# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_tara01
_database_code_depnum_ccdc_archive 'CCDC 1527941'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H44 Fe Ge O Si3'
_chemical_formula_weight         525.27

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'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.4411(6)
_cell_length_b                   13.8940(9)
_cell_length_c                   16.9772(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2698.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    64144
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      27.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.794
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.695998
_exptl_absorpt_correction_T_max  0.831153
_exptl_absorpt_process_details   'NUMBAS(Higashi, 1999'
_exptl_absorpt_special_details   'rotating-anode X-ray tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            35610
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6169
_reflns_number_gt                5716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+3.6620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2219 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6169
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_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
H1 H 1.119(6) 0.598(5) 0.103(4) 0.041(19) Uiso 1 1 d . . . . .
H2 H 0.897(7) 0.459(6) 0.167(5) 0.06(2) Uiso 1 1 d . . . . .
Fe1 Fe 1.16711(6) 0.51804(6) 0.13685(4) 0.02177(17) Uani 1 1 d . . . . .
Ge1 Ge 0.98702(4) 0.48284(4) 0.10346(3) 0.02183(14) Uani 1 1 d . . . . .
Si1 Si 0.78268(14) 0.60439(11) 0.03164(9) 0.0231(3) Uani 1 1 d . . . . .
Si2 Si 0.79368(13) 0.37669(11) 0.01737(9) 0.0224(3) Uani 1 1 d . . . . .
Si3 Si 0.96529(12) 0.50720(11) -0.08377(8) 0.0221(3) Uani 1 1 d . . . . .
O1 O 1.2951(4) 0.4841(5) -0.0072(2) 0.0494(13) Uani 1 1 d . . . . .
C1 C 1.2393(5) 0.4973(5) 0.0481(3) 0.0316(13) Uani 1 1 d . . . . .
C2 C 0.8797(4) 0.4941(4) 0.0114(3) 0.0189(10) Uani 1 1 d . . . . .
C3 C 1.2243(5) 0.6046(4) 0.2298(3) 0.0225(11) Uani 1 1 d . . . . .
C4 C 1.3195(5) 0.5497(4) 0.1991(3) 0.0211(11) Uani 1 1 d . . . . .
C5 C 1.2895(5) 0.4486(4) 0.2087(3) 0.0230(11) Uani 1 1 d . . . . .
C6 C 1.1787(5) 0.4429(4) 0.2449(3) 0.0254(12) Uani 1 1 d . . . . .
C7 C 1.1381(5) 0.5398(4) 0.2579(3) 0.0239(12) Uani 1 1 d . . . . .
C8 C 1.2207(6) 0.7132(4) 0.2351(4) 0.0364(14) Uani 1 1 d . . . . .
H3 H 1.139331 0.735124 0.232992 0.055 Uiso 1 1 calc R U . . .
H4 H 1.264297 0.740958 0.190914 0.055 Uiso 1 1 calc R U . . .
H5 H 1.256136 0.733965 0.284843 0.055 Uiso 1 1 calc R U . . .
C9 C 1.4326(5) 0.5886(5) 0.1680(4) 0.0317(13) Uani 1 1 d . . . . .
H6 H 1.418288 0.650038 0.141286 0.048 Uiso 1 1 calc R U . . .
H7 H 1.466309 0.542658 0.130528 0.048 Uiso 1 1 calc R U . . .
H8 H 1.487139 0.598606 0.211720 0.048 Uiso 1 1 calc R U . . .
C10 C 1.3687(6) 0.3657(4) 0.1886(4) 0.0356(14) Uani 1 1 d . . . . .
H9 H 1.420313 0.352214 0.233327 0.053 Uiso 1 1 calc R U . . .
H10 H 1.415885 0.382300 0.142385 0.053 Uiso 1 1 calc R U . . .
H11 H 1.321456 0.308599 0.176995 0.053 Uiso 1 1 calc R U . . .
C11 C 1.1181(6) 0.3526(5) 0.2718(4) 0.0369(15) Uani 1 1 d . . . . .
H12 H 1.140382 0.298984 0.237406 0.055 Uiso 1 1 calc R U . . .
H13 H 1.033301 0.361903 0.269448 0.055 Uiso 1 1 calc R U . . .
H14 H 1.141264 0.337992 0.326097 0.055 Uiso 1 1 calc R U . . .
C12 C 1.0289(5) 0.5673(5) 0.3027(3) 0.0332(13) Uani 1 1 d . . . . .
H15 H 1.045532 0.567155 0.359377 0.050 Uiso 1 1 calc R U . . .
H16 H 0.966810 0.520741 0.291344 0.050 Uiso 1 1 calc R U . . .
H17 H 1.003660 0.631701 0.286583 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7481(5) 0.6199(4) 0.1387(3) 0.0311(13) Uani 1 1 d . . . . .
H18 H 0.686907 0.668657 0.144787 0.047 Uiso 1 1 calc R U . . .
H19 H 0.818533 0.640498 0.166835 0.047 Uiso 1 1 calc R U . . .
H20 H 0.720721 0.558535 0.160412 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8553(6) 0.7207(4) 0.0035(4) 0.0362(15) Uani 1 1 d . . . . .
H21 H 0.856757 0.726683 -0.053994 0.054 Uiso 1 1 calc R U . . .
H22 H 0.935536 0.721393 0.023778 0.054 Uiso 1 1 calc R U . . .
H23 H 0.811601 0.774718 0.026095 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6417(5) 0.5995(5) -0.0249(4) 0.0353(14) Uani 1 1 d . . . . .
H24 H 0.592906 0.654779 -0.010514 0.053 Uiso 1 1 calc R U . . .
H25 H 0.600282 0.539778 -0.012268 0.053 Uiso 1 1 calc R U . . .
H26 H 0.658349 0.601561 -0.081533 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6735(5) 0.3787(4) 0.0929(4) 0.0318(13) Uani 1 1 d . . . . .
H27 H 0.617823 0.429945 0.079996 0.048 Uiso 1 1 calc R U . . .
H28 H 0.706978 0.390663 0.145129 0.048 Uiso 1 1 calc R U . . .
H29 H 0.632984 0.316546 0.092977 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8910(6) 0.2729(4) 0.0448(4) 0.0338(14) Uani 1 1 d . . . . .
H30 H 0.845137 0.213309 0.045520 0.051 Uiso 1 1 calc R U . . .
H31 H 0.924560 0.284140 0.097101 0.051 Uiso 1 1 calc R U . . .
H32 H 0.954117 0.267030 0.006036 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7192(6) 0.3434(5) -0.0775(4) 0.0354(14) Uani 1 1 d . . . . .
H33 H 0.777692 0.337431 -0.119416 0.053 Uiso 1 1 calc R U . . .
H34 H 0.662708 0.393537 -0.091618 0.053 Uiso 1 1 calc R U . . .
H35 H 0.678426 0.281895 -0.070993 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0751(5) 0.6086(4) -0.0843(4) 0.0316(13) Uani 1 1 d . . . . .
H36 H 1.144310 0.589117 -0.114261 0.047 Uiso 1 1 calc R U . . .
H37 H 1.097835 0.623826 -0.030012 0.047 Uiso 1 1 calc R U . . .
H38 H 1.040090 0.665643 -0.108753 0.047 Uiso 1 1 calc R U . . .
C20 C 1.0477(5) 0.3932(4) -0.1048(4) 0.0310(12) Uani 1 1 d . . . . .
H39 H 0.992477 0.342301 -0.119309 0.047 Uiso 1 1 calc R U . . .
H40 H 1.091221 0.373748 -0.057705 0.047 Uiso 1 1 calc R U . . .
H41 H 1.102347 0.404148 -0.148317 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8663(5) 0.5329(5) -0.1696(3) 0.0328(13) Uani 1 1 d . . . . .
H42 H 0.912018 0.532699 -0.218449 0.049 Uiso 1 1 calc R U . . .
H43 H 0.829629 0.596037 -0.162627 0.049 Uiso 1 1 calc R U . . .
H44 H 0.805574 0.483229 -0.172613 0.049 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 C1 1.742(5) . ?
Fe1 C4 2.086(5) . ?
Fe1 C3 2.090(5) . ?
Fe1 C5 2.093(5) . ?
Fe1 C7 2.104(5) . ?
Fe1 C6 2.115(5) . ?
Fe1 Ge1 2.1923(8) . ?
Fe1 H1 1.36(7) . ?
Ge1 C2 1.994(4) . ?
Ge1 H2 1.54(8) . ?
Si1 C13 1.872(6) . ?
Si1 C15 1.879(6) . ?
Si1 C14 1.879(6) . ?
Si1 C2 1.923(5) . ?
Si2 C18 1.880(6) . ?
Si2 C16 1.881(6) . ?
Si2 C17 1.881(6) . ?
Si2 C2 1.907(5) . ?
Si3 C20 1.877(6) . ?
Si3 C21 1.880(6) . ?
Si3 C19 1.888(6) . ?
Si3 C2 1.898(5) . ?
O1 C1 1.150(7) . ?
C3 C7 1.418(8) . ?
C3 C4 1.429(8) . ?
C3 C8 1.512(8) . ?
C4 C5 1.454(8) . ?
C4 C9 1.499(8) . ?
C5 C6 1.411(8) . ?
C5 C10 1.505(8) . ?
C6 C7 1.441(8) . ?
C6 C11 1.505(8) . ?
C7 C12 1.512(8) . ?
C8 H3 0.9800 . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
C10 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C14 H21 0.9800 . ?
C14 H22 0.9800 . ?
C14 H23 0.9800 . ?
C15 H24 0.9800 . ?
C15 H25 0.9800 . ?
C15 H26 0.9800 . ?
C16 H27 0.9800 . ?
C16 H28 0.9800 . ?
C16 H29 0.9800 . ?
C17 H30 0.9800 . ?
C17 H31 0.9800 . ?
C17 H32 0.9800 . ?
C18 H33 0.9800 . ?
C18 H34 0.9800 . ?
C18 H35 0.9800 . ?
C19 H36 0.9800 . ?
C19 H37 0.9800 . ?
C19 H38 0.9800 . ?
C20 H39 0.9800 . ?
C20 H40 0.9800 . ?
C20 H41 0.9800 . ?
C21 H42 0.9800 . ?
C21 H43 0.9800 . ?
C21 H44 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
C1 Fe1 C4 94.4(2) . . ?
C1 Fe1 C3 126.9(2) . . ?
C4 Fe1 C3 40.0(2) . . ?
C1 Fe1 C5 96.4(2) . . ?
C4 Fe1 C5 40.7(2) . . ?
C3 Fe1 C5 67.4(2) . . ?
C1 Fe1 C7 160.6(2) . . ?
C4 Fe1 C7 66.8(2) . . ?
C3 Fe1 C7 39.5(2) . . ?
C5 Fe1 C7 66.6(2) . . ?
C1 Fe1 C6 129.7(3) . . ?
C4 Fe1 C6 67.1(2) . . ?
C3 Fe1 C6 67.0(2) . . ?
C5 Fe1 C6 39.2(2) . . ?
C7 Fe1 C6 39.9(2) . . ?
C1 Fe1 Ge1 100.67(18) . . ?
C4 Fe1 Ge1 164.51(15) . . ?
C3 Fe1 Ge1 128.16(16) . . ?
C5 Fe1 Ge1 132.59(16) . . ?
C7 Fe1 Ge1 97.85(15) . . ?
C6 Fe1 Ge1 99.98(16) . . ?
C1 Fe1 H1 88(3) . . ?
C4 Fe1 H1 112(3) . . ?
C3 Fe1 H1 88(3) . . ?
C5 Fe1 H1 153(3) . . ?
C7 Fe1 H1 103(3) . . ?
C6 Fe1 H1 142(3) . . ?
Ge1 Fe1 H1 72(3) . . ?
C2 Ge1 Fe1 139.83(14) . . ?
C2 Ge1 H2 99(3) . . ?
Fe1 Ge1 H2 120(3) . . ?
C13 Si1 C15 108.6(3) . . ?
C13 Si1 C14 104.0(3) . . ?
C15 Si1 C14 106.3(3) . . ?
C13 Si1 C2 112.8(2) . . ?
C15 Si1 C2 112.0(2) . . ?
C14 Si1 C2 112.6(3) . . ?
C18 Si2 C16 104.9(3) . . ?
C18 Si2 C17 107.0(3) . . ?
C16 Si2 C17 106.0(3) . . ?
C18 Si2 C2 113.5(3) . . ?
C16 Si2 C2 113.6(2) . . ?
C17 Si2 C2 111.3(3) . . ?
C20 Si3 C21 108.4(3) . . ?
C20 Si3 C19 107.1(3) . . ?
C21 Si3 C19 104.8(3) . . ?
C20 Si3 C2 109.9(2) . . ?
C21 Si3 C2 111.5(2) . . ?
C19 Si3 C2 114.8(3) . . ?
O1 C1 Fe1 174.6(5) . . ?
Si3 C2 Si2 113.2(2) . . ?
Si3 C2 Si1 111.9(3) . . ?
Si2 C2 Si1 112.0(2) . . ?
Si3 C2 Ge1 110.9(2) . . ?
Si2 C2 Ge1 102.1(2) . . ?
Si1 C2 Ge1 106.1(2) . . ?
C7 C3 C4 108.2(5) . . ?
C7 C3 C8 126.5(5) . . ?
C4 C3 C8 125.1(5) . . ?
C7 C3 Fe1 70.8(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C8 C3 Fe1 127.7(4) . . ?
C3 C4 C5 107.2(5) . . ?
C3 C4 C9 126.4(5) . . ?
C5 C4 C9 126.3(5) . . ?
C3 C4 Fe1 70.1(3) . . ?
C5 C4 Fe1 69.9(3) . . ?
C9 C4 Fe1 128.2(4) . . ?
C6 C5 C4 108.3(5) . . ?
C6 C5 C10 126.7(5) . . ?
C4 C5 C10 124.8(5) . . ?
C6 C5 Fe1 71.3(3) . . ?
C4 C5 Fe1 69.4(3) . . ?
C10 C5 Fe1 128.6(4) . . ?
C5 C6 C7 107.7(5) . . ?
C5 C6 C11 126.3(6) . . ?
C7 C6 C11 125.8(5) . . ?
C5 C6 Fe1 69.6(3) . . ?
C7 C6 Fe1 69.6(3) . . ?
C11 C6 Fe1 130.2(4) . . ?
C3 C7 C6 108.5(5) . . ?
C3 C7 C12 125.7(5) . . ?
C6 C7 C12 125.4(5) . . ?
C3 C7 Fe1 69.7(3) . . ?
C6 C7 Fe1 70.4(3) . . ?
C12 C7 Fe1 131.2(4) . . ?
C3 C8 H3 109.5 . . ?
C3 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
C3 C8 H5 109.5 . . ?
H3 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C4 C9 H6 109.5 . . ?
C4 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C4 C9 H8 109.5 . . ?
H6 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C5 C10 H9 109.5 . . ?
C5 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C5 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
C6 C11 H12 109.5 . . ?
C6 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C6 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C7 C12 H17 109.5 . . ?
H15 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
Si1 C13 H18 109.5 . . ?
Si1 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
Si1 C13 H20 109.5 . . ?
H18 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
Si1 C14 H21 109.5 . . ?
Si1 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
Si1 C14 H23 109.5 . . ?
H21 C14 H23 109.5 . . ?
H22 C14 H23 109.5 . . ?
Si1 C15 H24 109.5 . . ?
Si1 C15 H25 109.5 . . ?
H24 C15 H25 109.5 . . ?
Si1 C15 H26 109.5 . . ?
H24 C15 H26 109.5 . . ?
H25 C15 H26 109.5 . . ?
Si2 C16 H27 109.5 . . ?
Si2 C16 H28 109.5 . . ?
H27 C16 H28 109.5 . . ?
Si2 C16 H29 109.5 . . ?
H27 C16 H29 109.5 . . ?
H28 C16 H29 109.5 . . ?
Si2 C17 H30 109.5 . . ?
Si2 C17 H31 109.5 . . ?
H30 C17 H31 109.5 . . ?
Si2 C17 H32 109.5 . . ?
H30 C17 H32 109.5 . . ?
H31 C17 H32 109.5 . . ?
Si2 C18 H33 109.5 . . ?
Si2 C18 H34 109.5 . . ?
H33 C18 H34 109.5 . . ?
Si2 C18 H35 109.5 . . ?
H33 C18 H35 109.5 . . ?
H34 C18 H35 109.5 . . ?
Si3 C19 H36 109.5 . . ?
Si3 C19 H37 109.5 . . ?
H36 C19 H37 109.5 . . ?
Si3 C19 H38 109.5 . . ?
H36 C19 H38 109.5 . . ?
H37 C19 H38 109.5 . . ?
Si3 C20 H39 109.5 . . ?
Si3 C20 H40 109.5 . . ?
H39 C20 H40 109.5 . . ?
Si3 C20 H41 109.5 . . ?
H39 C20 H41 109.5 . . ?
H40 C20 H41 109.5 . . ?
Si3 C21 H42 109.5 . . ?
Si3 C21 H43 109.5 . . ?
H42 C21 H43 109.5 . . ?
Si3 C21 H44 109.5 . . ?
H42 C21 H44 109.5 . . ?
H43 C21 H44 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
C20 Si3 C2 Si2 -47.3(3) . . . . ?
C21 Si3 C2 Si2 72.9(3) . . . . ?
C19 Si3 C2 Si2 -168.1(3) . . . . ?
C20 Si3 C2 Si1 -175.0(3) . . . . ?
C21 Si3 C2 Si1 -54.8(3) . . . . ?
C19 Si3 C2 Si1 64.2(3) . . . . ?
C20 Si3 C2 Ge1 66.7(3) . . . . ?
C21 Si3 C2 Ge1 -173.1(3) . . . . ?
C19 Si3 C2 Ge1 -54.1(3) . . . . ?
C7 C3 C4 C5 0.2(6) . . . . ?
C8 C3 C4 C5 177.1(5) . . . . ?
Fe1 C3 C4 C5 -60.4(4) . . . . ?
C7 C3 C4 C9 -175.9(5) . . . . ?
C8 C3 C4 C9 0.9(9) . . . . ?
Fe1 C3 C4 C9 123.4(6) . . . . ?
C7 C3 C4 Fe1 60.6(4) . . . . ?
C8 C3 C4 Fe1 -122.5(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C9 C4 C5 C6 175.8(5) . . . . ?
Fe1 C4 C5 C6 -60.9(4) . . . . ?
C3 C4 C5 C10 -176.1(5) . . . . ?
C9 C4 C5 C10 0.1(9) . . . . ?
Fe1 C4 C5 C10 123.3(6) . . . . ?
C3 C4 C5 Fe1 60.5(4) . . . . ?
C9 C4 C5 Fe1 -123.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C10 C5 C6 C7 176.0(5) . . . . ?
Fe1 C5 C6 C7 -59.4(4) . . . . ?
C4 C5 C6 C11 -174.7(5) . . . . ?
C10 C5 C6 C11 1.0(9) . . . . ?
Fe1 C5 C6 C11 125.6(6) . . . . ?
C4 C5 C6 Fe1 59.7(4) . . . . ?
C10 C5 C6 Fe1 -124.6(6) . . . . ?
C4 C3 C7 C6 -0.1(6) . . . . ?
C8 C3 C7 C6 -176.9(5) . . . . ?
Fe1 C3 C7 C6 60.0(4) . . . . ?
C4 C3 C7 C12 173.2(5) . . . . ?
C8 C3 C7 C12 -3.6(9) . . . . ?
Fe1 C3 C7 C12 -126.8(6) . . . . ?
C4 C3 C7 Fe1 -60.0(4) . . . . ?
C8 C3 C7 Fe1 123.1(6) . . . . ?
C5 C6 C7 C3 -0.2(6) . . . . ?
C11 C6 C7 C3 174.9(5) . . . . ?
Fe1 C6 C7 C3 -59.5(4) . . . . ?
C5 C6 C7 C12 -173.4(5) . . . . ?
C11 C6 C7 C12 1.7(9) . . . . ?
Fe1 C6 C7 C12 127.2(6) . . . . ?
C5 C6 C7 Fe1 59.4(4) . . . . ?
C11 C6 C7 Fe1 -125.6(6) . . . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_tara6b
_database_code_depnum_ccdc_archive 'CCDC 1527946'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H55 Fe Ge N O2 Si3'
_chemical_formula_weight         686.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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. The initial checkcif.report recommended to remove reflections seriously effected by the beamstop from the final refinement( Alert-B level).  According to this comment, those reflections (Error/esd > 10) were removed: (h,k,l) = (2,0,0), (1,1,0), (0,2,0). Although there is a still Alert B concerning to Flack x parameter, we don't discuss on the absolute structure for this complex.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.4196(8)
_cell_length_b                   23.5939(8)
_cell_length_c                   9.1101(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3529.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    73675
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            brawn
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.391
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8010
_exptl_absorpt_correction_T_max  0.8686
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            46667
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.432
_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 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             7744
_reflns_number_gt                6990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.917
_reflns_Friedel_fraction_full    0.934

_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+3.0989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7744
_refine_ls_number_parameters     373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_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 0.33387(3) 0.31404(2) 0.19295(9) 0.01739(14) Uani 1 1 d . . . . .
Ge1 Ge 0.33935(3) 0.41347(2) 0.20130(6) 0.01888(11) Uani 1 1 d . . . . .
Si1 Si 0.22205(10) 0.50122(6) 0.35006(18) 0.0300(3) Uani 1 1 d . . . . .
Si2 Si 0.18508(9) 0.46762(6) 0.02507(18) 0.0267(3) Uani 1 1 d . . . . .
Si3 Si 0.33886(9) 0.54102(6) 0.09690(16) 0.0231(3) Uani 1 1 d . . . . .
O1 O 0.4041(2) 0.42262(13) 0.0280(4) 0.0246(8) Uani 1 1 d . . . . .
O2 O 0.1677(2) 0.30668(16) 0.0960(5) 0.0324(9) Uani 1 1 d . . . . .
N1 N 0.3956(2) 0.32580(16) -0.0008(5) 0.0183(8) Uani 1 1 d . . . . .
C1 C 0.4168(3) 0.3760(2) -0.0424(6) 0.0235(10) Uani 1 1 d . . . . .
H1 H 0.444410 0.378893 -0.133696 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2682(3) 0.48205(19) 0.1650(5) 0.0194(10) Uani 1 1 d . . . . .
C3 C 0.2353(3) 0.31259(19) 0.1254(5) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.4273(3) 0.28231(19) -0.0991(5) 0.0190(9) Uani 1 1 d . . . . .
C5 C 0.5108(3) 0.27694(19) -0.1172(6) 0.0238(10) Uani 1 1 d . . . . .
C6 C 0.5408(3) 0.2356(2) -0.2126(6) 0.0284(11) Uani 1 1 d . . . . .
H2 H 0.597979 0.231652 -0.223947 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4895(3) 0.2003(2) -0.2914(8) 0.0333(11) Uani 1 1 d . . . . .
C8 C 0.4059(3) 0.2070(2) -0.2717(6) 0.0284(12) Uani 1 1 d . . . . .
H3 H 0.369715 0.183565 -0.325918 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3734(3) 0.24689(19) -0.1757(6) 0.0210(9) Uani 1 1 d . . . . .
C10 C 0.5719(3) 0.3137(2) -0.0378(7) 0.0299(12) Uani 1 1 d . . . . .
H4 H 0.587371 0.345661 -0.100661 0.045 Uiso 1 1 calc R U . . .
H5 H 0.620423 0.291264 -0.014275 0.045 Uiso 1 1 calc R U . . .
H6 H 0.547640 0.328102 0.053165 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5221(4) 0.1552(3) -0.3935(9) 0.0502(18) Uani 1 1 d . . . . .
H7 H 0.520055 0.169011 -0.494892 0.075 Uiso 1 1 calc R U . . .
H8 H 0.488810 0.120873 -0.384690 0.075 Uiso 1 1 calc R U . . .
H9 H 0.578579 0.146412 -0.367193 0.075 Uiso 1 1 calc R U . . .
H10 H 0.394(4) 0.435(3) 0.319(7) 0.034(17) Uiso 1 1 d . . . . .
C12 C 0.2829(3) 0.2518(2) -0.1636(6) 0.0271(10) Uani 1 1 d . . . . .
H11 H 0.257173 0.227989 -0.238490 0.041 Uiso 1 1 calc R U . . .
H12 H 0.266766 0.291382 -0.178454 0.041 Uiso 1 1 calc R U . . .
H13 H 0.265554 0.239299 -0.065943 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4050(3) 0.2409(2) 0.2578(6) 0.0251(11) Uani 1 1 d . . . . .
C14 C 0.3209(3) 0.2313(2) 0.2815(6) 0.0239(10) Uani 1 1 d . . . . .
C15 C 0.2922(3) 0.2733(2) 0.3833(6) 0.0234(10) Uani 1 1 d . . . . .
C16 C 0.3591(3) 0.3088(2) 0.4213(6) 0.0254(11) Uani 1 1 d . . . . .
C17 C 0.4282(3) 0.2898(2) 0.3423(6) 0.0290(11) Uani 1 1 d . . . . .
C18 C 0.4604(4) 0.2018(2) 0.1750(8) 0.0438(16) Uani 1 1 d . . . . .
H14 H 0.474907 0.169563 0.237475 0.066 Uiso 1 1 calc R U . . .
H15 H 0.509968 0.222290 0.146823 0.066 Uiso 1 1 calc R U . . .
H16 H 0.432661 0.188136 0.086654 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2724(4) 0.1822(2) 0.2254(7) 0.0366(14) Uani 1 1 d . . . . .
H17 H 0.276754 0.150506 0.294569 0.055 Uiso 1 1 calc R U . . .
H18 H 0.293614 0.170531 0.129507 0.055 Uiso 1 1 calc R U . . .
H19 H 0.215220 0.193352 0.215539 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2093(4) 0.2744(3) 0.4497(7) 0.0354(13) Uani 1 1 d . . . . .
H20 H 0.168219 0.272013 0.371832 0.053 Uiso 1 1 calc R U . . .
H21 H 0.201957 0.309871 0.504300 0.053 Uiso 1 1 calc R U . . .
H22 H 0.203053 0.242214 0.516610 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3626(4) 0.3514(2) 0.5433(7) 0.0390(15) Uani 1 1 d . . . . .
H23 H 0.307256 0.363934 0.567262 0.058 Uiso 1 1 calc R U . . .
H24 H 0.395223 0.383988 0.512275 0.058 Uiso 1 1 calc R U . . .
H25 H 0.387444 0.333966 0.630085 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5123(4) 0.3119(3) 0.3650(8) 0.0474(17) Uani 1 1 d . . . . .
H26 H 0.512260 0.353174 0.353405 0.071 Uiso 1 1 calc R U . . .
H27 H 0.548976 0.294923 0.292416 0.071 Uiso 1 1 calc R U . . .
H28 H 0.530835 0.302090 0.464012 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2978(5) 0.5296(3) 0.4828(7) 0.0467(16) Uani 1 1 d . . . . .
H29 H 0.271042 0.536713 0.577266 0.070 Uiso 1 1 calc R U . . .
H30 H 0.320473 0.565126 0.444955 0.070 Uiso 1 1 calc R U . . .
H31 H 0.341665 0.501959 0.496303 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1771(4) 0.4368(3) 0.4394(8) 0.0430(16) Uani 1 1 d . . . . .
H32 H 0.208176 0.403163 0.410236 0.065 Uiso 1 1 calc R U . . .
H33 H 0.120288 0.432474 0.408371 0.065 Uiso 1 1 calc R U . . .
H34 H 0.179335 0.441053 0.546351 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1372(5) 0.5545(3) 0.3425(9) 0.0522(18) Uani 1 1 d . . . . .
H35 H 0.114614 0.559861 0.441105 0.078 Uiso 1 1 calc R U . . .
H36 H 0.094399 0.540797 0.276504 0.078 Uiso 1 1 calc R U . . .
H37 H 0.158339 0.590710 0.305959 0.078 Uiso 1 1 calc R U . . .
C26 C 0.3601(4) 0.5397(2) -0.1052(7) 0.0345(13) Uani 1 1 d . . . . .
H38 H 0.308523 0.538967 -0.159295 0.052 Uiso 1 1 calc R U . . .
H39 H 0.391893 0.505790 -0.129358 0.052 Uiso 1 1 calc R U . . .
H40 H 0.391011 0.573603 -0.132670 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4419(3) 0.5421(2) 0.1851(8) 0.0342(12) Uani 1 1 d . . . . .
H41 H 0.470185 0.577183 0.158274 0.051 Uiso 1 1 calc R U . . .
H42 H 0.473545 0.509450 0.151177 0.051 Uiso 1 1 calc R U . . .
H43 H 0.435743 0.540304 0.292000 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2956(4) 0.6133(2) 0.1338(7) 0.0364(13) Uani 1 1 d . . . . .
H44 H 0.332659 0.642266 0.095058 0.055 Uiso 1 1 calc R U . . .
H45 H 0.289128 0.618645 0.239835 0.055 Uiso 1 1 calc R U . . .
H46 H 0.242450 0.616842 0.085697 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2217(4) 0.4220(2) -0.1297(6) 0.0341(13) Uani 1 1 d . . . . .
H47 H 0.248239 0.388104 -0.089908 0.051 Uiso 1 1 calc R U . . .
H48 H 0.260818 0.443316 -0.189396 0.051 Uiso 1 1 calc R U . . .
H49 H 0.175344 0.410726 -0.190729 0.051 Uiso 1 1 calc R U . . .
C30 C 0.0924(4) 0.4321(3) 0.1019(9) 0.0435(15) Uani 1 1 d . . . . .
H50 H 0.056669 0.420233 0.021311 0.065 Uiso 1 1 calc R U . . .
H51 H 0.063110 0.458615 0.165682 0.065 Uiso 1 1 calc R U . . .
H52 H 0.108786 0.398753 0.158935 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1436(4) 0.5340(3) -0.0625(9) 0.0487(17) Uani 1 1 d . . . . .
H53 H 0.186729 0.552562 -0.119383 0.073 Uiso 1 1 calc R U . . .
H54 H 0.124219 0.559898 0.014049 0.073 Uiso 1 1 calc R U . . .
H55 H 0.098334 0.524175 -0.127803 0.073 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 1.732(5) . ?
Fe1 N1 2.054(4) . ?
Fe1 C15 2.098(5) . ?
Fe1 C14 2.122(5) . ?
Fe1 C16 2.125(5) . ?
Fe1 C17 2.140(5) . ?
Fe1 C13 2.165(5) . ?
Fe1 Ge1 2.3489(7) . ?
Ge1 O1 1.916(4) . ?
Ge1 C2 2.023(5) . ?
Ge1 H10 1.48(6) . ?
Si1 C23 1.859(7) . ?
Si1 C24 1.876(6) . ?
Si1 C25 1.878(6) . ?
Si1 C2 1.903(5) . ?
Si2 C29 1.873(6) . ?
Si2 C30 1.874(6) . ?
Si2 C31 1.886(6) . ?
Si2 C2 1.898(5) . ?
Si3 C27 1.872(6) . ?
Si3 C26 1.874(6) . ?
Si3 C28 1.879(5) . ?
Si3 C2 1.915(5) . ?
O1 C1 1.290(6) . ?
O2 C3 1.151(6) . ?
N1 C1 1.291(6) . ?
N1 C4 1.458(6) . ?
C1 H1 0.9500 . ?
C4 C5 1.388(7) . ?
C4 C9 1.403(7) . ?
C5 C6 1.395(7) . ?
C5 C10 1.511(7) . ?
C6 C7 1.385(8) . ?
C6 H2 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C11 1.512(8) . ?
C8 C9 1.390(7) . ?
C8 H3 0.9500 . ?
C9 C12 1.494(7) . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C11 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C13 C14 1.415(7) . ?
C13 C17 1.438(8) . ?
C13 C18 1.499(8) . ?
C14 C15 1.437(7) . ?
C14 C19 1.496(7) . ?
C15 C16 1.424(7) . ?
C15 C20 1.490(7) . ?
C16 C17 1.416(8) . ?
C16 C21 1.500(8) . ?
C17 C22 1.489(8) . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C18 H16 0.9800 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C24 H34 0.9800 . ?
C25 H35 0.9800 . ?
C25 H36 0.9800 . ?
C25 H37 0.9800 . ?
C26 H38 0.9800 . ?
C26 H39 0.9800 . ?
C26 H40 0.9800 . ?
C27 H41 0.9800 . ?
C27 H42 0.9800 . ?
C27 H43 0.9800 . ?
C28 H44 0.9800 . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?
C29 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C30 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C31 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 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 N1 99.1(2) . . ?
C3 Fe1 C15 88.8(2) . . ?
N1 Fe1 C15 158.97(17) . . ?
C3 Fe1 C14 91.3(2) . . ?
N1 Fe1 C14 120.02(18) . . ?
C15 Fe1 C14 39.8(2) . . ?
C3 Fe1 C16 121.9(2) . . ?
N1 Fe1 C16 138.9(2) . . ?
C15 Fe1 C16 39.42(19) . . ?
C14 Fe1 C16 66.0(2) . . ?
C3 Fe1 C17 153.8(2) . . ?
N1 Fe1 C17 103.04(19) . . ?
C15 Fe1 C17 65.7(2) . . ?
C14 Fe1 C17 65.5(2) . . ?
C16 Fe1 C17 38.8(2) . . ?
C3 Fe1 C13 125.8(2) . . ?
N1 Fe1 C13 94.37(18) . . ?
C15 Fe1 C13 65.50(19) . . ?
C14 Fe1 C13 38.52(19) . . ?
C16 Fe1 C13 65.2(2) . . ?
C17 Fe1 C13 39.0(2) . . ?
C3 Fe1 Ge1 93.85(15) . . ?
N1 Fe1 Ge1 82.76(11) . . ?
C15 Fe1 Ge1 116.32(14) . . ?
C14 Fe1 Ge1 155.49(15) . . ?
C16 Fe1 Ge1 91.11(14) . . ?
C17 Fe1 Ge1 102.65(15) . . ?
C13 Fe1 Ge1 140.03(14) . . ?
O1 Ge1 C2 95.50(16) . . ?
O1 Ge1 Fe1 96.15(10) . . ?
C2 Ge1 Fe1 140.47(13) . . ?
O1 Ge1 H10 103(2) . . ?
C2 Ge1 H10 101(2) . . ?
Fe1 Ge1 H10 113(2) . . ?
C23 Si1 C24 105.8(3) . . ?
C23 Si1 C25 106.2(4) . . ?
C24 Si1 C25 105.5(3) . . ?
C23 Si1 C2 113.3(3) . . ?
C24 Si1 C2 110.4(3) . . ?
C25 Si1 C2 115.0(3) . . ?
C29 Si2 C30 106.6(3) . . ?
C29 Si2 C31 106.0(3) . . ?
C30 Si2 C31 103.7(3) . . ?
C29 Si2 C2 112.2(2) . . ?
C30 Si2 C2 114.4(3) . . ?
C31 Si2 C2 113.3(3) . . ?
C27 Si3 C26 104.7(3) . . ?
C27 Si3 C28 104.6(3) . . ?
C26 Si3 C28 105.2(3) . . ?
C27 Si3 C2 114.7(2) . . ?
C26 Si3 C2 114.7(2) . . ?
C28 Si3 C2 111.9(2) . . ?
C1 O1 Ge1 113.8(3) . . ?
C1 N1 C4 111.7(4) . . ?
C1 N1 Fe1 120.6(3) . . ?
C4 N1 Fe1 127.5(3) . . ?
N1 C1 O1 126.4(5) . . ?
N1 C1 H1 116.8 . . ?
O1 C1 H1 116.8 . . ?
Si2 C2 Si1 110.6(2) . . ?
Si2 C2 Si3 110.4(2) . . ?
Si1 C2 Si3 110.8(2) . . ?
Si2 C2 Ge1 112.4(2) . . ?
Si1 C2 Ge1 106.0(2) . . ?
Si3 C2 Ge1 106.5(2) . . ?
O2 C3 Fe1 170.7(5) . . ?
C5 C4 C9 120.7(4) . . ?
C5 C4 N1 119.4(4) . . ?
C9 C4 N1 120.0(4) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 C10 123.2(5) . . ?
C6 C5 C10 117.8(5) . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H2 119.0 . . ?
C5 C6 H2 119.0 . . ?
C6 C7 C8 117.6(5) . . ?
C6 C7 C11 121.8(5) . . ?
C8 C7 C11 120.6(5) . . ?
C9 C8 C7 122.4(5) . . ?
C9 C8 H3 118.8 . . ?
C7 C8 H3 118.8 . . ?
C8 C9 C4 118.3(5) . . ?
C8 C9 C12 118.7(5) . . ?
C4 C9 C12 122.9(4) . . ?
C5 C10 H4 109.5 . . ?
C5 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C5 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C7 C11 H7 109.5 . . ?
C7 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
C7 C11 H9 109.5 . . ?
H7 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C9 C12 H11 109.5 . . ?
C9 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C9 C12 H13 109.5 . . ?
H11 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
C14 C13 C17 107.8(4) . . ?
C14 C13 C18 124.8(5) . . ?
C17 C13 C18 126.9(5) . . ?
C14 C13 Fe1 69.1(3) . . ?
C17 C13 Fe1 69.6(3) . . ?
C18 C13 Fe1 132.9(4) . . ?
C13 C14 C15 108.0(4) . . ?
C13 C14 C19 126.2(5) . . ?
C15 C14 C19 125.4(5) . . ?
C13 C14 Fe1 72.4(3) . . ?
C15 C14 Fe1 69.2(3) . . ?
C19 C14 Fe1 129.5(4) . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 C20 126.6(5) . . ?
C14 C15 C20 125.1(5) . . ?
C16 C15 Fe1 71.3(3) . . ?
C14 C15 Fe1 71.0(3) . . ?
C20 C15 Fe1 128.7(4) . . ?
C17 C16 C15 108.0(5) . . ?
C17 C16 C21 123.9(5) . . ?
C15 C16 C21 127.1(5) . . ?
C17 C16 Fe1 71.2(3) . . ?
C15 C16 Fe1 69.3(3) . . ?
C21 C16 Fe1 133.9(4) . . ?
C16 C17 C13 108.2(5) . . ?
C16 C17 C22 124.1(6) . . ?
C13 C17 C22 127.0(5) . . ?
C16 C17 Fe1 70.0(3) . . ?
C13 C17 Fe1 71.4(3) . . ?
C22 C17 Fe1 131.7(4) . . ?
C13 C18 H14 109.5 . . ?
C13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C13 C18 H16 109.5 . . ?
H14 C18 H16 109.5 . . ?
H15 C18 H16 109.5 . . ?
C14 C19 H17 109.5 . . ?
C14 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C14 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C15 C20 H20 109.5 . . ?
C15 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C15 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C16 C21 H23 109.5 . . ?
C16 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C16 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C17 C22 H26 109.5 . . ?
C17 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C17 C22 H28 109.5 . . ?
H26 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
Si1 C23 H29 109.5 . . ?
Si1 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
Si1 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
Si1 C24 H32 109.5 . . ?
Si1 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
Si1 C24 H34 109.5 . . ?
H32 C24 H34 109.5 . . ?
H33 C24 H34 109.5 . . ?
Si1 C25 H35 109.5 . . ?
Si1 C25 H36 109.5 . . ?
H35 C25 H36 109.5 . . ?
Si1 C25 H37 109.5 . . ?
H35 C25 H37 109.5 . . ?
H36 C25 H37 109.5 . . ?
Si3 C26 H38 109.5 . . ?
Si3 C26 H39 109.5 . . ?
H38 C26 H39 109.5 . . ?
Si3 C26 H40 109.5 . . ?
H38 C26 H40 109.5 . . ?
H39 C26 H40 109.5 . . ?
Si3 C27 H41 109.5 . . ?
Si3 C27 H42 109.5 . . ?
H41 C27 H42 109.5 . . ?
Si3 C27 H43 109.5 . . ?
H41 C27 H43 109.5 . . ?
H42 C27 H43 109.5 . . ?
Si3 C28 H44 109.5 . . ?
Si3 C28 H45 109.5 . . ?
H44 C28 H45 109.5 . . ?
Si3 C28 H46 109.5 . . ?
H44 C28 H46 109.5 . . ?
H45 C28 H46 109.5 . . ?
Si2 C29 H47 109.5 . . ?
Si2 C29 H48 109.5 . . ?
H47 C29 H48 109.5 . . ?
Si2 C29 H49 109.5 . . ?
H47 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
Si2 C30 H50 109.5 . . ?
Si2 C30 H51 109.5 . . ?
H50 C30 H51 109.5 . . ?
Si2 C30 H52 109.5 . . ?
H50 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
Si2 C31 H53 109.5 . . ?
Si2 C31 H54 109.5 . . ?
H53 C31 H54 109.5 . . ?
Si2 C31 H55 109.5 . . ?
H53 C31 H55 109.5 . . ?
H54 C31 H55 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
C4 N1 C1 O1 -173.8(5) . . . . ?
Fe1 N1 C1 O1 1.0(7) . . . . ?
Ge1 O1 C1 N1 -5.5(7) . . . . ?
C29 Si2 C2 Si1 -157.1(2) . . . . ?
C30 Si2 C2 Si1 -35.6(3) . . . . ?
C31 Si2 C2 Si1 83.0(4) . . . . ?
C29 Si2 C2 Si3 79.9(3) . . . . ?
C30 Si2 C2 Si3 -158.6(3) . . . . ?
C31 Si2 C2 Si3 -40.0(4) . . . . ?
C29 Si2 C2 Ge1 -38.9(3) . . . . ?
C30 Si2 C2 Ge1 82.6(3) . . . . ?
C31 Si2 C2 Ge1 -158.8(3) . . . . ?
C1 N1 C4 C5 60.5(6) . . . . ?
Fe1 N1 C4 C5 -113.8(4) . . . . ?
C1 N1 C4 C9 -118.7(5) . . . . ?
Fe1 N1 C4 C9 67.0(6) . . . . ?
C9 C4 C5 C6 -0.1(7) . . . . ?
N1 C4 C5 C6 -179.3(4) . . . . ?
C9 C4 C5 C10 -179.9(5) . . . . ?
N1 C4 C5 C10 0.9(7) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C10 C5 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 C8 -0.3(9) . . . . ?
C5 C6 C7 C11 -179.3(6) . . . . ?
C6 C7 C8 C9 -0.9(9) . . . . ?
C11 C7 C8 C9 178.1(6) . . . . ?
C7 C8 C9 C4 1.6(8) . . . . ?
C7 C8 C9 C12 179.0(5) . . . . ?
C5 C4 C9 C8 -1.1(7) . . . . ?
N1 C4 C9 C8 178.1(4) . . . . ?
C5 C4 C9 C12 -178.3(5) . . . . ?
N1 C4 C9 C12 0.9(7) . . . . ?
C17 C13 C14 C15 -1.3(6) . . . . ?
C18 C13 C14 C15 171.3(5) . . . . ?
Fe1 C13 C14 C15 -60.3(3) . . . . ?
C17 C13 C14 C19 -174.5(5) . . . . ?
C18 C13 C14 C19 -2.0(9) . . . . ?
Fe1 C13 C14 C19 126.5(5) . . . . ?
C17 C13 C14 Fe1 59.0(3) . . . . ?
C18 C13 C14 Fe1 -128.4(5) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C19 C14 C15 C16 173.5(5) . . . . ?
Fe1 C14 C15 C16 -62.1(3) . . . . ?
C13 C14 C15 C20 -173.1(5) . . . . ?
C19 C14 C15 C20 0.2(8) . . . . ?
Fe1 C14 C15 C20 124.5(5) . . . . ?
C13 C14 C15 Fe1 62.3(3) . . . . ?
C19 C14 C15 Fe1 -124.4(5) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C20 C15 C16 C17 174.2(5) . . . . ?
Fe1 C15 C16 C17 -61.0(4) . . . . ?
C14 C15 C16 C21 -168.0(5) . . . . ?
C20 C15 C16 C21 5.2(9) . . . . ?
Fe1 C15 C16 C21 130.1(5) . . . . ?
C14 C15 C16 Fe1 61.9(3) . . . . ?
C20 C15 C16 Fe1 -124.8(5) . . . . ?
C15 C16 C17 C13 -1.8(6) . . . . ?
C21 C16 C17 C13 167.6(5) . . . . ?
Fe1 C16 C17 C13 -61.5(4) . . . . ?
C15 C16 C17 C22 -172.8(5) . . . . ?
C21 C16 C17 C22 -3.4(8) . . . . ?
Fe1 C16 C17 C22 127.5(5) . . . . ?
C15 C16 C17 Fe1 59.7(3) . . . . ?
C21 C16 C17 Fe1 -130.9(5) . . . . ?
C14 C13 C17 C16 1.9(6) . . . . ?
C18 C13 C17 C16 -170.4(5) . . . . ?
Fe1 C13 C17 C16 60.6(4) . . . . ?
C14 C13 C17 C22 172.6(5) . . . . ?
C18 C13 C17 C22 0.2(9) . . . . ?
Fe1 C13 C17 C22 -128.7(6) . . . . ?
C14 C13 C17 Fe1 -58.7(3) . . . . ?
C18 C13 C17 Fe1 128.9(5) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_tara5a
_database_code_depnum_ccdc_archive 'CCDC 1527944'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H56 Fe Ge O2 Si3'
_chemical_formula_weight         673.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9028(5)
_cell_length_b                   25.0183(11)
_cell_length_c                   15.9058(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.6874(14)
_cell_angle_gamma                90
_cell_volume                     3541.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25779
_cell_measurement_theta_min      1.28
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            32577
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8120
_reflns_number_gt                6730
_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.
The initial checkcif.report recommended to remove reflections seriously effected by the beamstop from the final refinement( Alert-B level).  According to this comment, those reflections were removed: (h,k,l) = (0,2,1), (0,1,1), (0.2.0). Moreover, a CO ligand was disordered in two positions (39%, 61%).
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+6.5474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8120
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_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 0.25777(6) 0.08303(2) 0.15298(3) 0.01807(11) Uani 1 1 d . . . . .
Ge1 Ge 0.22774(4) 0.14684(2) 0.24774(2) 0.01486(9) Uani 1 1 d . . . . .
Si1 Si 0.26329(11) 0.24777(4) 0.36564(6) 0.0223(2) Uani 1 1 d . . . . .
Si2 Si -0.02612(11) 0.23287(4) 0.24712(6) 0.0201(2) Uani 1 1 d . . . . .
Si3 Si 0.28107(11) 0.26325(4) 0.16848(6) 0.0208(2) Uani 1 1 d . . . . .
O1 O 0.1986(3) 0.12973(9) 0.35561(14) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.1108(7) 0.1046(2) 0.0888(4) 0.0282(14) Uani 0.616(5) 1 d . . P A 1
O2 O 0.0130(6) 0.1160(2) 0.0410(3) 0.0479(15) Uani 0.616(5) 1 d . . P A 1
C2 C 0.0786(12) 0.0627(4) 0.1734(6) 0.028(2) Uani 0.384(5) 1 d . . P A 2
O3 O -0.0465(9) 0.0486(3) 0.1792(6) 0.044(2) Uani 0.384(5) 1 d . . P A 2
C3 C 0.1876(4) 0.22473(12) 0.2573(2) 0.0155(6) Uani 1 1 d . . . . .
C4 C 0.3875(4) 0.06175(14) 0.0501(2) 0.0254(8) Uani 1 1 d . . . . .
C5 C 0.3165(4) 0.01556(14) 0.0847(2) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.3717(4) 0.00954(13) 0.1694(2) 0.0239(7) Uani 1 1 d . . . . .
C7 C 0.4726(4) 0.05185(13) 0.1875(2) 0.0213(7) Uani 1 1 d . . . . .
C8 C 0.4824(4) 0.08469(14) 0.1134(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.3697(6) 0.0807(2) -0.0401(3) 0.0459(12) Uani 1 1 d . . . . .
H1 H 0.398961 0.118363 -0.043610 0.069 Uiso 1 1 calc R U . . .
H2 H 0.264639 0.076691 -0.059212 0.069 Uiso 1 1 calc R U . . .
H3 H 0.434072 0.059229 -0.075984 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2122(5) -0.02235(18) 0.0378(3) 0.0473(12) Uani 1 1 d . . . . .
H4 H 0.159460 -0.003161 -0.007946 0.071 Uiso 1 1 calc R U . . .
H5 H 0.138778 -0.036793 0.076511 0.071 Uiso 1 1 calc R U . . .
H6 H 0.270605 -0.051726 0.014407 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3367(5) -0.03658(15) 0.2273(3) 0.0359(10) Uani 1 1 d . . . . .
H7 H 0.411167 -0.064982 0.220514 0.054 Uiso 1 1 calc R U . . .
H8 H 0.236194 -0.050486 0.213154 0.054 Uiso 1 1 calc R U . . .
H9 H 0.340075 -0.024127 0.285762 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5718(5) 0.05750(16) 0.2656(3) 0.0332(9) Uani 1 1 d . . . . .
H10 H 0.580862 0.095380 0.280637 0.041(13) Uiso 1 1 calc R . . . .
H11 H 0.671585 0.042931 0.254912 0.062 Uiso 1 1 calc R U . . .
H12 H 0.527256 0.037872 0.312025 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5925(5) 0.12972(15) 0.1046(3) 0.0352(10) Uani 1 1 d . . . . .
H13 H 0.692087 0.115114 0.093427 0.053 Uiso 1 1 calc R U . . .
H14 H 0.597506 0.150526 0.156833 0.053 Uiso 1 1 calc R U . . .
H15 H 0.559762 0.152891 0.057909 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4565(4) 0.21920(15) 0.3884(2) 0.0293(8) Uani 1 1 d . . . . .
H16 H 0.466064 0.209431 0.448033 0.044 Uiso 1 1 calc R U . . .
H17 H 0.532705 0.245966 0.375439 0.044 Uiso 1 1 calc R U . . .
H18 H 0.470897 0.187356 0.353719 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1404(5) 0.23082(17) 0.4557(2) 0.0326(9) Uani 1 1 d . . . . .
H19 H 0.142940 0.192153 0.465493 0.049 Uiso 1 1 calc R U . . .
H20 H 0.037022 0.242003 0.442221 0.049 Uiso 1 1 calc R U . . .
H21 H 0.177204 0.249455 0.506455 0.049 Uiso 1 1 calc R U . . .
C16 C 0.2855(5) 0.32288(15) 0.3721(3) 0.0358(9) Uani 1 1 d . . . . .
H22 H 0.186830 0.339901 0.364702 0.054 Uiso 1 1 calc R U . . .
H23 H 0.351590 0.335053 0.327823 0.054 Uiso 1 1 calc R U . . .
H24 H 0.329475 0.332587 0.427233 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4876(4) 0.27263(16) 0.1900(3) 0.0322(9) Uani 1 1 d . . . . .
H25 H 0.535221 0.237731 0.199319 0.048 Uiso 1 1 calc R U . . .
H26 H 0.503122 0.294918 0.240137 0.048 Uiso 1 1 calc R U . . .
H27 H 0.532503 0.290155 0.141643 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1991(5) 0.33207(14) 0.1528(3) 0.0338(9) Uani 1 1 d . . . . .
H28 H 0.252012 0.350478 0.108027 0.051 Uiso 1 1 calc R U . . .
H29 H 0.210530 0.352468 0.205193 0.051 Uiso 1 1 calc R U . . .
H30 H 0.092235 0.329074 0.136995 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2650(5) 0.22987(15) 0.0630(2) 0.0280(8) Uani 1 1 d . . . . .
H31 H 0.308147 0.253104 0.020423 0.042 Uiso 1 1 calc R U . . .
H32 H 0.158899 0.223195 0.048581 0.042 Uiso 1 1 calc R U . . .
H33 H 0.319595 0.195851 0.065023 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0949(5) 0.29752(16) 0.2933(3) 0.0394(10) Uani 1 1 d . . . . .
H34 H -0.203909 0.300276 0.284126 0.059 Uiso 1 1 calc R U . . .
H35 H -0.045672 0.327681 0.266060 0.059 Uiso 1 1 calc R U . . .
H36 H -0.070707 0.298208 0.353839 0.059 Uiso 1 1 calc R U . . .
C21 C -0.1272(4) 0.17741(15) 0.3006(3) 0.0299(8) Uani 1 1 d . . . . .
H37 H -0.235752 0.183952 0.296578 0.045 Uiso 1 1 calc R U . . .
H38 H -0.094526 0.175861 0.359882 0.045 Uiso 1 1 calc R U . . .
H39 H -0.104399 0.143391 0.273209 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0980(5) 0.23099(19) 0.1355(2) 0.0361(9) Uani 1 1 d . . . . .
H40 H -0.063717 0.198115 0.108604 0.054 Uiso 1 1 calc R U . . .
H41 H -0.059926 0.262030 0.105197 0.054 Uiso 1 1 calc R U . . .
H42 H -0.208123 0.231823 0.134236 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1869(5) 0.07495(13) 0.3832(2) 0.0253(8) Uani 1 1 d . . . . .
H43 H 0.278254 0.054935 0.368323 0.030 Uiso 1 1 calc R U . . .
H44 H 0.099045 0.057656 0.354990 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1691(4) 0.07400(13) 0.4782(2) 0.0236(7) Uani 1 1 d . . . . .
C25 C 0.0271(5) 0.07068(13) 0.5135(2) 0.0267(8) Uani 1 1 d . . . . .
C26 C 0.0184(5) 0.06981(15) 0.6014(3) 0.0342(9) Uani 1 1 d . . . . .
H45 H -0.077803 0.067599 0.625476 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1432(6) 0.07203(16) 0.6543(2) 0.0358(10) Uani 1 1 d . . . . .
C28 C 0.2829(5) 0.07548(16) 0.6180(2) 0.0335(9) Uani 1 1 d . . . . .
H46 H 0.370431 0.077731 0.653446 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2983(5) 0.07573(14) 0.5309(2) 0.0273(8) Uani 1 1 d . . . . .
C30 C 0.4548(5) 0.07778(18) 0.4962(3) 0.0391(10) Uani 1 1 d . . . . .
H47 H 0.474742 0.044581 0.465812 0.059 Uiso 1 1 calc R U . . .
H48 H 0.528706 0.081874 0.542667 0.059 Uiso 1 1 calc R U . . .
H49 H 0.462195 0.108196 0.457760 0.059 Uiso 1 1 calc R U . . .
C31 C -0.1170(5) 0.06756(17) 0.4613(3) 0.0367(9) Uani 1 1 d . . . . .
H50 H -0.198051 0.054499 0.496201 0.055 Uiso 1 1 calc R U . . .
H51 H -0.103557 0.042995 0.414089 0.055 Uiso 1 1 calc R U . . .
H52 H -0.142780 0.103165 0.439604 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1302(7) 0.0716(2) 0.7489(3) 0.0583(15) Uani 1 1 d . . . . .
H53 H 0.227351 0.081216 0.775394 0.087 Uiso 1 1 calc R U . . .
H54 H 0.100959 0.035866 0.767445 0.087 Uiso 1 1 calc R U . . .
H55 H 0.054006 0.097607 0.765273 0.087 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 C2 1.714(10) . ?
Fe1 C1 1.723(7) . ?
Fe1 C5 2.082(3) . ?
Fe1 C4 2.099(3) . ?
Fe1 C6 2.112(3) . ?
Fe1 C8 2.115(4) . ?
Fe1 C7 2.123(4) . ?
Fe1 Ge1 2.2172(6) . ?
Ge1 O1 1.795(2) . ?
Ge1 C3 1.988(3) . ?
Si1 C15 1.876(4) . ?
Si1 C14 1.888(4) . ?
Si1 C16 1.892(4) . ?
Si1 C3 1.919(3) . ?
Si2 C22 1.870(4) . ?
Si2 C21 1.872(4) . ?
Si2 C20 1.886(4) . ?
Si2 C3 1.916(3) . ?
Si3 C19 1.875(4) . ?
Si3 C17 1.875(4) . ?
Si3 C18 1.884(4) . ?
Si3 C3 1.920(3) . ?
O1 C23 1.444(4) . ?
C1 O2 1.173(8) . ?
C2 O3 1.174(13) . ?
C4 C8 1.416(5) . ?
C4 C5 1.435(5) . ?
C4 C9 1.516(5) . ?
C5 C6 1.429(5) . ?
C5 C10 1.509(5) . ?
C6 C7 1.412(5) . ?
C6 C11 1.514(5) . ?
C7 C8 1.442(5) . ?
C7 C12 1.510(5) . ?
C8 C13 1.502(5) . ?
C9 H1 0.9800 . ?
C9 H2 0.9800 . ?
C9 H3 0.9800 . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C11 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C12 H10 0.9800 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C13 H13 0.9800 . ?
C13 H14 0.9800 . ?
C13 H15 0.9800 . ?
C14 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C15 H19 0.9800 . ?
C15 H20 0.9800 . ?
C15 H21 0.9800 . ?
C16 H22 0.9800 . ?
C16 H23 0.9800 . ?
C16 H24 0.9800 . ?
C17 H25 0.9800 . ?
C17 H26 0.9800 . ?
C17 H27 0.9800 . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C18 H30 0.9800 . ?
C19 H31 0.9800 . ?
C19 H32 0.9800 . ?
C19 H33 0.9800 . ?
C20 H34 0.9800 . ?
C20 H35 0.9800 . ?
C20 H36 0.9800 . ?
C21 H37 0.9800 . ?
C21 H38 0.9800 . ?
C21 H39 0.9800 . ?
C22 H40 0.9800 . ?
C22 H41 0.9800 . ?
C22 H42 0.9800 . ?
C23 C24 1.523(5) . ?
C23 H43 0.9900 . ?
C23 H44 0.9900 . ?
C24 C25 1.401(5) . ?
C24 C29 1.404(6) . ?
C25 C26 1.403(5) . ?
C25 C31 1.510(6) . ?
C26 C27 1.374(7) . ?
C26 H45 0.9500 . ?
C27 C28 1.389(6) . ?
C27 C32 1.514(6) . ?
C28 C29 1.395(5) . ?
C28 H46 0.9500 . ?
C29 C30 1.515(6) . ?
C30 H47 0.9800 . ?
C30 H48 0.9800 . ?
C30 H49 0.9800 . ?
C31 H50 0.9800 . ?
C31 H51 0.9800 . ?
C31 H52 0.9800 . ?
C32 H53 0.9800 . ?
C32 H54 0.9800 . ?
C32 H55 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
C2 Fe1 C5 96.2(3) . . ?
C1 Fe1 C5 98.2(2) . . ?
C2 Fe1 C4 127.5(3) . . ?
C1 Fe1 C4 92.5(2) . . ?
C5 Fe1 C4 40.13(14) . . ?
C2 Fe1 C6 99.4(3) . . ?
C1 Fe1 C6 134.4(2) . . ?
C5 Fe1 C6 39.83(14) . . ?
C4 Fe1 C6 66.59(14) . . ?
C2 Fe1 C8 162.9(3) . . ?
C1 Fe1 C8 121.7(2) . . ?
C5 Fe1 C8 66.82(14) . . ?
C4 Fe1 C8 39.27(15) . . ?
C6 Fe1 C8 66.38(14) . . ?
C2 Fe1 C7 132.7(3) . . ?
C1 Fe1 C7 158.6(2) . . ?
C5 Fe1 C7 66.35(14) . . ?
C4 Fe1 C7 66.17(14) . . ?
C6 Fe1 C7 38.96(13) . . ?
C8 Fe1 C7 39.78(14) . . ?
C2 Fe1 Ge1 87.3(3) . . ?
C1 Fe1 Ge1 94.14(18) . . ?
C5 Fe1 Ge1 167.29(11) . . ?
C4 Fe1 Ge1 142.43(11) . . ?
C6 Fe1 Ge1 127.56(10) . . ?
C8 Fe1 Ge1 108.81(10) . . ?
C7 Fe1 Ge1 102.39(9) . . ?
O1 Ge1 C3 97.41(12) . . ?
O1 Ge1 Fe1 120.12(7) . . ?
C3 Ge1 Fe1 141.60(9) . . ?
C15 Si1 C14 108.41(19) . . ?
C15 Si1 C16 104.18(19) . . ?
C14 Si1 C16 105.82(19) . . ?
C15 Si1 C3 114.85(17) . . ?
C14 Si1 C3 110.63(15) . . ?
C16 Si1 C3 112.37(17) . . ?
C22 Si2 C21 104.87(19) . . ?
C22 Si2 C20 106.6(2) . . ?
C21 Si2 C20 107.02(19) . . ?
C22 Si2 C3 112.91(16) . . ?
C21 Si2 C3 111.87(16) . . ?
C20 Si2 C3 113.01(17) . . ?
C19 Si3 C17 105.50(18) . . ?
C19 Si3 C18 105.64(19) . . ?
C17 Si3 C18 106.47(19) . . ?
C19 Si3 C3 114.31(15) . . ?
C17 Si3 C3 111.86(17) . . ?
C18 Si3 C3 112.44(16) . . ?
C23 O1 Ge1 122.1(2) . . ?
O2 C1 Fe1 174.7(5) . . ?
O3 C2 Fe1 173.6(10) . . ?
Si2 C3 Si1 111.45(16) . . ?
Si2 C3 Si3 109.56(16) . . ?
Si1 C3 Si3 111.21(16) . . ?
Si2 C3 Ge1 106.13(15) . . ?
Si1 C3 Ge1 107.72(15) . . ?
Si3 C3 Ge1 110.65(15) . . ?
C8 C4 C5 108.3(3) . . ?
C8 C4 C9 126.1(4) . . ?
C5 C4 C9 125.4(4) . . ?
C8 C4 Fe1 70.98(19) . . ?
C5 C4 Fe1 69.31(19) . . ?
C9 C4 Fe1 127.9(3) . . ?
C6 C5 C4 107.7(3) . . ?
C6 C5 C10 126.1(4) . . ?
C4 C5 C10 126.1(4) . . ?
C6 C5 Fe1 71.22(19) . . ?
C4 C5 Fe1 70.56(19) . . ?
C10 C5 Fe1 127.4(3) . . ?
C7 C6 C5 108.2(3) . . ?
C7 C6 C11 126.0(4) . . ?
C5 C6 C11 125.6(3) . . ?
C7 C6 Fe1 70.92(19) . . ?
C5 C6 Fe1 68.95(19) . . ?
C11 C6 Fe1 129.2(3) . . ?
C6 C7 C8 108.3(3) . . ?
C6 C7 C12 126.2(3) . . ?
C8 C7 C12 124.9(3) . . ?
C6 C7 Fe1 70.1(2) . . ?
C8 C7 Fe1 69.8(2) . . ?
C12 C7 Fe1 132.8(2) . . ?
C4 C8 C7 107.5(3) . . ?
C4 C8 C13 128.0(4) . . ?
C7 C8 C13 123.9(4) . . ?
C4 C8 Fe1 69.7(2) . . ?
C7 C8 Fe1 70.4(2) . . ?
C13 C8 Fe1 131.9(3) . . ?
C4 C9 H1 109.5 . . ?
C4 C9 H2 109.5 . . ?
H1 C9 H2 109.5 . . ?
C4 C9 H3 109.5 . . ?
H1 C9 H3 109.5 . . ?
H2 C9 H3 109.5 . . ?
C5 C10 H4 109.5 . . ?
C5 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C5 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C6 C11 H7 109.5 . . ?
C6 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
C6 C11 H9 109.5 . . ?
H7 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C7 C12 H10 109.5 . . ?
C7 C12 H11 109.5 . . ?
H10 C12 H11 109.5 . . ?
C7 C12 H12 109.5 . . ?
H10 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C8 C13 H13 109.5 . . ?
C8 C13 H14 109.5 . . ?
H13 C13 H14 109.5 . . ?
C8 C13 H15 109.5 . . ?
H13 C13 H15 109.5 . . ?
H14 C13 H15 109.5 . . ?
Si1 C14 H16 109.5 . . ?
Si1 C14 H17 109.5 . . ?
H16 C14 H17 109.5 . . ?
Si1 C14 H18 109.5 . . ?
H16 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
Si1 C15 H19 109.5 . . ?
Si1 C15 H20 109.5 . . ?
H19 C15 H20 109.5 . . ?
Si1 C15 H21 109.5 . . ?
H19 C15 H21 109.5 . . ?
H20 C15 H21 109.5 . . ?
Si1 C16 H22 109.5 . . ?
Si1 C16 H23 109.5 . . ?
H22 C16 H23 109.5 . . ?
Si1 C16 H24 109.5 . . ?
H22 C16 H24 109.5 . . ?
H23 C16 H24 109.5 . . ?
Si3 C17 H25 109.5 . . ?
Si3 C17 H26 109.5 . . ?
H25 C17 H26 109.5 . . ?
Si3 C17 H27 109.5 . . ?
H25 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
Si3 C18 H28 109.5 . . ?
Si3 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
Si3 C18 H30 109.5 . . ?
H28 C18 H30 109.5 . . ?
H29 C18 H30 109.5 . . ?
Si3 C19 H31 109.5 . . ?
Si3 C19 H32 109.5 . . ?
H31 C19 H32 109.5 . . ?
Si3 C19 H33 109.5 . . ?
H31 C19 H33 109.5 . . ?
H32 C19 H33 109.5 . . ?
Si2 C20 H34 109.5 . . ?
Si2 C20 H35 109.5 . . ?
H34 C20 H35 109.5 . . ?
Si2 C20 H36 109.5 . . ?
H34 C20 H36 109.5 . . ?
H35 C20 H36 109.5 . . ?
Si2 C21 H37 109.5 . . ?
Si2 C21 H38 109.5 . . ?
H37 C21 H38 109.5 . . ?
Si2 C21 H39 109.5 . . ?
H37 C21 H39 109.5 . . ?
H38 C21 H39 109.5 . . ?
Si2 C22 H40 109.5 . . ?
Si2 C22 H41 109.5 . . ?
H40 C22 H41 109.5 . . ?
Si2 C22 H42 109.5 . . ?
H40 C22 H42 109.5 . . ?
H41 C22 H42 109.5 . . ?
O1 C23 C24 109.1(3) . . ?
O1 C23 H43 109.9 . . ?
C24 C23 H43 109.9 . . ?
O1 C23 H44 109.9 . . ?
C24 C23 H44 109.9 . . ?
H43 C23 H44 108.3 . . ?
C25 C24 C29 119.7(3) . . ?
C25 C24 C23 121.3(4) . . ?
C29 C24 C23 119.0(3) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 C31 123.0(3) . . ?
C26 C25 C31 118.5(4) . . ?
C27 C26 C25 122.8(4) . . ?
C27 C26 H45 118.6 . . ?
C25 C26 H45 118.6 . . ?
C26 C27 C28 117.8(4) . . ?
C26 C27 C32 121.6(4) . . ?
C28 C27 C32 120.6(5) . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H46 119.1 . . ?
C29 C28 H46 119.1 . . ?
C28 C29 C24 119.4(4) . . ?
C28 C29 C30 118.7(4) . . ?
C24 C29 C30 121.9(3) . . ?
C29 C30 H47 109.5 . . ?
C29 C30 H48 109.5 . . ?
H47 C30 H48 109.5 . . ?
C29 C30 H49 109.5 . . ?
H47 C30 H49 109.5 . . ?
H48 C30 H49 109.5 . . ?
C25 C31 H50 109.5 . . ?
C25 C31 H51 109.5 . . ?
H50 C31 H51 109.5 . . ?
C25 C31 H52 109.5 . . ?
H50 C31 H52 109.5 . . ?
H51 C31 H52 109.5 . . ?
C27 C32 H53 109.5 . . ?
C27 C32 H54 109.5 . . ?
H53 C32 H54 109.5 . . ?
C27 C32 H55 109.5 . . ?
H53 C32 H55 109.5 . . ?
H54 C32 H55 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
C3 Ge1 O1 C23 168.7(3) . . . . ?
Fe1 Ge1 O1 C23 -2.9(3) . . . . ?
C8 C4 C5 C6 -1.4(4) . . . . ?
C9 C4 C5 C6 175.6(3) . . . . ?
Fe1 C4 C5 C6 -61.9(2) . . . . ?
C8 C4 C5 C10 -176.9(3) . . . . ?
C9 C4 C5 C10 0.1(6) . . . . ?
Fe1 C4 C5 C10 122.6(4) . . . . ?
C8 C4 C5 Fe1 60.5(2) . . . . ?
C9 C4 C5 Fe1 -122.5(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C10 C5 C6 C7 176.6(3) . . . . ?
Fe1 C5 C6 C7 -60.3(2) . . . . ?
C4 C5 C6 C11 -174.6(3) . . . . ?
C10 C5 C6 C11 0.8(6) . . . . ?
Fe1 C5 C6 C11 123.9(4) . . . . ?
C4 C5 C6 Fe1 61.5(2) . . . . ?
C10 C5 C6 Fe1 -123.1(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C11 C6 C7 C8 175.3(3) . . . . ?
Fe1 C6 C7 C8 -59.6(2) . . . . ?
C5 C6 C7 C12 -171.8(3) . . . . ?
C11 C6 C7 C12 3.9(6) . . . . ?
Fe1 C6 C7 C12 129.1(4) . . . . ?
C5 C6 C7 Fe1 59.1(2) . . . . ?
C11 C6 C7 Fe1 -125.1(4) . . . . ?
C5 C4 C8 C7 1.1(4) . . . . ?
C9 C4 C8 C7 -175.8(3) . . . . ?
Fe1 C4 C8 C7 60.6(2) . . . . ?
C5 C4 C8 C13 172.6(3) . . . . ?
C9 C4 C8 C13 -4.3(6) . . . . ?
Fe1 C4 C8 C13 -127.9(4) . . . . ?
C5 C4 C8 Fe1 -59.5(2) . . . . ?
C9 C4 C8 Fe1 123.6(4) . . . . ?
C6 C7 C8 C4 -0.4(4) . . . . ?
C12 C7 C8 C4 171.1(3) . . . . ?
Fe1 C7 C8 C4 -60.2(2) . . . . ?
C6 C7 C8 C13 -172.3(3) . . . . ?
C12 C7 C8 C13 -0.8(5) . . . . ?
Fe1 C7 C8 C13 127.9(3) . . . . ?
C6 C7 C8 Fe1 59.8(2) . . . . ?
C12 C7 C8 Fe1 -128.7(3) . . . . ?
Ge1 O1 C23 C24 177.7(2) . . . . ?
O1 C23 C24 C25 95.9(4) . . . . ?
O1 C23 C24 C29 -85.0(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C23 C24 C25 C26 179.8(3) . . . . ?
C29 C24 C25 C31 -178.8(3) . . . . ?
C23 C24 C25 C31 0.3(5) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C31 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C25 C26 C27 C32 179.3(4) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C32 C27 C28 C29 179.8(4) . . . . ?
C27 C28 C29 C24 1.9(6) . . . . ?
C27 C28 C29 C30 -178.0(4) . . . . ?
C25 C24 C29 C28 -1.6(5) . . . . ?
C23 C24 C29 C28 179.3(3) . . . . ?
C25 C24 C29 C30 178.3(3) . . . . ?
C23 C24 C29 C30 -0.8(5) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_tara7a
_database_code_depnum_ccdc_archive 'CCDC 1527947'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H55 Fe Ge N O S Si3'
_chemical_formula_weight         702.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. The initial checkcif.report recommended to remove reflections seriously effected by the beamstop from the final refinement( Alert-B level).  According to this comment, those reflections (Error/esd > 10) were removed: (h,k,l) = (0,0,2), (1,1,0), (1,1,1), (0,1,1).
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8979(6)
_cell_length_b                   16.6926(6)
_cell_length_c                   17.0382(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.6371(13)
_cell_angle_gamma                90
_cell_volume                     3635.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    62621
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    1.405
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            54145
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.593
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8270
_reflns_number_gt                7095
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8270
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.37210(3) 0.07204(2) 0.17874(2) 0.01981(11) Uani 1 1 d . . . . .
Ge1 Ge 0.15694(2) 0.21828(2) 0.13643(2) 0.02432(10) Uani 1 1 d . . . . .
Si1 Si -0.05775(6) 0.19821(4) 0.20628(4) 0.02254(16) Uani 1 1 d . . . . .
Si2 Si 0.09474(6) 0.33992(4) 0.26193(4) 0.02316(16) Uani 1 1 d . . . . .
Si3 Si -0.02649(6) 0.33850(5) 0.08936(4) 0.02517(17) Uani 1 1 d . . . . .
S1 S 0.20296(5) 0.10594(4) 0.19929(4) 0.02717(16) Uani 1 1 d . . . . .
H1 H 0.127(3) 0.203(2) 0.044(2) 0.053(11) Uiso 1 1 d . . . . .
H2 H 0.250(3) 0.2776(18) 0.1418(18) 0.028(8) Uiso 1 1 d . . . . .
O1 O 0.45332(19) 0.22598(12) 0.23814(13) 0.0402(5) Uani 1 1 d . . . . .
N1 N 0.39033(18) 0.00401(14) 0.34210(13) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.38267(19) 0.03026(15) 0.27806(15) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.03742(19) 0.27482(14) 0.17573(14) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.4196(2) 0.16564(16) 0.21427(15) 0.0257(5) Uani 1 1 d . . . . .
C4 C 0.38193(19) -0.02128(16) 0.41896(15) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.3494(2) 0.03364(16) 0.47136(15) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.3376(2) 0.00592(18) 0.54701(16) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.316559 0.042491 0.584597 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3558(2) -0.07385(19) 0.56902(17) 0.0306(6) Uani 1 1 d . . . . .
C8 C 0.3896(2) -0.12597(18) 0.51420(17) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.403000 -0.180276 0.528892 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4047(2) -0.10145(17) 0.43869(16) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.3255(2) 0.11866(17) 0.44724(18) 0.0336(6) Uani 1 1 d . . . . .
H5 H 0.384681 0.141339 0.424166 0.050 Uiso 1 1 calc R U . . .
H6 H 0.313495 0.150056 0.493794 0.050 Uiso 1 1 calc R U . . .
H7 H 0.262681 0.120214 0.407973 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4430(3) -0.15744(18) 0.38047(19) 0.0395(7) Uani 1 1 d . . . . .
H8 H 0.513068 -0.140999 0.370569 0.059 Uiso 1 1 calc R U . . .
H9 H 0.395195 -0.156060 0.330728 0.059 Uiso 1 1 calc R U . . .
H10 H 0.445986 -0.211986 0.401927 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3399(3) -0.1030(2) 0.64980(18) 0.0419(8) Uani 1 1 d . . . . .
H11 H 0.333872 -0.161553 0.649133 0.063 Uiso 1 1 calc R U . . .
H12 H 0.275727 -0.079552 0.664844 0.063 Uiso 1 1 calc R U . . .
H13 H 0.399681 -0.087039 0.688231 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4644(2) -0.01958(16) 0.14022(16) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.4897(2) 0.05434(17) 0.10705(15) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.3978(2) 0.08455(17) 0.05983(15) 0.0275(6) Uani 1 1 d . . . . .
C16 C 0.3168(2) 0.02760(18) 0.06271(16) 0.0316(6) Uani 1 1 d . . . . .
C17 C 0.3562(2) -0.03621(17) 0.11359(18) 0.0315(6) Uani 1 1 d . . . . .
C18 C 0.5401(3) -0.07340(19) 0.19082(19) 0.0379(7) Uani 1 1 d . . . . .
H14 H 0.590828 -0.095476 0.158603 0.057 Uiso 1 1 calc R U . . .
H15 H 0.501598 -0.117279 0.211947 0.057 Uiso 1 1 calc R U . . .
H16 H 0.577051 -0.042367 0.234728 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5969(2) 0.0909(2) 0.11373(18) 0.0367(7) Uani 1 1 d . . . . .
H17 H 0.639809 0.070411 0.161272 0.055 Uiso 1 1 calc R U . . .
H18 H 0.591248 0.149312 0.117410 0.055 Uiso 1 1 calc R U . . .
H19 H 0.629662 0.076924 0.066851 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3930(3) 0.1597(2) 0.01135(18) 0.0446(8) Uani 1 1 d . . . . .
H20 H 0.413435 0.147781 -0.040782 0.067 Uiso 1 1 calc R U . . .
H21 H 0.440837 0.199604 0.038274 0.067 Uiso 1 1 calc R U . . .
H22 H 0.321445 0.180814 0.004837 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2098(3) 0.0313(2) 0.0171(2) 0.0465(9) Uani 1 1 d . . . . .
H23 H 0.192272 0.087079 0.003093 0.070 Uiso 1 1 calc R U . . .
H24 H 0.158907 0.009927 0.049557 0.070 Uiso 1 1 calc R U . . .
H25 H 0.207908 -0.000662 -0.031321 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2974(3) -0.1101(2) 0.1305(2) 0.0492(9) Uani 1 1 d . . . . .
H26 H 0.225559 -0.095671 0.137503 0.074 Uiso 1 1 calc R U . . .
H27 H 0.331863 -0.135366 0.178993 0.074 Uiso 1 1 calc R U . . .
H28 H 0.296335 -0.147545 0.086148 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0762(3) 0.11182(18) 0.13574(18) 0.0351(7) Uani 1 1 d . . . . .
H29 H -0.009586 0.083632 0.135701 0.053 Uiso 1 1 calc R U . . .
H30 H -0.100460 0.131682 0.082316 0.053 Uiso 1 1 calc R U . . .
H31 H -0.128325 0.074921 0.152263 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0160(2) 0.15361(18) 0.30624(17) 0.0321(6) Uani 1 1 d . . . . .
H32 H -0.068959 0.115280 0.318770 0.048 Uiso 1 1 calc R U . . .
H33 H -0.008156 0.196225 0.346148 0.048 Uiso 1 1 calc R U . . .
H34 H 0.051023 0.125952 0.306160 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1905(2) 0.2428(2) 0.21117(19) 0.0338(6) Uani 1 1 d . . . . .
H35 H -0.218965 0.263525 0.158909 0.051 Uiso 1 1 calc R U . . .
H36 H -0.184348 0.286683 0.249757 0.051 Uiso 1 1 calc R U . . .
H37 H -0.237306 0.201568 0.227407 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1958(2) 0.28559(18) 0.33055(18) 0.0343(7) Uani 1 1 d . . . . .
H38 H 0.229794 0.323017 0.370233 0.051 Uiso 1 1 calc R U . . .
H39 H 0.248321 0.262800 0.300344 0.051 Uiso 1 1 calc R U . . .
H40 H 0.162493 0.242439 0.357112 0.051 Uiso 1 1 calc R U . . .
C27 C -0.0055(2) 0.37821(18) 0.32307(17) 0.0332(6) Uani 1 1 d . . . . .
H41 H -0.042128 0.332852 0.343437 0.050 Uiso 1 1 calc R U . . .
H42 H -0.055977 0.412080 0.290187 0.050 Uiso 1 1 calc R U . . .
H43 H 0.029257 0.409697 0.367516 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1642(2) 0.43029(17) 0.22960(19) 0.0346(6) Uani 1 1 d . . . . .
H44 H 0.113991 0.464839 0.197251 0.052 Uiso 1 1 calc R U . . .
H45 H 0.218818 0.413327 0.198347 0.052 Uiso 1 1 calc R U . . .
H46 H 0.196004 0.459973 0.276305 0.052 Uiso 1 1 calc R U . . .
C29 C -0.1121(3) 0.2782(2) 0.01370(18) 0.0386(7) Uani 1 1 d . . . . .
H47 H -0.142413 0.313377 -0.029392 0.058 Uiso 1 1 calc R U . . .
H48 H -0.168359 0.253268 0.038533 0.058 Uiso 1 1 calc R U . . .
H49 H -0.070269 0.236447 -0.007583 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0718(3) 0.3866(2) 0.03238(19) 0.0407(7) Uani 1 1 d . . . . .
H50 H 0.035270 0.418354 -0.011187 0.061 Uiso 1 1 calc R U . . .
H51 H 0.113663 0.345026 0.010900 0.061 Uiso 1 1 calc R U . . .
H52 H 0.117787 0.421655 0.067675 0.061 Uiso 1 1 calc R U . . .
C31 C -0.1090(2) 0.42155(18) 0.12119(19) 0.0365(7) Uani 1 1 d . . . . .
H53 H -0.064001 0.461740 0.150537 0.055 Uiso 1 1 calc R U . . .
H54 H -0.157803 0.399921 0.155280 0.055 Uiso 1 1 calc R U . . .
H55 H -0.148563 0.446490 0.074402 0.055 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 1.756(3) . ?
Fe1 C1 1.819(3) . ?
Fe1 C14 2.091(2) . ?
Fe1 C13 2.096(3) . ?
Fe1 C15 2.106(3) . ?
Fe1 C17 2.116(3) . ?
Fe1 C16 2.143(3) . ?
Fe1 S1 2.3248(7) . ?
Ge1 C2 1.997(2) . ?
Ge1 S1 2.2015(7) . ?
Ge1 H1 1.59(4) . ?
Ge1 H2 1.55(3) . ?
Si1 C24 1.871(3) . ?
Si1 C23 1.872(3) . ?
Si1 C25 1.879(3) . ?
Si1 C2 1.893(3) . ?
Si2 C26 1.867(3) . ?
Si2 C28 1.874(3) . ?
Si2 C27 1.877(3) . ?
Si2 C2 1.896(2) . ?
Si3 C31 1.872(3) . ?
Si3 C29 1.875(3) . ?
Si3 C30 1.877(3) . ?
Si3 C2 1.911(2) . ?
O1 C3 1.150(3) . ?
N1 C1 1.168(3) . ?
N1 C4 1.394(3) . ?
C4 C5 1.383(4) . ?
C4 C9 1.401(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.498(4) . ?
C6 C7 1.395(4) . ?
C6 H3 0.9500 . ?
C7 C8 1.389(4) . ?
C7 C12 1.500(4) . ?
C8 C9 1.388(4) . ?
C8 H4 0.9500 . ?
C9 C11 1.494(4) . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C10 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C11 H10 0.9800 . ?
C12 H11 0.9800 . ?
C12 H12 0.9800 . ?
C12 H13 0.9800 . ?
C13 C14 1.414(4) . ?
C13 C17 1.436(4) . ?
C13 C18 1.510(4) . ?
C14 C15 1.433(4) . ?
C14 C19 1.502(4) . ?
C15 C16 1.418(4) . ?
C15 C20 1.499(4) . ?
C16 C17 1.424(4) . ?
C16 C21 1.493(4) . ?
C17 C22 1.495(4) . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C18 H16 0.9800 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C23 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C24 H32 0.9800 . ?
C24 H33 0.9800 . ?
C24 H34 0.9800 . ?
C25 H35 0.9800 . ?
C25 H36 0.9800 . ?
C25 H37 0.9800 . ?
C26 H38 0.9800 . ?
C26 H39 0.9800 . ?
C26 H40 0.9800 . ?
C27 H41 0.9800 . ?
C27 H42 0.9800 . ?
C27 H43 0.9800 . ?
C28 H44 0.9800 . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?
C29 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C30 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C31 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 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 C1 92.34(11) . . ?
C3 Fe1 C14 94.60(12) . . ?
C1 Fe1 C14 121.25(11) . . ?
C3 Fe1 C13 124.78(12) . . ?
C1 Fe1 C13 92.06(11) . . ?
C14 Fe1 C13 39.46(11) . . ?
C3 Fe1 C15 98.68(11) . . ?
C1 Fe1 C15 158.60(11) . . ?
C14 Fe1 C15 39.91(10) . . ?
C13 Fe1 C15 66.59(11) . . ?
C3 Fe1 C17 160.99(12) . . ?
C1 Fe1 C17 98.66(12) . . ?
C14 Fe1 C17 66.44(11) . . ?
C13 Fe1 C17 39.85(11) . . ?
C15 Fe1 C17 66.23(11) . . ?
C3 Fe1 C16 133.16(12) . . ?
C1 Fe1 C16 134.45(12) . . ?
C14 Fe1 C16 65.82(11) . . ?
C13 Fe1 C16 65.90(11) . . ?
C15 Fe1 C16 38.98(11) . . ?
C17 Fe1 C16 39.05(12) . . ?
C3 Fe1 S1 91.31(9) . . ?
C1 Fe1 S1 84.78(8) . . ?
C14 Fe1 S1 152.93(8) . . ?
C13 Fe1 S1 143.90(8) . . ?
C15 Fe1 S1 113.06(8) . . ?
C17 Fe1 S1 105.03(8) . . ?
C16 Fe1 S1 91.12(8) . . ?
C2 Ge1 S1 114.18(7) . . ?
C2 Ge1 H1 107.8(15) . . ?
S1 Ge1 H1 111.3(14) . . ?
C2 Ge1 H2 107.8(11) . . ?
S1 Ge1 H2 111.0(11) . . ?
H1 Ge1 H2 104.2(19) . . ?
C24 Si1 C23 105.94(14) . . ?
C24 Si1 C25 105.73(14) . . ?
C23 Si1 C25 107.15(14) . . ?
C24 Si1 C2 113.60(12) . . ?
C23 Si1 C2 112.08(13) . . ?
C25 Si1 C2 111.85(12) . . ?
C26 Si2 C28 104.70(14) . . ?
C26 Si2 C27 107.05(14) . . ?
C28 Si2 C27 106.27(14) . . ?
C26 Si2 C2 112.01(12) . . ?
C28 Si2 C2 112.71(13) . . ?
C27 Si2 C2 113.49(12) . . ?
C31 Si3 C29 106.92(15) . . ?
C31 Si3 C30 106.39(15) . . ?
C29 Si3 C30 104.52(16) . . ?
C31 Si3 C2 113.12(13) . . ?
C29 Si3 C2 112.65(13) . . ?
C30 Si3 C2 112.62(13) . . ?
Ge1 S1 Fe1 109.38(3) . . ?
C1 N1 C4 169.8(3) . . ?
N1 C1 Fe1 179.3(3) . . ?
Si1 C2 Si2 112.00(12) . . ?
Si1 C2 Si3 111.00(12) . . ?
Si2 C2 Si3 111.20(12) . . ?
Si1 C2 Ge1 109.29(12) . . ?
Si2 C2 Ge1 106.95(12) . . ?
Si3 C2 Ge1 106.13(11) . . ?
O1 C3 Fe1 178.1(3) . . ?
C5 C4 N1 118.3(2) . . ?
C5 C4 C9 123.4(2) . . ?
N1 C4 C9 118.3(2) . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C10 121.3(2) . . ?
C6 C5 C10 121.6(3) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H3 119.0 . . ?
C5 C6 H3 119.0 . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C12 120.5(3) . . ?
C6 C7 C12 121.2(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H4 118.9 . . ?
C7 C8 H4 118.9 . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C11 122.0(3) . . ?
C4 C9 C11 121.0(3) . . ?
C5 C10 H5 109.5 . . ?
C5 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C5 C10 H7 109.5 . . ?
H5 C10 H7 109.5 . . ?
H6 C10 H7 109.5 . . ?
C9 C11 H8 109.5 . . ?
C9 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C9 C11 H10 109.5 . . ?
H8 C11 H10 109.5 . . ?
H9 C11 H10 109.5 . . ?
C7 C12 H11 109.5 . . ?
C7 C12 H12 109.5 . . ?
H11 C12 H12 109.5 . . ?
C7 C12 H13 109.5 . . ?
H11 C12 H13 109.5 . . ?
H12 C12 H13 109.5 . . ?
C14 C13 C17 108.0(2) . . ?
C14 C13 C18 125.5(3) . . ?
C17 C13 C18 126.4(3) . . ?
C14 C13 Fe1 70.08(15) . . ?
C17 C13 Fe1 70.83(15) . . ?
C18 C13 Fe1 127.34(19) . . ?
C13 C14 C15 108.3(2) . . ?
C13 C14 C19 125.7(3) . . ?
C15 C14 C19 125.7(3) . . ?
C13 C14 Fe1 70.46(15) . . ?
C15 C14 Fe1 70.61(15) . . ?
C19 C14 Fe1 129.1(2) . . ?
C16 C15 C14 107.6(2) . . ?
C16 C15 C20 127.1(3) . . ?
C14 C15 C20 125.1(3) . . ?
C16 C15 Fe1 71.90(16) . . ?
C14 C15 Fe1 69.48(14) . . ?
C20 C15 Fe1 127.8(2) . . ?
C15 C16 C17 108.5(2) . . ?
C15 C16 C21 126.1(3) . . ?
C17 C16 C21 125.3(3) . . ?
C15 C16 Fe1 69.12(15) . . ?
C17 C16 Fe1 69.47(15) . . ?
C21 C16 Fe1 129.6(2) . . ?
C16 C17 C13 107.5(3) . . ?
C16 C17 C22 125.8(3) . . ?
C13 C17 C22 126.5(3) . . ?
C16 C17 Fe1 71.48(15) . . ?
C13 C17 Fe1 69.32(15) . . ?
C22 C17 Fe1 128.3(2) . . ?
C13 C18 H14 109.5 . . ?
C13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C13 C18 H16 109.5 . . ?
H14 C18 H16 109.5 . . ?
H15 C18 H16 109.5 . . ?
C14 C19 H17 109.5 . . ?
C14 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C14 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C15 C20 H20 109.5 . . ?
C15 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C15 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C16 C21 H23 109.5 . . ?
C16 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C16 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C17 C22 H26 109.5 . . ?
C17 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C17 C22 H28 109.5 . . ?
H26 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
Si1 C23 H29 109.5 . . ?
Si1 C23 H30 109.5 . . ?
H29 C23 H30 109.5 . . ?
Si1 C23 H31 109.5 . . ?
H29 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
Si1 C24 H32 109.5 . . ?
Si1 C24 H33 109.5 . . ?
H32 C24 H33 109.5 . . ?
Si1 C24 H34 109.5 . . ?
H32 C24 H34 109.5 . . ?
H33 C24 H34 109.5 . . ?
Si1 C25 H35 109.5 . . ?
Si1 C25 H36 109.5 . . ?
H35 C25 H36 109.5 . . ?
Si1 C25 H37 109.5 . . ?
H35 C25 H37 109.5 . . ?
H36 C25 H37 109.5 . . ?
Si2 C26 H38 109.5 . . ?
Si2 C26 H39 109.5 . . ?
H38 C26 H39 109.5 . . ?
Si2 C26 H40 109.5 . . ?
H38 C26 H40 109.5 . . ?
H39 C26 H40 109.5 . . ?
Si2 C27 H41 109.5 . . ?
Si2 C27 H42 109.5 . . ?
H41 C27 H42 109.5 . . ?
Si2 C27 H43 109.5 . . ?
H41 C27 H43 109.5 . . ?
H42 C27 H43 109.5 . . ?
Si2 C28 H44 109.5 . . ?
Si2 C28 H45 109.5 . . ?
H44 C28 H45 109.5 . . ?
Si2 C28 H46 109.5 . . ?
H44 C28 H46 109.5 . . ?
H45 C28 H46 109.5 . . ?
Si3 C29 H47 109.5 . . ?
Si3 C29 H48 109.5 . . ?
H47 C29 H48 109.5 . . ?
Si3 C29 H49 109.5 . . ?
H47 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
Si3 C30 H50 109.5 . . ?
Si3 C30 H51 109.5 . . ?
H50 C30 H51 109.5 . . ?
Si3 C30 H52 109.5 . . ?
H50 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
Si3 C31 H53 109.5 . . ?
Si3 C31 H54 109.5 . . ?
H53 C31 H54 109.5 . . ?
Si3 C31 H55 109.5 . . ?
H53 C31 H55 109.5 . . ?
H54 C31 H55 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
C24 Si1 C2 Si2 -38.78(17) . . . . ?
C23 Si1 C2 Si2 -158.81(14) . . . . ?
C25 Si1 C2 Si2 80.82(16) . . . . ?
C24 Si1 C2 Si3 -163.72(13) . . . . ?
C23 Si1 C2 Si3 76.24(16) . . . . ?
C25 Si1 C2 Si3 -44.12(17) . . . . ?
C24 Si1 C2 Ge1 79.56(15) . . . . ?
C23 Si1 C2 Ge1 -40.48(16) . . . . ?
C25 Si1 C2 Ge1 -160.85(13) . . . . ?
C26 Si2 C2 Si1 75.43(17) . . . . ?
C28 Si2 C2 Si1 -166.80(13) . . . . ?
C27 Si2 C2 Si1 -45.93(17) . . . . ?
C26 Si2 C2 Si3 -159.73(14) . . . . ?
C28 Si2 C2 Si3 -41.96(17) . . . . ?
C27 Si2 C2 Si3 78.90(17) . . . . ?
C26 Si2 C2 Ge1 -44.29(17) . . . . ?
C28 Si2 C2 Ge1 73.48(15) . . . . ?
C27 Si2 C2 Ge1 -165.65(13) . . . . ?
C1 N1 C4 C5 -46.7(16) . . . . ?
C1 N1 C4 C9 131.9(15) . . . . ?
N1 C4 C5 C6 177.5(2) . . . . ?
C9 C4 C5 C6 -1.0(4) . . . . ?
N1 C4 C5 C10 -1.2(4) . . . . ?
C9 C4 C5 C10 -179.7(3) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C10 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C5 C6 C7 C12 -178.3(3) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C12 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C7 C8 C9 C11 178.8(3) . . . . ?
C5 C4 C9 C8 2.2(4) . . . . ?
N1 C4 C9 C8 -176.3(2) . . . . ?
C5 C4 C9 C11 -177.9(3) . . . . ?
N1 C4 C9 C11 3.6(4) . . . . ?
C17 C13 C14 C15 0.2(3) . . . . ?
C18 C13 C14 C15 177.0(2) . . . . ?
Fe1 C13 C14 C15 -60.77(18) . . . . ?
C17 C13 C14 C19 -174.4(3) . . . . ?
C18 C13 C14 C19 2.4(4) . . . . ?
Fe1 C13 C14 C19 124.7(3) . . . . ?
C17 C13 C14 Fe1 60.99(18) . . . . ?
C18 C13 C14 Fe1 -122.3(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C19 C14 C15 C16 173.1(3) . . . . ?
Fe1 C14 C15 C16 -62.16(18) . . . . ?
C13 C14 C15 C20 -176.9(3) . . . . ?
C19 C14 C15 C20 -2.3(4) . . . . ?
Fe1 C14 C15 C20 122.5(3) . . . . ?
C13 C14 C15 Fe1 60.67(17) . . . . ?
C19 C14 C15 Fe1 -124.7(3) . . . . ?
C14 C15 C16 C17 2.2(3) . . . . ?
C20 C15 C16 C17 177.5(3) . . . . ?
Fe1 C15 C16 C17 -58.41(19) . . . . ?
C14 C15 C16 C21 -174.9(3) . . . . ?
C20 C15 C16 C21 0.3(5) . . . . ?
Fe1 C15 C16 C21 124.5(3) . . . . ?
C14 C15 C16 Fe1 60.60(17) . . . . ?
C20 C15 C16 Fe1 -124.1(3) . . . . ?
C15 C16 C17 C13 -2.1(3) . . . . ?
C21 C16 C17 C13 175.1(3) . . . . ?
Fe1 C16 C17 C13 -60.25(18) . . . . ?
C15 C16 C17 C22 -177.5(3) . . . . ?
C21 C16 C17 C22 -0.4(5) . . . . ?
Fe1 C16 C17 C22 124.3(3) . . . . ?
C15 C16 C17 Fe1 58.20(18) . . . . ?
C21 C16 C17 Fe1 -124.6(3) . . . . ?
C14 C13 C17 C16 1.1(3) . . . . ?
C18 C13 C17 C16 -175.6(3) . . . . ?
Fe1 C13 C17 C16 61.64(18) . . . . ?
C14 C13 C17 C22 176.5(3) . . . . ?
C18 C13 C17 C22 -0.2(5) . . . . ?
Fe1 C13 C17 C22 -122.9(3) . . . . ?
C14 C13 C17 Fe1 -60.52(18) . . . . ?
C18 C13 C17 Fe1 122.8(3) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_tara13
_database_code_depnum_ccdc_archive 'CCDC 1527942'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H49 Fe Ge N O Si3'
_chemical_formula_weight         604.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. The initial checkcif.report recommended to remove reflections seriously effected by the beamstop from the final refinement( Alert-B level).  According to this comment, those reflections (Error/esd > 10) were removed: (h,k,l) = (0,2,0), (0,1,2), (0,0,2), (0,1,1), (1,1,0). 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4986(4)
_cell_length_b                   18.5971(10)
_cell_length_c                   20.0553(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.5527(11)
_cell_angle_gamma                90
_cell_volume                     3116.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    60338
_cell_measurement_theta_min      1.03
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.564
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            42629
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.422
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7068
_reflns_number_gt                6218
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7068
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.32658(5) 0.80966(2) 0.45707(2) 0.01853(13) Uani 1 1 d . . . . .
Ge1 Ge 0.33425(3) 0.71713(2) 0.37445(2) 0.02007(12) Uani 1 1 d . . . . .
Si1 Si 0.10793(10) 0.58313(5) 0.40585(4) 0.0266(2) Uani 1 1 d . . . . .
Si2 Si 0.33367(10) 0.57131(5) 0.30127(4) 0.0246(2) Uani 1 1 d . . . . .
Si3 Si 0.02722(10) 0.66800(5) 0.26959(4) 0.0260(2) Uani 1 1 d . . . . .
O1 O 0.0138(3) 0.78207(14) 0.48861(14) 0.0396(6) Uani 1 1 d . . . . .
N1 N 0.4548(3) 0.74914(13) 0.52913(12) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.1399(4) 0.78786(16) 0.47512(16) 0.0270(6) Uani 1 1 d . . . . .
C2 C 0.1913(3) 0.63210(15) 0.33750(13) 0.0203(5) Uani 1 1 d . . . . .
C3 C 0.6021(4) 0.72453(16) 0.52465(16) 0.0278(6) Uani 1 1 d . . . . .
H1 H 0.639986 0.731725 0.483428 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6999(5) 0.68955(19) 0.57690(18) 0.0368(8) Uani 1 1 d . . . . .
H2 H 0.802459 0.672984 0.571317 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6487(5) 0.6788(2) 0.63694(18) 0.0437(9) Uani 1 1 d . . . . .
H3 H 0.714450 0.654665 0.673563 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4993(5) 0.7037(2) 0.64298(17) 0.0419(9) Uani 1 1 d . . . . .
H4 H 0.461023 0.697226 0.684196 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4053(4) 0.73834(18) 0.58879(16) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.302434 0.755105 0.593629 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4989(4) 0.89275(16) 0.48808(15) 0.0252(6) Uani 1 1 d . . . . .
C9 C 0.3446(4) 0.91451(15) 0.49781(15) 0.0250(6) Uani 1 1 d . . . . .
C10 C 0.2423(4) 0.91360(16) 0.43238(15) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.3343(3) 0.89043(16) 0.38411(14) 0.0237(6) Uani 1 1 d . . . . .
C12 C 0.4945(3) 0.87578(16) 0.41888(15) 0.0244(6) Uani 1 1 d . . . . .
C13 C 0.6445(4) 0.89139(19) 0.54407(19) 0.0389(8) Uani 1 1 d . . . . .
H6 H 0.683634 0.940554 0.553735 0.058 Uiso 1 1 calc R U . . .
H7 H 0.728593 0.862323 0.529762 0.058 Uiso 1 1 calc R U . . .
H8 H 0.615709 0.870419 0.585029 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2996(5) 0.93944(19) 0.56228(17) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.363531 0.913631 0.600499 0.059 Uiso 1 1 calc R U . . .
H10 H 0.185748 0.929934 0.561136 0.059 Uiso 1 1 calc R U . . .
H11 H 0.319988 0.991174 0.567657 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0729(4) 0.93964(19) 0.41684(19) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.071408 0.990656 0.404512 0.054 Uiso 1 1 calc R U . . .
H13 H 0.023240 0.933420 0.456879 0.054 Uiso 1 1 calc R U . . .
H14 H 0.013127 0.911885 0.378952 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2819(5) 0.89536(19) 0.30825(16) 0.0362(8) Uani 1 1 d . . . . .
H15 H 0.166433 0.886747 0.296335 0.054 Uiso 1 1 calc R U . . .
H16 H 0.338907 0.859156 0.286265 0.054 Uiso 1 1 calc R U . . .
H17 H 0.306432 0.943395 0.292827 0.054 Uiso 1 1 calc R U . . .
H18 H 0.508(4) 0.677(2) 0.3954(18) 0.036(10) Uiso 1 1 d . . . . .
C17 C 0.6332(4) 0.85504(19) 0.38606(19) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.597680 0.819731 0.350177 0.053 Uiso 1 1 calc R U . . .
H20 H 0.718085 0.834014 0.420151 0.053 Uiso 1 1 calc R U . . .
H21 H 0.674242 0.897824 0.366423 0.053 Uiso 1 1 calc R U . . .
C18 C -0.0856(4) 0.6200(2) 0.42414(17) 0.0393(8) Uani 1 1 d . . . . .
H22 H -0.118419 0.592109 0.460749 0.059 Uiso 1 1 calc R U . . .
H23 H -0.168379 0.616555 0.383249 0.059 Uiso 1 1 calc R U . . .
H24 H -0.070839 0.670417 0.437953 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2521(5) 0.5841(2) 0.48814(17) 0.0425(9) Uani 1 1 d . . . . .
H25 H 0.360322 0.574593 0.479893 0.064 Uiso 1 1 calc R U . . .
H26 H 0.222137 0.546980 0.518137 0.064 Uiso 1 1 calc R U . . .
H27 H 0.249547 0.631365 0.509588 0.064 Uiso 1 1 calc R U . . .
C20 C 0.0581(5) 0.48627(19) 0.38374(18) 0.0383(8) Uani 1 1 d . . . . .
H28 H 0.155525 0.460674 0.378045 0.057 Uiso 1 1 calc R U . . .
H29 H -0.020397 0.483989 0.341394 0.057 Uiso 1 1 calc R U . . .
H30 H 0.013147 0.463795 0.420296 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4658(4) 0.6196(2) 0.25049(17) 0.0341(7) Uani 1 1 d . . . . .
H31 H 0.544914 0.648407 0.280938 0.051 Uiso 1 1 calc R U . . .
H32 H 0.400457 0.651279 0.217394 0.051 Uiso 1 1 calc R U . . .
H33 H 0.521145 0.584456 0.226626 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4744(4) 0.5197(2) 0.3677(2) 0.0406(8) Uani 1 1 d . . . . .
H34 H 0.552333 0.493729 0.346253 0.061 Uiso 1 1 calc R U . . .
H35 H 0.413372 0.485229 0.389820 0.061 Uiso 1 1 calc R U . . .
H36 H 0.530808 0.553150 0.401600 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2292(4) 0.5020(2) 0.23991(18) 0.0382(8) Uani 1 1 d . . . . .
H37 H 0.307428 0.466753 0.229984 0.057 Uiso 1 1 calc R U . . .
H38 H 0.178643 0.525782 0.197790 0.057 Uiso 1 1 calc R U . . .
H39 H 0.147159 0.477511 0.260091 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0953(5) 0.7010(2) 0.19086(16) 0.0404(9) Uani 1 1 d . . . . .
H40 H 0.003485 0.720272 0.159117 0.061 Uiso 1 1 calc R U . . .
H41 H 0.142536 0.661091 0.169456 0.061 Uiso 1 1 calc R U . . .
H42 H 0.175474 0.738998 0.202998 0.061 Uiso 1 1 calc R U . . .
C25 C -0.1276(4) 0.5983(2) 0.23738(19) 0.0428(9) Uani 1 1 d . . . . .
H43 H -0.174478 0.579893 0.275171 0.064 Uiso 1 1 calc R U . . .
H44 H -0.077431 0.558608 0.216799 0.064 Uiso 1 1 calc R U . . .
H45 H -0.211808 0.619844 0.203331 0.064 Uiso 1 1 calc R U . . .
C26 C -0.0748(4) 0.7468(2) 0.30049(18) 0.0373(8) Uani 1 1 d . . . . .
H46 H -0.108063 0.734460 0.343342 0.056 Uiso 1 1 calc R U . . .
H47 H -0.169044 0.759727 0.266685 0.056 Uiso 1 1 calc R U . . .
H48 H -0.000755 0.787672 0.307690 0.056 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 C1 1.738(3) . ?
Fe1 N1 1.992(2) . ?
Fe1 C10 2.089(3) . ?
Fe1 C11 2.106(3) . ?
Fe1 C9 2.109(3) . ?
Fe1 C12 2.130(3) . ?
Fe1 C8 2.141(3) . ?
Fe1 Ge1 2.3979(5) . ?
Ge1 C2 2.048(3) . ?
Ge1 H18 1.64(4) . ?
Si1 C19 1.867(4) . ?
Si1 C18 1.878(4) . ?
Si1 C20 1.885(4) . ?
Si1 C2 1.888(3) . ?
Si2 C21 1.878(3) . ?
Si2 C22 1.883(4) . ?
Si2 C23 1.888(3) . ?
Si2 C2 1.895(3) . ?
Si3 C26 1.866(4) . ?
Si3 C25 1.876(4) . ?
Si3 C24 1.882(4) . ?
Si3 C2 1.884(3) . ?
O1 C1 1.157(4) . ?
N1 C3 1.351(4) . ?
N1 C7 1.354(4) . ?
C3 C4 1.376(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.368(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.377(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H4 0.9500 . ?
C7 H5 0.9500 . ?
C8 C12 1.417(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.511(4) . ?
C9 C10 1.435(4) . ?
C9 C14 1.488(4) . ?
C10 C11 1.418(4) . ?
C10 C15 1.497(4) . ?
C11 C12 1.438(4) . ?
C11 C16 1.508(4) . ?
C12 C17 1.502(4) . ?
C13 H6 0.9800 . ?
C13 H7 0.9800 . ?
C13 H8 0.9800 . ?
C14 H9 0.9800 . ?
C14 H10 0.9800 . ?
C14 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C15 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C16 H17 0.9800 . ?
C17 H19 0.9800 . ?
C17 H20 0.9800 . ?
C17 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C18 H24 0.9800 . ?
C19 H25 0.9800 . ?
C19 H26 0.9800 . ?
C19 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C20 H30 0.9800 . ?
C21 H31 0.9800 . ?
C21 H32 0.9800 . ?
C21 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
C22 H36 0.9800 . ?
C23 H37 0.9800 . ?
C23 H38 0.9800 . ?
C23 H39 0.9800 . ?
C24 H40 0.9800 . ?
C24 H41 0.9800 . ?
C24 H42 0.9800 . ?
C25 H43 0.9800 . ?
C25 H44 0.9800 . ?
C25 H45 0.9800 . ?
C26 H46 0.9800 . ?
C26 H47 0.9800 . ?
C26 H48 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
C1 Fe1 N1 96.67(13) . . ?
C1 Fe1 C10 88.79(13) . . ?
N1 Fe1 C10 144.41(11) . . ?
C1 Fe1 C11 117.17(13) . . ?
N1 Fe1 C11 145.54(11) . . ?
C10 Fe1 C11 39.51(12) . . ?
C1 Fe1 C9 98.01(13) . . ?
N1 Fe1 C9 104.49(11) . . ?
C10 Fe1 C9 39.98(12) . . ?
C11 Fe1 C9 66.45(11) . . ?
C1 Fe1 C12 155.05(13) . . ?
N1 Fe1 C12 105.87(11) . . ?
C10 Fe1 C12 66.66(12) . . ?
C11 Fe1 C12 39.67(11) . . ?
C9 Fe1 C12 66.39(12) . . ?
C1 Fe1 C8 135.19(13) . . ?
N1 Fe1 C8 86.72(11) . . ?
C10 Fe1 C8 65.65(11) . . ?
C11 Fe1 C8 65.20(11) . . ?
C9 Fe1 C8 39.01(12) . . ?
C12 Fe1 C8 38.75(12) . . ?
C1 Fe1 Ge1 96.77(10) . . ?
N1 Fe1 Ge1 90.88(7) . . ?
C10 Fe1 Ge1 123.48(9) . . ?
C11 Fe1 Ge1 91.35(8) . . ?
C9 Fe1 Ge1 157.21(8) . . ?
C12 Fe1 Ge1 93.50(8) . . ?
C8 Fe1 Ge1 127.93(9) . . ?
C2 Ge1 Fe1 135.61(8) . . ?
C2 Ge1 H18 100.9(13) . . ?
Fe1 Ge1 H18 106.6(13) . . ?
C19 Si1 C18 106.27(17) . . ?
C19 Si1 C20 107.49(17) . . ?
C18 Si1 C20 103.14(17) . . ?
C19 Si1 C2 111.35(15) . . ?
C18 Si1 C2 115.10(15) . . ?
C20 Si1 C2 112.84(14) . . ?
C21 Si2 C22 105.21(17) . . ?
C21 Si2 C23 103.29(16) . . ?
C22 Si2 C23 105.96(18) . . ?
C21 Si2 C2 114.19(14) . . ?
C22 Si2 C2 113.60(15) . . ?
C23 Si2 C2 113.58(14) . . ?
C26 Si3 C25 108.56(18) . . ?
C26 Si3 C24 104.78(17) . . ?
C25 Si3 C24 103.94(18) . . ?
C26 Si3 C2 111.45(14) . . ?
C25 Si3 C2 112.56(16) . . ?
C24 Si3 C2 114.93(15) . . ?
C3 N1 C7 116.7(3) . . ?
C3 N1 Fe1 122.3(2) . . ?
C7 N1 Fe1 120.5(2) . . ?
O1 C1 Fe1 171.8(3) . . ?
Si3 C2 Si1 111.66(14) . . ?
Si3 C2 Si2 111.97(14) . . ?
Si1 C2 Si2 109.97(15) . . ?
Si3 C2 Ge1 107.41(14) . . ?
Si1 C2 Ge1 112.72(13) . . ?
Si2 C2 Ge1 102.79(13) . . ?
N1 C3 C4 123.2(3) . . ?
N1 C3 H1 118.4 . . ?
C4 C3 H1 118.4 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H2 120.2 . . ?
C3 C4 H2 120.2 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H3 120.8 . . ?
C6 C5 H3 120.8 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H4 120.1 . . ?
C7 C6 H4 120.1 . . ?
N1 C7 C6 122.3(3) . . ?
N1 C7 H5 118.8 . . ?
C6 C7 H5 118.8 . . ?
C12 C8 C9 109.8(2) . . ?
C12 C8 C13 126.5(3) . . ?
C9 C8 C13 123.6(3) . . ?
C12 C8 Fe1 70.18(17) . . ?
C9 C8 Fe1 69.25(17) . . ?
C13 C8 Fe1 128.8(2) . . ?
C8 C9 C10 106.9(3) . . ?
C8 C9 C14 126.8(3) . . ?
C10 C9 C14 126.1(3) . . ?
C8 C9 Fe1 71.74(17) . . ?
C10 C9 Fe1 69.27(16) . . ?
C14 C9 Fe1 127.8(2) . . ?
C11 C10 C9 108.1(3) . . ?
C11 C10 C15 125.8(3) . . ?
C9 C10 C15 125.8(3) . . ?
C11 C10 Fe1 70.90(17) . . ?
C9 C10 Fe1 70.75(16) . . ?
C15 C10 Fe1 128.6(2) . . ?
C10 C11 C12 108.5(2) . . ?
C10 C11 C16 124.9(3) . . ?
C12 C11 C16 125.4(3) . . ?
C10 C11 Fe1 69.59(16) . . ?
C12 C11 Fe1 71.05(16) . . ?
C16 C11 Fe1 134.7(2) . . ?
C8 C12 C11 106.6(3) . . ?
C8 C12 C17 127.2(3) . . ?
C11 C12 C17 125.9(3) . . ?
C8 C12 Fe1 71.07(17) . . ?
C11 C12 Fe1 69.28(16) . . ?
C17 C12 Fe1 129.8(2) . . ?
C8 C13 H6 109.5 . . ?
C8 C13 H7 109.5 . . ?
H6 C13 H7 109.5 . . ?
C8 C13 H8 109.5 . . ?
H6 C13 H8 109.5 . . ?
H7 C13 H8 109.5 . . ?
C9 C14 H9 109.5 . . ?
C9 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
C9 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C10 C15 H12 109.5 . . ?
C10 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
C10 C15 H14 109.5 . . ?
H12 C15 H14 109.5 . . ?
H13 C15 H14 109.5 . . ?
C11 C16 H15 109.5 . . ?
C11 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C11 C16 H17 109.5 . . ?
H15 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
C12 C17 H19 109.5 . . ?
C12 C17 H20 109.5 . . ?
H19 C17 H20 109.5 . . ?
C12 C17 H21 109.5 . . ?
H19 C17 H21 109.5 . . ?
H20 C17 H21 109.5 . . ?
Si1 C18 H22 109.5 . . ?
Si1 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
Si1 C18 H24 109.5 . . ?
H22 C18 H24 109.5 . . ?
H23 C18 H24 109.5 . . ?
Si1 C19 H25 109.5 . . ?
Si1 C19 H26 109.5 . . ?
H25 C19 H26 109.5 . . ?
Si1 C19 H27 109.5 . . ?
H25 C19 H27 109.5 . . ?
H26 C19 H27 109.5 . . ?
Si1 C20 H28 109.5 . . ?
Si1 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
Si1 C20 H30 109.5 . . ?
H28 C20 H30 109.5 . . ?
H29 C20 H30 109.5 . . ?
Si2 C21 H31 109.5 . . ?
Si2 C21 H32 109.5 . . ?
H31 C21 H32 109.5 . . ?
Si2 C21 H33 109.5 . . ?
H31 C21 H33 109.5 . . ?
H32 C21 H33 109.5 . . ?
Si2 C22 H34 109.5 . . ?
Si2 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
Si2 C22 H36 109.5 . . ?
H34 C22 H36 109.5 . . ?
H35 C22 H36 109.5 . . ?
Si2 C23 H37 109.5 . . ?
Si2 C23 H38 109.5 . . ?
H37 C23 H38 109.5 . . ?
Si2 C23 H39 109.5 . . ?
H37 C23 H39 109.5 . . ?
H38 C23 H39 109.5 . . ?
Si3 C24 H40 109.5 . . ?
Si3 C24 H41 109.5 . . ?
H40 C24 H41 109.5 . . ?
Si3 C24 H42 109.5 . . ?
H40 C24 H42 109.5 . . ?
H41 C24 H42 109.5 . . ?
Si3 C25 H43 109.5 . . ?
Si3 C25 H44 109.5 . . ?
H43 C25 H44 109.5 . . ?
Si3 C25 H45 109.5 . . ?
H43 C25 H45 109.5 . . ?
H44 C25 H45 109.5 . . ?
Si3 C26 H46 109.5 . . ?
Si3 C26 H47 109.5 . . ?
H46 C26 H47 109.5 . . ?
Si3 C26 H48 109.5 . . ?
H46 C26 H48 109.5 . . ?
H47 C26 H48 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
C26 Si3 C2 Si1 72.8(2) . . . . ?
C25 Si3 C2 Si1 -49.5(2) . . . . ?
C24 Si3 C2 Si1 -168.21(17) . . . . ?
C26 Si3 C2 Si2 -163.42(17) . . . . ?
C25 Si3 C2 Si2 74.34(19) . . . . ?
C24 Si3 C2 Si2 -44.4(2) . . . . ?
C26 Si3 C2 Ge1 -51.28(19) . . . . ?
C25 Si3 C2 Ge1 -173.53(14) . . . . ?
C24 Si3 C2 Ge1 67.7(2) . . . . ?
C19 Si1 C2 Si3 -154.34(17) . . . . ?
C18 Si1 C2 Si3 -33.3(2) . . . . ?
C20 Si1 C2 Si3 84.68(19) . . . . ?
C19 Si1 C2 Si2 80.73(19) . . . . ?
C18 Si1 C2 Si2 -158.26(15) . . . . ?
C20 Si1 C2 Si2 -40.3(2) . . . . ?
C19 Si1 C2 Ge1 -33.3(2) . . . . ?
C18 Si1 C2 Ge1 87.69(18) . . . . ?
C20 Si1 C2 Ge1 -154.30(17) . . . . ?
C21 Si2 C2 Si3 70.82(19) . . . . ?
C22 Si2 C2 Si3 -168.50(16) . . . . ?
C23 Si2 C2 Si3 -47.3(2) . . . . ?
C21 Si2 C2 Si1 -164.43(14) . . . . ?
C22 Si2 C2 Si1 -43.8(2) . . . . ?
C23 Si2 C2 Si1 77.46(19) . . . . ?
C21 Si2 C2 Ge1 -44.17(17) . . . . ?
C22 Si2 C2 Ge1 76.50(18) . . . . ?
C23 Si2 C2 Ge1 -162.28(15) . . . . ?
C7 N1 C3 C4 0.4(5) . . . . ?
Fe1 N1 C3 C4 172.5(2) . . . . ?
N1 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C3 N1 C7 C6 -0.2(5) . . . . ?
Fe1 N1 C7 C6 -172.4(3) . . . . ?
C5 C6 C7 N1 -0.2(6) . . . . ?
C12 C8 C9 C10 -2.1(3) . . . . ?
C13 C8 C9 C10 175.7(3) . . . . ?
Fe1 C8 C9 C10 -60.7(2) . . . . ?
C12 C8 C9 C14 -177.5(3) . . . . ?
C13 C8 C9 C14 0.4(5) . . . . ?
Fe1 C8 C9 C14 124.0(3) . . . . ?
C12 C8 C9 Fe1 58.6(2) . . . . ?
C13 C8 C9 Fe1 -123.6(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C14 C9 C10 C11 176.3(3) . . . . ?
Fe1 C9 C10 C11 -61.4(2) . . . . ?
C8 C9 C10 C15 -173.5(3) . . . . ?
C14 C9 C10 C15 1.9(5) . . . . ?
Fe1 C9 C10 C15 124.2(3) . . . . ?
C8 C9 C10 Fe1 62.3(2) . . . . ?
C14 C9 C10 Fe1 -122.3(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C15 C10 C11 C12 175.0(3) . . . . ?
Fe1 C10 C11 C12 -60.6(2) . . . . ?
C9 C10 C11 C16 -167.7(3) . . . . ?
C15 C10 C11 C16 6.6(5) . . . . ?
Fe1 C10 C11 C16 131.0(3) . . . . ?
C9 C10 C11 Fe1 61.3(2) . . . . ?
C15 C10 C11 Fe1 -124.3(3) . . . . ?
C9 C8 C12 C11 2.5(3) . . . . ?
C13 C8 C12 C11 -175.3(3) . . . . ?
Fe1 C8 C12 C11 60.5(2) . . . . ?
C9 C8 C12 C17 175.9(3) . . . . ?
C13 C8 C12 C17 -1.9(5) . . . . ?
Fe1 C8 C12 C17 -126.2(3) . . . . ?
C9 C8 C12 Fe1 -58.0(2) . . . . ?
C13 C8 C12 Fe1 124.2(3) . . . . ?
C10 C11 C12 C8 -1.9(3) . . . . ?
C16 C11 C12 C8 166.4(3) . . . . ?
Fe1 C11 C12 C8 -61.7(2) . . . . ?
C10 C11 C12 C17 -175.4(3) . . . . ?
C16 C11 C12 C17 -7.1(5) . . . . ?
Fe1 C11 C12 C17 124.9(3) . . . . ?
C10 C11 C12 Fe1 59.7(2) . . . . ?
C16 C11 C12 Fe1 -131.9(3) . . . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_tara3b
_database_code_depnum_ccdc_archive 'CCDC 1527943'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C31 H55 Fe Ge N O Si3), 0.5 (C7H8)'
_chemical_formula_sum            'C34.50 H59 Fe Ge N O Si3'
_chemical_formula_weight         716.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   32.8319(14)
_cell_length_b                   12.2428(5)
_cell_length_c                   20.4141(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.345(2)
_cell_angle_gamma                90
_cell_volume                     7742.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5516
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.269
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            55443
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8863
_reflns_number_gt                6985
_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.
The initial checkcif.report recommended to remove reflections seriously effected by the beamstop from the final refinement( Alert-B level).  According to this comment, those reflections (Error/esd > 10) were removed: (h,k,l) = (2,0,0), (1,1,0).  
;

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+57.6127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8863
_refine_ls_number_parameters     431
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.009
_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
Ge1 Ge 0.17123(2) 0.28909(4) 0.22098(2) 0.01719(16) Uani 0.955(3) 1 d . . . A 1
Fe1 Fe 0.16375(2) 0.25499(5) 0.10147(3) 0.01949(17) Uani 1 1 d . . . . .
Si1 Si 0.09796(4) 0.38258(11) 0.27530(7) 0.0258(3) Uani 1 1 d . . . . .
Si2 Si 0.17613(4) 0.25074(11) 0.37332(6) 0.0233(3) Uani 1 1 d . . . . .
Si3 Si 0.10250(5) 0.12983(12) 0.26080(7) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.14215(12) 0.3982(3) 0.08466(19) 0.0227(8) Uani 1 1 d . . . . .
C1 C 0.12693(15) 0.4833(4) 0.0730(2) 0.0235(10) Uani 1 1 d . . . . .
C2 C 0.13429(14) 0.2605(4) 0.2833(2) 0.0218(9) Uani 1 1 d . . . . .
C3 C 0.11268(16) 0.1953(4) 0.0752(3) 0.0307(11) Uani 1 1 d . . . . .
C4 C 0.10472(15) 0.5853(4) 0.0575(2) 0.0220(9) Uani 1 1 d . . . . .
C5 C 0.12276(15) 0.6797(4) 0.0941(2) 0.0250(10) Uani 1 1 d . . . . .
C6 C 0.09980(15) 0.7764(4) 0.0772(2) 0.0266(10) Uani 1 1 d . . . . .
H6 H 0.111646 0.840783 0.102315 0.032 Uiso 1 1 calc R U . . .
C7 C 0.06012(15) 0.7825(4) 0.0249(3) 0.0276(10) Uani 1 1 d . . . . .
C8 C 0.04291(15) 0.6866(4) -0.0100(3) 0.0261(10) Uani 1 1 d . . . . .
H8 H 0.015534 0.689507 -0.045527 0.031 Uiso 1 1 calc R U . . .
C9 C 0.06391(15) 0.5877(4) 0.0047(2) 0.0235(10) Uani 1 1 d . . . . .
C10 C 0.16662(18) 0.6766(5) 0.1501(3) 0.0426(14) Uani 1 1 d . . . . .
H10 H 0.188256 0.650891 0.130156 0.064 Uiso 1 1 calc R U . . .
H10A H 0.165678 0.626831 0.187144 0.064 Uiso 1 1 calc R U . . .
H10B H 0.174319 0.750095 0.169191 0.064 Uiso 1 1 calc R U . . .
C11 C 0.03638(19) 0.8889(4) 0.0058(3) 0.0425(14) Uani 1 1 d . . . . .
H11 H 0.044455 0.937268 0.046348 0.064 Uiso 1 1 calc R U . . .
H11A H 0.005216 0.875335 -0.009493 0.064 Uiso 1 1 calc R U . . .
H11B H 0.043980 0.923507 -0.031860 0.064 Uiso 1 1 calc R U . . .
C12 C 0.04550(17) 0.4843(4) -0.0333(3) 0.0318(11) Uani 1 1 d . . . . .
H12 H 0.042544 0.429605 -0.000078 0.048 Uiso 1 1 calc R U . . .
H12A H 0.064846 0.456338 -0.057067 0.048 Uiso 1 1 calc R U . . .
H12B H 0.017087 0.499422 -0.067492 0.048 Uiso 1 1 calc R U . . .
C13 C 0.20935(15) 0.2921(4) 0.0511(2) 0.0246(9) Uani 1 1 d . . . . .
C14 C 0.18227(15) 0.2056(4) 0.0167(2) 0.0275(10) Uani 1 1 d . . . . .
C15 C 0.18813(15) 0.1178(4) 0.0658(2) 0.0253(10) Uani 1 1 d . . . . .
C16 C 0.21857(14) 0.1522(4) 0.1298(2) 0.0239(10) Uani 1 1 d . . . . .
C17 C 0.23115(14) 0.2619(4) 0.1208(2) 0.0245(10) Uani 1 1 d . . . . .
C18 C 0.21443(18) 0.3995(4) 0.0185(3) 0.0368(12) Uani 1 1 d . . . . .
H18 H 0.220650 0.457341 0.053591 0.055 Uiso 1 1 calc R U . . .
H18A H 0.187673 0.416796 -0.019206 0.055 Uiso 1 1 calc R U . . .
H18B H 0.238282 0.394175 -0.000218 0.055 Uiso 1 1 calc R U . . .
C19 C 0.15485(19) 0.2012(5) -0.0587(3) 0.0409(13) Uani 1 1 d . . . . .
H19 H 0.145125 0.275009 -0.075062 0.061 Uiso 1 1 calc R U . . .
H19A H 0.129719 0.154391 -0.064133 0.061 Uiso 1 1 calc R U . . .
H19B H 0.171861 0.171259 -0.085880 0.061 Uiso 1 1 calc R U . . .
C20 C 0.16886(19) 0.0060(4) 0.0492(3) 0.0372(12) Uani 1 1 d . . . . .
H20 H 0.168977 -0.030093 0.092067 0.056 Uiso 1 1 calc R U . . .
H20A H 0.185904 -0.037121 0.027139 0.056 Uiso 1 1 calc R U . . .
H20B H 0.139112 0.012129 0.017415 0.056 Uiso 1 1 calc R U . . .
C21 C 0.23909(17) 0.0806(4) 0.1918(3) 0.0322(11) Uani 1 1 d . . . . .
H21 H 0.219086 0.021881 0.193114 0.048 Uiso 1 1 calc R U . . .
H21A H 0.245834 0.124294 0.234302 0.048 Uiso 1 1 calc R U . . .
H21B H 0.265731 0.048901 0.188426 0.048 Uiso 1 1 calc R U . . .
C22 C 0.26508(16) 0.3270(5) 0.1745(3) 0.0359(12) Uani 1 1 d . . . . .
H22 H 0.293690 0.297250 0.179700 0.054 Uiso 1 1 calc R U . . .
H22A H 0.259933 0.322671 0.219067 0.054 Uiso 1 1 calc R U . . .
H22B H 0.263691 0.403458 0.159704 0.054 Uiso 1 1 calc R U . . .
C23 C 0.05575(17) 0.3613(5) 0.3172(3) 0.0386(13) Uani 1 1 d . . . . .
H23 H 0.037051 0.425795 0.309411 0.058 Uiso 1 1 calc R U . . .
H23A H 0.069712 0.350082 0.367152 0.058 Uiso 1 1 calc R U . . .
H23B H 0.038391 0.297008 0.296861 0.058 Uiso 1 1 calc R U . . .
C24 C 0.12705(19) 0.5102(5) 0.3178(3) 0.0434(14) Uani 1 1 d . . . . .
H24 H 0.140269 0.497841 0.367857 0.065 Uiso 1 1 calc R U . . .
H24A H 0.106439 0.570746 0.309853 0.065 Uiso 1 1 calc R U . . .
H24B H 0.149556 0.528408 0.297899 0.065 Uiso 1 1 calc R U . . .
C25 C 0.06878(17) 0.4192(5) 0.1822(3) 0.0391(13) Uani 1 1 d . . . . .
H25 H 0.051621 0.356651 0.158270 0.059 Uiso 1 1 calc R U . . .
H25A H 0.089825 0.438639 0.159471 0.059 Uiso 1 1 calc R U . . .
H25B H 0.049670 0.481559 0.180149 0.059 Uiso 1 1 calc R U . . .
C26 C 0.20537(17) 0.1165(5) 0.3895(3) 0.0370(12) Uani 1 1 d . . . . .
H26 H 0.227114 0.116722 0.435913 0.056 Uiso 1 1 calc R U . . .
H26A H 0.219564 0.105305 0.354641 0.056 Uiso 1 1 calc R U . . .
H26B H 0.184704 0.057280 0.386245 0.056 Uiso 1 1 calc R U . . .
C27 C 0.22076(16) 0.3557(4) 0.3948(3) 0.0327(11) Uani 1 1 d . . . . .
H27 H 0.239508 0.346159 0.443070 0.049 Uiso 1 1 calc R U . . .
H27A H 0.208195 0.429150 0.388831 0.049 Uiso 1 1 calc R U . . .
H27B H 0.237745 0.346265 0.363783 0.049 Uiso 1 1 calc R U . . .
C28 C 0.15330(17) 0.2703(5) 0.4456(3) 0.0359(12) Uani 1 1 d . . . . .
H28 H 0.175532 0.253736 0.490130 0.054 Uiso 1 1 calc R U . . .
H28A H 0.128638 0.221230 0.438657 0.054 Uiso 1 1 calc R U . . .
H28B H 0.143804 0.346176 0.445766 0.054 Uiso 1 1 calc R U . . .
C29 C 0.04889(17) 0.1422(5) 0.1901(3) 0.0406(13) Uani 1 1 d . . . . .
H29 H 0.052921 0.175533 0.149060 0.061 Uiso 1 1 calc R U . . .
H29A H 0.029642 0.188088 0.206235 0.061 Uiso 1 1 calc R U . . .
H29B H 0.036103 0.069502 0.178187 0.061 Uiso 1 1 calc R U . . .
C30 C 0.13268(19) 0.0207(4) 0.2308(3) 0.0400(13) Uani 1 1 d . . . . .
H30 H 0.115982 -0.047288 0.222627 0.060 Uiso 1 1 calc R U . A 2
H30A H 0.160790 0.008477 0.266593 0.060 Uiso 1 1 calc R U . A 2
H30B H 0.136995 0.044042 0.187683 0.060 Uiso 1 1 calc R U . A 2
C31 C 0.0879(2) 0.0713(5) 0.3355(3) 0.0453(14) Uani 1 1 d . . . . .
H31 H 0.071056 0.124933 0.351292 0.068 Uiso 1 1 calc R U . . .
H31A H 0.114361 0.053667 0.373780 0.068 Uiso 1 1 calc R U . . .
H31B H 0.070793 0.004733 0.320349 0.068 Uiso 1 1 calc R U . . .
C32 C 0.4923(7) 0.2717(11) 0.2060(7) 0.111(7) Uani 0.5 1 d G U P B -1
C33 C 0.5317(5) 0.2578(16) 0.2585(11) 0.135(9) Uani 0.5 1 d G U P B -1
H32 H 0.557788 0.260015 0.247998 0.162 Uiso 0.5 1 calc R U P . .
C34 C 0.5329(5) 0.2405(18) 0.3265(9) 0.157(10) Uani 0.5 1 d G U P B -1
H33 H 0.559840 0.230926 0.362340 0.188 Uiso 0.5 1 calc R U P . .
C35 C 0.4948(6) 0.2372(12) 0.3419(7) 0.107(7) Uani 0.5 1 d G U P B -1
H34 H 0.495587 0.225348 0.388285 0.129 Uiso 0.5 1 calc R U P . .
C36 C 0.4554(5) 0.2511(14) 0.2894(9) 0.099(6) Uani 0.5 1 d G U P B -1
H35 H 0.429282 0.248860 0.299890 0.119 Uiso 0.5 1 calc R U P . .
C37 C 0.4541(5) 0.2684(15) 0.2214(8) 0.124(9) Uani 0.5 1 d G U P B -1
H36 H 0.427229 0.277949 0.185548 0.148 Uiso 0.5 1 calc R U P . .
C38 C 0.4867(12) 0.3043(17) 0.1338(15) 0.165(15) Uani 0.5 1 d . . P B -1
H45 H 0.470476 0.372824 0.123033 0.248 Uiso 0.5 1 calc R U P B -1
H46 H 0.470942 0.247059 0.101922 0.248 Uiso 0.5 1 calc R U P B -1
H47 H 0.515140 0.314516 0.128695 0.248 Uiso 0.5 1 calc R U P B -1
O1 O 0.07945(12) 0.1532(4) 0.0514(2) 0.0517(11) Uani 1 1 d . . . . .
Ge2 Ge 0.1522(3) 0.1786(9) 0.2010(5) 0.025(4) Uani 0.050(2) 1 d . . . A 2
H1A H 0.2149(16) 0.249(4) 0.270(3) 0.030(14) Uiso 1 1 d . . . . .
H1B H 0.1771(17) 0.409(4) 0.233(3) 0.037(15) Uiso 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
Ge1 C2 2.057(4) . ?
Ge1 Fe1 2.4063(8) . ?
Ge1 H1A 1.53(5) . ?
Ge1 H1B 1.49(5) . ?
Fe1 C3 1.743(5) . ?
Fe1 N1 1.880(4) . ?
Fe1 C15 2.093(4) . ?
Fe1 C14 2.103(4) . ?
Fe1 C16 2.114(4) . ?
Fe1 C17 2.117(4) . ?
Fe1 C13 2.127(4) . ?
Fe1 Ge2 2.378(10) . ?
Si1 C23 1.872(5) . ?
Si1 C25 1.878(5) . ?
Si1 C2 1.886(5) . ?
Si1 C24 1.887(6) . ?
Si2 C26 1.877(5) . ?
Si2 C28 1.879(5) . ?
Si2 C27 1.888(5) . ?
Si2 C2 1.899(4) . ?
Si3 C29 1.876(5) . ?
Si3 C2 1.882(5) . ?
Si3 C30 1.882(6) . ?
Si3 C31 1.885(6) . ?
Si3 Ge2 2.415(9) . ?
N1 C1 1.145(6) . ?
C1 C4 1.428(6) . ?
C2 Ge2 2.198(11) . ?
C3 O1 1.158(6) . ?
C3 Ge2 2.473(11) . ?
C4 C5 1.397(7) . ?
C4 C9 1.414(6) . ?
C5 C6 1.385(7) . ?
C5 C10 1.514(7) . ?
C6 C7 1.386(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 C11 1.501(7) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.503(6) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.411(7) . ?
C13 C17 1.414(6) . ?
C13 C18 1.508(7) . ?
C14 C15 1.437(7) . ?
C14 C19 1.505(7) . ?
C15 C16 1.422(7) . ?
C15 C20 1.499(7) . ?
C16 C17 1.434(7) . ?
C16 C21 1.503(7) . ?
C17 C22 1.506(7) . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 Ge2 2.186(12) . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 C38 1.48(3) . ?
C33 C34 1.3900 . ?
C33 H32 0.9500 . ?
C34 C35 1.3900 . ?
C34 H33 0.9500 . ?
C35 C36 1.3900 . ?
C35 H34 0.9500 . ?
C36 C37 1.3900 . ?
C36 H35 0.9500 . ?
C37 H36 0.9500 . ?
C38 H45 0.9800 . ?
C38 H46 0.9800 . ?
C38 H47 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
C2 Ge1 Fe1 135.57(12) . . ?
C2 Ge1 H1A 99.3(19) . . ?
Fe1 Ge1 H1A 111.2(19) . . ?
C2 Ge1 H1B 98(2) . . ?
Fe1 Ge1 H1B 107(2) . . ?
H1A Ge1 H1B 100(3) . . ?
C3 Fe1 N1 93.9(2) . . ?
C3 Fe1 C15 89.8(2) . . ?
N1 Fe1 C15 148.19(18) . . ?
C3 Fe1 C14 97.9(2) . . ?
N1 Fe1 C14 108.22(18) . . ?
C15 Fe1 C14 40.06(19) . . ?
C3 Fe1 C16 118.7(2) . . ?
N1 Fe1 C16 147.22(18) . . ?
C15 Fe1 C16 39.51(18) . . ?
C14 Fe1 C16 66.57(18) . . ?
C3 Fe1 C17 156.1(2) . . ?
N1 Fe1 C17 107.74(18) . . ?
C15 Fe1 C17 66.45(18) . . ?
C14 Fe1 C17 66.17(18) . . ?
C16 Fe1 C17 39.64(18) . . ?
C3 Fe1 C13 134.4(2) . . ?
N1 Fe1 C13 89.78(18) . . ?
C15 Fe1 C13 65.88(19) . . ?
C14 Fe1 C13 38.97(19) . . ?
C16 Fe1 C13 65.65(18) . . ?
C17 Fe1 C13 38.93(17) . . ?
C3 Fe1 Ge2 71.9(3) . . ?
N1 Fe1 Ge2 111.4(3) . . ?
C15 Fe1 Ge2 99.7(3) . . ?
C14 Fe1 Ge2 139.5(3) . . ?
C16 Fe1 Ge2 83.9(3) . . ?
C17 Fe1 Ge2 108.0(3) . . ?
C13 Fe1 Ge2 146.5(3) . . ?
C3 Fe1 Ge1 98.60(16) . . ?
N1 Fe1 Ge1 85.92(12) . . ?
C15 Fe1 Ge1 124.75(14) . . ?
C14 Fe1 Ge1 157.44(13) . . ?
C16 Fe1 Ge1 91.93(12) . . ?
C17 Fe1 Ge1 93.12(12) . . ?
C13 Fe1 Ge1 126.96(13) . . ?
C23 Si1 C25 106.8(2) . . ?
C23 Si1 C2 113.2(2) . . ?
C25 Si1 C2 111.9(2) . . ?
C23 Si1 C24 104.1(3) . . ?
C25 Si1 C24 106.2(3) . . ?
C2 Si1 C24 114.1(2) . . ?
C26 Si2 C28 106.7(2) . . ?
C26 Si2 C27 104.1(3) . . ?
C28 Si2 C27 102.2(2) . . ?
C26 Si2 C2 112.9(2) . . ?
C28 Si2 C2 113.8(2) . . ?
C27 Si2 C2 116.1(2) . . ?
C29 Si3 C2 115.0(2) . . ?
C29 Si3 C30 105.6(3) . . ?
C2 Si3 C30 111.9(2) . . ?
C29 Si3 C31 103.2(3) . . ?
C2 Si3 C31 113.3(2) . . ?
C30 Si3 C31 107.2(3) . . ?
C29 Si3 Ge2 102.1(3) . . ?
C2 Si3 Ge2 60.0(3) . . ?
C30 Si3 Ge2 59.6(3) . . ?
C31 Si3 Ge2 153.9(3) . . ?
C1 N1 Fe1 176.5(4) . . ?
N1 C1 C4 175.5(5) . . ?
Si3 C2 Si1 111.6(2) . . ?
Si3 C2 Si2 110.3(2) . . ?
Si1 C2 Si2 111.5(2) . . ?
Si3 C2 Ge1 112.8(2) . . ?
Si1 C2 Ge1 107.3(2) . . ?
Si2 C2 Ge1 102.9(2) . . ?
Si3 C2 Ge2 72.1(3) . . ?
Si1 C2 Ge2 128.2(3) . . ?
Si2 C2 Ge2 114.9(3) . . ?
O1 C3 Fe1 173.0(4) . . ?
O1 C3 Ge2 119.8(5) . . ?
Fe1 C3 Ge2 66.1(3) . . ?
C5 C4 C9 121.1(4) . . ?
C5 C4 C1 120.7(4) . . ?
C9 C4 C1 118.2(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C10 120.8(5) . . ?
C4 C5 C10 120.8(4) . . ?
C5 C6 C7 122.2(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 117.8(4) . . ?
C6 C7 C11 121.4(5) . . ?
C8 C7 C11 120.7(5) . . ?
C9 C8 C7 122.8(4) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C12 122.8(4) . . ?
C4 C9 C12 119.6(4) . . ?
C5 C10 H10 109.5 . . ?
C5 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C12 H12 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C13 C17 109.2(4) . . ?
C14 C13 C18 125.4(4) . . ?
C17 C13 C18 125.4(4) . . ?
C14 C13 Fe1 69.6(3) . . ?
C17 C13 Fe1 70.1(2) . . ?
C18 C13 Fe1 126.7(3) . . ?
C13 C14 C15 107.4(4) . . ?
C13 C14 C19 126.9(5) . . ?
C15 C14 C19 125.6(5) . . ?
C13 C14 Fe1 71.4(3) . . ?
C15 C14 Fe1 69.6(2) . . ?
C19 C14 Fe1 127.8(4) . . ?
C16 C15 C14 108.1(4) . . ?
C16 C15 C20 126.5(5) . . ?
C14 C15 C20 125.2(5) . . ?
C16 C15 Fe1 71.0(3) . . ?
C14 C15 Fe1 70.3(3) . . ?
C20 C15 Fe1 129.1(3) . . ?
C15 C16 C17 107.7(4) . . ?
C15 C16 C21 125.7(4) . . ?
C17 C16 C21 125.9(4) . . ?
C15 C16 Fe1 69.5(3) . . ?
C17 C16 Fe1 70.3(3) . . ?
C21 C16 Fe1 133.0(3) . . ?
C13 C17 C16 107.6(4) . . ?
C13 C17 C22 126.9(4) . . ?
C16 C17 C22 125.2(4) . . ?
C13 C17 Fe1 70.9(3) . . ?
C16 C17 Fe1 70.1(2) . . ?
C22 C17 Fe1 129.2(3) . . ?
C13 C18 H18 109.5 . . ?
C13 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C19 H19 109.5 . . ?
C14 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C20 H20 109.5 . . ?
C15 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C21 H21 109.5 . . ?
C16 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C22 H22 109.5 . . ?
C17 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C23 H23 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C24 H24 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C25 H25 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C26 H26 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C27 H27 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C28 H28 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C30 Ge2 72.4(3) . . ?
Si3 C30 H30 109.5 . . ?
Ge2 C30 H30 154.5 . . ?
Si3 C30 H30A 109.5 . . ?
Ge2 C30 H30A 93.0 . . ?
H30 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Ge2 C30 H30B 49.3 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C31 H31 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C38 125.3(19) . . ?
C37 C32 C38 114.2(19) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H32 120.0 . . ?
C32 C33 H32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H33 120.0 . . ?
C33 C34 H33 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H34 120.0 . . ?
C34 C35 H34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H35 120.0 . . ?
C37 C36 H35 120.0 . . ?
C35 C36 H32 151(2) . 2_655 ?
C37 C36 H32 31(2) . 2_655 ?
H35 C36 H32 88.6 . 2_655 ?
C36 C37 C32 120.0 . . ?
C36 C37 H36 120.0 . . ?
C32 C37 H36 120.0 . . ?
C36 C37 H32 28(2) . 2_655 ?
C32 C37 H32 147(2) . 2_655 ?
H36 C37 H32 92.5 . 2_655 ?
C32 C38 H45 109.5 . . ?
C32 C38 H46 109.5 . . ?
H45 C38 H46 109.5 . . ?
C32 C38 H47 109.5 . . ?
H45 C38 H47 109.5 . . ?
H46 C38 H47 109.5 . . ?
C30 Ge2 C2 90.7(4) . . ?
C30 Ge2 Fe1 136.9(5) . . ?
C2 Ge2 Fe1 129.2(5) . . ?
C30 Ge2 Si3 48.0(2) . . ?
C2 Ge2 Si3 47.9(2) . . ?
Fe1 Ge2 Si3 148.7(4) . . ?
C30 Ge2 C3 105.2(4) . . ?
C2 Ge2 C3 125.1(5) . . ?
Fe1 Ge2 C3 42.1(2) . . ?
Si3 Ge2 C3 109.6(4) . . ?

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
C29 Si3 C2 Si1 34.8(3) . . . . ?
C30 Si3 C2 Si1 155.3(2) . . . . ?
C31 Si3 C2 Si1 -83.5(3) . . . . ?
Ge2 Si3 C2 Si1 124.8(4) . . . . ?
C29 Si3 C2 Si2 159.5(2) . . . . ?
C30 Si3 C2 Si2 -80.1(3) . . . . ?
C31 Si3 C2 Si2 41.2(3) . . . . ?
Ge2 Si3 C2 Si2 -110.6(4) . . . . ?
C29 Si3 C2 Ge1 -86.1(3) . . . . ?
C30 Si3 C2 Ge1 34.4(3) . . . . ?
C31 Si3 C2 Ge1 155.6(3) . . . . ?
C29 Si3 C2 Ge2 -89.9(3) . . . . ?
C30 Si3 C2 Ge2 30.5(4) . . . . ?
C31 Si3 C2 Ge2 151.8(4) . . . . ?
C23 Si1 C2 Si3 46.6(3) . . . . ?
C25 Si1 C2 Si3 -74.1(3) . . . . ?
C24 Si1 C2 Si3 165.4(3) . . . . ?
C23 Si1 C2 Si2 -77.3(3) . . . . ?
C25 Si1 C2 Si2 162.0(3) . . . . ?
C24 Si1 C2 Si2 41.4(3) . . . . ?
C23 Si1 C2 Ge1 170.7(2) . . . . ?
C25 Si1 C2 Ge1 50.0(3) . . . . ?
C24 Si1 C2 Ge1 -70.6(3) . . . . ?
C23 Si1 C2 Ge2 130.4(4) . . . . ?
C25 Si1 C2 Ge2 9.8(5) . . . . ?
C24 Si1 C2 Ge2 -110.8(5) . . . . ?
C26 Si2 C2 Si3 43.5(3) . . . . ?
C28 Si2 C2 Si3 -78.3(3) . . . . ?
C27 Si2 C2 Si3 163.5(2) . . . . ?
C26 Si2 C2 Si1 168.2(2) . . . . ?
C28 Si2 C2 Si1 46.4(3) . . . . ?
C27 Si2 C2 Si1 -71.8(3) . . . . ?
C26 Si2 C2 Ge1 -77.1(3) . . . . ?
C28 Si2 C2 Ge1 161.1(2) . . . . ?
C27 Si2 C2 Ge1 42.9(3) . . . . ?
C26 Si2 C2 Ge2 -35.6(4) . . . . ?
C28 Si2 C2 Ge2 -157.4(4) . . . . ?
C27 Si2 C2 Ge2 84.4(4) . . . . ?
N1 Fe1 C3 Ge2 -111.3(3) . . . . ?
C15 Fe1 C3 Ge2 100.3(3) . . . . ?
C14 Fe1 C3 Ge2 139.7(3) . . . . ?
C16 Fe1 C3 Ge2 72.1(3) . . . . ?
C17 Fe1 C3 Ge2 93.6(6) . . . . ?
C13 Fe1 C3 Ge2 155.2(4) . . . . ?
C9 C4 C5 C6 -0.4(7) . . . . ?
C1 C4 C5 C6 -179.7(4) . . . . ?
C9 C4 C5 C10 -179.5(5) . . . . ?
C1 C4 C5 C10 1.1(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C10 C5 C6 C7 178.2(5) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
C5 C6 C7 C11 -178.0(5) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C11 C7 C8 C9 178.6(5) . . . . ?
C7 C8 C9 C4 -0.3(7) . . . . ?
C7 C8 C9 C12 -179.6(5) . . . . ?
C5 C4 C9 C8 1.0(7) . . . . ?
C1 C4 C9 C8 -179.7(4) . . . . ?
C5 C4 C9 C12 -179.7(4) . . . . ?
C1 C4 C9 C12 -0.4(6) . . . . ?
C17 C13 C14 C15 -1.6(5) . . . . ?
C18 C13 C14 C15 178.1(4) . . . . ?
Fe1 C13 C14 C15 -60.6(3) . . . . ?
C17 C13 C14 C19 -177.1(5) . . . . ?
C18 C13 C14 C19 2.6(8) . . . . ?
Fe1 C13 C14 C19 123.9(5) . . . . ?
C17 C13 C14 Fe1 59.1(3) . . . . ?
C18 C13 C14 Fe1 -121.2(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C19 C14 C15 C16 176.1(5) . . . . ?
Fe1 C14 C15 C16 -61.3(3) . . . . ?
C13 C14 C15 C20 -173.6(4) . . . . ?
C19 C14 C15 C20 1.9(8) . . . . ?
Fe1 C14 C15 C20 124.5(5) . . . . ?
C13 C14 C15 Fe1 61.8(3) . . . . ?
C19 C14 C15 Fe1 -122.6(5) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C20 C15 C16 C17 174.8(4) . . . . ?
Fe1 C15 C16 C17 -60.2(3) . . . . ?
C14 C15 C16 C21 -170.2(4) . . . . ?
C20 C15 C16 C21 3.8(7) . . . . ?
Fe1 C15 C16 C21 128.8(5) . . . . ?
C14 C15 C16 Fe1 60.9(3) . . . . ?
C20 C15 C16 Fe1 -125.1(5) . . . . ?
C14 C13 C17 C16 2.0(5) . . . . ?
C18 C13 C17 C16 -177.6(4) . . . . ?
Fe1 C13 C17 C16 60.8(3) . . . . ?
C14 C13 C17 C22 176.0(4) . . . . ?
C18 C13 C17 C22 -3.7(8) . . . . ?
Fe1 C13 C17 C22 -125.3(5) . . . . ?
C14 C13 C17 Fe1 -58.8(3) . . . . ?
C18 C13 C17 Fe1 121.6(5) . . . . ?
C15 C16 C17 C13 -1.7(5) . . . . ?
C21 C16 C17 C13 169.3(4) . . . . ?
Fe1 C16 C17 C13 -61.3(3) . . . . ?
C15 C16 C17 C22 -175.8(4) . . . . ?
C21 C16 C17 C22 -4.8(7) . . . . ?
Fe1 C16 C17 C22 124.6(5) . . . . ?
C15 C16 C17 Fe1 59.6(3) . . . . ?
C21 C16 C17 Fe1 -129.4(4) . . . . ?
C29 Si3 C30 Ge2 95.1(4) . . . . ?
C2 Si3 C30 Ge2 -30.6(3) . . . . ?
C31 Si3 C30 Ge2 -155.4(3) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C38 C32 C33 C34 171.9(15) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C38 C32 C37 C36 -172.7(14) . . . . ?

_refine_diff_density_max         2.026
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_tara6a
_database_code_depnum_ccdc_archive 'CCDC 1527945'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C28 H49 Fe Ge N O2 Si3), 1(C7H8)'
_chemical_formula_sum            'C35 H57 Fe Ge N O2 Si3'
_chemical_formula_weight         736.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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. According to this comment, those reflections were removed: (h,k,l) = (0,1,1), (0,1,0), (0,0,1), (1,1,0). In a unit cell, one molecule of  toluene was contained as a crystal solvent: a half molecule of it was on the corner of the unit cell and the other half molecule of it was on the middle of the C-axis and both of them were disordered in two positions.
;

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

_cell_length_a                   8.6833(7)
_cell_length_b                   12.7710(10)
_cell_length_c                   17.5545(9)
_cell_angle_alpha                77.427(2)
_cell_angle_beta                 86.298(3)
_cell_angle_gamma                80.826(2)
_cell_volume                     1874.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36054
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            brawn
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.315
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_T_max  0.7690
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            26076
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8525
_reflns_number_gt                7525
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'Yadokari-XG 2009'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+1.3738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8525
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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 0.72043(4) 0.78756(2) 0.30815(2) 0.02531(8) Uani 1 1 d . . . . .
Ge1 Ge 0.80082(3) 0.64031(2) 0.25104(2) 0.02630(7) Uani 1 1 d . . . . .
O1 O 0.7972(2) 0.72677(13) 0.14574(9) 0.0367(4) Uani 1 1 d . . . . .
C1 C 0.7144(3) 0.82017(18) 0.13973(14) 0.0336(5) Uani 1 1 d . . . . .
H1 H 0.690699 0.861174 0.088754 0.040 Uiso 1 1 calc R U . . .
N1 N 0.6606(2) 0.86262(15) 0.19837(11) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.5632(3) 0.96495(18) 0.17835(14) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.4279(3) 0.9847(2) 0.22109(16) 0.0382(5) Uani 1 1 d . . . . .
H3 H 0.400574 0.930922 0.264174 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3313(3) 1.0830(2) 0.20135(19) 0.0485(7) Uani 1 1 d . . . . .
H4 H 0.236941 1.095548 0.230732 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3690(4) 1.1632(2) 0.1400(2) 0.0517(7) Uani 1 1 d . . . . .
H5 H 0.301916 1.230505 0.127095 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5044(4) 1.1441(2) 0.09818(18) 0.0499(7) Uani 1 1 d . . . . .
H6 H 0.531811 1.198706 0.055707 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6026(3) 1.0462(2) 0.11672(16) 0.0408(6) Uani 1 1 d . . . . .
H7 H 0.697198 1.034419 0.087345 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5418(3) 0.75403(18) 0.34554(13) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.4270(2) 0.73490(16) 0.37810(11) 0.0444(4) Uani 1 1 d . . . . .
C9 C 0.8405(3) 0.91864(18) 0.31399(14) 0.0313(5) Uani 1 1 d . . . . .
C10 C 0.7377(3) 0.8989(2) 0.37847(15) 0.0363(5) Uani 1 1 d . . . . .
C11 C 0.7838(3) 0.7893(2) 0.41962(14) 0.0405(6) Uani 1 1 d . . . . .
C12 C 0.9140(3) 0.7440(2) 0.37977(15) 0.0391(6) Uani 1 1 d . . . . .
C13 C 0.8466(4) 1.0247(2) 0.25895(18) 0.0477(7) Uani 1 1 d . . . . .
H13 H 0.742134 1.067504 0.255227 0.072 Uiso 1 1 calc R U . . .
H13A H 0.883261 1.012094 0.207263 0.072 Uiso 1 1 calc R U . . .
H13B H 0.918501 1.064257 0.278152 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6153(4) 0.9801(3) 0.4038(2) 0.0577(9) Uani 1 1 d . . . . .
H14 H 0.661670 1.020547 0.435579 0.086 Uiso 1 1 calc R U . . .
H14A H 0.534146 0.943135 0.434758 0.086 Uiso 1 1 calc R U . . .
H14B H 0.569057 1.030509 0.357792 0.086 Uiso 1 1 calc R U . . .
C15 C 0.7158(5) 0.7367(3) 0.49631(16) 0.0701(11) Uani 1 1 d . . . . .
H15 H 0.723425 0.658591 0.499135 0.105 Uiso 1 1 calc R U . . .
H15A H 0.605984 0.768187 0.501052 0.105 Uiso 1 1 calc R U . . .
H15B H 0.773616 0.748979 0.538924 0.105 Uiso 1 1 calc R U . . .
C16 C 1.0175(4) 0.6392(3) 0.4091(2) 0.0642(10) Uani 1 1 d . . . . .
H16 H 1.109424 0.653616 0.432385 0.096 Uiso 1 1 calc R U . . .
H16A H 1.050668 0.603226 0.365563 0.096 Uiso 1 1 calc R U . . .
H16B H 0.960065 0.592059 0.448595 0.096 Uiso 1 1 calc R U . . .
C17 C 1.0835(3) 0.8138(3) 0.25755(19) 0.0507(7) Uani 1 1 d . . . . .
H17 H 1.053264 0.853206 0.205001 0.076 Uiso 1 1 calc R U . . .
H17A H 1.118447 0.737095 0.256946 0.076 Uiso 1 1 calc R U . . .
H17B H 1.168517 0.844685 0.274366 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7224(3) 0.50990(17) 0.23093(13) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.983(3) 0.601(2) 0.2559(16) 0.043(8) Uiso 1 1 d . . . . .
Si1 Si 0.56970(8) 0.54955(5) 0.15424(4) 0.03460(15) Uani 1 1 d . . . . .
Si2 Si 0.90064(8) 0.42595(5) 0.19596(4) 0.03434(15) Uani 1 1 d . . . . .
Si3 Si 0.63642(9) 0.43612(5) 0.32545(4) 0.03683(16) Uani 1 1 d . . . . .
C19 C 0.4261(3) 0.6695(2) 0.16810(19) 0.0486(7) Uani 1 1 d . . . . .
H19 H 0.421561 0.725400 0.119889 0.073 Uiso 1 1 calc R U . . .
H19A H 0.458451 0.698505 0.210824 0.073 Uiso 1 1 calc R U . . .
H19B H 0.322788 0.647528 0.180890 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6460(4) 0.5846(3) 0.05119(16) 0.0502(7) Uani 1 1 d . . . . .
H20 H 0.700321 0.647800 0.044662 0.075 Uiso 1 1 calc R U . . .
H20A H 0.558867 0.601600 0.015564 0.075 Uiso 1 1 calc R U . . .
H20B H 0.718821 0.522875 0.039343 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4571(3) 0.4363(2) 0.15494(19) 0.0513(7) Uani 1 1 d . . . . .
H21 H 0.377146 0.459864 0.115362 0.077 Uiso 1 1 calc R U . . .
H21A H 0.407048 0.415864 0.206548 0.077 Uiso 1 1 calc R U . . .
H21B H 0.528194 0.373607 0.143264 0.077 Uiso 1 1 calc R U . . .
C22 C 1.0184(3) 0.5066(2) 0.11888(17) 0.0461(6) Uani 1 1 d . . . . .
H22 H 0.948743 0.554156 0.079789 0.069 Uiso 1 1 calc R U . . .
H22A H 1.092363 0.457293 0.093691 0.069 Uiso 1 1 calc R U . . .
H22B H 1.075858 0.550718 0.142708 0.069 Uiso 1 1 calc R U . . .
C23 C 0.8531(4) 0.3147(2) 0.15207(19) 0.0500(7) Uani 1 1 d . . . . .
H23 H 0.797732 0.346075 0.103548 0.075 Uiso 1 1 calc R U . . .
H23A H 0.786830 0.270739 0.188864 0.075 Uiso 1 1 calc R U . . .
H23B H 0.949863 0.268794 0.140770 0.075 Uiso 1 1 calc R U . . .
C24 C 1.0360(3) 0.3576(2) 0.27655(19) 0.0509(7) Uani 1 1 d . . . . .
H24 H 1.129395 0.318676 0.255039 0.076 Uiso 1 1 calc R U . . .
H24A H 0.983375 0.306086 0.315020 0.076 Uiso 1 1 calc R U . . .
H24B H 1.066331 0.412169 0.301842 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4282(4) 0.4902(2) 0.3448(2) 0.0534(8) Uani 1 1 d . . . . .
H25 H 0.397843 0.459701 0.398836 0.080 Uiso 1 1 calc R U . . .
H25A H 0.361665 0.469758 0.309074 0.080 Uiso 1 1 calc R U . . .
H25B H 0.415665 0.569415 0.336622 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6409(4) 0.2875(2) 0.33172(18) 0.0510(7) Uani 1 1 d . . . . .
H26 H 0.748999 0.253122 0.325840 0.077 Uiso 1 1 calc R U . . .
H26A H 0.578947 0.276914 0.290050 0.077 Uiso 1 1 calc R U . . .
H26B H 0.597152 0.254752 0.382559 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7422(4) 0.4479(3) 0.41088(16) 0.0555(8) Uani 1 1 d . . . . .
H27 H 0.697620 0.406778 0.458661 0.083 Uiso 1 1 calc R U . . .
H27A H 0.731997 0.524431 0.414018 0.083 Uiso 1 1 calc R U . . .
H27B H 0.852747 0.418864 0.405129 0.083 Uiso 1 1 calc R U . . .
C28 C -0.0499(6) 1.0183(5) 0.5225(3) 0.0589(18) Uani 0.5 1 d G . P A -1
C29 C 0.0150(7) 0.9099(4) 0.5304(3) 0.055(4) Uani 0.5 1 d G . P A -1
H29 H -0.020820 0.856625 0.571343 0.066 Uiso 0.5 1 calc R U P A -1
C30 C 0.1322(7) 0.8794(3) 0.4783(4) 0.074(3) Uani 0.5 1 d G . P A -1
H30 H 0.176538 0.805276 0.483679 0.089 Uiso 0.5 1 calc R U P A -1
C31 C 0.1846(7) 0.9573(5) 0.4183(3) 0.055(3) Uani 0.5 1 d G . P A -1
H31 H 0.264736 0.936481 0.382734 0.066 Uiso 0.5 1 calc R U P A -1
C32 C 0.1198(7) 1.0658(4) 0.4104(3) 0.0624(17) Uani 0.5 1 d G . P A -1
H32 H 0.155576 1.119036 0.369452 0.075 Uiso 0.5 1 calc R U P A -1
C33 C 0.0025(6) 1.0963(3) 0.4625(3) 0.070(4) Uani 0.5 1 d G . P A -1
H33 H -0.041783 1.170387 0.457116 0.084 Uiso 0.5 1 calc R U P A -1
C34 C -0.1622(18) 1.0513(14) 0.5745(9) 0.143(9) Uani 0.5 1 d . . P A -1
H34 H -0.242557 1.003695 0.582809 0.214 Uiso 0.5 1 calc R U P A -1
H34A H -0.209872 1.126097 0.553541 0.214 Uiso 0.5 1 calc R U P A -1
H34B H -0.114444 1.047511 0.624281 0.214 Uiso 0.5 1 calc R U P A -1
C35 C 0.9695(8) 0.0715(6) -0.0097(4) 0.0501(15) Uani 0.5 1 d . . P B -1
C36 C 1.101(3) 0.030(3) 0.0428(15) 0.053(4) Uani 0.5 1 d . . P B -1
H40 H 1.147471 0.078918 0.064823 0.064 Uiso 0.5 1 calc R U P B -1
C37 C 1.1534(9) -0.0725(8) 0.0589(4) 0.0633(19) Uani 0.5 1 d . . P B -1
H41 H 1.237972 -0.097798 0.093150 0.076 Uiso 0.5 1 calc R U P B -1
C38 C 1.092(3) -0.1469(13) 0.0283(14) 0.074(5) Uani 0.5 1 d . . P B -1
H42 H 1.133376 -0.221655 0.042444 0.089 Uiso 0.5 1 calc R U P B -1
C39 C 0.9730(11) -0.1154(7) -0.0212(5) 0.065(2) Uani 0.5 1 d . . P B -1
H39 H 0.930499 -0.165103 -0.043958 0.078 Uiso 0.5 1 calc R U P B -1
C40 C 0.921(3) -0.013(3) -0.0357(16) 0.058(5) Uani 0.5 1 d . . P B -1
H38 H 0.835546 0.008374 -0.069665 0.069 Uiso 0.5 1 calc R U P B -1
C41 C 0.895(3) 0.1858(14) -0.0291(15) 0.073(5) Uani 0.5 1 d . . P B -1
H35 H 0.834350 0.204384 0.016281 0.110 Uiso 0.5 1 calc R U P B -1
H36 H 0.826580 0.196361 -0.073069 0.110 Uiso 0.5 1 calc R U P B -1
H37 H 0.976333 0.232707 -0.043470 0.110 Uiso 0.5 1 calc R U P B -1
C42 C 0.9467(3) 0.8234(2) 0.31288(14) 0.0332(5) 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 C8 1.726(2) . ?
Fe1 N1 2.0171(19) . ?
Fe1 C11 2.072(2) . ?
Fe1 C12 2.094(2) . ?
Fe1 C42 2.098(2) . ?
Fe1 C10 2.103(2) . ?
Fe1 C9 2.132(2) . ?
Fe1 Ge1 2.3110(4) . ?
Ge1 O1 1.9351(16) . ?
Ge1 C18 2.003(2) . ?
Ge1 H18 1.59(3) . ?
O1 C1 1.278(3) . ?
C1 N1 1.293(3) . ?
C1 H1 0.9500 . ?
N1 C2 1.426(3) . ?
C2 C3 1.372(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O2 1.151(3) . ?
C9 C10 1.399(3) . ?
C9 C42 1.408(3) . ?
C9 C13 1.489(3) . ?
C10 C11 1.435(4) . ?
C10 C14 1.481(4) . ?
C11 C12 1.403(4) . ?
C11 C15 1.497(4) . ?
C12 C42 1.420(4) . ?
C12 C16 1.497(4) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C42 1.492(3) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 Si1 1.883(2) . ?
C18 Si2 1.886(2) . ?
C18 Si3 1.893(2) . ?
Si1 C19 1.864(3) . ?
Si1 C21 1.868(3) . ?
Si1 C20 1.871(3) . ?
Si2 C22 1.868(3) . ?
Si2 C23 1.868(3) . ?
Si2 C24 1.870(3) . ?
Si3 C27 1.853(3) . ?
Si3 C25 1.867(3) . ?
Si3 C26 1.871(3) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C34 1.373(13) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C40 1.39(2) . ?
C35 C36 1.47(3) . ?
C35 C41 1.474(15) . ?
C36 C37 1.29(4) . ?
C36 H40 0.9500 . ?
C37 C38 1.38(3) . ?
C37 H41 0.9500 . ?
C38 C39 1.35(3) . ?
C38 H42 0.9500 . ?
C39 C40 1.29(4) . ?
C39 H39 0.9500 . ?
C40 H38 0.9500 . ?
C41 H35 0.9800 . ?
C41 H36 0.9800 . ?
C41 H37 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
C8 Fe1 N1 99.65(10) . . ?
C8 Fe1 C11 89.58(11) . . ?
N1 Fe1 C11 151.93(9) . . ?
C8 Fe1 C12 119.36(11) . . ?
N1 Fe1 C12 140.99(9) . . ?
C11 Fe1 C12 39.35(11) . . ?
C8 Fe1 C42 155.86(10) . . ?
N1 Fe1 C42 102.31(9) . . ?
C11 Fe1 C42 66.30(10) . . ?
C12 Fe1 C42 39.61(10) . . ?
C8 Fe1 C10 96.69(10) . . ?
N1 Fe1 C10 111.97(9) . . ?
C11 Fe1 C10 40.20(11) . . ?
C12 Fe1 C10 66.36(10) . . ?
C42 Fe1 C10 65.78(9) . . ?
C8 Fe1 C9 132.56(10) . . ?
N1 Fe1 C9 89.04(8) . . ?
C11 Fe1 C9 65.80(9) . . ?
C12 Fe1 C9 65.56(9) . . ?
C42 Fe1 C9 38.87(9) . . ?
C10 Fe1 C9 38.58(9) . . ?
C8 Fe1 Ge1 98.12(7) . . ?
N1 Fe1 Ge1 83.15(5) . . ?
C11 Fe1 Ge1 121.97(8) . . ?
C12 Fe1 Ge1 90.61(7) . . ?
C42 Fe1 Ge1 94.34(6) . . ?
C10 Fe1 Ge1 156.66(8) . . ?
C9 Fe1 Ge1 129.28(7) . . ?
O1 Ge1 C18 99.04(8) . . ?
O1 Ge1 Fe1 94.12(5) . . ?
C18 Ge1 Fe1 140.38(6) . . ?
O1 Ge1 H18 98.4(10) . . ?
C18 Ge1 H18 102.3(10) . . ?
Fe1 Ge1 H18 112.5(10) . . ?
C1 O1 Ge1 113.43(14) . . ?
O1 C1 N1 124.4(2) . . ?
O1 C1 H1 117.8 . . ?
N1 C1 H1 117.8 . . ?
C1 N1 C2 114.92(19) . . ?
C1 N1 Fe1 120.58(16) . . ?
C2 N1 Fe1 124.46(15) . . ?
C3 C2 C7 118.9(2) . . ?
C3 C2 N1 119.4(2) . . ?
C7 C2 N1 121.7(2) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O2 C8 Fe1 172.2(2) . . ?
C10 C9 C42 108.7(2) . . ?
C10 C9 C13 126.2(2) . . ?
C42 C9 C13 124.9(2) . . ?
C10 C9 Fe1 69.62(13) . . ?
C42 C9 Fe1 69.26(13) . . ?
C13 C9 Fe1 130.85(18) . . ?
C9 C10 C11 107.4(2) . . ?
C9 C10 C14 125.9(3) . . ?
C11 C10 C14 126.5(3) . . ?
C9 C10 Fe1 71.81(13) . . ?
C11 C10 Fe1 68.73(13) . . ?
C14 C10 Fe1 129.57(19) . . ?
C12 C11 C10 108.1(2) . . ?
C12 C11 C15 125.8(3) . . ?
C10 C11 C15 125.8(3) . . ?
C12 C11 Fe1 71.16(14) . . ?
C10 C11 Fe1 71.07(14) . . ?
C15 C11 Fe1 128.40(19) . . ?
C11 C12 C42 107.7(2) . . ?
C11 C12 C16 126.3(3) . . ?
C42 C12 C16 125.2(3) . . ?
C11 C12 Fe1 69.49(15) . . ?
C42 C12 Fe1 70.33(14) . . ?
C16 C12 Fe1 133.67(19) . . ?
C9 C13 H13 109.5 . . ?
C9 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C14 H14 109.5 . . ?
C10 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C15 H15 109.5 . . ?
C11 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C16 H16 109.5 . . ?
C12 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C42 C17 H17 109.5 . . ?
C42 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C42 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C18 Si2 110.66(11) . . ?
Si1 C18 Si3 109.70(11) . . ?
Si2 C18 Si3 111.95(11) . . ?
Si1 C18 Ge1 111.31(11) . . ?
Si2 C18 Ge1 104.56(10) . . ?
Si3 C18 Ge1 108.57(11) . . ?
C19 Si1 C21 107.27(14) . . ?
C19 Si1 C20 105.49(14) . . ?
C21 Si1 C20 104.16(14) . . ?
C19 Si1 C18 112.49(12) . . ?
C21 Si1 C18 111.38(12) . . ?
C20 Si1 C18 115.37(12) . . ?
C22 Si2 C23 105.15(14) . . ?
C22 Si2 C24 106.57(14) . . ?
C23 Si2 C24 105.46(14) . . ?
C22 Si2 C18 113.26(11) . . ?
C23 Si2 C18 113.18(12) . . ?
C24 Si2 C18 112.56(12) . . ?
C27 Si3 C25 105.21(16) . . ?
C27 Si3 C26 106.21(14) . . ?
C25 Si3 C26 105.39(14) . . ?
C27 Si3 C18 111.37(12) . . ?
C25 Si3 C18 113.72(13) . . ?
C26 Si3 C18 114.21(12) . . ?
Si1 C19 H19 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C20 H20 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C21 H21 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C22 H22 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C23 H23 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C24 H24 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C25 H25 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C26 H26 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C27 H27 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C34 C28 C29 121.3(9) . . ?
C34 C28 C33 118.7(9) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C28 C34 H34 109.5 . . ?
C28 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C35 C36 111(3) . . ?
C40 C35 C41 124.9(19) . . ?
C36 C35 C41 124.5(19) . . ?
C37 C36 C35 119.8(16) . . ?
C37 C36 H40 120.1 . . ?
C35 C36 H40 120.1 . . ?
C36 C37 C38 122.7(13) . . ?
C36 C37 H41 118.6 . . ?
C38 C37 H41 118.6 . . ?
C39 C38 C37 121.1(12) . . ?
C39 C38 H42 119.5 . . ?
C37 C38 H42 119.5 . . ?
C40 C39 C38 115.3(14) . . ?
C40 C39 H39 122.4 . . ?
C38 C39 H39 122.4 . . ?
C39 C40 C35 131(2) . . ?
C39 C40 H38 114.7 . . ?
C35 C40 H38 114.7 . . ?
C35 C41 H35 109.5 . . ?
C35 C41 H36 109.5 . . ?
H35 C41 H36 109.5 . . ?
C35 C41 H37 109.5 . . ?
H35 C41 H37 109.5 . . ?
H36 C41 H37 109.5 . . ?
C9 C42 C12 108.0(2) . . ?
C9 C42 C17 125.3(2) . . ?
C12 C42 C17 126.1(3) . . ?
C9 C42 Fe1 71.87(13) . . ?
C12 C42 Fe1 70.05(14) . . ?
C17 C42 Fe1 130.42(18) . . ?

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 O1 C1 N1 12.0(3) . . . . ?
O1 C1 N1 C2 -176.5(2) . . . . ?
O1 C1 N1 Fe1 5.4(3) . . . . ?
C1 N1 C2 C3 136.4(2) . . . . ?
Fe1 N1 C2 C3 -45.6(3) . . . . ?
C1 N1 C2 C7 -44.2(3) . . . . ?
Fe1 N1 C2 C7 133.8(2) . . . . ?
C7 C2 C3 C4 1.7(4) . . . . ?
N1 C2 C3 C4 -178.9(2) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C3 C2 C7 C6 -1.5(4) . . . . ?
N1 C2 C7 C6 179.1(2) . . . . ?
C42 C9 C10 C11 1.5(3) . . . . ?
C13 C9 C10 C11 -173.8(2) . . . . ?
Fe1 C9 C10 C11 59.81(16) . . . . ?
C42 C9 C10 C14 175.5(2) . . . . ?
C13 C9 C10 C14 0.2(4) . . . . ?
Fe1 C9 C10 C14 -126.1(3) . . . . ?
C42 C9 C10 Fe1 -58.34(16) . . . . ?
C13 C9 C10 Fe1 126.4(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C14 C10 C11 C12 -173.9(2) . . . . ?
Fe1 C10 C11 C12 61.90(17) . . . . ?
C9 C10 C11 C15 174.0(2) . . . . ?
C14 C10 C11 C15 0.0(4) . . . . ?
Fe1 C10 C11 C15 -124.2(3) . . . . ?
C9 C10 C11 Fe1 -61.78(16) . . . . ?
C14 C10 C11 Fe1 124.2(3) . . . . ?
C10 C11 C12 C42 -1.6(3) . . . . ?
C15 C11 C12 C42 -175.5(2) . . . . ?
Fe1 C11 C12 C42 60.20(16) . . . . ?
C10 C11 C12 C16 168.4(2) . . . . ?
C15 C11 C12 C16 -5.5(4) . . . . ?
Fe1 C11 C12 C16 -129.8(3) . . . . ?
C10 C11 C12 Fe1 -61.85(17) . . . . ?
C15 C11 C12 Fe1 124.3(3) . . . . ?
Si2 C18 Si1 C19 -159.35(14) . . . . ?
Si3 C18 Si1 C19 76.64(15) . . . . ?
Ge1 C18 Si1 C19 -43.54(16) . . . . ?
Si2 C18 Si1 C21 80.17(15) . . . . ?
Si3 C18 Si1 C21 -43.84(16) . . . . ?
Ge1 C18 Si1 C21 -164.02(13) . . . . ?
Si2 C18 Si1 C20 -38.28(16) . . . . ?
Si3 C18 Si1 C20 -162.29(13) . . . . ?
Ge1 C18 Si1 C20 77.53(15) . . . . ?
Si1 C18 Si2 C22 72.31(15) . . . . ?
Si3 C18 Si2 C22 -164.98(13) . . . . ?
Ge1 C18 Si2 C22 -47.63(15) . . . . ?
Si1 C18 Si2 C23 -47.26(17) . . . . ?
Si3 C18 Si2 C23 75.45(16) . . . . ?
Ge1 C18 Si2 C23 -167.20(12) . . . . ?
Si1 C18 Si2 C24 -166.72(13) . . . . ?
Si3 C18 Si2 C24 -44.02(16) . . . . ?
Ge1 C18 Si2 C24 73.34(14) . . . . ?
Si1 C18 Si3 C27 -155.11(14) . . . . ?
Si2 C18 Si3 C27 81.64(16) . . . . ?
Ge1 C18 Si3 C27 -33.28(17) . . . . ?
Si1 C18 Si3 C25 -36.45(16) . . . . ?
Si2 C18 Si3 C25 -159.70(13) . . . . ?
Ge1 C18 Si3 C25 85.38(15) . . . . ?
Si1 C18 Si3 C26 84.58(16) . . . . ?
Si2 C18 Si3 C26 -38.67(18) . . . . ?
Ge1 C18 Si3 C26 -153.58(14) . . . . ?
C34 C28 C29 C30 -177.9(10) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C34 C28 C33 C32 177.9(10) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C40 C35 C36 C37 -1(4) . . . . ?
C41 C35 C36 C37 177.0(18) . . . . ?
C35 C36 C37 C38 0(3) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C38 C39 C40 C35 2(3) . . . . ?
C36 C35 C40 C39 0(4) . . . . ?
C41 C35 C40 C39 -178(2) . . . . ?
C10 C9 C42 C12 -2.5(3) . . . . ?
C13 C9 C42 C12 172.9(2) . . . . ?
Fe1 C9 C42 C12 -61.06(16) . . . . ?
C10 C9 C42 C17 -174.3(2) . . . . ?
C13 C9 C42 C17 1.1(4) . . . . ?
Fe1 C9 C42 C17 127.2(2) . . . . ?
C10 C9 C42 Fe1 58.56(16) . . . . ?
C13 C9 C42 Fe1 -126.1(2) . . . . ?
C11 C12 C42 C9 2.6(3) . . . . ?
C16 C12 C42 C9 -167.6(2) . . . . ?
Fe1 C12 C42 C9 62.22(16) . . . . ?
C11 C12 C42 C17 174.2(2) . . . . ?
C16 C12 C42 C17 4.1(4) . . . . ?
Fe1 C12 C42 C17 -126.1(2) . . . . ?
C11 C12 C42 Fe1 -59.66(17) . . . . ?
C16 C12 C42 Fe1 130.2(3) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.085

