# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_rf2897_auto
_database_code_depnum_ccdc_archive 'CCDC 2478328'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {d713fd75-a4bb-4c7d-8258-ba0b22394aa4}
# publcif _publ_body_element loop end
_audit_creation_date             2025-07-31
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Fe O Si4'
_chemical_formula_sum            'C20 H36 Fe O Si4'
_chemical_formula_weight         460.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSi4C12H36O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   18.24740(10)
_cell_length_b                   18.24740(10)
_cell_length_c                   30.4342(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10133.61(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    23165
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.3310
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   0.311
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    6.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            43158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.758
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     72.00 176.00   0.50    2.00    --  101.05  19.00 -90.00  208
  2  ω    100.00 167.00   0.50    2.00    --  101.05  77.00 -30.00  134
  3  ω     42.00 129.00   0.50    0.50    --   53.17  38.00 -30.00  174
  4  ω     72.00 176.00   0.50    2.00    --  101.05  19.00  60.00  208
  5  ω     72.00 176.00   0.50    2.00    --  101.05  19.00 150.00  208
  6  ω    -21.00  26.00   0.50    0.50    --   53.17 -19.00  60.00   94
  7  ω     36.00 106.00   0.50    2.00    --  101.05 -99.00  30.00  140
  8  ω     35.00 105.00   0.50    2.00    --  101.05 -77.00  30.00  140
  9  ω     36.00 106.00   0.50    2.00    --  101.05 -99.00 -30.00  140
 10  ω     36.00 106.00   0.50    2.00    --  101.05 -99.00 -60.00  140
 11  ω     35.00 105.00   0.50    2.00    --  101.05 -77.00-150.00  140
 12  ω   -127.00 -82.00   0.50    0.50    --  -54.67 -57.00-180.00   90
 13  ω   -127.00 -82.00   0.50    0.50    --  -54.67 -57.00-120.00   90
 14  ω    -43.00  -1.00   0.50    0.50    --  -76.64  38.00 -30.00   84
 15  ω    -43.00  21.00   0.50    0.50    --  -54.67  38.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291998000
_diffrn_orient_matrix_UB_12      -0.0173049000
_diffrn_orient_matrix_UB_13      -0.0463428000
_diffrn_orient_matrix_UB_21      -0.0384776000
_diffrn_orient_matrix_UB_22      0.0689173000
_diffrn_orient_matrix_UB_23      -0.0179390000
_diffrn_orient_matrix_UB_31      0.0691314000
_diffrn_orient_matrix_UB_32      0.0457542000
_diffrn_orient_matrix_UB_33      0.0096536000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5074
_reflns_number_total             5352
_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       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+7.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0549
_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.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C2(H2), C4(H4), C6(H6), C11(H11), C15(H15)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C)
;
_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
Fe1 Fe 0.90566(2) 0.56760(2) 0.44046(2) 0.01227(5) Uani 1 1 d . . . . .
Si1 Si 0.73353(2) 0.68524(2) 0.51434(2) 0.01416(7) Uani 1 1 d . . . . .
Si2 Si 0.63104(2) 0.61520(2) 0.53546(2) 0.02045(8) Uani 1 1 d . . . . .
O1 O 0.73399(5) 0.68027(5) 0.42537(3) 0.01984(18) Uani 1 1 d . . . . .
C1 C 0.75774(6) 0.64497(6) 0.45687(4) 0.0146(2) Uani 1 1 d . . . . .
Si3 Si 0.69982(2) 0.80495(2) 0.49328(2) 0.01857(8) Uani 1 1 d . . . . .
C3 C 0.85303(7) 0.48067(7) 0.41133(4) 0.0188(2) Uani 1 1 d . . . . .
H3 H 0.873139 0.449351 0.387206 0.023 Uiso 1 1 calc R U . . .
C5 C 0.82591(6) 0.52545(6) 0.48052(4) 0.0156(2) Uani 1 1 d . . . . .
H5 H 0.823290 0.530902 0.513175 0.019 Uiso 1 1 calc R U . . .
C7 C 0.79504(6) 0.57471(6) 0.44877(4) 0.0147(2) Uani 1 1 d . . . . .
C8 C 0.94877(7) 0.67126(7) 0.44388(4) 0.0212(3) Uani 1 1 d . . . . .
H8 H 0.920618 0.717377 0.449373 0.025 Uiso 1 1 calc R U . . .
C9 C 0.98112(7) 0.62561(7) 0.47660(4) 0.0196(2) Uani 1 1 d . . . . .
H9 H 0.979619 0.634000 0.509054 0.024 Uiso 1 1 calc R U . . .
C10 C 0.86615(8) 0.60369(7) 0.58701(4) 0.0271(3) Uani 1 1 d . . . . .
H10A H 0.900072 0.590708 0.563287 0.041 Uiso 1 1 calc R U . . .
H10B H 0.830027 0.564434 0.590729 0.041 Uiso 1 1 calc R U . . .
H10C H 0.893587 0.610168 0.614412 0.041 Uiso 1 1 calc R U . . .
C2 C 0.81249(7) 0.54653(7) 0.40574(4) 0.0172(2) Uani 1 1 d . . . . .
H2 H 0.798439 0.569251 0.377046 0.021 Uiso 1 1 calc R U . . .
Si4 Si 0.81800(2) 0.69097(2) 0.57287(2) 0.01829(8) Uani 1 1 d . . . . .
C4 C 0.86145(7) 0.46779(6) 0.45733(4) 0.0177(2) Uani 1 1 d . . . . .
H4 H 0.888618 0.425948 0.470930 0.021 Uiso 1 1 calc R U . . .
C6 C 0.96309(7) 0.63939(7) 0.40204(4) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.946884 0.659348 0.373019 0.025 Uiso 1 1 calc R U . . .
C17 C 0.77731(7) 0.84443(7) 0.46016(4) 0.0222(3) Uani 1 1 d . . . . .
H17A H 0.781714 0.817658 0.432372 0.033 Uiso 1 1 calc R U . . .
H17B H 0.823118 0.839969 0.476755 0.033 Uiso 1 1 calc R U . . .
H17C H 0.767490 0.896254 0.454089 0.033 Uiso 1 1 calc R U . . .
C14 C 0.61408(8) 0.80524(8) 0.45909(5) 0.0318(3) Uani 1 1 d . . . . .
H14A H 0.603118 0.855457 0.449746 0.048 Uiso 1 1 calc R U . . .
H14B H 0.573162 0.786187 0.476532 0.048 Uiso 1 1 calc R U . . .
H14C H 0.621256 0.774240 0.433148 0.048 Uiso 1 1 calc R U . . .
C19 C 0.88841(8) 0.76407(8) 0.56306(5) 0.0295(3) Uani 1 1 d . . . . .
H19A H 0.915831 0.752815 0.536204 0.044 Uiso 1 1 calc R U . . .
H19B H 0.922230 0.766002 0.588048 0.044 Uiso 1 1 calc R U . . .
H19C H 0.863968 0.811579 0.559799 0.044 Uiso 1 1 calc R U . . .
C11 C 1.01569(6) 0.56566(7) 0.45481(4) 0.0183(2) Uani 1 1 d . . . . .
H11 H 1.042567 0.524538 0.469368 0.022 Uiso 1 1 calc R U . . .
C21 C 0.65893(9) 0.52973(8) 0.56525(5) 0.0338(3) Uani 1 1 d . . . . .
H21A H 0.615287 0.500527 0.572009 0.051 Uiso 1 1 calc R U . . .
H21B H 0.683933 0.542914 0.592628 0.051 Uiso 1 1 calc R U . . .
H21C H 0.692145 0.501053 0.546684 0.051 Uiso 1 1 calc R U . . .
C18 C 0.68273(9) 0.86467(8) 0.54268(5) 0.0298(3) Uani 1 1 d . . . . .
H18A H 0.668691 0.913917 0.532972 0.045 Uiso 1 1 calc R U . . .
H18B H 0.727477 0.867624 0.560401 0.045 Uiso 1 1 calc R U . . .
H18C H 0.643141 0.843559 0.560373 0.045 Uiso 1 1 calc R U . . .
C15 C 1.00463(7) 0.57407(7) 0.40870(4) 0.0194(2) Uani 1 1 d . . . . .
H15 H 1.022616 0.540166 0.385246 0.023 Uiso 1 1 calc R U . . .
C16 C 0.76143(9) 0.71839(9) 0.62185(5) 0.0338(3) Uani 1 1 d . . . . .
H16A H 0.731387 0.761099 0.614327 0.051 Uiso 1 1 calc R U . . .
H16B H 0.793919 0.730755 0.646395 0.051 Uiso 1 1 calc R U . . .
H16C H 0.729507 0.677589 0.630350 0.051 Uiso 1 1 calc R U . . .
C12 C 0.58023(9) 0.58850(10) 0.48443(6) 0.0394(4) Uani 1 1 d . . . . .
H12A H 0.567379 0.632636 0.467783 0.059 Uiso 1 1 calc R U . . .
H12B H 0.535424 0.562116 0.492485 0.059 Uiso 1 1 calc R U . . .
H12C H 0.611318 0.556774 0.466328 0.059 Uiso 1 1 calc R U . . .
C13 C 0.56917(9) 0.66999(9) 0.57198(6) 0.0394(4) Uani 1 1 d . . . . .
H13A H 0.555542 0.715669 0.557144 0.059 Uiso 1 1 calc R U . . .
H13B H 0.594704 0.681406 0.599472 0.059 Uiso 1 1 calc R U . . .
H13C H 0.524889 0.641571 0.578439 0.059 Uiso 1 1 calc R U . . .


_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
Fe1 C3 2.0554(12) . ?
Fe1 C5 2.0483(11) . ?
Fe1 C7 2.0385(12) . ?
Fe1 C8 2.0513(12) . ?
Fe1 C9 2.0558(12) . ?
Fe1 C2 2.0384(12) . ?
Fe1 C4 2.0570(12) . ?
Fe1 C6 2.0450(12) . ?
Fe1 C11 2.0549(12) . ?
Fe1 C15 2.0518(12) . ?
Si1 Si2 2.3546(5) . ?
Si1 C1 1.9479(12) . ?
Si1 Si3 2.3582(4) . ?
Si1 Si4 2.3578(4) . ?
Si2 C21 1.8744(15) . ?
Si2 C12 1.8732(17) . ?
Si2 C13 1.8734(15) . ?
O1 C1 1.2337(14) . ?
C1 C7 1.4723(16) . ?
Si3 C17 1.8800(14) . ?
Si3 C14 1.8790(15) . ?
Si3 C18 1.8827(14) . ?
C3 H3 1.0000 . ?
C3 C2 1.4216(17) . ?
C3 C4 1.4279(17) . ?
C5 H5 1.0000 . ?
C5 C7 1.4350(16) . ?
C5 C4 1.4233(16) . ?
C7 C2 1.4424(16) . ?
C8 H8 1.0000 . ?
C8 C9 1.4262(18) . ?
C8 C6 1.4241(18) . ?
C9 H9 1.0000 . ?
C9 C11 1.4263(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si4 1.8691(13) . ?
C2 H2 1.0000 . ?
Si4 C19 1.8760(15) . ?
Si4 C16 1.8810(15) . ?
C4 H4 1.0000 . ?
C6 H6 1.0000 . ?
C6 C15 1.4271(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C15 1.4258(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C9 160.24(5) . . ?
C3 Fe1 C4 40.63(5) . . ?
C5 Fe1 C3 68.59(5) . . ?
C5 Fe1 C8 126.05(5) . . ?
C5 Fe1 C9 110.54(5) . . ?
C5 Fe1 C4 40.57(5) . . ?
C5 Fe1 C11 124.14(5) . . ?
C5 Fe1 C15 158.03(5) . . ?
C7 Fe1 C3 68.90(5) . . ?
C7 Fe1 C5 41.11(5) . . ?
C7 Fe1 C8 108.35(5) . . ?
C7 Fe1 C9 124.34(5) . . ?
C7 Fe1 C4 68.72(5) . . ?
C7 Fe1 C6 122.52(5) . . ?
C7 Fe1 C11 160.43(5) . . ?
C7 Fe1 C15 157.87(5) . . ?
C8 Fe1 C3 155.88(5) . . ?
C8 Fe1 C9 40.64(5) . . ?
C8 Fe1 C4 162.60(5) . . ?
C8 Fe1 C11 68.31(5) . . ?
C8 Fe1 C15 68.48(5) . . ?
C9 Fe1 C4 125.81(5) . . ?
C2 Fe1 C3 40.64(5) . . ?
C2 Fe1 C5 69.22(5) . . ?
C2 Fe1 C7 41.44(4) . . ?
C2 Fe1 C8 121.33(5) . . ?
C2 Fe1 C9 158.93(5) . . ?
C2 Fe1 C4 68.61(5) . . ?
C2 Fe1 C6 104.58(5) . . ?
C2 Fe1 C11 157.19(5) . . ?
C2 Fe1 C15 120.05(5) . . ?
C6 Fe1 C3 119.15(5) . . ?
C6 Fe1 C5 160.90(5) . . ?
C6 Fe1 C8 40.69(5) . . ?
C6 Fe1 C9 68.46(5) . . ?
C6 Fe1 C4 155.63(5) . . ?
C6 Fe1 C11 68.40(5) . . ?
C6 Fe1 C15 40.77(5) . . ?
C11 Fe1 C3 122.33(5) . . ?
C11 Fe1 C9 40.60(5) . . ?
C11 Fe1 C4 108.35(5) . . ?
C15 Fe1 C3 104.62(5) . . ?
C15 Fe1 C9 68.46(5) . . ?
C15 Fe1 C4 120.91(5) . . ?
C15 Fe1 C11 40.63(5) . . ?
Si2 Si1 Si3 111.702(17) . . ?
Si2 Si1 Si4 109.700(17) . . ?
C1 Si1 Si2 102.74(4) . . ?
C1 Si1 Si3 99.47(4) . . ?
C1 Si1 Si4 123.15(4) . . ?
Si4 Si1 Si3 109.557(17) . . ?
C21 Si2 Si1 111.59(5) . . ?
C12 Si2 Si1 107.94(5) . . ?
C12 Si2 C21 108.60(8) . . ?
C12 Si2 C13 109.42(8) . . ?
C13 Si2 Si1 110.55(5) . . ?
C13 Si2 C21 108.71(7) . . ?
O1 C1 Si1 114.91(9) . . ?
O1 C1 C7 119.14(11) . . ?
C7 C1 Si1 125.71(8) . . ?
C17 Si3 Si1 107.73(4) . . ?
C17 Si3 C18 109.32(6) . . ?
C14 Si3 Si1 111.74(5) . . ?
C14 Si3 C17 109.16(7) . . ?
C14 Si3 C18 107.62(7) . . ?
C18 Si3 Si1 111.24(5) . . ?
Fe1 C3 H3 125.9 . . ?
C2 C3 Fe1 69.04(7) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.21(10) . . ?
C4 C3 Fe1 69.74(7) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C5 Fe1 69.08(6) . . ?
C7 C5 H5 126.0 . . ?
C4 C5 Fe1 70.04(7) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C7 107.94(10) . . ?
C1 C7 Fe1 122.28(8) . . ?
C5 C7 Fe1 69.81(7) . . ?
C5 C7 C1 127.89(10) . . ?
C5 C7 C2 107.54(10) . . ?
C2 C7 Fe1 69.28(7) . . ?
C2 C7 C1 124.37(11) . . ?
Fe1 C8 H8 126.0 . . ?
C9 C8 Fe1 69.85(7) . . ?
C9 C8 H8 126.0 . . ?
C6 C8 Fe1 69.42(7) . . ?
C6 C8 H8 126.0 . . ?
C6 C8 C9 108.05(11) . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.51(7) . . ?
C8 C9 H9 126.1 . . ?
C11 C9 Fe1 69.67(7) . . ?
C11 C9 C8 107.84(11) . . ?
C11 C9 H9 126.1 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
Fe1 C2 H2 126.0 . . ?
C3 C2 Fe1 70.33(7) . . ?
C3 C2 C7 107.92(10) . . ?
C3 C2 H2 126.0 . . ?
C7 C2 Fe1 69.28(6) . . ?
C7 C2 H2 126.0 . . ?
C10 Si4 Si1 116.32(5) . . ?
C10 Si4 C19 108.70(7) . . ?
C10 Si4 C16 107.59(7) . . ?
C19 Si4 Si1 111.04(5) . . ?
C19 Si4 C16 108.23(7) . . ?
C16 Si4 Si1 104.58(5) . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 69.63(7) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 69.39(7) . . ?
C5 C4 C3 108.39(10) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C6 H6 125.9 . . ?
C8 C6 Fe1 69.90(7) . . ?
C8 C6 H6 125.9 . . ?
C8 C6 C15 108.14(11) . . ?
C15 C6 Fe1 69.87(7) . . ?
C15 C6 H6 125.9 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Fe1 C11 H11 125.9 . . ?
C9 C11 Fe1 69.73(7) . . ?
C9 C11 H11 125.9 . . ?
C15 C11 Fe1 69.57(7) . . ?
C15 C11 C9 108.21(11) . . ?
C15 C11 H11 125.9 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Fe1 C15 H15 126.1 . . ?
C6 C15 Fe1 69.36(7) . . ?
C6 C15 H15 126.1 . . ?
C11 C15 Fe1 69.80(7) . . ?
C11 C15 C6 107.75(11) . . ?
C11 C15 H15 126.1 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C3 C2 C7 -59.31(8) . . . . ?
Fe1 C3 C4 C5 58.72(8) . . . . ?
Fe1 C5 C7 C1 -115.77(12) . . . . ?
Fe1 C5 C7 C2 59.22(8) . . . . ?
Fe1 C5 C4 C3 -58.86(8) . . . . ?
Fe1 C7 C2 C3 59.96(8) . . . . ?
Fe1 C8 C9 C11 59.34(8) . . . . ?
Fe1 C8 C6 C15 -59.63(9) . . . . ?
Fe1 C9 C11 C15 59.12(8) . . . . ?
Fe1 C6 C15 C11 -59.47(8) . . . . ?
Fe1 C11 C15 C6 59.19(8) . . . . ?
Si1 C1 C7 Fe1 -94.03(10) . . . . ?
Si1 C1 C7 C5 -5.51(17) . . . . ?
Si1 C1 C7 C2 -179.72(9) . . . . ?
O1 C1 C7 Fe1 91.92(12) . . . . ?
O1 C1 C7 C5 -179.56(11) . . . . ?
O1 C1 C7 C2 6.23(18) . . . . ?
C1 C7 C2 Fe1 115.65(11) . . . . ?
C1 C7 C2 C3 175.62(11) . . . . ?
C5 C7 C2 Fe1 -59.56(8) . . . . ?
C5 C7 C2 C3 0.41(13) . . . . ?
C7 C5 C4 Fe1 58.88(8) . . . . ?
C7 C5 C4 C3 0.01(13) . . . . ?
C8 C9 C11 Fe1 -59.24(8) . . . . ?
C8 C9 C11 C15 -0.13(14) . . . . ?
C8 C6 C15 Fe1 59.64(9) . . . . ?
C8 C6 C15 C11 0.17(14) . . . . ?
C9 C8 C6 Fe1 59.37(9) . . . . ?
C9 C8 C6 C15 -0.25(14) . . . . ?
C9 C11 C15 Fe1 -59.22(8) . . . . ?
C9 C11 C15 C6 -0.03(14) . . . . ?
C2 C3 C4 Fe1 -58.48(8) . . . . ?
C2 C3 C4 C5 0.24(14) . . . . ?
C4 C3 C2 Fe1 58.91(8) . . . . ?
C4 C3 C2 C7 -0.40(14) . . . . ?
C4 C5 C7 Fe1 -59.48(8) . . . . ?
C4 C5 C7 C1 -175.25(11) . . . . ?
C4 C5 C7 C2 -0.26(13) . . . . ?
C6 C8 C9 Fe1 -59.10(9) . . . . ?
C6 C8 C9 C11 0.23(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.560
_oxdiff_exptl_absorpt_empirical_full_min 0.536



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_at1608-mk69
_database_code_depnum_ccdc_archive 'CCDC 2478330'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;
_audit_update_record             
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_audit_creation_date             2025-07-31
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 Fe4 Ge O4, [+ solvents]'
_chemical_formula_sum            'C44 H36 Fe4 Ge O4'
_chemical_formula_weight         924.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H42GeO5FeCl
_chemical_oxdiff_usercomment     MHX69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   14.0890(3)
_cell_length_b                   16.1723(2)
_cell_length_c                   21.2268(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.9230(19)
_cell_angle_gamma                90
_cell_volume                     4732.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16040
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.2700
_cell_measurement_theta_min      4.1930
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    10.598
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 2 0.0694
1 1 1 0.0646
-1 -1 -1 0.0556
-1 2 0 0.0552
2 -1 1 0.0665
2 2 1 0.0580
-1 1 0 0.0443
1 0 0 0.0477
-2 2 1 0.0484
2 1 0 0.0499
-1 -1 0 0.0572
-2 -1 0 0.0559
-2 -1 1 0.0689
1 -2 -1 0.0711
-1 1 2 0.0781
1 1 -2 0.0472
-1 -2 2 0.0867
-1 0 2 0.0745
1 -2 -2 0.0631

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.106
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9940 -1.0027 2.0084 -0.0820 -0.2833 -0.0875
0.9948 0.9969 1.0081 -0.0143 -0.1445 0.0964
-0.9948 -0.9969 -1.0081 0.0143 0.1445 -0.0964
-1.0010 1.9987 -0.0012 0.0040 0.1028 0.1954
1.9958 -1.0018 1.0093 -0.0182 -0.2473 -0.0990
1.9913 1.9946 1.0172 0.0353 -0.2531 0.1814
-0.9995 0.9999 -0.0038 -0.0139 0.1047 0.1019
0.9980 -0.0011 0.0064 0.0317 -0.1067 -0.0085
-2.0008 1.9990 0.9915 -0.0915 0.1736 0.2153
1.9946 0.9967 0.0155 0.0812 -0.2152 0.0765
-0.9965 -0.9977 -0.0090 -0.0495 0.1086 -0.0850
-1.9946 -0.9967 -0.0155 -0.0812 0.2152 -0.0765
-1.9964 -0.9975 0.9836 -0.1450 0.1793 -0.0650
1.0028 -1.9979 -0.9979 0.0598 -0.0669 -0.2068
-1.0031 0.9982 1.9944 -0.1414 0.0329 0.1248
1.0001 0.9995 -1.9891 0.1771 -0.0367 0.0621
-0.9986 -1.9983 1.9865 -0.1949 0.0386 -0.1555
-1.0016 -0.0006 1.9917 -0.1592 0.0348 0.0314
1.0046 -1.9970 -1.9970 0.1236 -0.0310 -0.2182

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35621
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.069
_diffrn_reflns_theta_min         4.214
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -11.00   0.50    3.00    --    0.00 123.00  80.26   80
  2  ω    -38.00  -6.00   0.50    3.00    --    8.00 115.00 117.56   64
  3  ω      0.00  26.00   0.50    3.00    --   24.00  76.00 -63.33   52
  4  ω   -128.00 -12.00   0.50    3.00    --  -51.57 -19.00 -30.00  232
  5  ω   -139.00 -47.00   0.50    3.00    --  -64.00 -54.00  96.58  184
  6  ω   -105.00 -13.00   0.50    3.00    --  -80.25  77.00-120.00  184
  7  ω    -71.00  -7.00   0.50    3.00    --  -80.25  61.00  90.00  128
  8  ω   -151.00 -87.00   0.50    3.00    --  -80.25-125.00-150.00  128
  9  ω    -51.00  -4.00   0.50    3.00    --  -80.25  45.00 -30.00   94
 10  ω   -105.00 -13.00   0.50    3.00    --  -80.25  77.00  30.00  184
 11  ω    -85.00 -13.00   0.50    3.00    --  -80.25 125.00-150.00  144
 12  ω    -85.00 -13.00   0.50    3.00    --  -80.25 125.00-150.00  144
 13  ω    -35.00  -2.00   0.50    3.00    --  -80.25  30.00-180.00   66
 14  ω   -162.00 -87.00   0.50   12.00    --  -88.50 -59.00  41.66  150
 15  ω     34.00  71.00   0.50   12.00    --  106.74 -61.00  90.00   74
 16  ω     36.00 112.00   0.50   12.00    --  106.74-125.00  90.00  152
 17  ω     34.00  71.00   0.50   12.00    --  106.74 -61.00 120.00   74
 18  ω     36.00 112.00   0.50   12.00    --  106.74-125.00-120.00  152
 19  ω     92.00 178.00   0.50   12.00    --  106.74  45.00  90.00  172
 20  ω     40.00 105.00   0.50   12.00    --  106.74 -95.00  30.00  130
 21  ω     34.00  71.00   0.50   12.00    --  106.74 -61.00-120.00   74
 22  ω    101.00 174.00   0.50   12.00    --  106.74  77.00   0.00  146
 23  ω     40.00 105.00   0.50   12.00    --  106.74 -95.00 120.00  130
 24  ω     40.00 105.00   0.50   12.00    --  106.74 -95.00-120.00  130
 25  ω     90.00 178.00   0.50   12.00    --  106.74  30.00 150.00  176
 26  ω     36.00 112.00   0.50   12.00    --  106.74-125.00-120.00  152
 27  ω     34.00  71.00   0.50   12.00    --  106.74 -61.00 -30.00   74
 28  ω     92.00 178.00   0.50   12.00    --  106.74  45.00 -30.00  172
 29  ω     36.00 112.00   0.50   12.00    --  106.74-125.00  60.00  152
 30  ω     92.00 178.00   0.50   12.00    --  106.74  45.00 -30.00  172
 31  ω     40.00 105.00   0.50   12.00    --  106.74 -95.00 -30.00  130
 32  ω     40.00 105.00   0.50   12.00    --  106.74 -77.00  60.00  130
 33  ω    101.00 174.00   0.50   12.00    --  106.74  77.00-150.00  146
 34  ω     90.00 178.00   0.50   12.00    --  106.74  30.00 -90.00  176
 35  ω     40.00 105.00   0.50   12.00    --  106.74 -77.00 150.00  130
 36  ω     34.00  71.00   0.50   12.00    --  106.74 -61.00 150.00   74
 37  ω     91.00 178.00   0.50   12.00    --  106.74  61.00 120.00  174
 38  ω     40.00 105.00   0.50   12.00    --  106.74 -95.00-150.00  130
 39  ω     36.00 112.00   0.50   12.00    --  106.74-125.00 -30.00  152
 40  ω     41.00 108.00   0.50   12.00    --  110.00-110.00 114.00  134
 41  ω    -48.00 -22.00   0.50    3.00    --  -40.00 -61.00 161.30   52
 42  ω   -143.00 -58.00   0.50    3.00    --  -68.00 -52.00-147.53  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321803000
_diffrn_orient_matrix_UB_12      0.0180631000
_diffrn_orient_matrix_UB_13      -0.0637581000
_diffrn_orient_matrix_UB_21      -0.1066365000
_diffrn_orient_matrix_UB_22      -0.0019763000
_diffrn_orient_matrix_UB_23      -0.0361623000
_diffrn_orient_matrix_UB_31      -0.0084694000
_diffrn_orient_matrix_UB_32      0.0935093000
_diffrn_orient_matrix_UB_33      0.0115171000
_diffrn_oxdiff_digest_hkl        
;
438e2ef6cc316b32ceaadeecf1ef32e716af5b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4168
_reflns_number_total             5010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
'olex2.solve 1.5-ac7-014 (Bourhis et al., 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.068
_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)+(0.0891P)²+21.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1662
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.500000 0.52960(4) 0.250000 0.03156(18) Uani 1 2 d S T P . .
Fe1 Fe 0.58036(6) 0.63990(4) 0.43931(3) 0.03310(18) Uani 1 1 d . . . . .
Fe2 Fe 0.22240(5) 0.42619(5) 0.26333(3) 0.03479(19) Uani 1 1 d . . . . .
O1 O 0.6166(3) 0.6681(2) 0.26679(16) 0.0464(9) Uani 1 1 d . . . . .
O2 O 0.4956(3) 0.3886(2) 0.3218(2) 0.0634(12) Uani 1 1 d . . . . .
C1 C 0.5975(4) 0.6105(3) 0.2992(2) 0.0337(9) Uani 1 1 d . . . . .
C2 C 0.4425(4) 0.4486(3) 0.3041(3) 0.0436(12) Uani 1 1 d . . . . .
C3 C 0.6443(3) 0.6019(3) 0.3667(2) 0.0323(9) Uani 1 1 d . . . . .
C4 C 0.6380(3) 0.5349(3) 0.4094(2) 0.0332(9) Uani 1 1 d . . . . .
H4 H 0.605044 0.484004 0.398443 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6905(4) 0.5586(3) 0.4719(2) 0.0392(10) Uani 1 1 d . . . . .
H5 H 0.698439 0.525842 0.509763 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7289(4) 0.6392(3) 0.4679(2) 0.0413(11) Uani 1 1 d . . . . .
H6 H 0.767117 0.669425 0.502396 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7002(4) 0.6666(3) 0.4032(2) 0.0372(10) Uani 1 1 d . . . . .
H7 H 0.715321 0.718566 0.386839 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4408(4) 0.6139(3) 0.4451(2) 0.0413(11) Uani 1 1 d . . . . .
H8 H 0.408578 0.562470 0.435213 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4944(4) 0.6375(3) 0.5057(2) 0.0454(12) Uani 1 1 d . . . . .
H9 H 0.504902 0.605004 0.543816 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5305(4) 0.7195(3) 0.5000(3) 0.0477(13) Uani 1 1 d . . . . .
H10 H 0.569346 0.751010 0.533423 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4977(4) 0.7448(3) 0.4353(3) 0.0435(11) Uani 1 1 d . . . . .
H11 H 0.510418 0.796732 0.417812 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4429(4) 0.6798(3) 0.4012(2) 0.0426(11) Uani 1 1 d . . . . .
H12 H 0.412811 0.680034 0.356759 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3497(4) 0.4570(3) 0.3227(2) 0.0403(11) Uani 1 1 d . . . . .
C14 C 0.2842(4) 0.5258(3) 0.3144(2) 0.0426(11) Uani 1 1 d . . . . .
H14 H 0.295447 0.577894 0.296633 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2003(5) 0.5035(4) 0.3370(3) 0.0511(13) Uani 1 1 d . . . . .
H15 H 0.146176 0.538224 0.337937 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2111(5) 0.4190(4) 0.3582(2) 0.0513(14) Uani 1 1 d . . . . .
H16 H 0.164830 0.387623 0.374887 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3023(4) 0.3907(4) 0.3500(2) 0.0456(12) Uani 1 1 d . . . . .
H17 H 0.328320 0.337117 0.360649 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1823(4) 0.4580(3) 0.1682(2) 0.0398(11) Uani 1 1 d . . . . .
H18 H 0.190983 0.510342 0.149853 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2482(4) 0.3922(3) 0.1755(2) 0.0393(10) Uani 1 1 d . . . . .
H19 H 0.309545 0.392325 0.163492 0.047 Uiso 1 1 calc R U . . .
C20 C 0.2068(4) 0.3244(3) 0.2044(2) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.235857 0.271786 0.214627 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1156(4) 0.3497(3) 0.2149(2) 0.0425(11) Uani 1 1 d . . . . .
H21 H 0.072067 0.317245 0.233259 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1007(4) 0.4333(3) 0.1927(2) 0.0418(11) Uani 1 1 d . . . . .
H22 H 0.045478 0.466392 0.194250 0.050 Uiso 1 1 calc R U . . .


_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 C1 2.024(4) 2_655 ?
Ge1 C1 2.024(4) . ?
Ge1 C2 2.019(5) 2_655 ?
Ge1 C2 2.019(5) . ?
Fe1 C3 2.033(4) . ?
Fe1 C4 2.039(4) . ?
Fe1 C5 2.043(5) . ?
Fe1 C6 2.056(6) . ?
Fe1 C7 2.040(5) . ?
Fe1 C8 2.039(5) . ?
Fe1 C9 2.040(5) . ?
Fe1 C10 2.045(5) . ?
Fe1 C11 2.049(5) . ?
Fe1 C12 2.043(5) . ?
Fe2 C13 2.030(5) . ?
Fe2 C14 2.034(5) . ?
Fe2 C15 2.075(5) . ?
Fe2 C16 2.056(5) . ?
Fe2 C17 2.032(5) . ?
Fe2 C18 2.047(5) . ?
Fe2 C19 2.047(5) . ?
Fe2 C20 2.051(5) . ?
Fe2 C21 2.053(5) . ?
Fe2 C22 2.034(5) . ?
O1 C1 1.221(5) . ?
O2 C2 1.236(6) . ?
C1 C3 1.455(6) . ?
C2 C13 1.447(8) . ?
C3 C4 1.428(6) . ?
C3 C7 1.435(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.430(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.403(7) . ?
C8 C12 1.421(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.434(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.433(8) . ?
C13 C17 1.446(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.438(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.399(7) . ?
C18 C22 1.416(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.437(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.433(7) . ?
C22 H22 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
C1 Ge1 C1 99.5(3) . 2_655 ?
C2 Ge1 C1 113.8(2) . 2_655 ?
C2 Ge1 C1 115.78(19) . . ?
C2 Ge1 C1 115.78(19) 2_655 2_655 ?
C2 Ge1 C1 113.8(2) 2_655 . ?
C2 Ge1 C2 99.1(3) . 2_655 ?
C3 Fe1 C4 41.04(17) . . ?
C3 Fe1 C5 68.74(19) . . ?
C3 Fe1 C6 68.8(2) . . ?
C3 Fe1 C7 41.26(18) . . ?
C3 Fe1 C8 124.56(19) . . ?
C3 Fe1 C9 159.6(2) . . ?
C3 Fe1 C10 158.5(2) . . ?
C3 Fe1 C11 123.7(2) . . ?
C3 Fe1 C12 109.09(19) . . ?
C4 Fe1 C5 41.0(2) . . ?
C4 Fe1 C6 68.92(19) . . ?
C4 Fe1 C7 69.24(18) . . ?
C4 Fe1 C8 107.3(2) . . ?
C4 Fe1 C9 122.0(2) . . ?
C4 Fe1 C10 158.5(2) . . ?
C4 Fe1 C11 159.4(2) . . ?
C4 Fe1 C12 123.0(2) . . ?
C5 Fe1 C6 40.56(19) . . ?
C5 Fe1 C10 121.9(2) . . ?
C5 Fe1 C11 158.8(2) . . ?
C5 Fe1 C12 158.3(2) . . ?
C7 Fe1 C5 68.5(2) . . ?
C7 Fe1 C6 40.6(2) . . ?
C7 Fe1 C8 161.8(2) . . ?
C7 Fe1 C9 156.9(2) . . ?
C7 Fe1 C10 121.5(2) . . ?
C7 Fe1 C11 108.5(2) . . ?
C7 Fe1 C12 125.1(2) . . ?
C8 Fe1 C5 121.4(2) . . ?
C8 Fe1 C6 156.5(2) . . ?
C8 Fe1 C9 40.2(2) . . ?
C8 Fe1 C10 68.3(2) . . ?
C8 Fe1 C11 68.1(2) . . ?
C8 Fe1 C12 40.7(2) . . ?
C9 Fe1 C5 105.8(2) . . ?
C9 Fe1 C6 120.6(2) . . ?
C9 Fe1 C10 41.1(2) . . ?
C9 Fe1 C11 68.3(2) . . ?
C9 Fe1 C12 68.3(2) . . ?
C10 Fe1 C6 106.2(2) . . ?
C10 Fe1 C11 40.5(2) . . ?
C11 Fe1 C6 123.5(2) . . ?
C12 Fe1 C6 160.5(2) . . ?
C12 Fe1 C10 68.3(2) . . ?
C12 Fe1 C11 40.4(2) . . ?
C13 Fe2 C14 41.3(2) . . ?
C13 Fe2 C15 68.6(2) . . ?
C13 Fe2 C16 69.1(2) . . ?
C13 Fe2 C17 41.71(19) . . ?
C13 Fe2 C18 125.4(2) . . ?
C13 Fe2 C19 109.3(2) . . ?
C13 Fe2 C20 123.0(2) . . ?
C13 Fe2 C21 157.1(2) . . ?
C13 Fe2 C22 161.1(2) . . ?
C14 Fe2 C15 40.2(2) . . ?
C14 Fe2 C16 68.5(2) . . ?
C14 Fe2 C18 109.1(2) . . ?
C14 Fe2 C19 124.1(2) . . ?
C14 Fe2 C20 160.1(2) . . ?
C14 Fe2 C21 158.9(2) . . ?
C16 Fe2 C15 40.7(2) . . ?
C17 Fe2 C14 69.2(2) . . ?
C17 Fe2 C15 68.2(3) . . ?
C17 Fe2 C16 40.3(2) . . ?
C17 Fe2 C18 162.3(2) . . ?
C17 Fe2 C19 125.4(2) . . ?
C17 Fe2 C20 107.2(2) . . ?
C17 Fe2 C21 119.7(2) . . ?
C17 Fe2 C22 155.3(2) . . ?
C18 Fe2 C15 122.6(2) . . ?
C18 Fe2 C16 156.8(2) . . ?
C18 Fe2 C19 40.0(2) . . ?
C18 Fe2 C20 68.1(2) . . ?
C18 Fe2 C21 68.5(2) . . ?
C19 Fe2 C15 158.5(2) . . ?
C19 Fe2 C16 160.2(2) . . ?
C19 Fe2 C20 41.06(19) . . ?
C19 Fe2 C21 68.4(2) . . ?
C20 Fe2 C15 158.3(2) . . ?
C20 Fe2 C16 122.1(2) . . ?
C20 Fe2 C21 40.2(2) . . ?
C21 Fe2 C15 122.1(2) . . ?
C21 Fe2 C16 105.0(2) . . ?
C22 Fe2 C14 123.4(2) . . ?
C22 Fe2 C15 106.6(2) . . ?
C22 Fe2 C16 120.0(2) . . ?
C22 Fe2 C18 40.6(2) . . ?
C22 Fe2 C19 68.0(2) . . ?
C22 Fe2 C20 68.2(2) . . ?
C22 Fe2 C21 41.0(2) . . ?
O1 C1 Ge1 114.0(3) . . ?
O1 C1 C3 121.3(4) . . ?
C3 C1 Ge1 124.6(3) . . ?
O2 C2 Ge1 113.1(4) . . ?
O2 C2 C13 121.1(5) . . ?
C13 C2 Ge1 125.8(4) . . ?
C1 C3 Fe1 122.4(3) . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C1 128.5(4) . . ?
C4 C3 C7 108.1(4) . . ?
C7 C3 Fe1 69.6(3) . . ?
C7 C3 C1 123.2(4) . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 69.3(2) . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.3(4) . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 H4 126.4 . . ?
Fe1 C5 H5 126.4 . . ?
C4 C5 Fe1 69.3(3) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 Fe1 70.2(3) . . ?
C6 C5 C4 108.7(4) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 127.2 . . ?
C5 C6 Fe1 69.2(3) . . ?
C5 C6 H6 126.0 . . ?
C5 C6 C7 107.9(4) . . ?
C7 C6 Fe1 69.1(3) . . ?
C7 C6 H6 126.0 . . ?
Fe1 C7 H7 126.1 . . ?
C3 C7 Fe1 69.1(3) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Fe1 70.3(3) . . ?
C6 C7 C3 108.0(4) . . ?
C6 C7 H7 126.0 . . ?
Fe1 C8 H8 126.1 . . ?
C9 C8 Fe1 69.9(3) . . ?
C9 C8 H8 125.7 . . ?
C9 C8 C12 108.5(5) . . ?
C12 C8 Fe1 69.8(3) . . ?
C12 C8 H8 125.7 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.8(3) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(5) . . ?
C10 C9 Fe1 69.6(3) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C9 C10 Fe1 69.3(3) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 Fe1 69.9(3) . . ?
C11 C10 C9 107.4(5) . . ?
C11 C10 H10 126.3 . . ?
Fe1 C11 H11 126.6 . . ?
C10 C11 Fe1 69.6(3) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 Fe1 69.6(3) . . ?
C12 C11 C10 108.5(5) . . ?
C12 C11 H11 125.8 . . ?
Fe1 C12 H12 125.9 . . ?
C8 C12 Fe1 69.5(3) . . ?
C8 C12 H12 126.1 . . ?
C11 C12 Fe1 70.0(3) . . ?
C11 C12 C8 107.7(5) . . ?
C11 C12 H12 126.1 . . ?
C2 C13 Fe2 122.6(4) . . ?
C14 C13 Fe2 69.5(3) . . ?
C14 C13 C2 129.4(4) . . ?
C14 C13 C17 106.6(5) . . ?
C17 C13 Fe2 69.2(3) . . ?
C17 C13 C2 123.9(5) . . ?
Fe2 C14 H14 125.3 . . ?
C13 C14 Fe2 69.2(3) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 Fe2 71.5(3) . . ?
C15 C14 C13 108.9(5) . . ?
C15 C14 H14 125.5 . . ?
Fe2 C15 H15 128.2 . . ?
C14 C15 Fe2 68.4(3) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.9(5) . . ?
C16 C15 Fe2 68.9(3) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.4 . . ?
C15 C16 Fe2 70.3(3) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Fe2 68.9(3) . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 H16 126.0 . . ?
Fe2 C17 H17 125.9 . . ?
C13 C17 Fe2 69.1(3) . . ?
C13 C17 H17 125.7 . . ?
C16 C17 Fe2 70.8(3) . . ?
C16 C17 C13 108.5(5) . . ?
C16 C17 H17 125.7 . . ?
Fe2 C18 H18 126.5 . . ?
C19 C18 Fe2 70.0(3) . . ?
C19 C18 H18 125.8 . . ?
C19 C18 C22 108.4(4) . . ?
C22 C18 Fe2 69.2(3) . . ?
C22 C18 H18 125.8 . . ?
Fe2 C19 H19 125.9 . . ?
C18 C19 Fe2 70.0(3) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C20 108.0(4) . . ?
C20 C19 Fe2 69.6(3) . . ?
C20 C19 H19 126.0 . . ?
Fe2 C20 H20 126.3 . . ?
C19 C20 Fe2 69.3(3) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 Fe2 70.0(3) . . ?
C21 C20 C19 108.1(5) . . ?
C21 C20 H20 126.0 . . ?
Fe2 C21 H21 126.6 . . ?
C20 C21 Fe2 69.9(3) . . ?
C20 C21 H21 126.3 . . ?
C20 C21 C22 107.4(4) . . ?
C22 C21 Fe2 68.8(3) . . ?
C22 C21 H21 126.3 . . ?
Fe2 C22 H22 125.3 . . ?
C18 C22 Fe2 70.2(3) . . ?
C18 C22 C21 108.2(5) . . ?
C18 C22 H22 125.9 . . ?
C21 C22 Fe2 70.2(3) . . ?
C21 C22 H22 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C1 C3 Fe1 -83.5(4) . . . . ?
Ge1 C1 C3 C4 5.3(7) . . . . ?
Ge1 C1 C3 C7 -169.1(4) . . . . ?
Ge1 C2 C13 Fe2 81.4(5) . . . . ?
Ge1 C2 C13 C14 -7.9(8) . . . . ?
Ge1 C2 C13 C17 166.9(4) . . . . ?
Fe1 C3 C4 C5 -59.5(3) . . . . ?
Fe1 C3 C7 C6 59.8(4) . . . . ?
Fe1 C4 C5 C6 -59.3(4) . . . . ?
Fe1 C5 C6 C7 -58.4(4) . . . . ?
Fe1 C6 C7 C3 -59.1(3) . . . . ?
Fe1 C8 C9 C10 59.5(4) . . . . ?
Fe1 C8 C12 C11 -59.8(4) . . . . ?
Fe1 C9 C10 C11 59.8(4) . . . . ?
Fe1 C10 C11 C12 58.9(4) . . . . ?
Fe1 C11 C12 C8 59.5(4) . . . . ?
Fe2 C13 C14 C15 60.7(3) . . . . ?
Fe2 C13 C17 C16 -60.0(4) . . . . ?
Fe2 C14 C15 C16 57.7(4) . . . . ?
Fe2 C15 C16 C17 58.8(4) . . . . ?
Fe2 C16 C17 C13 59.0(3) . . . . ?
Fe2 C18 C19 C20 59.5(3) . . . . ?
Fe2 C18 C22 C21 -60.1(3) . . . . ?
Fe2 C19 C20 C21 59.4(3) . . . . ?
Fe2 C20 C21 C22 58.8(3) . . . . ?
Fe2 C21 C22 C18 60.2(3) . . . . ?
O1 C1 C3 Fe1 98.1(5) . . . . ?
O1 C1 C3 C4 -173.1(5) . . . . ?
O1 C1 C3 C7 12.5(7) . . . . ?
O2 C2 C13 Fe2 -99.6(6) . . . . ?
O2 C2 C13 C14 171.2(5) . . . . ?
O2 C2 C13 C17 -14.1(8) . . . . ?
C1 C3 C4 Fe1 -115.9(5) . . . . ?
C1 C3 C4 C5 -175.4(4) . . . . ?
C1 C3 C7 Fe1 116.1(4) . . . . ?
C1 C3 C7 C6 175.9(4) . . . . ?
C2 C13 C14 Fe2 116.0(5) . . . . ?
C2 C13 C14 C15 176.7(5) . . . . ?
C2 C13 C17 Fe2 -116.1(5) . . . . ?
C2 C13 C17 C16 -176.1(5) . . . . ?
C3 C4 C5 Fe1 59.3(3) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C3 C7 Fe1 -59.3(3) . . . . ?
C4 C3 C7 C6 0.5(5) . . . . ?
C4 C5 C6 Fe1 58.8(3) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 Fe1 58.5(4) . . . . ?
C5 C6 C7 C3 -0.6(6) . . . . ?
C7 C3 C4 Fe1 59.2(3) . . . . ?
C7 C3 C4 C5 -0.3(5) . . . . ?
C8 C9 C10 Fe1 -59.6(4) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C8 C12 Fe1 59.4(4) . . . . ?
C9 C8 C12 C11 -0.5(6) . . . . ?
C9 C10 C11 Fe1 -59.4(4) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 Fe1 -58.9(4) . . . . ?
C10 C11 C12 C8 0.6(6) . . . . ?
C12 C8 C9 Fe1 -59.3(4) . . . . ?
C12 C8 C9 C10 0.2(6) . . . . ?
C13 C14 C15 Fe2 -59.3(3) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C13 C17 Fe2 59.7(3) . . . . ?
C14 C13 C17 C16 -0.3(6) . . . . ?
C14 C15 C16 Fe2 -57.4(4) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 Fe2 -59.6(4) . . . . ?
C15 C16 C17 C13 -0.7(6) . . . . ?
C17 C13 C14 Fe2 -59.5(3) . . . . ?
C17 C13 C14 C15 1.2(6) . . . . ?
C18 C19 C20 Fe2 -59.8(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C18 C22 Fe2 59.2(3) . . . . ?
C19 C18 C22 C21 -0.9(5) . . . . ?
C19 C20 C21 Fe2 -59.0(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 Fe2 -59.5(3) . . . . ?
C20 C21 C22 C18 0.7(6) . . . . ?
C22 C18 C19 Fe2 -58.8(3) . . . . ?
C22 C18 C19 C20 0.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.922 -0.050 -0.835 1519.4 673.7 '8 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.171
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_at1607-mhx373
_database_code_depnum_ccdc_archive 'CCDC 2478331'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_publcif_datablock.id            {62dd459e-ed6a-4b66-bde5-e9e92db90ab4}
# publcif _publ_body_element loop end
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H42 Fe Ge O4'
_chemical_formula_sum            'C41 H42 Fe Ge O4'
_chemical_formula_weight         727.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H42GeO5Fe
_chemical_oxdiff_usercomment     MHX373
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.39641(10)
_cell_length_b                   14.34083(10)
_cell_length_c                   26.21799(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6916.82(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.1520
_cell_measurement_theta_min      3.3680
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.0437
0 1 -1 0.0857
0 -1 1 0.1018
1 0 0 0.0435
-1 0 0 0.0593
0 -2 1 0.1033
0 2 -1 0.0896
0 -1 0 0.1043
2 0 -1 0.0443
-2 0 1 0.0567
0 2 1 0.0897
0 -1 -1 0.0942
1 0 -1 0.0494
-1 0 1 0.0555
0 0 -1 0.0451
0 0 1 0.0472
-2 -1 1 0.0767
2 1 -2 0.0593
2 1 0 0.0683
-1 0 -1 0.0582
1 0 1 0.0447
-1 -1 1 0.0858

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9989 -0.0004 0.9992 -0.0319 -0.1124 0.1334
-0.0000 0.9997 -0.9985 -0.0002 0.1051 0.0626
0.0000 -0.9997 0.9985 0.0002 -0.1051 -0.0626
0.9995 -0.0000 -0.0003 0.0096 -0.0426 0.0714
-0.9995 0.0000 0.0003 -0.0096 0.0426 -0.0714
0.0001 -1.9991 0.9972 0.0516 -0.1829 -0.1159
-0.0001 1.9991 -0.9972 -0.0516 0.1829 0.1159
0.0001 -0.9994 -0.0012 0.0514 -0.0778 -0.0532
1.9991 0.0002 -1.0003 0.0704 -0.0578 0.1522
-1.9991 -0.0002 1.0003 -0.0704 0.0578 -0.1522
-0.0002 1.9985 1.0022 -0.1539 0.1283 0.0971
0.0001 -0.9991 -1.0010 0.1025 -0.0505 -0.0439
0.9996 0.0003 -1.0000 0.0608 -0.0152 0.0808
-0.9996 -0.0003 1.0000 -0.0608 0.0152 -0.0808
0.0001 0.0003 -0.9997 0.0512 0.0273 0.0094
-0.0001 -0.0003 0.9997 -0.0512 -0.0273 -0.0094
-1.9990 -0.9996 0.9990 -0.0191 -0.0200 -0.2055
1.9990 0.9999 -1.9987 0.0702 0.0473 0.2149
1.9989 0.9993 0.0007 -0.0321 -0.0073 0.1961
-0.9994 0.0003 -0.9995 0.0415 0.0699 -0.0620
0.9994 -0.0003 0.9995 -0.0415 -0.0699 0.0620
-0.9995 -0.9996 0.9987 -0.0094 -0.0626 -0.1340

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            127927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.493
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         3.371
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -13.00   0.50    0.88    --    4.00 125.00 -25.50   70
  2  ω    -46.00 -13.00   0.50    0.88    --    8.00 126.00 103.44   66
  3  ω    -31.00  -1.00   0.50    0.88    --   12.00 110.00-147.25   60
  4  ω    -14.00  12.00   0.50    0.88    --   20.00  93.00 -89.60   52
  5  ω      3.00  31.00   0.50    0.88    --   24.00  72.00  54.67   56
  6  ω      2.00  30.00   0.50    0.88    --   24.00  73.00 171.40   56
  7  ω      8.00  37.00   0.50    0.88    --   28.00  67.00 117.64   58
  8  ω   -139.00 -47.00   0.50    0.88    --  -64.00 -54.00 113.59  184
  9  ω   -139.00 -47.00   0.50    0.88    --  -64.00 -55.00-172.05  184
 10  ω    -71.00  -7.00   0.50    0.88    --  -80.25  61.00  30.00  128
 11  ω    -35.00  -2.00   0.50    0.88    --  -80.25  30.00   0.00   66
 12  ω   -105.00 -13.00   0.50    0.88    --  -80.25  77.00  90.00  184
 13  ω   -105.00 -13.00   0.50    0.88    --  -80.25  77.00 -90.00  184
 14  ω    -51.00  -4.00   0.50    0.88    --  -80.25  45.00 -30.00   94
 15  ω   -105.00 -13.00   0.50    0.88    --  -80.25  77.00 -90.00  184
 16  ω   -165.00 -73.00   0.50    0.88    --  -88.50 -46.00-101.15  184
 17  ω     36.00 112.00   0.50    0.88    --  106.74-125.00-150.00  152
 18  ω     36.00 112.00   0.50    0.88    --  106.74-125.00-150.00  152
 19  ω     92.00 178.00   0.50    0.88    --  106.74  45.00-120.00  172
 20  ω     36.00 112.00   0.50    0.88    --  106.74-125.00 -30.00  152
 21  ω     40.00 105.00   0.50    0.88    --  106.74 -95.00  60.00  130
 22  ω    101.00 174.00   0.50    0.88    --  106.74  77.00-180.00  146
 23  ω     95.00 177.00   0.50    0.88    --  106.74 125.00  90.00  164
 24  ω     90.00 178.00   0.50    0.88    --  106.74  30.00 -30.00  176
 25  ω    101.00 174.00   0.50    0.88    --  106.74  77.00 -90.00  146
 26  ω     90.00 178.00   0.50    0.88    --  106.74  30.00  30.00  176
 27  ω     34.00  71.00   0.50    0.88    --  106.74 -61.00-120.00   74
 28  ω     92.00 178.00   0.50    0.88    --  106.74  45.00 -90.00  172
 29  ω     40.00 105.00   0.50    0.88    --  106.74 -77.00-150.00  130
 30  ω     36.00 112.00   0.50    0.88    --  106.74-125.00  60.00  152
 31  ω     40.00 105.00   0.50    0.88    --  106.74 -95.00   0.00  130
 32  ω     40.00 105.00   0.50    0.88    --  106.74 -77.00-180.00  130
 33  ω     90.00 178.00   0.50    0.88    --  106.74  30.00-150.00  176
 34  ω     36.00 112.00   0.50    0.88    --  106.74-125.00 120.00  152
 35  ω     40.00 105.00   0.50    0.88    --  106.74 -95.00-180.00  130
 36  ω     40.00 105.00   0.50    0.88    --  106.74 -95.00 150.00  130
 37  ω     40.00 105.00   0.50    0.88    --  106.74 -95.00  30.00  130
 38  ω     40.00 110.00   0.50    0.88    --  110.00-121.00  -9.29  140
 39  ω     40.00 110.00   0.50    0.88    --  110.00-123.00 -90.42  140
 40  ω     41.00 108.00   0.50    0.88    --  110.00-107.00 129.06  134
 41  ω     17.00  44.00   0.50    0.88    --   36.00  63.00 -19.02   54
 42  ω   -139.00 -47.00   0.50    0.88    --  -64.00 -53.00   6.71  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096197000
_diffrn_orient_matrix_UB_12      -0.0513326000
_diffrn_orient_matrix_UB_13      -0.0511844000
_diffrn_orient_matrix_UB_21      -0.0425782000
_diffrn_orient_matrix_UB_22      0.0778788000
_diffrn_orient_matrix_UB_23      -0.0273118000
_diffrn_orient_matrix_UB_31      0.0714502000
_diffrn_orient_matrix_UB_32      0.0532938000
_diffrn_orient_matrix_UB_33      -0.0093708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5791
_reflns_number_total             6219
_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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
'olex2.solve 1.5-ac6-020 (Bourhis et al., 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     450
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+3.4376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3-C3 \\sim O3A-C3
 with sigma of 0.02
 C40-C41 \\sim C41-C37
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C41 \\sim C37A-C41A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 Fe1-C37 \\sim Fe1-C37A
 with sigma of 0.04
 Fe1-C38 \\sim Fe1-C38A
 with sigma of 0.04
 Fe1-C39 \\sim Fe1-C39A
 with sigma of 0.04
 Fe1-C40 \\sim Fe1-C40A
 with sigma of 0.04
 Fe1-C41 \\sim Fe1-C41A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C40 \\sim C37A-C40A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C38-C41 \\sim C38A-C41A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
2. Rigid bond restraints
 C37, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C39A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C37, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=
 Sof(H37A)=Sof(C41A)=Sof(H41A)=1-FVAR(2)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=
 Sof(C41)=Sof(H41)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C25(H25), C27(H27), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C40A(H40A), C39A(H39A), C38A(H38A), C37A(H37A), C41A(H41A)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.58435(2) 0.29053(2) 0.60165(2) 0.02608(6) Uani 1 1 d . . . . .
Fe1 Fe 0.34639(2) 0.25334(2) 0.58061(2) 0.02797(7) Uani 1 1 d D . . . .
O1 O 0.51130(7) 0.43527(8) 0.55728(4) 0.0367(3) Uani 1 1 d . U . . .
O2 O 0.68456(7) 0.18065(10) 0.65288(6) 0.0495(3) Uani 1 1 d . U . . .
O3 O 0.6858(5) 0.3257(5) 0.5239(3) 0.0437(15) Uani 0.70(6) 1 d D U P A 1
O4 O 0.50196(7) 0.17187(9) 0.66236(5) 0.0396(3) Uani 1 1 d . U . . .
C1 C 0.54693(8) 0.42291(11) 0.59570(6) 0.0277(3) Uani 1 1 d . U . . .
C2 C 0.66100(9) 0.25947(13) 0.65461(7) 0.0344(4) Uani 1 1 d . U . . .
C3 C 0.63294(9) 0.27634(12) 0.53192(7) 0.0348(4) Uani 1 1 d D U . . .
C4 C 0.50031(9) 0.20498(11) 0.61940(7) 0.0300(4) Uani 1 1 d . U . . .
C5 C 0.56634(8) 0.50085(11) 0.63115(6) 0.0272(3) Uani 1 1 d . U . . .
C6 C 0.60588(9) 0.57637(12) 0.61085(6) 0.0326(4) Uani 1 1 d . U . . .
C7 C 0.62509(10) 0.64897(12) 0.64304(7) 0.0361(4) Uani 1 1 d . U . . .
H7 H 0.653116 0.699069 0.629794 0.043 Uiso 1 1 calc R U . . .
C8 C 0.60463(9) 0.65085(12) 0.69422(7) 0.0340(4) Uani 1 1 d . U . . .
C9 C 0.56511(9) 0.57659(12) 0.71302(6) 0.0319(4) Uani 1 1 d . U . . .
H9 H 0.550177 0.577546 0.747706 0.038 Uiso 1 1 calc R U . . .
C10 C 0.54635(8) 0.50019(12) 0.68282(6) 0.0280(3) Uani 1 1 d . U . . .
C11 C 0.62813(12) 0.57957(14) 0.55543(7) 0.0448(5) Uani 1 1 d . U . . .
H11A H 0.649760 0.519692 0.545717 0.067 Uiso 1 1 calc R U . . .
H11B H 0.663790 0.629493 0.550387 0.067 Uiso 1 1 calc R U . . .
H11C H 0.585283 0.591592 0.534212 0.067 Uiso 1 1 calc R U . . .
C12 C 0.62641(12) 0.73128(14) 0.72813(8) 0.0470(5) Uani 1 1 d . U . . .
H12A H 0.679408 0.732268 0.731837 0.070 Uiso 1 1 calc R U . . .
H12B H 0.603865 0.723780 0.761747 0.070 Uiso 1 1 calc R U . . .
H12C H 0.610072 0.789980 0.712802 0.070 Uiso 1 1 calc R U . . .
C13 C 0.50282(9) 0.42290(13) 0.70701(7) 0.0355(4) Uani 1 1 d . U . . .
H13A H 0.452159 0.442852 0.710822 0.053 Uiso 1 1 calc R U . . .
H13B H 0.523125 0.408277 0.740632 0.053 Uiso 1 1 calc R U . . .
H13C H 0.504874 0.367315 0.685316 0.053 Uiso 1 1 calc R U . . .
C14 C 0.68323(9) 0.32924(13) 0.69423(7) 0.0346(4) Uani 1 1 d . U . . .
C15 C 0.72645(9) 0.40593(13) 0.68078(6) 0.0337(4) Uani 1 1 d . U . . .
C16 C 0.74470(9) 0.47058(13) 0.71809(7) 0.0375(4) Uani 1 1 d . U . . .
H16 H 0.774670 0.522062 0.709265 0.045 Uiso 1 1 calc R U . . .
C17 C 0.72027(10) 0.46183(14) 0.76789(7) 0.0419(4) Uani 1 1 d . U . . .
C18 C 0.67695(10) 0.38584(15) 0.78013(7) 0.0444(5) Uani 1 1 d . U . . .
H18 H 0.659157 0.380172 0.814005 0.053 Uiso 1 1 calc R U . . .
C19 C 0.65858(9) 0.31757(15) 0.74461(7) 0.0403(4) Uani 1 1 d . U . . .
C20 C 0.61389(12) 0.23418(16) 0.76048(8) 0.0529(5) Uani 1 1 d . U . . .
H20A H 0.570615 0.229796 0.738813 0.079 Uiso 1 1 calc R U . . .
H20B H 0.599019 0.241245 0.796166 0.079 Uiso 1 1 calc R U . . .
H20C H 0.643019 0.177371 0.756771 0.079 Uiso 1 1 calc R U . . .
C21 C 0.75633(10) 0.41722(14) 0.62773(7) 0.0387(4) Uani 1 1 d . U . . .
H21A H 0.794867 0.371212 0.622015 0.058 Uiso 1 1 calc R U . . .
H21B H 0.776265 0.480176 0.623792 0.058 Uiso 1 1 calc R U . . .
H21C H 0.717313 0.407614 0.602828 0.058 Uiso 1 1 calc R U . . .
C22 C 0.74118(14) 0.53331(16) 0.80762(8) 0.0571(6) Uani 1 1 d . U . . .
H22A H 0.793116 0.547462 0.804623 0.086 Uiso 1 1 calc R U . . .
H22B H 0.731081 0.508427 0.841707 0.086 Uiso 1 1 calc R U . . .
H22C H 0.712887 0.590389 0.802300 0.086 Uiso 1 1 calc R U . . .
C23 C 0.59802(8) 0.22443(11) 0.48922(6) 0.0291(3) Uani 1 1 d . U . . .
C24 C 0.58650(8) 0.12787(11) 0.49318(6) 0.0274(3) Uani 1 1 d . U . . .
C25 C 0.55080(8) 0.08258(11) 0.45367(6) 0.0284(3) Uani 1 1 d . U . . .
H25 H 0.543119 0.017202 0.455893 0.034 Uiso 1 1 calc R U . . .
C26 C 0.52594(9) 0.13039(12) 0.41084(6) 0.0306(4) Uani 1 1 d . U . . .
C27 C 0.53874(9) 0.22567(12) 0.40789(7) 0.0331(4) Uani 1 1 d . U . . .
H27 H 0.521914 0.258902 0.378856 0.040 Uiso 1 1 calc R U . . .
C28 C 0.57514(9) 0.27380(12) 0.44576(7) 0.0331(4) Uani 1 1 d . U . . .
C29 C 0.61576(9) 0.07249(12) 0.53773(6) 0.0324(4) Uani 1 1 d . U . . .
H29A H 0.668699 0.079528 0.539350 0.049 Uiso 1 1 calc R U . . .
H29B H 0.603498 0.006494 0.533273 0.049 Uiso 1 1 calc R U . . .
H29C H 0.594057 0.095556 0.569450 0.049 Uiso 1 1 calc R U . . .
C30 C 0.48658(10) 0.08029(14) 0.36839(7) 0.0416(4) Uani 1 1 d . U . . .
H30A H 0.502123 0.014949 0.367475 0.062 Uiso 1 1 calc R U . . .
H30B H 0.498023 0.110125 0.335737 0.062 Uiso 1 1 calc R U . . .
H30C H 0.434060 0.083279 0.374413 0.062 Uiso 1 1 calc R U . . .
C31 C 0.58977(11) 0.37680(13) 0.43901(8) 0.0456(5) Uani 1 1 d . U . . .
H31A H 0.571279 0.410930 0.468682 0.068 Uiso 1 1 calc R U . . .
H31B H 0.565279 0.399079 0.408134 0.068 Uiso 1 1 calc R U . . .
H31C H 0.642230 0.387159 0.435845 0.068 Uiso 1 1 calc R U . . .
C32 C 0.44256(9) 0.18305(12) 0.58327(7) 0.0319(4) Uani 1 1 d . U . . .
C33 C 0.43008(9) 0.22007(13) 0.53323(7) 0.0362(4) Uani 1 1 d . U . . .
H33 H 0.460203 0.263203 0.515637 0.043 Uiso 1 1 calc R U . . .
C34 C 0.36431(10) 0.18036(15) 0.51478(8) 0.0447(5) Uani 1 1 d . U . . .
H34 H 0.343213 0.191993 0.482324 0.054 Uiso 1 1 calc R U . . .
C35 C 0.33557(10) 0.12089(14) 0.55254(9) 0.0476(5) Uani 1 1 d . U . . .
H35 H 0.291868 0.085947 0.549793 0.057 Uiso 1 1 calc R U . . .
C36 C 0.38254(10) 0.12192(13) 0.59511(8) 0.0421(4) Uani 1 1 d . U . . .
H36 H 0.375861 0.088397 0.626014 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3318(2) 0.3934(2) 0.5756(2) 0.0357(9) Uani 0.802(11) 1 d D U P B 1
H37 H 0.358204 0.434724 0.554196 0.043 Uiso 0.802(11) 1 calc R U P B 1
C38 C 0.2665(2) 0.3460(3) 0.56262(17) 0.0321(9) Uani 0.802(11) 1 d D U P B 1
H38 H 0.241246 0.350353 0.531100 0.039 Uiso 0.802(11) 1 calc R U P B 1
C39 C 0.2459(3) 0.2913(4) 0.6052(2) 0.0366(12) Uani 0.802(11) 1 d D U P B 1
H39 H 0.204369 0.252028 0.607202 0.044 Uiso 0.802(11) 1 calc R U P B 1
C40 C 0.2975(3) 0.3050(4) 0.64404(14) 0.0425(14) Uani 0.802(11) 1 d D U P B 1
H40 H 0.296901 0.276647 0.676792 0.051 Uiso 0.802(11) 1 calc R U P B 1
C41 C 0.3505(2) 0.3683(4) 0.6259(2) 0.0418(14) Uani 0.802(11) 1 d D U P B 1
H41 H 0.391568 0.390014 0.644391 0.050 Uiso 0.802(11) 1 calc R U P B 1
O3A O 0.6976(15) 0.298(5) 0.5349(18) 0.076(10) Uani 0.30(6) 1 d D U P A 2
C40A C 0.2737(11) 0.2828(14) 0.6383(8) 0.041(5) Uani 0.198(11) 1 d D U P B 2
H40A H 0.255026 0.237948 0.661495 0.049 Uiso 0.198(11) 1 calc R U P B 2
C39A C 0.2424(10) 0.3076(19) 0.5914(9) 0.042(6) Uani 0.198(11) 1 d D U P B 2
H39A H 0.198869 0.282809 0.577435 0.050 Uiso 0.198(11) 1 calc R U P B 2
C38A C 0.2867(12) 0.3751(15) 0.5688(6) 0.045(5) Uani 0.198(11) 1 d D U P B 2
H38A H 0.279208 0.403381 0.536492 0.054 Uiso 0.198(11) 1 calc R U P B 2
C37A C 0.3438(8) 0.3934(9) 0.6021(9) 0.032(4) Uani 0.198(11) 1 d D U P B 2
H37A H 0.381242 0.437865 0.596644 0.039 Uiso 0.198(11) 1 calc R U P B 2
C41A C 0.3371(9) 0.3356(12) 0.6450(6) 0.027(3) Uani 0.198(11) 1 d D U P B 2
H41A H 0.369385 0.332840 0.673212 0.032 Uiso 0.198(11) 1 calc R U P B 2


_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 C1 2.0253(16) . ?
Ge1 C2 2.0285(18) . ?
Ge1 C3 2.0451(17) . ?
Ge1 C4 2.0278(16) . ?
Fe1 C32 2.0374(16) . ?
Fe1 C33 2.0349(17) . ?
Fe1 C34 2.0452(18) . ?
Fe1 C35 2.0467(19) . ?
Fe1 C36 2.0345(19) . ?
Fe1 C37 2.031(3) . ?
Fe1 C38 2.037(4) . ?
Fe1 C39 2.032(6) . ?
Fe1 C40 2.030(4) . ?
Fe1 C41 2.033(3) . ?
Fe1 C40A 2.063(19) . ?
Fe1 C41A 2.067(13) . ?
O1 C1 1.2147(19) . ?
O2 C2 1.211(2) . ?
O3 C3 1.221(6) . ?
O4 C4 1.223(2) . ?
C1 C5 1.497(2) . ?
C2 C14 1.499(3) . ?
C3 C23 1.490(2) . ?
C3 O3A 1.232(15) . ?
C4 C32 1.458(2) . ?
C5 C6 1.409(2) . ?
C5 C10 1.404(2) . ?
C6 C7 1.386(2) . ?
C6 C11 1.510(2) . ?
C7 C8 1.394(3) . ?
C8 C9 1.380(3) . ?
C8 C12 1.510(2) . ?
C9 C10 1.395(2) . ?
C10 C13 1.507(2) . ?
C14 C15 1.402(3) . ?
C14 C19 1.406(2) . ?
C15 C16 1.389(3) . ?
C15 C21 1.504(2) . ?
C16 C17 1.387(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.511(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.510(3) . ?
C23 C24 1.405(2) . ?
C23 C28 1.406(2) . ?
C24 C25 1.388(2) . ?
C24 C29 1.512(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.389(2) . ?
C26 C30 1.510(2) . ?
C27 C28 1.382(3) . ?
C28 C31 1.512(2) . ?
C32 C33 1.434(3) . ?
C32 C36 1.444(2) . ?
C33 C34 1.422(2) . ?
C34 C35 1.410(3) . ?
C35 C36 1.412(3) . ?
C37 C38 1.422(4) . ?
C37 C41 1.409(5) . ?
C38 C39 1.417(6) . ?
C39 C40 1.406(6) . ?
C40 C41 1.414(5) . ?
C40A C39A 1.402(15) . ?
C40A C41A 1.402(12) . ?
C39A C38A 1.397(16) . ?
C38A C37A 1.389(15) . ?
C37A C41A 1.402(12) . ?

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
C1 Ge1 C2 119.66(7) . . ?
C1 Ge1 C3 99.96(7) . . ?
C1 Ge1 C4 109.01(6) . . ?
C2 Ge1 C3 106.63(7) . . ?
C4 Ge1 C2 103.89(7) . . ?
C4 Ge1 C3 118.57(7) . . ?
C32 Fe1 C34 68.64(7) . . ?
C32 Fe1 C35 68.76(7) . . ?
C32 Fe1 C40A 129.8(7) . . ?
C32 Fe1 C41A 109.1(4) . . ?
C33 Fe1 C32 41.23(7) . . ?
C33 Fe1 C34 40.79(7) . . ?
C33 Fe1 C35 68.69(8) . . ?
C33 Fe1 C38 123.89(15) . . ?
C33 Fe1 C40A 170.5(7) . . ?
C33 Fe1 C41A 134.0(5) . . ?
C34 Fe1 C35 40.30(9) . . ?
C34 Fe1 C40A 145.9(6) . . ?
C34 Fe1 C41A 174.1(5) . . ?
C35 Fe1 C40A 113.0(5) . . ?
C35 Fe1 C41A 144.7(5) . . ?
C36 Fe1 C32 41.53(7) . . ?
C36 Fe1 C33 69.49(8) . . ?
C36 Fe1 C34 68.35(9) . . ?
C36 Fe1 C35 40.48(8) . . ?
C36 Fe1 C38 152.09(14) . . ?
C36 Fe1 C40A 105.4(6) . . ?
C36 Fe1 C41A 113.8(4) . . ?
C37 Fe1 C32 127.32(13) . . ?
C37 Fe1 C33 107.01(14) . . ?
C37 Fe1 C34 118.24(18) . . ?
C37 Fe1 C35 151.88(18) . . ?
C37 Fe1 C36 166.29(15) . . ?
C37 Fe1 C38 40.91(12) . . ?
C37 Fe1 C39 68.63(19) . . ?
C37 Fe1 C41 40.59(14) . . ?
C38 Fe1 C32 163.19(15) . . ?
C38 Fe1 C34 104.77(13) . . ?
C38 Fe1 C35 116.89(13) . . ?
C39 Fe1 C32 155.71(16) . . ?
C39 Fe1 C33 160.88(18) . . ?
C39 Fe1 C34 123.47(18) . . ?
C39 Fe1 C35 105.90(17) . . ?
C39 Fe1 C36 119.07(16) . . ?
C39 Fe1 C38 40.76(17) . . ?
C39 Fe1 C41 68.38(19) . . ?
C40 Fe1 C32 122.47(13) . . ?
C40 Fe1 C33 157.00(19) . . ?
C40 Fe1 C34 161.7(2) . . ?
C40 Fe1 C35 126.2(2) . . ?
C40 Fe1 C36 109.24(15) . . ?
C40 Fe1 C37 68.50(17) . . ?
C40 Fe1 C38 68.41(16) . . ?
C40 Fe1 C39 40.49(18) . . ?
C40 Fe1 C41 40.74(16) . . ?
C41 Fe1 C32 110.40(11) . . ?
C41 Fe1 C33 121.23(17) . . ?
C41 Fe1 C34 154.4(2) . . ?
C41 Fe1 C35 165.0(2) . . ?
C41 Fe1 C36 129.02(19) . . ?
C41 Fe1 C38 68.48(14) . . ?
C40A Fe1 C41A 39.7(4) . . ?
O1 C1 Ge1 112.59(12) . . ?
O1 C1 C5 122.32(15) . . ?
C5 C1 Ge1 124.82(11) . . ?
O2 C2 Ge1 115.34(14) . . ?
O2 C2 C14 123.44(16) . . ?
C14 C2 Ge1 121.16(12) . . ?
O3 C3 Ge1 116.4(4) . . ?
O3 C3 C23 120.2(4) . . ?
C23 C3 Ge1 122.20(12) . . ?
O3A C3 Ge1 110.0(15) . . ?
O3A C3 C23 126.0(8) . . ?
O4 C4 Ge1 115.32(12) . . ?
O4 C4 C32 122.20(16) . . ?
C32 C4 Ge1 122.47(13) . . ?
C6 C5 C1 117.55(14) . . ?
C10 C5 C1 122.12(15) . . ?
C10 C5 C6 120.33(15) . . ?
C5 C6 C11 121.79(15) . . ?
C7 C6 C5 118.61(16) . . ?
C7 C6 C11 119.60(16) . . ?
C6 C7 C8 122.13(17) . . ?
C7 C8 C12 120.65(17) . . ?
C9 C8 C7 118.11(15) . . ?
C9 C8 C12 121.24(17) . . ?
C8 C9 C10 122.24(16) . . ?
C5 C10 C13 123.38(15) . . ?
C9 C10 C5 118.53(15) . . ?
C9 C10 C13 118.03(15) . . ?
C15 C14 C2 120.25(15) . . ?
C15 C14 C19 120.83(17) . . ?
C19 C14 C2 118.90(17) . . ?
C14 C15 C21 121.61(16) . . ?
C16 C15 C14 118.91(16) . . ?
C16 C15 C21 119.41(16) . . ?
C17 C16 C15 121.63(18) . . ?
C16 C17 C18 118.35(18) . . ?
C16 C17 C22 120.35(19) . . ?
C18 C17 C22 121.30(18) . . ?
C17 C18 C19 122.46(17) . . ?
C14 C19 C20 121.93(19) . . ?
C18 C19 C14 117.77(18) . . ?
C18 C19 C20 120.30(17) . . ?
C24 C23 C3 120.13(16) . . ?
C24 C23 C28 120.74(16) . . ?
C28 C23 C3 119.11(15) . . ?
C23 C24 C29 121.42(15) . . ?
C25 C24 C23 118.53(15) . . ?
C25 C24 C29 119.96(15) . . ?
C24 C25 C26 121.79(16) . . ?
C25 C26 C30 121.17(16) . . ?
C27 C26 C25 118.26(16) . . ?
C27 C26 C30 120.57(16) . . ?
C28 C27 C26 122.25(16) . . ?
C23 C28 C31 122.24(17) . . ?
C27 C28 C23 118.40(16) . . ?
C27 C28 C31 119.35(17) . . ?
C4 C32 Fe1 123.26(11) . . ?
C33 C32 Fe1 69.29(9) . . ?
C33 C32 C4 129.16(16) . . ?
C33 C32 C36 107.41(16) . . ?
C36 C32 Fe1 69.13(10) . . ?
C36 C32 C4 123.27(17) . . ?
C32 C33 Fe1 69.48(9) . . ?
C34 C33 Fe1 69.99(10) . . ?
C34 C33 C32 107.42(17) . . ?
C33 C34 Fe1 69.21(10) . . ?
C35 C34 Fe1 69.91(11) . . ?
C35 C34 C33 108.82(18) . . ?
C34 C35 Fe1 69.79(11) . . ?
C34 C35 C36 108.62(17) . . ?
C36 C35 Fe1 69.29(11) . . ?
C32 C36 Fe1 69.34(10) . . ?
C35 C36 Fe1 70.23(11) . . ?
C35 C36 C32 107.72(18) . . ?
C38 C37 Fe1 69.8(2) . . ?
C41 C37 Fe1 69.8(2) . . ?
C41 C37 C38 108.0(4) . . ?
C37 C38 Fe1 69.3(2) . . ?
C39 C38 Fe1 69.4(3) . . ?
C39 C38 C37 107.6(4) . . ?
C38 C39 Fe1 69.8(3) . . ?
C40 C39 Fe1 69.7(3) . . ?
C40 C39 C38 108.2(4) . . ?
C39 C40 Fe1 69.8(3) . . ?
C39 C40 C41 108.2(3) . . ?
C41 C40 Fe1 69.7(2) . . ?
C37 C41 Fe1 69.63(19) . . ?
C37 C41 C40 108.1(3) . . ?
C40 C41 Fe1 69.5(2) . . ?
C39A C40A Fe1 71.0(12) . . ?
C39A C40A C41A 108.3(13) . . ?
C41A C40A Fe1 70.3(9) . . ?
C40A C39A Fe1 69.4(11) . . ?
C38A C39A Fe1 70.5(10) . . ?
C38A C39A C40A 107.9(13) . . ?
C39A C38A Fe1 70.4(11) . . ?
C37A C38A Fe1 70.6(8) . . ?
C37A C38A C39A 107.8(11) . . ?
C38A C37A Fe1 70.5(9) . . ?
C38A C37A C41A 109.0(11) . . ?
C41A C37A Fe1 69.5(8) . . ?
C40A C41A Fe1 70.0(10) . . ?
C37A C41A Fe1 71.0(8) . . ?
C37A C41A C40A 106.9(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.818



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_hp160
_database_code_depnum_ccdc_archive 'CCDC 2478332'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;
_audit_update_record             
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 Fe O3 Si4'
_chemical_formula_sum            'C34 H46 Fe O3 Si4'
_chemical_formula_weight         670.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0624(7)
_cell_length_b                   17.8802(13)
_cell_length_c                   18.5402(13)
_cell_angle_alpha                91.662(3)
_cell_angle_beta                 105.985(3)
_cell_angle_gamma                91.460(3)
_cell_volume                     3521.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9402
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'I\mS Diamond II'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            154544
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17463
_reflns_number_gt                15836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v8.5.5.6'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+8.9669P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17463
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.12335(4) 0.77072(2) 0.12747(2) 0.02068(9) Uani 1 1 d . . . . .
Si1 Si -0.13137(7) 0.98383(4) 0.28960(4) 0.02314(15) Uani 1 1 d . . . . .
Si2 Si -0.03614(9) 0.82991(4) 0.36335(4) 0.02888(17) Uani 1 1 d . . . . .
Si3 Si 0.11355(7) 0.91696(4) 0.27784(4) 0.01788(13) Uani 1 1 d . . . . .
Si4 Si 0.28643(7) 1.04293(5) 0.37612(4) 0.02724(16) Uani 1 1 d . . . . .
O1 O 0.16401(18) 0.98731(10) 0.33497(10) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.13456(17) 0.93265(10) 0.19391(9) 0.0188(3) Uani 1 1 d . . . . .
O3 O 0.21563(18) 0.84842(10) 0.29714(10) 0.0218(4) Uani 1 1 d . . . . .
C1 C -0.1317(2) 0.85684(13) 0.20470(14) 0.0205(5) Uani 1 1 d . . . . .
C2 C -0.1426(2) 0.88409(14) 0.13103(14) 0.0209(5) Uani 1 1 d . . . . .
H2 H -0.087748 0.920293 0.118852 0.025 Uiso 1 1 calc R U . . .
C3 C -0.2489(3) 0.84807(16) 0.07943(16) 0.0275(5) Uani 1 1 d . . . . .
H3 H -0.277762 0.856616 0.027239 0.033 Uiso 1 1 calc R U . . .
C4 C -0.3044(3) 0.79714(17) 0.11924(17) 0.0311(6) Uani 1 1 d . . . . .
H4 H -0.376530 0.765367 0.098513 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2325(3) 0.80226(15) 0.19589(16) 0.0262(5) Uani 1 1 d . . . . .
H5 H -0.248749 0.774004 0.235030 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0439(3) 0.71672(14) 0.15755(16) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.112069 0.727803 0.200883 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0268(3) 0.74848(14) 0.08620(16) 0.0251(5) Uani 1 1 d . . . . .
H7 H 0.081593 0.784357 0.073474 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0868(3) 0.71716(16) 0.03713(16) 0.0284(6) Uani 1 1 d . . . . .
H8 H -0.121347 0.728475 -0.014048 0.034 Uiso 1 1 calc R U . . .
C9 C -0.1398(3) 0.66568(15) 0.07858(17) 0.0295(6) Uani 1 1 d . . . . .
H9 H -0.215735 0.636680 0.059846 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0585(3) 0.66554(15) 0.15285(17) 0.0285(6) Uani 1 1 d . . . . .
H10 H -0.070570 0.636293 0.192422 0.034 Uiso 1 1 calc R U . . .
C11 C -0.0486(2) 0.89170(13) 0.27886(13) 0.0197(4) Uani 1 1 d . . . . .
C12 C -0.0918(3) 1.05680(15) 0.22797(16) 0.0296(6) Uani 1 1 d . . . . .
H12A H -0.103950 1.035142 0.177198 0.044 Uiso 1 1 calc R U . . .
H12B H -0.003845 1.074091 0.248532 0.044 Uiso 1 1 calc R U . . .
H12C H -0.146825 1.099203 0.226041 0.044 Uiso 1 1 calc R U . . .
C13 C -0.3050(3) 0.9672(2) 0.2570(2) 0.0433(8) Uani 1 1 d . . . . .
H13A H -0.328922 0.924269 0.282383 0.065 Uiso 1 1 calc R U . . .
H13B H -0.330756 0.956856 0.202616 0.065 Uiso 1 1 calc R U . . .
H13C H -0.346722 1.011773 0.268836 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0885(3) 1.02436(16) 0.38804(16) 0.0308(6) Uani 1 1 d . . . . .
H14A H -0.141230 1.066996 0.390681 0.046 Uiso 1 1 calc R U . . .
H14B H 0.000225 1.041186 0.402840 0.046 Uiso 1 1 calc R U . . .
H14C H -0.101967 0.986108 0.422088 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0049(4) 0.73092(16) 0.34244(17) 0.0370(7) Uani 1 1 d . . . . .
H15A H 0.070851 0.729329 0.324823 0.055 Uiso 1 1 calc R U . . .
H15B H -0.076784 0.709024 0.303409 0.055 Uiso 1 1 calc R U . . .
H15C H 0.007786 0.702321 0.388067 0.055 Uiso 1 1 calc R U . . .
C16 C -0.1826(4) 0.82745(19) 0.3961(2) 0.0450(9) Uani 1 1 d . . . . .
H16A H -0.254698 0.810537 0.354338 0.068 Uiso 1 1 calc R U . . .
H16B H -0.197121 0.877718 0.413789 0.068 Uiso 1 1 calc R U . . .
H16C H -0.172420 0.792823 0.437187 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0991(4) 0.86365(19) 0.44346(16) 0.0395(7) Uani 1 1 d . . . . .
H17A H 0.100756 0.834365 0.487574 0.059 Uiso 1 1 calc R U . . .
H17B H 0.089610 0.916628 0.455094 0.059 Uiso 1 1 calc R U . . .
H17C H 0.177862 0.857671 0.429770 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4173(3) 1.0248(2) 0.33471(19) 0.0410(7) Uani 1 1 d . . . . .
H18A H 0.441933 0.972713 0.342495 0.061 Uiso 1 1 calc R U . . .
H18B H 0.489206 1.058461 0.358880 0.061 Uiso 1 1 calc R U . . .
H18C H 0.390143 1.033479 0.280771 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2339(4) 1.14063(19) 0.3624(3) 0.0555(11) Uani 1 1 d . . . . .
H19A H 0.211955 1.150988 0.308815 0.083 Uiso 1 1 calc R U . . .
H19B H 0.302045 1.175376 0.389967 0.083 Uiso 1 1 calc R U . . .
H19C H 0.160133 1.147078 0.381189 0.083 Uiso 1 1 calc R U . . .
C20 C 0.3315(3) 1.0238(3) 0.47811(18) 0.0467(9) Uani 1 1 d . . . . .
H20A H 0.258001 1.028670 0.497470 0.070 Uiso 1 1 calc R U . . .
H20B H 0.398014 1.059858 0.505072 0.070 Uiso 1 1 calc R U . . .
H20C H 0.362291 0.972927 0.485470 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2336(2) 0.88993(13) 0.18460(13) 0.0174(4) Uani 1 1 d . . . . .
C22 C 0.2770(2) 0.84267(13) 0.24075(13) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.2703(2) 0.90456(13) 0.11578(13) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.3941(3) 0.89981(14) 0.11216(15) 0.0239(5) Uani 1 1 d . . . . .
H24 H 0.458037 0.885722 0.154863 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4240(3) 0.91573(16) 0.04592(18) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.508430 0.912236 0.043569 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3316(3) 0.93663(17) -0.01661(17) 0.0330(6) Uani 1 1 d . . . . .
H26 H 0.352642 0.947358 -0.061669 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2090(3) 0.94181(16) -0.01324(15) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.145637 0.956216 -0.056066 0.034 Uiso 1 1 calc R U . . .
C28 C 0.1778(3) 0.92607(14) 0.05248(14) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.093301 0.929932 0.054449 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3711(2) 0.78476(14) 0.25297(14) 0.0206(5) Uani 1 1 d . . . . .
C30 C 0.4369(3) 0.77007(17) 0.32701(16) 0.0303(6) Uani 1 1 d . . . . .
H30 H 0.423049 0.799018 0.367586 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5226(3) 0.71310(19) 0.34102(18) 0.0361(7) Uani 1 1 d . . . . .
H31 H 0.566601 0.703113 0.391309 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5443(3) 0.67077(17) 0.28248(19) 0.0330(6) Uani 1 1 d . . . . .
H32 H 0.603238 0.632028 0.292530 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4798(3) 0.68517(15) 0.20910(17) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.495284 0.656477 0.168836 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3926(2) 0.74126(14) 0.19397(15) 0.0231(5) Uani 1 1 d . . . . .
H34 H 0.347600 0.750101 0.143566 0.028 Uiso 1 1 calc R U . . .
Fe2 Fe 0.71656(4) 0.34909(2) 0.09318(2) 0.02455(9) Uani 1 1 d . . . . .
Si5 Si 0.93169(7) 0.33053(4) 0.35424(4) 0.02557(15) Uani 1 1 d . . . . .
Si6 Si 0.83238(7) 0.48903(4) 0.29632(4) 0.02259(14) Uani 1 1 d . . . . .
Si7 Si 0.65015(7) 0.36183(4) 0.30019(4) 0.02161(14) Uani 1 1 d . . . . .
Si8 Si 0.58858(8) 0.34448(5) 0.45075(5) 0.03255(18) Uani 1 1 d . . . . .
O4 O 0.66881(19) 0.35857(12) 0.38942(11) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.56823(18) 0.28626(10) 0.25597(11) 0.0249(4) Uani 1 1 d . . . . .
O6 O 0.53895(17) 0.42170(10) 0.26247(11) 0.0241(4) Uani 1 1 d . . . . .
C41 C 0.8154(2) 0.35097(14) 0.20728(15) 0.0228(5) Uani 1 1 d . . . . .
C42 C 0.7805(3) 0.27586(15) 0.17729(16) 0.0265(5) Uani 1 1 d . . . . .
H42 H 0.729745 0.241087 0.194887 0.032 Uiso 1 1 calc R U . . .
C43 C 0.8343(3) 0.26231(16) 0.11716(18) 0.0302(6) Uani 1 1 d . . . . .
H43 H 0.826356 0.216815 0.088210 0.036 Uiso 1 1 calc R U . . .
C44 C 0.9018(3) 0.32794(17) 0.10746(17) 0.0305(6) Uani 1 1 d . . . . .
H44 H 0.946980 0.334255 0.071157 0.037 Uiso 1 1 calc R U . . .
C45 C 0.8894(3) 0.38300(16) 0.16244(16) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.924415 0.432619 0.168329 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5539(3) 0.40807(17) 0.07179(16) 0.0304(6) Uani 1 1 d . . . . .
H46 H 0.524167 0.436001 0.107422 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5264(3) 0.33103(18) 0.05106(16) 0.0311(6) Uani 1 1 d . . . . .
H47 H 0.474505 0.298503 0.070312 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5896(3) 0.31105(19) -0.00327(17) 0.0342(6) Uani 1 1 d . . . . .
H48 H 0.587818 0.262843 -0.026552 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6561(3) 0.3758(2) -0.01676(17) 0.0360(7) Uani 1 1 d . . . . .
H49 H 0.706530 0.378449 -0.050693 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6341(3) 0.43592(19) 0.02939(17) 0.0338(6) Uani 1 1 d . . . . .
H50 H 0.667032 0.485795 0.031619 0.041 Uiso 1 1 calc R U . . .
C51 C 0.8034(2) 0.38242(14) 0.28312(15) 0.0216(5) Uani 1 1 d . . . . .
C52 C 0.8752(3) 0.23223(16) 0.36252(19) 0.0350(6) Uani 1 1 d . . . . .
H52A H 0.858578 0.205370 0.313762 0.053 Uiso 1 1 calc R U . . .
H52B H 0.797651 0.233244 0.378300 0.053 Uiso 1 1 calc R U . . .
H52C H 0.939812 0.206700 0.399825 0.053 Uiso 1 1 calc R U . . .
C53 C 1.0749(3) 0.32433(18) 0.3202(2) 0.0353(7) Uani 1 1 d . . . . .
H53A H 1.144165 0.305516 0.359984 0.053 Uiso 1 1 calc R U . . .
H53B H 1.098593 0.374110 0.306723 0.053 Uiso 1 1 calc R U . . .
H53C H 1.057247 0.290111 0.276018 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9794(3) 0.37427(19) 0.45201(17) 0.0350(6) Uani 1 1 d . . . . .
H54A H 1.042725 0.343801 0.484770 0.052 Uiso 1 1 calc R U . . .
H54B H 0.905551 0.376900 0.471318 0.052 Uiso 1 1 calc R U . . .
H54C H 1.014851 0.424868 0.450823 0.052 Uiso 1 1 calc R U . . .
C55 C 0.7392(3) 0.53780(15) 0.21226(16) 0.0270(5) Uani 1 1 d . . . . .
H55A H 0.753402 0.592048 0.220852 0.040 Uiso 1 1 calc R U . . .
H55B H 0.649567 0.525077 0.203697 0.040 Uiso 1 1 calc R U . . .
H55C H 0.765857 0.521846 0.168152 0.040 Uiso 1 1 calc R U . . .
C56 C 1.0023(3) 0.51764(16) 0.31505(18) 0.0310(6) Uani 1 1 d . . . . .
H56A H 1.032783 0.501229 0.272516 0.046 Uiso 1 1 calc R U . . .
H56B H 1.051041 0.494440 0.360727 0.046 Uiso 1 1 calc R U . . .
H56C H 1.012002 0.572240 0.321740 0.046 Uiso 1 1 calc R U . . .
C57 C 0.7790(3) 0.52441(16) 0.37875(16) 0.0293(6) Uani 1 1 d . . . . .
H57A H 0.795046 0.578668 0.385586 0.044 Uiso 1 1 calc R U . . .
H57B H 0.825443 0.499840 0.424152 0.044 Uiso 1 1 calc R U . . .
H57C H 0.688724 0.513143 0.369408 0.044 Uiso 1 1 calc R U . . .
C58 C 0.4351(4) 0.3879(3) 0.4207(3) 0.0671(14) Uani 1 1 d . . . . .
H58A H 0.447646 0.441911 0.416648 0.101 Uiso 1 1 calc R U . . .
H58B H 0.388376 0.379006 0.457697 0.101 Uiso 1 1 calc R U . . .
H58C H 0.387443 0.366002 0.371777 0.101 Uiso 1 1 calc R U . . .
C59 C 0.5664(4) 0.2419(2) 0.4565(2) 0.0557(10) Uani 1 1 d . . . . .
H59A H 0.525562 0.220089 0.406341 0.084 Uiso 1 1 calc R U . . .
H59B H 0.513381 0.231820 0.489922 0.084 Uiso 1 1 calc R U . . .
H59C H 0.648380 0.219641 0.476363 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6845(4) 0.3857(3) 0.5429(2) 0.0578(11) Uani 1 1 d . . . . .
H60A H 0.759460 0.356197 0.561604 0.087 Uiso 1 1 calc R U . . .
H60B H 0.634288 0.385068 0.579016 0.087 Uiso 1 1 calc R U . . .
H60C H 0.710066 0.437401 0.536638 0.087 Uiso 1 1 calc R U . . .
C61 C 0.4463(2) 0.30680(14) 0.21839(15) 0.0228(5) Uani 1 1 d . . . . .
C62 C 0.4314(2) 0.38187(14) 0.22078(15) 0.0229(5) Uani 1 1 d . . . . .
C63 C 0.3593(2) 0.24396(14) 0.18577(15) 0.0222(5) Uani 1 1 d . . . . .
C64 C 0.2303(3) 0.24768(15) 0.17818(17) 0.0266(5) Uani 1 1 d . . . . .
H64 H 0.196953 0.292581 0.192086 0.032 Uiso 1 1 calc R U . . .
C65 C 0.1507(3) 0.18572(16) 0.15030(19) 0.0324(6) Uani 1 1 d . . . . .
H65 H 0.063354 0.188317 0.145959 0.039 Uiso 1 1 calc R U . . .
C66 C 0.1979(3) 0.12026(16) 0.12881(19) 0.0324(6) Uani 1 1 d . . . . .
H66 H 0.142922 0.078324 0.109372 0.039 Uiso 1 1 calc R U . . .
C67 C 0.3249(3) 0.11613(15) 0.13570(18) 0.0297(6) Uani 1 1 d . . . . .
H67 H 0.357353 0.071283 0.120939 0.036 Uiso 1 1 calc R U . . .
C68 C 0.4056(3) 0.17740(14) 0.16418(17) 0.0259(5) Uani 1 1 d . . . . .
H68 H 0.493011 0.174020 0.169024 0.031 Uiso 1 1 calc R U . . .
C69 C 0.3269(2) 0.42946(13) 0.18498(15) 0.0215(5) Uani 1 1 d . . . . .
C70 C 0.3123(3) 0.49655(15) 0.22206(16) 0.0267(5) Uani 1 1 d . . . . .
H70 H 0.367392 0.509449 0.270193 0.032 Uiso 1 1 calc R U . . .
C71 C 0.2177(3) 0.54423(15) 0.18880(17) 0.0282(6) Uani 1 1 d . . . . .
H71 H 0.208394 0.589518 0.214516 0.034 Uiso 1 1 calc R U . . .
C72 C 0.1367(3) 0.52667(15) 0.11865(17) 0.0265(5) Uani 1 1 d . . . . .
H72 H 0.071364 0.559239 0.096496 0.032 Uiso 1 1 calc R U . . .
C73 C 0.1521(3) 0.46061(16) 0.08082(16) 0.0282(5) Uani 1 1 d . . . . .
H73 H 0.097458 0.448295 0.032415 0.034 Uiso 1 1 calc R U . . .
C74 C 0.2466(2) 0.41293(14) 0.11344(15) 0.0240(5) Uani 1 1 d . . . . .
H74 H 0.257085 0.368430 0.086868 0.029 Uiso 1 1 calc R U . . .


_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
Fe1 C3 2.030(3) . ?
Fe1 C4 2.035(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C2 2.045(2) . ?
Fe1 C8 2.046(3) . ?
Fe1 C10 2.051(3) . ?
Fe1 C7 2.054(3) . ?
Fe1 C6 2.055(3) . ?
Fe1 C5 2.055(3) . ?
Fe1 C1 2.093(2) . ?
Si1 C13 1.861(3) . ?
Si1 C14 1.874(3) . ?
Si1 C12 1.880(3) . ?
Si1 C11 1.936(3) . ?
Si2 C15 1.862(3) . ?
Si2 C17 1.867(4) . ?
Si2 C16 1.880(4) . ?
Si2 C11 1.919(3) . ?
Si3 O1 1.6053(19) . ?
Si3 O2 1.6659(18) . ?
Si3 O3 1.6668(19) . ?
Si3 C11 1.844(3) . ?
Si4 O1 1.650(2) . ?
Si4 C18 1.847(3) . ?
Si4 C19 1.857(4) . ?
Si4 C20 1.862(4) . ?
O2 C21 1.398(3) . ?
O3 C22 1.397(3) . ?
C1 C5 1.435(4) . ?
C1 C2 1.438(3) . ?
C1 C11 1.532(3) . ?
C2 C3 1.421(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.420(4) . ?
C6 C7 1.421(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.351(3) . ?
C21 C23 1.470(3) . ?
C22 C29 1.465(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.399(3) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.401(4) . ?
C29 C30 1.402(4) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
Fe2 C43 2.031(3) . ?
Fe2 C48 2.032(3) . ?
Fe2 C49 2.038(3) . ?
Fe2 C44 2.039(3) . ?
Fe2 C47 2.046(3) . ?
Fe2 C42 2.051(3) . ?
Fe2 C45 2.053(3) . ?
Fe2 C50 2.055(3) . ?
Fe2 C46 2.058(3) . ?
Fe2 C41 2.096(3) . ?
Si5 C53 1.864(3) . ?
Si5 C52 1.875(3) . ?
Si5 C54 1.883(3) . ?
Si5 C51 1.929(3) . ?
Si6 C55 1.868(3) . ?
Si6 C56 1.870(3) . ?
Si6 C57 1.883(3) . ?
Si6 C51 1.922(3) . ?
Si7 O4 1.613(2) . ?
Si7 O5 1.668(2) . ?
Si7 O6 1.669(2) . ?
Si7 C51 1.839(3) . ?
Si8 O4 1.645(2) . ?
Si8 C58 1.835(4) . ?
Si8 C59 1.854(4) . ?
Si8 C60 1.865(4) . ?
O5 C61 1.401(3) . ?
O6 C62 1.392(3) . ?
C41 C45 1.438(4) . ?
C41 C42 1.440(4) . ?
C41 C51 1.540(4) . ?
C42 C43 1.419(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.433(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.422(4) . ?
C46 C50 1.428(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.418(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.422(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.357(3) . ?
C61 C63 1.463(3) . ?
C62 C69 1.470(4) . ?
C63 C64 1.398(4) . ?
C63 C68 1.398(3) . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.396(4) . ?
C69 C70 1.400(3) . ?
C70 C71 1.386(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(4) . ?
C73 H73 0.9500 . ?
C74 H74 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
C3 Fe1 C4 40.83(12) . . ?
C3 Fe1 C9 118.85(12) . . ?
C4 Fe1 C9 103.67(12) . . ?
C3 Fe1 C2 40.80(10) . . ?
C4 Fe1 C2 68.63(11) . . ?
C9 Fe1 C2 156.18(12) . . ?
C3 Fe1 C8 103.09(12) . . ?
C4 Fe1 C8 117.90(12) . . ?
C9 Fe1 C8 40.91(11) . . ?
C2 Fe1 C8 121.24(11) . . ?
C3 Fe1 C10 156.53(12) . . ?
C4 Fe1 C10 122.25(12) . . ?
C9 Fe1 C10 40.65(12) . . ?
C2 Fe1 C10 162.09(11) . . ?
C8 Fe1 C10 68.47(12) . . ?
C3 Fe1 C7 120.43(12) . . ?
C4 Fe1 C7 154.78(12) . . ?
C9 Fe1 C7 68.46(11) . . ?
C2 Fe1 C7 108.43(10) . . ?
C8 Fe1 C7 40.63(11) . . ?
C10 Fe1 C7 68.17(11) . . ?
C3 Fe1 C6 158.49(12) . . ?
C4 Fe1 C6 160.66(12) . . ?
C9 Fe1 C6 68.32(12) . . ?
C2 Fe1 C6 125.63(11) . . ?
C8 Fe1 C6 68.32(12) . . ?
C10 Fe1 C6 40.46(11) . . ?
C7 Fe1 C6 40.47(11) . . ?
C3 Fe1 C5 68.31(12) . . ?
C4 Fe1 C5 40.73(12) . . ?
C9 Fe1 C5 121.59(11) . . ?
C2 Fe1 C5 68.05(11) . . ?
C8 Fe1 C5 155.44(12) . . ?
C10 Fe1 C5 109.85(11) . . ?
C7 Fe1 C5 163.39(12) . . ?
C6 Fe1 C5 127.37(12) . . ?
C3 Fe1 C1 68.65(11) . . ?
C4 Fe1 C1 68.72(11) . . ?
C9 Fe1 C1 159.40(11) . . ?
C2 Fe1 C1 40.65(10) . . ?
C8 Fe1 C1 159.66(11) . . ?
C10 Fe1 C1 126.18(11) . . ?
C7 Fe1 C1 126.38(10) . . ?
C6 Fe1 C1 112.32(10) . . ?
C5 Fe1 C1 40.46(10) . . ?
C13 Si1 C14 108.70(16) . . ?
C13 Si1 C12 106.44(17) . . ?
C14 Si1 C12 107.72(13) . . ?
C13 Si1 C11 109.54(13) . . ?
C14 Si1 C11 113.78(13) . . ?
C12 Si1 C11 110.39(12) . . ?
C15 Si2 C17 106.07(16) . . ?
C15 Si2 C16 106.44(16) . . ?
C17 Si2 C16 108.58(17) . . ?
C15 Si2 C11 112.12(12) . . ?
C17 Si2 C11 110.00(13) . . ?
C16 Si2 C11 113.30(15) . . ?
O1 Si3 O2 110.98(10) . . ?
O1 Si3 O3 109.90(10) . . ?
O2 Si3 O3 94.88(9) . . ?
O1 Si3 C11 108.76(11) . . ?
O2 Si3 C11 116.03(10) . . ?
O3 Si3 C11 115.69(11) . . ?
O1 Si4 C18 109.90(13) . . ?
O1 Si4 C19 107.01(14) . . ?
C18 Si4 C19 111.7(2) . . ?
O1 Si4 C20 107.44(15) . . ?
C18 Si4 C20 111.13(16) . . ?
C19 Si4 C20 109.5(2) . . ?
Si3 O1 Si4 145.63(13) . . ?
C21 O2 Si3 108.88(14) . . ?
C22 O3 Si3 109.16(15) . . ?
C5 C1 C2 106.0(2) . . ?
C5 C1 C11 126.6(2) . . ?
C2 C1 C11 126.1(2) . . ?
C5 C1 Fe1 68.33(14) . . ?
C2 C1 Fe1 67.87(13) . . ?
C11 C1 Fe1 138.31(18) . . ?
C3 C2 C1 108.9(2) . . ?
C3 C2 Fe1 69.06(15) . . ?
C1 C2 Fe1 71.48(14) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 125.5 . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 Fe1 69.77(17) . . ?
C2 C3 Fe1 70.14(15) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 107.6(2) . . ?
C3 C4 Fe1 69.40(16) . . ?
C5 C4 Fe1 70.37(16) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 109.2(2) . . ?
C4 C5 Fe1 68.89(16) . . ?
C1 C5 Fe1 71.20(14) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 126.1 . . ?
C10 C6 C7 108.1(3) . . ?
C10 C6 Fe1 69.64(16) . . ?
C7 C6 Fe1 69.73(16) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 126.3 . . ?
C6 C7 C8 108.1(2) . . ?
C6 C7 Fe1 69.80(15) . . ?
C8 C7 Fe1 69.38(15) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.4 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 Fe1 69.99(15) . . ?
C9 C8 Fe1 69.46(15) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.0 . . ?
C10 C9 C8 107.9(2) . . ?
C10 C9 Fe1 69.97(15) . . ?
C8 C9 Fe1 69.63(15) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 108.1(2) . . ?
C6 C10 Fe1 69.90(15) . . ?
C9 C10 Fe1 69.38(16) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.4 . . ?
C1 C11 Si3 114.49(16) . . ?
C1 C11 Si2 113.73(17) . . ?
Si3 C11 Si2 106.85(13) . . ?
C1 C11 Si1 102.92(16) . . ?
Si3 C11 Si1 107.46(12) . . ?
Si2 C11 Si1 111.26(12) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O2 113.5(2) . . ?
C22 C21 C23 132.3(2) . . ?
O2 C21 C23 114.2(2) . . ?
C21 C22 O3 113.1(2) . . ?
C21 C22 C29 133.2(2) . . ?
O3 C22 C29 113.7(2) . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 C21 122.4(2) . . ?
C28 C23 C21 118.5(2) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.1(2) . . ?
C34 C29 C22 122.5(2) . . ?
C30 C29 C22 118.2(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C43 Fe2 C48 102.02(13) . . ?
C43 Fe2 C49 116.47(13) . . ?
C48 Fe2 C49 40.87(13) . . ?
C43 Fe2 C44 40.75(12) . . ?
C48 Fe2 C44 118.45(13) . . ?
C49 Fe2 C44 103.19(13) . . ?
C43 Fe2 C47 121.18(13) . . ?
C48 Fe2 C47 40.70(12) . . ?
C49 Fe2 C47 68.46(12) . . ?
C44 Fe2 C47 155.98(12) . . ?
C43 Fe2 C42 40.68(11) . . ?
C48 Fe2 C42 118.85(12) . . ?
C49 Fe2 C42 152.99(13) . . ?
C44 Fe2 C42 68.57(12) . . ?
C47 Fe2 C42 108.14(12) . . ?
C43 Fe2 C45 68.47(12) . . ?
C48 Fe2 C45 157.10(12) . . ?
C49 Fe2 C45 123.21(12) . . ?
C44 Fe2 C45 40.99(11) . . ?
C47 Fe2 C45 161.85(12) . . ?
C42 Fe2 C45 68.20(11) . . ?
C43 Fe2 C50 153.84(13) . . ?
C48 Fe2 C50 68.52(13) . . ?
C49 Fe2 C50 40.65(13) . . ?
C44 Fe2 C50 120.85(13) . . ?
C47 Fe2 C50 68.24(13) . . ?
C42 Fe2 C50 165.12(12) . . ?
C45 Fe2 C50 110.45(12) . . ?
C43 Fe2 C46 160.12(12) . . ?
C48 Fe2 C46 68.50(13) . . ?
C49 Fe2 C46 68.47(13) . . ?
C44 Fe2 C46 159.12(13) . . ?
C47 Fe2 C46 40.53(12) . . ?
C42 Fe2 C46 127.40(12) . . ?
C45 Fe2 C46 126.64(12) . . ?
C50 Fe2 C46 40.62(12) . . ?
C43 Fe2 C41 68.55(11) . . ?
C48 Fe2 C41 157.01(12) . . ?
C49 Fe2 C41 162.12(12) . . ?
C44 Fe2 C41 68.80(11) . . ?
C47 Fe2 C41 125.18(11) . . ?
C42 Fe2 C41 40.63(10) . . ?
C45 Fe2 C41 40.55(10) . . ?
C50 Fe2 C41 128.75(12) . . ?
C46 Fe2 C41 113.14(11) . . ?
C53 Si5 C52 107.14(15) . . ?
C53 Si5 C54 108.31(16) . . ?
C52 Si5 C54 106.65(15) . . ?
C53 Si5 C51 109.81(13) . . ?
C52 Si5 C51 109.94(13) . . ?
C54 Si5 C51 114.69(13) . . ?
C55 Si6 C56 109.06(14) . . ?
C55 Si6 C57 106.88(13) . . ?
C56 Si6 C57 107.21(14) . . ?
C55 Si6 C51 110.89(12) . . ?
C56 Si6 C51 112.69(12) . . ?
C57 Si6 C51 109.88(12) . . ?
O4 Si7 O5 110.35(11) . . ?
O4 Si7 O6 110.29(11) . . ?
O5 Si7 O6 94.74(10) . . ?
O4 Si7 C51 109.03(12) . . ?
O5 Si7 C51 117.31(11) . . ?
O6 Si7 C51 114.42(11) . . ?
O4 Si8 C58 110.37(16) . . ?
O4 Si8 C59 107.62(16) . . ?
C58 Si8 C59 109.9(2) . . ?
O4 Si8 C60 107.33(15) . . ?
C58 Si8 C60 111.2(2) . . ?
C59 Si8 C60 110.3(2) . . ?
Si7 O4 Si8 141.17(14) . . ?
C61 O5 Si7 109.04(15) . . ?
C62 O6 Si7 109.36(16) . . ?
C45 C41 C42 106.1(2) . . ?
C45 C41 C51 126.6(2) . . ?
C42 C41 C51 125.6(2) . . ?
C45 C41 Fe2 68.15(16) . . ?
C42 C41 Fe2 68.01(15) . . ?
C51 C41 Fe2 139.44(18) . . ?
C43 C42 C41 108.8(2) . . ?
C43 C42 Fe2 68.92(17) . . ?
C41 C42 Fe2 71.36(16) . . ?
C43 C42 H42 125.6 . . ?
C41 C42 H42 125.6 . . ?
Fe2 C42 H42 125.7 . . ?
C44 C43 C42 108.7(2) . . ?
C44 C43 Fe2 69.93(17) . . ?
C42 C43 Fe2 70.40(16) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
Fe2 C43 H43 125.6 . . ?
C43 C44 C45 107.5(3) . . ?
C43 C44 Fe2 69.31(16) . . ?
C45 C44 Fe2 70.03(16) . . ?
C43 C44 H44 126.3 . . ?
C45 C44 H44 126.3 . . ?
Fe2 C44 H44 126.0 . . ?
C44 C45 C41 108.9(2) . . ?
C44 C45 Fe2 68.98(16) . . ?
C41 C45 Fe2 71.30(15) . . ?
C44 C45 H45 125.5 . . ?
C41 C45 H45 125.5 . . ?
Fe2 C45 H45 125.8 . . ?
C47 C46 C50 107.7(3) . . ?
C47 C46 Fe2 69.27(17) . . ?
C50 C46 Fe2 69.58(18) . . ?
C47 C46 H46 126.2 . . ?
C50 C46 H46 126.2 . . ?
Fe2 C46 H46 126.6 . . ?
C48 C47 C46 108.3(3) . . ?
C48 C47 Fe2 69.12(17) . . ?
C46 C47 Fe2 70.19(17) . . ?
C48 C47 H47 125.8 . . ?
C46 C47 H47 125.8 . . ?
Fe2 C47 H47 126.4 . . ?
C47 C48 C49 108.0(3) . . ?
C47 C48 Fe2 70.18(17) . . ?
C49 C48 Fe2 69.76(18) . . ?
C47 C48 H48 126.0 . . ?
C49 C48 H48 126.0 . . ?
Fe2 C48 H48 125.6 . . ?
C48 C49 C50 108.1(3) . . ?
C48 C49 Fe2 69.37(18) . . ?
C50 C49 Fe2 70.35(17) . . ?
C48 C49 H49 126.0 . . ?
C50 C49 H49 126.0 . . ?
Fe2 C49 H49 125.9 . . ?
C49 C50 C46 107.9(3) . . ?
C49 C50 Fe2 69.00(19) . . ?
C46 C50 Fe2 69.80(17) . . ?
C49 C50 H50 126.0 . . ?
C46 C50 H50 126.0 . . ?
Fe2 C50 H50 126.7 . . ?
C41 C51 Si7 114.25(18) . . ?
C41 C51 Si6 113.47(17) . . ?
Si7 C51 Si6 106.60(13) . . ?
C41 C51 Si5 102.38(16) . . ?
Si7 C51 Si5 109.07(13) . . ?
Si6 C51 Si5 111.04(13) . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si8 C58 H58A 109.5 . . ?
Si8 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si8 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 O5 113.0(2) . . ?
C62 C61 C63 132.4(2) . . ?
O5 C61 C63 114.6(2) . . ?
C61 C62 O6 113.2(2) . . ?
C61 C62 C69 132.8(2) . . ?
O6 C62 C69 113.9(2) . . ?
C64 C63 C68 118.7(2) . . ?
C64 C63 C61 121.4(2) . . ?
C68 C63 C61 119.8(2) . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C63 C68 H68 119.7 . . ?
C74 C69 C70 118.6(2) . . ?
C74 C69 C62 122.7(2) . . ?
C70 C69 C62 118.6(2) . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C73 119.2(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C69 120.8(2) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?

_refine_diff_density_max         2.746
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.093


# start Validation Reply Form
_vrf_PLAT097_hp160               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.75 eA-3
RESPONSE: The residual electron density most likely reflects a partial 
disorder of molecule 2 (Fe2). Only only some of the heavy atoms (Si, Fe) 
could be identified from the less populated orientation (approximately 6%
occupancy) due to overlaps. Therefore, the minor orinetation could not be 
unambiguously included in the refinement.
;
_vrf_PLAT971_hp160               
;
PROBLEM: Check Calcd Resid. Dens.  1.50Ang From Si7             2.51 eA-3
RESPONSE: The residual electron density most likely reflects a partial 
disorder of molecule 2 (Fe2). Only only some of the heavy atoms (Si, Fe) 
could be identified from the less populated orientation (approximately 6%
occupancy) due to overlaps. Therefore, the minor orinetation could not be 
unambiguously included in the refinement.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_at1606-mhx365-at
_database_code_depnum_ccdc_archive 'CCDC 2478329'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;
_audit_update_record             
;
2025-08-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Fe Ge O Si3'
_chemical_formula_sum            'C20 H36 Fe Ge O Si3'
_chemical_formula_weight         505.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H42GeN2O5FeSi3
_chemical_oxdiff_usercomment     MHX365
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   18.27024(4)
_cell_length_b                   18.27024(4)
_cell_length_c                   30.63623(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10226.42(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    138487
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0320
_cell_measurement_theta_min      2.8140
_shelx_estimated_absorpt_T_max   0.363
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -1 0.1219
1 1 -2 0.1181
2 -1 1 0.0984
-1 -1 2 0.1258
1 0 -3 0.0990
-1 0 3 0.0937
1 -2 3 0.1164
1 2 3 0.0797
-1 -1 0 0.1291
-1 -2 -3 0.0924
0 -1 -3 0.0906
1 1 0 0.0988
1 2 7 0.0871
-1 -1 -2 0.1013
2 2 2 0.0835
0 0 -2 0.1123
-2 -1 -7 0.1000
2 1 5 0.0658
0 1 -3 0.1183
-1 0 -1 0.1124
1 0 1 0.0814
2 -1 5 0.0907
-2 1 -5 0.1196
0 1 -1 0.1297
0 -1 -1 0.1000
0 1 1 0.1145
1 -1 -2 0.1109
-1 2 1 0.1378

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.172
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9965 1.0010 -1.0050 -0.0823 -0.1700 -0.0484
1.0024 1.0039 -1.9892 -0.0208 -0.0216 0.1531
1.9965 -1.0010 1.0050 0.0823 0.1700 0.0484
-1.0024 -1.0039 1.9892 0.0208 0.0216 -0.1531
1.0047 0.0074 -2.9960 -0.0925 0.0439 0.1393
-1.0047 -0.0074 2.9960 0.0925 -0.0439 -0.1393
0.9941 -2.0050 2.9942 0.1031 0.1916 -0.1046
0.9924 1.9908 3.0196 0.2204 -0.0787 0.0586
-0.9986 -0.9991 -0.0118 -0.0640 0.0174 -0.0990
-0.9924 -1.9908 -3.0196 -0.2204 0.0787 -0.0586
0.0061 -0.9917 -3.0078 -0.1564 0.0613 0.0403
0.9986 0.9991 0.0118 0.0640 -0.0174 0.0990
0.9848 1.9810 7.0215 0.3899 -0.0703 -0.0496
-0.9948 -0.9942 -2.0127 -0.1487 0.0132 -0.0449
1.9933 1.9933 2.0245 0.2127 -0.0306 0.1438
0.0038 0.0049 -2.0010 -0.0847 -0.0042 0.0541
-1.9842 -0.9823 -7.0206 -0.3952 -0.0475 0.0322
1.9880 0.9871 5.0196 0.3104 0.0433 0.0219
0.0053 1.0062 -2.9951 -0.0978 -0.0739 0.1220
-0.9971 0.0023 -1.0059 -0.0770 -0.0523 -0.0311
0.9971 -0.0023 1.0059 0.0770 0.0523 0.0311
1.9889 -1.0107 5.0069 0.2518 0.1784 -0.0598
-1.9889 1.0107 -5.0069 -0.2518 -0.1784 0.0598
0.0015 1.0014 -0.9941 -0.0130 -0.0697 0.0679
0.0023 -0.9965 -1.0068 -0.0717 0.0655 -0.0138
-0.0023 0.9965 1.0068 0.0717 -0.0655 0.0138
1.0032 -0.9939 -2.0019 -0.0795 0.1136 0.0714
-1.0017 1.9953 1.0077 0.0664 -0.1832 -0.0036

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            211041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -9.00   0.50    0.50    --    0.00 119.00  83.92   78
  2  ω    -50.00 -10.00   0.50    0.50    --    0.00 121.00-143.25   80
  3  ω    -26.00   7.00   0.50    0.50    --   12.00 100.00  36.43   66
  4  ω    -31.00  -1.00   0.50    0.50    --   12.00 110.00-112.42   60
  5  ω      2.00  30.00   0.50    0.50    --   24.00  73.00  47.25   56
  6  ω     13.00  44.00   0.50    0.50    --   32.00  63.00 103.46   62
  7  ω     17.00  44.00   0.50    0.50    --   36.00  63.00 170.02   54
  8  ω   -139.00 -47.00   0.50    0.50    --  -64.00 -53.00  44.86  184
  9  ω   -139.00 -47.00   0.50    0.50    --  -64.00 -53.00 -42.04  184
 10  ω    -51.00  -4.00   0.50    0.50    --  -80.25  45.00-180.00   94
 11  ω   -147.00-100.00   0.50    0.50    --  -80.25 -95.00  60.00   94
 12  ω   -105.00 -13.00   0.50    0.50    --  -80.25  77.00-150.00  184
 13  ω   -105.00 -13.00   0.50    0.50    --  -80.25  77.00  60.00  184
 14  ω    -35.00  -2.00   0.50    0.50    --  -80.25  30.00 -60.00   66
 15  ω    -51.00  -4.00   0.50    0.50    --  -80.25  45.00 150.00   94
 16  ω    -85.00 -13.00   0.50    0.50    --  -80.25 125.00-120.00  144
 17  ω    -35.00  -2.00   0.50    0.50    --  -80.25  30.00-150.00   66
 18  ω   -162.00 -87.00   0.50    0.50    --  -88.50 -59.00-100.30  150
 19  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00 -30.00   74
 20  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00 150.00   74
 21  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00-150.00   74
 22  ω     36.00 112.00   0.50    0.50    --  106.74-125.00-180.00  152
 23  ω     36.00 112.00   0.50    0.50    --  106.74-125.00-180.00  152
 24  ω     36.00 112.00   0.50    0.50    --  106.74-125.00   0.00  152
 25  ω     40.00 105.00   0.50    0.50    --  106.74 -95.00 -90.00  130
 26  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00  60.00   74
 27  ω     90.00 178.00   0.50    0.50    --  106.74  30.00   0.00  176
 28  ω     40.00 105.00   0.50    0.50    --  106.74 -95.00 -30.00  130
 29  ω     92.00 178.00   0.50    0.50    --  106.74  45.00 120.00  172
 30  ω     99.00 176.00   0.50    0.50    --  106.74 119.00-179.00  154
 31  ω     36.00 112.00   0.50    0.50    --  106.74-125.00-120.00  152
 32  ω     92.00 178.00   0.50    0.50    --  106.74  45.00   0.00  172
 33  ω     40.00 105.00   0.50    0.50    --  106.74 -77.00 120.00  130
 34  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00 120.00   74
 35  ω     90.00 178.00   0.50    0.50    --  106.74  30.00  90.00  176
 36  ω    101.00 174.00   0.50    0.50    --  106.74  77.00 150.00  146
 37  ω     40.00 105.00   0.50    0.50    --  106.74 -77.00 -60.00  130
 38  ω     34.00  71.00   0.50    0.50    --  106.74 -61.00 -60.00   74
 39  ω    101.00 174.00   0.50    0.50    --  106.74  77.00  30.00  146
 40  ω     92.00 178.00   0.50    0.50    --  106.74  45.00 -60.00  172
 41  ω     92.00 178.00   0.50    0.50    --  106.74  45.00   0.00  172
 42  ω     40.00 105.00   0.50    0.50    --  106.74 -95.00 120.00  130
 43  ω    101.00 174.00   0.50    0.50    --  106.74  77.00-120.00  146
 44  ω     36.00 112.00   0.50    0.50    --  106.74-125.00 -30.00  152
 45  ω     39.00 117.00   0.50    0.50    --  110.00-132.00  73.97  156
 46  ω     40.00 111.00   0.50    0.50    --  110.00-124.00  92.53  142
 47  ω     42.00 107.00   0.50    0.50    --  110.00-100.00  88.10  130
 48  ω     41.00 107.00   0.50    0.50    --  110.00-103.00-123.69  132
 49  ω      8.00  37.00   0.50    0.50    --   28.00  67.00 -86.73   58
 50  ω     17.00  44.00   0.50    0.50    --   36.00  63.00 -43.88   54
 51  ω     18.00  50.00   0.50    0.50    --   36.00  60.00  69.94   64
 52  ω     22.00  48.00   0.50    0.50    --   40.00  61.00  -5.41   52
 53  ω    -48.00 -22.00   0.50    0.50    --  -40.00 -61.00 123.76   52
 54  ω   -139.00 -47.00   0.50    0.50    --  -64.00 -54.00 171.89  184
 55  ω   -143.00 -52.00   0.50    0.50    --  -68.00 -52.00 121.54  182
 56  ω   -142.00 -51.00   0.50    0.50    --  -68.00 -56.00-110.47  182
 57  ω   -147.00 -55.00   0.50    0.50    --  -72.00 -55.00  15.94  184
 58  ω   -147.00 -67.00   0.50    0.50    --  -72.00 -54.00 -87.31  160
 59  ω   -155.00 -63.00   0.50    0.50    --  -80.00 -53.00 -62.45  184
 60  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00 -41.08  182
 61  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00-142.43  182
 62  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00 108.52  182
 63  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00  -0.10  182
 64  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00 166.20  182
 65  ω   -154.00 -63.00   0.50    0.50    --  -80.00 -56.00-120.84  182
 66  ω   -159.00 -67.00   0.50    0.50    --  -84.00 -54.00-163.20  184
 67  ω   -159.00 -67.00   0.50    0.50    --  -84.00 -55.00  21.56  184
 68  ω   -163.00 -72.00   0.50    0.50    --  -88.50 -55.00 -78.26  182
 69  ω   -163.00 -72.00   0.50    0.50    --  -88.50 -55.00  95.55  182
 70  ω   -163.00 -72.00   0.50    0.50    --  -88.50 -55.00  61.40  182
 71  ω     92.00 178.00   0.50    0.50    --  106.74  45.00  30.00  172
 72  ω     91.00 178.00   0.50    0.50    --  106.74  61.00 150.00  174
 73  ω     91.00 178.00   0.50    0.50    --  106.74  61.00 120.00  174
 74  ω     91.00 178.00   0.50    0.50    --  106.74  61.00  60.00  174
 75  ω     91.00 178.00   0.50    0.50    --  106.74  61.00 -30.00  174
 76  ω     91.00 178.00   0.50    0.50    --  106.74  61.00-150.00  174
 77  ω     91.00 178.00   0.50    0.50    --  106.74  61.00  30.00  174
 78  ω     91.00 178.00   0.50    0.50    --  106.74  61.00-120.00  174
 79  ω     92.00 178.00   0.50    0.50    --  106.74  45.00-150.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344199500
_diffrn_orient_matrix_UB_12      0.0291105500
_diffrn_orient_matrix_UB_13      0.0424856500
_diffrn_orient_matrix_UB_21      0.0502269000
_diffrn_orient_matrix_UB_22      -0.0676461000
_diffrn_orient_matrix_UB_23      0.0020308000
_diffrn_orient_matrix_UB_31      0.0583406000
_diffrn_orient_matrix_UB_32      0.0410527000
_diffrn_orient_matrix_UB_33      -0.0268244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             5221
_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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
'olex2.solve 1.5-ac6-020 (Bourhis et al., 2015)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.000025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+8.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0423
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Fe1 Fe 0.40581(2) 0.43249(2) 0.44024(2) 0.01483(5) Uani 1 1 d . . . . .
Si1 Si 0.12991(2) 0.38585(2) 0.53642(2) 0.02442(8) Uani 1 1 d . . . . .
Si2 Si 0.19935(2) 0.19377(2) 0.49331(2) 0.02200(8) Uani 1 1 d . . . . .
Si3 Si 0.31997(2) 0.30875(2) 0.57362(2) 0.02181(7) Uani 1 1 d . . . . .
O1 O 0.23459(5) 0.32017(5) 0.42456(3) 0.02327(18) Uani 1 1 d . . . . .
C1 C 0.25791(6) 0.35545(6) 0.45561(4) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.29532(6) 0.42554(6) 0.44799(4) 0.0173(2) Uani 1 1 d . . . . .
C3 C 0.31328(6) 0.45419(7) 0.40553(4) 0.0203(2) Uani 1 1 d . . . . .
H3 H 0.300299 0.433005 0.378294 0.024 Uiso 1 1 calc R U . . .
C4 C 0.35381(7) 0.51972(7) 0.41159(4) 0.0223(2) Uani 1 1 d . . . . .
H4 H 0.372445 0.550170 0.389037 0.027 Uiso 1 1 calc R U . . .
C5 C 0.36174(7) 0.53198(6) 0.45721(4) 0.0210(2) Uani 1 1 d . . . . .
H5 H 0.386722 0.571960 0.470294 0.025 Uiso 1 1 calc R U . . .
C6 C 0.32598(6) 0.47428(6) 0.47992(4) 0.0184(2) Uani 1 1 d . . . . .
H6 H 0.322907 0.468923 0.510711 0.022 Uiso 1 1 calc R U . . .
C7 C 0.46301(7) 0.36059(7) 0.40225(4) 0.0250(3) Uani 1 1 d . . . . .
H7 H 0.447642 0.341780 0.374827 0.030 Uiso 1 1 calc R U . . .
C8 C 0.50478(7) 0.42555(7) 0.40897(4) 0.0229(3) Uani 1 1 d . . . . .
H8 H 0.522305 0.457500 0.386847 0.028 Uiso 1 1 calc R U . . .
C9 C 0.51555(6) 0.43401(7) 0.45468(4) 0.0218(2) Uani 1 1 d . . . . .
H9 H 0.541440 0.472741 0.468449 0.026 Uiso 1 1 calc R U . . .
C10 C 0.48075(7) 0.37432(7) 0.47621(4) 0.0230(3) Uani 1 1 d . . . . .
H10 H 0.479387 0.366230 0.506828 0.028 Uiso 1 1 calc R U . . .
C11 C 0.44835(7) 0.32888(7) 0.44371(5) 0.0252(3) Uani 1 1 d . . . . .
H11 H 0.421653 0.285100 0.448849 0.030 Uiso 1 1 calc R U . . .
C12 C 0.15861(9) 0.47091(8) 0.56573(6) 0.0399(4) Uani 1 1 d . . . . .
H12A H 0.115234 0.500009 0.573006 0.060 Uiso 1 1 calc R U . . .
H12B H 0.191135 0.499655 0.546933 0.060 Uiso 1 1 calc R U . . .
H12C H 0.184507 0.457655 0.592602 0.060 Uiso 1 1 calc R U . . .
C13 C 0.07950(9) 0.41228(10) 0.48562(6) 0.0470(4) Uani 1 1 d . . . . .
H13A H 0.034919 0.439045 0.493483 0.070 Uiso 1 1 calc R U . . .
H13B H 0.066373 0.368107 0.469253 0.070 Uiso 1 1 calc R U . . .
H13C H 0.110804 0.443539 0.467532 0.070 Uiso 1 1 calc R U . . .
C14 C 0.06841(9) 0.33132(9) 0.57282(7) 0.0470(4) Uani 1 1 d . . . . .
H14A H 0.093759 0.320726 0.600296 0.070 Uiso 1 1 calc R U . . .
H14B H 0.055395 0.285283 0.558362 0.070 Uiso 1 1 calc R U . . .
H14C H 0.023846 0.359397 0.578884 0.070 Uiso 1 1 calc R U . . .
C15 C 0.18227(9) 0.13409(8) 0.54227(5) 0.0343(3) Uani 1 1 d . . . . .
H15A H 0.143036 0.155386 0.560008 0.051 Uiso 1 1 calc R U . . .
H15B H 0.227083 0.130719 0.559741 0.051 Uiso 1 1 calc R U . . .
H15C H 0.167795 0.085058 0.532592 0.051 Uiso 1 1 calc R U . . .
C16 C 0.27680(7) 0.15513(7) 0.46028(4) 0.0258(3) Uani 1 1 d . . . . .
H16A H 0.266909 0.103578 0.453701 0.039 Uiso 1 1 calc R U . . .
H16B H 0.322427 0.159003 0.476938 0.039 Uiso 1 1 calc R U . . .
H16C H 0.281484 0.182640 0.432963 0.039 Uiso 1 1 calc R U . . .
C17 C 0.11397(8) 0.19482(8) 0.45936(6) 0.0378(3) Uani 1 1 d . . . . .
H17A H 0.102326 0.144864 0.450005 0.057 Uiso 1 1 calc R U . . .
H17B H 0.121612 0.225782 0.433644 0.057 Uiso 1 1 calc R U . . .
H17C H 0.073340 0.214356 0.476696 0.057 Uiso 1 1 calc R U . . .
C18 C 0.26430(10) 0.28159(9) 0.62246(5) 0.0408(4) Uani 1 1 d . . . . .
H18A H 0.234572 0.238601 0.615275 0.061 Uiso 1 1 calc R U . . .
H18B H 0.232167 0.322185 0.630830 0.061 Uiso 1 1 calc R U . . .
H18C H 0.297076 0.269808 0.646785 0.061 Uiso 1 1 calc R U . . .
C19 C 0.38958(8) 0.23566(8) 0.56324(5) 0.0349(3) Uani 1 1 d . . . . .
H19A H 0.416795 0.247177 0.536544 0.052 Uiso 1 1 calc R U . . .
H19B H 0.364847 0.188415 0.559801 0.052 Uiso 1 1 calc R U . . .
H19C H 0.423567 0.233105 0.587944 0.052 Uiso 1 1 calc R U . . .
C20 C 0.36812(9) 0.39624(8) 0.58674(5) 0.0320(3) Uani 1 1 d . . . . .
H20A H 0.396447 0.390199 0.613666 0.048 Uiso 1 1 calc R U . . .
H20B H 0.332010 0.435345 0.590707 0.048 Uiso 1 1 calc R U . . .
H20C H 0.401166 0.409079 0.562735 0.048 Uiso 1 1 calc R U . . .
Ge1 Ge 0.23349(2) 0.31463(2) 0.51529(2) 0.01654(4) Uani 1 1 d . . . . .


_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
Fe1 C2 2.0365(11) . ?
Fe1 C3 2.0361(12) . ?
Fe1 C4 2.0526(12) . ?
Fe1 C5 2.0549(12) . ?
Fe1 C6 2.0465(12) . ?
Fe1 C7 2.0426(12) . ?
Fe1 C8 2.0503(12) . ?
Fe1 C9 2.0534(12) . ?
Fe1 C10 2.0539(12) . ?
Fe1 C11 2.0491(12) . ?
Si1 C12 1.8699(15) . ?
Si1 C13 1.8719(17) . ?
Si1 C14 1.8704(15) . ?
Si1 Ge1 2.3861(4) . ?
Si2 C15 1.8805(15) . ?
Si2 C16 1.8774(14) . ?
Si2 C17 1.8750(15) . ?
Si2 Ge1 2.3913(3) . ?
Si3 C18 1.8760(15) . ?
Si3 C19 1.8714(15) . ?
Si3 C20 1.8684(14) . ?
Si3 Ge1 2.3877(4) . ?
O1 C1 1.2256(15) . ?
C1 C2 1.4703(16) . ?
C1 Ge1 2.0244(12) . ?
C2 C3 1.4399(16) . ?
C2 C6 1.4366(16) . ?
C3 C4 1.4199(17) . ?
C4 C5 1.4230(18) . ?
C5 C6 1.4221(17) . ?
C7 C8 1.4259(18) . ?
C7 C11 1.4216(19) . ?
C8 C9 1.4226(18) . ?
C9 C10 1.4242(17) . ?
C10 C11 1.4252(18) . ?

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
C2 Fe1 C4 68.87(5) . . ?
C2 Fe1 C5 68.73(5) . . ?
C2 Fe1 C6 41.20(5) . . ?
C2 Fe1 C7 122.24(5) . . ?
C2 Fe1 C8 157.64(5) . . ?
C2 Fe1 C9 160.66(5) . . ?
C2 Fe1 C10 124.47(5) . . ?
C2 Fe1 C11 108.20(5) . . ?
C3 Fe1 C2 41.41(5) . . ?
C3 Fe1 C4 40.64(5) . . ?
C3 Fe1 C5 68.57(5) . . ?
C3 Fe1 C6 69.26(5) . . ?
C3 Fe1 C7 104.62(5) . . ?
C3 Fe1 C8 120.02(5) . . ?
C3 Fe1 C9 157.01(5) . . ?
C3 Fe1 C10 159.14(5) . . ?
C3 Fe1 C11 121.47(5) . . ?
C4 Fe1 C5 40.54(5) . . ?
C4 Fe1 C9 122.24(5) . . ?
C4 Fe1 C10 160.01(5) . . ?
C6 Fe1 C4 68.56(5) . . ?
C6 Fe1 C5 40.57(5) . . ?
C6 Fe1 C8 158.31(5) . . ?
C6 Fe1 C9 124.25(5) . . ?
C6 Fe1 C10 110.45(5) . . ?
C6 Fe1 C11 125.74(5) . . ?
C7 Fe1 C4 119.50(5) . . ?
C7 Fe1 C5 155.99(5) . . ?
C7 Fe1 C6 160.57(5) . . ?
C7 Fe1 C8 40.78(5) . . ?
C7 Fe1 C9 68.40(5) . . ?
C7 Fe1 C10 68.40(5) . . ?
C7 Fe1 C11 40.66(5) . . ?
C8 Fe1 C4 104.85(5) . . ?
C8 Fe1 C5 121.23(5) . . ?
C8 Fe1 C9 40.57(5) . . ?
C8 Fe1 C10 68.33(5) . . ?
C9 Fe1 C5 108.42(5) . . ?
C9 Fe1 C10 40.58(5) . . ?
C10 Fe1 C5 125.67(5) . . ?
C11 Fe1 C4 156.22(5) . . ?
C11 Fe1 C5 162.30(5) . . ?
C11 Fe1 C8 68.44(5) . . ?
C11 Fe1 C9 68.34(5) . . ?
C11 Fe1 C10 40.65(5) . . ?
C12 Si1 C13 108.83(8) . . ?
C12 Si1 C14 108.96(8) . . ?
C12 Si1 Ge1 111.17(5) . . ?
C13 Si1 Ge1 107.78(6) . . ?
C14 Si1 C13 109.73(9) . . ?
C14 Si1 Ge1 110.35(5) . . ?
C15 Si2 Ge1 110.74(5) . . ?
C16 Si2 C15 109.69(6) . . ?
C16 Si2 Ge1 107.60(4) . . ?
C17 Si2 C15 108.08(7) . . ?
C17 Si2 C16 109.38(7) . . ?
C17 Si2 Ge1 111.33(5) . . ?
C18 Si3 Ge1 104.48(5) . . ?
C19 Si3 C18 108.38(8) . . ?
C19 Si3 Ge1 110.77(5) . . ?
C20 Si3 C18 108.06(7) . . ?
C20 Si3 C19 109.09(7) . . ?
C20 Si3 Ge1 115.73(5) . . ?
O1 C1 C2 119.76(11) . . ?
O1 C1 Ge1 115.52(9) . . ?
C2 C1 Ge1 124.53(8) . . ?
C1 C2 Fe1 122.25(8) . . ?
C3 C2 Fe1 69.28(7) . . ?
C3 C2 C1 124.48(11) . . ?
C6 C2 Fe1 69.78(7) . . ?
C6 C2 C1 127.80(11) . . ?
C6 C2 C3 107.52(10) . . ?
C2 C3 Fe1 69.31(7) . . ?
C4 C3 Fe1 70.30(7) . . ?
C4 C3 C2 107.90(11) . . ?
C3 C4 Fe1 69.06(7) . . ?
C3 C4 C5 108.30(11) . . ?
C5 C4 Fe1 69.82(7) . . ?
C4 C5 Fe1 69.64(7) . . ?
C6 C5 Fe1 69.40(7) . . ?
C6 C5 C4 108.49(11) . . ?
C2 C6 Fe1 69.02(6) . . ?
C5 C6 Fe1 70.03(7) . . ?
C5 C6 C2 107.78(10) . . ?
C8 C7 Fe1 69.90(7) . . ?
C11 C7 Fe1 69.91(7) . . ?
C11 C7 C8 108.12(11) . . ?
C7 C8 Fe1 69.32(7) . . ?
C9 C8 Fe1 69.83(7) . . ?
C9 C8 C7 107.85(11) . . ?
C8 C9 Fe1 69.60(7) . . ?
C8 C9 C10 108.12(11) . . ?
C10 C9 Fe1 69.73(7) . . ?
C9 C10 Fe1 69.69(7) . . ?
C9 C10 C11 107.93(11) . . ?
C11 C10 Fe1 69.49(7) . . ?
C7 C11 Fe1 69.43(7) . . ?
C7 C11 C10 107.97(11) . . ?
C10 C11 Fe1 69.86(7) . . ?
Si1 Ge1 Si2 111.906(13) . . ?
Si1 Ge1 Si3 110.261(14) . . ?
Si3 Ge1 Si2 109.988(13) . . ?
C1 Ge1 Si1 102.65(3) . . ?
C1 Ge1 Si2 98.24(3) . . ?
C1 Ge1 Si3 123.14(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.697
