Fe3 Fe2 103.17(6) . . ?
C32 Fe3 Ge1 88.96(6) . . ?
C32 Fe3 Fe2 128.80(6) . . ?
C32 Fe3 C31 39.12(8) . . ?
C32 Fe3 C35 65.15(8) . . ?
C33 Fe3 Ge1 118.01(7) . . ?
C33 Fe3 Fe2 167.63(7) . . ?
C33 Fe3 C31 65.60(9) . . ?
C33 Fe3 C32 39.03(9) . . ?
C33 Fe3 C34 39.71(9) . . ?
C33 Fe3 C35 65.52(8) . . ?
C34 Fe3 Ge1 154.81(6) . . ?
C34 Fe3 Fe2 142.19(7) . . ?
C34 Fe3 C31 65.59(8) . . ?
C34 Fe3 C32 65.90(8) . . ?
C34 Fe3 C35 38.98(9) . . ?
C35 Fe3 Ge1 132.35(6) . . ?
C35 Fe3 Fe2 109.46(6) . . ?
C35 Fe3 C31 38.64(8) . . ?
C36 Fe3 Ge1 89.57(6) . . ?
C36 Fe3 Fe2 97.91(6) . . ?
C36 Fe3 C31 157.76(9) . . ?
C36 Fe3 C32 120.00(9) . . ?
C36 Fe3 C33 92.71(9) . . ?
C36 Fe3 C34 101.32(9) . . ?
C36 Fe3 C35 137.75(9) . . ?
C36 Fe3 C321 88.43(9) . . ?
C321 Fe3 Ge1 101.19(5) . . ?
C321 Fe3 Fe2 46.46(5) . . ?
C321 Fe3 C31 111.26(8) . . ?
C321 Fe3 C32 150.10(8) . . ?
C321 Fe3 C33 140.79(8) . . ?
C321 Fe3 C34 101.74(8) . . ?
C321 Fe3 C35 87.92(8) . . ?
C13 C1AA Fe1 70.41(12) . . ?
C14 C1AA Fe1 70.85(12) . . ?
C14 C1AA C13 108.13(18) . . ?
C12 C11 Fe1 70.47(11) . . ?
C14 C11 Fe1 70.59(12) . . ?
C14 C11 C12 107.64(19) . . ?
C11 C12 Fe1 69.92(11) . . ?
C13 C12 Fe1 70.39(11) . . ?
C13 C12 C11 108.40(18) . . ?
C1AA C13 Fe1 69.81(11) . . ?
C12 C13 Fe1 70.63(11) . . ?
C12 C13 C1AA 107.80(19) . . ?
C1AA C14 Fe1 69.92(12) . . ?
C1AA C14 C11 108.02(18) . . ?
C11 C14 Fe1 69.95(12) . . ?
O16 C15 Fe1 174.01(17) . . ?
O18 C17 Fe1 179.4(2) . . ?
O27 C26 Fe2 175.35(17) . . ?
C32 C31 Fe3 69.57(11) . . ?
C35 C31 Fe3 70.56(12) . . ?
C35 C31 C32 107.49(19) . . ?
C31 C32 Fe3 71.32(11) . . ?
C33 C32 Fe3 69.48(12) . . ?
C33 C32 C31 108.12(19) . . ?
C32 C33 Fe3 71.49(11) . . ?
C32 C33 C34 108.43(19) . . ?
C34 C33 Fe3 70.72(11) . . ?
C33 C34 Fe3 69.56(11) . . ?
C35 C34 Fe3 71.69(11) . . ?
C35 C34 C33 107.27(19) . . ?
C31 C35 Fe3 70.80(11) . . ?
C31 C35 C34 108.68(19) . . ?
C34 C35 Fe3 69.34(11) . . ?
O37 C36 Fe3 177.53(16) . . ?
Fe2 C321 Fe3 86.82(8) . . ?
O322 C321 Fe2 137.05(16) . . ?
O322 C321 Fe3 136.11(15) . . ?
C22 C21 Fe2 70.36(12) . . ?
C25 C21 Fe2 71.68(12) . . ?
C25 C21 C22 108.2(2) . . ?
C21 C22 Fe2 69.84(12) . . ?
C23 C22 Fe2 71.58(12) . . ?
C23 C22 C21 107.7(2) . . ?
C22 C23 Fe2 69.27(13) . . ?
C22 C23 C24 107.6(2) . . ?
C24 C23 Fe2 70.47(12) . . ?
C23 C24 Fe2 70.49(12) . . ?
C25 C24 Fe2 70.11(12) . . ?
C25 C24 C23 107.8(2) . . ?
C21 C25 Fe2 69.66(13) . . ?
C21 C25 C24 108.6(2) . . ?
C24 C25 Fe2 70.94(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ge6Fe6C63H54O12
_database_code_depnum_ccdc_archive 'CCDC 1878047'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University T?bingen
Germany
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Fe6 Ge6 O12, 3(C7 H8)'
_chemical_formula_sum            'C63 H54 Fe6 Ge6 O12'
_chemical_formula_weight         1773.70
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.133(2)
_cell_length_b                   11.6457(8)
_cell_length_c                   19.5361(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.2250(10)
_cell_angle_gamma                90
_cell_volume                     6602.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.419
_cell_measurement_theta_min      2.168
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.6919. 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    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_min         1.884
_diffrn_ambient_temperature      150.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6710
_reflns_number_total             10079
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.051
_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)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C401-C402
 1.51 with sigma of 0.02
 C415-C416
 1.51 with sigma of 0.02
 C417-C416 = C418-C417 = C419-C418 = C420-C419 = C412-C411 = C411-C410 = C410-
 C409 = C421-C416 = C414-C409 = C414-C413 = C421-C420 = C413-C412
 1.41 with sigma of 0.02
 C408-C409
 1.51 with sigma of 0.02
3. Restrained planarity
 C401, C402, C403, C404, C405, C406, C407
 with sigma of 0.1
 C415, C416, C417, C418, C419, C420, C421
 with sigma of 0.1
 C111, C112, C113, C114, C115
 with sigma of 0.1
 C211, C212, C213, C214, C215
 with sigma of 0.1
 C408, C409, C410, C411, C412, C413, C414
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C401 \\sim C402 \\sim C403 \\sim C404 \\sim C405 \\sim C406 \\sim C407: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C415 \\sim C416 \\sim C417 \\sim C418 \\sim C419 \\sim C420 \\sim C421: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C408 \\sim C411 \\sim C412 \\sim C413 \\sim C414: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(C418) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C410) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C201, C202, C203, C204, C205
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C401, C402, C403, C404, C405, C406, C407
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C415, C416, C417, C418, C419, C420, C421
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C211, C212, C213, C214, C215
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C408, C411, C412, C413, C414
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H113)=Sof(C114)=
 Sof(H114)=Sof(C115)=Sof(H115)=Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=
 Sof(C213)=Sof(H213)=Sof(C214)=Sof(H214)=Sof(C215)=Sof(H215)=Sof(C408)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C411)=Sof(H411)=Sof(C412)=Sof(H412)=
 Sof(C413)=Sof(H413)=Sof(C414)=Sof(H414)=Sof(C409)=Sof(C410)=Sof(H410)=1-FVAR(1)
 Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(C104)=
 Sof(H104)=Sof(C105)=Sof(H105)=Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=
 Sof(C203)=Sof(H203)=Sof(C204)=Sof(H204)=Sof(C205)=Sof(H205)=Sof(C415)=
 Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C416)=Sof(C417)=Sof(H417)=Sof(C418)=
 Sof(H418)=Sof(C419)=Sof(H419)=Sof(C420)=Sof(H420)=Sof(C421)=Sof(H421)=FVAR(1)
 Fixed Sof: C401(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C402(0.5) C403(0.5)
 H403(0.5) C404(0.5) H404(0.5) C405(0.5) H405(0.5) C406(0.5) H406(0.5)
 C407(0.5) H407(0.5)
7.a Me refined with riding coordinates:
 C415(H41A,H41B,H41C)
7.b Aromatic/amide H refined with riding coordinates:
 C301(H301), C302(H302), C303(H303), C304(H304), C305(H305), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C201(H201), C202(H202),
 C203(H203), C204(H204), C205(H205), C111(H111), C112(H112), C113(H113),
 C114(H114), C115(H115), C211(H211), C212(H212), C213(H213), C214(H214),
 C215(H215), C417(H417), C418(H418), C419(H419), C420(H420), C421(H421),
 C411(H411), C412(H412), C413(H413), C414(H414), C410(H410), C403(H403),
 C404(H404), C405(H405), C406(H406), C407(H407)
7.c Fitted hexagon refined as free rotating group:
 C416(C417,C418,C419,C420,C421), C411(C412,C413,C414,C409,C410), C402(C403,
 C404,C405,C406,C407)
7.d Idealised Me refined as rotating group:
 C408(H40A,H40B,H40C), C401(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.03463(2) 0.79558(3) 0.34446(2) 0.02732(9) Uani 1 1 d . . . . .
Ge2 Ge 0.04926(2) 0.79463(3) 0.22509(2) 0.02867(9) Uani 1 1 d . . . . .
Ge3 Ge 0.04152(2) 0.98305(3) 0.28543(2) 0.02506(9) Uani 1 1 d . . . . .
Fe1 Fe 0.07843(2) 0.73159(4) 0.46617(2) 0.03187(12) Uani 1 1 d . . . . .
Fe2 Fe 0.10782(2) 0.70249(5) 0.19176(3) 0.04190(14) Uani 1 1 d . . . . .
Fe3 Fe 0.09050(2) 1.14688(4) 0.32590(2) 0.03059(12) Uani 1 1 d . . . . .
O12 O 0.04122(14) 0.9252(3) 0.51894(17) 0.0849(12) Uani 1 1 d . . . . .
O14 O 0.15420(12) 0.8680(3) 0.45679(19) 0.0875(12) Uani 1 1 d . . . . .
O22 O 0.05815(14) 0.4915(3) 0.1930(2) 0.0788(10) Uani 1 1 d . . . . .
O24 O 0.16160(13) 0.6736(4) 0.34625(19) 0.1086(15) Uani 1 1 d . . . . .
O32 O 0.16569(9) 1.0027(2) 0.32336(16) 0.0545(7) Uani 1 1 d . . . . .
O34 O 0.06216(11) 1.2055(3) 0.17152(15) 0.0595(8) Uani 1 1 d . . . . .
C11 C 0.05569(16) 0.8488(4) 0.49667(19) 0.0513(10) Uani 1 1 d . . . . .
C13 C 0.12366(15) 0.8137(4) 0.4592(2) 0.0551(11) Uani 1 1 d . . . . .
C21 C 0.07731(15) 0.5758(4) 0.1911(2) 0.0505(10) Uani 1 1 d . . . . .
C23 C 0.14014(15) 0.6884(5) 0.2855(3) 0.0687(14) Uani 1 1 d . . . . .
C31 C 0.13557(12) 1.0586(3) 0.32468(18) 0.0378(8) Uani 1 1 d . . . . .
C33 C 0.07317(13) 1.1802(3) 0.2320(2) 0.0410(8) Uani 1 1 d . . . . .
C301 C 0.12815(16) 1.2473(5) 0.4170(3) 0.0668(14) Uani 1 1 d . . . . .
H301 H 0.1605 1.2593 0.4338 0.080 Uiso 1 1 calc R . . . .
C302 C 0.09537(19) 1.3139(4) 0.3673(3) 0.0676(14) Uani 1 1 d . . . . .
H302 H 0.1010 1.3798 0.3432 0.081 Uiso 1 1 calc R . . . .
C303 C 0.05164(14) 1.2678(4) 0.3580(2) 0.0500(10) Uani 1 1 d . . . . .
H303 H 0.0229 1.2974 0.3264 0.060 Uiso 1 1 calc R . . . .
C304 C 0.05786(14) 1.1717(4) 0.4029(2) 0.0489(10) Uani 1 1 d . . . . .
H304 H 0.0343 1.1248 0.4083 0.059 Uiso 1 1 calc R . . . .
C305 C 0.10546(17) 1.1573(4) 0.4387(2) 0.0636(13) Uani 1 1 d . . . . .
H305 H 0.1200 1.0973 0.4720 0.076 Uiso 1 1 calc R . . . .
C101 C 0.0558(5) 0.5644(18) 0.4277(11) 0.039(3) Uani 0.495(8) 1 d . U P A 1
H101 H 0.0358 0.5422 0.3800 0.046 Uiso 0.495(8) 1 calc R . P A 1
C102 C 0.0422(4) 0.5972(10) 0.4867(6) 0.039(2) Uani 0.495(8) 1 d . U P A 1
H102 H 0.0114 0.6047 0.4847 0.047 Uiso 0.495(8) 1 calc R . P A 1
C103 C 0.0843(4) 0.6177(7) 0.5519(5) 0.031(2) Uani 0.495(8) 1 d . U P A 1
H103 H 0.0857 0.6382 0.5998 0.037 Uiso 0.495(8) 1 calc R . P A 1
C104 C 0.1220(3) 0.6009(8) 0.5287(5) 0.0307(19) Uani 0.495(8) 1 d . U P A 1
H104 H 0.1535 0.6086 0.5590 0.037 Uiso 0.495(8) 1 calc R . P A 1
C105 C 0.1052(4) 0.5705(12) 0.4527(5) 0.037(2) Uani 0.495(8) 1 d . U P A 1
H105 H 0.1235 0.5567 0.4237 0.044 Uiso 0.495(8) 1 calc R . P A 1
C201 C 0.0950(6) 0.7248(14) 0.0822(9) 0.054(4) Uani 0.495(8) 1 d . U P A 1
H201 H 0.0688 0.6933 0.0447 0.065 Uiso 0.495(8) 1 calc R . P A 1
C202 C 0.1402(7) 0.6646(17) 0.1155(10) 0.044(3) Uani 0.495(8) 1 d . U P A 1
H202 H 0.1489 0.5904 0.1048 0.053 Uiso 0.495(8) 1 calc R . P A 1
C203 C 0.1673(5) 0.7471(11) 0.1677(8) 0.046(3) Uani 0.495(8) 1 d . U P A 1
H203 H 0.1984 0.7366 0.1992 0.055 Uiso 0.495(8) 1 calc R . P A 1
C204 C 0.1402(5) 0.8488(11) 0.1652(7) 0.051(3) Uani 0.495(8) 1 d . U P A 1
H204 H 0.1502 0.9161 0.1941 0.061 Uiso 0.495(8) 1 calc R . P A 1
C205 C 0.0961(5) 0.8295(11) 0.1122(8) 0.049(3) Uani 0.495(8) 1 d . U P A 1
H205 H 0.0711 0.8820 0.0995 0.059 Uiso 0.495(8) 1 calc R . P A 1
C111 C 0.0671(6) 0.5640(17) 0.4276(12) 0.050(4) Uani 0.505(8) 1 d . U P A 2
H111 H 0.0604 0.5453 0.3775 0.060 Uiso 0.505(8) 1 calc R . P A 2
C112 C 0.0357(5) 0.5866(12) 0.4569(7) 0.057(3) Uani 0.505(8) 1 d . U P A 2
H112 H 0.0032 0.5848 0.4318 0.068 Uiso 0.505(8) 1 calc R . P A 2
C113 C 0.0582(5) 0.6133(8) 0.5303(7) 0.051(2) Uani 0.505(8) 1 d . U P A 2
H113 H 0.0441 0.6341 0.5643 0.061 Uiso 0.505(8) 1 calc R . P A 2
C114 C 0.1066(5) 0.6036(10) 0.5453(6) 0.055(3) Uani 0.505(8) 1 d . U P A 2
H114 H 0.1311 0.6164 0.5908 0.066 Uiso 0.505(8) 1 calc R . P A 2
C115 C 0.1101(5) 0.5715(14) 0.4791(7) 0.058(3) Uani 0.505(8) 1 d . U P A 2
H115 H 0.1380 0.5571 0.4712 0.070 Uiso 0.505(8) 1 calc R . P A 2
C211 C 0.0976(5) 0.6894(10) 0.0771(7) 0.032(2) Uani 0.505(8) 1 d . U P A 2
H211 H 0.0808 0.6303 0.0450 0.038 Uiso 0.505(8) 1 calc R . P A 2
C212 C 0.1450(7) 0.6887(16) 0.1220(10) 0.046(3) Uani 0.505(8) 1 d . U P A 2
H212 H 0.1655 0.6269 0.1246 0.055 Uiso 0.505(8) 1 calc R . P A 2
C213 C 0.1575(5) 0.7887(12) 0.1614(8) 0.054(3) Uani 0.505(8) 1 d . U P A 2
H213 H 0.1872 0.8086 0.1951 0.065 Uiso 0.505(8) 1 calc R . P A 2
C214 C 0.1166(5) 0.8568(10) 0.1413(6) 0.047(3) Uani 0.505(8) 1 d . U P A 2
H214 H 0.1141 0.9311 0.1596 0.057 Uiso 0.505(8) 1 calc R . P A 2
C215 C 0.0809(4) 0.7948(11) 0.0899(6) 0.043(2) Uani 0.505(8) 1 d . U P A 2
H215 H 0.0501 0.8207 0.0672 0.051 Uiso 0.505(8) 1 calc R . P A 2
C415 C 0.1749(4) 1.1022(10) 0.1582(7) 0.113(5) Uani 0.495(8) 1 d D U P A 1
H41A H 0.1553 1.0903 0.1872 0.169 Uiso 0.495(8) 1 calc R . P A 1
H41B H 0.1561 1.0972 0.1058 0.169 Uiso 0.495(8) 1 calc R . P A 1
H41C H 0.1989 1.0431 0.1708 0.169 Uiso 0.495(8) 1 calc R . P A 1
C416 C 0.1960(3) 1.2138(6) 0.1742(6) 0.080(4) Uani 0.495(8) 1 d D U P A 1
C417 C 0.2254(3) 1.2489(8) 0.1390(5) 0.085(4) Uani 0.495(8) 1 d DG U P A 1
H417 H 0.2314 1.1993 0.1049 0.102 Uiso 0.495(8) 1 calc R . P A 1
C418 C 0.2460(3) 1.3565(9) 0.1537(5) 0.072(3) Uani 0.495(8) 1 d DG U P A 1
H418 H 0.2661 1.3805 0.1297 0.086 Uiso 0.495(8) 1 calc R . P A 1
C419 C 0.2372(4) 1.4291(6) 0.2036(6) 0.080(4) Uani 0.495(8) 1 d DG U P A 1
H419 H 0.2513 1.5026 0.2137 0.096 Uiso 0.495(8) 1 calc R . P A 1
C420 C 0.2078(5) 1.3940(9) 0.2388(6) 0.090(4) Uani 0.495(8) 1 d DG U P A 1
H420 H 0.2018 1.4436 0.2729 0.108 Uiso 0.495(8) 1 calc R . P A 1
C421 C 0.1872(4) 1.2863(10) 0.2241(7) 0.096(4) Uani 0.495(8) 1 d DG U P A 1
H421 H 0.1671 1.2623 0.2481 0.115 Uiso 0.495(8) 1 calc R . P A 1
C408 C 0.2198(6) 1.1380(13) 0.1292(7) 0.159(9) Uani 0.505(8) 1 d D U P A 2
H40A H 0.1908 1.1021 0.0983 0.239 Uiso 0.505(8) 1 calc GR . P A 2
H40B H 0.2391 1.0812 0.1638 0.239 Uiso 0.505(8) 1 calc GR . P A 2
H40C H 0.2362 1.1668 0.0982 0.239 Uiso 0.505(8) 1 calc GR . P A 2
C411 C 0.2332(4) 1.4242(8) 0.1902(7) 0.093(5) Uani 0.505(8) 1 d D U P A 2
H411 H 0.2501 1.4885 0.1837 0.111 Uiso 0.505(8) 1 calc R . P A 2
C412 C 0.2061(4) 1.4343(8) 0.2330(7) 0.096(4) Uani 0.505(8) 1 d DG U P A 2
H412 H 0.2045 1.5056 0.2556 0.115 Uiso 0.505(8) 1 calc R . P A 2
C413 C 0.1814(4) 1.3403(11) 0.2426(6) 0.112(5) Uani 0.505(8) 1 d DG U P A 2
H413 H 0.1629 1.3473 0.2718 0.135 Uiso 0.505(8) 1 calc R . P A 2
C414 C 0.1838(3) 1.2361(8) 0.2095(6) 0.103(5) Uani 0.505(8) 1 d DG U P A 2
H414 H 0.1669 1.1718 0.2160 0.124 Uiso 0.505(8) 1 calc R . P A 2
C409 C 0.2109(3) 1.2259(7) 0.1667(5) 0.097(5) Uani 0.505(8) 1 d DG . P A 2
C410 C 0.2356(3) 1.3199(9) 0.1571(5) 0.091(5) Uani 0.505(8) 1 d DG U P A 2
H410 H 0.2541 1.3130 0.1279 0.109 Uiso 0.505(8) 1 calc R . P A 2
C401 C 0.2453(5) 0.5298(10) -0.0115(10) 0.152(6) Uani 0.5 1 d D U P B -1
H40D H 0.2385 0.4965 0.0295 0.228 Uiso 0.5 1 calc GR . P B -1
H40E H 0.2747 0.4997 -0.0113 0.228 Uiso 0.5 1 calc GR . P B -1
H40F H 0.2207 0.5095 -0.0579 0.228 Uiso 0.5 1 calc GR . P B -1
C402 C 0.2482(3) 0.6582(7) -0.0036(6) 0.074(3) Uani 0.5 1 d D U P B -1
C403 C 0.2538(4) 0.7251(9) -0.0587(6) 0.075(4) Uani 0.5 1 d G U P B -1
H403 H 0.2568 0.6895 -0.1005 0.090 Uiso 0.5 1 calc R . P B -1
C404 C 0.2551(4) 0.8440(8) -0.0526(7) 0.089(5) Uani 0.5 1 d G U P B -1
H404 H 0.2589 0.8898 -0.0903 0.107 Uiso 0.5 1 calc R . P B -1
C405 C 0.2507(5) 0.8961(7) 0.0086(9) 0.101(5) Uani 0.5 1 d G U P B -1
H405 H 0.2516 0.9774 0.0127 0.122 Uiso 0.5 1 calc R . P B -1
C406 C 0.2451(5) 0.8292(9) 0.0637(7) 0.091(5) Uani 0.5 1 d G U P B -1
H406 H 0.2421 0.8648 0.1055 0.110 Uiso 0.5 1 calc R . P B -1
C407 C 0.2439(4) 0.7102(9) 0.0576(6) 0.064(4) Uani 0.5 1 d G U P B -1
H407 H 0.2400 0.6645 0.0953 0.077 Uiso 0.5 1 calc R . P B -1


_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 Ge2 2.4694(5) 2 ?
Ge1 Ge2 2.5329(5) . ?
Ge1 Ge3 2.5143(5) . ?
Ge1 Fe1 2.3919(5) . ?
Ge2 Ge1 2.4694(5) 2 ?
Ge2 Ge3 2.5433(5) . ?
Ge2 Fe2 2.3998(6) . ?
Ge3 Ge3 2.4511(6) 2 ?
Ge3 Fe3 2.3911(6) . ?
Fe1 C11 1.740(4) . ?
Fe1 C13 1.748(5) . ?
Fe1 C101 2.11(2) . ?
Fe1 C102 2.052(11) . ?
Fe1 C103 2.092(8) . ?
Fe1 C104 2.109(9) . ?
Fe1 C105 2.108(14) . ?
Fe1 C111 2.07(2) . ?
Fe1 C112 2.117(14) . ?
Fe1 C113 2.106(9) . ?
Fe1 C114 2.097(10) . ?
Fe1 C115 2.081(16) . ?
Fe2 C21 1.753(5) . ?
Fe2 C23 1.749(5) . ?
Fe2 C201 2.047(17) . ?
Fe2 C202 2.13(2) . ?
Fe2 C203 2.133(14) . ?
Fe2 C204 2.136(11) . ?
Fe2 C205 2.080(12) . ?
Fe2 C211 2.151(13) . ?
Fe2 C212 2.089(19) . ?
Fe2 C213 2.101(15) . ?
Fe2 C214 2.115(11) . ?
Fe2 C215 2.147(10) . ?
Fe3 C31 1.747(4) . ?
Fe3 C33 1.758(4) . ?
Fe3 C301 2.097(4) . ?
Fe3 C302 2.091(4) . ?
Fe3 C303 2.095(4) . ?
Fe3 C304 2.119(4) . ?
Fe3 C305 2.085(4) . ?
O12 C11 1.151(5) . ?
O14 C13 1.157(5) . ?
O22 C21 1.156(5) . ?
O24 C23 1.144(5) . ?
O32 C31 1.149(4) . ?
O34 C33 1.143(4) . ?
C301 C302 1.366(7) . ?
C301 C305 1.413(7) . ?
C302 C303 1.412(6) . ?
C303 C304 1.392(6) . ?
C304 C305 1.401(6) . ?
C101 C102 1.417(19) . ?
C101 C105 1.436(17) . ?
C102 C103 1.479(14) . ?
C103 C104 1.416(12) . ?
C104 C105 1.429(10) . ?
C201 C202 1.50(3) . ?
C201 C205 1.347(17) . ?
C202 C203 1.431(17) . ?
C203 C204 1.446(15) . ?
C204 C205 1.406(16) . ?
C111 C112 1.33(2) . ?
C111 C115 1.35(2) . ?
C112 C113 1.383(13) . ?
C113 C114 1.432(16) . ?
C114 C115 1.388(16) . ?
C211 C212 1.42(3) . ?
C211 C215 1.390(14) . ?
C212 C213 1.372(18) . ?
C213 C214 1.429(17) . ?
C214 C215 1.398(15) . ?
C415 C416 1.438(11) . ?
C416 C417 1.3900 . ?
C416 C421 1.3900 . ?
C417 C418 1.3900 . ?
C418 C419 1.3900 . ?
C419 C420 1.3900 . ?
C420 C421 1.3900 . ?
C408 C409 1.346(13) . ?
C411 C412 1.3900 . ?
C411 C410 1.3900 . ?
C412 C413 1.3900 . ?
C413 C414 1.3900 . ?
C414 C409 1.3900 . ?
C409 C410 1.3900 . ?
C401 C402 1.502(13) . ?
C402 C403 1.3900 . ?
C402 C407 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
C406 C407 1.3900 . ?

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
Ge2 Ge1 Ge2 90.022(15) 2 . ?
Ge2 Ge1 Ge3 90.022(15) 2 . ?
Ge3 Ge1 Ge2 60.517(13) . . ?
Fe1 Ge1 Ge2 130.87(2) . 2 ?
Fe1 Ge1 Ge2 133.32(2) . . ?
Fe1 Ge1 Ge3 127.871(19) . . ?
Ge1 Ge2 Ge1 89.977(15) 2 . ?
Ge1 Ge2 Ge3 59.380(12) . . ?
Ge1 Ge2 Ge3 89.560(15) 2 . ?
Fe2 Ge2 Ge1 127.50(2) . 2 ?
Fe2 Ge2 Ge1 131.25(2) . . ?
Fe2 Ge2 Ge3 136.08(2) . . ?
Ge1 Ge3 Ge2 60.103(14) . . ?
Ge3 Ge3 Ge1 90.651(13) 2 . ?
Ge3 Ge3 Ge2 89.759(12) 2 . ?
Fe3 Ge3 Ge1 133.731(18) . . ?
Fe3 Ge3 Ge2 133.279(19) . . ?
Fe3 Ge3 Ge3 127.064(14) . 2 ?
C11 Fe1 Ge1 86.54(12) . . ?
C11 Fe1 C13 92.1(2) . . ?
C11 Fe1 C101 136.1(4) . . ?
C11 Fe1 C102 102.2(4) . . ?
C11 Fe1 C103 98.7(3) . . ?
C11 Fe1 C104 128.6(3) . . ?
C11 Fe1 C105 165.9(3) . . ?
C11 Fe1 C111 145.7(5) . . ?
C11 Fe1 C112 109.5(5) . . ?
C11 Fe1 C113 93.6(3) . . ?
C11 Fe1 C114 114.8(5) . . ?
C11 Fe1 C115 153.5(4) . . ?
C13 Fe1 Ge1 86.43(12) . . ?
C13 Fe1 C101 130.6(5) . . ?
C13 Fe1 C102 161.4(4) . . ?
C13 Fe1 C103 124.8(4) . . ?
C13 Fe1 C104 94.2(3) . . ?
C13 Fe1 C105 96.4(4) . . ?
C13 Fe1 C111 121.5(5) . . ?
C13 Fe1 C112 158.3(5) . . ?
C13 Fe1 C113 145.8(4) . . ?
C13 Fe1 C114 108.2(4) . . ?
C13 Fe1 C115 98.1(4) . . ?
C101 Fe1 Ge1 86.4(6) . . ?
C102 Fe1 Ge1 106.0(3) . . ?
C102 Fe1 C101 39.7(5) . . ?
C102 Fe1 C103 41.8(4) . . ?
C102 Fe1 C104 67.6(4) . . ?
C102 Fe1 C105 67.4(5) . . ?
C103 Fe1 Ge1 147.8(3) . . ?
C103 Fe1 C101 67.8(6) . . ?
C103 Fe1 C104 39.4(3) . . ?
C103 Fe1 C105 67.2(4) . . ?
C104 Fe1 Ge1 144.7(3) . . ?
C104 Fe1 C101 66.6(6) . . ?
C105 Fe1 Ge1 105.2(3) . . ?
C105 Fe1 C101 39.8(5) . . ?
C105 Fe1 C104 39.6(3) . . ?
C111 Fe1 Ge1 88.4(6) . . ?
C111 Fe1 C112 36.9(5) . . ?
C111 Fe1 C113 63.4(6) . . ?
C111 Fe1 C114 64.5(7) . . ?
C111 Fe1 C115 38.0(6) . . ?
C112 Fe1 Ge1 92.8(3) . . ?
C113 Fe1 Ge1 127.5(4) . . ?
C113 Fe1 C112 38.2(4) . . ?
C114 Fe1 Ge1 152.9(3) . . ?
C114 Fe1 C112 65.1(5) . . ?
C114 Fe1 C113 39.8(4) . . ?
C115 Fe1 Ge1 118.3(4) . . ?
C115 Fe1 C112 63.3(6) . . ?
C115 Fe1 C113 64.7(5) . . ?
C115 Fe1 C114 38.8(4) . . ?
C21 Fe2 Ge2 85.15(13) . . ?
C21 Fe2 C201 101.5(5) . . ?
C21 Fe2 C202 102.4(5) . . ?
C21 Fe2 C203 135.6(4) . . ?
C21 Fe2 C204 166.4(3) . . ?
C21 Fe2 C205 130.2(5) . . ?
C21 Fe2 C211 93.3(4) . . ?
C21 Fe2 C212 110.9(5) . . ?
C21 Fe2 C213 148.5(4) . . ?
C21 Fe2 C214 150.9(4) . . ?
C21 Fe2 C215 112.7(4) . . ?
C23 Fe2 Ge2 87.89(14) . . ?
C23 Fe2 C21 91.9(2) . . ?
C23 Fe2 C201 158.1(5) . . ?
C23 Fe2 C202 118.4(6) . . ?
C23 Fe2 C203 92.2(4) . . ?
C23 Fe2 C204 100.7(4) . . ?
C23 Fe2 C205 136.7(5) . . ?
C23 Fe2 C211 153.6(4) . . ?
C23 Fe2 C212 115.5(6) . . ?
C23 Fe2 C213 97.9(4) . . ?
C23 Fe2 C214 116.5(4) . . ?
C23 Fe2 C215 154.3(4) . . ?
C201 Fe2 Ge2 110.3(5) . . ?
C201 Fe2 C202 42.0(8) . . ?
C201 Fe2 C203 66.1(7) . . ?
C201 Fe2 C204 64.9(5) . . ?
C201 Fe2 C205 38.1(5) . . ?
C202 Fe2 Ge2 152.0(6) . . ?
C202 Fe2 C203 39.3(5) . . ?
C202 Fe2 C204 67.1(6) . . ?
C203 Fe2 Ge2 139.1(3) . . ?
C203 Fe2 C204 39.6(4) . . ?
C204 Fe2 Ge2 100.4(4) . . ?
C205 Fe2 Ge2 86.5(3) . . ?
C205 Fe2 C202 67.9(7) . . ?
C205 Fe2 C203 66.0(5) . . ?
C205 Fe2 C204 38.9(4) . . ?
C211 Fe2 Ge2 118.3(3) . . ?
C212 Fe2 Ge2 150.0(5) . . ?
C212 Fe2 C211 39.0(7) . . ?
C212 Fe2 C213 38.2(5) . . ?
C212 Fe2 C214 64.2(6) . . ?
C212 Fe2 C215 63.7(7) . . ?
C213 Fe2 Ge2 124.9(4) . . ?
C213 Fe2 C211 65.6(6) . . ?
C213 Fe2 C214 39.6(4) . . ?
C213 Fe2 C215 65.1(5) . . ?
C214 Fe2 Ge2 89.2(3) . . ?
C214 Fe2 C211 64.5(4) . . ?
C214 Fe2 C215 38.3(4) . . ?
C215 Fe2 Ge2 87.0(3) . . ?
C215 Fe2 C211 37.7(4) . . ?
C31 Fe3 Ge3 86.86(12) . . ?
C31 Fe3 C33 93.46(16) . . ?
C31 Fe3 C301 97.74(18) . . ?
C31 Fe3 C302 127.35(19) . . ?
C31 Fe3 C303 162.48(16) . . ?
C31 Fe3 C304 133.18(17) . . ?
C31 Fe3 C305 100.12(16) . . ?
C33 Fe3 Ge3 85.02(12) . . ?
C33 Fe3 C301 128.9(2) . . ?
C33 Fe3 C302 98.6(2) . . ?
C33 Fe3 C303 99.86(17) . . ?
C33 Fe3 C304 131.77(17) . . ?
C33 Fe3 C305 163.13(19) . . ?
C301 Fe3 Ge3 145.02(17) . . ?
C301 Fe3 C304 65.54(16) . . ?
C302 Fe3 Ge3 144.92(14) . . ?
C302 Fe3 C301 38.1(2) . . ?
C302 Fe3 C303 39.44(17) . . ?
C302 Fe3 C304 65.44(18) . . ?
C303 Fe3 Ge3 105.49(12) . . ?
C303 Fe3 C301 65.00(17) . . ?
C303 Fe3 C304 38.59(16) . . ?
C304 Fe3 Ge3 86.06(11) . . ?
C305 Fe3 Ge3 105.53(16) . . ?
C305 Fe3 C301 39.5(2) . . ?
C305 Fe3 C302 65.1(2) . . ?
C305 Fe3 C303 64.96(17) . . ?
C305 Fe3 C304 38.93(16) . . ?
O12 C11 Fe1 178.0(4) . . ?
O14 C13 Fe1 178.0(4) . . ?
O22 C21 Fe2 177.8(4) . . ?
O24 C23 Fe2 176.6(5) . . ?
O32 C31 Fe3 178.4(3) . . ?
O34 C33 Fe3 177.9(4) . . ?
C302 C301 Fe3 70.7(3) . . ?
C302 C301 C305 107.9(4) . . ?
C305 C301 Fe3 69.8(2) . . ?
C301 C302 Fe3 71.2(3) . . ?
C301 C302 C303 108.3(5) . . ?
C303 C302 Fe3 70.4(2) . . ?
C302 C303 Fe3 70.1(2) . . ?
C304 C303 Fe3 71.6(2) . . ?
C304 C303 C302 108.5(4) . . ?
C303 C304 Fe3 69.8(2) . . ?
C303 C304 C305 106.9(4) . . ?
C305 C304 Fe3 69.2(2) . . ?
C301 C305 Fe3 70.7(2) . . ?
C304 C305 Fe3 71.8(2) . . ?
C304 C305 C301 108.4(4) . . ?
C102 C101 Fe1 67.8(8) . . ?
C102 C101 C105 108.0(14) . . ?
C105 C101 Fe1 69.9(8) . . ?
C101 C102 Fe1 72.5(8) . . ?
C101 C102 C103 108.2(10) . . ?
C103 C102 Fe1 70.5(5) . . ?
C102 C103 Fe1 67.7(5) . . ?
C104 C103 Fe1 70.9(5) . . ?
C104 C103 C102 106.2(8) . . ?
C103 C104 Fe1 69.7(5) . . ?
C103 C104 C105 109.5(10) . . ?
C105 C104 Fe1 70.2(7) . . ?
C101 C105 Fe1 70.4(9) . . ?
C104 C105 Fe1 70.2(6) . . ?
C104 C105 C101 108.0(13) . . ?
C202 C201 Fe2 71.8(10) . . ?
C205 C201 Fe2 72.3(8) . . ?
C205 C201 C202 111.3(15) . . ?
C201 C202 Fe2 66.2(10) . . ?
C203 C202 Fe2 70.6(8) . . ?
C203 C202 C201 102.4(16) . . ?
C202 C203 Fe2 70.1(10) . . ?
C202 C203 C204 109.9(15) . . ?
C204 C203 Fe2 70.3(6) . . ?
C203 C204 Fe2 70.1(7) . . ?
C205 C204 Fe2 68.4(6) . . ?
C205 C204 C203 107.2(11) . . ?
C201 C205 Fe2 69.6(8) . . ?
C201 C205 C204 109.3(12) . . ?
C204 C205 Fe2 72.7(7) . . ?
C112 C111 Fe1 73.3(10) . . ?
C112 C111 C115 110.6(19) . . ?
C115 C111 Fe1 71.2(10) . . ?
C111 C112 Fe1 69.8(10) . . ?
C111 C112 C113 108.3(17) . . ?
C113 C112 Fe1 70.5(7) . . ?
C112 C113 Fe1 71.3(7) . . ?
C112 C113 C114 107.2(11) . . ?
C114 C113 Fe1 69.7(5) . . ?
C113 C114 Fe1 70.4(6) . . ?
C115 C114 Fe1 70.0(7) . . ?
C115 C114 C113 105.2(10) . . ?
C111 C115 Fe1 70.7(10) . . ?
C111 C115 C114 108.6(15) . . ?
C114 C115 Fe1 71.2(8) . . ?
C212 C211 Fe2 68.1(9) . . ?
C215 C211 Fe2 71.0(6) . . ?
C215 C211 C212 105.4(13) . . ?
C211 C212 Fe2 72.8(9) . . ?
C213 C212 Fe2 71.4(9) . . ?
C213 C212 C211 111.2(16) . . ?
C212 C213 Fe2 70.4(9) . . ?
C212 C213 C214 105.9(14) . . ?
C214 C213 Fe2 70.7(7) . . ?
C213 C214 Fe2 69.7(7) . . ?
C215 C214 Fe2 72.1(7) . . ?
C215 C214 C213 107.9(10) . . ?
C211 C215 Fe2 71.3(7) . . ?
C211 C215 C214 109.5(12) . . ?
C214 C215 Fe2 69.6(6) . . ?
C417 C416 C415 119.3(11) . . ?
C417 C416 C421 120.0 . . ?
C421 C416 C415 120.7(11) . . ?
C418 C417 C416 120.0 . . ?
C417 C418 C419 120.0 . . ?
C420 C419 C418 120.0 . . ?
C419 C420 C421 120.0 . . ?
C420 C421 C416 120.0 . . ?
C412 C411 C410 120.0 . . ?
C413 C412 C411 120.0 . . ?
C414 C413 C412 120.0 . . ?
C413 C414 C409 120.0 . . ?
C408 C409 C414 133.1(13) . . ?
C408 C409 C410 106.9(13) . . ?
C410 C409 C414 120.0 . . ?
C409 C410 C411 120.0 . . ?
C403 C402 C401 119.9(11) . . ?
C403 C402 C407 120.0 . . ?
C407 C402 C401 120.1(11) . . ?
C404 C403 C402 120.0 . . ?
C405 C404 C403 120.0 . . ?
C406 C405 C404 120.0 . . ?
C407 C406 C405 120.0 . . ?
C406 C407 C402 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, Et2O, pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
