# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_p42_n
_database_code_depnum_ccdc_archive 'CCDC 2248053'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C26 H56 Br2 Fe Si8'
_chemical_formula_sum            'C26 H56 Br2 Fe Si8'
_chemical_formula_weight         809.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   36.0111(3)
_cell_length_b                   36.0111(3)
_cell_length_c                   12.1108(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15705.3(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    7.919
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            83076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.276
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12988
_reflns_number_total             14394
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.164
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         14394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+36.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9218(5)
 0.0782(5)
2. Fixed Uiso
 At 1.2 times of:
  All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 Si11(H11), Si12(H12), Si13(H13), Si14(H14), Si16(H16), Si17(H17), Si18(H18),
 Si19(H19), Si21(H21), Si22(H22), Si23(H23), Si24(H24), Si26(H26), Si27(H27),
 Si28(H28), Si29(H29)
3.b Idealised Me refined as rotating group:
 C111(H11D,H11E,H11F), C112(H11A,H11B,H11C), C121(H12D,H12E,H12F), C122(H12A,
 H12B,H12C), C131(H13D,H13E,H13F), C132(H13A,H13B,H13C), C141(H14D,H14E,H14F),
 C142(H14A,H14B,H14C), C161(H16D,H16E,H16F), C162(H16A,H16B,H16C), C171(H17D,
 H17E,H17F), C172(H17A,H17B,H17C), C181(H18D,H18E,H18F), C182(H18A,H18B,H18C),
 C191(H19D,H19E,H19F), C192(H19A,H19B,H19C), C211(H21A,H21B,H21C), C212(H21D,
 H21E,H21F), C221(H22D,H22E,H22F), C222(H22A,H22B,H22C), C231(H23A,H23B,H23C),
 C232(H23D,H23E,H23F), C241(H24A,H24B,H24C), C242(H24D,H24E,H24F), C261(H26D,
 H26E,H26F), C262(H26A,H26B,H26C), C271(H27D,H27E,H27F), C272(H27A,H27B,H27C),
 C281(H28D,H28E,H28F), C282(H28A,H28B,H28C), C291(H29A,H29B,H29C), C292(H29D,
 H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br11 Br 0.31774(2) 0.38326(2) 0.76680(4) 0.01770(11) Uani 1 1 d . . . . .
Br12 Br 0.29436(2) 0.33884(2) 1.12985(4) 0.01957(12) Uani 1 1 d . . . . .
Br21 Br 0.58599(2) 0.28694(2) 0.42447(5) 0.02862(14) Uani 1 1 d . . . . .
Br22 Br 0.71077(2) 0.33358(2) 0.35097(5) 0.03431(15) Uani 1 1 d . . . . .
Fe1 Fe 0.37861(2) 0.36528(2) 0.99536(5) 0.00945(15) Uani 1 1 d . . . . .
Fe2 Fe 0.62881(2) 0.37601(2) 0.46782(6) 0.01367(16) Uani 1 1 d . . . . .
Si11 Si 0.41264(3) 0.38050(3) 0.70553(10) 0.0137(2) Uani 1 1 d . . . . .
H11 H 0.440209 0.378039 0.712218 0.016 Uiso 1 1 calc R U . . .
Si12 Si 0.46386(3) 0.42036(4) 0.94334(10) 0.0143(2) Uani 1 1 d . . . . .
H12 H 0.468723 0.431564 1.017493 0.017 Uiso 1 1 calc R U . . .
Si13 Si 0.39420(4) 0.45524(4) 1.13452(10) 0.0145(2) Uani 1 1 d . . . . .
H13 H 0.369393 0.460442 1.168270 0.017 Uiso 1 1 calc R U . . .
Si14 Si 0.30377(4) 0.43509(4) 1.02572(10) 0.0163(3) Uani 1 1 d . . . . .
H14 H 0.302123 0.430696 1.107107 0.020 Uiso 1 1 calc R U . . .
Si16 Si 0.32352(3) 0.28631(4) 0.88604(10) 0.0149(2) Uani 1 1 d . . . . .
H16 H 0.333450 0.288891 0.809306 0.018 Uiso 1 1 calc R U . . .
Si17 Si 0.42213(3) 0.27695(3) 0.89854(10) 0.0134(2) Uani 1 1 d . . . . .
H17 H 0.404658 0.268768 0.839159 0.016 Uiso 1 1 calc R U . . .
Si18 Si 0.45522(3) 0.31863(3) 1.15210(10) 0.0132(2) Uani 1 1 d . . . . .
H18 H 0.471032 0.308963 1.090619 0.016 Uiso 1 1 calc R U . . .
Si19 Si 0.37120(4) 0.34906(4) 1.30439(10) 0.0154(3) Uani 1 1 d . . . . .
H19 H 0.396772 0.352907 1.334464 0.018 Uiso 1 1 calc R U . . .
Si21 Si 0.62275(4) 0.33758(4) 0.18462(12) 0.0266(3) Uani 1 1 d . . . . .
H21 H 0.643901 0.352810 0.156112 0.032 Uiso 1 1 calc R U . . .
Si22 Si 0.60015(4) 0.43357(4) 0.22440(11) 0.0196(3) Uani 1 1 d . . . . .
H22 H 0.614268 0.421866 0.162396 0.023 Uiso 1 1 calc R U . . .
Si23 Si 0.55076(4) 0.44354(4) 0.48571(11) 0.0186(3) Uani 1 1 d . . . . .
H23 H 0.559202 0.464202 0.436578 0.022 Uiso 1 1 calc R U . . .
Si24 Si 0.53794(4) 0.34898(4) 0.59421(11) 0.0200(3) Uani 1 1 d . . . . .
H24 H 0.530084 0.371585 0.636087 0.024 Uiso 1 1 calc R U . . .
Si26 Si 0.71139(4) 0.43042(5) 0.37007(12) 0.0266(3) Uani 1 1 d . . . . .
H26 H 0.704423 0.456800 0.385455 0.032 Uiso 1 1 calc R U . . .
Si27 Si 0.66396(4) 0.45756(4) 0.62643(12) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.648978 0.455763 0.695738 0.028 Uiso 1 1 calc R U . . .
Si28 Si 0.64329(4) 0.37203(4) 0.77335(11) 0.0216(3) Uani 1 1 d . . . . .
H28 H 0.640689 0.344929 0.789680 0.026 Uiso 1 1 calc R U . . .
Si29 Si 0.67096(4) 0.29441(4) 0.60579(12) 0.0255(3) Uani 1 1 d . . . . .
H29 H 0.647239 0.287739 0.643831 0.031 Uiso 1 1 calc R U . . .
C10 C 0.35528(13) 0.39614(13) 0.8707(3) 0.0125(9) Uani 1 1 d . . . . .
C11 C 0.39383(13) 0.39168(13) 0.8459(4) 0.0137(9) Uani 1 1 d . . . . .
C12 C 0.41305(12) 0.40815(13) 0.9385(4) 0.0122(9) Uani 1 1 d . . . . .
C13 C 0.38595(12) 0.42269(12) 1.0159(3) 0.0125(9) Uani 1 1 d . . . . .
C14 C 0.34874(13) 0.41508(13) 0.9728(4) 0.0134(9) Uani 1 1 d . . . . .
C15 C 0.34420(13) 0.33089(13) 1.0838(4) 0.0149(9) Uani 1 1 d . . . . .
C16 C 0.35468(13) 0.31237(13) 0.9849(4) 0.0147(9) Uani 1 1 d . . . . .
C17 C 0.39503(13) 0.30925(12) 0.9907(4) 0.0127(9) Uani 1 1 d . . . . .
C18 C 0.40752(12) 0.32629(12) 1.0939(4) 0.0121(9) Uani 1 1 d . . . . .
C19 C 0.37514(13) 0.33995(12) 1.1517(4) 0.0135(9) Uani 1 1 d . . . . .
C20 C 0.58941(14) 0.33957(13) 0.4087(4) 0.0181(10) Uani 1 1 d . . . . .
C21 C 0.60524(14) 0.35877(14) 0.3180(4) 0.0192(10) Uani 1 1 d . . . . .
C22 C 0.59710(14) 0.39766(14) 0.3377(4) 0.0191(10) Uani 1 1 d . . . . .
C23 C 0.57641(13) 0.40064(13) 0.4418(4) 0.0160(9) Uani 1 1 d . . . . .
C24 C 0.57187(13) 0.36373(13) 0.4862(4) 0.0168(10) Uani 1 1 d . . . . .
C25 C 0.68355(14) 0.36043(16) 0.4608(4) 0.0251(11) Uani 1 1 d . . . . .
C26 C 0.68208(13) 0.39977(14) 0.4599(4) 0.0197(10) Uani 1 1 d . . . . .
C27 C 0.66427(13) 0.40979(14) 0.5618(4) 0.0200(10) Uani 1 1 d . . . . .
C28 C 0.65549(14) 0.37619(15) 0.6226(4) 0.0221(11) Uani 1 1 d . . . . .
C29 C 0.66788(14) 0.34443(15) 0.5569(4) 0.0223(11) Uani 1 1 d . . . . .
C111 C 0.40287(15) 0.42133(15) 0.6151(4) 0.0229(11) Uani 1 1 d . . . . .
H11D H 0.375973 0.424975 0.609357 0.034 Uiso 1 1 calc R U . . .
H11E H 0.413217 0.416864 0.541423 0.034 Uiso 1 1 calc R U . . .
H11F H 0.414299 0.443573 0.646986 0.034 Uiso 1 1 calc R U . . .
C112 C 0.39470(14) 0.33731(15) 0.6382(4) 0.0210(10) Uani 1 1 d . . . . .
H11A H 0.400975 0.315731 0.683819 0.032 Uiso 1 1 calc R U . . .
H11B H 0.406062 0.334562 0.565087 0.032 Uiso 1 1 calc R U . . .
H11C H 0.367668 0.339005 0.630304 0.032 Uiso 1 1 calc R U . . .
C121 C 0.47251(15) 0.45764(15) 0.8379(4) 0.0247(11) Uani 1 1 d . . . . .
H12D H 0.472693 0.446636 0.763944 0.037 Uiso 1 1 calc R U . . .
H12E H 0.496559 0.469406 0.852493 0.037 Uiso 1 1 calc R U . . .
H12F H 0.452795 0.476343 0.842417 0.037 Uiso 1 1 calc R U . . .
C122 C 0.49874(14) 0.38302(14) 0.9230(4) 0.0206(10) Uani 1 1 d . . . . .
H12A H 0.492316 0.361639 0.969312 0.031 Uiso 1 1 calc R U . . .
H12B H 0.523381 0.392234 0.943761 0.031 Uiso 1 1 calc R U . . .
H12C H 0.498948 0.375466 0.845287 0.031 Uiso 1 1 calc R U . . .
C131 C 0.41181(15) 0.50052(14) 1.0776(4) 0.0225(11) Uani 1 1 d . . . . .
H13D H 0.435728 0.496473 1.040966 0.034 Uiso 1 1 calc R U . . .
H13E H 0.414977 0.518340 1.138055 0.034 Uiso 1 1 calc R U . . .
H13F H 0.393892 0.510357 1.024182 0.034 Uiso 1 1 calc R U . . .
C132 C 0.42532(15) 0.43991(14) 1.2489(4) 0.0208(10) Uani 1 1 d . . . . .
H13A H 0.422168 0.413199 1.261218 0.031 Uiso 1 1 calc R U . . .
H13B H 0.418948 0.453421 1.316586 0.031 Uiso 1 1 calc R U . . .
H13C H 0.451199 0.445069 1.229133 0.031 Uiso 1 1 calc R U . . .
C141 C 0.30475(16) 0.48652(15) 0.9991(5) 0.0290(12) Uani 1 1 d . . . . .
H14D H 0.326984 0.497287 1.033074 0.044 Uiso 1 1 calc R U . . .
H14E H 0.282555 0.498021 1.031114 0.044 Uiso 1 1 calc R U . . .
H14F H 0.305223 0.491053 0.919360 0.044 Uiso 1 1 calc R U . . .
C142 C 0.26067(14) 0.41721(16) 0.9585(4) 0.0245(11) Uani 1 1 d . . . . .
H14A H 0.260327 0.424761 0.880781 0.037 Uiso 1 1 calc R U . . .
H14B H 0.238862 0.427424 0.996215 0.037 Uiso 1 1 calc R U . . .
H14C H 0.260187 0.390043 0.963264 0.037 Uiso 1 1 calc R U . . .
C161 C 0.32647(14) 0.23647(14) 0.9297(4) 0.0225(11) Uani 1 1 d . . . . .
H16D H 0.352504 0.228553 0.929788 0.034 Uiso 1 1 calc R U . . .
H16E H 0.312323 0.221047 0.877942 0.034 Uiso 1 1 calc R U . . .
H16F H 0.316119 0.233755 1.004061 0.034 Uiso 1 1 calc R U . . .
C162 C 0.27323(13) 0.29909(15) 0.8872(4) 0.0217(11) Uani 1 1 d . . . . .
H16A H 0.262676 0.293647 0.960011 0.033 Uiso 1 1 calc R U . . .
H16B H 0.260061 0.284680 0.830822 0.033 Uiso 1 1 calc R U . . .
H16C H 0.270574 0.325648 0.871379 0.033 Uiso 1 1 calc R U . . .
C171 C 0.43478(15) 0.23424(14) 0.9783(4) 0.0227(11) Uani 1 1 d . . . . .
H17D H 0.443449 0.214979 0.927304 0.034 Uiso 1 1 calc R U . . .
H17E H 0.412937 0.225202 1.018439 0.034 Uiso 1 1 calc R U . . .
H17F H 0.454563 0.240180 1.031006 0.034 Uiso 1 1 calc R U . . .
C172 C 0.46491(14) 0.29410(14) 0.8270(4) 0.0199(10) Uani 1 1 d . . . . .
H17A H 0.459807 0.318251 0.792901 0.030 Uiso 1 1 calc R U . . .
H17B H 0.472246 0.276303 0.769768 0.030 Uiso 1 1 calc R U . . .
H17C H 0.485066 0.296721 0.880773 0.030 Uiso 1 1 calc R U . . .
C181 C 0.45232(14) 0.28100(14) 1.2588(4) 0.0195(10) Uani 1 1 d . . . . .
H18D H 0.440300 0.290714 1.325352 0.029 Uiso 1 1 calc R U . . .
H18E H 0.477393 0.272394 1.277097 0.029 Uiso 1 1 calc R U . . .
H18F H 0.437760 0.260208 1.229562 0.029 Uiso 1 1 calc R U . . .
C182 C 0.48016(14) 0.35883(14) 1.2133(4) 0.0190(10) Uani 1 1 d . . . . .
H18A H 0.481623 0.378928 1.158883 0.029 Uiso 1 1 calc R U . . .
H18B H 0.505291 0.351225 1.234530 0.029 Uiso 1 1 calc R U . . .
H18C H 0.466720 0.367554 1.278690 0.029 Uiso 1 1 calc R U . . .
C191 C 0.35240(15) 0.30480(15) 1.3633(4) 0.0233(11) Uani 1 1 d . . . . .
H19D H 0.327561 0.300166 1.333181 0.035 Uiso 1 1 calc R U . . .
H19E H 0.350907 0.306895 1.443825 0.035 Uiso 1 1 calc R U . . .
H19F H 0.368879 0.284182 1.343602 0.035 Uiso 1 1 calc R U . . .
C192 C 0.34184(16) 0.38903(15) 1.3481(4) 0.0249(11) Uani 1 1 d . . . . .
H19A H 0.349964 0.411518 1.309460 0.037 Uiso 1 1 calc R U . . .
H19B H 0.344288 0.392690 1.427961 0.037 Uiso 1 1 calc R U . . .
H19C H 0.315822 0.383913 1.329900 0.037 Uiso 1 1 calc R U . . .
C211 C 0.58289(19) 0.34131(17) 0.0867(4) 0.0344(14) Uani 1 1 d . . . . .
H21A H 0.561943 0.326722 0.114737 0.052 Uiso 1 1 calc R U . . .
H21B H 0.590345 0.331767 0.014221 0.052 Uiso 1 1 calc R U . . .
H21C H 0.575471 0.367382 0.079720 0.052 Uiso 1 1 calc R U . . .
C212 C 0.6369(2) 0.28774(18) 0.1878(5) 0.0410(16) Uani 1 1 d . . . . .
H21D H 0.656075 0.284156 0.244182 0.061 Uiso 1 1 calc R U . . .
H21E H 0.646714 0.280567 0.115447 0.061 Uiso 1 1 calc R U . . .
H21F H 0.615265 0.272308 0.205522 0.061 Uiso 1 1 calc R U . . .
C221 C 0.55137(15) 0.44038(15) 0.1739(4) 0.0233(11) Uani 1 1 d . . . . .
H22D H 0.539759 0.416131 0.161376 0.035 Uiso 1 1 calc R U . . .
H22E H 0.551749 0.454430 0.104619 0.035 Uiso 1 1 calc R U . . .
H22F H 0.537107 0.454142 0.229379 0.035 Uiso 1 1 calc R U . . .
C222 C 0.62259(15) 0.47911(15) 0.2521(4) 0.0261(11) Uani 1 1 d . . . . .
H22A H 0.607056 0.493557 0.302813 0.039 Uiso 1 1 calc R U . . .
H22B H 0.625523 0.492736 0.182645 0.039 Uiso 1 1 calc R U . . .
H22C H 0.647036 0.475036 0.285598 0.039 Uiso 1 1 calc R U . . .
C231 C 0.50000(14) 0.43627(16) 0.4581(4) 0.0246(11) Uani 1 1 d . . . . .
H23A H 0.496760 0.425598 0.384283 0.037 Uiso 1 1 calc R U . . .
H23B H 0.487011 0.460140 0.462203 0.037 Uiso 1 1 calc R U . . .
H23C H 0.489724 0.419260 0.513389 0.037 Uiso 1 1 calc R U . . .
C232 C 0.55588(15) 0.45995(16) 0.6303(4) 0.0252(11) Uani 1 1 d . . . . .
H23D H 0.544893 0.441706 0.680676 0.038 Uiso 1 1 calc R U . . .
H23E H 0.543167 0.483837 0.638949 0.038 Uiso 1 1 calc R U . . .
H23F H 0.582296 0.462973 0.647612 0.038 Uiso 1 1 calc R U . . .
C241 C 0.49607(15) 0.32974(16) 0.5222(4) 0.0252(11) Uani 1 1 d . . . . .
H24A H 0.484114 0.349445 0.479178 0.038 Uiso 1 1 calc R U . . .
H24B H 0.478540 0.320128 0.577092 0.038 Uiso 1 1 calc R U . . .
H24C H 0.503677 0.309602 0.472711 0.038 Uiso 1 1 calc R U . . .
C242 C 0.55535(15) 0.31443(16) 0.6948(4) 0.0280(12) Uani 1 1 d . . . . .
H24D H 0.552662 0.289417 0.663998 0.042 Uiso 1 1 calc R U . . .
H24E H 0.541005 0.316286 0.763381 0.042 Uiso 1 1 calc R U . . .
H24F H 0.581610 0.319301 0.710433 0.042 Uiso 1 1 calc R U . . .
C261 C 0.75960(16) 0.4227(2) 0.4235(5) 0.0415(16) Uani 1 1 d . . . . .
H26D H 0.759077 0.421555 0.504336 0.062 Uiso 1 1 calc R U . . .
H26E H 0.775645 0.443162 0.399902 0.062 Uiso 1 1 calc R U . . .
H26F H 0.769289 0.399221 0.394204 0.062 Uiso 1 1 calc R U . . .
C262 C 0.70882(17) 0.42287(19) 0.2175(4) 0.0341(14) Uani 1 1 d . . . . .
H26A H 0.722758 0.400447 0.197914 0.051 Uiso 1 1 calc R U . . .
H26B H 0.719534 0.444321 0.179204 0.051 Uiso 1 1 calc R U . . .
H26C H 0.682808 0.419895 0.195368 0.051 Uiso 1 1 calc R U . . .
C271 C 0.71237(17) 0.46996(18) 0.6682(6) 0.0365(14) Uani 1 1 d . . . . .
H27D H 0.727610 0.473635 0.602017 0.055 Uiso 1 1 calc R U . . .
H27E H 0.722909 0.449839 0.712739 0.055 Uiso 1 1 calc R U . . .
H27F H 0.711981 0.492913 0.711633 0.055 Uiso 1 1 calc R U . . .
C272 C 0.64447(17) 0.49704(15) 0.5445(5) 0.0279(12) Uani 1 1 d . . . . .
H27A H 0.638666 0.517749 0.594108 0.042 Uiso 1 1 calc R U . . .
H27B H 0.621770 0.488946 0.506917 0.042 Uiso 1 1 calc R U . . .
H27C H 0.662750 0.505119 0.489599 0.042 Uiso 1 1 calc R U . . .
C281 C 0.68343(17) 0.38947(19) 0.8576(5) 0.0343(14) Uani 1 1 d . . . . .
H28D H 0.706656 0.379455 0.827690 0.052 Uiso 1 1 calc R U . . .
H28E H 0.680497 0.381406 0.934355 0.052 Uiso 1 1 calc R U . . .
H28F H 0.684099 0.416658 0.854611 0.052 Uiso 1 1 calc R U . . .
C282 C 0.59959(16) 0.39501(16) 0.8214(4) 0.0274(12) Uani 1 1 d . . . . .
H28A H 0.604871 0.420861 0.841243 0.041 Uiso 1 1 calc R U . . .
H28B H 0.589929 0.381826 0.886134 0.041 Uiso 1 1 calc R U . . .
H28C H 0.581093 0.394375 0.762123 0.041 Uiso 1 1 calc R U . . .
C291 C 0.70961(17) 0.29231(17) 0.7081(5) 0.0343(13) Uani 1 1 d . . . . .
H29A H 0.732463 0.301658 0.674097 0.051 Uiso 1 1 calc R U . . .
H29B H 0.713313 0.266536 0.731650 0.051 Uiso 1 1 calc R U . . .
H29C H 0.703359 0.307625 0.772367 0.051 Uiso 1 1 calc R U . . .
C292 C 0.6812(2) 0.25850(17) 0.4989(6) 0.0401(15) Uani 1 1 d . . . . .
H29D H 0.665388 0.262667 0.434241 0.060 Uiso 1 1 calc R U . . .
H29E H 0.676233 0.233768 0.529306 0.060 Uiso 1 1 calc R U . . .
H29F H 0.707351 0.260197 0.477118 0.060 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
Br11 C10 1.904(4) . ?
Br12 C15 1.901(5) . ?
Br21 C20 1.909(5) . ?
Br22 C25 1.914(5) . ?
Fe1 C10 2.054(4) . ?
Fe1 C11 2.116(5) . ?
Fe1 C12 2.096(5) . ?
Fe1 C13 2.099(5) . ?
Fe1 C14 2.109(5) . ?
Fe1 C15 2.053(5) . ?
Fe1 C16 2.095(5) . ?
Fe1 C17 2.103(5) . ?
Fe1 C18 2.117(4) . ?
Fe1 C19 2.106(4) . ?
Fe2 C20 2.061(5) . ?
Fe2 C21 2.097(5) . ?
Fe2 C22 2.096(5) . ?
Fe2 C23 2.109(5) . ?
Fe2 C24 2.109(5) . ?
Fe2 C25 2.051(5) . ?
Fe2 C26 2.102(5) . ?
Fe2 C27 2.099(5) . ?
Fe2 C28 2.107(5) . ?
Fe2 C29 2.106(5) . ?
Si11 H11 1.0000 . ?
Si11 C11 1.874(5) . ?
Si11 C111 1.867(5) . ?
Si11 C112 1.872(5) . ?
Si12 H12 1.0000 . ?
Si12 C12 1.883(5) . ?
Si12 C121 1.879(5) . ?
Si12 C122 1.857(5) . ?
Si13 H13 1.0000 . ?
Si13 C13 1.877(5) . ?
Si13 C131 1.881(5) . ?
Si13 C132 1.866(5) . ?
Si14 H14 1.0000 . ?
Si14 C14 1.885(5) . ?
Si14 C141 1.880(6) . ?
Si14 C142 1.867(5) . ?
Si16 H16 1.0000 . ?
Si16 C16 1.890(5) . ?
Si16 C161 1.874(5) . ?
Si16 C162 1.869(5) . ?
Si17 H17 1.0000 . ?
Si17 C17 1.885(5) . ?
Si17 C171 1.873(5) . ?
Si17 C172 1.872(5) . ?
Si18 H18 1.0000 . ?
Si18 C18 1.877(5) . ?
Si18 C181 1.875(5) . ?
Si18 C182 1.858(5) . ?
Si19 H19 1.0000 . ?
Si19 C19 1.883(5) . ?
Si19 C191 1.873(5) . ?
Si19 C192 1.863(5) . ?
Si21 H21 1.0000 . ?
Si21 C21 1.894(5) . ?
Si21 C211 1.867(6) . ?
Si21 C212 1.866(6) . ?
Si22 H22 1.0000 . ?
Si22 C22 1.889(5) . ?
Si22 C221 1.876(5) . ?
Si22 C222 1.859(6) . ?
Si23 H23 1.0000 . ?
Si23 C23 1.877(5) . ?
Si23 C231 1.876(5) . ?
Si23 C232 1.857(5) . ?
Si24 H24 1.0000 . ?
Si24 C24 1.867(5) . ?
Si24 C241 1.875(5) . ?
Si24 C242 1.851(6) . ?
Si26 H26 1.0000 . ?
Si26 C26 1.875(5) . ?
Si26 C261 1.874(6) . ?
Si26 C262 1.870(6) . ?
Si27 H27 1.0000 . ?
Si27 C27 1.890(6) . ?
Si27 C271 1.869(6) . ?
Si27 C272 1.871(6) . ?
Si28 H28 1.0000 . ?
Si28 C28 1.883(5) . ?
Si28 C281 1.877(6) . ?
Si28 C282 1.871(6) . ?
Si29 H29 1.0000 . ?
Si29 C29 1.899(5) . ?
Si29 C291 1.865(6) . ?
Si29 C292 1.866(7) . ?
C10 C11 1.429(6) . ?
C10 C14 1.431(6) . ?
C11 C12 1.445(6) . ?
C12 C13 1.451(6) . ?
C13 C14 1.464(6) . ?
C15 C16 1.421(6) . ?
C15 C19 1.423(7) . ?
C16 C17 1.459(6) . ?
C17 C18 1.463(6) . ?
C18 C19 1.446(6) . ?
C20 C21 1.418(7) . ?
C20 C24 1.427(7) . ?
C21 C22 1.451(7) . ?
C22 C23 1.468(6) . ?
C23 C24 1.443(7) . ?
C25 C26 1.418(8) . ?
C25 C29 1.417(7) . ?
C26 C27 1.437(7) . ?
C27 C28 1.451(7) . ?
C28 C29 1.463(8) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C182 H18A 0.9800 . ?
C182 H18B 0.9800 . ?
C182 H18C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19A 0.9800 . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C272 H27A 0.9800 . ?
C272 H27B 0.9800 . ?
C272 H27C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 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
C10 Fe1 C11 40.05(18) . . ?
C10 Fe1 C12 66.55(17) . . ?
C10 Fe1 C13 66.79(17) . . ?
C10 Fe1 C14 40.18(17) . . ?
C10 Fe1 C16 106.23(18) . . ?
C10 Fe1 C17 127.91(18) . . ?
C10 Fe1 C18 167.03(18) . . ?
C10 Fe1 C19 150.58(18) . . ?
C11 Fe1 C18 130.76(18) . . ?
C12 Fe1 C11 40.10(17) . . ?
C12 Fe1 C13 40.48(17) . . ?
C12 Fe1 C14 68.47(17) . . ?
C12 Fe1 C17 122.09(18) . . ?
C12 Fe1 C18 112.51(17) . . ?
C12 Fe1 C19 130.51(18) . . ?
C13 Fe1 C11 68.07(17) . . ?
C13 Fe1 C14 40.73(17) . . ?
C13 Fe1 C17 155.87(18) . . ?
C13 Fe1 C18 121.63(17) . . ?
C13 Fe1 C19 109.11(17) . . ?
C14 Fe1 C11 68.84(17) . . ?
C14 Fe1 C18 152.64(17) . . ?
C15 Fe1 C10 117.56(19) . . ?
C15 Fe1 C11 150.82(18) . . ?
C15 Fe1 C12 166.52(18) . . ?
C15 Fe1 C13 127.45(18) . . ?
C15 Fe1 C14 105.83(18) . . ?
C15 Fe1 C16 40.06(18) . . ?
C15 Fe1 C17 66.73(17) . . ?
C15 Fe1 C18 66.58(18) . . ?
C15 Fe1 C19 40.00(18) . . ?
C16 Fe1 C11 117.61(17) . . ?
C16 Fe1 C12 153.27(18) . . ?
C16 Fe1 C13 162.69(18) . . ?
C16 Fe1 C14 123.75(18) . . ?
C16 Fe1 C17 40.68(18) . . ?
C16 Fe1 C18 68.47(17) . . ?
C16 Fe1 C19 68.64(17) . . ?
C17 Fe1 C11 109.60(17) . . ?
C17 Fe1 C14 162.87(18) . . ?
C17 Fe1 C18 40.57(16) . . ?
C17 Fe1 C19 67.97(17) . . ?
C19 Fe1 C11 168.23(18) . . ?
C19 Fe1 C14 117.06(17) . . ?
C19 Fe1 C18 40.05(17) . . ?
C20 Fe2 C21 39.88(19) . . ?
C20 Fe2 C22 66.47(19) . . ?
C20 Fe2 C23 66.42(19) . . ?
C20 Fe2 C24 40.00(19) . . ?
C20 Fe2 C26 150.6(2) . . ?
C20 Fe2 C27 167.4(2) . . ?
C20 Fe2 C28 128.7(2) . . ?
C20 Fe2 C29 107.1(2) . . ?
C21 Fe2 C23 68.48(18) . . ?
C21 Fe2 C24 68.66(19) . . ?
C21 Fe2 C26 116.8(2) . . ?
C21 Fe2 C27 152.5(2) . . ?
C21 Fe2 C28 162.8(2) . . ?
C21 Fe2 C29 123.6(2) . . ?
C22 Fe2 C21 40.47(19) . . ?
C22 Fe2 C23 40.88(18) . . ?
C22 Fe2 C24 68.16(19) . . ?
C22 Fe2 C26 108.15(19) . . ?
C22 Fe2 C27 121.6(2) . . ?
C22 Fe2 C28 156.4(2) . . ?
C22 Fe2 C29 161.8(2) . . ?
C23 Fe2 C24 40.02(18) . . ?
C25 Fe2 C20 118.2(2) . . ?
C25 Fe2 C21 105.8(2) . . ?
C25 Fe2 C22 126.4(2) . . ?
C25 Fe2 C23 165.6(2) . . ?
C25 Fe2 C24 151.8(2) . . ?
C25 Fe2 C26 39.9(2) . . ?
C25 Fe2 C27 66.2(2) . . ?
C25 Fe2 C28 66.4(2) . . ?
C25 Fe2 C29 39.8(2) . . ?
C26 Fe2 C23 129.68(19) . . ?
C26 Fe2 C24 167.7(2) . . ?
C26 Fe2 C28 67.86(19) . . ?
C26 Fe2 C29 68.5(2) . . ?
C27 Fe2 C23 112.43(19) . . ?
C27 Fe2 C24 130.96(19) . . ?
C27 Fe2 C26 39.99(19) . . ?
C27 Fe2 C28 40.37(19) . . ?
C27 Fe2 C29 68.2(2) . . ?
C28 Fe2 C23 122.7(2) . . ?
C28 Fe2 C24 110.48(19) . . ?
C29 Fe2 C23 154.3(2) . . ?
C29 Fe2 C24 118.80(19) . . ?
C29 Fe2 C28 40.6(2) . . ?
C11 Si11 H11 107.7 . . ?
C111 Si11 H11 107.7 . . ?
C111 Si11 C11 107.2(2) . . ?
C111 Si11 C112 109.5(2) . . ?
C112 Si11 H11 107.7 . . ?
C112 Si11 C11 116.7(2) . . ?
C12 Si12 H12 107.0 . . ?
C121 Si12 H12 107.0 . . ?
C121 Si12 C12 107.9(2) . . ?
C122 Si12 H12 107.0 . . ?
C122 Si12 C12 119.0(2) . . ?
C122 Si12 C121 108.4(2) . . ?
C13 Si13 H13 106.8 . . ?
C13 Si13 C131 108.3(2) . . ?
C131 Si13 H13 106.8 . . ?
C132 Si13 H13 106.8 . . ?
C132 Si13 C13 118.6(2) . . ?
C132 Si13 C131 109.0(2) . . ?
C14 Si14 H14 109.0 . . ?
C141 Si14 H14 109.0 . . ?
C141 Si14 C14 107.6(2) . . ?
C142 Si14 H14 109.0 . . ?
C142 Si14 C14 115.7(2) . . ?
C142 Si14 C141 106.3(3) . . ?
C16 Si16 H16 109.3 . . ?
C161 Si16 H16 109.3 . . ?
C161 Si16 C16 105.3(2) . . ?
C162 Si16 H16 109.3 . . ?
C162 Si16 C16 116.6(2) . . ?
C162 Si16 C161 106.8(2) . . ?
C17 Si17 H17 106.4 . . ?
C171 Si17 H17 106.4 . . ?
C171 Si17 C17 109.1(2) . . ?
C172 Si17 H17 106.4 . . ?
C172 Si17 C17 119.8(2) . . ?
C172 Si17 C171 108.0(2) . . ?
C18 Si18 H18 107.0 . . ?
C181 Si18 H18 107.0 . . ?
C181 Si18 C18 108.3(2) . . ?
C182 Si18 H18 107.0 . . ?
C182 Si18 C18 118.5(2) . . ?
C182 Si18 C181 108.4(2) . . ?
C19 Si19 H19 108.2 . . ?
C191 Si19 H19 108.2 . . ?
C191 Si19 C19 104.6(2) . . ?
C192 Si19 H19 108.2 . . ?
C192 Si19 C19 117.2(2) . . ?
C192 Si19 C191 110.1(2) . . ?
C21 Si21 H21 109.1 . . ?
C211 Si21 H21 109.1 . . ?
C211 Si21 C21 104.9(2) . . ?
C212 Si21 H21 109.1 . . ?
C212 Si21 C21 117.4(3) . . ?
C212 Si21 C211 107.0(3) . . ?
C22 Si22 H22 106.6 . . ?
C221 Si22 H22 106.6 . . ?
C221 Si22 C22 105.8(2) . . ?
C222 Si22 H22 106.6 . . ?
C222 Si22 C22 119.9(2) . . ?
C222 Si22 C221 110.5(2) . . ?
C23 Si23 H23 107.1 . . ?
C231 Si23 H23 107.1 . . ?
C231 Si23 C23 108.3(2) . . ?
C232 Si23 H23 107.1 . . ?
C232 Si23 C23 118.7(2) . . ?
C232 Si23 C231 108.0(2) . . ?
C24 Si24 H24 108.0 . . ?
C24 Si24 C241 107.8(2) . . ?
C241 Si24 H24 108.0 . . ?
C242 Si24 H24 108.0 . . ?
C242 Si24 C24 115.5(2) . . ?
C242 Si24 C241 109.3(3) . . ?
C26 Si26 H26 108.0 . . ?
C261 Si26 H26 108.0 . . ?
C261 Si26 C26 103.5(3) . . ?
C262 Si26 H26 108.0 . . ?
C262 Si26 C26 117.4(3) . . ?
C262 Si26 C261 111.4(3) . . ?
C27 Si27 H27 107.0 . . ?
C271 Si27 H27 107.0 . . ?
C271 Si27 C27 108.9(3) . . ?
C271 Si27 C272 108.2(3) . . ?
C272 Si27 H27 107.0 . . ?
C272 Si27 C27 118.3(2) . . ?
C28 Si28 H28 106.9 . . ?
C281 Si28 H28 106.9 . . ?
C281 Si28 C28 108.7(2) . . ?
C282 Si28 H28 106.9 . . ?
C282 Si28 C28 117.6(2) . . ?
C282 Si28 C281 109.3(3) . . ?
C29 Si29 H29 108.8 . . ?
C291 Si29 H29 108.8 . . ?
C291 Si29 C29 106.8(3) . . ?
C291 Si29 C292 106.6(3) . . ?
C292 Si29 H29 108.8 . . ?
C292 Si29 C29 116.9(3) . . ?
Br11 C10 Fe1 130.1(2) . . ?
C11 C10 Br11 121.5(3) . . ?
C11 C10 Fe1 72.3(3) . . ?
C11 C10 C14 113.3(4) . . ?
C14 C10 Br11 124.7(3) . . ?
C14 C10 Fe1 72.0(2) . . ?
Si11 C11 Fe1 140.6(3) . . ?
C10 C11 Fe1 67.6(2) . . ?
C10 C11 Si11 124.5(3) . . ?
C10 C11 C12 104.9(4) . . ?
C12 C11 Fe1 69.2(2) . . ?
C12 C11 Si11 128.2(3) . . ?
Si12 C12 Fe1 137.4(2) . . ?
C11 C12 Fe1 70.7(3) . . ?
C11 C12 Si12 125.9(3) . . ?
C11 C12 C13 109.1(4) . . ?
C13 C12 Fe1 69.9(3) . . ?
C13 C12 Si12 123.3(3) . . ?
Si13 C13 Fe1 136.5(2) . . ?
C12 C13 Fe1 69.7(3) . . ?
C12 C13 Si13 127.8(3) . . ?
C12 C13 C14 108.5(4) . . ?
C14 C13 Fe1 70.0(3) . . ?
C14 C13 Si13 122.3(3) . . ?
Si14 C14 Fe1 136.0(2) . . ?
C10 C14 Fe1 67.8(3) . . ?
C10 C14 Si14 128.1(3) . . ?
C10 C14 C13 104.3(4) . . ?
C13 C14 Fe1 69.3(2) . . ?
C13 C14 Si14 126.4(3) . . ?
Br12 C15 Fe1 129.2(2) . . ?
C16 C15 Br12 124.6(4) . . ?
C16 C15 Fe1 71.6(3) . . ?
C16 C15 C19 112.7(4) . . ?
C19 C15 Br12 122.4(3) . . ?
C19 C15 Fe1 72.0(3) . . ?
Si16 C16 Fe1 137.2(2) . . ?
C15 C16 Fe1 68.4(3) . . ?
C15 C16 Si16 127.5(4) . . ?
C15 C16 C17 105.1(4) . . ?
C17 C16 Fe1 70.0(3) . . ?
C17 C16 Si16 125.7(3) . . ?
Si17 C17 Fe1 138.9(2) . . ?
C16 C17 Fe1 69.4(3) . . ?
C16 C17 Si17 122.3(3) . . ?
C16 C17 C18 108.4(4) . . ?
C18 C17 Fe1 70.2(3) . . ?
C18 C17 Si17 127.3(3) . . ?
Si18 C18 Fe1 139.4(2) . . ?
C17 C18 Fe1 69.2(2) . . ?
C17 C18 Si18 122.7(3) . . ?
C19 C18 Fe1 69.6(2) . . ?
C19 C18 Si18 127.3(3) . . ?
C19 C18 C17 107.9(4) . . ?
Si19 C19 Fe1 144.3(2) . . ?
C15 C19 Fe1 68.0(3) . . ?
C15 C19 Si19 123.3(3) . . ?
C15 C19 C18 105.9(4) . . ?
C18 C19 Fe1 70.4(2) . . ?
C18 C19 Si19 126.5(3) . . ?
Br21 C20 Fe2 129.9(3) . . ?
C21 C20 Br21 126.0(4) . . ?
C21 C20 Fe2 71.4(3) . . ?
C21 C20 C24 113.0(4) . . ?
C24 C20 Br21 120.7(4) . . ?
C24 C20 Fe2 71.8(3) . . ?
Si21 C21 Fe2 136.2(3) . . ?
C20 C21 Fe2 68.7(3) . . ?
C20 C21 Si21 126.7(4) . . ?
C20 C21 C22 105.2(4) . . ?
C22 C21 Fe2 69.7(3) . . ?
C22 C21 Si21 126.6(4) . . ?
Si22 C22 Fe2 140.3(3) . . ?
C21 C22 Fe2 69.8(3) . . ?
C21 C22 Si22 122.0(4) . . ?
C21 C22 C23 108.3(4) . . ?
C23 C22 Fe2 70.0(3) . . ?
C23 C22 Si22 127.1(4) . . ?
Si23 C23 Fe2 138.1(3) . . ?
C22 C23 Fe2 69.1(3) . . ?
C22 C23 Si23 123.6(4) . . ?
C24 C23 Fe2 70.0(3) . . ?
C24 C23 Si23 126.7(4) . . ?
C24 C23 C22 108.1(4) . . ?
Si24 C24 Fe2 140.3(3) . . ?
C20 C24 Fe2 68.2(3) . . ?
C20 C24 Si24 125.2(4) . . ?
C20 C24 C23 105.5(4) . . ?
C23 C24 Fe2 70.0(3) . . ?
C23 C24 Si24 126.7(4) . . ?
Br22 C25 Fe2 131.2(3) . . ?
C26 C25 Br22 121.3(4) . . ?
C26 C25 Fe2 72.0(3) . . ?
C29 C25 Br22 124.7(4) . . ?
C29 C25 Fe2 72.2(3) . . ?
C29 C25 C26 113.4(5) . . ?
Si26 C26 Fe2 141.2(3) . . ?
C25 C26 Fe2 68.1(3) . . ?
C25 C26 Si26 124.8(4) . . ?
C25 C26 C27 105.2(4) . . ?
C27 C26 Fe2 69.9(3) . . ?
C27 C26 Si26 127.0(4) . . ?
Si27 C27 Fe2 138.5(3) . . ?
C26 C27 Fe2 70.1(3) . . ?
C26 C27 Si27 125.9(4) . . ?
C26 C27 C28 108.9(5) . . ?
C28 C27 Fe2 70.1(3) . . ?
C28 C27 Si27 123.2(4) . . ?
Si28 C28 Fe2 139.1(3) . . ?
C27 C28 Fe2 69.5(3) . . ?
C27 C28 Si28 127.5(4) . . ?
C27 C28 C29 108.0(4) . . ?
C29 C28 Fe2 69.7(3) . . ?
C29 C28 Si28 122.4(4) . . ?
Si29 C29 Fe2 135.3(3) . . ?
C25 C29 Fe2 68.0(3) . . ?
C25 C29 Si29 128.2(4) . . ?
C25 C29 C28 104.5(5) . . ?
C28 C29 Fe2 69.7(3) . . ?
C28 C29 Si29 126.1(4) . . ?
Si11 C111 H11D 109.5 . . ?
Si11 C111 H11E 109.5 . . ?
Si11 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Si11 C112 H11A 109.5 . . ?
Si11 C112 H11B 109.5 . . ?
Si11 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
Si12 C121 H12D 109.5 . . ?
Si12 C121 H12E 109.5 . . ?
Si12 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
Si12 C122 H12A 109.5 . . ?
Si12 C122 H12B 109.5 . . ?
Si12 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
Si13 C131 H13D 109.5 . . ?
Si13 C131 H13E 109.5 . . ?
Si13 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
Si13 C132 H13A 109.5 . . ?
Si13 C132 H13B 109.5 . . ?
Si13 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
Si14 C141 H14D 109.5 . . ?
Si14 C141 H14E 109.5 . . ?
Si14 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
Si14 C142 H14A 109.5 . . ?
Si14 C142 H14B 109.5 . . ?
Si14 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
Si16 C161 H16D 109.5 . . ?
Si16 C161 H16E 109.5 . . ?
Si16 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
Si16 C162 H16A 109.5 . . ?
Si16 C162 H16B 109.5 . . ?
Si16 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
Si17 C171 H17D 109.5 . . ?
Si17 C171 H17E 109.5 . . ?
Si17 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
Si17 C172 H17A 109.5 . . ?
Si17 C172 H17B 109.5 . . ?
Si17 C172 H17C 109.5 . . ?
H17A C172 H17B 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
Si18 C181 H18D 109.5 . . ?
Si18 C181 H18E 109.5 . . ?
Si18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
Si18 C182 H18A 109.5 . . ?
Si18 C182 H18B 109.5 . . ?
Si18 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
Si19 C191 H19D 109.5 . . ?
Si19 C191 H19E 109.5 . . ?
Si19 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
Si19 C192 H19A 109.5 . . ?
Si19 C192 H19B 109.5 . . ?
Si19 C192 H19C 109.5 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si22 C221 H22D 109.5 . . ?
Si22 C221 H22E 109.5 . . ?
Si22 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
Si22 C222 H22A 109.5 . . ?
Si22 C222 H22B 109.5 . . ?
Si22 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
Si23 C231 H23A 109.5 . . ?
Si23 C231 H23B 109.5 . . ?
Si23 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
Si23 C232 H23D 109.5 . . ?
Si23 C232 H23E 109.5 . . ?
Si23 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
Si24 C241 H24A 109.5 . . ?
Si24 C241 H24B 109.5 . . ?
Si24 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
Si24 C242 H24D 109.5 . . ?
Si24 C242 H24E 109.5 . . ?
Si24 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
Si26 C261 H26D 109.5 . . ?
Si26 C261 H26E 109.5 . . ?
Si26 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
Si26 C262 H26A 109.5 . . ?
Si26 C262 H26B 109.5 . . ?
Si26 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
Si27 C271 H27D 109.5 . . ?
Si27 C271 H27E 109.5 . . ?
Si27 C271 H27F 109.5 . . ?
H27D C271 H27E 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
Si27 C272 H27A 109.5 . . ?
Si27 C272 H27B 109.5 . . ?
Si27 C272 H27C 109.5 . . ?
H27A C272 H27B 109.5 . . ?
H27A C272 H27C 109.5 . . ?
H27B C272 H27C 109.5 . . ?
Si28 C281 H28D 109.5 . . ?
Si28 C281 H28E 109.5 . . ?
Si28 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
Si28 C282 H28A 109.5 . . ?
Si28 C282 H28B 109.5 . . ?
Si28 C282 H28C 109.5 . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
Si29 C291 H29A 109.5 . . ?
Si29 C291 H29B 109.5 . . ?
Si29 C291 H29C 109.5 . . ?
H29A C291 H29B 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
Si29 C292 H29D 109.5 . . ?
Si29 C292 H29E 109.5 . . ?
Si29 C292 H29F 109.5 . . ?
H29D C292 H29E 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 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
Br11 C10 C11 Fe1 -126.7(3) . . . . ?
Br11 C10 C11 Si11 10.3(6) . . . . ?
Br11 C10 C11 C12 173.7(3) . . . . ?
Br11 C10 C14 Fe1 126.8(4) . . . . ?
Br11 C10 C14 Si14 -5.1(6) . . . . ?
Br11 C10 C14 C13 -173.1(3) . . . . ?
Br12 C15 C16 Fe1 125.4(4) . . . . ?
Br12 C15 C16 Si16 -8.3(6) . . . . ?
Br12 C15 C16 C17 -173.8(3) . . . . ?
Br12 C15 C19 Fe1 -125.5(3) . . . . ?
Br12 C15 C19 Si19 16.0(6) . . . . ?
Br12 C15 C19 C18 173.9(3) . . . . ?
Br21 C20 C21 Fe2 -126.4(4) . . . . ?
Br21 C20 C21 Si21 6.1(7) . . . . ?
Br21 C20 C21 C22 173.0(4) . . . . ?
Br21 C20 C24 Fe2 126.2(4) . . . . ?
Br21 C20 C24 Si24 -10.9(6) . . . . ?
Br21 C20 C24 C23 -173.3(3) . . . . ?
Br22 C25 C26 Fe2 127.8(4) . . . . ?
Br22 C25 C26 Si26 -10.2(6) . . . . ?
Br22 C25 C26 C27 -171.7(4) . . . . ?
Br22 C25 C29 Fe2 -128.3(4) . . . . ?
Br22 C25 C29 Si29 2.8(7) . . . . ?
Br22 C25 C29 C28 171.1(4) . . . . ?
Fe1 C10 C11 Si11 137.0(4) . . . . ?
Fe1 C10 C11 C12 -59.6(3) . . . . ?
Fe1 C10 C14 Si14 -131.9(4) . . . . ?
Fe1 C10 C14 C13 60.1(3) . . . . ?
Fe1 C11 C12 Si12 135.2(4) . . . . ?
Fe1 C11 C12 C13 -59.5(3) . . . . ?
Fe1 C12 C13 Si13 133.8(4) . . . . ?
Fe1 C12 C13 C14 -59.5(3) . . . . ?
Fe1 C13 C14 Si14 132.5(4) . . . . ?
Fe1 C13 C14 C10 -59.2(3) . . . . ?
Fe1 C15 C16 Si16 -133.7(4) . . . . ?
Fe1 C15 C16 C17 60.8(3) . . . . ?
Fe1 C15 C19 Si19 141.5(3) . . . . ?
Fe1 C15 C19 C18 -60.6(3) . . . . ?
Fe1 C16 C17 Si17 -135.6(3) . . . . ?
Fe1 C16 C17 C18 59.6(3) . . . . ?
Fe1 C17 C18 Si18 -136.2(3) . . . . ?
Fe1 C17 C18 C19 59.0(3) . . . . ?
Fe1 C18 C19 Si19 -144.0(4) . . . . ?
Fe1 C18 C19 C15 59.0(3) . . . . ?
Fe2 C20 C21 Si21 132.5(4) . . . . ?
Fe2 C20 C21 C22 -60.6(3) . . . . ?
Fe2 C20 C24 Si24 -137.1(4) . . . . ?
Fe2 C20 C24 C23 60.4(3) . . . . ?
Fe2 C21 C22 Si22 137.4(4) . . . . ?
Fe2 C21 C22 C23 -59.6(3) . . . . ?
Fe2 C22 C23 Si23 134.7(4) . . . . ?
Fe2 C22 C23 C24 -59.4(3) . . . . ?
Fe2 C23 C24 Si24 138.6(4) . . . . ?
Fe2 C23 C24 C20 -59.2(3) . . . . ?
Fe2 C25 C26 Si26 -138.1(4) . . . . ?
Fe2 C25 C26 C27 60.5(3) . . . . ?
Fe2 C25 C29 Si29 131.1(4) . . . . ?
Fe2 C25 C29 C28 -60.6(3) . . . . ?
Fe2 C26 C27 Si27 -136.1(4) . . . . ?
Fe2 C26 C27 C28 59.6(3) . . . . ?
Fe2 C27 C28 Si28 -136.9(4) . . . . ?
Fe2 C27 C28 C29 59.2(3) . . . . ?
Fe2 C28 C29 Si29 -131.9(4) . . . . ?
Fe2 C28 C29 C25 59.4(3) . . . . ?
Si11 C11 C12 Fe1 -138.9(4) . . . . ?
Si11 C11 C12 Si12 -3.7(6) . . . . ?
Si11 C11 C12 C13 161.6(3) . . . . ?
Si12 C12 C13 Fe1 -134.2(3) . . . . ?
Si12 C12 C13 Si13 -0.5(6) . . . . ?
Si12 C12 C13 C14 166.3(3) . . . . ?
Si13 C13 C14 Fe1 -133.1(3) . . . . ?
Si13 C13 C14 Si14 -0.6(6) . . . . ?
Si13 C13 C14 C10 167.7(3) . . . . ?
Si16 C16 C17 Fe1 134.4(4) . . . . ?
Si16 C16 C17 Si17 -1.2(6) . . . . ?
Si16 C16 C17 C18 -166.0(3) . . . . ?
Si17 C17 C18 Fe1 137.1(4) . . . . ?
Si17 C17 C18 Si18 0.9(6) . . . . ?
Si17 C17 C18 C19 -164.0(3) . . . . ?
Si18 C18 C19 Fe1 137.3(4) . . . . ?
Si18 C18 C19 Si19 -6.7(6) . . . . ?
Si18 C18 C19 C15 -163.7(3) . . . . ?
Si21 C21 C22 Fe2 -133.2(4) . . . . ?
Si21 C21 C22 Si22 4.2(6) . . . . ?
Si21 C21 C22 C23 167.2(4) . . . . ?
Si22 C22 C23 Fe2 -138.7(4) . . . . ?
Si22 C22 C23 Si23 -4.0(6) . . . . ?
Si22 C22 C23 C24 161.9(4) . . . . ?
Si23 C23 C24 Fe2 -135.8(4) . . . . ?
Si23 C23 C24 Si24 2.8(7) . . . . ?
Si23 C23 C24 C20 165.0(4) . . . . ?
Si26 C26 C27 Fe2 139.8(4) . . . . ?
Si26 C26 C27 Si27 3.6(7) . . . . ?
Si26 C26 C27 C28 -160.7(4) . . . . ?
Si27 C27 C28 Fe2 135.6(4) . . . . ?
Si27 C27 C28 Si28 -1.3(7) . . . . ?
Si27 C27 C28 C29 -165.2(4) . . . . ?
Si28 C28 C29 Fe2 136.0(4) . . . . ?
Si28 C28 C29 Si29 4.1(6) . . . . ?
Si28 C28 C29 C25 -164.5(4) . . . . ?
C10 C11 C12 Fe1 58.5(3) . . . . ?
C10 C11 C12 Si12 -166.2(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C10 C14 Fe1 -60.8(3) . . . . ?
C11 C10 C14 Si14 167.3(3) . . . . ?
C11 C10 C14 C13 -0.7(5) . . . . ?
C11 C12 C13 Fe1 60.0(3) . . . . ?
C11 C12 C13 Si13 -166.2(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 Fe1 59.2(3) . . . . ?
C12 C13 C14 Si14 -168.2(3) . . . . ?
C12 C13 C14 C10 0.1(5) . . . . ?
C14 C10 C11 Fe1 60.6(3) . . . . ?
C14 C10 C11 Si11 -162.4(3) . . . . ?
C14 C10 C11 C12 1.1(5) . . . . ?
C15 C16 C17 Fe1 -59.7(3) . . . . ?
C15 C16 C17 Si17 164.7(3) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C15 C19 Fe1 60.2(3) . . . . ?
C16 C15 C19 Si19 -158.3(3) . . . . ?
C16 C15 C19 C18 -0.4(5) . . . . ?
C16 C17 C18 Fe1 -59.1(3) . . . . ?
C16 C17 C18 Si18 164.8(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 Fe1 -58.7(3) . . . . ?
C17 C18 C19 Si19 157.3(3) . . . . ?
C17 C18 C19 C15 0.3(5) . . . . ?
C19 C15 C16 Fe1 -60.4(3) . . . . ?
C19 C15 C16 Si16 165.9(3) . . . . ?
C19 C15 C16 C17 0.3(5) . . . . ?
C20 C21 C22 Fe2 59.9(3) . . . . ?
C20 C21 C22 Si22 -162.7(4) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C20 C24 Fe2 -59.8(4) . . . . ?
C21 C20 C24 Si24 163.1(4) . . . . ?
C21 C20 C24 C23 0.6(6) . . . . ?
C21 C22 C23 Fe2 59.5(3) . . . . ?
C21 C22 C23 Si23 -165.8(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 Fe2 58.8(3) . . . . ?
C22 C23 C24 Si24 -162.6(4) . . . . ?
C22 C23 C24 C20 -0.4(5) . . . . ?
C24 C20 C21 Fe2 60.0(4) . . . . ?
C24 C20 C21 Si21 -167.4(4) . . . . ?
C24 C20 C21 C22 -0.5(6) . . . . ?
C25 C26 C27 Fe2 -59.3(3) . . . . ?
C25 C26 C27 Si27 164.6(4) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C25 C29 Fe2 60.5(4) . . . . ?
C26 C25 C29 Si29 -168.4(4) . . . . ?
C26 C25 C29 C28 -0.1(6) . . . . ?
C26 C27 C28 Fe2 -59.6(3) . . . . ?
C26 C27 C28 Si28 163.5(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 Fe2 -59.2(3) . . . . ?
C27 C28 C29 Si29 168.9(4) . . . . ?
C27 C28 C29 C25 0.3(5) . . . . ?
C29 C25 C26 Fe2 -60.6(4) . . . . ?
C29 C25 C26 Si26 161.4(4) . . . . ?
C29 C25 C26 C27 -0.1(6) . . . . ?
C111 Si11 C11 Fe1 162.6(4) . . . . ?
C111 Si11 C11 C10 66.4(5) . . . . ?
C111 Si11 C11 C12 -93.0(4) . . . . ?
C112 Si11 C11 Fe1 39.5(5) . . . . ?
C112 Si11 C11 C10 -56.7(5) . . . . ?
C112 Si11 C11 C12 143.9(4) . . . . ?
C121 Si12 C12 Fe1 164.9(3) . . . . ?
C121 Si12 C12 C11 64.3(5) . . . . ?
C121 Si12 C12 C13 -99.0(4) . . . . ?
C122 Si12 C12 Fe1 41.1(4) . . . . ?
C122 Si12 C12 C11 -59.5(5) . . . . ?
C122 Si12 C12 C13 137.1(4) . . . . ?
C131 Si13 C13 Fe1 163.1(3) . . . . ?
C131 Si13 C13 C12 62.7(5) . . . . ?
C131 Si13 C13 C14 -102.4(4) . . . . ?
C132 Si13 C13 Fe1 38.2(4) . . . . ?
C132 Si13 C13 C12 -62.1(5) . . . . ?
C132 Si13 C13 C14 132.8(4) . . . . ?
C141 Si14 C14 Fe1 162.8(3) . . . . ?
C141 Si14 C14 C10 -100.1(5) . . . . ?
C141 Si14 C14 C13 65.4(4) . . . . ?
C142 Si14 C14 Fe1 -78.5(4) . . . . ?
C142 Si14 C14 C10 18.5(5) . . . . ?
C142 Si14 C14 C13 -175.9(4) . . . . ?
C161 Si16 C16 Fe1 166.6(3) . . . . ?
C161 Si16 C16 C15 -95.0(4) . . . . ?
C161 Si16 C16 C17 67.7(4) . . . . ?
C162 Si16 C16 Fe1 -75.3(4) . . . . ?
C162 Si16 C16 C15 23.1(5) . . . . ?
C162 Si16 C16 C17 -174.2(4) . . . . ?
C171 Si17 C17 Fe1 163.6(3) . . . . ?
C171 Si17 C17 C16 -101.2(4) . . . . ?
C171 Si17 C17 C18 60.6(4) . . . . ?
C172 Si17 C17 Fe1 38.4(5) . . . . ?
C172 Si17 C17 C16 133.6(4) . . . . ?
C172 Si17 C17 C18 -64.6(5) . . . . ?
C181 Si18 C18 Fe1 167.1(3) . . . . ?
C181 Si18 C18 C17 -97.1(4) . . . . ?
C181 Si18 C18 C19 64.7(5) . . . . ?
C182 Si18 C18 Fe1 43.2(4) . . . . ?
C182 Si18 C18 C17 139.0(4) . . . . ?
C182 Si18 C18 C19 -59.2(5) . . . . ?
C191 Si19 C19 Fe1 159.0(4) . . . . ?
C191 Si19 C19 C15 60.6(4) . . . . ?
C191 Si19 C19 C18 -92.6(4) . . . . ?
C192 Si19 C19 Fe1 36.7(5) . . . . ?
C192 Si19 C19 C15 -61.6(5) . . . . ?
C192 Si19 C19 C18 145.1(4) . . . . ?
C211 Si21 C21 Fe2 -168.1(4) . . . . ?
C211 Si21 C21 C20 94.8(5) . . . . ?
C211 Si21 C21 C22 -69.4(5) . . . . ?
C212 Si21 C21 Fe2 73.3(5) . . . . ?
C212 Si21 C21 C20 -23.8(6) . . . . ?
C212 Si21 C21 C22 172.1(5) . . . . ?
C221 Si22 C22 Fe2 -165.1(4) . . . . ?
C221 Si22 C22 C21 98.3(4) . . . . ?
C221 Si22 C22 C23 -61.3(5) . . . . ?
C222 Si22 C22 Fe2 -39.5(5) . . . . ?
C222 Si22 C22 C21 -136.1(4) . . . . ?
C222 Si22 C22 C23 64.3(5) . . . . ?
C231 Si23 C23 Fe2 -162.8(4) . . . . ?
C231 Si23 C23 C22 101.5(4) . . . . ?
C231 Si23 C23 C24 -61.8(5) . . . . ?
C232 Si23 C23 Fe2 -39.3(5) . . . . ?
C232 Si23 C23 C22 -135.0(4) . . . . ?
C232 Si23 C23 C24 61.7(5) . . . . ?
C241 Si24 C24 Fe2 -161.1(4) . . . . ?
C241 Si24 C24 C20 -63.1(5) . . . . ?
C241 Si24 C24 C23 95.7(5) . . . . ?
C242 Si24 C24 Fe2 -38.6(5) . . . . ?
C242 Si24 C24 C20 59.4(5) . . . . ?
C242 Si24 C24 C23 -141.8(4) . . . . ?
C261 Si26 C26 Fe2 -164.5(5) . . . . ?
C261 Si26 C26 C25 -66.4(5) . . . . ?
C261 Si26 C26 C27 91.0(5) . . . . ?
C262 Si26 C26 Fe2 -41.3(6) . . . . ?
C262 Si26 C26 C25 56.8(5) . . . . ?
C262 Si26 C26 C27 -145.8(4) . . . . ?
C271 Si27 C27 Fe2 -166.5(4) . . . . ?
C271 Si27 C27 C26 -65.8(5) . . . . ?
C271 Si27 C27 C28 96.4(5) . . . . ?
C272 Si27 C27 Fe2 -42.5(5) . . . . ?
C272 Si27 C27 C26 58.2(5) . . . . ?
C272 Si27 C27 C28 -139.6(4) . . . . ?
C281 Si28 C28 Fe2 -163.1(4) . . . . ?
C281 Si28 C28 C27 -60.9(5) . . . . ?
C281 Si28 C28 C29 100.9(5) . . . . ?
C282 Si28 C28 Fe2 -38.4(6) . . . . ?
C282 Si28 C28 C27 63.9(5) . . . . ?
C282 Si28 C28 C29 -134.4(4) . . . . ?
C291 Si29 C29 Fe2 -166.6(4) . . . . ?
C291 Si29 C29 C25 96.6(5) . . . . ?
C291 Si29 C29 C28 -69.3(5) . . . . ?
C292 Si29 C29 Fe2 74.2(5) . . . . ?
C292 Si29 C29 C25 -22.6(6) . . . . ?
C292 Si29 C29 C28 171.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9218(5)
2 0.0782(5)

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

data_cc
_database_code_depnum_ccdc_archive 'CCDC 2248057'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
susanne.rupf@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        4a
_chemical_formula_moiety         'C26 H58 Fe Si8'
_chemical_formula_sum            'C26 H58 Fe Si8'
_chemical_formula_weight         651.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   18.8023(14)
_cell_length_b                   16.3214(13)
_cell_length_c                   11.9698(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.187(3)
_cell_angle_gamma                90
_cell_volume                     3663.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.302
_cell_measurement_theta_min      2.172
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0780 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25907
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                6203
_reflns_number_total             6673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2741 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), Si3(H3), Si4(H4), Si5(H5), Si6(H6), Si7(H7), Si8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12)
2.c Idealised Me refined as rotating group:
 C10(H10C,H10A,H10B), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.50504(4) 0.78216(4) 0.51418(5) 0.00990(19) Uani 1 1 d . . . . .
Si1 Si 0.59553(8) 0.73807(10) 0.79740(13) 0.0170(3) Uani 1 1 d . . . . .
H1 H 0.564146 0.762561 0.852512 0.020 Uiso 1 1 calc R U . . .
Si2 Si 0.42139(8) 0.82503(10) 0.75273(13) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.379864 0.849243 0.707256 0.021 Uiso 1 1 calc R U . . .
Si3 Si 0.32921(8) 0.67601(10) 0.55093(13) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.318973 0.652652 0.474212 0.020 Uiso 1 1 calc R U . . .
Si4 Si 0.46372(8) 0.58055(10) 0.39597(13) 0.0164(3) Uani 1 1 d . . . . .
H4 H 0.511690 0.568507 0.368878 0.020 Uiso 1 1 calc R U . . .
Si5 Si 0.63538(8) 0.61995(10) 0.55660(13) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.669800 0.647236 0.612385 0.019 Uiso 1 1 calc R U . . .
Si6 Si 0.36163(8) 0.87369(10) 0.34034(13) 0.0166(3) Uani 1 1 d . . . . .
H6 H 0.338545 0.818501 0.340754 0.020 Uiso 1 1 calc R U . . .
Si7 Si 0.52141(9) 0.79624(10) 0.20734(13) 0.0182(3) Uani 1 1 d . . . . .
H7 H 0.470791 0.786851 0.178555 0.022 Uiso 1 1 calc R U . . .
Si8 Si 0.67624(8) 0.86211(10) 0.40410(14) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.686158 0.826625 0.338927 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5370(3) 0.7236(3) 0.6655(5) 0.0128(11) Uani 1 1 d . . . . .
C2 C 0.4623(3) 0.7470(3) 0.6609(5) 0.0138(11) Uani 1 1 d . . . . .
C3 C 0.4260(3) 0.7051(3) 0.5670(5) 0.0135(11) Uani 1 1 d . . . . .
C4 C 0.4781(3) 0.6573(4) 0.5113(5) 0.0144(11) Uani 1 1 d . . . . .
C5 C 0.5470(3) 0.6702(3) 0.5716(5) 0.0159(12) Uani 1 1 d . . . . .
C6 C 0.4562(3) 0.8660(3) 0.4001(4) 0.0124(11) Uani 1 1 d . . . . .
C7 C 0.5199(3) 0.8328(3) 0.3553(5) 0.0137(11) Uani 1 1 d . . . . .
C8 C 0.5801(3) 0.8523(4) 0.4340(5) 0.0148(11) Uani 1 1 d . . . . .
C9 C 0.5532(3) 0.8958(3) 0.5247(5) 0.0135(11) Uani 1 1 d . . . . .
H9 H 0.580820 0.915978 0.588438 0.016 Uiso 1 1 calc R U . . .
C10 C 0.6720(3) 0.8085(4) 0.7931(5) 0.0229(13) Uani 1 1 d . . . . .
H10C H 0.688348 0.824734 0.869525 0.034 Uiso 1 1 calc R U . . .
H10A H 0.657444 0.857370 0.749573 0.034 Uiso 1 1 calc R U . . .
H10B H 0.710916 0.780968 0.757817 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6229(3) 0.6368(4) 0.8559(5) 0.0224(13) Uani 1 1 d . . . . .
H11A H 0.581173 0.600690 0.855129 0.034 Uiso 1 1 calc R U . . .
H11B H 0.643193 0.643581 0.933053 0.034 Uiso 1 1 calc R U . . .
H11C H 0.658658 0.612514 0.810352 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4781(3) 0.9041(3) 0.5046(5) 0.0140(11) Uani 1 1 d . . . . .
H12 H 0.447343 0.930623 0.552779 0.017 Uiso 1 1 calc R U . . .
C20 C 0.4810(3) 0.9120(4) 0.7979(5) 0.0218(13) Uani 1 1 d . . . . .
H20A H 0.456773 0.947282 0.849502 0.033 Uiso 1 1 calc R U . . .
H20B H 0.492406 0.943865 0.732193 0.033 Uiso 1 1 calc R U . . .
H20C H 0.525064 0.890624 0.835874 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3846(4) 0.7751(4) 0.8771(6) 0.0297(16) Uani 1 1 d . . . . .
H21A H 0.421704 0.741443 0.916307 0.045 Uiso 1 1 calc R U . . .
H21B H 0.344002 0.740403 0.852126 0.045 Uiso 1 1 calc R U . . .
H21C H 0.368922 0.817382 0.928015 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2594(3) 0.7540(4) 0.5748(6) 0.0232(13) Uani 1 1 d . . . . .
H30A H 0.267678 0.776713 0.650487 0.035 Uiso 1 1 calc R U . . .
H30B H 0.212245 0.728237 0.566901 0.035 Uiso 1 1 calc R U . . .
H30C H 0.261622 0.798178 0.519684 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3188(3) 0.5924(4) 0.6548(6) 0.0267(14) Uani 1 1 d . . . . .
H31A H 0.353016 0.548586 0.642690 0.040 Uiso 1 1 calc R U . . .
H31B H 0.270208 0.570516 0.645500 0.040 Uiso 1 1 calc R U . . .
H31C H 0.327730 0.614274 0.730803 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4057(3) 0.6130(4) 0.2714(5) 0.0231(13) Uani 1 1 d . . . . .
H40A H 0.358391 0.588217 0.274468 0.035 Uiso 1 1 calc R U . . .
H40B H 0.426877 0.595029 0.203092 0.035 Uiso 1 1 calc R U . . .
H40C H 0.401208 0.672809 0.270930 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4294(4) 0.4818(4) 0.4507(5) 0.0272(14) Uani 1 1 d . . . . .
H41A H 0.458456 0.465744 0.518450 0.041 Uiso 1 1 calc R U . . .
H41B H 0.432007 0.438996 0.393647 0.041 Uiso 1 1 calc R U . . .
H41C H 0.379718 0.488825 0.468571 0.041 Uiso 1 1 calc R U . . .
C50 C 0.6764(3) 0.6250(4) 0.4204(5) 0.0236(13) Uani 1 1 d . . . . .
H50A H 0.651152 0.587777 0.366921 0.035 Uiso 1 1 calc R U . . .
H50B H 0.726642 0.608829 0.430937 0.035 Uiso 1 1 calc R U . . .
H50C H 0.673107 0.681151 0.391386 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6299(3) 0.5107(4) 0.6022(5) 0.0222(13) Uani 1 1 d . . . . .
H51A H 0.605081 0.507792 0.671334 0.033 Uiso 1 1 calc R U . . .
H51B H 0.678111 0.488378 0.615800 0.033 Uiso 1 1 calc R U . . .
H51C H 0.603574 0.478799 0.543464 0.033 Uiso 1 1 calc R U . . .
C60 C 0.3157(3) 0.9450(4) 0.4336(6) 0.0267(14) Uani 1 1 d . . . . .
H60A H 0.323825 0.926795 0.511501 0.040 Uiso 1 1 calc R U . . .
H60B H 0.264382 0.945076 0.412047 0.040 Uiso 1 1 calc R U . . .
H60C H 0.334712 1.000439 0.426144 0.040 Uiso 1 1 calc R U . . .
C61 C 0.3514(3) 0.9178(4) 0.1971(5) 0.0275(14) Uani 1 1 d . . . . .
H61A H 0.383515 0.964782 0.192429 0.041 Uiso 1 1 calc R U . . .
H61B H 0.301977 0.935884 0.180836 0.041 Uiso 1 1 calc R U . . .
H61C H 0.363174 0.876187 0.142494 0.041 Uiso 1 1 calc R U . . .
C70 C 0.5720(4) 0.7016(4) 0.1785(5) 0.0236(13) Uani 1 1 d . . . . .
H70A H 0.623156 0.711874 0.193003 0.035 Uiso 1 1 calc R U . . .
H70B H 0.561944 0.685665 0.099949 0.035 Uiso 1 1 calc R U . . .
H70C H 0.557447 0.657316 0.227227 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5568(4) 0.8814(4) 0.1229(5) 0.0282(15) Uani 1 1 d . . . . .
H71A H 0.530890 0.932072 0.136889 0.042 Uiso 1 1 calc R U . . .
H71B H 0.550484 0.867673 0.043105 0.042 Uiso 1 1 calc R U . . .
H71C H 0.607660 0.889255 0.144455 0.042 Uiso 1 1 calc R U . . .
C80 C 0.7412(3) 0.8389(4) 0.5242(6) 0.0270(14) Uani 1 1 d . . . . .
H80A H 0.730884 0.873112 0.588357 0.040 Uiso 1 1 calc R U . . .
H80B H 0.789639 0.850356 0.503228 0.040 Uiso 1 1 calc R U . . .
H80C H 0.737439 0.780975 0.544545 0.040 Uiso 1 1 calc R U . . .
C81 C 0.6862(4) 0.9723(4) 0.3655(6) 0.0296(15) Uani 1 1 d . . . . .
H81A H 0.654985 0.984492 0.298386 0.044 Uiso 1 1 calc R U . . .
H81B H 0.735857 0.983116 0.350317 0.044 Uiso 1 1 calc R U . . .
H81C H 0.673004 1.007001 0.427481 0.044 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
Fe01 C1 2.097(5) . ?
Fe01 C2 2.066(6) . ?
Fe01 C3 2.081(5) . ?
Fe01 C4 2.100(6) . ?
Fe01 C5 2.087(6) . ?
Fe01 C6 2.097(5) . ?
Fe01 C7 2.111(5) . ?
Fe01 C8 2.103(6) . ?
Fe01 C9 2.063(5) . ?
Fe01 C12 2.055(6) . ?
Si1 H1 1.0000 . ?
Si1 C1 1.873(6) . ?
Si1 C10 1.845(7) . ?
Si1 C11 1.853(6) . ?
Si2 H2 1.0000 . ?
Si2 C2 1.883(6) . ?
Si2 C20 1.864(6) . ?
Si2 C21 1.873(7) . ?
Si3 H3 1.0000 . ?
Si3 C3 1.877(6) . ?
Si3 C30 1.866(6) . ?
Si3 C31 1.866(7) . ?
Si4 H4 1.0000 . ?
Si4 C4 1.869(6) . ?
Si4 C40 1.859(6) . ?
Si4 C41 1.873(6) . ?
Si5 H5 1.0000 . ?
Si5 C5 1.873(6) . ?
Si5 C50 1.856(6) . ?
Si5 C51 1.869(6) . ?
Si6 H6 1.0000 . ?
Si6 C6 1.872(5) . ?
Si6 C60 1.867(7) . ?
Si6 C61 1.857(7) . ?
Si7 H7 1.0000 . ?
Si7 C7 1.872(6) . ?
Si7 C70 1.860(6) . ?
Si7 C71 1.870(7) . ?
Si8 H8 1.0000 . ?
Si8 C8 1.875(5) . ?
Si8 C80 1.857(7) . ?
Si8 C81 1.870(7) . ?
C1 C2 1.453(7) . ?
C1 C5 1.445(8) . ?
C2 C3 1.444(8) . ?
C3 C4 1.451(8) . ?
C4 C5 1.452(8) . ?
C6 C7 1.452(7) . ?
C6 C12 1.430(8) . ?
C7 C8 1.454(8) . ?
C8 C9 1.422(8) . ?
C9 H9 0.9500 . ?
C9 C12 1.422(8) . ?
C10 H10C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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 Fe01 C4 68.0(2) . . ?
C1 Fe01 C6 160.8(2) . . ?
C1 Fe01 C7 155.3(2) . . ?
C1 Fe01 C8 118.9(2) . . ?
C2 Fe01 C1 40.9(2) . . ?
C2 Fe01 C3 40.8(2) . . ?
C2 Fe01 C4 68.6(2) . . ?
C2 Fe01 C5 68.8(2) . . ?
C2 Fe01 C6 123.8(2) . . ?
C2 Fe01 C7 163.8(2) . . ?
C2 Fe01 C8 148.8(2) . . ?
C3 Fe01 C1 68.2(2) . . ?
C3 Fe01 C4 40.6(2) . . ?
C3 Fe01 C5 68.4(2) . . ?
C3 Fe01 C6 107.7(2) . . ?
C3 Fe01 C7 130.9(2) . . ?
C3 Fe01 C8 170.4(2) . . ?
C4 Fe01 C7 114.4(2) . . ?
C4 Fe01 C8 133.6(2) . . ?
C5 Fe01 C1 40.4(2) . . ?
C5 Fe01 C4 40.6(2) . . ?
C5 Fe01 C6 157.3(2) . . ?
C5 Fe01 C7 124.6(2) . . ?
C5 Fe01 C8 112.1(2) . . ?
C6 Fe01 C4 121.9(2) . . ?
C6 Fe01 C7 40.4(2) . . ?
C6 Fe01 C8 67.9(2) . . ?
C8 Fe01 C7 40.4(2) . . ?
C9 Fe01 C1 105.1(2) . . ?
C9 Fe01 C2 113.2(2) . . ?
C9 Fe01 C3 147.6(2) . . ?
C9 Fe01 C4 167.9(2) . . ?
C9 Fe01 C5 127.8(2) . . ?
C9 Fe01 C6 67.8(2) . . ?
C9 Fe01 C7 67.5(2) . . ?
C9 Fe01 C8 39.9(2) . . ?
C12 Fe01 C1 122.9(2) . . ?
C12 Fe01 C2 101.9(2) . . ?
C12 Fe01 C3 115.1(2) . . ?
C12 Fe01 C4 151.7(2) . . ?
C12 Fe01 C5 162.2(2) . . ?
C12 Fe01 C6 40.3(2) . . ?
C12 Fe01 C7 67.6(2) . . ?
C12 Fe01 C8 67.6(2) . . ?
C12 Fe01 C9 40.4(2) . . ?
C1 Si1 H1 105.6 . . ?
C10 Si1 H1 105.6 . . ?
C10 Si1 C1 117.8(3) . . ?
C10 Si1 C11 111.8(3) . . ?
C11 Si1 H1 105.6 . . ?
C11 Si1 C1 109.6(3) . . ?
C2 Si2 H2 106.6 . . ?
C20 Si2 H2 106.6 . . ?
C20 Si2 C2 115.0(3) . . ?
C20 Si2 C21 110.4(3) . . ?
C21 Si2 H2 106.6 . . ?
C21 Si2 C2 111.1(3) . . ?
C3 Si3 H3 108.1 . . ?
C30 Si3 H3 108.1 . . ?
C30 Si3 C3 120.0(3) . . ?
C31 Si3 H3 108.1 . . ?
C31 Si3 C3 105.3(3) . . ?
C31 Si3 C30 106.7(3) . . ?
C4 Si4 H4 106.6 . . ?
C4 Si4 C41 110.7(3) . . ?
C40 Si4 H4 106.6 . . ?
C40 Si4 C4 116.5(3) . . ?
C40 Si4 C41 109.2(3) . . ?
C41 Si4 H4 106.6 . . ?
C5 Si5 H5 106.1 . . ?
C50 Si5 H5 106.1 . . ?
C50 Si5 C5 119.5(3) . . ?
C50 Si5 C51 109.6(3) . . ?
C51 Si5 H5 106.1 . . ?
C51 Si5 C5 108.7(3) . . ?
C6 Si6 H6 109.8 . . ?
C60 Si6 H6 109.8 . . ?
C60 Si6 C6 106.3(3) . . ?
C61 Si6 H6 109.8 . . ?
C61 Si6 C6 114.2(3) . . ?
C61 Si6 C60 106.8(3) . . ?
C7 Si7 H7 107.2 . . ?
C70 Si7 H7 107.2 . . ?
C70 Si7 C7 119.0(3) . . ?
C70 Si7 C71 108.1(3) . . ?
C71 Si7 H7 107.2 . . ?
C71 Si7 C7 107.7(3) . . ?
C8 Si8 H8 109.7 . . ?
C80 Si8 H8 109.7 . . ?
C80 Si8 C8 115.1(3) . . ?
C80 Si8 C81 108.4(3) . . ?
C81 Si8 H8 109.7 . . ?
C81 Si8 C8 104.2(3) . . ?
Si1 C1 Fe01 141.7(3) . . ?
C2 C1 Fe01 68.4(3) . . ?
C2 C1 Si1 120.3(4) . . ?
C5 C1 Fe01 69.4(3) . . ?
C5 C1 Si1 129.1(4) . . ?
C5 C1 C2 108.0(5) . . ?
Si2 C2 Fe01 120.6(3) . . ?
C1 C2 Fe01 70.7(3) . . ?
C1 C2 Si2 126.2(4) . . ?
C3 C2 Fe01 70.2(3) . . ?
C3 C2 Si2 125.8(4) . . ?
C3 C2 C1 107.8(5) . . ?
Si3 C3 Fe01 146.1(3) . . ?
C2 C3 Fe01 69.1(3) . . ?
C2 C3 Si3 126.8(4) . . ?
C2 C3 C4 108.4(5) . . ?
C4 C3 Fe01 70.4(3) . . ?
C4 C3 Si3 119.9(4) . . ?
Si4 C4 Fe01 133.2(3) . . ?
C3 C4 Fe01 69.0(3) . . ?
C3 C4 Si4 129.3(4) . . ?
C3 C4 C5 107.6(5) . . ?
C5 C4 Fe01 69.2(3) . . ?
C5 C4 Si4 122.7(4) . . ?
Si5 C5 Fe01 132.0(3) . . ?
C1 C5 Fe01 70.1(3) . . ?
C1 C5 Si5 120.3(4) . . ?
C1 C5 C4 108.2(5) . . ?
C4 C5 Fe01 70.2(3) . . ?
C4 C5 Si5 130.9(4) . . ?
Si6 C6 Fe01 130.6(3) . . ?
C7 C6 Fe01 70.3(3) . . ?
C7 C6 Si6 132.1(4) . . ?
C12 C6 Fe01 68.3(3) . . ?
C12 C6 Si6 120.6(4) . . ?
C12 C6 C7 107.0(5) . . ?
Si7 C7 Fe01 137.7(3) . . ?
C6 C7 Fe01 69.3(3) . . ?
C6 C7 Si7 122.6(4) . . ?
C6 C7 C8 107.7(5) . . ?
C8 C7 Fe01 69.5(3) . . ?
C8 C7 Si7 128.1(4) . . ?
Si8 C8 Fe01 145.3(3) . . ?
C7 C8 Fe01 70.1(3) . . ?
C7 C8 Si8 127.7(4) . . ?
C9 C8 Fe01 68.5(3) . . ?
C9 C8 Si8 120.4(4) . . ?
C9 C8 C7 107.4(5) . . ?
Fe01 C9 H9 125.0 . . ?
C8 C9 Fe01 71.5(3) . . ?
C8 C9 H9 125.6 . . ?
C12 C9 Fe01 69.5(3) . . ?
C12 C9 C8 108.8(5) . . ?
C12 C9 H9 125.6 . . ?
Si1 C10 H10C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10C C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Fe01 C12 H12 124.5 . . ?
C6 C12 Fe01 71.5(3) . . ?
C6 C12 H12 125.5 . . ?
C9 C12 Fe01 70.1(3) . . ?
C9 C12 C6 109.0(5) . . ?
C9 C12 H12 125.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si7 C71 H71A 109.5 . . ?
Si7 C71 H71B 109.5 . . ?
Si7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si8 C81 H81A 109.5 . . ?
Si8 C81 H81B 109.5 . . ?
Si8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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
Fe01 C1 C2 Si2 -114.3(4) . . . . ?
Fe01 C1 C2 C3 60.7(4) . . . . ?
Fe01 C1 C5 Si5 127.7(4) . . . . ?
Fe01 C1 C5 C4 -60.1(4) . . . . ?
Fe01 C2 C3 Si3 -145.5(5) . . . . ?
Fe01 C2 C3 C4 59.6(4) . . . . ?
Fe01 C3 C4 Si4 -129.2(5) . . . . ?
Fe01 C3 C4 C5 58.7(4) . . . . ?
Fe01 C4 C5 Si5 -128.9(5) . . . . ?
Fe01 C4 C5 C1 60.1(4) . . . . ?
Fe01 C6 C7 Si7 134.2(4) . . . . ?
Fe01 C6 C7 C8 -59.1(4) . . . . ?
Fe01 C6 C12 C9 60.4(4) . . . . ?
Fe01 C7 C8 Si8 145.7(5) . . . . ?
Fe01 C7 C8 C9 -58.6(4) . . . . ?
Fe01 C8 C9 C12 -59.7(4) . . . . ?
Fe01 C9 C12 C6 -61.2(4) . . . . ?
Si1 C1 C2 Fe01 138.3(4) . . . . ?
Si1 C1 C2 Si2 23.9(7) . . . . ?
Si1 C1 C2 C3 -161.0(4) . . . . ?
Si1 C1 C5 Fe01 -140.8(5) . . . . ?
Si1 C1 C5 Si5 -13.1(7) . . . . ?
Si1 C1 C5 C4 159.0(4) . . . . ?
Si2 C2 C3 Fe01 114.0(4) . . . . ?
Si2 C2 C3 Si3 -31.5(7) . . . . ?
Si2 C2 C3 C4 173.7(4) . . . . ?
Si3 C3 C4 Fe01 144.3(4) . . . . ?
Si3 C3 C4 Si4 15.1(7) . . . . ?
Si3 C3 C4 C5 -157.0(4) . . . . ?
Si4 C4 C5 Fe01 128.7(4) . . . . ?
Si4 C4 C5 Si5 -0.2(8) . . . . ?
Si4 C4 C5 C1 -171.1(4) . . . . ?
Si6 C6 C7 Fe01 -127.5(5) . . . . ?
Si6 C6 C7 Si7 6.7(8) . . . . ?
Si6 C6 C7 C8 173.4(4) . . . . ?
Si6 C6 C12 Fe01 125.3(4) . . . . ?
Si6 C6 C12 C9 -174.3(4) . . . . ?
Si7 C7 C8 Fe01 -135.3(5) . . . . ?
Si7 C7 C8 Si8 10.4(8) . . . . ?
Si7 C7 C8 C9 166.1(4) . . . . ?
Si8 C8 C9 Fe01 -142.6(4) . . . . ?
Si8 C8 C9 C12 157.7(4) . . . . ?
C1 C2 C3 Fe01 -61.0(4) . . . . ?
C1 C2 C3 Si3 153.5(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C1 C5 Fe01 57.6(4) . . . . ?
C2 C1 C5 Si5 -174.6(4) . . . . ?
C2 C1 C5 C4 -2.5(6) . . . . ?
C2 C3 C4 Fe01 -58.8(4) . . . . ?
C2 C3 C4 Si4 172.0(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 Fe01 -58.5(4) . . . . ?
C3 C4 C5 Si5 172.6(4) . . . . ?
C3 C4 C5 C1 1.6(6) . . . . ?
C5 C1 C2 Fe01 -58.3(4) . . . . ?
C5 C1 C2 Si2 -172.6(4) . . . . ?
C5 C1 C2 C3 2.4(6) . . . . ?
C6 C7 C8 Fe01 59.0(4) . . . . ?
C6 C7 C8 Si8 -155.3(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C6 C12 Fe01 -59.9(4) . . . . ?
C7 C6 C12 C9 0.4(6) . . . . ?
C7 C8 C9 Fe01 59.6(4) . . . . ?
C7 C8 C9 C12 -0.1(6) . . . . ?
C8 C9 C12 Fe01 61.0(4) . . . . ?
C8 C9 C12 C6 -0.2(7) . . . . ?
C10 Si1 C1 Fe01 -24.5(6) . . . . ?
C10 Si1 C1 C2 -117.5(5) . . . . ?
C10 Si1 C1 C5 82.9(6) . . . . ?
C11 Si1 C1 Fe01 -153.8(5) . . . . ?
C11 Si1 C1 C2 113.2(5) . . . . ?
C11 Si1 C1 C5 -46.4(6) . . . . ?
C12 C6 C7 Fe01 58.6(4) . . . . ?
C12 C6 C7 Si7 -167.2(4) . . . . ?
C12 C6 C7 C8 -0.5(6) . . . . ?
C20 Si2 C2 Fe01 -55.4(4) . . . . ?
C20 Si2 C2 C1 32.1(6) . . . . ?
C20 Si2 C2 C3 -142.0(5) . . . . ?
C21 Si2 C2 Fe01 178.2(3) . . . . ?
C21 Si2 C2 C1 -94.2(5) . . . . ?
C21 Si2 C2 C3 91.6(5) . . . . ?
C30 Si3 C3 Fe01 -58.1(7) . . . . ?
C30 Si3 C3 C2 50.2(6) . . . . ?
C30 Si3 C3 C4 -157.5(4) . . . . ?
C31 Si3 C3 Fe01 -178.3(6) . . . . ?
C31 Si3 C3 C2 -70.0(6) . . . . ?
C31 Si3 C3 C4 82.3(5) . . . . ?
C40 Si4 C4 Fe01 -47.4(5) . . . . ?
C40 Si4 C4 C3 50.2(6) . . . . ?
C40 Si4 C4 C5 -138.8(5) . . . . ?
C41 Si4 C4 Fe01 -172.9(4) . . . . ?
C41 Si4 C4 C3 -75.3(6) . . . . ?
C41 Si4 C4 C5 95.7(5) . . . . ?
C50 Si5 C5 Fe01 -41.2(5) . . . . ?
C50 Si5 C5 C1 -131.0(5) . . . . ?
C50 Si5 C5 C4 58.9(6) . . . . ?
C51 Si5 C5 Fe01 -168.0(4) . . . . ?
C51 Si5 C5 C1 102.2(5) . . . . ?
C51 Si5 C5 C4 -67.8(6) . . . . ?
C60 Si6 C6 Fe01 92.7(4) . . . . ?
C60 Si6 C6 C7 -167.2(5) . . . . ?
C60 Si6 C6 C12 6.1(5) . . . . ?
C61 Si6 C6 Fe01 -149.8(4) . . . . ?
C61 Si6 C6 C7 -49.7(6) . . . . ?
C61 Si6 C6 C12 123.6(5) . . . . ?
C70 Si7 C7 Fe01 -45.4(6) . . . . ?
C70 Si7 C7 C6 -139.9(5) . . . . ?
C70 Si7 C7 C8 56.3(6) . . . . ?
C71 Si7 C7 Fe01 -168.7(4) . . . . ?
C71 Si7 C7 C6 96.7(5) . . . . ?
C71 Si7 C7 C8 -67.1(6) . . . . ?
C80 Si8 C8 Fe01 -41.2(7) . . . . ?
C80 Si8 C8 C7 -152.4(5) . . . . ?
C80 Si8 C8 C9 54.6(6) . . . . ?
C81 Si8 C8 Fe01 -159.8(5) . . . . ?
C81 Si8 C8 C7 89.0(6) . . . . ?
C81 Si8 C8 C9 -63.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21_n
_database_code_depnum_ccdc_archive 'CCDC 2248055'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        6
_chemical_formula_moiety         'C30 H70 Fe Si10'
_chemical_formula_sum            'C30 H70 Fe Si10'
_chemical_formula_weight         767.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.9543(6)
_cell_length_b                   13.4426(7)
_cell_length_c                   13.3587(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.029(2)
_cell_angle_gamma                90
_cell_volume                     2143.70(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.9488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60684
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3887
_reflns_number_total             4386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.4063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All Si(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe01) = Uanis(C12) = Uanis(C14) = Uanis(C15) = Uanis(C13) = Uanis(C11) =
Uanis(C23) = Uanis(C21) = Uanis(C22) = Uanis(C25) = Uanis(C24)
3. Others
 Fixed Sof: Si11(0.82) H11(0.82) Si12(0.82) H12(0.82) Si13(0.82) H13(0.82)
 Si14(0.82) H14(0.82) Si15(0.82) H15(0.82) Si21(0.18) H21(0.18) Si22(0.18)
 H22(0.18) Si23(0.18) H23(0.18) Si24(0.18) H24(0.18) Si25(0.18) H25(0.18)
 C11(0.82) C12(0.82) C13(0.82) C14(0.82) C15(0.82) C21(0.18) C22(0.18)
 C23(0.18) C24(0.18) C25(0.18) H11G(0.82) H11H(0.82) H11I(0.82) H11J(0.18)
 H11K(0.18) H11L(0.18) H11A(0.82) H11B(0.82) H11C(0.82) H11D(0.18) H11E(0.18)
 H11F(0.18) H12G(0.82) H12H(0.82) H12I(0.82) H12J(0.18) H12K(0.18) H12L(0.18)
 H12A(0.82) H12B(0.82) H12C(0.82) H12D(0.18) H12E(0.18) H12F(0.18) H13J(0.18)
 H13K(0.18) H13L(0.18) H13G(0.82) H13H(0.82) H13I(0.82) H13A(0.82) H13B(0.82)
 H13C(0.82) H13D(0.18) H13E(0.18) H13F(0.18) H14G(0.82) H14H(0.82) H14I(0.82)
 H14J(0.18) H14K(0.18) H14L(0.18) H14A(0.82) H14B(0.82) H14C(0.82) H14D(0.18)
 H14E(0.18) H14F(0.18) H15G(0.82) H15H(0.82) H15I(0.82) H15J(0.18) H15K(0.18)
 H15L(0.18) H15D(0.18) H15E(0.18) H15F(0.18) H15A(0.82) H15B(0.82) H15C(0.82)
4.a Ternary CH refined with riding coordinates:
 Si22(H22), Si24(H24), Si25(H25)
4.b Idealised Me refined as rotating group:
 C111(H11G,H11H,H11I), C111(H11J,H11K,H11L), C112(H11A,H11B,H11C), C112(H11D,
 H11E,H11F), C121(H12G,H12H,H12I), C121(H12J,H12K,H12L), C122(H12A,H12B,H12C),
 C122(H12D,H12E,H12F), C131(H13J,H13K,H13L), C131(H13G,H13H,H13I), C132(H13A,
 H13B,H13C), C132(H13D,H13E,H13F), C141(H14G,H14H,H14I), C141(H14J,H14K,H14L),
 C142(H14A,H14B,H14C), C142(H14D,H14E,H14F), C151(H15G,H15H,H15I), C151(H15J,
 H15K,H15L), C152(H15D,H15E,H15F), C152(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.500000 0.500000 0.500000 0.00954(8) Uani 1 2 d S . P . .
Si11 Si 0.74940(4) 0.45647(4) 0.67809(4) 0.01288(11) Uani 0.82 1 d . . P A 1
H11 H 0.8352(16) 0.4516(15) 0.6093(14) 0.009(5) Uiso 0.82 1 d . . P B 1
Si12 Si 0.48709(4) 0.52584(4) 0.77776(4) 0.01455(12) Uani 0.82 1 d . . P A 1
H12 H 0.563(2) 0.454(2) 0.808(2) 0.020(8) Uiso 0.82 1 d . . P C 1
Si13 Si 0.36388(4) 0.71710(4) 0.61953(4) 0.01348(12) Uani 0.82 1 d . . P A 1
H13 H 0.3211(16) 0.6673(15) 0.7042(15) 0.011(5) Uiso 0.82 1 d . . P D 1
Si14 Si 0.54676(4) 0.76434(4) 0.42147(4) 0.01338(11) Uani 0.82 1 d . . P A 1
H14 H 0.438(2) 0.800(2) 0.4374(19) 0.018(7) Uiso 0.82 1 d . . P E 1
Si15 Si 0.78574(4) 0.60242(4) 0.45551(4) 0.01292(11) Uani 0.82 1 d . . P A 1
H15 H 0.7536(16) 0.6695(15) 0.3757(15) 0.011(5) Uiso 0.82 1 d . . P F 1
Si21 Si 0.6764(2) 0.45204(19) 0.73569(18) 0.0174(5) Uani 0.18 1 d . . P A 2
H21 H 0.583(9) 0.423(8) 0.802(8) 0.00(3) Uiso 0.18 1 d . . P G 2
Si22 Si 0.4158(2) 0.58124(18) 0.75363(18) 0.0158(5) Uani 0.18 1 d . . P A 2
H22 H 0.355928 0.632067 0.739546 0.019 Uiso 0.18 1 calc R U P A 2
Si23 Si 0.3887(2) 0.75473(18) 0.54751(19) 0.0176(5) Uani 0.18 1 d . . P A 2
H23 H 0.432(9) 0.825(8) 0.465(8) 0.00(3) Uiso 0.18 1 d . . P H 2
Si24 Si 0.6317(2) 0.73030(19) 0.40342(18) 0.0175(5) Uani 0.18 1 d . . P A 2
H24 H 0.708419 0.708990 0.386053 0.021 Uiso 0.18 1 calc R U P A 2
Si25 Si 0.8082(2) 0.5422(2) 0.51766(19) 0.0186(5) Uani 0.18 1 d . . P A 2
H25 H 0.838156 0.495070 0.570374 0.022 Uiso 0.18 1 calc R U P A 2
C11 C 0.63223(15) 0.52521(15) 0.60892(14) 0.00954(8) Uani 0.82 1 d . . P A 1
C12 C 0.52629(15) 0.55671(14) 0.64679(14) 0.00954(8) Uani 0.82 1 d . . P A 1
C13 C 0.47895(17) 0.63330(15) 0.58032(13) 0.00954(8) Uani 0.82 1 d . . P A 1
C14 C 0.55646(15) 0.64933(15) 0.50122(15) 0.00954(8) Uani 0.82 1 d . . P A 1
C15 C 0.65064(16) 0.58252(14) 0.51881(14) 0.00954(8) Uani 0.82 1 d . . P A 1
C21 C 0.6028(7) 0.5243(7) 0.6293(6) 0.00954(8) Uani 0.18 1 d . . P A 2
C22 C 0.4989(7) 0.5761(6) 0.6368(7) 0.00954(8) Uani 0.18 1 d . . P A 2
C23 C 0.4901(8) 0.6447(7) 0.5552(6) 0.00954(8) Uani 0.18 1 d . . P A 2
C24 C 0.5844(7) 0.6338(7) 0.4971(7) 0.00954(8) Uani 0.18 1 d . . P A 2
C25 C 0.6551(7) 0.5595(6) 0.5422(6) 0.00954(8) Uani 0.18 1 d . . P A 2
C111 C 0.80150(15) 0.53513(13) 0.78748(13) 0.0243(4) Uani 1 1 d . . . . .
H11G H 0.877086 0.513676 0.809859 0.036 Uiso 0.82 1 calc R U P A 1
H11H H 0.751165 0.527574 0.842553 0.036 Uiso 0.82 1 calc R U P A 1
H11I H 0.803374 0.605079 0.766972 0.036 Uiso 0.82 1 calc R U P A 1
H11J H 0.797665 0.600266 0.754532 0.036 Uiso 0.18 1 calc R U P A 2
H11K H 0.872549 0.502766 0.773803 0.036 Uiso 0.18 1 calc R U P A 2
H11L H 0.796749 0.543836 0.859970 0.036 Uiso 0.18 1 calc R U P A 2
C112 C 0.72982(15) 0.32706(12) 0.72237(13) 0.0211(4) Uani 1 1 d . . . . .
H11A H 0.690781 0.288103 0.669264 0.032 Uiso 0.82 1 calc R U P A 1
H11B H 0.685252 0.327702 0.781871 0.032 Uiso 0.82 1 calc R U P A 1
H11C H 0.803091 0.297057 0.739364 0.032 Uiso 0.82 1 calc R U P A 1
H11D H 0.750830 0.299788 0.788758 0.032 Uiso 0.18 1 calc R U P A 2
H11E H 0.795734 0.328584 0.681787 0.032 Uiso 0.18 1 calc R U P A 2
H11F H 0.671836 0.285126 0.689364 0.032 Uiso 0.18 1 calc R U P A 2
C121 C 0.51441(16) 0.63752(14) 0.86067(12) 0.0273(4) Uani 1 1 d . . . . .
H12G H 0.587620 0.665983 0.847379 0.041 Uiso 0.82 1 calc R U P A 1
H12H H 0.513914 0.617244 0.931116 0.041 Uiso 0.82 1 calc R U P A 1
H12I H 0.455896 0.687415 0.846658 0.041 Uiso 0.82 1 calc R U P A 1
H12J H 0.545928 0.700369 0.837917 0.041 Uiso 0.18 1 calc R U P A 2
H12K H 0.575269 0.590682 0.877787 0.041 Uiso 0.18 1 calc R U P A 2
H12L H 0.471416 0.649681 0.919927 0.041 Uiso 0.18 1 calc R U P A 2
C122 C 0.34697(15) 0.47659(14) 0.80405(13) 0.0245(4) Uani 1 1 d . . . . .
H12A H 0.292011 0.530707 0.799614 0.037 Uiso 0.82 1 calc R U P A 1
H12B H 0.349275 0.447962 0.871601 0.037 Uiso 0.82 1 calc R U P A 1
H12C H 0.325484 0.425024 0.754862 0.037 Uiso 0.82 1 calc R U P A 1
H12D H 0.295462 0.499108 0.854052 0.037 Uiso 0.18 1 calc R U P A 2
H12E H 0.402796 0.431647 0.835821 0.037 Uiso 0.18 1 calc R U P A 2
H12F H 0.304773 0.441380 0.750053 0.037 Uiso 0.18 1 calc R U P A 2
C131 C 0.42824(14) 0.83788(13) 0.66409(14) 0.0236(4) Uani 1 1 d . . . . .
H13J H 0.509769 0.838108 0.676499 0.035 Uiso 0.18 1 calc R U P A 2
H13K H 0.392827 0.811231 0.722923 0.035 Uiso 0.18 1 calc R U P A 2
H13L H 0.401958 0.905981 0.651284 0.035 Uiso 0.18 1 calc R U P A 2
H13G H 0.372343 0.877139 0.697857 0.035 Uiso 0.82 1 calc R U P A 1
H13H H 0.453776 0.875216 0.606566 0.035 Uiso 0.82 1 calc R U P A 1
H13I H 0.492141 0.824237 0.711065 0.035 Uiso 0.82 1 calc R U P A 1
C132 C 0.23963(14) 0.74455(13) 0.53409(12) 0.0208(3) Uani 1 1 d . . . . .
H13A H 0.218990 0.684902 0.495180 0.031 Uiso 0.82 1 calc R U P A 1
H13B H 0.257754 0.798542 0.488384 0.031 Uiso 0.82 1 calc R U P A 1
H13C H 0.176756 0.764659 0.573716 0.031 Uiso 0.82 1 calc R U P A 1
H13D H 0.207211 0.810139 0.518907 0.031 Uiso 0.18 1 calc R U P A 2
H13E H 0.210901 0.719470 0.596645 0.031 Uiso 0.18 1 calc R U P A 2
H13F H 0.219033 0.698459 0.479337 0.031 Uiso 0.18 1 calc R U P A 2
C141 C 0.65293(15) 0.85637(13) 0.47498(13) 0.0249(4) Uani 1 1 d . . . . .
H14G H 0.634262 0.923098 0.449711 0.037 Uiso 0.82 1 calc R U P A 1
H14H H 0.727714 0.837745 0.454756 0.037 Uiso 0.82 1 calc R U P A 1
H14I H 0.651996 0.856094 0.548295 0.037 Uiso 0.82 1 calc R U P A 1
H14J H 0.660047 0.843696 0.547283 0.037 Uiso 0.18 1 calc R U P A 2
H14K H 0.588310 0.899694 0.459829 0.037 Uiso 0.18 1 calc R U P A 2
H14L H 0.721092 0.888898 0.453699 0.037 Uiso 0.18 1 calc R U P A 2
C142 C 0.55845(15) 0.76077(13) 0.28390(12) 0.0223(4) Uani 1 1 d . . . . .
H14A H 0.515528 0.704228 0.255922 0.034 Uiso 0.82 1 calc R U P A 1
H14B H 0.637313 0.753508 0.268623 0.034 Uiso 0.82 1 calc R U P A 1
H14C H 0.528689 0.822682 0.254332 0.034 Uiso 0.82 1 calc R U P A 1
H14D H 0.604811 0.805742 0.245882 0.034 Uiso 0.18 1 calc R U P A 2
H14E H 0.487127 0.793292 0.296307 0.034 Uiso 0.18 1 calc R U P A 2
H14F H 0.544108 0.699623 0.245390 0.034 Uiso 0.18 1 calc R U P A 2
C151 C 0.88461(14) 0.66981(13) 0.54625(14) 0.0238(4) Uani 1 1 d . . . . .
H15G H 0.952667 0.687886 0.512698 0.036 Uiso 0.82 1 calc R U P A 1
H15H H 0.904287 0.626471 0.603485 0.036 Uiso 0.82 1 calc R U P A 1
H15I H 0.848397 0.730209 0.569860 0.036 Uiso 0.82 1 calc R U P A 1
H15J H 0.874257 0.689072 0.615908 0.036 Uiso 0.18 1 calc R U P A 2
H15K H 0.852820 0.721198 0.501144 0.036 Uiso 0.18 1 calc R U P A 2
H15L H 0.964754 0.662600 0.535915 0.036 Uiso 0.18 1 calc R U P A 2
C152 C 0.86083(14) 0.49723(13) 0.39963(13) 0.0218(4) Uani 1 1 d . . . . .
H15D H 0.941617 0.485216 0.408372 0.033 Uiso 0.18 1 calc R U P A 2
H15E H 0.846414 0.547269 0.347175 0.033 Uiso 0.18 1 calc R U P A 2
H15F H 0.822658 0.435119 0.380177 0.033 Uiso 0.18 1 calc R U P A 2
H15A H 0.807116 0.455118 0.361289 0.033 Uiso 0.82 1 calc R U P A 1
H15B H 0.898671 0.457865 0.453083 0.033 Uiso 0.82 1 calc R U P A 1
H15C H 0.916431 0.523077 0.354962 0.033 Uiso 0.82 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C13 2.111(2) 3_666 ?
Fe01 C13 2.110(2) . ?
Fe01 C21 2.092(9) . ?
Fe01 C21 2.092(9) 3_666 ?
Fe01 C22 2.095(9) 3_666 ?
Fe01 C22 2.095(9) . ?
Fe01 C23 2.086(10) . ?
Fe01 C23 2.086(10) 3_666 ?
Fe01 C24 2.063(10) . ?
Fe01 C24 2.063(10) 3_666 ?
Fe01 C25 2.069(9) 3_666 ?
Fe01 C25 2.069(9) . ?
Si11 H11 1.414(19) . ?
Si11 C11 1.880(2) . ?
Si11 C111 1.8829(17) . ?
Si11 C112 1.8562(17) . ?
Si12 H12 1.37(3) . ?
Si12 C12 1.881(2) . ?
Si12 C121 1.8838(18) . ?
Si12 C122 1.8519(18) . ?
Si13 H13 1.43(2) . ?
Si13 C13 1.874(2) . ?
Si13 C131 1.8799(17) . ?
Si13 C132 1.8616(17) . ?
Si14 H14 1.41(3) . ?
Si14 C14 1.878(2) . ?
Si14 C141 1.8859(18) . ?
Si14 C142 1.8509(17) . ?
Si15 H15 1.43(2) . ?
Si15 C15 1.881(2) . ?
Si15 C151 1.8803(17) . ?
Si15 C152 1.8529(17) . ?
Si21 H21 1.51(10) . ?
Si21 C21 1.899(9) . ?
Si21 C111 1.963(3) . ?
Si21 C112 1.809(3) . ?
Si22 H22 1.0000 . ?
Si22 C22 1.895(9) . ?
Si22 C121 1.957(3) . ?
Si22 C122 1.780(3) . ?
Si23 H23 1.56(10) . ?
Si23 C23 1.912(10) . ?
Si23 C131 1.955(3) . ?
Si23 C132 1.786(3) . ?
Si24 H24 1.0000 . ?
Si24 C24 1.909(10) . ?
Si24 C141 1.956(3) . ?
Si24 C142 1.826(3) . ?
Si25 H25 1.0000 . ?
Si25 C25 1.891(9) . ?
Si25 C151 1.971(3) . ?
Si25 C152 1.831(3) . ?
C11 C12 1.451(2) . ?
C11 C15 1.456(2) . ?
C12 C13 1.454(3) . ?
C13 C14 1.458(3) . ?
C14 C15 1.450(2) . ?
C21 C22 1.433(11) . ?
C21 C25 1.429(12) . ?
C22 C23 1.428(12) . ?
C23 C24 1.409(12) . ?
C24 C25 1.421(12) . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C111 H11L 0.9800 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C141 H14J 0.9800 . ?
C141 H14K 0.9800 . ?
C141 H14L 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C151 H15J 0.9800 . ?
C151 H15K 0.9800 . ?
C151 H15L 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 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
C13 Fe01 C13 180.0 . 3_666 ?
C21 Fe01 C21 180.0 3_666 . ?
C21 Fe01 C22 40.0(3) . . ?
C21 Fe01 C22 140.0(3) 3_666 . ?
C23 Fe01 C21 66.7(3) . . ?
C23 Fe01 C21 113.3(3) 3_666 . ?
C23 Fe01 C22 39.9(3) . . ?
C23 Fe01 C22 140.1(3) 3_666 . ?
C23 Fe01 C23 180.0 3_666 . ?
C24 Fe01 C21 67.2(3) . . ?
C24 Fe01 C21 112.8(3) 3_666 . ?
C24 Fe01 C22 112.6(4) 3_666 . ?
C24 Fe01 C22 67.4(4) . . ?
C24 Fe01 C23 39.7(3) . . ?
C24 Fe01 C23 140.3(3) 3_666 . ?
C24 Fe01 C25 40.2(3) . . ?
C24 Fe01 C25 40.2(3) 3_666 3_666 ?
C24 Fe01 C25 139.8(3) . 3_666 ?
C24 Fe01 C25 139.8(3) 3_666 . ?
C25 Fe01 C21 40.2(3) . . ?
C25 Fe01 C21 139.8(3) 3_666 . ?
C25 Fe01 C22 67.7(3) . . ?
C25 Fe01 C22 112.3(3) 3_666 . ?
C25 Fe01 C23 113.0(4) 3_666 . ?
C25 Fe01 C23 67.0(4) . . ?
C25 Fe01 C25 180.0 . 3_666 ?
C11 Si11 H11 104.5(8) . . ?
C11 Si11 C111 108.23(8) . . ?
C111 Si11 H11 108.0(8) . . ?
C112 Si11 H11 105.8(8) . . ?
C112 Si11 C11 120.94(8) . . ?
C112 Si11 C111 108.73(8) . . ?
C12 Si12 H12 103.7(11) . . ?
C12 Si12 C121 109.09(9) . . ?
C121 Si12 H12 107.0(11) . . ?
C122 Si12 H12 106.6(11) . . ?
C122 Si12 C12 121.84(8) . . ?
C122 Si12 C121 107.69(8) . . ?
C13 Si13 H13 103.8(8) . . ?
C13 Si13 C131 108.27(9) . . ?
C131 Si13 H13 108.1(8) . . ?
C132 Si13 H13 105.7(8) . . ?
C132 Si13 C13 121.43(8) . . ?
C132 Si13 C131 108.83(8) . . ?
C14 Si14 H14 102.8(11) . . ?
C14 Si14 C141 107.75(9) . . ?
C141 Si14 H14 109.2(11) . . ?
C142 Si14 H14 106.1(11) . . ?
C142 Si14 C14 122.43(8) . . ?
C142 Si14 C141 107.99(8) . . ?
C15 Si15 H15 102.8(8) . . ?
C151 Si15 H15 108.1(8) . . ?
C151 Si15 C15 107.70(8) . . ?
C152 Si15 H15 107.3(8) . . ?
C152 Si15 C15 121.22(8) . . ?
C152 Si15 C151 109.02(8) . . ?
C21 Si21 H21 104(4) . . ?
C21 Si21 C111 106.7(3) . . ?
C111 Si21 H21 121(4) . . ?
C112 Si21 H21 95(4) . . ?
C112 Si21 C21 123.6(3) . . ?
C112 Si21 C111 107.25(14) . . ?
C22 Si22 H22 105.7 . . ?
C22 Si22 C121 107.1(3) . . ?
C121 Si22 H22 105.7 . . ?
C122 Si22 H22 105.7 . . ?
C122 Si22 C22 123.8(3) . . ?
C122 Si22 C121 107.56(14) . . ?
C23 Si23 H23 106(4) . . ?
C23 Si23 C131 105.9(3) . . ?
C131 Si23 H23 98(4) . . ?
C132 Si23 H23 110(4) . . ?
C132 Si23 C23 124.9(3) . . ?
C132 Si23 C131 108.78(14) . . ?
C24 Si24 H24 105.3 . . ?
C24 Si24 C141 107.7(3) . . ?
C141 Si24 H24 105.3 . . ?
C142 Si24 H24 105.3 . . ?
C142 Si24 C24 125.5(3) . . ?
C142 Si24 C141 106.07(14) . . ?
C25 Si25 H25 105.7 . . ?
C25 Si25 C151 107.6(3) . . ?
C151 Si25 H25 105.7 . . ?
C152 Si25 H25 105.7 . . ?
C152 Si25 C25 124.7(3) . . ?
C152 Si25 C151 106.10(14) . . ?
Si11 C11 Fe01 140.23(11) . . ?
C12 C11 Fe01 69.69(11) . . ?
C12 C11 Si11 127.83(14) . . ?
C12 C11 C15 107.86(16) . . ?
C15 C11 Fe01 69.91(11) . . ?
C15 C11 Si11 121.70(14) . . ?
Si12 C12 Fe01 138.74(11) . . ?
C11 C12 Fe01 70.17(11) . . ?
C11 C12 Si12 121.64(13) . . ?
C11 C12 C13 108.20(17) . . ?
C13 C12 Fe01 69.80(11) . . ?
C13 C12 Si12 128.01(14) . . ?
Si13 C13 Fe01 139.59(11) . . ?
C12 C13 Fe01 69.90(11) . . ?
C12 C13 Si13 121.51(13) . . ?
C12 C13 C14 107.78(17) . . ?
C14 C13 Fe01 70.09(11) . . ?
C14 C13 Si13 128.16(14) . . ?
Si14 C14 Fe01 140.00(11) . . ?
C13 C14 Fe01 69.57(12) . . ?
C13 C14 Si14 120.69(13) . . ?
C15 C14 Fe01 70.03(11) . . ?
C15 C14 Si14 128.78(15) . . ?
C15 C14 C13 107.99(17) . . ?
Si15 C15 Fe01 139.96(11) . . ?
C11 C15 Fe01 69.90(11) . . ?
C11 C15 Si15 128.16(14) . . ?
C14 C15 Fe01 69.95(11) . . ?
C14 C15 Si15 121.12(14) . . ?
C14 C15 C11 108.17(17) . . ?
Si21 C21 Fe01 140.1(5) . . ?
C22 C21 Fe01 70.1(5) . . ?
C22 C21 Si21 124.4(6) . . ?
C25 C21 Fe01 69.1(5) . . ?
C25 C21 Si21 125.0(6) . . ?
C25 C21 C22 108.3(8) . . ?
Si22 C22 Fe01 139.8(5) . . ?
C21 C22 Fe01 69.9(5) . . ?
C21 C22 Si22 124.7(6) . . ?
C23 C22 Fe01 69.7(5) . . ?
C23 C22 Si22 125.8(6) . . ?
C23 C22 C21 106.8(8) . . ?
Si23 C23 Fe01 138.6(5) . . ?
C22 C23 Fe01 70.4(5) . . ?
C22 C23 Si23 124.1(6) . . ?
C24 C23 Fe01 69.3(5) . . ?
C24 C23 Si23 125.1(6) . . ?
C24 C23 C22 108.9(8) . . ?
Si24 C24 Fe01 140.1(5) . . ?
C23 C24 Fe01 71.0(5) . . ?
C23 C24 Si24 124.3(7) . . ?
C23 C24 C25 108.4(8) . . ?
C25 C24 Fe01 70.1(5) . . ?
C25 C24 Si24 124.4(6) . . ?
Si25 C25 Fe01 140.1(5) . . ?
C21 C25 Fe01 70.7(5) . . ?
C21 C25 Si25 124.7(6) . . ?
C24 C25 Fe01 69.6(5) . . ?
C24 C25 Si25 124.9(7) . . ?
C24 C25 C21 107.6(8) . . ?
Si11 C111 H11G 109.5 . . ?
Si11 C111 H11H 109.5 . . ?
Si11 C111 H11I 109.5 . . ?
Si21 C111 H11J 109.4 . . ?
Si21 C111 H11K 109.5 . . ?
Si21 C111 H11L 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
H11J C111 H11K 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
Si11 C112 H11A 109.5 . . ?
Si11 C112 H11B 109.5 . . ?
Si11 C112 H11C 109.5 . . ?
Si21 C112 H11D 109.5 . . ?
Si21 C112 H11E 109.5 . . ?
Si21 C112 H11F 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si12 C121 H12G 109.5 . . ?
Si12 C121 H12H 109.5 . . ?
Si12 C121 H12I 109.5 . . ?
Si22 C121 H12J 109.5 . . ?
Si22 C121 H12K 109.5 . . ?
Si22 C121 H12L 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
H12J C121 H12K 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
Si12 C122 H12A 109.5 . . ?
Si12 C122 H12B 109.5 . . ?
Si12 C122 H12C 109.5 . . ?
Si22 C122 H12D 109.5 . . ?
Si22 C122 H12E 109.5 . . ?
Si22 C122 H12F 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si13 C131 H13G 109.5 . . ?
Si13 C131 H13H 109.5 . . ?
Si13 C131 H13I 109.5 . . ?
Si23 C131 H13J 109.5 . . ?
Si23 C131 H13K 109.5 . . ?
Si23 C131 H13L 109.5 . . ?
H13J C131 H13K 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
Si13 C132 H13A 109.5 . . ?
Si13 C132 H13B 109.5 . . ?
Si13 C132 H13C 109.5 . . ?
Si23 C132 H13D 109.5 . . ?
Si23 C132 H13E 109.5 . . ?
Si23 C132 H13F 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
Si14 C141 H14G 109.5 . . ?
Si14 C141 H14H 109.5 . . ?
Si14 C141 H14I 109.5 . . ?
Si24 C141 H14J 109.5 . . ?
Si24 C141 H14K 109.5 . . ?
Si24 C141 H14L 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
H14J C141 H14K 109.5 . . ?
H14J C141 H14L 109.5 . . ?
H14K C141 H14L 109.5 . . ?
Si14 C142 H14A 109.5 . . ?
Si14 C142 H14B 109.5 . . ?
Si14 C142 H14C 109.5 . . ?
Si24 C142 H14D 109.5 . . ?
Si24 C142 H14E 109.5 . . ?
Si24 C142 H14F 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
Si15 C151 H15G 109.5 . . ?
Si15 C151 H15H 109.5 . . ?
Si15 C151 H15I 109.5 . . ?
Si25 C151 H15J 109.5 . . ?
Si25 C151 H15K 109.5 . . ?
Si25 C151 H15L 109.5 . . ?
H15G C151 H15H 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
H15J C151 H15K 109.5 . . ?
H15J C151 H15L 109.5 . . ?
H15K C151 H15L 109.5 . . ?
Si15 C152 H15A 109.5 . . ?
Si15 C152 H15B 109.5 . . ?
Si15 C152 H15C 109.5 . . ?
Si25 C152 H15D 109.5 . . ?
Si25 C152 H15E 109.5 . . ?
Si25 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 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
Fe01 C11 C12 Si12 135.76(15) . . . . ?
Fe01 C11 C12 C13 -59.67(14) . . . . ?
Fe01 C11 C15 Si15 -138.53(16) . . . . ?
Fe01 C11 C15 C14 59.71(14) . . . . ?
Fe01 C12 C13 Si13 136.62(15) . . . . ?
Fe01 C12 C13 C14 -60.12(14) . . . . ?
Fe01 C13 C14 Si14 136.84(15) . . . . ?
Fe01 C13 C14 C15 -59.72(14) . . . . ?
Fe01 C14 C15 Si15 137.03(14) . . . . ?
Fe01 C14 C15 C11 -59.68(13) . . . . ?
Fe01 C21 C22 Si22 137.4(7) . . . . ?
Fe01 C21 C22 C23 -60.2(6) . . . . ?
Fe01 C21 C25 Si25 -138.3(7) . . . . ?
Fe01 C21 C25 C24 60.2(6) . . . . ?
Fe01 C22 C23 Si23 136.1(7) . . . . ?
Fe01 C22 C23 C24 -58.7(7) . . . . ?
Fe01 C23 C24 Si24 138.3(7) . . . . ?
Fe01 C23 C24 C25 -60.5(6) . . . . ?
Fe01 C24 C25 Si25 137.6(7) . . . . ?
Fe01 C24 C25 C21 -60.9(6) . . . . ?
Si11 C11 C12 Fe01 -138.62(16) . . . . ?
Si11 C11 C12 Si12 -2.9(3) . . . . ?
Si11 C11 C12 C13 161.71(15) . . . . ?
Si11 C11 C15 Fe01 137.40(14) . . . . ?
Si11 C11 C15 Si15 -1.1(3) . . . . ?
Si11 C11 C15 C14 -162.89(14) . . . . ?
Si12 C12 C13 Fe01 -136.80(17) . . . . ?
Si12 C12 C13 Si13 -0.2(3) . . . . ?
Si12 C12 C13 C14 163.07(15) . . . . ?
Si13 C13 C14 Fe01 -138.19(17) . . . . ?
Si13 C13 C14 Si14 -1.3(3) . . . . ?
Si13 C13 C14 C15 162.08(16) . . . . ?
Si14 C14 C15 Fe01 -138.90(17) . . . . ?
Si14 C14 C15 Si15 -1.9(3) . . . . ?
Si14 C14 C15 C11 161.42(15) . . . . ?
Si21 C21 C22 Fe01 -137.8(7) . . . . ?
Si21 C21 C22 Si22 -0.4(12) . . . . ?
Si21 C21 C22 C23 162.0(7) . . . . ?
Si21 C21 C25 Fe01 137.3(7) . . . . ?
Si21 C21 C25 Si25 -0.9(12) . . . . ?
Si21 C21 C25 C24 -162.5(7) . . . . ?
Si22 C22 C23 Fe01 -137.5(7) . . . . ?
Si22 C22 C23 Si23 -1.5(12) . . . . ?
Si22 C22 C23 C24 163.8(7) . . . . ?
Si23 C23 C24 Fe01 -135.6(7) . . . . ?
Si23 C23 C24 Si24 2.7(12) . . . . ?
Si23 C23 C24 C25 164.0(7) . . . . ?
Si24 C24 C25 Fe01 -137.8(7) . . . . ?
Si24 C24 C25 Si25 -0.2(12) . . . . ?
Si24 C24 C25 C21 161.3(7) . . . . ?
C11 C12 C13 Fe01 59.91(14) . . . . ?
C11 C12 C13 Si13 -163.47(14) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C11 C15 Fe01 -59.60(13) . . . . ?
C12 C11 C15 Si15 161.87(15) . . . . ?
C12 C11 C15 C14 0.1(2) . . . . ?
C12 C13 C14 Fe01 60.01(14) . . . . ?
C12 C13 C14 Si14 -163.15(14) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 Fe01 59.44(14) . . . . ?
C13 C14 C15 Si15 -163.54(14) . . . . ?
C13 C14 C15 C11 -0.2(2) . . . . ?
C15 C11 C12 Fe01 59.74(13) . . . . ?
C15 C11 C12 Si12 -164.50(14) . . . . ?
C15 C11 C12 C13 0.1(2) . . . . ?
C21 C22 C23 Fe01 60.3(6) . . . . ?
C21 C22 C23 Si23 -163.6(7) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C21 C25 Fe01 -59.3(6) . . . . ?
C22 C21 C25 Si25 162.4(7) . . . . ?
C22 C21 C25 C24 0.9(10) . . . . ?
C22 C23 C24 Fe01 59.4(7) . . . . ?
C22 C23 C24 Si24 -162.3(7) . . . . ?
C22 C23 C24 C25 -1.1(11) . . . . ?
C23 C24 C25 Fe01 61.0(7) . . . . ?
C23 C24 C25 Si25 -161.4(7) . . . . ?
C23 C24 C25 C21 0.1(11) . . . . ?
C25 C21 C22 Fe01 58.7(6) . . . . ?
C25 C21 C22 Si22 -163.9(7) . . . . ?
C25 C21 C22 C23 -1.5(10) . . . . ?
C111 Si11 C11 Fe01 -164.94(14) . . . . ?
C111 Si11 C11 C12 -60.7(2) . . . . ?
C111 Si11 C11 C15 98.68(17) . . . . ?
C111 Si21 C21 Fe01 156.4(6) . . . . ?
C111 Si21 C21 C22 -103.5(7) . . . . ?
C111 Si21 C21 C25 57.3(8) . . . . ?
C112 Si11 C11 Fe01 -38.67(18) . . . . ?
C112 Si11 C11 C12 65.6(2) . . . . ?
C112 Si11 C11 C15 -135.05(15) . . . . ?
C112 Si21 C21 Fe01 31.6(8) . . . . ?
C112 Si21 C21 C22 131.8(7) . . . . ?
C112 Si21 C21 C25 -67.5(9) . . . . ?
C121 Si12 C12 Fe01 -164.45(13) . . . . ?
C121 Si12 C12 C11 99.92(17) . . . . ?
C121 Si12 C12 C13 -61.4(2) . . . . ?
C121 Si22 C22 Fe01 157.6(6) . . . . ?
C121 Si22 C22 C21 57.7(8) . . . . ?
C121 Si22 C22 C23 -101.4(8) . . . . ?
C122 Si12 C12 Fe01 -38.06(18) . . . . ?
C122 Si12 C12 C11 -133.69(16) . . . . ?
C122 Si12 C12 C13 65.0(2) . . . . ?
C122 Si22 C22 Fe01 31.8(8) . . . . ?
C122 Si22 C22 C21 -68.1(9) . . . . ?
C122 Si22 C22 C23 132.8(7) . . . . ?
C131 Si13 C13 Fe01 -166.21(13) . . . . ?
C131 Si13 C13 C12 98.14(17) . . . . ?
C131 Si13 C13 C14 -61.4(2) . . . . ?
C132 Si13 C13 Fe01 -39.33(18) . . . . ?
C132 Si13 C13 C12 -134.97(16) . . . . ?
C132 Si13 C13 C14 65.4(2) . . . . ?
C141 Si14 C14 Fe01 -168.12(14) . . . . ?
C141 Si14 C14 C13 97.53(17) . . . . ?
C141 Si14 C14 C15 -62.1(2) . . . . ?
C142 Si14 C14 Fe01 -42.14(18) . . . . ?
C142 Si14 C14 C13 -136.48(16) . . . . ?
C142 Si14 C14 C15 63.9(2) . . . . ?
C151 Si15 C15 Fe01 -167.08(14) . . . . ?
C151 Si15 C15 C11 -62.26(19) . . . . ?
C151 Si15 C15 C14 97.41(17) . . . . ?
C151 Si25 C25 Fe01 155.4(6) . . . . ?
C151 Si25 C25 C21 -103.0(8) . . . . ?
C151 Si25 C25 C24 55.4(8) . . . . ?
C152 Si15 C15 Fe01 -40.67(18) . . . . ?
C152 Si15 C15 C11 64.1(2) . . . . ?
C152 Si15 C15 C14 -136.18(15) . . . . ?
C152 Si25 C25 Fe01 30.3(8) . . . . ?
C152 Si25 C25 C21 131.9(7) . . . . ?
C152 Si25 C25 C24 -69.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pnma
_database_code_depnum_ccdc_archive 'CCDC 2248054'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C28 H63 Br Fe Si9'
_chemical_formula_sum            'C28 H63 Br Fe Si9'
_chemical_formula_weight         788.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.7129(9)
_cell_length_b                   18.7916(7)
_cell_length_c                   12.3172(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4099.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9195.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            72426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4622
_reflns_number_total             5235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+2.8846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All Si(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Shared sites
{Si13, Si23}
{Br1, Br2}
3. Uiso/Uaniso restraints and constraints
Uanis(Si13) = Uanis(Si23)
Uanis(Br1) = Uanis(Br2)
4. Others
 Fixed Sof: Br1(0.25) Br2(0.25) Si11(0.5) H11(0.5) Si12(0.5) H12(0.5)
 Si13(0.25) H13(0.25) Si14(0.5) H14(0.5) Si15(0.5) H15(0.5) Si21(0.5) H21(0.5)
 Si22(0.5) H22(0.5) Si23(0.25) H23(0.25) Si24(0.5) H24(0.5) Si25(0.5) H25(0.5)
 H11D(0.5) H11E(0.5) H11F(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) H12D(0.5) H12E(0.5) H12F(0.5) H13A(0.25) H13B(0.25)
 H13C(0.25) H13D(0.25) H13E(0.25) H13F(0.25) H14A(0.5) H14B(0.5) H14C(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) H21D(0.5) H21E(0.5) H21F(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
 H23E(0.25) H23D(0.25) H23F(0.25) H23B(0.25) H23A(0.25) H23C(0.25) H24A(0.5)
 H24B(0.5) H24C(0.5) H24D(0.5) H24E(0.5) H24F(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) H25D(0.5) H25E(0.5) H25F(0.5)
5.a Ternary CH refined with riding coordinates:
 Si11(H11), Si12(H12), Si13(H13), Si14(H14), Si15(H15), Si21(H21), Si22(H22),
 Si23(H23), Si24(H24), Si25(H25)
5.b Idealised Me refined with everything fixed:
 C13(H13A,H13B,H13C), C13(H13D,H13E,H13F)
5.c Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C12(H12D,H12E,
 H12F), C14(H14A,H14B,H14C), C14(H14D,H14E,H14F), C15(H15A,H15B,H15C), C15(H15D,
 H15E,H15F), C21(H21D,H21E,H21F), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C22(H22D,H22E,H22F), C23(H23E,H23D,H23F), C23(H23B,H23A,H23C), C24(H24A,H24B,
 H24C), C24(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10511(2) 0.72021(2) 0.36590(2) 0.01901(8) Uani 0.25 1 d . . P A -1
Br2 Br 0.10511(2) 0.72021(2) 0.36590(2) 0.01901(8) Uani 0.25 1 d . . P A -2
Fe01 Fe 0.29253(2) 0.750000 0.46219(2) 0.00890(8) Uani 1 2 d S T P A .
Si11 Si 0.28583(5) 0.68431(4) 0.17369(7) 0.01514(16) Uani 0.5 1 d . . P B -1
H11 H 0.265557 0.727893 0.137369 0.018 Uiso 0.5 1 calc R U P B -1
Si12 Si 0.39696(5) 0.58871(4) 0.36796(7) 0.01511(16) Uani 0.5 1 d . . P B -1
H12 H 0.361258 0.573156 0.309719 0.018 Uiso 0.5 1 calc R U P B -1
Si13 Si 0.49503(5) 0.78082(5) 0.53355(6) 0.01647(16) Uani 0.25 1 d . . P A -1
H13 H 0.495235 0.834037 0.534126 0.020 Uiso 0.25 1 calc R U P A -1
Si14 Si 0.27282(5) 0.86809(4) 0.70491(7) 0.01633(17) Uani 0.5 1 d . . P B -1
H14 H 0.251376 0.911203 0.668659 0.020 Uiso 0.5 1 calc R U P B -1
Si15 Si 0.14046(5) 0.89077(4) 0.48097(7) 0.01724(17) Uani 0.5 1 d . . P B -1
H15 H 0.107653 0.872616 0.420986 0.021 Uiso 0.5 1 calc R U P B -1
Si21 Si 0.30956(5) 0.63127(4) 0.21799(7) 0.01690(17) Uani 0.5 1 d . . P B -2
H21 H 0.328844 0.587189 0.254033 0.020 Uiso 0.5 1 calc R U P B -2
Si22 Si 0.43855(5) 0.60643(4) 0.43736(7) 0.01651(17) Uani 0.5 1 d . . P B -2
H22 H 0.474102 0.621124 0.496305 0.020 Uiso 0.5 1 calc R U P B -2
Si23 Si 0.49503(5) 0.78082(5) 0.53355(6) 0.01647(16) Uani 0.25 1 d . . P A -2
H23 H 0.495235 0.834037 0.534126 0.020 Uiso 0.25 1 calc R U P A -2
Si24 Si 0.29869(5) 0.82033(5) 0.74511(7) 0.01697(17) Uani 0.5 1 d . . P B -2
H24 H 0.320973 0.777815 0.781933 0.020 Uiso 0.5 1 calc R U P B -2
Si25 Si 0.17857(5) 0.91055(4) 0.54548(7) 0.01741(17) Uani 0.5 1 d . . P B -2
H25 H 0.211622 0.930085 0.604171 0.021 Uiso 0.5 1 calc R U P B -2
C1 C 0.32992(9) 0.71192(10) 0.31119(13) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.37944(10) 0.68842(8) 0.39535(15) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.41028(12) 0.750000 0.44756(18) 0.0258(5) Uani 1 2 d S T P A .
C4 C 0.25258(9) 0.78822(10) 0.61180(13) 0.0264(4) Uani 1 1 d . . . . .
C5 C 0.20458(10) 0.81232(9) 0.52590(16) 0.0293(4) Uani 1 1 d . . . . .
C6 C 0.17764(13) 0.750000 0.47591(18) 0.0282(6) Uani 1 2 d S T P A .
C11 C 0.21191(10) 0.61542(9) 0.17247(17) 0.0297(4) Uani 1 1 d . . . . .
H11D H 0.232120 0.571188 0.202978 0.044 Uiso 0.5 1 calc R U P B -1
H11E H 0.195376 0.607028 0.097625 0.044 Uiso 0.5 1 calc R U P B -1
H11F H 0.168876 0.631390 0.216146 0.044 Uiso 0.5 1 calc R U P B -1
H11A H 0.176658 0.631324 0.228792 0.044 Uiso 0.5 1 calc R U P B -2
H11B H 0.204598 0.564486 0.159017 0.044 Uiso 0.5 1 calc R U P B -2
H11C H 0.202523 0.642028 0.105379 0.044 Uiso 0.5 1 calc R U P B -2
C12 C 0.38898(11) 0.52560(9) 0.48131(17) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.350170 0.538195 0.534667 0.045 Uiso 0.5 1 calc R U P B -2
H12B H 0.425144 0.492588 0.514304 0.045 Uiso 0.5 1 calc R U P B -2
H12C H 0.365157 0.502874 0.418424 0.045 Uiso 0.5 1 calc R U P B -2
H12D H 0.428239 0.535807 0.535161 0.045 Uiso 0.5 1 calc R U P B -1
H12E H 0.395274 0.476957 0.454091 0.045 Uiso 0.5 1 calc R U P B -1
H12F H 0.339156 0.530373 0.515142 0.045 Uiso 0.5 1 calc R U P B -1
C13 C 0.50380(14) 0.750000 0.67498(19) 0.0284(5) Uani 1 2 d S T P . .
H13A H 0.507000 0.697942 0.676209 0.043 Uiso 0.25 1 calc . U P C -2
H13B H 0.459546 0.765422 0.716528 0.043 Uiso 0.25 1 calc . U P D -2
H13C H 0.549528 0.770240 0.707429 0.043 Uiso 0.25 1 calc . U P E -2
H13D H 0.507000 0.697942 0.676209 0.043 Uiso 0.25 1 calc . U P F -1
H13E H 0.459546 0.765422 0.716528 0.043 Uiso 0.25 1 calc . U P G -1
H13F H 0.549528 0.770240 0.707429 0.043 Uiso 0.25 1 calc . U P H -1
C14 C 0.37158(10) 0.88775(11) 0.73680(15) 0.0300(4) Uani 1 1 d . . . . .
H14A H 0.409362 0.873469 0.682924 0.045 Uiso 0.5 1 calc R U P B -2
H14B H 0.395830 0.893076 0.807854 0.045 Uiso 0.5 1 calc R U P B -2
H14C H 0.348969 0.933185 0.715144 0.045 Uiso 0.5 1 calc R U P B -2
H14D H 0.389236 0.855377 0.793775 0.045 Uiso 0.5 1 calc R U P B -1
H14E H 0.375875 0.937017 0.762174 0.045 Uiso 0.5 1 calc R U P B -1
H14F H 0.402494 0.881396 0.671539 0.045 Uiso 0.5 1 calc R U P B -1
C15 C 0.18414(14) 0.96935(12) 0.4329(2) 0.0531(7) Uani 1 1 d . . . . .
H15A H 0.235251 0.967973 0.402515 0.080 Uiso 0.5 1 calc R U P B -2
H15B H 0.172502 1.017875 0.456754 0.080 Uiso 0.5 1 calc R U P B -2
H15C H 0.147751 0.954637 0.377345 0.080 Uiso 0.5 1 calc R U P B -2
H15D H 0.213416 0.991151 0.491664 0.080 Uiso 0.5 1 calc R U P B -1
H15E H 0.145368 1.002790 0.408060 0.080 Uiso 0.5 1 calc R U P B -1
H15F H 0.217840 0.957628 0.372396 0.080 Uiso 0.5 1 calc R U P B -1
C21 C 0.37016(11) 0.65013(13) 0.09115(15) 0.0395(5) Uani 1 1 d . . . . .
H21D H 0.414868 0.678811 0.107961 0.059 Uiso 0.5 1 calc R U P B -1
H21E H 0.358773 0.653845 0.013500 0.059 Uiso 0.5 1 calc R U P B -1
H21F H 0.379931 0.600282 0.109819 0.059 Uiso 0.5 1 calc R U P B -1
H21A H 0.344804 0.685617 0.045651 0.059 Uiso 0.5 1 calc R U P B -2
H21B H 0.376857 0.606040 0.049777 0.059 Uiso 0.5 1 calc R U P B -2
H21C H 0.419609 0.668331 0.113573 0.059 Uiso 0.5 1 calc R U P B -2
C22 C 0.49626(10) 0.58428(9) 0.31086(15) 0.0267(4) Uani 1 1 d . . . . .
H22A H 0.463950 0.560295 0.257643 0.040 Uiso 0.5 1 calc R U P B -2
H22B H 0.538225 0.552887 0.330748 0.040 Uiso 0.5 1 calc R U P B -2
H22C H 0.516241 0.628282 0.279267 0.040 Uiso 0.5 1 calc R U P B -2
H22D H 0.499590 0.614226 0.245898 0.040 Uiso 0.5 1 calc R U P B -1
H22E H 0.508339 0.534958 0.291699 0.040 Uiso 0.5 1 calc R U P B -1
H22F H 0.532189 0.601359 0.365472 0.040 Uiso 0.5 1 calc R U P B -1
C23 C 0.58072(13) 0.750000 0.45540(19) 0.0252(5) Uani 1 2 d S T P . .
H23E H 0.609490 0.716194 0.499649 0.038 Uiso 0.25 1 calc R U P A -1
H23D H 0.612571 0.791068 0.437902 0.038 Uiso 0.25 1 calc R U P A -1
H23F H 0.564555 0.726741 0.388085 0.038 Uiso 0.25 1 calc R U P A -1
H23B H 0.580196 0.771217 0.382721 0.038 Uiso 0.25 1 calc R U P A -2
H23A H 0.579847 0.698018 0.449125 0.038 Uiso 0.25 1 calc R U P A -2
H23C H 0.626573 0.764769 0.493790 0.038 Uiso 0.25 1 calc R U P A -2
C24 C 0.21716(10) 0.85314(10) 0.83216(13) 0.0253(4) Uani 1 1 d . . . . .
H24A H 0.197689 0.897850 0.802265 0.038 Uiso 0.5 1 calc R U P B -2
H24B H 0.234883 0.861089 0.906547 0.038 Uiso 0.5 1 calc R U P B -2
H24C H 0.176879 0.817388 0.832534 0.038 Uiso 0.5 1 calc R U P B -2
H24D H 0.163988 0.845370 0.813628 0.038 Uiso 0.5 1 calc R U P B -1
H24E H 0.221532 0.894975 0.879246 0.038 Uiso 0.5 1 calc R U P B -1
H24F H 0.236828 0.811252 0.870189 0.038 Uiso 0.5 1 calc R U P B -1
C25 C 0.07753(11) 0.90783(10) 0.60007(17) 0.0329(4) Uani 1 1 d . . . . .
H25A H 0.045590 0.880622 0.550092 0.049 Uiso 0.5 1 calc R U P B -2
H25B H 0.058020 0.956445 0.606485 0.049 Uiso 0.5 1 calc R U P B -2
H25C H 0.077207 0.885011 0.671619 0.049 Uiso 0.5 1 calc R U P B -2
H25D H 0.052590 0.863428 0.621432 0.049 Uiso 0.5 1 calc R U P B -1
H25E H 0.039309 0.943237 0.580311 0.049 Uiso 0.5 1 calc R U P B -1
H25F H 0.107713 0.925750 0.660890 0.049 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C6 1.949(2) . ?
Br2 C6 1.949(2) . ?
Fe01 C1 2.1000(15) 7_575 ?
Fe01 C1 2.1000(15) . ?
Fe01 C2 2.0944(15) 7_575 ?
Fe01 C2 2.0945(15) . ?
Fe01 C3 2.093(2) . ?
Fe01 C4 2.1006(15) 7_575 ?
Fe01 C4 2.1006(15) . ?
Fe01 C5 2.1010(16) . ?
Fe01 C5 2.1010(16) 7_575 ?
Fe01 C6 2.042(2) . ?
Si11 H11 1.0000 . ?
Si11 C1 1.9358(18) . ?
Si11 C11 1.8413(19) . ?
Si11 C21 1.918(2) . ?
Si12 H12 1.0000 . ?
Si12 C2 1.9288(18) . ?
Si12 C12 1.8374(19) . ?
Si12 C22 1.8962(18) . ?
Si13 H13 1.0000 . ?
Si13 C3 1.926(2) . ?
Si13 C13 1.842(2) . ?
Si13 C23 1.888(2) . ?
Si14 H14 1.0000 . ?
Si14 C4 1.9226(17) . ?
Si14 C14 1.8306(19) . ?
Si14 C24 1.8729(18) . ?
Si15 H15 1.0000 . ?
Si15 C5 1.9414(18) . ?
Si15 C15 1.769(2) . ?
Si15 C25 1.870(2) . ?
Si21 H21 1.0000 . ?
Si21 C1 1.9350(18) . ?
Si21 C11 1.8426(19) . ?
Si21 C21 1.928(2) . ?
Si22 H22 1.0000 . ?
Si22 C2 1.9332(18) . ?
Si22 C12 1.8362(19) . ?
Si22 C22 1.9095(19) . ?
Si23 H23 1.0000 . ?
Si23 C3 1.926(2) . ?
Si23 C13 1.842(2) . ?
Si23 C23 1.888(2) . ?
Si24 H24 1.0000 . ?
Si24 C4 1.9306(18) . ?
Si24 C14 1.812(2) . ?
Si24 C24 1.9014(18) . ?
Si25 H25 1.0000 . ?
Si25 C5 1.9178(18) . ?
Si25 C15 1.776(2) . ?
Si25 C25 1.913(2) . ?
C1 C1 1.431(4) 7_575 ?
C1 C2 1.428(3) . ?
C2 C3 1.432(2) . ?
C4 C4 1.437(4) 7_575 ?
C4 C5 1.431(3) . ?
C5 C6 1.406(2) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23F 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 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 Fe01 C1 39.85(11) . 7_575 ?
C1 Fe01 C4 140.06(7) 7_575 . ?
C1 Fe01 C4 178.67(7) 7_575 7_575 ?
C1 Fe01 C4 178.67(7) . . ?
C1 Fe01 C4 140.05(7) . 7_575 ?
C1 Fe01 C5 112.01(6) . 7_575 ?
C1 Fe01 C5 112.01(6) 7_575 . ?
C1 Fe01 C5 138.99(8) . . ?
C1 Fe01 C5 138.99(8) 7_575 7_575 ?
C2 Fe01 C1 39.80(7) . . ?
C2 Fe01 C1 66.94(6) . 7_575 ?
C2 Fe01 C1 39.80(7) 7_575 7_575 ?
C2 Fe01 C1 66.94(6) 7_575 . ?
C2 Fe01 C2 67.08(9) 7_575 . ?
C2 Fe01 C4 141.39(8) . . ?
C2 Fe01 C4 113.80(6) . 7_575 ?
C2 Fe01 C4 113.80(6) 7_575 . ?
C2 Fe01 C4 141.39(8) 7_575 7_575 ?
C2 Fe01 C5 178.78(8) . . ?
C2 Fe01 C5 112.57(6) . 7_575 ?
C2 Fe01 C5 178.78(8) 7_575 7_575 ?
C2 Fe01 C5 112.57(6) 7_575 . ?
C3 Fe01 C1 67.02(7) . . ?
C3 Fe01 C1 67.02(7) . 7_575 ?
C3 Fe01 C2 40.00(6) . 7_575 ?
C3 Fe01 C2 40.00(6) . . ?
C3 Fe01 C4 114.28(7) . . ?
C3 Fe01 C4 114.28(7) . 7_575 ?
C3 Fe01 C5 140.44(6) . 7_575 ?
C3 Fe01 C5 140.44(6) . . ?
C4 Fe01 C4 39.99(10) . 7_575 ?
C4 Fe01 C5 39.82(8) 7_575 7_575 ?
C4 Fe01 C5 67.24(6) 7_575 . ?
C4 Fe01 C5 67.24(6) . 7_575 ?
C4 Fe01 C5 39.82(8) . . ?
C5 Fe01 C5 67.75(9) 7_575 . ?
C6 Fe01 C1 112.81(7) . 7_575 ?
C6 Fe01 C1 112.80(7) . . ?
C6 Fe01 C2 139.91(6) . 7_575 ?
C6 Fe01 C2 139.90(6) . . ?
C6 Fe01 C3 179.81(9) . . ?
C6 Fe01 C4 65.90(7) . 7_575 ?
C6 Fe01 C4 65.90(7) . . ?
C6 Fe01 C5 39.66(6) . . ?
C6 Fe01 C5 39.66(6) . 7_575 ?
C1 Si11 H11 108.5 . . ?
C11 Si11 H11 108.5 . . ?
C11 Si11 C1 118.85(9) . . ?
C11 Si11 C21 108.31(10) . . ?
C21 Si11 H11 108.5 . . ?
C21 Si11 C1 103.84(8) . . ?
C2 Si12 H12 107.9 . . ?
C12 Si12 H12 107.9 . . ?
C12 Si12 C2 118.80(9) . . ?
C12 Si12 C22 108.96(9) . . ?
C22 Si12 H12 107.9 . . ?
C22 Si12 C2 104.88(8) . . ?
C3 Si13 H13 107.9 . . ?
C13 Si13 H13 107.9 . . ?
C13 Si13 C3 119.41(10) . . ?
C13 Si13 C23 108.53(10) . . ?
C23 Si13 H13 107.9 . . ?
C23 Si13 C3 104.70(10) . . ?
C4 Si14 H14 107.2 . . ?
C14 Si14 H14 107.2 . . ?
C14 Si14 C4 117.63(9) . . ?
C14 Si14 C24 110.72(9) . . ?
C24 Si14 H14 107.2 . . ?
C24 Si14 C4 106.50(8) . . ?
C5 Si15 H15 107.0 . . ?
C15 Si15 H15 107.0 . . ?
C15 Si15 C5 118.25(10) . . ?
C15 Si15 C25 112.34(11) . . ?
C25 Si15 H15 107.0 . . ?
C25 Si15 C5 104.79(9) . . ?
C1 Si21 H21 108.8 . . ?
C11 Si21 H21 108.8 . . ?
C11 Si21 C1 118.82(9) . . ?
C11 Si21 C21 107.80(10) . . ?
C21 Si21 H21 108.8 . . ?
C21 Si21 C1 103.47(9) . . ?
C2 Si22 H22 108.4 . . ?
C12 Si22 H22 108.4 . . ?
C12 Si22 C2 118.63(9) . . ?
C12 Si22 C22 108.44(9) . . ?
C22 Si22 H22 108.4 . . ?
C22 Si22 C2 104.20(8) . . ?
C3 Si23 H23 107.9 . . ?
C13 Si23 H23 107.9 . . ?
C13 Si23 C3 119.41(10) . . ?
C13 Si23 C23 108.53(10) . . ?
C23 Si23 H23 107.9 . . ?
C23 Si23 C3 104.70(10) . . ?
C4 Si24 H24 107.6 . . ?
C14 Si24 H24 107.6 . . ?
C14 Si24 C4 118.17(9) . . ?
C14 Si24 C24 110.26(9) . . ?
C24 Si24 H24 107.6 . . ?
C24 Si24 C4 105.05(8) . . ?
C5 Si25 H25 107.7 . . ?
C15 Si25 H25 107.7 . . ?
C15 Si25 C5 119.17(11) . . ?
C15 Si25 C25 110.07(10) . . ?
C25 Si25 H25 107.7 . . ?
C25 Si25 C5 104.08(9) . . ?
Si11 C1 Fe01 137.64(9) . . ?
Si21 C1 Fe01 137.18(9) . . ?
C1 C1 Fe01 70.08(5) 7_575 . ?
C1 C1 Si11 105.55(6) 7_575 . ?
C1 C1 Si21 141.55(6) 7_575 . ?
C2 C1 Fe01 69.89(9) . . ?
C2 C1 Si11 143.14(14) . . ?
C2 C1 Si21 107.64(13) . . ?
C2 C1 C1 108.02(10) . 7_575 ?
Si12 C2 Fe01 136.36(9) . . ?
Si22 C2 Fe01 137.15(9) . . ?
C1 C2 Fe01 70.31(9) . . ?
C1 C2 Si12 105.80(14) . . ?
C1 C2 Si22 140.67(14) . . ?
C1 C2 C3 108.08(14) . . ?
C3 C2 Fe01 69.96(11) . . ?
C3 C2 Si12 143.32(14) . . ?
C3 C2 Si22 108.49(14) . . ?
Si13 C3 Fe01 136.81(11) . . ?
Si23 C3 Fe01 136.81(11) . . ?
C2 C3 Fe01 70.04(10) . . ?
C2 C3 Fe01 70.04(10) 7_575 . ?
C2 C3 Si13 141.92(12) . . ?
C2 C3 Si13 107.53(9) 7_575 . ?
C2 C3 Si23 141.92(12) . . ?
C2 C3 Si23 107.53(9) 7_575 . ?
C2 C3 C2 107.8(2) 7_575 . ?
Si14 C4 Fe01 136.67(9) . . ?
Si24 C4 Fe01 135.27(9) . . ?
C4 C4 Fe01 70.00(5) 7_575 . ?
C4 C4 Si14 141.32(6) 7_575 . ?
C4 C4 Si24 108.21(6) 7_575 . ?
C5 C4 Fe01 70.11(9) . . ?
C5 C4 Si14 107.75(13) . . ?
C5 C4 Si24 141.39(14) . . ?
C5 C4 C4 108.45(10) . 7_575 ?
Si15 C5 Fe01 138.63(10) . . ?
Si25 C5 Fe01 139.60(9) . . ?
C4 C5 Fe01 70.07(9) . . ?
C4 C5 Si15 143.00(15) . . ?
C4 C5 Si25 110.75(14) . . ?
C6 C5 Fe01 67.91(11) . . ?
C6 C5 Si15 108.00(15) . . ?
C6 C5 Si25 140.80(16) . . ?
C6 C5 C4 105.18(14) . . ?
Br1 C6 Fe01 126.82(11) . . ?
Br2 C6 Fe01 126.82(11) . . ?
C5 C6 Br1 140.09(12) . . ?
C5 C6 Br1 106.79(9) 7_575 . ?
C5 C6 Br2 140.09(12) . . ?
C5 C6 Br2 106.79(9) 7_575 . ?
C5 C6 Fe01 72.43(11) . . ?
C5 C6 Fe01 72.43(11) 7_575 . ?
C5 C6 C5 112.7(2) 7_575 . ?
Si11 C11 H11D 109.5 . . ?
Si11 C11 H11E 109.5 . . ?
Si11 C11 H11F 109.5 . . ?
Si21 C11 H11A 109.5 . . ?
Si21 C11 H11B 109.5 . . ?
Si21 C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si12 C12 H12D 109.5 . . ?
Si12 C12 H12E 109.5 . . ?
Si12 C12 H12F 109.5 . . ?
Si22 C12 H12A 109.5 . . ?
Si22 C12 H12B 109.5 . . ?
Si22 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Si13 C13 H13D 109.5 . . ?
Si13 C13 H13E 109.5 . . ?
Si13 C13 H13F 109.5 . . ?
Si23 C13 H13A 109.5 . . ?
Si23 C13 H13B 109.5 . . ?
Si23 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
Si14 C14 H14D 109.5 . . ?
Si14 C14 H14E 109.5 . . ?
Si14 C14 H14F 109.5 . . ?
Si24 C14 H14A 109.5 . . ?
Si24 C14 H14B 109.5 . . ?
Si24 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
Si15 C15 H15D 109.5 . . ?
Si15 C15 H15E 109.5 . . ?
Si15 C15 H15F 109.5 . . ?
Si25 C15 H15A 109.5 . . ?
Si25 C15 H15B 109.5 . . ?
Si25 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
Si11 C21 H21D 109.5 . . ?
Si11 C21 H21E 109.5 . . ?
Si11 C21 H21F 109.5 . . ?
Si21 C21 H21A 109.5 . . ?
Si21 C21 H21B 109.5 . . ?
Si21 C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si12 C22 H22D 109.5 . . ?
Si12 C22 H22E 109.5 . . ?
Si12 C22 H22F 109.5 . . ?
Si22 C22 H22A 109.5 . . ?
Si22 C22 H22B 109.5 . . ?
Si22 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
Si13 C23 H23E 109.5 . . ?
Si13 C23 H23D 109.5 . . ?
Si13 C23 H23F 109.5 . . ?
Si23 C23 H23B 109.5 . . ?
Si23 C23 H23A 109.5 . . ?
Si23 C23 H23C 109.5 . . ?
H23E C23 H23D 109.5 . . ?
H23E C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
Si14 C24 H24D 109.5 . . ?
Si14 C24 H24E 109.5 . . ?
Si14 C24 H24F 109.5 . . ?
Si24 C24 H24A 109.5 . . ?
Si24 C24 H24B 109.5 . . ?
Si24 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
Si15 C25 H25D 109.5 . . ?
Si15 C25 H25E 109.5 . . ?
Si15 C25 H25F 109.5 . . ?
Si25 C25 H25A 109.5 . . ?
Si25 C25 H25B 109.5 . . ?
Si25 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 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
Fe01 C1 C2 Si12 134.23(9) . . . . ?
Fe01 C1 C2 Si22 142.35(18) . . . . ?
Fe01 C1 C2 C3 -60.02(13) . . . . ?
Fe01 C2 C3 Si13 142.6(2) . . . . ?
Fe01 C2 C3 Si23 142.6(2) . . . . ?
Fe01 C2 C3 C2 -60.13(15) . . . 7_575 ?
Fe01 C4 C5 Si15 -147.7(2) . . . . ?
Fe01 C4 C5 Si25 -136.80(10) . . . . ?
Fe01 C4 C5 C6 59.15(13) . . . . ?
Fe01 C5 C6 Br1 -127.0(2) . . . . ?
Fe01 C5 C6 Br2 -127.0(2) . . . . ?
Fe01 C5 C6 C5 61.58(17) . . . 7_575 ?
Si11 C1 C2 Fe01 -145.4(2) . . . . ?
Si11 C1 C2 Si12 -11.2(2) . . . . ?
Si11 C1 C2 C3 154.56(18) . . . . ?
Si12 C2 C3 Fe01 -143.1(2) . . . . ?
Si12 C2 C3 Si13 -0.6(4) . . . . ?
Si12 C2 C3 C2 156.74(11) . . . 7_575 ?
Si14 C4 C5 Fe01 134.14(9) . . . . ?
Si14 C4 C5 Si15 -13.6(2) . . . . ?
Si14 C4 C5 C6 -166.71(13) . . . . ?
Si15 C5 C6 Br1 9.1(3) . . . . ?
Si15 C5 C6 Fe01 136.04(10) . . . . ?
Si15 C5 C6 C5 -162.39(12) . . . 7_575 ?
Si21 C1 C2 Fe01 -134.69(9) . . . . ?
Si21 C1 C2 Si22 7.7(2) . . . . ?
Si21 C1 C2 C3 165.29(13) . . . . ?
Si22 C2 C3 Fe01 -134.50(10) . . . . ?
Si22 C2 C3 Si23 8.1(3) . . . . ?
Si22 C2 C3 C2 165.37(10) . . . 7_575 ?
Si24 C4 C5 Fe01 139.25(19) . . . . ?
Si24 C4 C5 Si25 2.5(2) . . . . ?
Si24 C4 C5 C6 -161.60(17) . . . . ?
Si25 C5 C6 Br2 16.4(4) . . . . ?
Si25 C5 C6 Fe01 143.4(2) . . . . ?
Si25 C5 C6 C5 -155.02(11) . . . 7_575 ?
C1 C1 C2 Fe01 59.96(4) 7_575 . . . ?
C1 C1 C2 Si12 -165.81(5) 7_575 . . . ?
C1 C1 C2 Si22 -157.69(15) 7_575 . . . ?
C1 C1 C2 C3 -0.07(15) 7_575 . . . ?
C1 C2 C3 Fe01 60.24(11) . . . . ?
C1 C2 C3 Si13 -157.2(2) . . . . ?
C1 C2 C3 Si23 -157.2(2) . . . . ?
C1 C2 C3 C2 0.1(2) . . . 7_575 ?
C4 C4 C5 Fe01 -59.73(5) 7_575 . . . ?
C4 C4 C5 Si15 152.55(17) 7_575 . . . ?
C4 C4 C5 Si25 163.47(6) 7_575 . . . ?
C4 C4 C5 C6 -0.58(15) 7_575 . . . ?
C4 C5 C6 Br1 172.5(2) . . . . ?
C4 C5 C6 Br2 172.5(2) . . . . ?
C4 C5 C6 Fe01 -60.58(11) . . . . ?
C4 C5 C6 C5 1.0(3) . . . 7_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 2248060'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
susanne.rupf@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        3a
_chemical_formula_moiety         'C24 H52 Fe Si7'
_chemical_formula_sum            'C24 H52 Fe Si7'
_chemical_formula_weight         593.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6168(3)
_cell_length_b                   10.8650(4)
_cell_length_c                   17.6366(7)
_cell_angle_alpha                78.884(2)
_cell_angle_beta                 81.1830(10)
_cell_angle_gamma                65.9980(10)
_cell_volume                     1646.09(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.267
_cell_measurement_theta_min      2.362
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1693 before and 0.1161 after correction.
The Ratio of minimum to maximum transmission is 0.8887.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7239
_reflns_number_total             8170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+1.4515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si2(H2), Si3(H3), Si4(H4), Si5(H5), Si6(H6), Si7(H7), Si8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C12(H12)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C40(H40B,H40C,H40A), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C80(H80B,H80A,H80C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72406(3) 0.78022(2) 0.74726(2) 0.01133(7) Uani 1 1 d . . . . .
Si2 Si 0.77289(6) 0.60262(5) 0.58161(3) 0.01752(11) Uani 1 1 d . . . . .
H2 H 0.883042 0.545689 0.589020 0.021 Uiso 1 1 calc R U . . .
Si3 Si 0.77510(6) 0.42999(5) 0.78120(3) 0.01801(11) Uani 1 1 d . . . . .
H3 H 0.847521 0.396299 0.735607 0.022 Uiso 1 1 calc R U . . .
Si4 Si 0.46027(5) 0.66486(5) 0.89163(3) 0.01600(10) Uani 1 1 d . . . . .
H4 H 0.539235 0.580483 0.917220 0.019 Uiso 1 1 calc R U . . .
Si5 Si 0.32772(6) 1.01133(5) 0.75567(3) 0.01864(11) Uani 1 1 d . . . . .
H5 H 0.315174 1.066806 0.703006 0.022 Uiso 1 1 calc R U . . .
Si6 Si 0.77051(5) 0.83550(5) 0.94049(3) 0.01554(10) Uani 1 1 d . . . . .
H6 H 0.663671 0.902221 0.950465 0.019 Uiso 1 1 calc R U . . .
Si7 Si 0.81787(6) 1.03249(5) 0.61189(3) 0.01950(11) Uani 1 1 d . . . . .
H7 H 0.847688 0.983953 0.565535 0.023 Uiso 1 1 calc R U . . .
Si8 Si 1.10477(5) 0.66876(5) 0.64750(3) 0.01877(11) Uani 1 1 d . . . . .
H8 H 1.063766 0.679590 0.596763 0.023 Uiso 1 1 calc R U . . .
C1 C 0.56840(19) 0.81843(18) 0.66890(10) 0.0146(3) Uani 1 1 d . . . . .
H1 H 0.552181 0.884686 0.623741 0.018 Uiso 1 1 calc R U . . .
C2 C 0.67477(19) 0.68040(17) 0.67132(10) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.66427(19) 0.61563(17) 0.75094(10) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.54813(19) 0.71635(17) 0.79558(10) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.48921(18) 0.84382(17) 0.74375(10) 0.0144(3) Uani 1 1 d . . . . .
C6 C 0.81241(19) 0.82629(18) 0.83487(10) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.84064(19) 0.90633(18) 0.70183(10) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.94763(19) 0.76562(18) 0.71577(10) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.92733(19) 0.71914(18) 0.79692(10) 0.0155(3) Uani 1 1 d . . . . .
H9 H 0.982282 0.629990 0.821940 0.019 Uiso 1 1 calc R U . . .
C12 C 0.75914(19) 0.94029(17) 0.77510(10) 0.0149(3) Uani 1 1 d . . . . .
H12 H 0.680929 1.026204 0.782893 0.018 Uiso 1 1 calc R U . . .
C20 C 0.7554(2) 0.7400(2) 0.49781(11) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.647357 0.791934 0.489124 0.039 Uiso 1 1 calc R U . . .
H20B H 0.810096 0.699580 0.451327 0.039 Uiso 1 1 calc R U . . .
H20C H 0.799648 0.800921 0.508849 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6761(2) 0.4951(2) 0.56200(12) 0.0253(4) Uani 1 1 d . . . . .
H21A H 0.675382 0.427959 0.607826 0.038 Uiso 1 1 calc R U . . .
H21B H 0.731281 0.447908 0.517728 0.038 Uiso 1 1 calc R U . . .
H21C H 0.570815 0.553055 0.550173 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8945(2) 0.3825(2) 0.86477(12) 0.0253(4) Uani 1 1 d . . . . .
H30A H 0.979931 0.411672 0.849413 0.038 Uiso 1 1 calc R U . . .
H30B H 0.934116 0.283528 0.880125 0.038 Uiso 1 1 calc R U . . .
H30C H 0.831848 0.427342 0.908562 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6485(3) 0.3325(2) 0.80021(13) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.586182 0.350864 0.849361 0.043 Uiso 1 1 calc R U . . .
H31B H 0.711381 0.234857 0.803221 0.043 Uiso 1 1 calc R U . . .
H31C H 0.581574 0.360766 0.757999 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3828(2) 0.7905(2) 0.96149(11) 0.0230(4) Uani 1 1 d . . . . .
H40B H 0.333681 0.753595 1.007827 0.034 Uiso 1 1 calc R U . . .
H40C H 0.307552 0.875549 0.937145 0.034 Uiso 1 1 calc R U . . .
H40A H 0.466320 0.808254 0.976228 0.034 Uiso 1 1 calc R U . . .
C41 C 0.3016(2) 0.6199(2) 0.87274(12) 0.0241(4) Uani 1 1 d . . . . .
H41A H 0.223413 0.700500 0.846553 0.036 Uiso 1 1 calc R U . . .
H41B H 0.256155 0.587614 0.922052 0.036 Uiso 1 1 calc R U . . .
H41C H 0.342037 0.547900 0.839714 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3545(2) 1.1157(2) 0.82069(13) 0.0262(4) Uani 1 1 d . . . . .
H50A H 0.256288 1.188820 0.832610 0.039 Uiso 1 1 calc R U . . .
H50B H 0.427529 1.155278 0.794634 0.039 Uiso 1 1 calc R U . . .
H50C H 0.393637 1.057658 0.868889 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1433(2) 0.9913(2) 0.78854(13) 0.0260(4) Uani 1 1 d . . . . .
H51A H 0.128693 0.934339 0.756163 0.039 Uiso 1 1 calc R U . . .
H51B H 0.059028 1.081005 0.783982 0.039 Uiso 1 1 calc R U . . .
H51C H 0.145288 0.948020 0.842749 0.039 Uiso 1 1 calc R U . . .
C60 C 0.7932(2) 0.6676(2) 0.99879(12) 0.0252(4) Uani 1 1 d . . . . .
H60A H 0.727385 0.631760 0.980971 0.038 Uiso 1 1 calc R U . . .
H60B H 0.764361 0.678431 1.053599 0.038 Uiso 1 1 calc R U . . .
H60C H 0.899980 0.604076 0.992539 0.038 Uiso 1 1 calc R U . . .
C61 C 0.9069(2) 0.8966(2) 0.97015(11) 0.0221(4) Uani 1 1 d . . . . .
H61A H 1.011718 0.831139 0.960759 0.033 Uiso 1 1 calc R U . . .
H61B H 0.885346 0.905413 1.025427 0.033 Uiso 1 1 calc R U . . .
H61C H 0.895239 0.985402 0.939822 0.033 Uiso 1 1 calc R U . . .
C70 C 0.6160(2) 1.1583(2) 0.60854(15) 0.0335(5) Uani 1 1 d . . . . .
H70A H 0.548925 1.110949 0.607419 0.050 Uiso 1 1 calc R U . . .
H70B H 0.607223 1.225780 0.561853 0.050 Uiso 1 1 calc R U . . .
H70C H 0.586048 1.204346 0.654603 0.050 Uiso 1 1 calc R U . . .
C71 C 0.9422(2) 1.1277(2) 0.60999(12) 0.0250(4) Uani 1 1 d . . . . .
H71A H 0.911075 1.177380 0.654628 0.037 Uiso 1 1 calc R U . . .
H71B H 0.931967 1.192393 0.561964 0.037 Uiso 1 1 calc R U . . .
H71C H 1.048837 1.063478 0.612378 0.037 Uiso 1 1 calc R U . . .
C80 C 1.1873(2) 0.4847(2) 0.68789(13) 0.0272(4) Uani 1 1 d . . . . .
H80B H 1.268826 0.435123 0.651109 0.041 Uiso 1 1 calc R U . . .
H80A H 1.107251 0.448336 0.696676 0.041 Uiso 1 1 calc R U . . .
H80C H 1.229372 0.473751 0.737126 0.041 Uiso 1 1 calc R U . . .
C81 C 1.2572(2) 0.7379(2) 0.63219(14) 0.0314(5) Uani 1 1 d . . . . .
H81A H 1.213546 0.835282 0.612247 0.047 Uiso 1 1 calc R U . . .
H81B H 1.338300 0.689973 0.594716 0.047 Uiso 1 1 calc R U . . .
H81C H 1.299808 0.724655 0.681577 0.047 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 2.0569(17) . ?
Fe1 C2 2.0899(16) . ?
Fe1 C3 2.0769(17) . ?
Fe1 C4 2.0870(17) . ?
Fe1 C5 2.0830(16) . ?
Fe1 C6 2.0991(17) . ?
Fe1 C7 2.0801(17) . ?
Fe1 C8 2.0849(17) . ?
Fe1 C9 2.0674(17) . ?
Fe1 C12 2.0583(16) . ?
Si2 H2 1.0000 . ?
Si2 C2 1.8754(18) . ?
Si2 C20 1.861(2) . ?
Si2 C21 1.868(2) . ?
Si3 H3 1.0000 . ?
Si3 C3 1.8707(18) . ?
Si3 C30 1.871(2) . ?
Si3 C31 1.872(2) . ?
Si4 H4 1.0000 . ?
Si4 C4 1.8646(18) . ?
Si4 C40 1.8642(19) . ?
Si4 C41 1.8723(19) . ?
Si5 H5 1.0000 . ?
Si5 C5 1.8753(18) . ?
Si5 C50 1.870(2) . ?
Si5 C51 1.865(2) . ?
Si6 H6 1.0000 . ?
Si6 C6 1.8578(18) . ?
Si6 C60 1.859(2) . ?
Si6 C61 1.8677(19) . ?
Si7 H7 1.0000 . ?
Si7 C7 1.8620(19) . ?
Si7 C70 1.867(2) . ?
Si7 C71 1.866(2) . ?
Si8 H8 1.0000 . ?
Si8 C8 1.8649(18) . ?
Si8 C80 1.863(2) . ?
Si8 C81 1.866(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.428(2) . ?
C1 C5 1.435(2) . ?
C2 C3 1.453(2) . ?
C3 C4 1.460(2) . ?
C4 C5 1.452(2) . ?
C6 C9 1.432(2) . ?
C6 C12 1.433(2) . ?
C7 C8 1.452(2) . ?
C7 C12 1.435(2) . ?
C8 C9 1.434(3) . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40A 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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 C2 40.26(7) . . ?
C1 Fe1 C3 67.87(7) . . ?
C1 Fe1 C4 67.83(7) . . ?
C1 Fe1 C5 40.56(7) . . ?
C1 Fe1 C6 154.75(7) . . ?
C1 Fe1 C7 105.31(7) . . ?
C1 Fe1 C8 123.83(7) . . ?
C1 Fe1 C9 162.08(7) . . ?
C1 Fe1 C12 119.30(7) . . ?
C2 Fe1 C6 164.40(7) . . ?
C3 Fe1 C2 40.81(7) . . ?
C3 Fe1 C4 41.07(6) . . ?
C3 Fe1 C5 68.96(7) . . ?
C3 Fe1 C6 127.81(7) . . ?
C3 Fe1 C7 154.76(7) . . ?
C3 Fe1 C8 121.40(7) . . ?
C4 Fe1 C2 68.76(7) . . ?
C4 Fe1 C6 109.56(7) . . ?
C5 Fe1 C2 68.86(7) . . ?
C5 Fe1 C4 40.74(7) . . ?
C5 Fe1 C6 120.71(7) . . ?
C5 Fe1 C8 160.01(7) . . ?
C7 Fe1 C2 118.30(7) . . ?
C7 Fe1 C4 160.94(7) . . ?
C7 Fe1 C5 122.62(7) . . ?
C7 Fe1 C6 68.59(7) . . ?
C7 Fe1 C8 40.81(7) . . ?
C8 Fe1 C2 106.88(7) . . ?
C8 Fe1 C4 157.69(7) . . ?
C8 Fe1 C6 68.44(7) . . ?
C9 Fe1 C2 126.85(7) . . ?
C9 Fe1 C3 110.66(7) . . ?
C9 Fe1 C4 123.69(7) . . ?
C9 Fe1 C5 157.06(7) . . ?
C9 Fe1 C6 40.20(6) . . ?
C9 Fe1 C7 67.99(7) . . ?
C9 Fe1 C8 40.42(7) . . ?
C12 Fe1 C2 153.34(7) . . ?
C12 Fe1 C3 164.13(7) . . ?
C12 Fe1 C4 125.83(7) . . ?
C12 Fe1 C5 106.56(7) . . ?
C12 Fe1 C6 40.31(7) . . ?
C12 Fe1 C7 40.57(7) . . ?
C12 Fe1 C8 68.00(7) . . ?
C12 Fe1 C9 67.18(7) . . ?
C2 Si2 H2 110.1 . . ?
C20 Si2 H2 110.1 . . ?
C20 Si2 C2 109.44(9) . . ?
C20 Si2 C21 108.60(10) . . ?
C21 Si2 H2 110.1 . . ?
C21 Si2 C2 108.57(8) . . ?
C3 Si3 H3 106.2 . . ?
C3 Si3 C30 117.10(8) . . ?
C3 Si3 C31 111.32(9) . . ?
C30 Si3 H3 106.2 . . ?
C30 Si3 C31 109.10(10) . . ?
C31 Si3 H3 106.2 . . ?
C4 Si4 H4 107.8 . . ?
C4 Si4 C41 107.28(9) . . ?
C40 Si4 H4 107.8 . . ?
C40 Si4 C4 117.66(9) . . ?
C40 Si4 C41 108.25(9) . . ?
C41 Si4 H4 107.8 . . ?
C5 Si5 H5 106.6 . . ?
C50 Si5 H5 106.6 . . ?
C50 Si5 C5 116.48(8) . . ?
C51 Si5 H5 106.6 . . ?
C51 Si5 C5 111.89(9) . . ?
C51 Si5 C50 108.21(9) . . ?
C6 Si6 H6 109.3 . . ?
C6 Si6 C60 112.41(9) . . ?
C6 Si6 C61 107.58(8) . . ?
C60 Si6 H6 109.3 . . ?
C60 Si6 C61 108.98(9) . . ?
C61 Si6 H6 109.3 . . ?
C7 Si7 H7 109.5 . . ?
C7 Si7 C70 110.70(9) . . ?
C7 Si7 C71 109.67(9) . . ?
C70 Si7 H7 109.5 . . ?
C71 Si7 H7 109.5 . . ?
C71 Si7 C70 108.01(10) . . ?
C8 Si8 H8 109.4 . . ?
C8 Si8 C81 108.98(9) . . ?
C80 Si8 H8 109.4 . . ?
C80 Si8 C8 110.49(9) . . ?
C80 Si8 C81 109.25(10) . . ?
C81 Si8 H8 109.4 . . ?
Fe1 C1 H1 125.3 . . ?
C2 C1 Fe1 71.11(9) . . ?
C2 C1 H1 124.5 . . ?
C2 C1 C5 111.00(15) . . ?
C5 C1 Fe1 70.70(9) . . ?
C5 C1 H1 124.5 . . ?
Si2 C2 Fe1 135.70(9) . . ?
C1 C2 Fe1 68.62(9) . . ?
C1 C2 Si2 122.70(13) . . ?
C1 C2 C3 106.49(15) . . ?
C3 C2 Fe1 69.12(9) . . ?
C3 C2 Si2 129.81(13) . . ?
Si3 C3 Fe1 129.66(9) . . ?
C2 C3 Fe1 70.08(9) . . ?
C2 C3 Si3 122.04(12) . . ?
C2 C3 C4 108.11(15) . . ?
C4 C3 Fe1 69.84(9) . . ?
C4 C3 Si3 129.64(13) . . ?
Si4 C4 Fe1 140.82(9) . . ?
C3 C4 Fe1 69.10(9) . . ?
C3 C4 Si4 121.52(13) . . ?
C5 C4 Fe1 69.48(9) . . ?
C5 C4 Si4 128.08(13) . . ?
C5 C4 C3 107.94(15) . . ?
Si5 C5 Fe1 131.57(9) . . ?
C1 C5 Fe1 68.74(9) . . ?
C1 C5 Si5 120.35(13) . . ?
C1 C5 C4 106.45(14) . . ?
C4 C5 Fe1 69.77(9) . . ?
C4 C5 Si5 132.78(13) . . ?
Si6 C6 Fe1 137.94(9) . . ?
C9 C6 Fe1 68.71(9) . . ?
C9 C6 Si6 128.23(14) . . ?
C9 C6 C12 105.62(15) . . ?
C12 C6 Fe1 68.32(9) . . ?
C12 C6 Si6 124.65(13) . . ?
Si7 C7 Fe1 130.79(9) . . ?
C8 C7 Fe1 69.77(9) . . ?
C8 C7 Si7 129.69(13) . . ?
C12 C7 Fe1 68.90(9) . . ?
C12 C7 Si7 123.29(13) . . ?
C12 C7 C8 106.74(15) . . ?
Si8 C8 Fe1 133.80(9) . . ?
C7 C8 Fe1 69.42(9) . . ?
C7 C8 Si8 127.79(14) . . ?
C9 C8 Fe1 69.13(9) . . ?
C9 C8 Si8 124.61(13) . . ?
C9 C8 C7 106.90(15) . . ?
Fe1 C9 H9 125.2 . . ?
C6 C9 Fe1 71.09(10) . . ?
C6 C9 C8 110.33(16) . . ?
C6 C9 H9 124.8 . . ?
C8 C9 Fe1 70.45(9) . . ?
C8 C9 H9 124.8 . . ?
Fe1 C12 H12 124.9 . . ?
C6 C12 Fe1 71.37(9) . . ?
C6 C12 C7 110.40(15) . . ?
C6 C12 H12 124.8 . . ?
C7 C12 Fe1 70.53(9) . . ?
C7 C12 H12 124.8 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H40B C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si7 C71 H71A 109.5 . . ?
Si7 C71 H71B 109.5 . . ?
Si7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80B C80 H80A 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
Si8 C81 H81A 109.5 . . ?
Si8 C81 H81B 109.5 . . ?
Si8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 Si2 -131.46(12) . . . . ?
Fe1 C1 C2 C3 58.99(11) . . . . ?
Fe1 C1 C5 Si5 126.67(12) . . . . ?
Fe1 C1 C5 C4 -59.89(11) . . . . ?
Fe1 C2 C3 Si3 -125.03(12) . . . . ?
Fe1 C2 C3 C4 59.71(11) . . . . ?
Fe1 C3 C4 Si4 -137.66(12) . . . . ?
Fe1 C3 C4 C5 58.80(11) . . . . ?
Fe1 C4 C5 Si5 -128.49(15) . . . . ?
Fe1 C4 C5 C1 59.22(11) . . . . ?
Fe1 C6 C9 C8 59.72(12) . . . . ?
Fe1 C6 C12 C7 -59.96(12) . . . . ?
Fe1 C7 C8 Si8 130.12(14) . . . . ?
Fe1 C7 C8 C9 -59.22(11) . . . . ?
Fe1 C7 C12 C6 60.47(12) . . . . ?
Fe1 C8 C9 C6 -60.11(12) . . . . ?
Si2 C2 C3 Fe1 132.78(14) . . . . ?
Si2 C2 C3 Si3 7.8(2) . . . . ?
Si2 C2 C3 C4 -167.50(13) . . . . ?
Si3 C3 C4 Fe1 125.36(14) . . . . ?
Si3 C3 C4 Si4 -12.3(2) . . . . ?
Si3 C3 C4 C5 -175.84(12) . . . . ?
Si4 C4 C5 Fe1 139.31(14) . . . . ?
Si4 C4 C5 Si5 10.8(2) . . . . ?
Si4 C4 C5 C1 -161.46(13) . . . . ?
Si6 C6 C9 Fe1 135.02(14) . . . . ?
Si6 C6 C9 C8 -165.26(13) . . . . ?
Si6 C6 C12 Fe1 -134.14(13) . . . . ?
Si6 C6 C12 C7 165.90(12) . . . . ?
Si7 C7 C8 Fe1 -126.79(14) . . . . ?
Si7 C7 C8 Si8 3.3(2) . . . . ?
Si7 C7 C8 C9 173.99(13) . . . . ?
Si7 C7 C12 Fe1 125.76(12) . . . . ?
Si7 C7 C12 C6 -173.77(12) . . . . ?
Si8 C8 C9 Fe1 -129.56(13) . . . . ?
Si8 C8 C9 C6 170.33(12) . . . . ?
C1 C2 C3 Fe1 -58.68(11) . . . . ?
C1 C2 C3 Si3 176.29(12) . . . . ?
C1 C2 C3 C4 1.03(18) . . . . ?
C2 C1 C5 Fe1 59.88(12) . . . . ?
C2 C1 C5 Si5 -173.45(12) . . . . ?
C2 C1 C5 C4 -0.01(19) . . . . ?
C2 C3 C4 Fe1 -59.86(11) . . . . ?
C2 C3 C4 Si4 162.47(12) . . . . ?
C2 C3 C4 C5 -1.06(18) . . . . ?
C3 C4 C5 Fe1 -58.56(11) . . . . ?
C3 C4 C5 Si5 172.94(13) . . . . ?
C3 C4 C5 C1 0.66(18) . . . . ?
C5 C1 C2 Fe1 -59.63(12) . . . . ?
C5 C1 C2 Si2 168.91(12) . . . . ?
C5 C1 C2 C3 -0.64(19) . . . . ?
C7 C8 C9 Fe1 59.40(11) . . . . ?
C7 C8 C9 C6 -0.70(19) . . . . ?
C8 C7 C12 Fe1 -59.79(11) . . . . ?
C8 C7 C12 C6 0.68(19) . . . . ?
C9 C6 C12 Fe1 58.87(11) . . . . ?
C9 C6 C12 C7 -1.09(18) . . . . ?
C12 C6 C9 Fe1 -58.62(11) . . . . ?
C12 C6 C9 C8 1.10(18) . . . . ?
C12 C7 C8 Fe1 59.24(11) . . . . ?
C12 C7 C8 Si8 -170.64(12) . . . . ?
C12 C7 C8 C9 0.01(18) . . . . ?
C20 Si2 C2 Fe1 -75.65(15) . . . . ?
C20 Si2 C2 C1 16.51(17) . . . . ?
C20 Si2 C2 C3 -176.57(15) . . . . ?
C21 Si2 C2 Fe1 165.96(13) . . . . ?
C21 Si2 C2 C1 -101.88(15) . . . . ?
C21 Si2 C2 C3 65.04(18) . . . . ?
C30 Si3 C3 Fe1 37.31(15) . . . . ?
C30 Si3 C3 C2 127.11(14) . . . . ?
C30 Si3 C3 C4 -58.75(18) . . . . ?
C31 Si3 C3 Fe1 163.77(11) . . . . ?
C31 Si3 C3 C2 -106.43(15) . . . . ?
C31 Si3 C3 C4 67.71(18) . . . . ?
C40 Si4 C4 Fe1 58.95(18) . . . . ?
C40 Si4 C4 C3 154.12(13) . . . . ?
C40 Si4 C4 C5 -45.92(18) . . . . ?
C41 Si4 C4 Fe1 -178.81(14) . . . . ?
C41 Si4 C4 C3 -83.64(15) . . . . ?
C41 Si4 C4 C5 76.32(17) . . . . ?
C50 Si5 C5 Fe1 -30.37(16) . . . . ?
C50 Si5 C5 C1 -117.94(15) . . . . ?
C50 Si5 C5 C4 70.64(19) . . . . ?
C51 Si5 C5 Fe1 -155.56(12) . . . . ?
C51 Si5 C5 C1 116.87(14) . . . . ?
C51 Si5 C5 C4 -54.55(19) . . . . ?
C60 Si6 C6 Fe1 63.26(16) . . . . ?
C60 Si6 C6 C9 -37.29(18) . . . . ?
C60 Si6 C6 C12 158.74(14) . . . . ?
C61 Si6 C6 Fe1 -176.76(13) . . . . ?
C61 Si6 C6 C9 82.69(17) . . . . ?
C61 Si6 C6 C12 -81.28(16) . . . . ?
C70 Si7 C7 Fe1 54.20(15) . . . . ?
C70 Si7 C7 C8 151.23(16) . . . . ?
C70 Si7 C7 C12 -35.68(17) . . . . ?
C71 Si7 C7 Fe1 173.28(11) . . . . ?
C71 Si7 C7 C8 -89.69(17) . . . . ?
C71 Si7 C7 C12 83.40(16) . . . . ?
C80 Si8 C8 Fe1 -73.33(15) . . . . ?
C80 Si8 C8 C7 -170.65(15) . . . . ?
C80 Si8 C8 C9 20.23(17) . . . . ?
C81 Si8 C8 Fe1 166.62(14) . . . . ?
C81 Si8 C8 C7 69.31(18) . . . . ?
C81 Si8 C8 C9 -99.81(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test2
_database_code_depnum_ccdc_archive 'CCDC 2248058'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT110_test2               
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check
RESPONSE: P21_n yielded the best result
;
_vrf_PLAT112_test2               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       b/2        100 %Fit
RESPONSE: P21_n yielded the best result
;
_vrf_PLAT113_test2               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       P2/n Check
RESPONSE: P21_n yielded the best result
;
# Added during the CSD deposition process: Sunday 12 March 2023 09:12 PM
# end Validation Reply Form

_audit_creation_date             2023-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
susanne.rupf@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        4b
_chemical_formula_moiety         'C26 H58 Fe Si8'
_chemical_formula_sum            'C26 H58 Fe Si8'
_chemical_formula_weight         651.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   19.7412(7)
_cell_length_b                   20.9752(7)
_cell_length_c                   19.7446(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.4200(10)
_cell_angle_gamma                90
_cell_volume                     7557.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.9026.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9769
_reflns_number_total             13874
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         13874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+4.1466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), Si12(H12), Si13(H13), Si14(H14), Si15(H15), Si16(H16),
 Si17(H17), Si18(H18), Si19(H19), Si22(H22), Si23(H23), Si24(H24), Si25(H25),
 Si26(H26), Si27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19A), C20(H20), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F), C160(H16A,H16B,H16C),
 C161(H16D,H16E,H16F), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F), C180(H18A,
 H18B,H18C), C181(H18D,H18E,H18F), C190(H19B,H19C,H19D), C191(H19E,H19F,H19G),
 C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C230(H23A,H23B,H23C), C231(H23D,
 H23E,H23F), C240(H24A,H24B,H24C), C241(H24D,H24E,H24F), C250(H25A,H25B,H25C),
 C251(H25D,H25E,H25F), C260(H26A,H26B,H26C), C261(H26D,H26E,H26F), C270(H27A,
 H27B,H27C), C271(H27D,H27E,H27F), C280(H28A,H28B,H28C), C281(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25399(2) 0.56691(2) 0.74838(2) 0.01350(12) Uani 1 1 d . . . . .
Fe2 Fe 0.76059(2) 0.70765(2) 0.75166(2) 0.01393(12) Uani 1 1 d . . . . .
Si1 Si 0.83184(5) 0.80318(4) 0.92592(5) 0.0191(2) Uani 1 1 d . . . . .
H1 H 0.796803 0.786448 0.947205 0.023 Uiso 1 1 calc R U . . .
Si2 Si 0.88566(5) 0.83590(4) 0.76646(5) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.846348 0.868124 0.760007 0.021 Uiso 1 1 calc R U . . .
Si12 Si 0.10076(5) 0.68641(4) 0.70737(5) 0.0226(2) Uani 1 1 d . . . . .
H12 H 0.123397 0.727714 0.701790 0.027 Uiso 1 1 calc R U . . .
Si13 Si 0.21707(5) 0.67901(4) 0.59624(5) 0.0201(2) Uani 1 1 d . . . . .
H13 H 0.249580 0.661352 0.572446 0.024 Uiso 1 1 calc R U . . .
Si14 Si 0.23953(5) 0.50799(4) 0.57098(5) 0.0213(2) Uani 1 1 d . . . . .
H14 H 0.234433 0.460947 0.575784 0.026 Uiso 1 1 calc R U . . .
Si15 Si 0.14479(6) 0.42386(4) 0.67102(6) 0.0264(2) Uani 1 1 d . . . . .
H15 H 0.188418 0.396888 0.676786 0.032 Uiso 1 1 calc R U . . .
Si16 Si 0.34405(6) 0.41406(4) 0.81728(6) 0.0238(2) Uani 1 1 d . . . . .
H16 H 0.297212 0.391237 0.809568 0.029 Uiso 1 1 calc R U . . .
Si17 Si 0.26004(5) 0.50701(4) 0.92245(5) 0.0215(2) Uani 1 1 d . . . . .
H17 H 0.258718 0.459738 0.915519 0.026 Uiso 1 1 calc R U . . .
Si18 Si 0.30478(5) 0.67502(4) 0.90523(5) 0.0194(2) Uani 1 1 d . . . . .
H18 H 0.267797 0.661850 0.925789 0.023 Uiso 1 1 calc R U . . .
Si19 Si 0.42289(5) 0.66953(5) 0.79450(5) 0.0229(2) Uani 1 1 d . . . . .
H19 H 0.405633 0.713322 0.800030 0.027 Uiso 1 1 calc R U . . .
Si22 Si 0.87282(5) 0.56150(4) 0.80397(5) 0.0213(2) Uani 1 1 d . . . . .
H22 H 0.829993 0.534292 0.800392 0.026 Uiso 1 1 calc R U . . .
Si23 Si 0.79742(5) 0.63303(4) 0.92642(5) 0.0195(2) Uani 1 1 d . . . . .
H23 H 0.795488 0.587020 0.912552 0.023 Uiso 1 1 calc R U . . .
Si24 Si 0.62760(5) 0.83022(4) 0.74307(5) 0.0186(2) Uani 1 1 d . . . . .
H24 H 0.663455 0.865725 0.750078 0.022 Uiso 1 1 calc R U . . .
Si25 Si 0.68565(5) 0.81184(4) 0.58327(5) 0.0197(2) Uani 1 1 d . . . . .
H25 H 0.721314 0.798384 0.561180 0.024 Uiso 1 1 calc R U . . .
Si26 Si 0.72386(5) 0.64389(4) 0.57138(5) 0.0198(2) Uani 1 1 d . . . . .
H26 H 0.725734 0.597122 0.581785 0.024 Uiso 1 1 calc R U . . .
Si27 Si 0.64991(5) 0.56118(4) 0.68896(5) 0.0201(2) Uani 1 1 d . . . . .
H27 H 0.691692 0.534870 0.687782 0.024 Uiso 1 1 calc R U . . .
C1 C 0.90012(19) 0.82765(16) 0.67933(18) 0.0249(8) Uani 1 1 d . . . . .
H1A H 0.942662 0.800249 0.687190 0.037 Uiso 1 1 calc R U . . .
H1B H 0.908814 0.869796 0.662784 0.037 Uiso 1 1 calc R U . . .
H1C H 0.856515 0.808557 0.642018 0.037 Uiso 1 1 calc R U . . .
C2 C 0.97324(18) 0.86446(17) 0.83745(19) 0.0263(8) Uani 1 1 d . . . . .
H2A H 0.966319 0.872341 0.883317 0.039 Uiso 1 1 calc R U . . .
H2B H 0.988261 0.904073 0.820819 0.039 Uiso 1 1 calc R U . . .
H2C H 1.011260 0.832008 0.845607 0.039 Uiso 1 1 calc R U . . .
C10 C 0.14241(17) 0.55533(15) 0.71399(18) 0.0188(7) Uani 1 1 d . . . . .
H10 H 0.117472 0.544813 0.745212 0.023 Uiso 1 1 calc R U . . .
C11 C 0.15725(17) 0.61863(15) 0.69733(17) 0.0172(7) Uani 1 1 d . . . . .
C12 C 0.19722(17) 0.61346(14) 0.64988(17) 0.0166(7) Uani 1 1 d . . . . .
C13 C 0.20577(17) 0.54615(14) 0.63775(17) 0.0166(7) Uani 1 1 d . . . . .
C14 C 0.17009(17) 0.51003(15) 0.67737(18) 0.0183(7) Uani 1 1 d . . . . .
C15 C 0.32970(17) 0.50203(15) 0.81591(18) 0.0183(7) Uani 1 1 d . . . . .
C16 C 0.29949(17) 0.54147(15) 0.85806(17) 0.0170(7) Uani 1 1 d . . . . .
C17 C 0.31693(17) 0.60733(14) 0.84940(17) 0.0162(7) Uani 1 1 d . . . . .
C18 C 0.35754(17) 0.60907(15) 0.80162(17) 0.0178(7) Uani 1 1 d . . . . .
C19 C 0.36304(17) 0.54441(15) 0.78153(17) 0.0176(7) Uani 1 1 d . . . . .
H19A H 0.385990 0.531393 0.749367 0.021 Uiso 1 1 calc R U . . .
C20 C 0.86967(17) 0.69746(14) 0.76863(17) 0.0161(7) Uani 1 1 d . . . . .
H20 H 0.887678 0.690870 0.730898 0.019 Uiso 1 1 calc R U . . .
C21 C 0.84949(17) 0.64774(15) 0.80700(17) 0.0172(7) Uani 1 1 d . . . . .
C22 C 0.82418(17) 0.67861(15) 0.85856(17) 0.0162(7) Uani 1 1 d . . . . .
C23 C 0.83065(17) 0.74713(15) 0.85217(17) 0.0157(7) Uani 1 1 d . . . . .
C24 C 0.85882(17) 0.75842(15) 0.79524(17) 0.0167(7) Uani 1 1 d . . . . .
C25 C 0.66120(16) 0.75741(14) 0.71194(17) 0.0155(7) Uani 1 1 d . . . . .
C26 C 0.68926(17) 0.75142(15) 0.65415(17) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.69789(17) 0.68421(14) 0.64303(17) 0.0159(7) Uani 1 1 d . . . . .
C28 C 0.67334(17) 0.64822(15) 0.69229(17) 0.0169(7) Uani 1 1 d . . . . .
C29 C 0.65167(16) 0.69398(14) 0.73392(17) 0.0163(7) Uani 1 1 d . . . . .
H29 H 0.633564 0.683792 0.770810 0.020 Uiso 1 1 calc R U . . .
C120 C 0.0868(2) 0.68600(18) 0.7952(2) 0.0332(9) Uani 1 1 d . . . . .
H12A H 0.064956 0.645317 0.800598 0.050 Uiso 1 1 calc R U . . .
H12B H 0.053990 0.721009 0.795386 0.050 Uiso 1 1 calc R U . . .
H12C H 0.134099 0.691462 0.836040 0.050 Uiso 1 1 calc R U . . .
C121 C 0.01038(19) 0.67644(19) 0.6308(2) 0.0338(9) Uani 1 1 d . . . . .
H12D H 0.017518 0.672280 0.584542 0.051 Uiso 1 1 calc R U . . .
H12E H -0.020333 0.713742 0.628464 0.051 Uiso 1 1 calc R U . . .
H12F H -0.013710 0.638045 0.639070 0.051 Uiso 1 1 calc R U . . .
C130 C 0.2619(2) 0.75131(15) 0.6480(2) 0.0303(9) Uani 1 1 d . . . . .
H13A H 0.226791 0.774938 0.662542 0.046 Uiso 1 1 calc R U . . .
H13B H 0.278518 0.778409 0.616921 0.046 Uiso 1 1 calc R U . . .
H13C H 0.304019 0.738792 0.691781 0.046 Uiso 1 1 calc R U . . .
C131 C 0.12934(19) 0.70383(17) 0.52212(19) 0.0282(9) Uani 1 1 d . . . . .
H13D H 0.102821 0.665967 0.496369 0.042 Uiso 1 1 calc R U . . .
H13E H 0.139872 0.731626 0.487445 0.042 Uiso 1 1 calc R U . . .
H13F H 0.099237 0.726946 0.543603 0.042 Uiso 1 1 calc R U . . .
C140 C 0.33701(19) 0.52213(17) 0.58366(19) 0.0277(8) Uani 1 1 d . . . . .
H14A H 0.346300 0.568095 0.584834 0.042 Uiso 1 1 calc R U . . .
H14B H 0.346453 0.502836 0.542901 0.042 Uiso 1 1 calc R U . . .
H14C H 0.369454 0.502882 0.629886 0.042 Uiso 1 1 calc R U . . .
C141 C 0.1764(2) 0.52938(18) 0.47641(19) 0.0313(9) Uani 1 1 d . . . . .
H14D H 0.125932 0.519190 0.470146 0.047 Uiso 1 1 calc R U . . .
H14E H 0.189706 0.505110 0.440880 0.047 Uiso 1 1 calc R U . . .
H14F H 0.180401 0.575106 0.468414 0.047 Uiso 1 1 calc R U . . .
C150 C 0.1091(2) 0.40342(17) 0.7431(2) 0.0367(10) Uani 1 1 d . . . . .
H15A H 0.146914 0.412062 0.791518 0.055 Uiso 1 1 calc R U . . .
H15B H 0.095922 0.358142 0.739407 0.055 Uiso 1 1 calc R U . . .
H15C H 0.065633 0.429308 0.736231 0.055 Uiso 1 1 calc R U . . .
C151 C 0.0708(2) 0.4098(2) 0.5794(2) 0.0457(11) Uani 1 1 d . . . . .
H15D H 0.028805 0.437272 0.573767 0.069 Uiso 1 1 calc R U . . .
H15E H 0.055539 0.365061 0.575338 0.069 Uiso 1 1 calc R U . . .
H15F H 0.089148 0.419779 0.540979 0.069 Uiso 1 1 calc R U . . .
C160 C 0.3773(2) 0.39250(16) 0.7435(2) 0.0314(9) Uani 1 1 d . . . . .
H16A H 0.339917 0.403872 0.695730 0.047 Uiso 1 1 calc R U . . .
H16B H 0.386696 0.346550 0.745063 0.047 Uiso 1 1 calc R U . . .
H16C H 0.422621 0.415772 0.751070 0.047 Uiso 1 1 calc R U . . .
C161 C 0.4150(2) 0.39274(18) 0.9080(2) 0.0408(11) Uani 1 1 d . . . . .
H16D H 0.459015 0.418572 0.917168 0.061 Uiso 1 1 calc R U . . .
H16E H 0.427408 0.347469 0.908350 0.061 Uiso 1 1 calc R U . . .
H16F H 0.396086 0.400958 0.946430 0.061 Uiso 1 1 calc R U . . .
C170 C 0.16552(19) 0.53171(17) 0.9103(2) 0.0284(9) Uani 1 1 d . . . . .
H17A H 0.162730 0.578350 0.910680 0.043 Uiso 1 1 calc R U . . .
H17B H 0.153430 0.514337 0.950390 0.043 Uiso 1 1 calc R U . . .
H17C H 0.130656 0.515449 0.863444 0.043 Uiso 1 1 calc R U . . .
C171 C 0.3246(2) 0.52269(18) 1.01836(18) 0.0306(9) Uani 1 1 d . . . . .
H17D H 0.374019 0.508944 1.024301 0.046 Uiso 1 1 calc R U . . .
H17E H 0.308708 0.498953 1.052433 0.046 Uiso 1 1 calc R U . . .
H17F H 0.325097 0.568410 1.028757 0.046 Uiso 1 1 calc R U . . .
C180 C 0.2739(2) 0.75161(15) 0.8558(2) 0.0298(9) Uani 1 1 d . . . . .
H18A H 0.314588 0.771279 0.846626 0.045 Uiso 1 1 calc R U . . .
H18B H 0.257615 0.780364 0.885757 0.045 Uiso 1 1 calc R U . . .
H18C H 0.233167 0.743605 0.809099 0.045 Uiso 1 1 calc R U . . .
C181 C 0.39333(19) 0.68918(18) 0.98339(19) 0.0312(9) Uani 1 1 d . . . . .
H18D H 0.412117 0.648705 1.008262 0.047 Uiso 1 1 calc R U . . .
H18E H 0.385623 0.718998 1.017995 0.047 Uiso 1 1 calc R U . . .
H18F H 0.428841 0.707280 0.965058 0.047 Uiso 1 1 calc R U . . .
C190 C 0.4381(2) 0.66358(18) 0.7074(2) 0.0332(9) Uani 1 1 d . . . . .
H19B H 0.454922 0.620508 0.702534 0.050 Uiso 1 1 calc R U . . .
H19C H 0.475246 0.694689 0.707759 0.050 Uiso 1 1 calc R U . . .
H19D H 0.392080 0.672399 0.666037 0.050 Uiso 1 1 calc R U . . .
C191 C 0.51078(19) 0.65156(19) 0.8723(2) 0.0341(9) Uani 1 1 d . . . . .
H19E H 0.502685 0.651568 0.918235 0.051 Uiso 1 1 calc R U . . .
H19F H 0.547222 0.684087 0.874543 0.051 Uiso 1 1 calc R U . . .
H19G H 0.528621 0.609567 0.864849 0.051 Uiso 1 1 calc R U . . .
C220 C 0.8997(2) 0.54559(18) 0.7247(2) 0.0365(10) Uani 1 1 d . . . . .
H22A H 0.858407 0.555489 0.678953 0.055 Uiso 1 1 calc R U . . .
H22B H 0.912959 0.500574 0.724736 0.055 Uiso 1 1 calc R U . . .
H22C H 0.941700 0.572352 0.728659 0.055 Uiso 1 1 calc R U . . .
C221 C 0.95230(19) 0.54323(17) 0.89019(19) 0.0304(9) Uani 1 1 d . . . . .
H22D H 0.992139 0.573294 0.896014 0.046 Uiso 1 1 calc R U . . .
H22E H 0.969227 0.499650 0.887935 0.046 Uiso 1 1 calc R U . . .
H22F H 0.937363 0.547122 0.931989 0.046 Uiso 1 1 calc R U . . .
C230 C 0.70708(18) 0.65259(16) 0.93052(19) 0.0246(8) Uani 1 1 d . . . . .
H23A H 0.704979 0.635388 0.975822 0.037 Uiso 1 1 calc R U . . .
H23B H 0.667834 0.633695 0.888258 0.037 Uiso 1 1 calc R U . . .
H23C H 0.700871 0.698976 0.929625 0.037 Uiso 1 1 calc R U . . .
C231 C 0.86921(19) 0.64036(18) 1.02040(18) 0.0310(9) Uani 1 1 d . . . . .
H23D H 0.869287 0.683922 1.038384 0.047 Uiso 1 1 calc R U . . .
H23E H 0.917280 0.630766 1.019095 0.047 Uiso 1 1 calc R U . . .
H23F H 0.858835 0.610260 1.053172 0.047 Uiso 1 1 calc R U . . .
C240 C 0.80815(19) 0.88845(15) 0.90115(19) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.844062 0.907169 0.883763 0.038 Uiso 1 1 calc R U . . .
H24B H 0.808783 0.911853 0.944346 0.038 Uiso 1 1 calc R U . . .
H24C H 0.759157 0.891103 0.862338 0.038 Uiso 1 1 calc R U . . .
C241 C 0.92563(19) 0.80151(17) 0.99992(18) 0.0276(8) Uani 1 1 d . . . . .
H24D H 0.959916 0.824093 0.983274 0.041 Uiso 1 1 calc R U . . .
H24E H 0.941594 0.757187 1.011369 0.041 Uiso 1 1 calc R U . . .
H24F H 0.924495 0.822372 1.043890 0.041 Uiso 1 1 calc R U . . .
C250 C 0.61489(19) 0.81549(16) 0.83021(19) 0.0269(8) Uani 1 1 d . . . . .
H25A H 0.578426 0.781744 0.822821 0.040 Uiso 1 1 calc R U . . .
H25B H 0.597923 0.854689 0.845739 0.040 Uiso 1 1 calc R U . . .
H25C H 0.661610 0.802271 0.868067 0.040 Uiso 1 1 calc R U . . .
C251 C 0.53745(19) 0.85334(18) 0.6724(2) 0.0339(9) Uani 1 1 d . . . . .
H25D H 0.543863 0.866114 0.627511 0.051 Uiso 1 1 calc R U . . .
H25E H 0.517167 0.889095 0.690575 0.051 Uiso 1 1 calc R U . . .
H25F H 0.503798 0.817003 0.661996 0.051 Uiso 1 1 calc R U . . .
C260 C 0.7047(2) 0.89688(16) 0.61121(19) 0.0292(9) Uani 1 1 d . . . . .
H26A H 0.671439 0.911050 0.634450 0.044 Uiso 1 1 calc R U . . .
H26B H 0.697222 0.923126 0.567882 0.044 Uiso 1 1 calc R U . . .
H26C H 0.755519 0.901196 0.646001 0.044 Uiso 1 1 calc R U . . .
C261 C 0.59188(18) 0.80932(17) 0.50930(19) 0.0272(8) Uani 1 1 d . . . . .
H26D H 0.575820 0.764898 0.499114 0.041 Uiso 1 1 calc R U . . .
H26E H 0.593069 0.829021 0.464764 0.041 Uiso 1 1 calc R U . . .
H26F H 0.557619 0.832717 0.525276 0.041 Uiso 1 1 calc R U . . .
C270 C 0.81390(18) 0.66554(17) 0.56803(19) 0.0274(8) Uani 1 1 d . . . . .
H27A H 0.815893 0.711718 0.561439 0.041 Uiso 1 1 calc R U . . .
H27B H 0.819928 0.643468 0.526941 0.041 Uiso 1 1 calc R U . . .
H27C H 0.853329 0.652857 0.613953 0.041 Uiso 1 1 calc R U . . .
C271 C 0.65209(19) 0.65549(18) 0.47798(19) 0.0315(9) Uani 1 1 d . . . . .
H27D H 0.603800 0.646186 0.478907 0.047 Uiso 1 1 calc R U . . .
H27E H 0.661473 0.626676 0.443468 0.047 Uiso 1 1 calc R U . . .
H27F H 0.653248 0.699723 0.462463 0.047 Uiso 1 1 calc R U . . .
C280 C 0.6277(2) 0.53852(16) 0.7691(2) 0.0304(9) Uani 1 1 d . . . . .
H28A H 0.671718 0.542485 0.814000 0.046 Uiso 1 1 calc R U . . .
H28B H 0.610309 0.494334 0.763538 0.046 Uiso 1 1 calc R U . . .
H28C H 0.589390 0.566795 0.771999 0.046 Uiso 1 1 calc R U . . .
C281 C 0.56750(19) 0.54861(17) 0.60334(19) 0.0303(9) Uani 1 1 d . . . . .
H28D H 0.528482 0.577784 0.602689 0.045 Uiso 1 1 calc R U . . .
H28E H 0.550578 0.504494 0.601599 0.045 Uiso 1 1 calc R U . . .
H28F H 0.580134 0.556951 0.560737 0.045 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 C10 2.057(3) . ?
Fe1 C11 2.091(3) . ?
Fe1 C12 2.081(3) . ?
Fe1 C13 2.069(3) . ?
Fe1 C14 2.088(3) . ?
Fe1 C15 2.084(3) . ?
Fe1 C16 2.073(3) . ?
Fe1 C17 2.086(3) . ?
Fe1 C18 2.104(3) . ?
Fe1 C19 2.052(3) . ?
Fe2 C20 2.060(3) . ?
Fe2 C21 2.095(3) . ?
Fe2 C22 2.093(3) . ?
Fe2 C23 2.108(3) . ?
Fe2 C24 2.089(3) . ?
Fe2 C25 2.093(3) . ?
Fe2 C26 2.113(3) . ?
Fe2 C27 2.086(3) . ?
Fe2 C28 2.087(3) . ?
Fe2 C29 2.063(3) . ?
Si1 H1 1.0000 . ?
Si1 C23 1.865(3) . ?
Si1 C240 1.866(3) . ?
Si1 C241 1.871(3) . ?
Si2 H2 1.0000 . ?
Si2 C1 1.856(3) . ?
Si2 C2 1.861(3) . ?
Si2 C24 1.864(3) . ?
Si12 H12 1.0000 . ?
Si12 C11 1.863(3) . ?
Si12 C120 1.857(4) . ?
Si12 C121 1.859(4) . ?
Si13 H13 1.0000 . ?
Si13 C12 1.866(3) . ?
Si13 C130 1.854(3) . ?
Si13 C131 1.865(3) . ?
Si14 H14 1.0000 . ?
Si14 C13 1.869(3) . ?
Si14 C140 1.867(3) . ?
Si14 C141 1.862(4) . ?
Si15 H15 1.0000 . ?
Si15 C14 1.867(3) . ?
Si15 C150 1.863(4) . ?
Si15 C151 1.865(4) . ?
Si16 H16 1.0000 . ?
Si16 C15 1.865(3) . ?
Si16 C160 1.866(4) . ?
Si16 C161 1.860(4) . ?
Si17 H17 1.0000 . ?
Si17 C16 1.871(3) . ?
Si17 C170 1.862(3) . ?
Si17 C171 1.865(4) . ?
Si18 H18 1.0000 . ?
Si18 C17 1.868(3) . ?
Si18 C180 1.858(3) . ?
Si18 C181 1.862(3) . ?
Si19 H19 1.0000 . ?
Si19 C18 1.852(3) . ?
Si19 C190 1.859(4) . ?
Si19 C191 1.865(4) . ?
Si22 H22 1.0000 . ?
Si22 C21 1.873(3) . ?
Si22 C220 1.864(4) . ?
Si22 C221 1.863(3) . ?
Si23 H23 1.0000 . ?
Si23 C22 1.878(3) . ?
Si23 C230 1.861(3) . ?
Si23 C231 1.863(3) . ?
Si24 H24 1.0000 . ?
Si24 C25 1.861(3) . ?
Si24 C250 1.857(3) . ?
Si24 C251 1.858(3) . ?
Si25 H25 1.0000 . ?
Si25 C26 1.869(3) . ?
Si25 C260 1.863(3) . ?
Si25 C261 1.871(3) . ?
Si26 H26 1.0000 . ?
Si26 C27 1.880(3) . ?
Si26 C270 1.860(3) . ?
Si26 C271 1.864(3) . ?
Si27 H27 1.0000 . ?
Si27 C28 1.878(3) . ?
Si27 C280 1.857(4) . ?
Si27 C281 1.864(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.425(4) . ?
C10 C14 1.423(4) . ?
C11 C12 1.441(4) . ?
C12 C13 1.453(4) . ?
C13 C14 1.450(4) . ?
C15 C16 1.453(4) . ?
C15 C19 1.423(4) . ?
C16 C17 1.449(4) . ?
C17 C18 1.453(4) . ?
C18 C19 1.429(4) . ?
C19 H19A 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.432(4) . ?
C20 C24 1.429(4) . ?
C21 C22 1.447(4) . ?
C22 C23 1.453(4) . ?
C23 C24 1.451(4) . ?
C25 C26 1.452(4) . ?
C25 C29 1.434(4) . ?
C26 C27 1.447(4) . ?
C27 C28 1.453(4) . ?
C28 C29 1.431(4) . ?
C29 H29 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C190 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C191 H19G 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 H25D 0.9800 . ?
C251 H25E 0.9800 . ?
C251 H25F 0.9800 . ?
C260 H26A 0.9800 . ?
C260 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 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
C10 Fe1 C11 40.18(12) . . ?
C10 Fe1 C12 67.64(13) . . ?
C10 Fe1 C13 67.86(13) . . ?
C10 Fe1 C14 40.15(12) . . ?
C10 Fe1 C15 123.40(13) . . ?
C10 Fe1 C16 107.29(13) . . ?
C10 Fe1 C17 122.41(13) . . ?
C10 Fe1 C18 158.22(12) . . ?
C11 Fe1 C18 123.88(13) . . ?
C12 Fe1 C11 40.41(12) . . ?
C12 Fe1 C14 68.53(12) . . ?
C12 Fe1 C15 154.64(13) . . ?
C12 Fe1 C17 127.96(13) . . ?
C12 Fe1 C18 110.12(12) . . ?
C13 Fe1 C11 68.44(12) . . ?
C13 Fe1 C12 40.98(12) . . ?
C13 Fe1 C14 40.82(12) . . ?
C13 Fe1 C15 117.84(12) . . ?
C13 Fe1 C16 152.91(13) . . ?
C13 Fe1 C17 164.05(12) . . ?
C13 Fe1 C18 125.73(13) . . ?
C14 Fe1 C11 68.17(12) . . ?
C14 Fe1 C18 161.13(13) . . ?
C15 Fe1 C11 161.35(13) . . ?
C15 Fe1 C14 104.37(13) . . ?
C15 Fe1 C17 68.49(12) . . ?
C15 Fe1 C18 68.39(12) . . ?
C16 Fe1 C11 126.11(13) . . ?
C16 Fe1 C12 164.06(12) . . ?
C16 Fe1 C14 118.10(12) . . ?
C16 Fe1 C15 40.91(12) . . ?
C16 Fe1 C17 40.79(12) . . ?
C16 Fe1 C18 68.59(12) . . ?
C17 Fe1 C11 110.58(12) . . ?
C17 Fe1 C14 154.81(13) . . ?
C17 Fe1 C18 40.58(12) . . ?
C19 Fe1 C10 159.92(13) . . ?
C19 Fe1 C11 158.02(13) . . ?
C19 Fe1 C12 122.11(13) . . ?
C19 Fe1 C13 107.01(13) . . ?
C19 Fe1 C14 123.35(12) . . ?
C19 Fe1 C15 40.24(12) . . ?
C19 Fe1 C16 67.90(13) . . ?
C19 Fe1 C17 67.58(12) . . ?
C19 Fe1 C18 40.19(12) . . ?
C20 Fe2 C21 40.30(12) . . ?
C20 Fe2 C22 67.55(13) . . ?
C20 Fe2 C23 67.53(12) . . ?
C20 Fe2 C24 40.30(12) . . ?
C20 Fe2 C25 152.25(12) . . ?
C20 Fe2 C26 119.03(13) . . ?
C20 Fe2 C27 108.44(12) . . ?
C20 Fe2 C28 128.10(12) . . ?
C20 Fe2 C29 166.05(12) . . ?
C21 Fe2 C23 68.05(12) . . ?
C21 Fe2 C26 150.50(13) . . ?
C22 Fe2 C21 40.42(12) . . ?
C22 Fe2 C23 40.46(11) . . ?
C22 Fe2 C26 168.61(12) . . ?
C23 Fe2 C26 131.08(12) . . ?
C24 Fe2 C21 68.26(12) . . ?
C24 Fe2 C22 68.13(12) . . ?
C24 Fe2 C23 40.46(12) . . ?
C24 Fe2 C25 119.38(13) . . ?
C24 Fe2 C26 110.19(12) . . ?
C25 Fe2 C21 166.79(13) . . ?
C25 Fe2 C22 129.71(13) . . ?
C25 Fe2 C23 109.98(12) . . ?
C25 Fe2 C26 40.38(12) . . ?
C27 Fe2 C21 116.46(12) . . ?
C27 Fe2 C22 149.43(12) . . ?
C27 Fe2 C23 168.47(13) . . ?
C27 Fe2 C24 129.61(13) . . ?
C27 Fe2 C25 68.18(12) . . ?
C27 Fe2 C26 40.30(11) . . ?
C27 Fe2 C28 40.75(12) . . ?
C28 Fe2 C21 106.41(12) . . ?
C28 Fe2 C22 116.21(12) . . ?
C28 Fe2 C23 150.24(13) . . ?
C28 Fe2 C24 166.85(13) . . ?
C28 Fe2 C25 68.43(12) . . ?
C28 Fe2 C26 68.11(12) . . ?
C29 Fe2 C21 128.08(12) . . ?
C29 Fe2 C22 108.44(13) . . ?
C29 Fe2 C23 118.80(13) . . ?
C29 Fe2 C24 152.24(12) . . ?
C29 Fe2 C25 40.36(12) . . ?
C29 Fe2 C26 67.44(12) . . ?
C29 Fe2 C27 67.74(13) . . ?
C29 Fe2 C28 40.34(12) . . ?
C23 Si1 H1 107.6 . . ?
C23 Si1 C240 118.20(15) . . ?
C23 Si1 C241 108.18(15) . . ?
C240 Si1 H1 107.6 . . ?
C240 Si1 C241 107.28(16) . . ?
C241 Si1 H1 107.6 . . ?
C1 Si2 H2 109.3 . . ?
C1 Si2 C2 107.51(16) . . ?
C1 Si2 C24 111.31(15) . . ?
C2 Si2 H2 109.3 . . ?
C2 Si2 C24 109.96(15) . . ?
C24 Si2 H2 109.3 . . ?
C11 Si12 H12 109.8 . . ?
C120 Si12 H12 109.8 . . ?
C120 Si12 C11 113.81(16) . . ?
C120 Si12 C121 108.70(17) . . ?
C121 Si12 H12 109.8 . . ?
C121 Si12 C11 104.80(16) . . ?
C12 Si13 H13 107.8 . . ?
C130 Si13 H13 107.8 . . ?
C130 Si13 C12 116.71(16) . . ?
C130 Si13 C131 108.01(16) . . ?
C131 Si13 H13 107.8 . . ?
C131 Si13 C12 108.54(15) . . ?
C13 Si14 H14 106.3 . . ?
C140 Si14 H14 106.3 . . ?
C140 Si14 C13 117.64(15) . . ?
C141 Si14 H14 106.3 . . ?
C141 Si14 C13 108.78(15) . . ?
C141 Si14 C140 110.94(17) . . ?
C14 Si15 H15 110.1 . . ?
C150 Si15 H15 110.1 . . ?
C150 Si15 C14 109.94(16) . . ?
C150 Si15 C151 108.66(19) . . ?
C151 Si15 H15 110.1 . . ?
C151 Si15 C14 107.97(17) . . ?
C15 Si16 H16 110.2 . . ?
C15 Si16 C160 108.96(15) . . ?
C160 Si16 H16 110.2 . . ?
C161 Si16 H16 110.2 . . ?
C161 Si16 C15 107.83(16) . . ?
C161 Si16 C160 109.50(18) . . ?
C16 Si17 H17 106.6 . . ?
C170 Si17 H17 106.6 . . ?
C170 Si17 C16 117.48(15) . . ?
C170 Si17 C171 110.20(17) . . ?
C171 Si17 H17 106.6 . . ?
C171 Si17 C16 108.74(16) . . ?
C17 Si18 H18 107.9 . . ?
C180 Si18 H18 107.9 . . ?
C180 Si18 C17 115.96(16) . . ?
C180 Si18 C181 108.27(17) . . ?
C181 Si18 H18 107.9 . . ?
C181 Si18 C17 108.61(15) . . ?
C18 Si19 H19 110.2 . . ?
C18 Si19 C190 112.77(16) . . ?
C18 Si19 C191 104.79(16) . . ?
C190 Si19 H19 110.2 . . ?
C190 Si19 C191 108.68(17) . . ?
C191 Si19 H19 110.2 . . ?
C21 Si22 H22 110.0 . . ?
C220 Si22 H22 110.0 . . ?
C220 Si22 C21 110.60(16) . . ?
C221 Si22 H22 110.0 . . ?
C221 Si22 C21 107.53(15) . . ?
C221 Si22 C220 108.70(17) . . ?
C22 Si23 H23 106.7 . . ?
C230 Si23 H23 106.7 . . ?
C230 Si23 C22 116.97(15) . . ?
C230 Si23 C231 108.43(17) . . ?
C231 Si23 H23 106.7 . . ?
C231 Si23 C22 110.76(15) . . ?
C25 Si24 H24 109.5 . . ?
C250 Si24 H24 109.5 . . ?
C250 Si24 C25 111.14(15) . . ?
C250 Si24 C251 108.04(17) . . ?
C251 Si24 H24 109.5 . . ?
C251 Si24 C25 109.05(16) . . ?
C26 Si25 H25 107.6 . . ?
C26 Si25 C261 108.01(15) . . ?
C260 Si25 H25 107.6 . . ?
C260 Si25 C26 118.81(15) . . ?
C260 Si25 C261 106.64(16) . . ?
C261 Si25 H25 107.6 . . ?
C27 Si26 H26 106.6 . . ?
C270 Si26 H26 106.6 . . ?
C270 Si26 C27 117.10(15) . . ?
C270 Si26 C271 108.01(17) . . ?
C271 Si26 H26 106.6 . . ?
C271 Si26 C27 111.29(15) . . ?
C28 Si27 H27 110.1 . . ?
C280 Si27 H27 110.1 . . ?
C280 Si27 C28 110.72(15) . . ?
C280 Si27 C281 109.17(17) . . ?
C281 Si27 H27 110.1 . . ?
C281 Si27 C28 106.70(15) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Fe1 C10 H10 124.6 . . ?
C11 C10 Fe1 71.19(18) . . ?
C11 C10 H10 124.7 . . ?
C14 C10 Fe1 71.10(18) . . ?
C14 C10 H10 124.7 . . ?
C14 C10 C11 110.6(3) . . ?
Si12 C11 Fe1 144.91(18) . . ?
C10 C11 Fe1 68.64(18) . . ?
C10 C11 Si12 120.1(2) . . ?
C10 C11 C12 107.0(3) . . ?
C12 C11 Fe1 69.41(17) . . ?
C12 C11 Si12 128.7(2) . . ?
Si13 C12 Fe1 136.18(17) . . ?
C11 C12 Fe1 70.18(18) . . ?
C11 C12 Si13 126.8(2) . . ?
C11 C12 C13 107.9(3) . . ?
C13 C12 Fe1 69.09(17) . . ?
C13 C12 Si13 124.0(2) . . ?
Si14 C13 Fe1 133.67(17) . . ?
C12 C13 Fe1 69.94(17) . . ?
C12 C13 Si14 128.9(2) . . ?
C14 C13 Fe1 70.30(18) . . ?
C14 C13 Si14 122.3(2) . . ?
C14 C13 C12 107.9(3) . . ?
Si15 C14 Fe1 136.19(17) . . ?
C10 C14 Fe1 68.75(18) . . ?
C10 C14 Si15 122.4(2) . . ?
C10 C14 C13 106.6(3) . . ?
C13 C14 Fe1 68.88(17) . . ?
C13 C14 Si15 130.0(2) . . ?
Si16 C15 Fe1 136.31(18) . . ?
C16 C15 Fe1 69.14(18) . . ?
C16 C15 Si16 130.4(2) . . ?
C19 C15 Fe1 68.67(18) . . ?
C19 C15 Si16 122.0(2) . . ?
C19 C15 C16 106.4(3) . . ?
Si17 C16 Fe1 133.04(17) . . ?
C15 C16 Fe1 69.95(18) . . ?
C15 C16 Si17 122.5(2) . . ?
C17 C16 Fe1 70.08(17) . . ?
C17 C16 Si17 128.9(2) . . ?
C17 C16 C15 107.9(3) . . ?
Si18 C17 Fe1 135.19(17) . . ?
C16 C17 Fe1 69.13(17) . . ?
C16 C17 Si18 124.4(2) . . ?
C16 C17 C18 108.4(3) . . ?
C18 C17 Fe1 70.39(18) . . ?
C18 C17 Si18 126.2(2) . . ?
Si19 C18 Fe1 145.28(18) . . ?
C17 C18 Fe1 69.04(17) . . ?
C17 C18 Si19 129.7(2) . . ?
C19 C18 Fe1 67.94(17) . . ?
C19 C18 Si19 120.0(2) . . ?
C19 C18 C17 106.0(3) . . ?
Fe1 C19 H19A 124.2 . . ?
C15 C19 Fe1 71.09(18) . . ?
C15 C19 C18 111.3(3) . . ?
C15 C19 H19A 124.4 . . ?
C18 C19 Fe1 71.87(18) . . ?
C18 C19 H19A 124.4 . . ?
Fe2 C20 H20 124.6 . . ?
C21 C20 Fe2 71.17(18) . . ?
C21 C20 H20 124.9 . . ?
C24 C20 Fe2 70.92(18) . . ?
C24 C20 H20 124.9 . . ?
C24 C20 C21 110.3(3) . . ?
Si22 C21 Fe2 136.86(17) . . ?
C20 C21 Fe2 68.53(17) . . ?
C20 C21 Si22 124.4(2) . . ?
C20 C21 C22 106.7(3) . . ?
C22 C21 Fe2 69.70(17) . . ?
C22 C21 Si22 127.6(2) . . ?
Si23 C22 Fe2 130.08(16) . . ?
C21 C22 Fe2 69.88(17) . . ?
C21 C22 Si23 122.7(2) . . ?
C21 C22 C23 108.4(3) . . ?
C23 C22 Fe2 70.33(17) . . ?
C23 C22 Si23 128.6(2) . . ?
Si1 C23 Fe2 142.29(17) . . ?
C22 C23 Fe2 69.21(17) . . ?
C22 C23 Si1 122.1(2) . . ?
C24 C23 Fe2 69.05(17) . . ?
C24 C23 Si1 127.4(2) . . ?
C24 C23 C22 107.5(3) . . ?
Si2 C24 Fe2 130.25(17) . . ?
C20 C24 Fe2 68.78(17) . . ?
C20 C24 Si2 124.6(2) . . ?
C20 C24 C23 107.1(3) . . ?
C23 C24 Fe2 70.49(17) . . ?
C23 C24 Si2 128.0(2) . . ?
Si24 C25 Fe2 133.39(17) . . ?
C26 C25 Fe2 70.55(17) . . ?
C26 C25 Si24 128.4(2) . . ?
C29 C25 Fe2 68.68(17) . . ?
C29 C25 Si24 123.9(2) . . ?
C29 C25 C26 106.9(3) . . ?
Si25 C26 Fe2 143.01(17) . . ?
C25 C26 Fe2 69.07(17) . . ?
C25 C26 Si25 127.8(2) . . ?
C27 C26 Fe2 68.83(17) . . ?
C27 C26 Si25 121.3(2) . . ?
C27 C26 C25 107.8(3) . . ?
Si26 C27 Fe2 130.91(16) . . ?
C26 C27 Fe2 70.87(17) . . ?
C26 C27 Si26 129.4(2) . . ?
C26 C27 C28 108.4(3) . . ?
C28 C27 Fe2 69.67(17) . . ?
C28 C27 Si26 121.8(2) . . ?
Si27 C28 Fe2 137.71(17) . . ?
C27 C28 Fe2 69.58(17) . . ?
C27 C28 Si27 128.5(2) . . ?
C29 C28 Fe2 68.92(17) . . ?
C29 C28 Si27 123.3(2) . . ?
C29 C28 C27 106.6(3) . . ?
Fe2 C29 H29 125.0 . . ?
C25 C29 Fe2 70.96(18) . . ?
C25 C29 H29 124.9 . . ?
C28 C29 Fe2 70.74(18) . . ?
C28 C29 C25 110.2(3) . . ?
C28 C29 H29 124.9 . . ?
Si12 C120 H12A 109.5 . . ?
Si12 C120 H12B 109.5 . . ?
Si12 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
Si12 C121 H12D 109.5 . . ?
Si12 C121 H12E 109.5 . . ?
Si12 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
Si13 C130 H13A 109.5 . . ?
Si13 C130 H13B 109.5 . . ?
Si13 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
Si13 C131 H13D 109.5 . . ?
Si13 C131 H13E 109.5 . . ?
Si13 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
Si14 C140 H14A 109.5 . . ?
Si14 C140 H14B 109.5 . . ?
Si14 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
Si14 C141 H14D 109.5 . . ?
Si14 C141 H14E 109.5 . . ?
Si14 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
Si15 C150 H15A 109.5 . . ?
Si15 C150 H15B 109.5 . . ?
Si15 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
Si15 C151 H15D 109.5 . . ?
Si15 C151 H15E 109.5 . . ?
Si15 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
Si16 C160 H16A 109.5 . . ?
Si16 C160 H16B 109.5 . . ?
Si16 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
Si16 C161 H16D 109.5 . . ?
Si16 C161 H16E 109.5 . . ?
Si16 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
Si17 C170 H17A 109.5 . . ?
Si17 C170 H17B 109.5 . . ?
Si17 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
Si17 C171 H17D 109.5 . . ?
Si17 C171 H17E 109.5 . . ?
Si17 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
Si18 C180 H18A 109.5 . . ?
Si18 C180 H18B 109.5 . . ?
Si18 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
Si18 C181 H18D 109.5 . . ?
Si18 C181 H18E 109.5 . . ?
Si18 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
Si19 C190 H19B 109.5 . . ?
Si19 C190 H19C 109.5 . . ?
Si19 C190 H19D 109.5 . . ?
H19B C190 H19C 109.5 . . ?
H19B C190 H19D 109.5 . . ?
H19C C190 H19D 109.5 . . ?
Si19 C191 H19E 109.5 . . ?
Si19 C191 H19F 109.5 . . ?
Si19 C191 H19G 109.5 . . ?
H19E C191 H19F 109.5 . . ?
H19E C191 H19G 109.5 . . ?
H19F C191 H19G 109.5 . . ?
Si22 C220 H22A 109.5 . . ?
Si22 C220 H22B 109.5 . . ?
Si22 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
Si22 C221 H22D 109.5 . . ?
Si22 C221 H22E 109.5 . . ?
Si22 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
Si23 C230 H23A 109.5 . . ?
Si23 C230 H23B 109.5 . . ?
Si23 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
Si23 C231 H23D 109.5 . . ?
Si23 C231 H23E 109.5 . . ?
Si23 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
Si1 C240 H24A 109.5 . . ?
Si1 C240 H24B 109.5 . . ?
Si1 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
Si1 C241 H24D 109.5 . . ?
Si1 C241 H24E 109.5 . . ?
Si1 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
Si24 C250 H25A 109.5 . . ?
Si24 C250 H25B 109.5 . . ?
Si24 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
Si24 C251 H25D 109.5 . . ?
Si24 C251 H25E 109.5 . . ?
Si24 C251 H25F 109.5 . . ?
H25D C251 H25E 109.5 . . ?
H25D C251 H25F 109.5 . . ?
H25E C251 H25F 109.5 . . ?
Si25 C260 H26A 109.5 . . ?
Si25 C260 H26B 109.5 . . ?
Si25 C260 H26C 109.5 . . ?
H26A C260 H26B 109.5 . . ?
H26A C260 H26C 109.5 . . ?
H26B C260 H26C 109.5 . . ?
Si25 C261 H26D 109.5 . . ?
Si25 C261 H26E 109.5 . . ?
Si25 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
Si26 C270 H27A 109.5 . . ?
Si26 C270 H27B 109.5 . . ?
Si26 C270 H27C 109.5 . . ?
H27A C270 H27B 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
Si26 C271 H27D 109.5 . . ?
Si26 C271 H27E 109.5 . . ?
Si26 C271 H27F 109.5 . . ?
H27D C271 H27E 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
Si27 C280 H28A 109.5 . . ?
Si27 C280 H28B 109.5 . . ?
Si27 C280 H28C 109.5 . . ?
H28A C280 H28B 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
Si27 C281 H28D 109.5 . . ?
Si27 C281 H28E 109.5 . . ?
Si27 C281 H28F 109.5 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C10 C11 Si12 -142.1(2) . . . . ?
Fe1 C10 C11 C12 59.1(2) . . . . ?
Fe1 C10 C14 Si15 132.1(2) . . . . ?
Fe1 C10 C14 C13 -58.7(2) . . . . ?
Fe1 C11 C12 Si13 -133.5(3) . . . . ?
Fe1 C11 C12 C13 59.0(2) . . . . ?
Fe1 C12 C13 Si14 -130.5(3) . . . . ?
Fe1 C12 C13 C14 60.3(2) . . . . ?
Fe1 C13 C14 Si15 -133.3(3) . . . . ?
Fe1 C13 C14 C10 58.7(2) . . . . ?
Fe1 C15 C16 Si17 129.0(2) . . . . ?
Fe1 C15 C16 C17 -60.1(2) . . . . ?
Fe1 C15 C19 C18 60.9(2) . . . . ?
Fe1 C16 C17 Si18 131.2(2) . . . . ?
Fe1 C16 C17 C18 -59.7(2) . . . . ?
Fe1 C17 C18 Si19 145.7(3) . . . . ?
Fe1 C17 C18 C19 -58.1(2) . . . . ?
Fe1 C18 C19 C15 -60.4(2) . . . . ?
Fe2 C20 C21 Si22 132.9(2) . . . . ?
Fe2 C20 C21 C22 -59.5(2) . . . . ?
Fe2 C20 C24 Si2 -125.0(2) . . . . ?
Fe2 C20 C24 C23 60.4(2) . . . . ?
Fe2 C21 C22 Si23 125.4(2) . . . . ?
Fe2 C21 C22 C23 -60.0(2) . . . . ?
Fe2 C22 C23 Si1 139.5(2) . . . . ?
Fe2 C22 C23 C24 -58.6(2) . . . . ?
Fe2 C23 C24 Si2 126.4(3) . . . . ?
Fe2 C23 C24 C20 -59.3(2) . . . . ?
Fe2 C25 C26 Si25 -141.8(3) . . . . ?
Fe2 C25 C26 C27 58.1(2) . . . . ?
Fe2 C25 C29 C28 -60.1(2) . . . . ?
Fe2 C26 C27 Si26 -127.7(3) . . . . ?
Fe2 C26 C27 C28 59.8(2) . . . . ?
Fe2 C27 C28 Si27 -135.4(3) . . . . ?
Fe2 C27 C28 C29 59.3(2) . . . . ?
Fe2 C28 C29 C25 60.2(2) . . . . ?
Si1 C23 C24 Fe2 -140.7(3) . . . . ?
Si1 C23 C24 Si2 -14.3(4) . . . . ?
Si1 C23 C24 C20 160.0(2) . . . . ?
Si12 C11 C12 Fe1 145.0(3) . . . . ?
Si12 C11 C12 Si13 11.5(4) . . . . ?
Si12 C11 C12 C13 -156.0(2) . . . . ?
Si13 C12 C13 Fe1 132.4(2) . . . . ?
Si13 C12 C13 Si14 1.8(4) . . . . ?
Si13 C12 C13 C14 -167.3(2) . . . . ?
Si14 C13 C14 Fe1 129.9(2) . . . . ?
Si14 C13 C14 Si15 -3.4(4) . . . . ?
Si14 C13 C14 C10 -171.5(2) . . . . ?
Si16 C15 C16 Fe1 -133.8(3) . . . . ?
Si16 C15 C16 Si17 -4.8(4) . . . . ?
Si16 C15 C16 C17 166.2(2) . . . . ?
Si16 C15 C19 Fe1 132.2(2) . . . . ?
Si16 C15 C19 C18 -166.9(2) . . . . ?
Si17 C16 C17 Fe1 -129.8(3) . . . . ?
Si17 C16 C17 Si18 1.4(4) . . . . ?
Si17 C16 C17 C18 170.5(2) . . . . ?
Si18 C17 C18 Fe1 -132.3(2) . . . . ?
Si18 C17 C18 Si19 13.4(4) . . . . ?
Si18 C17 C18 C19 169.6(2) . . . . ?
Si19 C18 C19 Fe1 -142.2(2) . . . . ?
Si19 C18 C19 C15 157.4(2) . . . . ?
Si22 C21 C22 Fe2 -134.2(3) . . . . ?
Si22 C21 C22 Si23 -8.8(4) . . . . ?
Si22 C21 C22 C23 165.8(2) . . . . ?
Si23 C22 C23 Fe2 -126.1(3) . . . . ?
Si23 C22 C23 Si1 13.4(4) . . . . ?
Si23 C22 C23 C24 175.3(2) . . . . ?
Si24 C25 C26 Fe2 130.5(3) . . . . ?
Si24 C25 C26 Si25 -11.2(4) . . . . ?
Si24 C25 C26 C27 -171.4(2) . . . . ?
Si24 C25 C29 Fe2 -128.8(2) . . . . ?
Si24 C25 C29 C28 171.2(2) . . . . ?
Si25 C26 C27 Fe2 140.1(2) . . . . ?
Si25 C26 C27 Si26 12.3(4) . . . . ?
Si25 C26 C27 C28 -160.1(2) . . . . ?
Si26 C27 C28 Fe2 126.3(2) . . . . ?
Si26 C27 C28 Si27 -9.1(4) . . . . ?
Si26 C27 C28 C29 -174.4(2) . . . . ?
Si27 C28 C29 Fe2 134.0(2) . . . . ?
Si27 C28 C29 C25 -165.8(2) . . . . ?
C1 Si2 C24 Fe2 -72.2(2) . . . . ?
C1 Si2 C24 C20 18.3(3) . . . . ?
C1 Si2 C24 C23 -168.3(3) . . . . ?
C2 Si2 C24 Fe2 168.8(2) . . . . ?
C2 Si2 C24 C20 -100.8(3) . . . . ?
C2 Si2 C24 C23 72.6(3) . . . . ?
C10 C11 C12 Fe1 -58.6(2) . . . . ?
C10 C11 C12 Si13 167.9(2) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C10 C14 Fe1 60.5(2) . . . . ?
C11 C10 C14 Si15 -167.4(2) . . . . ?
C11 C10 C14 C13 1.7(4) . . . . ?
C11 C12 C13 Fe1 -59.7(2) . . . . ?
C11 C12 C13 Si14 169.8(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 Fe1 -60.1(2) . . . . ?
C12 C13 C14 Si15 166.6(2) . . . . ?
C12 C13 C14 C10 -1.4(3) . . . . ?
C14 C10 C11 Fe1 -60.4(2) . . . . ?
C14 C10 C11 Si12 157.5(2) . . . . ?
C14 C10 C11 C12 -1.3(4) . . . . ?
C15 C16 C17 Fe1 60.0(2) . . . . ?
C15 C16 C17 Si18 -168.8(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C15 C19 Fe1 -59.1(2) . . . . ?
C16 C15 C19 C18 1.8(4) . . . . ?
C16 C17 C18 Fe1 58.9(2) . . . . ?
C16 C17 C18 Si19 -155.4(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 Fe1 58.8(2) . . . . ?
C17 C18 C19 C15 -1.6(4) . . . . ?
C19 C15 C16 Fe1 58.8(2) . . . . ?
C19 C15 C16 Si17 -172.3(2) . . . . ?
C19 C15 C16 C17 -1.3(4) . . . . ?
C20 C21 C22 Fe2 58.8(2) . . . . ?
C20 C21 C22 Si23 -175.8(2) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C24 Fe2 -60.5(2) . . . . ?
C21 C20 C24 Si2 174.4(2) . . . . ?
C21 C20 C24 C23 -0.2(4) . . . . ?
C21 C22 C23 Fe2 59.7(2) . . . . ?
C21 C22 C23 Si1 -160.7(2) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 Fe2 58.7(2) . . . . ?
C22 C23 C24 Si2 -174.9(2) . . . . ?
C22 C23 C24 C20 -0.6(3) . . . . ?
C24 C20 C21 Fe2 60.4(2) . . . . ?
C24 C20 C21 Si22 -166.7(2) . . . . ?
C24 C20 C21 C22 0.9(4) . . . . ?
C25 C26 C27 Fe2 -58.2(2) . . . . ?
C25 C26 C27 Si26 174.1(2) . . . . ?
C25 C26 C27 C28 1.6(3) . . . . ?
C26 C25 C29 Fe2 60.5(2) . . . . ?
C26 C25 C29 C28 0.5(3) . . . . ?
C26 C27 C28 Fe2 -60.5(2) . . . . ?
C26 C27 C28 Si27 164.0(2) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 Fe2 -59.7(2) . . . . ?
C27 C28 C29 C25 0.5(3) . . . . ?
C29 C25 C26 Fe2 -59.3(2) . . . . ?
C29 C25 C26 Si25 158.9(2) . . . . ?
C29 C25 C26 C27 -1.3(3) . . . . ?
C120 Si12 C11 Fe1 -48.4(4) . . . . ?
C120 Si12 C11 C10 47.0(3) . . . . ?
C120 Si12 C11 C12 -159.2(3) . . . . ?
C121 Si12 C11 Fe1 -167.0(3) . . . . ?
C121 Si12 C11 C10 -71.6(3) . . . . ?
C121 Si12 C11 C12 82.2(3) . . . . ?
C130 Si13 C12 Fe1 -46.1(3) . . . . ?
C130 Si13 C12 C11 53.6(3) . . . . ?
C130 Si13 C12 C13 -140.8(3) . . . . ?
C131 Si13 C12 Fe1 -168.3(2) . . . . ?
C131 Si13 C12 C11 -68.7(3) . . . . ?
C131 Si13 C12 C13 97.0(3) . . . . ?
C140 Si14 C13 Fe1 -34.0(3) . . . . ?
C140 Si14 C13 C12 65.2(3) . . . . ?
C140 Si14 C13 C14 -127.0(3) . . . . ?
C141 Si14 C13 Fe1 -161.2(2) . . . . ?
C141 Si14 C13 C12 -62.0(3) . . . . ?
C141 Si14 C13 C14 105.8(3) . . . . ?
C150 Si15 C14 Fe1 72.7(3) . . . . ?
C150 Si15 C14 C10 -19.6(3) . . . . ?
C150 Si15 C14 C13 173.9(3) . . . . ?
C151 Si15 C14 Fe1 -168.9(3) . . . . ?
C151 Si15 C14 C10 98.8(3) . . . . ?
C151 Si15 C14 C13 -67.7(3) . . . . ?
C160 Si16 C15 Fe1 72.5(3) . . . . ?
C160 Si16 C15 C16 174.9(3) . . . . ?
C160 Si16 C15 C19 -19.4(3) . . . . ?
C161 Si16 C15 Fe1 -168.7(2) . . . . ?
C161 Si16 C15 C16 -66.4(3) . . . . ?
C161 Si16 C15 C19 99.4(3) . . . . ?
C170 Si17 C16 Fe1 -34.4(3) . . . . ?
C170 Si17 C16 C15 -126.7(3) . . . . ?
C170 Si17 C16 C17 64.4(3) . . . . ?
C171 Si17 C16 Fe1 -160.4(2) . . . . ?
C171 Si17 C16 C15 107.4(3) . . . . ?
C171 Si17 C16 C17 -61.6(3) . . . . ?
C180 Si18 C17 Fe1 -48.8(3) . . . . ?
C180 Si18 C17 C16 -143.2(3) . . . . ?
C180 Si18 C17 C18 49.7(3) . . . . ?
C181 Si18 C17 Fe1 -170.9(2) . . . . ?
C181 Si18 C17 C16 94.7(3) . . . . ?
C181 Si18 C17 C18 -72.5(3) . . . . ?
C190 Si19 C18 Fe1 -49.7(4) . . . . ?
C190 Si19 C18 C17 -162.2(3) . . . . ?
C190 Si19 C18 C19 44.4(3) . . . . ?
C191 Si19 C18 Fe1 -167.7(3) . . . . ?
C191 Si19 C18 C17 79.8(3) . . . . ?
C191 Si19 C18 C19 -73.6(3) . . . . ?
C220 Si22 C21 Fe2 77.6(3) . . . . ?
C220 Si22 C21 C20 -17.1(3) . . . . ?
C220 Si22 C21 C22 178.0(3) . . . . ?
C221 Si22 C21 Fe2 -163.9(2) . . . . ?
C221 Si22 C21 C20 101.4(3) . . . . ?
C221 Si22 C21 C22 -63.4(3) . . . . ?
C230 Si23 C22 Fe2 -39.2(3) . . . . ?
C230 Si23 C22 C21 -129.6(3) . . . . ?
C230 Si23 C22 C23 57.0(3) . . . . ?
C231 Si23 C22 Fe2 -164.1(2) . . . . ?
C231 Si23 C22 C21 105.5(3) . . . . ?
C231 Si23 C22 C23 -67.9(3) . . . . ?
C240 Si1 C23 Fe2 -62.0(3) . . . . ?
C240 Si1 C23 C22 -159.3(2) . . . . ?
C240 Si1 C23 C24 42.7(3) . . . . ?
C241 Si1 C23 Fe2 175.9(3) . . . . ?
C241 Si1 C23 C22 78.6(3) . . . . ?
C241 Si1 C23 C24 -79.4(3) . . . . ?
C250 Si24 C25 Fe2 -69.3(3) . . . . ?
C250 Si24 C25 C26 -168.9(3) . . . . ?
C250 Si24 C25 C29 22.5(3) . . . . ?
C251 Si24 C25 Fe2 171.7(2) . . . . ?
C251 Si24 C25 C26 72.2(3) . . . . ?
C251 Si24 C25 C29 -96.5(3) . . . . ?
C260 Si25 C26 Fe2 -64.4(3) . . . . ?
C260 Si25 C26 C25 41.8(3) . . . . ?
C260 Si25 C26 C27 -160.5(2) . . . . ?
C261 Si25 C26 Fe2 174.1(3) . . . . ?
C261 Si25 C26 C25 -79.7(3) . . . . ?
C261 Si25 C26 C27 78.1(3) . . . . ?
C270 Si26 C27 Fe2 -39.4(3) . . . . ?
C270 Si26 C27 C26 59.2(3) . . . . ?
C270 Si26 C27 C28 -129.2(3) . . . . ?
C271 Si26 C27 Fe2 -164.3(2) . . . . ?
C271 Si26 C27 C26 -65.7(3) . . . . ?
C271 Si26 C27 C28 105.9(3) . . . . ?
C280 Si27 C28 Fe2 73.9(3) . . . . ?
C280 Si27 C28 C27 176.0(3) . . . . ?
C280 Si27 C28 C29 -20.8(3) . . . . ?
C281 Si27 C28 Fe2 -167.5(2) . . . . ?
C281 Si27 C28 C27 -65.3(3) . . . . ?
C281 Si27 C28 C29 97.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_multiabs
_database_code_depnum_ccdc_archive 'CCDC 2248059'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
susanne.rupf@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        3b
_chemical_formula_moiety         'C24 H52 Fe Si7'
_chemical_formula_sum            'C24 H52 Fe Si7'
_chemical_formula_weight         593.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1775(6)
_cell_length_b                   12.2628(6)
_cell_length_c                   13.4623(7)
_cell_angle_alpha                79.414(2)
_cell_angle_beta                 68.618(2)
_cell_angle_gamma                80.572(2)
_cell_volume                     1679.52(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    159.0
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.19
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9427.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            136233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      159.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7361
_reflns_number_total             8332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+1.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si2(H2), Si3(H3), Si4(H4), Si5(H5), Si6(H6), Si7(H7), Si8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C51(H51B,
 H51A,H51C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76626(2) 0.27010(2) 0.73231(2) 0.01407(6) Uani 1 1 d . . . . .
Si2 Si 0.87508(5) 0.17063(4) 0.95934(4) 0.02236(11) Uani 1 1 d . . . . .
H2 H 0.955161 0.134442 0.908621 0.027 Uiso 1 1 calc R U . . .
Si3 Si 0.97522(5) 0.43473(5) 0.76184(4) 0.02433(11) Uani 1 1 d . . . . .
H3 H 0.988173 0.474150 0.687318 0.029 Uiso 1 1 calc R U . . .
Si4 Si 0.67178(5) 0.56488(4) 0.71012(4) 0.02190(11) Uani 1 1 d . . . . .
H4 H 0.592266 0.562339 0.693341 0.026 Uiso 1 1 calc R U . . .
Si5 Si 0.42939(5) 0.37483(4) 0.84772(4) 0.02141(11) Uani 1 1 d . . . . .
H5 H 0.423273 0.381764 0.774501 0.026 Uiso 1 1 calc R U . . .
Si6 Si 0.62416(5) 0.33242(4) 0.51996(4) 0.02399(11) Uani 1 1 d . . . . .
H6 H 0.599523 0.409391 0.540675 0.029 Uiso 1 1 calc R U . . .
Si7 Si 0.60374(5) 0.05878(4) 0.71353(4) 0.02267(11) Uani 1 1 d . . . . .
H7 H 0.521532 0.109876 0.728958 0.027 Uiso 1 1 calc R U . . .
Si8 Si 0.94836(5) -0.00740(4) 0.71987(4) 0.02607(12) Uani 1 1 d . . . . .
H8 H 0.906778 -0.024235 0.799728 0.031 Uiso 1 1 calc R U . . .
C1 C 0.65482(16) 0.25929(14) 0.89455(13) 0.0168(3) Uani 1 1 d . . . . .
H1 H 0.608655 0.198302 0.936370 0.020 Uiso 1 1 calc R U . . .
C2 C 0.78539(16) 0.26986(14) 0.88116(13) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.81841(16) 0.37331(14) 0.81047(13) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.70575(16) 0.42477(13) 0.78307(13) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.60305(16) 0.35259(13) 0.83671(13) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.73495(17) 0.25599(14) 0.59170(13) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.74001(17) 0.14747(14) 0.65636(13) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.86604(17) 0.12413(14) 0.66864(14) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.93425(17) 0.21959(15) 0.61423(14) 0.0208(3) Uani 1 1 d . . . . .
H9 H 1.018955 0.228312 0.609970 0.025 Uiso 1 1 calc R U . . .
C10 C 0.85581(17) 0.29845(14) 0.56807(13) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.879356 0.368586 0.527703 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7702(2) 0.06202(18) 1.04690(18) 0.0348(5) Uani 1 1 d . . . . .
H20A H 0.694655 0.097170 1.099730 0.052 Uiso 1 1 calc R U . . .
H20B H 0.819054 0.007393 1.084523 0.052 Uiso 1 1 calc R U . . .
H20C H 0.741728 0.024297 1.002535 0.052 Uiso 1 1 calc R U . . .
C21 C 0.9192(2) 0.24564(19) 1.04792(18) 0.0364(5) Uani 1 1 d . . . . .
H21A H 0.840467 0.273661 1.102919 0.055 Uiso 1 1 calc R U . . .
H21B H 0.966928 0.308378 1.004398 0.055 Uiso 1 1 calc R U . . .
H21C H 0.973448 0.194217 1.082897 0.055 Uiso 1 1 calc R U . . .
C30 C 1.1200(2) 0.3322(2) 0.7552(2) 0.0405(5) Uani 1 1 d . . . . .
H30A H 1.108025 0.288981 0.826377 0.061 Uiso 1 1 calc R U . . .
H30B H 1.196743 0.372086 0.732609 0.061 Uiso 1 1 calc R U . . .
H30C H 1.131217 0.281729 0.703130 0.061 Uiso 1 1 calc R U . . .
C31 C 0.9674(2) 0.5413(2) 0.8475(2) 0.0467(6) Uani 1 1 d . . . . .
H31A H 0.895477 0.598829 0.846883 0.070 Uiso 1 1 calc R U . . .
H31B H 1.048551 0.575719 0.819085 0.070 Uiso 1 1 calc R U . . .
H31C H 0.954011 0.505342 0.921475 0.070 Uiso 1 1 calc R U . . .
C40 C 0.7966(2) 0.61704(19) 0.58158(19) 0.0402(5) Uani 1 1 d . . . . .
H40A H 0.873577 0.627692 0.595753 0.060 Uiso 1 1 calc R U . . .
H40B H 0.762090 0.688297 0.550462 0.060 Uiso 1 1 calc R U . . .
H40C H 0.819597 0.562547 0.530950 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6312(3) 0.67148(18) 0.8035(2) 0.0471(6) Uani 1 1 d . . . . .
H41A H 0.566119 0.645765 0.872123 0.071 Uiso 1 1 calc R U . . .
H41B H 0.596871 0.742207 0.771345 0.071 Uiso 1 1 calc R U . . .
H41C H 0.709222 0.682414 0.815926 0.071 Uiso 1 1 calc R U . . .
C50 C 0.34520(19) 0.25383(18) 0.93535(17) 0.0301(4) Uani 1 1 d . . . . .
H50A H 0.382530 0.186026 0.901464 0.045 Uiso 1 1 calc R U . . .
H50B H 0.253034 0.267586 0.944947 0.045 Uiso 1 1 calc R U . . .
H50C H 0.355823 0.244331 1.005657 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3462(2) 0.50335(19) 0.91062(19) 0.0399(5) Uani 1 1 d . . . . .
H51B H 0.253435 0.508278 0.923619 0.060 Uiso 1 1 calc R U . . .
H51A H 0.381782 0.569271 0.862084 0.060 Uiso 1 1 calc R U . . .
H51C H 0.359807 0.499810 0.979106 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4747(3) 0.2725(2) 0.5414(2) 0.0513(7) Uani 1 1 d . . . . .
H60A H 0.425753 0.321512 0.500141 0.077 Uiso 1 1 calc R U . . .
H60B H 0.422263 0.265386 0.618153 0.077 Uiso 1 1 calc R U . . .
H60C H 0.496476 0.198736 0.517387 0.077 Uiso 1 1 calc R U . . .
C61 C 0.7211(3) 0.3446(3) 0.3747(2) 0.0691(10) Uani 1 1 d . . . . .
H61A H 0.740796 0.270646 0.351092 0.104 Uiso 1 1 calc R U . . .
H61B H 0.801878 0.375153 0.362123 0.104 Uiso 1 1 calc R U . . .
H61C H 0.672067 0.394280 0.333957 0.104 Uiso 1 1 calc R U . . .
C70 C 0.6027(2) -0.02800(16) 0.84313(16) 0.0303(4) Uani 1 1 d . . . . .
H70A H 0.683101 -0.078108 0.830964 0.045 Uiso 1 1 calc R U . . .
H70B H 0.528949 -0.072182 0.870879 0.045 Uiso 1 1 calc R U . . .
H70C H 0.595579 0.020722 0.895588 0.045 Uiso 1 1 calc R U . . .
C71 C 0.6040(3) -0.03242(19) 0.61624(18) 0.0386(5) Uani 1 1 d . . . . .
H71A H 0.604551 0.013643 0.548411 0.058 Uiso 1 1 calc R U . . .
H71B H 0.526499 -0.072035 0.646583 0.058 Uiso 1 1 calc R U . . .
H71C H 0.681121 -0.086635 0.602753 0.058 Uiso 1 1 calc R U . . .
C80 C 1.1222(2) 0.0096(2) 0.6847(2) 0.0417(5) Uani 1 1 d . . . . .
H80A H 1.163449 0.021740 0.606245 0.062 Uiso 1 1 calc R U . . .
H80B H 1.165013 -0.057954 0.714272 0.062 Uiso 1 1 calc R U . . .
H80C H 1.129666 0.073798 0.715156 0.062 Uiso 1 1 calc R U . . .
C81 C 0.9387(3) -0.12527(19) 0.6539(2) 0.0442(6) Uani 1 1 d . . . . .
H81A H 0.847953 -0.136410 0.671947 0.066 Uiso 1 1 calc R U . . .
H81B H 0.984394 -0.193487 0.679343 0.066 Uiso 1 1 calc R U . . .
H81C H 0.978770 -0.107811 0.575615 0.066 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 2.0745(16) . ?
Fe1 C2 2.0907(17) . ?
Fe1 C3 2.0560(16) . ?
Fe1 C4 2.0593(16) . ?
Fe1 C5 2.0915(16) . ?
Fe1 C6 2.0877(17) . ?
Fe1 C7 2.0787(16) . ?
Fe1 C8 2.0965(17) . ?
Fe1 C9 2.0593(17) . ?
Fe1 C10 2.0565(17) . ?
Si2 H2 1.0000 . ?
Si2 C2 1.8689(17) . ?
Si2 C20 1.861(2) . ?
Si2 C21 1.869(2) . ?
Si3 H3 1.0000 . ?
Si3 C3 1.8661(18) . ?
Si3 C30 1.864(2) . ?
Si3 C31 1.868(2) . ?
Si4 H4 1.0000 . ?
Si4 C4 1.8705(17) . ?
Si4 C40 1.864(2) . ?
Si4 C41 1.867(2) . ?
Si5 H5 1.0000 . ?
Si5 C5 1.8697(17) . ?
Si5 C50 1.867(2) . ?
Si5 C51 1.871(2) . ?
Si6 H6 1.0000 . ?
Si6 C6 1.8719(18) . ?
Si6 C60 1.840(3) . ?
Si6 C61 1.850(3) . ?
Si7 H7 1.0000 . ?
Si7 C7 1.8643(18) . ?
Si7 C70 1.867(2) . ?
Si7 C71 1.871(2) . ?
Si8 H8 1.0000 . ?
Si8 C8 1.8686(18) . ?
Si8 C80 1.863(2) . ?
Si8 C81 1.866(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.429(2) . ?
C1 C5 1.426(2) . ?
C2 C3 1.451(2) . ?
C3 C4 1.454(2) . ?
C4 C5 1.455(2) . ?
C6 C7 1.455(2) . ?
C6 C10 1.433(2) . ?
C7 C8 1.454(2) . ?
C8 C9 1.435(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(2) . ?
C10 H10 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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 C2 40.11(6) . . ?
C1 Fe1 C5 40.04(6) . . ?
C1 Fe1 C6 135.23(7) . . ?
C1 Fe1 C7 113.26(7) . . ?
C1 Fe1 C8 118.92(7) . . ?
C2 Fe1 C5 68.42(6) . . ?
C2 Fe1 C8 109.29(7) . . ?
C3 Fe1 C1 67.94(7) . . ?
C3 Fe1 C2 40.95(6) . . ?
C3 Fe1 C4 41.37(6) . . ?
C3 Fe1 C5 69.09(7) . . ?
C3 Fe1 C6 144.95(7) . . ?
C3 Fe1 C7 170.31(7) . . ?
C3 Fe1 C8 129.75(7) . . ?
C3 Fe1 C9 105.60(7) . . ?
C3 Fe1 C10 112.16(7) . . ?
C4 Fe1 C1 67.91(6) . . ?
C4 Fe1 C2 69.00(7) . . ?
C4 Fe1 C5 41.02(6) . . ?
C4 Fe1 C6 114.40(7) . . ?
C4 Fe1 C7 148.32(7) . . ?
C4 Fe1 C8 168.09(7) . . ?
C5 Fe1 C8 150.33(7) . . ?
C6 Fe1 C2 173.78(7) . . ?
C6 Fe1 C5 110.37(7) . . ?
C6 Fe1 C8 68.53(7) . . ?
C7 Fe1 C2 133.78(7) . . ?
C7 Fe1 C5 118.44(7) . . ?
C7 Fe1 C6 40.88(6) . . ?
C7 Fe1 C8 40.76(7) . . ?
C9 Fe1 C1 148.33(7) . . ?
C9 Fe1 C2 114.48(7) . . ?
C9 Fe1 C4 128.69(7) . . ?
C9 Fe1 C5 168.85(7) . . ?
C9 Fe1 C6 67.95(7) . . ?
C9 Fe1 C7 68.07(7) . . ?
C9 Fe1 C8 40.38(7) . . ?
C10 Fe1 C1 171.58(7) . . ?
C10 Fe1 C2 144.90(7) . . ?
C10 Fe1 C4 106.29(7) . . ?
C10 Fe1 C5 131.63(7) . . ?
C10 Fe1 C6 40.45(7) . . ?
C10 Fe1 C7 68.16(7) . . ?
C10 Fe1 C8 67.93(7) . . ?
C10 Fe1 C9 40.08(7) . . ?
C2 Si2 H2 109.6 . . ?
C20 Si2 H2 109.6 . . ?
C20 Si2 C2 109.50(9) . . ?
C20 Si2 C21 107.96(11) . . ?
C21 Si2 H2 109.6 . . ?
C21 Si2 C2 110.44(9) . . ?
C3 Si3 H3 107.4 . . ?
C3 Si3 C31 110.15(9) . . ?
C30 Si3 H3 107.4 . . ?
C30 Si3 C3 115.21(10) . . ?
C30 Si3 C31 108.90(12) . . ?
C31 Si3 H3 107.4 . . ?
C4 Si4 H4 106.8 . . ?
C40 Si4 H4 106.8 . . ?
C40 Si4 C4 119.18(9) . . ?
C40 Si4 C41 107.78(12) . . ?
C41 Si4 H4 106.8 . . ?
C41 Si4 C4 108.78(9) . . ?
C5 Si5 H5 109.6 . . ?
C5 Si5 C51 111.00(10) . . ?
C50 Si5 H5 109.6 . . ?
C50 Si5 C5 109.41(8) . . ?
C50 Si5 C51 107.69(10) . . ?
C51 Si5 H5 109.6 . . ?
C6 Si6 H6 107.9 . . ?
C60 Si6 H6 107.9 . . ?
C60 Si6 C6 118.28(10) . . ?
C60 Si6 C61 108.48(15) . . ?
C61 Si6 H6 107.9 . . ?
C61 Si6 C6 106.10(11) . . ?
C7 Si7 H7 107.5 . . ?
C7 Si7 C70 112.18(9) . . ?
C7 Si7 C71 112.13(9) . . ?
C70 Si7 H7 107.5 . . ?
C70 Si7 C71 109.90(10) . . ?
C71 Si7 H7 107.5 . . ?
C8 Si8 H8 109.9 . . ?
C80 Si8 H8 109.9 . . ?
C80 Si8 C8 109.13(10) . . ?
C80 Si8 C81 107.97(12) . . ?
C81 Si8 H8 109.9 . . ?
C81 Si8 C8 109.86(10) . . ?
Fe1 C1 H1 125.9 . . ?
C2 C1 Fe1 70.56(9) . . ?
C2 C1 H1 124.5 . . ?
C5 C1 Fe1 70.63(9) . . ?
C5 C1 H1 124.5 . . ?
C5 C1 C2 110.91(15) . . ?
Si2 C2 Fe1 132.70(9) . . ?
C1 C2 Fe1 69.33(9) . . ?
C1 C2 Si2 121.77(13) . . ?
C1 C2 C3 106.56(14) . . ?
C3 C2 Fe1 68.24(9) . . ?
C3 C2 Si2 131.27(13) . . ?
Si3 C3 Fe1 125.87(9) . . ?
C2 C3 Fe1 70.81(9) . . ?
C2 C3 Si3 127.68(13) . . ?
C2 C3 C4 108.07(14) . . ?
C4 C3 Fe1 69.44(9) . . ?
C4 C3 Si3 124.25(13) . . ?
Si4 C4 Fe1 131.60(9) . . ?
C3 C4 Fe1 69.19(9) . . ?
C3 C4 Si4 131.52(13) . . ?
C3 C4 C5 107.93(14) . . ?
C5 C4 Fe1 70.68(9) . . ?
C5 C4 Si4 120.07(12) . . ?
Si5 C5 Fe1 132.20(9) . . ?
C1 C5 Fe1 69.34(9) . . ?
C1 C5 Si5 122.73(12) . . ?
C1 C5 C4 106.52(14) . . ?
C4 C5 Fe1 68.30(9) . . ?
C4 C5 Si5 130.40(12) . . ?
Si6 C6 Fe1 135.00(9) . . ?
C7 C6 Fe1 69.23(9) . . ?
C7 C6 Si6 134.41(13) . . ?
C10 C6 Fe1 68.61(9) . . ?
C10 C6 Si6 117.90(12) . . ?
C10 C6 C7 106.72(15) . . ?
Si7 C7 Fe1 124.59(9) . . ?
C6 C7 Fe1 69.89(9) . . ?
C6 C7 Si7 124.16(13) . . ?
C8 C7 Fe1 70.28(9) . . ?
C8 C7 Si7 127.68(13) . . ?
C8 C7 C6 108.15(15) . . ?
Si8 C8 Fe1 135.16(9) . . ?
C7 C8 Fe1 68.97(9) . . ?
C7 C8 Si8 130.96(13) . . ?
C9 C8 Fe1 68.42(9) . . ?
C9 C8 Si8 121.62(13) . . ?
C9 C8 C7 106.60(15) . . ?
Fe1 C9 H9 125.2 . . ?
C8 C9 Fe1 71.21(10) . . ?
C8 C9 H9 125.3 . . ?
C10 C9 Fe1 69.86(10) . . ?
C10 C9 C8 109.31(15) . . ?
C10 C9 H9 125.3 . . ?
Fe1 C10 H10 125.2 . . ?
C6 C10 Fe1 70.95(10) . . ?
C6 C10 H10 125.4 . . ?
C9 C10 Fe1 70.07(10) . . ?
C9 C10 C6 109.19(15) . . ?
C9 C10 H10 125.4 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51B C51 H51A 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si7 C71 H71A 109.5 . . ?
Si7 C71 H71B 109.5 . . ?
Si7 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si8 C81 H81A 109.5 . . ?
Si8 C81 H81B 109.5 . . ?
Si8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 Si2 -128.24(12) . . . . ?
Fe1 C1 C2 C3 58.30(11) . . . . ?
Fe1 C1 C5 Si5 127.67(12) . . . . ?
Fe1 C1 C5 C4 -58.39(11) . . . . ?
Fe1 C2 C3 Si3 -121.01(14) . . . . ?
Fe1 C2 C3 C4 59.69(11) . . . . ?
Fe1 C3 C4 Si4 -127.75(15) . . . . ?
Fe1 C3 C4 C5 60.33(11) . . . . ?
Fe1 C4 C5 Si5 -127.64(14) . . . . ?
Fe1 C4 C5 C1 59.05(11) . . . . ?
Fe1 C6 C7 Si7 118.82(13) . . . . ?
Fe1 C6 C7 C8 -60.12(11) . . . . ?
Fe1 C6 C10 C9 59.86(12) . . . . ?
Fe1 C7 C8 Si8 132.24(15) . . . . ?
Fe1 C7 C8 C9 -58.27(11) . . . . ?
Fe1 C8 C9 C10 -59.69(12) . . . . ?
Fe1 C9 C10 C6 -60.40(12) . . . . ?
Si2 C2 C3 Fe1 128.41(15) . . . . ?
Si2 C2 C3 Si3 7.4(2) . . . . ?
Si2 C2 C3 C4 -171.91(13) . . . . ?
Si3 C3 C4 Fe1 120.11(13) . . . . ?
Si3 C3 C4 Si4 -7.6(2) . . . . ?
Si3 C3 C4 C5 -179.56(12) . . . . ?
Si4 C4 C5 Fe1 127.59(12) . . . . ?
Si4 C4 C5 Si5 -0.1(2) . . . . ?
Si4 C4 C5 C1 -173.36(11) . . . . ?
Si6 C6 C7 Fe1 -133.40(16) . . . . ?
Si6 C6 C7 Si7 -14.6(2) . . . . ?
Si6 C6 C7 C8 166.48(14) . . . . ?
Si6 C6 C10 Fe1 130.68(11) . . . . ?
Si6 C6 C10 C9 -169.46(12) . . . . ?
Si7 C7 C8 Fe1 -119.02(14) . . . . ?
Si7 C7 C8 Si8 13.2(2) . . . . ?
Si7 C7 C8 C9 -177.28(12) . . . . ?
Si8 C8 C9 Fe1 -130.69(12) . . . . ?
Si8 C8 C9 C10 169.62(12) . . . . ?
C1 C2 C3 Fe1 -58.99(11) . . . . ?
C1 C2 C3 Si3 180.00(12) . . . . ?
C1 C2 C3 C4 0.69(18) . . . . ?
C2 C1 C5 Fe1 59.19(12) . . . . ?
C2 C1 C5 Si5 -173.14(12) . . . . ?
C2 C1 C5 C4 0.80(19) . . . . ?
C2 C3 C4 Fe1 -60.55(11) . . . . ?
C2 C3 C4 Si4 171.70(13) . . . . ?
C2 C3 C4 C5 -0.22(18) . . . . ?
C3 C4 C5 Fe1 -59.40(11) . . . . ?
C3 C4 C5 Si5 172.96(13) . . . . ?
C3 C4 C5 C1 -0.34(18) . . . . ?
C5 C1 C2 Fe1 -59.23(12) . . . . ?
C5 C1 C2 Si2 172.53(12) . . . . ?
C5 C1 C2 C3 -0.94(19) . . . . ?
C6 C7 C8 Fe1 59.87(11) . . . . ?
C6 C7 C8 Si8 -167.89(13) . . . . ?
C6 C7 C8 C9 1.61(18) . . . . ?
C7 C6 C10 Fe1 -58.98(11) . . . . ?
C7 C6 C10 C9 0.88(19) . . . . ?
C7 C8 C9 Fe1 58.62(11) . . . . ?
C7 C8 C9 C10 -1.08(19) . . . . ?
C8 C9 C10 Fe1 60.52(12) . . . . ?
C8 C9 C10 C6 0.1(2) . . . . ?
C10 C6 C7 Fe1 58.58(11) . . . . ?
C10 C6 C7 Si7 177.40(12) . . . . ?
C10 C6 C7 C8 -1.54(18) . . . . ?
C20 Si2 C2 Fe1 -88.57(14) . . . . ?
C20 Si2 C2 C1 1.80(17) . . . . ?
C20 Si2 C2 C3 173.45(16) . . . . ?
C21 Si2 C2 Fe1 152.68(13) . . . . ?
C21 Si2 C2 C1 -116.95(15) . . . . ?
C21 Si2 C2 C3 54.70(19) . . . . ?
C30 Si3 C3 Fe1 -65.95(14) . . . . ?
C30 Si3 C3 C2 26.68(19) . . . . ?
C30 Si3 C3 C4 -154.12(15) . . . . ?
C31 Si3 C3 Fe1 170.39(13) . . . . ?
C31 Si3 C3 C2 -96.97(18) . . . . ?
C31 Si3 C3 C4 82.23(18) . . . . ?
C40 Si4 C4 Fe1 -52.05(16) . . . . ?
C40 Si4 C4 C3 46.7(2) . . . . ?
C40 Si4 C4 C5 -142.21(15) . . . . ?
C41 Si4 C4 Fe1 -176.06(14) . . . . ?
C41 Si4 C4 C3 -77.33(19) . . . . ?
C41 Si4 C4 C5 93.78(16) . . . . ?
C50 Si5 C5 Fe1 87.04(13) . . . . ?
C50 Si5 C5 C1 -3.91(17) . . . . ?
C50 Si5 C5 C4 -176.28(15) . . . . ?
C51 Si5 C5 Fe1 -154.26(12) . . . . ?
C51 Si5 C5 C1 114.79(15) . . . . ?
C51 Si5 C5 C4 -57.57(18) . . . . ?
C60 Si6 C6 Fe1 -97.93(17) . . . . ?
C60 Si6 C6 C7 8.2(2) . . . . ?
C60 Si6 C6 C10 175.18(16) . . . . ?
C61 Si6 C6 Fe1 140.08(18) . . . . ?
C61 Si6 C6 C7 -113.8(2) . . . . ?
C61 Si6 C6 C10 53.19(19) . . . . ?
C70 Si7 C7 Fe1 -61.26(13) . . . . ?
C70 Si7 C7 C6 -149.15(14) . . . . ?
C70 Si7 C7 C8 29.58(18) . . . . ?
C71 Si7 C7 Fe1 174.51(11) . . . . ?
C71 Si7 C7 C6 86.62(16) . . . . ?
C71 Si7 C7 C8 -94.65(17) . . . . ?
C80 Si8 C8 Fe1 -91.87(15) . . . . ?
C80 Si8 C8 C7 166.67(17) . . . . ?
C80 Si8 C8 C9 -1.49(18) . . . . ?
C81 Si8 C8 Fe1 149.94(14) . . . . ?
C81 Si8 C8 C7 48.47(19) . . . . ?
C81 Si8 C8 C9 -119.69(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2248056'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
susanne.rupf@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        5
_chemical_formula_moiety         'C28 H64 Fe Si9'
_chemical_formula_sum            'C28 H64 Fe Si9'
_chemical_formula_weight         709.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9336(7)
_cell_length_b                   18.9321(12)
_cell_length_c                   20.4215(13)
_cell_angle_alpha                63.840(2)
_cell_angle_beta                 77.549(2)
_cell_angle_gamma                88.306(2)
_cell_volume                     4032.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0787 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.9517.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            133719
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16911
_reflns_number_total             19977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         19977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+4.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C23) = Uanis(C22) = Uanis(C2) = Uanis(C21) = Uanis(C1) =
Uanis(C24)
Uanis(C31) = Uanis(C52) = Uanis(C32) = Uanis(C14) = Uanis(C53) = Uanis(C30)
Uanis(C25) = Uanis(C9) = Uanis(C29) = Uanis(C28) = Uanis(C27) = Uanis(C26) =
Uanis(C5)
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C35) = Uanis(C36) = Uanis(C16) =
Uanis(C15) = Uanis(C19) = Uanis(C18) = Uanis(C17)
3. Others
 Fixed Sof: Si16(0.93) H16(0.93) Si17(0.93) H17(0.93) Si15(0.93) H15(0.93)
 Si18(0.93) H18(0.93) Si8(0.85) H8(0.85) Si9(0.85) H9(0.85) Si5(0.85) H5(0.85)
 Si7(0.85) H7(0.85) Si6(0.85) H6(0.85) Si2(0.75) H2(0.75) Si3(0.75) H3(0.75)
 Si1(0.75) H1(0.75) Si4(0.75) H4(0.75) Si33(0.5) H33(0.5) Si32(0.5) H32(0.5)
 Si10(0.5) H10(0.5) Si14(0.5) H14(0.5) Si31(0.5) H31(0.5) Si34(0.5) H34(0.5)
 Si13(0.5) H13(0.5) Si11(0.5) H11(0.5) Si12(0.5) H12(0.5) Si30(0.5) H30(0.5)
 C8(0.85) H29A(0.85) H29B(0.85) H29C(0.85) H29D(0.15) H29E(0.15) H29F(0.15)
 C5(0.85) C17(0.93) C18(0.93) C15(0.93) C9(0.85) C19(0.93) H19(0.93)
 C1(0.66667) C16(0.93) C2(0.66667) C7(0.85) C32(0.5) C48(0.66667) H48(0.66667)
 H29G(0.85) H29H(0.85) H29I(0.85) H29J(0.15) H29K(0.15) H29L(0.15) H25A(0.85)
 H25B(0.85) H25C(0.85) H25D(0.15) H25E(0.15) H25F(0.15) H37A(0.93) H37B(0.93)
 H37C(0.93) H37D(0.07) H37E(0.07) H37F(0.07) C6(0.85) H32D(0.5) H32E(0.5)
 H32F(0.5) H32A(0.5) H32B(0.5) H32C(0.5) H25G(0.85) H25H(0.85) H25I(0.85)
 H25J(0.15) H25K(0.15) H25L(0.15) H31A(0.5) H31B(0.5) H31C(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5) C4(0.66667) H36A(0.93) H36B(0.93) H36C(0.93) H36D(0.07)
 H36E(0.07) H36F(0.07) H22D(0.25) H22E(0.25) H22F(0.25) H22A(0.75) H22B(0.75)
 H22C(0.75) C31(0.5) H33D(0.5) H33E(0.5) H33F(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C3(0.66667) H23D(0.25) H23E(0.25) H23F(0.25) H23A(0.75) H23B(0.75)
 H23C(0.75) H37G(0.93) H37H(0.93) H37I(0.93) H37J(0.07) H37K(0.07) H37L(0.07)
 H36J(0.07) H36K(0.07) H36L(0.07) H36G(0.93) H36H(0.93) H36I(0.93) Si21(0.25)
 H21(0.25) H28A(0.85) H28B(0.85) H28C(0.85) H28D(0.15) H28E(0.15) H28F(0.15)
 H28G(0.85) H28H(0.85) H28I(0.85) H28J(0.15) H28K(0.15) H28L(0.15) C33(0.5)
 Si23(0.25) H23(0.25) Si22(0.25) H22(0.25) H23G(0.75) H23H(0.75) H23I(0.75)
 H23J(0.25) H23K(0.25) H23L(0.25) H35A(0.93) H35B(0.93) H35C(0.93) H35D(0.07)
 H35E(0.07) H35F(0.07) H21D(0.25) H21E(0.25) H21F(0.25) H21A(0.75) H21B(0.75)
 H21C(0.75) H22J(0.25) H22K(0.25) H22L(0.25) H22G(0.75) H22H(0.75) H22I(0.75)
 H26A(0.85) H26B(0.85) H26C(0.85) H26D(0.15) H26E(0.15) H26F(0.15) H38A(0.93)
 H38B(0.93) H38C(0.93) H38D(0.07) H38E(0.07) H38F(0.07) H27A(0.85) H27B(0.85)
 H27C(0.85) H27D(0.15) H27E(0.15) H27F(0.15) H38G(0.93) H38H(0.93) H38I(0.93)
 H38J(0.07) H38K(0.07) H38L(0.07) H21J(0.25) H21K(0.25) H21L(0.25) H21G(0.75)
 H21H(0.75) H21I(0.75) C30(0.5) H34D(0.5) H34E(0.5) H34F(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) H24A(0.75) H24B(0.75) H24C(0.75) H24D(0.25) H24E(0.25)
 H24F(0.25) C34(0.5) H35G(0.93) H35H(0.93) H35I(0.93) H35J(0.07) H35K(0.07)
 H35L(0.07) H26G(0.85) H26H(0.85) H26I(0.85) H26J(0.15) H26K(0.15) H26L(0.15)
 H27G(0.85) H27H(0.85) H27I(0.85) H27J(0.15) H27K(0.15) H27L(0.15) H30A(0.5)
 H30B(0.5) H30C(0.5) H30D(0.5) H30E(0.5) H30F(0.5) Si24(0.25) H24(0.25)
 H24G(0.75) H24H(0.75) H24I(0.75) H24J(0.25) H24K(0.25) H24L(0.25) Si29(0.15)
 H29(0.15) Si28(0.15) H28(0.15) Si25(0.15) H25(0.15) Si27(0.15) H27(0.15)
 Si26(0.15) H26(0.15) C40(0.33333) H40(0.33333) C24(0.33333) C21(0.33333)
 C22(0.33333) C23(0.33333) C12(0.5) C13(0.5) C53(0.5) C52(0.5) C14(0.5)
 C121(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C131(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C301(0.5) H30G(0.5) H30H(0.5) H30I(0.5) C341(0.5) H34G(0.5)
 H34H(0.5) H34I(0.5) C331(0.5) H33G(0.5) H33H(0.5) H33I(0.5) C111(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) C311(0.5) H31G(0.5) H31H(0.5) H31I(0.5)
 C101(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C321(0.5) H32G(0.5) H32H(0.5)
 H32I(0.5) C141(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C28(0.15) C29(0.15)
 C25(0.15) C27(0.15) C26(0.15) Si35(0.07) H35(0.07) Si36(0.07) H36(0.07)
 Si37(0.07) H37(0.07) Si38(0.07) H38(0.07) C35(0.07) C38(0.07) C39(0.07)
 H39(0.07) C37(0.07) C36(0.07)
4.a Ternary CH refined with riding coordinates:
 Si16(H16), Si17(H17), Si15(H15), Si18(H18), Si8(H8), Si9(H9), Si5(H5),
 Si7(H7), Si6(H6), Si2(H2), Si3(H3), Si1(H1), Si4(H4), Si33(H33), Si32(H32),
 Si10(H10), Si14(H14), Si31(H31), Si34(H34), Si13(H13), Si11(H11), Si12(H12),
 Si30(H30), Si21(H21), Si23(H23), Si22(H22), Si24(H24), Si29(H29), Si28(H28),
 Si25(H25), Si27(H27), Si26(H26), Si35(H35), Si36(H36), Si37(H37), Si38(H38),
 C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C48(H48), C40(H40)
4.c Idealised Me refined with everything fixed:
 C251(H25G,H25H,H25I), C251(H25J,H25K,H25L)
4.d Idealised Me refined as rotating group:
 C290(H29A,H29B,H29C), C290(H29D,H29E,H29F), C291(H29G,H29H,H29I), C291(H29J,
 H29K,H29L), C250(H25A,H25B,H25C), C250(H25D,H25E,H25F), C370(H37A,H37B,H37C),
 C370(H37D,H37E,H37F), C320(H32D,H32E,H32F), C320(H32A,H32B,H32C), C310(H31A,
 H31B,H31C), C310(H31D,H31E,H31F), C360(H36A,H36B,H36C), C360(H36D,H36E,H36F),
 C220(H22D,H22E,H22F), C220(H22A,H22B,H22C), C330(H33D,H33E,H33F), C330(H33A,
 H33B,H33C), C230(H23D,H23E,H23F), C230(H23A,H23B,H23C), C371(H37G,H37H,H37I),
 C371(H37J,H37K,H37L), C361(H36J,H36K,H36L), C361(H36G,H36H,H36I), C280(H28A,
 H28B,H28C), C280(H28D,H28E,H28F), C281(H28G,H28H,H28I), C281(H28J,H28K,H28L),
 C231(H23G,H23H,H23I), C231(H23J,H23K,H23L), C350(H35A,H35B,H35C), C350(H35D,
 H35E,H35F), C210(H21D,H21E,H21F), C210(H21A,H21B,H21C), C221(H22J,H22K,H22L),
 C221(H22G,H22H,H22I), C261(H26A,H26B,H26C), C261(H26D,H26E,H26F), C381(H38A,
 H38B,H38C), C381(H38D,H38E,H38F), C271(H27A,H27B,H27C), C271(H27D,H27E,H27F),
 C380(H38G,H38H,H38I), C380(H38J,H38K,H38L), C211(H21J,H21K,H21L), C211(H21G,
 H21H,H21I), C340(H34D,H34E,H34F), C340(H34A,H34B,H34C), C241(H24A,H24B,H24C),
 C241(H24D,H24E,H24F), C351(H35G,H35H,H35I), C351(H35J,H35K,H35L), C260(H26G,
 H26H,H26I), C260(H26J,H26K,H26L), C270(H27G,H27H,H27I), C270(H27J,H27K,H27L),
 C300(H30A,H30B,H30C), C300(H30D,H30E,H30F), C240(H24G,H24H,H24I), C240(H24J,
 H24K,H24L), C121(H12A,H12B,H12C), C131(H13A,H13B,H13C), C301(H30G,H30H,H30I),
 C341(H34G,H34H,H34I), C331(H33G,H33H,H33I), C111(H11A,H11B,H11C), C311(H31G,
 H31H,H31I), C101(H10A,H10B,H10C), C321(H32G,H32H,H32I), C141(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.42605(2) 0.62924(2) 0.25609(2) 0.01142(6) Uani 1 1 d . . . . .
Fe02 Fe 0.92404(2) 0.12267(2) 0.26299(2) 0.01360(6) Uani 1 1 d . . . . .
Si16 Si 1.21139(5) 0.11059(3) 0.15263(3) 0.01671(12) Uani 0.93 1 d . . P A 1
H16 H 1.265029 0.123646 0.177858 0.020 Uiso 0.93 1 calc R U P A 1
Si17 Si 0.95591(5) 0.03796(4) 0.12645(3) 0.01702(12) Uani 0.93 1 d . . P A 1
H17 H 1.020526 0.073558 0.085753 0.020 Uiso 0.93 1 calc R U P A 1
Si15 Si 1.16837(5) 0.04407(4) 0.35681(4) 0.02016(13) Uani 0.93 1 d . . P A 1
H15 H 1.126329 0.023708 0.410382 0.024 Uiso 0.93 1 calc R U P A 1
Si18 Si 0.77666(5) -0.07599(4) 0.31411(4) 0.01924(12) Uani 0.93 1 d . . P A 1
H18 H 0.754441 -0.069708 0.267438 0.023 Uiso 0.93 1 calc R U P A 1
Si8 Si 0.34281(5) 0.75850(4) 0.07846(3) 0.01537(12) Uani 0.85 1 d . . P B 1
H8 H 0.316487 0.719193 0.063547 0.018 Uiso 0.85 1 calc R U P B 1
Si9 Si 0.50359(5) 0.84453(4) 0.16018(4) 0.01620(13) Uani 0.85 1 d . . P B 1
H9 H 0.435600 0.865260 0.138024 0.019 Uiso 0.85 1 calc R U P B 1
Si5 Si 0.71766(5) 0.71010(4) 0.23356(4) 0.01968(14) Uani 0.85 1 d . . P B 1
H5 H 0.697926 0.757729 0.241747 0.024 Uiso 0.85 1 calc R U P B 1
Si7 Si 0.45799(6) 0.57109(4) 0.10253(4) 0.02057(14) Uani 0.85 1 d . . P B 1
H7 H 0.508403 0.526229 0.118566 0.025 Uiso 0.85 1 calc R U P B 1
Si6 Si 0.69455(6) 0.54766(4) 0.19199(4) 0.02364(15) Uani 0.85 1 d . . P B 1
H6 H 0.750667 0.561242 0.215408 0.028 Uiso 0.85 1 calc R U P B 1
Si2 Si 0.13190(6) 0.53491(4) 0.29482(4) 0.01878(15) Uani 0.75 1 d . . P B 1
H2 H 0.148173 0.483539 0.293147 0.023 Uiso 0.75 1 calc R U P B 1
Si3 Si 0.15818(6) 0.70429(4) 0.32923(4) 0.01807(15) Uani 0.75 1 d . . P B 1
H3 H 0.101809 0.695648 0.303183 0.022 Uiso 0.75 1 calc R U P B 1
Si1 Si 0.36171(6) 0.40932(4) 0.36530(4) 0.02024(15) Uani 0.75 1 d . . P B 1
H1 H 0.432932 0.393441 0.384979 0.024 Uiso 0.75 1 calc R U P B 1
Si4 Si 0.39556(7) 0.66817(5) 0.42628(4) 0.02176(16) Uani 0.75 1 d . . P B 1
H4 H 0.349020 0.715002 0.417381 0.026 Uiso 0.75 1 calc R U P B 1
Si33 Si 0.65574(8) 0.18437(6) 0.19077(6) 0.0140(2) Uani 0.5 1 d . . P A 2
H33 H 0.686942 0.206592 0.135469 0.017 Uiso 0.5 1 calc R U P A 2
Si32 Si 0.92570(9) 0.30364(6) 0.08456(6) 0.0141(2) Uani 0.5 1 d . . P A 2
H32 H 1.003667 0.328571 0.075778 0.017 Uiso 0.5 1 calc R U P A 2
Si10 Si 1.06954(9) 0.32606(7) 0.15785(6) 0.0177(2) Uani 0.5 1 d . . P A 1
H10 H 1.066195 0.336404 0.105905 0.021 Uiso 0.5 1 calc R U P A 1
Si14 Si 0.83563(9) 0.27316(7) 0.09664(6) 0.0184(2) Uani 0.5 1 d . . P A 1
H14 H 0.762356 0.245540 0.100871 0.022 Uiso 0.5 1 calc R U P A 1
Si31 Si 1.07414(9) 0.31239(7) 0.21704(7) 0.0180(2) Uani 0.5 1 d . . P A 2
H31 H 1.086992 0.301827 0.267251 0.022 Uiso 0.5 1 calc R U P A 2
Si34 Si 0.64873(10) 0.11743(8) 0.38868(6) 0.0213(2) Uani 0.5 1 d . . P A 2
H34 H 0.593623 0.099112 0.367779 0.026 Uiso 0.5 1 calc R U P A 2
Si13 Si 0.61885(9) 0.15303(7) 0.26273(7) 0.0200(2) Uani 0.5 1 d . . P A 1
H13 H 0.581853 0.124023 0.317274 0.024 Uiso 0.5 1 calc R U P A 1
Si11 Si 0.99146(10) 0.24174(7) 0.35956(7) 0.0222(2) Uani 0.5 1 d . . P A 1
H11 H 1.066781 0.270143 0.326461 0.027 Uiso 0.5 1 calc R U P A 1
Si12 Si 0.72180(11) 0.13237(9) 0.42390(7) 0.0286(3) Uani 0.5 1 d . . P A 1
H12 H 0.774671 0.140138 0.452473 0.034 Uiso 0.5 1 calc R U P A 1
Si30 Si 0.89736(11) 0.20335(8) 0.40145(7) 0.0264(3) Uani 0.5 1 d . . P A 2
H30 H 0.829794 0.169610 0.440630 0.032 Uiso 0.5 1 calc R U P A 2
C8 C 0.4402(2) 0.70705(16) 0.14286(16) 0.0123(6) Uani 0.85 1 d . . P B 1
C290 C 0.21083(17) 0.79898(13) 0.11155(12) 0.0215(4) Uani 1 1 d . . . . .
H29A H 0.176807 0.763330 0.164053 0.032 Uiso 0.85 1 calc R U P B 1
H29B H 0.155311 0.803949 0.080976 0.032 Uiso 0.85 1 calc R U P B 1
H29C H 0.230733 0.851017 0.107070 0.032 Uiso 0.85 1 calc R U P B 1
H29D H 0.188294 0.771442 0.084942 0.032 Uiso 0.15 1 calc R U P B 2
H29E H 0.182887 0.851959 0.092861 0.032 Uiso 0.15 1 calc R U P B 2
H29F H 0.177233 0.769366 0.165286 0.032 Uiso 0.15 1 calc R U P B 2
C5 C 0.5932(2) 0.68400(14) 0.20407(15) 0.0134(4) Uani 0.85 1 d . . P B 1
C17 C 0.96615(19) 0.04458(14) 0.21379(13) 0.0155(2) Uani 0.93 1 d . . P A 1
C18 C 0.89022(18) 0.00365(13) 0.28755(13) 0.0155(2) Uani 0.93 1 d . . P A 1
C15 C 1.05835(18) 0.05293(13) 0.30122(13) 0.0155(2) Uani 0.93 1 d . . P A 1
C9 C 0.5080(2) 0.73920(17) 0.17601(15) 0.0134(4) Uani 0.85 1 d . . P B 1
C19 C 0.94791(19) 0.01048(13) 0.33950(12) 0.0155(2) Uani 0.93 1 d . . P A 1
H19 H 0.917286 -0.010205 0.391905 0.019 Uiso 0.93 1 calc R U P A 1
C1 C 0.3546(3) 0.5170(2) 0.33867(19) 0.0135(3) Uani 0.6667 1 d . . P B 1
C16 C 1.06978(19) 0.07492(15) 0.22228(13) 0.0155(2) Uani 0.93 1 d . . P A 1
C2 C 0.2629(3) 0.56769(18) 0.3139(2) 0.0135(3) Uani 0.6667 1 d . . P B 1
C7 C 0.4839(2) 0.63202(15) 0.15020(15) 0.0137(5) Uani 0.85 1 d . . P B 1
C32 C 0.8872(4) 0.2361(4) 0.1866(6) 0.0144(6) Uani 0.5 1 d . . P A 2
C48 C 0.4203(9) 0.5548(5) 0.3668(6) 0.0146(13) Uani 0.6667 1 d . . P B 1
H48 H 0.486341 0.534980 0.386040 0.018 Uiso 0.6667 1 calc R U P B 1
C291 C 0.43200(18) 0.83880(13) -0.00905(12) 0.0243(4) Uani 1 1 d . . . . .
H29G H 0.461294 0.878550 0.002823 0.036 Uiso 0.85 1 calc R U P B 1
H29H H 0.384511 0.863534 -0.045764 0.036 Uiso 0.85 1 calc R U P B 1
H29I H 0.496794 0.816279 -0.029948 0.036 Uiso 0.85 1 calc R U P B 1
H29J H 0.405281 0.800951 -0.024134 0.036 Uiso 0.15 1 calc R U P B 2
H29K H 0.516049 0.840381 -0.017065 0.036 Uiso 0.15 1 calc R U P B 2
H29L H 0.408880 0.891336 -0.039091 0.036 Uiso 0.15 1 calc R U P B 2
C250 C 0.4909(2) 0.86909(14) 0.24011(13) 0.0270(5) Uani 1 1 d . . . . .
H25A H 0.439473 0.828790 0.284610 0.040 Uiso 0.85 1 calc R U P B 1
H25B H 0.459459 0.920720 0.227489 0.040 Uiso 0.85 1 calc R U P B 1
H25C H 0.567092 0.870707 0.250343 0.040 Uiso 0.85 1 calc R U P B 1
H25D H 0.426214 0.890262 0.216527 0.040 Uiso 0.15 1 calc R U P B 2
H25E H 0.535888 0.912125 0.239201 0.040 Uiso 0.15 1 calc R U P B 2
H25F H 0.461505 0.829962 0.292106 0.040 Uiso 0.15 1 calc R U P B 2
C370 C 0.82236(19) 0.06607(13) 0.09127(13) 0.0248(4) Uani 1 1 d . . . . .
H37A H 0.759204 0.026467 0.125203 0.037 Uiso 0.93 1 calc R U P A 1
H37B H 0.834440 0.068906 0.041128 0.037 Uiso 0.93 1 calc R U P A 1
H37C H 0.802920 0.117673 0.088900 0.037 Uiso 0.93 1 calc R U P A 1
H37D H 0.825861 0.119756 0.086674 0.037 Uiso 0.07 1 calc R U P A 2
H37E H 0.742865 0.049603 0.095741 0.037 Uiso 0.07 1 calc R U P A 2
H37F H 0.871861 0.064969 0.046747 0.037 Uiso 0.07 1 calc R U P A 2
C6 C 0.5782(2) 0.61767(17) 0.18833(15) 0.0143(6) Uani 0.85 1 d . . P B 1
C320 C 0.93908(19) 0.26885(14) 0.01489(12) 0.0252(4) Uani 1 1 d . . . . .
H32D H 0.989878 0.225420 0.025606 0.038 Uiso 0.5 1 calc R U P A 2
H32E H 0.971679 0.311972 -0.034578 0.038 Uiso 0.5 1 calc R U P A 2
H32F H 0.863012 0.250106 0.015494 0.038 Uiso 0.5 1 calc R U P A 2
H32A H 1.004895 0.307272 -0.002064 0.038 Uiso 0.5 1 calc R U P A 1
H32B H 0.900093 0.281306 -0.026112 0.038 Uiso 0.5 1 calc R U P A 1
H32C H 0.966115 0.215717 0.030271 0.038 Uiso 0.5 1 calc R U P A 1
C251 C 0.6343(2) 0.90184(13) 0.08646(13) 0.0287(5) Uani 1 1 d . . . . .
H25G H 0.637820 0.893850 0.041810 0.043 Uiso 0.85 1 calc . U P C 1
H25H H 0.703509 0.883491 0.105691 0.043 Uiso 0.85 1 calc . U P D 1
H25I H 0.629700 0.958085 0.073374 0.043 Uiso 0.85 1 calc . U P E 1
H25J H 0.568209 0.921723 0.063957 0.043 Uiso 0.15 1 calc . U P F 2
H25K H 0.683578 0.877384 0.058431 0.043 Uiso 0.15 1 calc . U P G 2
H25L H 0.678331 0.945686 0.084810 0.043 Uiso 0.15 1 calc . U P H 2
C310 C 1.21885(18) 0.31089(14) 0.16213(14) 0.0268(5) Uani 1 1 d . . . . .
H31A H 1.234182 0.318866 0.203751 0.040 Uiso 0.5 1 calc R U P A 1
H31B H 1.268564 0.348617 0.115038 0.040 Uiso 0.5 1 calc R U P A 1
H31C H 1.234594 0.256990 0.169928 0.040 Uiso 0.5 1 calc R U P A 1
H31D H 1.242097 0.256652 0.180857 0.040 Uiso 0.5 1 calc R U P A 2
H31E H 1.274305 0.344266 0.167229 0.040 Uiso 0.5 1 calc R U P A 2
H31F H 1.216706 0.330969 0.109261 0.040 Uiso 0.5 1 calc R U P A 2
C4 C 0.3718(3) 0.62767(19) 0.3617(2) 0.0148(7) Uani 0.6667 1 d . . P B 1
C360 C 1.21910(18) 0.19929(12) 0.06096(12) 0.0237(4) Uani 1 1 d . . . . .
H36A H 1.193818 0.183624 0.026354 0.036 Uiso 0.93 1 calc R U P A 1
H36B H 1.298562 0.222579 0.039752 0.036 Uiso 0.93 1 calc R U P A 1
H36C H 1.168965 0.238154 0.068720 0.036 Uiso 0.93 1 calc R U P A 1
H36D H 1.248334 0.216687 0.093190 0.036 Uiso 0.07 1 calc R U P A 2
H36E H 1.164330 0.235958 0.036978 0.036 Uiso 0.07 1 calc R U P A 2
H36F H 1.283362 0.198243 0.022422 0.036 Uiso 0.07 1 calc R U P A 2
C220 C 0.08038(19) 0.59664(14) 0.21000(13) 0.0274(5) Uani 1 1 d . . . . .
H22D H 0.092067 0.544141 0.212472 0.041 Uiso 0.25 1 calc R U P B 2
H22E H 0.135037 0.635743 0.166564 0.041 Uiso 0.25 1 calc R U P B 2
H22F H 0.001607 0.609843 0.205137 0.041 Uiso 0.25 1 calc R U P B 2
H22A H 0.038822 0.639263 0.216707 0.041 Uiso 0.75 1 calc R U P B 1
H22B H 0.028666 0.564296 0.200981 0.041 Uiso 0.75 1 calc R U P B 1
H22C H 0.146159 0.619280 0.167068 0.041 Uiso 0.75 1 calc R U P B 1
C31 C 0.9489(9) 0.2398(5) 0.2389(3) 0.0144(6) Uani 0.5 1 d . . P A 2
C330 C 0.58004(18) 0.09010(13) 0.21878(13) 0.0238(4) Uani 1 1 d . . . . .
H33D H 0.635932 0.050692 0.220502 0.036 Uiso 0.5 1 calc R U P A 2
H33E H 0.534286 0.095678 0.182499 0.036 Uiso 0.5 1 calc R U P A 2
H33F H 0.529063 0.073082 0.268466 0.036 Uiso 0.5 1 calc R U P A 2
H33A H 0.591990 0.122089 0.164518 0.036 Uiso 0.5 1 calc R U P A 1
H33B H 0.499125 0.070028 0.239917 0.036 Uiso 0.5 1 calc R U P A 1
H33C H 0.628935 0.045657 0.229201 0.036 Uiso 0.5 1 calc R U P A 1
C3 C 0.2731(3) 0.6355(2) 0.32810(19) 0.0135(3) Uani 0.6667 1 d . . P B 1
C230 C 0.1949(2) 0.81141(13) 0.28496(13) 0.0273(5) Uani 1 1 d . . . . .
H23D H 0.136532 0.801061 0.262430 0.041 Uiso 0.25 1 calc R U P B 2
H23E H 0.266567 0.833673 0.246856 0.041 Uiso 0.25 1 calc R U P B 2
H23F H 0.167567 0.848954 0.304860 0.041 Uiso 0.25 1 calc R U P B 2
H23A H 0.238460 0.824040 0.314466 0.041 Uiso 0.75 1 calc R U P B 1
H23B H 0.124049 0.839096 0.282731 0.041 Uiso 0.75 1 calc R U P B 1
H23C H 0.241621 0.828126 0.234122 0.041 Uiso 0.75 1 calc R U P B 1
C371 C 0.9822(2) -0.06456(14) 0.13847(14) 0.0287(5) Uani 1 1 d . . . . .
H37G H 1.051019 -0.081387 0.158635 0.043 Uiso 0.93 1 calc R U P A 1
H37H H 0.993648 -0.065444 0.089860 0.043 Uiso 0.93 1 calc R U P A 1
H37I H 0.915669 -0.100532 0.173211 0.043 Uiso 0.93 1 calc R U P A 1
H37J H 0.948546 -0.082205 0.107959 0.043 Uiso 0.07 1 calc R U P A 2
H37K H 0.998443 -0.110599 0.181627 0.043 Uiso 0.07 1 calc R U P A 2
H37L H 1.053880 -0.032032 0.108245 0.043 Uiso 0.07 1 calc R U P A 2
C361 C 1.27091(19) 0.02688(13) 0.13422(12) 0.0250(5) Uani 1 1 d . . . . .
H36J H 1.339671 0.048320 0.093349 0.037 Uiso 0.07 1 calc R U P A 2
H36K H 1.241051 -0.022396 0.137251 0.037 Uiso 0.07 1 calc R U P A 2
H36L H 1.290881 0.016460 0.181608 0.037 Uiso 0.07 1 calc R U P A 2
H36G H 1.260185 -0.021305 0.181625 0.037 Uiso 0.93 1 calc R U P A 1
H36H H 1.353176 0.039200 0.110683 0.037 Uiso 0.93 1 calc R U P A 1
H36I H 1.230550 0.018895 0.100726 0.037 Uiso 0.93 1 calc R U P A 1
Si21 Si 0.27311(18) 0.42476(12) 0.34004(13) 0.0163(4) Uani 0.25 1 d . . P B 2
H21 H 0.199978 0.431921 0.322158 0.020 Uiso 0.25 1 calc R U P B 2
C280 C 0.3137(2) 0.52618(14) 0.11904(14) 0.0286(5) Uani 1 1 d . . . . .
H28A H 0.280657 0.498745 0.173024 0.043 Uiso 0.85 1 calc R U P B 1
H28B H 0.319434 0.488391 0.097880 0.043 Uiso 0.85 1 calc R U P B 1
H28C H 0.264231 0.567488 0.095024 0.043 Uiso 0.85 1 calc R U P B 1
H28D H 0.277235 0.526135 0.080423 0.043 Uiso 0.15 1 calc R U P B 2
H28E H 0.254373 0.518020 0.163681 0.043 Uiso 0.15 1 calc R U P B 2
H28F H 0.365866 0.483601 0.132063 0.043 Uiso 0.15 1 calc R U P B 2
C281 C 0.5138(2) 0.63021(16) -0.00159(13) 0.0337(6) Uani 1 1 d . . . . .
H28G H 0.461797 0.671459 -0.021560 0.050 Uiso 0.85 1 calc R U P B 1
H28H H 0.517778 0.595314 -0.025838 0.050 Uiso 0.85 1 calc R U P B 1
H28I H 0.590741 0.654609 -0.011514 0.050 Uiso 0.85 1 calc R U P B 1
H28J H 0.585099 0.611637 0.014715 0.050 Uiso 0.15 1 calc R U P B 2
H28K H 0.527013 0.685654 -0.038946 0.050 Uiso 0.15 1 calc R U P B 2
H28L H 0.489423 0.598340 -0.023728 0.050 Uiso 0.15 1 calc R U P B 2
C33 C 0.7795(9) 0.1871(6) 0.2316(4) 0.0157(14) Uani 0.5 1 d . . P A 2
Si23 Si 0.22016(19) 0.72157(13) 0.35896(12) 0.0170(4) Uani 0.25 1 d . . P B 2
H23 H 0.268426 0.736518 0.385963 0.020 Uiso 0.25 1 calc R U P B 2
Si22 Si 0.10362(17) 0.59699(13) 0.29578(12) 0.0157(4) Uani 0.25 1 d . . P B 2
H22 H 0.075847 0.647131 0.296308 0.019 Uiso 0.25 1 calc R U P B 2
C231 C 0.0781(2) 0.67377(16) 0.42927(13) 0.0334(6) Uani 1 1 d . . . . .
H23G H 0.061926 0.616340 0.455121 0.050 Uiso 0.75 1 calc R U P B 1
H23H H 0.005451 0.699325 0.429680 0.050 Uiso 0.75 1 calc R U P B 1
H23I H 0.125227 0.689824 0.454895 0.050 Uiso 0.75 1 calc R U P B 1
H23J H 0.050052 0.706322 0.454843 0.050 Uiso 0.25 1 calc R U P B 2
H23K H 0.090114 0.621043 0.466195 0.050 Uiso 0.25 1 calc R U P B 2
H23L H 0.021112 0.669438 0.402838 0.050 Uiso 0.25 1 calc R U P B 2
C350 C 1.2612(2) 0.13303(15) 0.33415(15) 0.0312(5) Uani 1 1 d . . . . .
H35A H 1.323528 0.143032 0.290374 0.047 Uiso 0.93 1 calc R U P A 1
H35B H 1.294010 0.124007 0.377013 0.047 Uiso 0.93 1 calc R U P A 1
H35C H 1.214886 0.178796 0.323158 0.047 Uiso 0.93 1 calc R U P A 1
H35D H 1.269111 0.190281 0.303011 0.047 Uiso 0.07 1 calc R U P A 2
H35E H 1.334678 0.115125 0.347392 0.047 Uiso 0.07 1 calc R U P A 2
H35F H 1.201631 0.119989 0.379915 0.047 Uiso 0.07 1 calc R U P A 2
C210 C 0.3641(2) 0.36918(14) 0.29901(15) 0.0351(6) Uani 1 1 d . . . . .
H21D H 0.432689 0.356375 0.320025 0.053 Uiso 0.25 1 calc R U P B 2
H21E H 0.387432 0.400920 0.244614 0.053 Uiso 0.25 1 calc R U P B 2
H21F H 0.321313 0.320283 0.310269 0.053 Uiso 0.25 1 calc R U P B 2
H21A H 0.287418 0.369877 0.288819 0.053 Uiso 0.75 1 calc R U P B 1
H21B H 0.386484 0.314755 0.320180 0.053 Uiso 0.75 1 calc R U P B 1
H21C H 0.419781 0.401243 0.252260 0.053 Uiso 0.75 1 calc R U P B 1
C221 C 0.01011(19) 0.51179(16) 0.38003(14) 0.0345(6) Uani 1 1 d . . . . .
H22J H -0.064433 0.506519 0.369174 0.052 Uiso 0.25 1 calc R U P B 2
H22K H -0.001796 0.522327 0.423820 0.052 Uiso 0.25 1 calc R U P B 2
H22L H 0.048537 0.462751 0.390390 0.052 Uiso 0.25 1 calc R U P B 2
H22G H 0.038307 0.481913 0.425655 0.052 Uiso 0.75 1 calc R U P B 1
H22H H -0.052673 0.480367 0.378977 0.052 Uiso 0.75 1 calc R U P B 1
H22I H -0.018127 0.561159 0.379434 0.052 Uiso 0.75 1 calc R U P B 1
C261 C 0.84603(18) 0.74167(14) 0.15296(14) 0.0285(5) Uani 1 1 d . . . . .
H26A H 0.866594 0.697300 0.141340 0.043 Uiso 0.85 1 calc R U P B 1
H26B H 0.910975 0.758577 0.166317 0.043 Uiso 0.85 1 calc R U P B 1
H26C H 0.827654 0.785629 0.109066 0.043 Uiso 0.85 1 calc R U P B 1
H26D H 0.824720 0.790333 0.156763 0.043 Uiso 0.15 1 calc R U P B 2
H26E H 0.840162 0.746966 0.103886 0.043 Uiso 0.15 1 calc R U P B 2
H26F H 0.925296 0.732104 0.158719 0.043 Uiso 0.15 1 calc R U P B 2
C381 C 0.8482(2) -0.17022(14) 0.35152(16) 0.0346(6) Uani 1 1 d . . . . .
H38A H 0.914304 -0.169299 0.313061 0.052 Uiso 0.93 1 calc R U P A 1
H38B H 0.793376 -0.214685 0.365360 0.052 Uiso 0.93 1 calc R U P A 1
H38C H 0.874646 -0.176135 0.395790 0.052 Uiso 0.93 1 calc R U P A 1
H38D H 0.859617 -0.152107 0.297431 0.052 Uiso 0.07 1 calc R U P A 2
H38E H 0.790961 -0.215461 0.378190 0.052 Uiso 0.07 1 calc R U P A 2
H38F H 0.921298 -0.185950 0.366429 0.052 Uiso 0.07 1 calc R U P A 2
C271 C 0.7742(2) 0.57469(14) 0.09341(15) 0.0341(6) Uani 1 1 d . . . . .
H27A H 0.728477 0.555073 0.069496 0.051 Uiso 0.85 1 calc R U P B 1
H27B H 0.848241 0.550907 0.093836 0.051 Uiso 0.85 1 calc R U P B 1
H27C H 0.787431 0.632217 0.065345 0.051 Uiso 0.85 1 calc R U P B 1
H27D H 0.838228 0.567614 0.118230 0.051 Uiso 0.15 1 calc R U P B 2
H27E H 0.767934 0.631132 0.063418 0.051 Uiso 0.15 1 calc R U P B 2
H27F H 0.788101 0.548418 0.060725 0.051 Uiso 0.15 1 calc R U P B 2
C380 C 0.6430(2) -0.08489(16) 0.38431(15) 0.0344(6) Uani 1 1 d . . . . .
H38G H 0.660860 -0.102837 0.433601 0.052 Uiso 0.93 1 calc R U P A 1
H38H H 0.587030 -0.123141 0.386492 0.052 Uiso 0.93 1 calc R U P A 1
H38I H 0.610647 -0.033390 0.369909 0.052 Uiso 0.93 1 calc R U P A 1
H38J H 0.609243 -0.040238 0.391378 0.052 Uiso 0.07 1 calc R U P A 2
H38K H 0.607674 -0.134414 0.426945 0.052 Uiso 0.07 1 calc R U P A 2
H38L H 0.629136 -0.083227 0.338090 0.052 Uiso 0.07 1 calc R U P A 2
C211 C 0.2361(2) 0.35767(15) 0.44769(14) 0.0380(6) Uani 1 1 d . . . . .
H21J H 0.162905 0.326782 0.461917 0.057 Uiso 0.25 1 calc R U P B 2
H21K H 0.229578 0.390596 0.474083 0.057 Uiso 0.25 1 calc R U P B 2
H21L H 0.297226 0.321863 0.461247 0.057 Uiso 0.25 1 calc R U P B 2
H21G H 0.238711 0.373926 0.486771 0.057 Uiso 0.75 1 calc R U P B 1
H21H H 0.240761 0.300420 0.467689 0.057 Uiso 0.75 1 calc R U P B 1
H21I H 0.163819 0.371905 0.431285 0.057 Uiso 0.75 1 calc R U P B 1
C30 C 0.8839(4) 0.1959(3) 0.3148(3) 0.0144(6) Uani 0.5 1 d . . P A 2
C340 C 0.6661(2) 0.02842(16) 0.47642(13) 0.0341(6) Uani 1 1 d . . . . .
H34D H 0.738777 0.005821 0.465906 0.051 Uiso 0.5 1 calc R U P A 2
H34E H 0.601915 -0.011103 0.492912 0.051 Uiso 0.5 1 calc R U P A 2
H34F H 0.666583 0.044392 0.515950 0.051 Uiso 0.5 1 calc R U P A 2
H34A H 0.614817 0.016848 0.450246 0.051 Uiso 0.5 1 calc R U P A 1
H34B H 0.623300 0.018464 0.526727 0.051 Uiso 0.5 1 calc R U P A 1
H34C H 0.730429 -0.005496 0.480308 0.051 Uiso 0.5 1 calc R U P A 1
C241 C 0.3312(2) 0.58872(17) 0.52415(13) 0.0359(6) Uani 1 1 d . . . . .
H24A H 0.250617 0.575309 0.527880 0.054 Uiso 0.75 1 calc R U P B 1
H24B H 0.335246 0.608201 0.560847 0.054 Uiso 0.75 1 calc R U P B 1
H24C H 0.374439 0.541628 0.534261 0.054 Uiso 0.75 1 calc R U P B 1
H24D H 0.357816 0.586151 0.567260 0.054 Uiso 0.25 1 calc R U P B 2
H24E H 0.296917 0.536789 0.536289 0.054 Uiso 0.25 1 calc R U P B 2
H24F H 0.273470 0.627613 0.512092 0.054 Uiso 0.25 1 calc R U P B 2
C34 C 0.7790(6) 0.1640(4) 0.3101(4) 0.0140(12) Uani 0.5 1 d . . P A 2
C351 C 1.2616(2) -0.03412(15) 0.34986(14) 0.0319(5) Uani 1 1 d . . . . .
H35G H 1.215129 -0.084373 0.372155 0.048 Uiso 0.93 1 calc R U P A 1
H35H H 1.322695 -0.039551 0.376681 0.048 Uiso 0.93 1 calc R U P A 1
H35I H 1.296013 -0.019564 0.297074 0.048 Uiso 0.93 1 calc R U P A 1
H35J H 1.339162 -0.042411 0.327646 0.048 Uiso 0.07 1 calc R U P A 2
H35K H 1.205351 -0.069706 0.348298 0.048 Uiso 0.07 1 calc R U P A 2
H35L H 1.257086 -0.045045 0.401978 0.048 Uiso 0.07 1 calc R U P A 2
C260 C 0.7569(2) 0.63587(16) 0.32058(15) 0.0368(6) Uani 1 1 d . . . . .
H26G H 0.689051 0.600454 0.353906 0.055 Uiso 0.85 1 calc R U P B 1
H26H H 0.784716 0.662981 0.345938 0.055 Uiso 0.85 1 calc R U P B 1
H26I H 0.817561 0.605126 0.307676 0.055 Uiso 0.85 1 calc R U P B 1
H26J H 0.838547 0.635632 0.321821 0.055 Uiso 0.15 1 calc R U P B 2
H26K H 0.717547 0.584469 0.357169 0.055 Uiso 0.15 1 calc R U P B 2
H26L H 0.722086 0.677246 0.332970 0.055 Uiso 0.15 1 calc R U P B 2
C270 C 0.6629(2) 0.44010(14) 0.24567(16) 0.0382(6) Uani 1 1 d . . . . .
H27G H 0.624596 0.427085 0.297578 0.057 Uiso 0.85 1 calc R U P B 1
H27H H 0.734807 0.413857 0.244810 0.057 Uiso 0.85 1 calc R U P B 1
H27I H 0.612280 0.422094 0.223203 0.057 Uiso 0.85 1 calc R U P B 1
H27J H 0.704512 0.405451 0.226224 0.057 Uiso 0.15 1 calc R U P B 2
H27K H 0.590179 0.412429 0.280137 0.057 Uiso 0.15 1 calc R U P B 2
H27L H 0.709864 0.454629 0.272352 0.057 Uiso 0.15 1 calc R U P B 2
C300 C 1.0239(2) 0.17044(17) 0.44776(14) 0.0350(6) Uani 1 1 d . . . . .
H30A H 0.973601 0.176396 0.489528 0.052 Uiso 0.5 1 calc R U P A 1
H30B H 1.104427 0.179873 0.447290 0.052 Uiso 0.5 1 calc R U P A 1
H30C H 1.011014 0.116831 0.453747 0.052 Uiso 0.5 1 calc R U P A 1
H30D H 1.049227 0.121604 0.445699 0.052 Uiso 0.5 1 calc R U P A 2
H30E H 1.000437 0.161079 0.500135 0.052 Uiso 0.5 1 calc R U P A 2
H30F H 1.087320 0.211649 0.421358 0.052 Uiso 0.5 1 calc R U P A 2
Si24 Si 0.45398(19) 0.61805(14) 0.44299(13) 0.0191(4) Uani 0.25 1 d . . P B 2
H24 H 0.504313 0.573090 0.458615 0.023 Uiso 0.25 1 calc R U P B 2
C240 C 0.5407(3) 0.6976(2) 0.42388(16) 0.0518(8) Uani 1 1 d . . . . .
H24G H 0.586555 0.651491 0.437153 0.078 Uiso 0.75 1 calc R U P B 1
H24H H 0.537639 0.719229 0.459787 0.078 Uiso 0.75 1 calc R U P B 1
H24I H 0.576176 0.737769 0.373392 0.078 Uiso 0.75 1 calc R U P B 1
H24J H 0.494878 0.743223 0.416062 0.078 Uiso 0.25 1 calc R U P B 2
H24K H 0.600614 0.709312 0.378521 0.078 Uiso 0.25 1 calc R U P B 2
H24L H 0.576685 0.685959 0.466026 0.078 Uiso 0.25 1 calc R U P B 2
Si29 Si 0.3643(3) 0.80660(19) 0.09614(18) 0.0100(6) Uani 0.15 1 d . . P B 2
H29 H 0.383408 0.851634 0.105898 0.012 Uiso 0.15 1 calc R U P B 2
Si28 Si 0.3948(3) 0.6203(2) 0.08375(19) 0.0126(6) Uani 0.15 1 d . . P B 2
H28 H 0.340641 0.661356 0.062736 0.015 Uiso 0.15 1 calc R U P B 2
Si25 Si 0.5799(3) 0.8237(2) 0.1903(2) 0.0137(6) Uani 0.15 1 d . . P B 2
H25 H 0.649810 0.810919 0.211801 0.016 Uiso 0.15 1 calc R U P B 2
Si27 Si 0.6330(3) 0.5292(2) 0.1679(2) 0.0166(7) Uani 0.15 1 d . . P B 2
H27 H 0.585530 0.509614 0.143625 0.020 Uiso 0.15 1 calc R U P B 2
Si26 Si 0.7435(3) 0.6542(2) 0.2307(2) 0.0210(8) Uani 0.15 1 d . . P B 2
H26 H 0.774975 0.607325 0.224810 0.025 Uiso 0.15 1 calc R U P B 2
C40 C 0.4083(19) 0.5373(11) 0.3616(11) 0.020(3) Uani 0.3333 1 d . . P B 2
H40 H 0.468884 0.504460 0.376220 0.023 Uiso 0.3333 1 calc R U P B 2
C24 C 0.3903(7) 0.6070(5) 0.3696(5) 0.0135(3) Uani 0.3333 1 d . . P B 2
C21 C 0.3256(5) 0.5227(5) 0.3293(4) 0.0135(3) Uani 0.3333 1 d . . P B 2
C22 C 0.2535(7) 0.5882(4) 0.3135(4) 0.0135(3) Uani 0.3333 1 d . . P B 2
C23 C 0.2960(6) 0.6406(5) 0.3382(4) 0.0135(3) Uani 0.3333 1 d . . P B 2
C12 C 0.8082(5) 0.1688(4) 0.3250(4) 0.0173(13) Uani 0.5 1 d . . P A 1
C13 C 0.7733(8) 0.1788(6) 0.2580(4) 0.0138(16) Uani 0.5 1 d . . P A 1
C53 C 0.9196(4) 0.2106(3) 0.3010(4) 0.0144(6) Uani 0.5 1 d . . P A 1
C52 C 0.9553(9) 0.2467(5) 0.2203(3) 0.0144(6) Uani 0.5 1 d . . P A 1
C14 C 0.8622(4) 0.2256(4) 0.1944(6) 0.0144(6) Uani 0.5 1 d . . P A 1
C121 C 0.6030(10) 0.1997(10) 0.4257(8) 0.044(3) Uani 0.5 1 d . . P A 1
H12A H 0.537248 0.183561 0.412559 0.066 Uiso 0.5 1 calc R U P A 1
H12B H 0.630822 0.254131 0.389545 0.066 Uiso 0.5 1 calc R U P A 1
H12C H 0.579273 0.196517 0.476053 0.066 Uiso 0.5 1 calc R U P A 1
C131 C 0.5478(13) 0.2478(9) 0.2274(6) 0.028(2) Uani 0.5 1 d . . P A 1
H13A H 0.574451 0.276345 0.172834 0.042 Uiso 0.5 1 calc R U P A 1
H13B H 0.567583 0.280092 0.250361 0.042 Uiso 0.5 1 calc R U P A 1
H13C H 0.464190 0.236537 0.240369 0.042 Uiso 0.5 1 calc R U P A 1
C301 C 0.8671(9) 0.3057(8) 0.3880(8) 0.037(2) Uani 0.5 1 d . . P A 2
H30G H 0.932248 0.342486 0.352368 0.056 Uiso 0.5 1 calc R U P A 2
H30H H 0.855722 0.307698 0.436105 0.056 Uiso 0.5 1 calc R U P A 2
H30I H 0.797403 0.320569 0.368437 0.056 Uiso 0.5 1 calc R U P A 2
C341 C 0.5756(11) 0.1938(9) 0.4140(8) 0.040(2) Uani 0.5 1 d . . P A 2
H34G H 0.498271 0.172478 0.445052 0.060 Uiso 0.5 1 calc R U P A 2
H34H H 0.569875 0.240758 0.368241 0.060 Uiso 0.5 1 calc R U P A 2
H34I H 0.620389 0.207999 0.441973 0.060 Uiso 0.5 1 calc R U P A 2
C331 C 0.5516(14) 0.2543(10) 0.2051(6) 0.025(2) Uani 0.5 1 d . . P A 2
H33G H 0.492399 0.260080 0.176883 0.038 Uiso 0.5 1 calc R U P A 2
H33H H 0.592403 0.305846 0.187521 0.038 Uiso 0.5 1 calc R U P A 2
H33I H 0.515396 0.233871 0.258525 0.038 Uiso 0.5 1 calc R U P A 2
C111 C 0.9040(8) 0.3173(9) 0.3782(8) 0.034(2) Uani 0.5 1 d . . P A 1
H11A H 0.831335 0.291625 0.413940 0.051 Uiso 0.5 1 calc R U P A 1
H11B H 0.887960 0.357308 0.331238 0.051 Uiso 0.5 1 calc R U P A 1
H11C H 0.946942 0.342407 0.399123 0.051 Uiso 0.5 1 calc R U P A 1
C311 C 1.0233(17) 0.4136(11) 0.1802(11) 0.023(3) Uani 0.5 1 d . . P A 2
H31G H 1.077407 0.449707 0.182891 0.034 Uiso 0.5 1 calc R U P A 2
H31H H 0.947026 0.413064 0.210386 0.034 Uiso 0.5 1 calc R U P A 2
H31I H 1.018621 0.431450 0.128037 0.034 Uiso 0.5 1 calc R U P A 2
C101 C 1.0268(19) 0.4188(13) 0.1652(11) 0.028(3) Uani 0.5 1 d . . P A 1
H10A H 1.037649 0.415143 0.212754 0.042 Uiso 0.5 1 calc R U P A 1
H10B H 0.945773 0.425647 0.163048 0.042 Uiso 0.5 1 calc R U P A 1
H10C H 1.074749 0.463994 0.123544 0.042 Uiso 0.5 1 calc R U P A 1
C321 C 0.8278(9) 0.3872(7) 0.0653(7) 0.0180(18) Uani 0.5 1 d . . P A 2
H32G H 0.752642 0.369433 0.063609 0.027 Uiso 0.5 1 calc R U P A 2
H32H H 0.861829 0.431757 0.017127 0.027 Uiso 0.5 1 calc R U P A 2
H32I H 0.818039 0.403896 0.105206 0.027 Uiso 0.5 1 calc R U P A 2
C141 C 0.8013(11) 0.3756(8) 0.0720(8) 0.027(2) Uani 0.5 1 d . . P A 1
H14A H 0.872283 0.408491 0.058535 0.040 Uiso 0.5 1 calc R U P A 1
H14B H 0.748902 0.378063 0.114973 0.040 Uiso 0.5 1 calc R U P A 1
H14C H 0.764386 0.394988 0.029402 0.040 Uiso 0.5 1 calc R U P A 1
C28 C 0.4633(15) 0.6529(11) 0.1434(11) 0.0134(4) Uani 0.15 1 d . . P B 2
C29 C 0.4525(18) 0.7225(12) 0.1492(12) 0.0134(4) Uani 0.15 1 d . . P B 2
C25 C 0.5344(13) 0.7314(12) 0.1859(9) 0.0134(4) Uani 0.15 1 d . . P B 2
C27 C 0.5546(17) 0.6155(12) 0.1761(11) 0.0134(4) Uani 0.15 1 d . . P B 2
C26 C 0.5958(16) 0.6615(9) 0.2039(10) 0.0134(4) Uani 0.15 1 d . . P B 2
Si35 Si 1.2241(7) 0.0882(6) 0.2866(6) 0.0265(19) Uani 0.07 1 d . . P A 2
H35 H 1.279264 0.109751 0.236650 0.032 Uiso 0.07 1 calc R U P A 2
Si36 Si 1.1504(8) 0.1052(5) 0.1147(5) 0.0257(18) Uani 0.07 1 d . . P A 2
H36 H 1.105947 0.095113 0.082997 0.031 Uiso 0.07 1 calc R U P A 2
Si37 Si 0.8716(8) -0.0011(6) 0.1743(6) 0.029(2) Uani 0.07 1 d . . P A 2
H37 H 0.803896 -0.038089 0.209580 0.035 Uiso 0.07 1 calc R U P A 2
Si38 Si 0.7906(10) -0.0792(7) 0.3781(6) 0.040(2) Uani 0.07 1 d . . P A 2
H38 H 0.800650 -0.094625 0.429957 0.048 Uiso 0.07 1 calc R U P A 2
C35 C 1.073(2) 0.0756(18) 0.2705(19) 0.0155(2) Uani 0.07 1 d . . P A 2
C38 C 0.902(3) 0.0038(17) 0.3133(18) 0.0155(2) Uani 0.07 1 d . . P A 2
C39 C 0.990(3) 0.0334(18) 0.3321(17) 0.0155(2) Uani 0.07 1 d . . P A 2
H39 H 0.991660 0.023673 0.384095 0.019 Uiso 0.07 1 calc R U P A 2
C37 C 0.941(3) 0.034(2) 0.2319(18) 0.0155(2) Uani 0.07 1 d . . P A 2
C36 C 1.048(3) 0.078(2) 0.2089(19) 0.0155(2) Uani 0.07 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C8 2.095(3) . ?
Fe01 C9 2.096(3) . ?
Fe01 C1 2.101(4) . ?
Fe01 C7 2.101(3) . ?
Fe01 C48 2.057(11) . ?
Fe01 C4 2.101(4) . ?
Fe01 C40 2.06(2) . ?
Fe01 C28 2.09(2) . ?
Fe01 C29 2.08(2) . ?
Fe01 C25 2.091(19) . ?
Fe01 C27 2.09(2) . ?
Fe01 C26 2.045(17) . ?
Fe02 C19 2.065(2) . ?
Fe02 C31 2.064(8) . ?
Fe02 C30 2.075(5) . ?
Fe02 C34 2.098(7) . ?
Fe02 C12 2.103(7) . ?
Fe02 C13 2.061(9) . ?
Fe02 C14 2.064(8) . ?
Fe02 C35 1.98(3) . ?
Fe02 C38 2.02(3) . ?
Fe02 C39 1.94(3) . ?
Fe02 C37 2.03(4) . ?
Fe02 C36 2.05(3) . ?
Si16 H16 1.0000 . ?
Si16 C16 1.876(2) . ?
Si16 C360 1.870(2) . ?
Si16 C361 1.871(2) . ?
Si17 H17 1.0000 . ?
Si17 C17 1.872(3) . ?
Si17 C370 1.856(2) . ?
Si17 C371 1.872(2) . ?
Si15 H15 1.0000 . ?
Si15 C15 1.872(2) . ?
Si15 C350 1.866(2) . ?
Si15 C351 1.862(2) . ?
Si18 H18 1.0000 . ?
Si18 C18 1.867(2) . ?
Si18 C381 1.867(2) . ?
Si18 C380 1.856(2) . ?
Si8 H8 1.0000 . ?
Si8 C8 1.869(3) . ?
Si8 C290 1.858(2) . ?
Si8 C291 1.876(2) . ?
Si9 H9 1.0000 . ?
Si9 C9 1.875(3) . ?
Si9 C250 1.861(2) . ?
Si9 C251 1.877(2) . ?
Si5 H5 1.0000 . ?
Si5 C5 1.872(3) . ?
Si5 C261 1.874(2) . ?
Si5 C260 1.863(2) . ?
Si7 H7 1.0000 . ?
Si7 C7 1.875(3) . ?
Si7 C280 1.839(2) . ?
Si7 C281 1.885(2) . ?
Si6 H6 1.0000 . ?
Si6 C6 1.881(3) . ?
Si6 C271 1.874(3) . ?
Si6 C270 1.841(2) . ?
Si2 H2 1.0000 . ?
Si2 C2 1.875(4) . ?
Si2 C220 1.837(2) . ?
Si2 C221 1.899(2) . ?
Si3 H3 1.0000 . ?
Si3 C3 1.866(4) . ?
Si3 C230 1.840(2) . ?
Si3 C231 1.890(2) . ?
Si1 H1 1.0000 . ?
Si1 C1 1.868(4) . ?
Si1 C210 1.817(3) . ?
Si1 C211 1.893(3) . ?
Si4 H4 1.0000 . ?
Si4 C4 1.863(4) . ?
Si4 C241 1.898(3) . ?
Si4 C240 1.819(3) . ?
Si33 H33 1.0000 . ?
Si33 C330 1.817(2) . ?
Si33 C33 1.859(10) . ?
Si33 C331 1.863(16) . ?
Si32 H32 1.0000 . ?
Si32 C32 1.860(11) . ?
Si32 C320 1.791(2) . ?
Si32 C321 1.888(14) . ?
Si10 H10 1.0000 . ?
Si10 C310 1.811(2) . ?
Si10 C52 1.850(11) . ?
Si10 C101 1.87(2) . ?
Si14 H14 1.0000 . ?
Si14 C320 1.882(2) . ?
Si14 C14 1.888(11) . ?
Si14 C141 1.834(15) . ?
Si31 H31 1.0000 . ?
Si31 C310 1.852(2) . ?
Si31 C31 1.902(11) . ?
Si31 C311 1.86(2) . ?
Si34 H34 1.0000 . ?
Si34 C340 1.890(3) . ?
Si34 C34 1.878(7) . ?
Si34 C341 1.873(15) . ?
Si13 H13 1.0000 . ?
Si13 C330 1.896(2) . ?
Si13 C13 1.892(9) . ?
Si13 C131 1.868(15) . ?
Si11 H11 1.0000 . ?
Si11 C300 1.828(3) . ?
Si11 C53 1.900(6) . ?
Si11 C111 1.870(15) . ?
Si12 H12 1.0000 . ?
Si12 C340 1.837(3) . ?
Si12 C12 1.880(8) . ?
Si12 C121 1.884(15) . ?
Si30 H30 1.0000 . ?
Si30 C30 1.877(6) . ?
Si30 C300 1.898(3) . ?
Si30 C301 1.869(14) . ?
C8 C9 1.453(3) . ?
C8 C7 1.454(3) . ?
C290 H29A 0.9800 . ?
C290 H29B 0.9800 . ?
C290 H29C 0.9800 . ?
C290 H29D 0.9800 . ?
C290 H29E 0.9800 . ?
C290 H29F 0.9800 . ?
C290 Si29 1.789(4) . ?
C5 C9 1.454(3) . ?
C5 C6 1.451(4) . ?
C17 C18 1.454(3) . ?
C17 C16 1.453(3) . ?
C18 C19 1.434(3) . ?
C15 C19 1.435(3) . ?
C15 C16 1.452(3) . ?
C19 H19 0.9500 . ?
C1 C2 1.457(4) . ?
C1 C48 1.431(7) . ?
C2 C3 1.450(4) . ?
C7 C6 1.456(3) . ?
C32 C31 1.447(7) . ?
C32 C33 1.471(11) . ?
C48 H48 0.9500 . ?
C48 C4 1.450(9) . ?
C291 H29G 0.9800 . ?
C291 H29H 0.9800 . ?
C291 H29I 0.9800 . ?
C291 H29J 0.9800 . ?
C291 H29K 0.9800 . ?
C291 H29L 0.9800 . ?
C291 Si29 1.940(4) . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C250 H25D 0.9800 . ?
C250 H25E 0.9800 . ?
C250 H25F 0.9800 . ?
C250 Si25 1.776(4) . ?
C370 H37A 0.9800 . ?
C370 H37B 0.9800 . ?
C370 H37C 0.9800 . ?
C370 H37D 0.9800 . ?
C370 H37E 0.9800 . ?
C370 H37F 0.9800 . ?
C370 Si37 1.822(10) . ?
C320 H32D 0.9800 . ?
C320 H32E 0.9800 . ?
C320 H32F 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C251 H25G 0.9800 . ?
C251 H25H 0.9800 . ?
C251 H25I 0.9800 . ?
C251 H25J 0.9800 . ?
C251 H25K 0.9800 . ?
C251 H25L 0.9800 . ?
C251 Si25 1.950(4) . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C310 H31D 0.9800 . ?
C310 H31E 0.9800 . ?
C310 H31F 0.9800 . ?
C4 C3 1.460(4) . ?
C360 H36A 0.9800 . ?
C360 H36B 0.9800 . ?
C360 H36C 0.9800 . ?
C360 H36D 0.9800 . ?
C360 H36E 0.9800 . ?
C360 H36F 0.9800 . ?
C360 Si36 1.739(9) . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
C220 H22F 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C220 Si22 1.835(3) . ?
C31 C30 1.442(6) . ?
C330 H33D 0.9800 . ?
C330 H33E 0.9800 . ?
C330 H33F 0.9800 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C230 H23D 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C230 Si23 1.780(3) . ?
C371 H37G 0.9800 . ?
C371 H37H 0.9800 . ?
C371 H37I 0.9800 . ?
C371 H37J 0.9800 . ?
C371 H37K 0.9800 . ?
C371 H37L 0.9800 . ?
C371 Si37 1.996(10) . ?
C361 H36J 0.9800 . ?
C361 H36K 0.9800 . ?
C361 H36L 0.9800 . ?
C361 H36G 0.9800 . ?
C361 H36H 0.9800 . ?
C361 H36I 0.9800 . ?
C361 Si36 2.007(9) . ?
Si21 H21 1.0000 . ?
Si21 C210 1.818(3) . ?
Si21 C211 1.948(3) . ?
Si21 C21 1.879(8) . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C280 H28D 0.9800 . ?
C280 H28E 0.9800 . ?
C280 H28F 0.9800 . ?
C280 Si28 1.817(4) . ?
C281 H28G 0.9800 . ?
C281 H28H 0.9800 . ?
C281 H28I 0.9800 . ?
C281 H28J 0.9800 . ?
C281 H28K 0.9800 . ?
C281 H28L 0.9800 . ?
C281 Si28 1.937(4) . ?
C33 C34 1.462(8) . ?
Si23 H23 1.0000 . ?
Si23 C231 1.911(3) . ?
Si23 C23 1.918(9) . ?
Si22 H22 1.0000 . ?
Si22 C221 1.908(3) . ?
Si22 C22 1.889(9) . ?
C231 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C231 H23J 0.9800 . ?
C231 H23K 0.9800 . ?
C231 H23L 0.9800 . ?
C350 H35A 0.9800 . ?
C350 H35B 0.9800 . ?
C350 H35C 0.9800 . ?
C350 H35D 0.9800 . ?
C350 H35E 0.9800 . ?
C350 H35F 0.9800 . ?
C350 Si35 1.672(9) . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C221 H22J 0.9800 . ?
C221 H22K 0.9800 . ?
C221 H22L 0.9800 . ?
C221 H22G 0.9800 . ?
C221 H22H 0.9800 . ?
C221 H22I 0.9800 . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C261 Si26 1.930(5) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
C381 H38F 0.9800 . ?
C381 Si38 2.081(13) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C271 H27D 0.9800 . ?
C271 H27E 0.9800 . ?
C271 H27F 0.9800 . ?
C271 Si27 1.928(4) . ?
C380 H38G 0.9800 . ?
C380 H38H 0.9800 . ?
C380 H38I 0.9800 . ?
C380 H38J 0.9800 . ?
C380 H38K 0.9800 . ?
C380 H38L 0.9800 . ?
C380 Si38 1.742(11) . ?
C211 H21J 0.9800 . ?
C211 H21K 0.9800 . ?
C211 H21L 0.9800 . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C211 H21I 0.9800 . ?
C30 C34 1.445(7) . ?
C340 H34D 0.9800 . ?
C340 H34E 0.9800 . ?
C340 H34F 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C241 Si24 1.842(3) . ?
C351 H35G 0.9800 . ?
C351 H35H 0.9800 . ?
C351 H35I 0.9800 . ?
C351 H35J 0.9800 . ?
C351 H35K 0.9800 . ?
C351 H35L 0.9800 . ?
C351 Si35 2.186(10) . ?
C260 H26G 0.9800 . ?
C260 H26H 0.9800 . ?
C260 H26I 0.9800 . ?
C260 H26J 0.9800 . ?
C260 H26K 0.9800 . ?
C260 H26L 0.9800 . ?
C260 Si26 1.753(5) . ?
C270 H27G 0.9800 . ?
C270 H27H 0.9800 . ?
C270 H27I 0.9800 . ?
C270 H27J 0.9800 . ?
C270 H27K 0.9800 . ?
C270 H27L 0.9800 . ?
C270 Si27 1.828(4) . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
Si24 H24 1.0000 . ?
Si24 C240 1.700(4) . ?
Si24 C24 1.910(10) . ?
C240 H24G 0.9800 . ?
C240 H24H 0.9800 . ?
C240 H24I 0.9800 . ?
C240 H24J 0.9800 . ?
C240 H24K 0.9800 . ?
C240 H24L 0.9800 . ?
Si29 H29 1.0000 . ?
Si29 C29 1.92(2) . ?
Si28 H28 1.0000 . ?
Si28 C28 1.91(2) . ?
Si25 H25 1.0000 . ?
Si25 C25 1.89(2) . ?
Si27 H27 1.0000 . ?
Si27 C27 1.91(2) . ?
Si26 H26 1.0000 . ?
Si26 C26 1.94(2) . ?
C40 H40 0.9500 . ?
C40 C24 1.403(16) . ?
C40 C21 1.393(16) . ?
C24 C23 1.411(9) . ?
C21 C22 1.444(8) . ?
C22 C23 1.439(9) . ?
C12 C13 1.445(8) . ?
C12 C53 1.440(7) . ?
C13 C14 1.430(11) . ?
C53 C52 1.443(5) . ?
C52 C14 1.464(8) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C301 H30G 0.9800 . ?
C301 H30H 0.9800 . ?
C301 H30I 0.9800 . ?
C341 H34G 0.9800 . ?
C341 H34H 0.9800 . ?
C341 H34I 0.9800 . ?
C331 H33G 0.9800 . ?
C331 H33H 0.9800 . ?
C331 H33I 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C311 H31I 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C321 H32G 0.9800 . ?
C321 H32H 0.9800 . ?
C321 H32I 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C28 C29 1.37(2) . ?
C28 C27 1.41(2) . ?
C29 C25 1.41(2) . ?
C25 C26 1.432(18) . ?
C27 C26 1.38(2) . ?
Si35 H35 1.0000 . ?
Si35 C35 1.94(3) . ?
Si36 H36 1.0000 . ?
Si36 C36 1.90(4) . ?
Si37 H37 1.0000 . ?
Si37 C37 1.91(4) . ?
Si38 H38 1.0000 . ?
Si38 C38 1.88(3) . ?
C35 C39 1.35(4) . ?
C35 C36 1.34(4) . ?
C38 C39 1.40(4) . ?
C38 C37 1.47(4) . ?
C39 H39 1.0000 . ?
C37 C36 1.41(4) . ?

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 Fe01 C9 40.58(9) . . ?
C8 Fe01 C1 142.11(12) . . ?
C8 Fe01 C7 40.55(10) . . ?
C8 Fe01 C4 139.30(11) . . ?
C9 Fe01 C1 176.07(10) . . ?
C9 Fe01 C7 68.09(11) . . ?
C9 Fe01 C4 111.01(13) . . ?
C7 Fe01 C1 112.34(13) . . ?
C7 Fe01 C4 178.70(13) . . ?
C48 Fe01 C8 177.1(3) . . ?
C48 Fe01 C9 136.9(2) . . ?
C48 Fe01 C1 40.25(18) . . ?
C48 Fe01 C7 139.3(2) . . ?
C48 Fe01 C4 40.8(2) . . ?
C4 Fe01 C1 68.49(14) . . ?
C40 Fe01 C28 141.4(7) . . ?
C40 Fe01 C29 177.2(8) . . ?
C40 Fe01 C25 138.1(6) . . ?
C40 Fe01 C27 112.9(9) . . ?
C28 Fe01 C25 66.2(7) . . ?
C28 Fe01 C27 39.5(6) . . ?
C29 Fe01 C28 38.5(6) . . ?
C29 Fe01 C25 39.5(6) . . ?
C29 Fe01 C27 65.3(8) . . ?
C27 Fe01 C25 66.5(8) . . ?
C26 Fe01 C40 111.0(8) . . ?
C26 Fe01 C28 66.2(7) . . ?
C26 Fe01 C29 66.2(8) . . ?
C26 Fe01 C25 40.5(5) . . ?
C26 Fe01 C27 39.0(6) . . ?
C19 Fe02 C12 105.3(2) . . ?
C31 Fe02 C30 40.78(17) . . ?
C31 Fe02 C34 67.5(3) . . ?
C30 Fe02 C34 40.52(19) . . ?
C13 Fe02 C19 127.5(2) . . ?
C13 Fe02 C12 40.6(2) . . ?
C13 Fe02 C14 40.6(3) . . ?
C14 Fe02 C19 167.24(15) . . ?
C14 Fe02 C12 68.2(3) . . ?
C35 Fe02 C31 107.9(9) . . ?
C35 Fe02 C30 115.7(9) . . ?
C35 Fe02 C34 149.3(10) . . ?
C35 Fe02 C38 69.1(12) . . ?
C35 Fe02 C37 67.0(13) . . ?
C35 Fe02 C36 38.8(12) . . ?
C38 Fe02 C31 165.2(10) . . ?
C38 Fe02 C30 126.3(9) . . ?
C38 Fe02 C34 107.2(8) . . ?
C38 Fe02 C37 42.5(12) . . ?
C38 Fe02 C36 70.0(13) . . ?
C39 Fe02 C31 127.2(10) . . ?
C39 Fe02 C30 105.3(9) . . ?
C39 Fe02 C34 116.5(9) . . ?
C39 Fe02 C35 40.5(12) . . ?
C39 Fe02 C38 41.3(12) . . ?
C39 Fe02 C37 68.7(13) . . ?
C39 Fe02 C36 67.6(12) . . ?
C37 Fe02 C31 151.0(9) . . ?
C37 Fe02 C30 168.1(9) . . ?
C37 Fe02 C34 131.8(9) . . ?
C37 Fe02 C36 40.5(12) . . ?
C36 Fe02 C31 117.3(10) . . ?
C36 Fe02 C30 148.1(9) . . ?
C36 Fe02 C34 170.9(9) . . ?
C16 Si16 H16 106.4 . . ?
C360 Si16 H16 106.4 . . ?
C360 Si16 C16 119.32(10) . . ?
C360 Si16 C361 108.77(10) . . ?
C361 Si16 H16 106.4 . . ?
C361 Si16 C16 108.72(10) . . ?
C17 Si17 H17 106.8 . . ?
C370 Si17 H17 106.8 . . ?
C370 Si17 C17 118.66(10) . . ?
C370 Si17 C371 108.00(10) . . ?
C371 Si17 H17 106.8 . . ?
C371 Si17 C17 109.31(11) . . ?
C15 Si15 H15 107.0 . . ?
C350 Si15 H15 107.0 . . ?
C350 Si15 C15 119.59(11) . . ?
C351 Si15 H15 107.0 . . ?
C351 Si15 C15 106.44(10) . . ?
C351 Si15 C350 109.09(11) . . ?
C18 Si18 H18 108.1 . . ?
C381 Si18 H18 108.1 . . ?
C381 Si18 C18 105.34(10) . . ?
C380 Si18 H18 108.1 . . ?
C380 Si18 C18 118.84(11) . . ?
C380 Si18 C381 107.98(12) . . ?
C8 Si8 H8 106.3 . . ?
C8 Si8 C291 107.76(11) . . ?
C290 Si8 H8 106.3 . . ?
C290 Si8 C8 120.08(11) . . ?
C290 Si8 C291 109.35(10) . . ?
C291 Si8 H8 106.3 . . ?
C9 Si9 H9 106.5 . . ?
C9 Si9 C251 108.00(11) . . ?
C250 Si9 H9 106.5 . . ?
C250 Si9 C9 120.27(12) . . ?
C250 Si9 C251 108.40(11) . . ?
C251 Si9 H9 106.5 . . ?
C5 Si5 H5 106.5 . . ?
C5 Si5 C261 108.27(12) . . ?
C261 Si5 H5 106.5 . . ?
C260 Si5 H5 106.5 . . ?
C260 Si5 C5 118.43(12) . . ?
C260 Si5 C261 110.01(11) . . ?
C7 Si7 H7 105.8 . . ?
C7 Si7 C281 108.87(11) . . ?
C280 Si7 H7 105.8 . . ?
C280 Si7 C7 121.14(11) . . ?
C280 Si7 C281 108.28(12) . . ?
C281 Si7 H7 105.8 . . ?
C6 Si6 H6 105.2 . . ?
C271 Si6 H6 105.2 . . ?
C271 Si6 C6 107.84(12) . . ?
C270 Si6 H6 105.2 . . ?
C270 Si6 C6 121.34(12) . . ?
C270 Si6 C271 110.84(12) . . ?
C2 Si2 H2 106.3 . . ?
C2 Si2 C221 107.13(14) . . ?
C220 Si2 H2 106.3 . . ?
C220 Si2 C2 121.04(13) . . ?
C220 Si2 C221 108.92(11) . . ?
C221 Si2 H2 106.3 . . ?
C3 Si3 H3 106.3 . . ?
C3 Si3 C231 109.04(13) . . ?
C230 Si3 H3 106.3 . . ?
C230 Si3 C3 120.15(13) . . ?
C230 Si3 C231 107.85(12) . . ?
C231 Si3 H3 106.3 . . ?
C1 Si1 H1 106.3 . . ?
C1 Si1 C211 106.04(14) . . ?
C210 Si1 H1 106.3 . . ?
C210 Si1 C1 122.52(14) . . ?
C210 Si1 C211 108.26(12) . . ?
C211 Si1 H1 106.3 . . ?
C4 Si4 H4 107.6 . . ?
C4 Si4 C241 105.40(14) . . ?
C241 Si4 H4 107.6 . . ?
C240 Si4 H4 107.6 . . ?
C240 Si4 C4 119.96(15) . . ?
C240 Si4 C241 108.19(13) . . ?
C330 Si33 H33 106.1 . . ?
C330 Si33 C33 119.3(3) . . ?
C330 Si33 C331 109.9(5) . . ?
C33 Si33 H33 106.1 . . ?
C33 Si33 C331 108.5(5) . . ?
C331 Si33 H33 106.1 . . ?
C32 Si32 H32 104.8 . . ?
C32 Si32 C321 108.1(4) . . ?
C320 Si32 H32 104.8 . . ?
C320 Si32 C32 122.4(2) . . ?
C320 Si32 C321 110.3(4) . . ?
C321 Si32 H32 104.8 . . ?
C310 Si10 H10 105.2 . . ?
C310 Si10 C52 120.7(2) . . ?
C310 Si10 C101 110.8(7) . . ?
C52 Si10 H10 105.2 . . ?
C52 Si10 C101 108.4(6) . . ?
C101 Si10 H10 105.2 . . ?
C320 Si14 H14 104.7 . . ?
C320 Si14 C14 122.2(2) . . ?
C14 Si14 H14 104.7 . . ?
C141 Si14 H14 104.7 . . ?
C141 Si14 C320 109.4(5) . . ?
C141 Si14 C14 109.5(5) . . ?
C310 Si31 H31 104.3 . . ?
C310 Si31 C31 122.8(2) . . ?
C310 Si31 C311 110.9(6) . . ?
C31 Si31 H31 104.3 . . ?
C311 Si31 H31 104.3 . . ?
C311 Si31 C31 108.2(6) . . ?
C340 Si34 H34 105.8 . . ?
C34 Si34 H34 105.8 . . ?
C34 Si34 C340 118.5(2) . . ?
C341 Si34 H34 105.8 . . ?
C341 Si34 C340 109.7(5) . . ?
C341 Si34 C34 110.2(5) . . ?
C330 Si13 H13 105.7 . . ?
C13 Si13 H13 105.7 . . ?
C13 Si13 C330 122.2(3) . . ?
C131 Si13 H13 105.7 . . ?
C131 Si13 C330 109.6(4) . . ?
C131 Si13 C13 107.0(6) . . ?
C300 Si11 H11 106.0 . . ?
C300 Si11 C53 122.24(19) . . ?
C300 Si11 C111 108.0(5) . . ?
C53 Si11 H11 106.0 . . ?
C111 Si11 H11 106.0 . . ?
C111 Si11 C53 107.6(4) . . ?
C340 Si12 H12 105.7 . . ?
C340 Si12 C12 119.0(2) . . ?
C340 Si12 C121 110.9(4) . . ?
C12 Si12 H12 105.7 . . ?
C12 Si12 C121 108.9(5) . . ?
C121 Si12 H12 105.7 . . ?
C30 Si30 H30 104.2 . . ?
C30 Si30 C300 124.41(17) . . ?
C300 Si30 H30 104.2 . . ?
C301 Si30 H30 104.2 . . ?
C301 Si30 C30 108.0(5) . . ?
C301 Si30 C300 109.8(4) . . ?
Si8 C8 Fe01 138.18(15) . . ?
C9 C8 Fe01 69.77(16) . . ?
C9 C8 Si8 128.7(2) . . ?
C9 C8 C7 107.9(3) . . ?
C7 C8 Fe01 69.95(16) . . ?
C7 C8 Si8 121.50(18) . . ?
Si8 C290 H29A 109.5 . . ?
Si8 C290 H29B 109.5 . . ?
Si8 C290 H29C 109.5 . . ?
H29A C290 H29B 109.5 . . ?
H29A C290 H29C 109.5 . . ?
H29B C290 H29C 109.5 . . ?
H29D C290 H29E 109.5 . . ?
H29D C290 H29F 109.5 . . ?
H29E C290 H29F 109.5 . . ?
Si29 C290 H29D 109.5 . . ?
Si29 C290 H29E 109.5 . . ?
Si29 C290 H29F 109.5 . . ?
Si5 C5 Fe01 136.88(15) . . ?
C9 C5 Fe01 69.51(16) . . ?
C9 C5 Si5 122.70(19) . . ?
C6 C5 Fe01 69.80(15) . . ?
C6 C5 Si5 127.9(2) . . ?
C6 C5 C9 108.0(3) . . ?
Si17 C17 Fe02 138.46(13) . . ?
C18 C17 Fe02 69.60(13) . . ?
C18 C17 Si17 127.00(18) . . ?
C16 C17 Fe02 69.80(14) . . ?
C16 C17 Si17 122.97(16) . . ?
C16 C17 C18 108.1(2) . . ?
Si18 C18 Fe02 145.71(12) . . ?
C17 C18 Fe02 70.22(13) . . ?
C17 C18 Si18 124.85(18) . . ?
C19 C18 Fe02 68.15(12) . . ?
C19 C18 Si18 123.86(17) . . ?
C19 C18 C17 106.57(19) . . ?
Si15 C15 Fe02 140.71(12) . . ?
C19 C15 Fe02 68.41(12) . . ?
C19 C15 Si15 118.81(17) . . ?
C19 C15 C16 106.70(19) . . ?
C16 C15 Fe02 70.35(13) . . ?
C16 C15 Si15 131.51(17) . . ?
Si9 C9 Fe01 137.51(15) . . ?
C8 C9 Fe01 69.65(17) . . ?
C8 C9 Si9 121.97(19) . . ?
C8 C9 C5 108.1(3) . . ?
C5 C9 Fe01 69.97(15) . . ?
C5 C9 Si9 128.2(2) . . ?
Fe02 C19 H19 123.8 . . ?
C18 C19 Fe02 71.71(12) . . ?
C18 C19 C15 110.48(19) . . ?
C18 C19 H19 124.8 . . ?
C15 C19 Fe02 71.35(13) . . ?
C15 C19 H19 124.8 . . ?
Si1 C1 Fe01 142.85(19) . . ?
C2 C1 Fe01 70.3(2) . . ?
C2 C1 Si1 128.9(3) . . ?
C48 C1 Fe01 68.2(4) . . ?
C48 C1 Si1 120.8(4) . . ?
C48 C1 C2 106.7(5) . . ?
Si16 C16 Fe02 138.72(14) . . ?
C17 C16 Fe02 70.09(13) . . ?
C17 C16 Si16 127.51(17) . . ?
C15 C16 Fe02 69.42(13) . . ?
C15 C16 Si16 122.37(16) . . ?
C15 C16 C17 108.1(2) . . ?
Si2 C2 Fe01 140.1(2) . . ?
C1 C2 Fe01 69.3(2) . . ?
C1 C2 Si2 123.9(3) . . ?
C3 C2 Fe01 70.2(2) . . ?
C3 C2 Si2 125.2(3) . . ?
C3 C2 C1 108.5(4) . . ?
Si7 C7 Fe01 137.06(14) . . ?
C8 C7 Fe01 69.50(15) . . ?
C8 C7 Si7 129.7(2) . . ?
C8 C7 C6 108.0(2) . . ?
C6 C7 Fe01 69.79(16) . . ?
C6 C7 Si7 120.76(19) . . ?
Si32 C32 Fe02 139.3(4) . . ?
C31 C32 Fe02 67.4(6) . . ?
C31 C32 Si32 122.7(6) . . ?
C31 C32 C33 106.6(11) . . ?
C33 C32 Fe02 69.9(5) . . ?
C33 C32 Si32 128.8(6) . . ?
Fe01 C48 H48 124.0 . . ?
C1 C48 Fe01 71.5(4) . . ?
C1 C48 H48 124.8 . . ?
C1 C48 C4 110.4(8) . . ?
C4 C48 Fe01 71.3(5) . . ?
C4 C48 H48 124.8 . . ?
Si8 C291 H29G 109.5 . . ?
Si8 C291 H29H 109.5 . . ?
Si8 C291 H29I 109.5 . . ?
H29G C291 H29H 109.5 . . ?
H29G C291 H29I 109.5 . . ?
H29H C291 H29I 109.5 . . ?
H29J C291 H29K 109.5 . . ?
H29J C291 H29L 109.5 . . ?
H29K C291 H29L 109.5 . . ?
Si29 C291 H29J 109.5 . . ?
Si29 C291 H29K 109.5 . . ?
Si29 C291 H29L 109.5 . . ?
Si9 C250 H25A 109.5 . . ?
Si9 C250 H25B 109.5 . . ?
Si9 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
H25D C250 H25E 109.5 . . ?
H25D C250 H25F 109.5 . . ?
H25E C250 H25F 109.5 . . ?
Si25 C250 H25D 109.5 . . ?
Si25 C250 H25E 109.5 . . ?
Si25 C250 H25F 109.5 . . ?
Si17 C370 H37A 109.5 . . ?
Si17 C370 H37B 109.5 . . ?
Si17 C370 H37C 109.5 . . ?
H37A C370 H37B 109.5 . . ?
H37A C370 H37C 109.5 . . ?
H37B C370 H37C 109.5 . . ?
H37D C370 H37E 109.5 . . ?
H37D C370 H37F 109.5 . . ?
H37E C370 H37F 109.5 . . ?
Si37 C370 H37D 109.5 . . ?
Si37 C370 H37E 109.5 . . ?
Si37 C370 H37F 109.5 . . ?
Si6 C6 Fe01 140.33(15) . . ?
C5 C6 Fe01 69.81(16) . . ?
C5 C6 Si6 120.70(18) . . ?
C5 C6 C7 108.0(2) . . ?
C7 C6 Fe01 69.68(14) . . ?
C7 C6 Si6 128.7(2) . . ?
Si32 C320 H32D 109.5 . . ?
Si32 C320 H32E 109.5 . . ?
Si32 C320 H32F 109.5 . . ?
Si14 C320 H32A 109.5 . . ?
Si14 C320 H32B 109.5 . . ?
Si14 C320 H32C 109.5 . . ?
H32D C320 H32E 109.5 . . ?
H32D C320 H32F 109.5 . . ?
H32E C320 H32F 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
Si9 C251 H25G 109.5 . . ?
Si9 C251 H25H 109.5 . . ?
Si9 C251 H25I 109.5 . . ?
H25G C251 H25H 109.5 . . ?
H25G C251 H25I 109.5 . . ?
H25H C251 H25I 109.5 . . ?
H25J C251 H25K 109.5 . . ?
H25J C251 H25L 109.5 . . ?
H25K C251 H25L 109.5 . . ?
Si25 C251 H25J 109.5 . . ?
Si25 C251 H25K 109.5 . . ?
Si25 C251 H25L 109.5 . . ?
Si10 C310 H31A 109.5 . . ?
Si10 C310 H31B 109.5 . . ?
Si10 C310 H31C 109.5 . . ?
Si31 C310 H31D 109.5 . . ?
Si31 C310 H31E 109.5 . . ?
Si31 C310 H31F 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
H31D C310 H31E 109.5 . . ?
H31D C310 H31F 109.5 . . ?
H31E C310 H31F 109.5 . . ?
Si4 C4 Fe01 147.0(2) . . ?
C48 C4 Fe01 68.0(4) . . ?
C48 C4 Si4 120.0(5) . . ?
C48 C4 C3 106.3(5) . . ?
C3 C4 Fe01 70.5(2) . . ?
C3 C4 Si4 128.0(2) . . ?
Si16 C360 H36A 109.5 . . ?
Si16 C360 H36B 109.5 . . ?
Si16 C360 H36C 109.5 . . ?
H36A C360 H36B 109.5 . . ?
H36A C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
H36D C360 H36E 109.5 . . ?
H36D C360 H36F 109.5 . . ?
H36E C360 H36F 109.5 . . ?
Si36 C360 H36D 109.5 . . ?
Si36 C360 H36E 109.5 . . ?
Si36 C360 H36F 109.5 . . ?
Si2 C220 H22A 109.5 . . ?
Si2 C220 H22B 109.5 . . ?
Si2 C220 H22C 109.5 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
Si22 C220 H22D 109.5 . . ?
Si22 C220 H22E 109.5 . . ?
Si22 C220 H22F 109.5 . . ?
Si31 C31 Fe02 137.6(4) . . ?
C32 C31 Fe02 72.2(5) . . ?
C32 C31 Si31 127.1(7) . . ?
C30 C31 Fe02 70.0(4) . . ?
C30 C31 Si31 120.3(5) . . ?
C30 C31 C32 110.5(11) . . ?
Si33 C330 H33D 109.5 . . ?
Si33 C330 H33E 109.5 . . ?
Si33 C330 H33F 109.5 . . ?
Si13 C330 H33A 109.5 . . ?
Si13 C330 H33B 109.5 . . ?
Si13 C330 H33C 109.5 . . ?
H33D C330 H33E 109.5 . . ?
H33D C330 H33F 109.5 . . ?
H33E C330 H33F 109.5 . . ?
H33A C330 H33B 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
Si3 C3 Fe01 139.7(2) . . ?
C2 C3 Fe01 69.8(2) . . ?
C2 C3 Si3 125.2(2) . . ?
C2 C3 C4 108.1(4) . . ?
C4 C3 Fe01 69.09(19) . . ?
C4 C3 Si3 124.6(3) . . ?
Si3 C230 H23A 109.5 . . ?
Si3 C230 H23B 109.5 . . ?
Si3 C230 H23C 109.5 . . ?
H23D C230 H23E 109.5 . . ?
H23D C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
Si23 C230 H23D 109.5 . . ?
Si23 C230 H23E 109.5 . . ?
Si23 C230 H23F 109.5 . . ?
Si17 C371 H37G 109.5 . . ?
Si17 C371 H37H 109.5 . . ?
Si17 C371 H37I 109.5 . . ?
H37G C371 H37H 109.5 . . ?
H37G C371 H37I 109.5 . . ?
H37H C371 H37I 109.5 . . ?
H37J C371 H37K 109.5 . . ?
H37J C371 H37L 109.5 . . ?
H37K C371 H37L 109.5 . . ?
Si37 C371 H37J 109.5 . . ?
Si37 C371 H37K 109.5 . . ?
Si37 C371 H37L 109.5 . . ?
Si16 C361 H36G 109.5 . . ?
Si16 C361 H36H 109.5 . . ?
Si16 C361 H36I 109.5 . . ?
H36J C361 H36K 109.5 . . ?
H36J C361 H36L 109.5 . . ?
H36K C361 H36L 109.5 . . ?
H36G C361 H36H 109.5 . . ?
H36G C361 H36I 109.5 . . ?
H36H C361 H36I 109.5 . . ?
Si36 C361 H36J 109.5 . . ?
Si36 C361 H36K 109.5 . . ?
Si36 C361 H36L 109.5 . . ?
C210 Si21 H21 108.0 . . ?
C210 Si21 C211 105.86(16) . . ?
C210 Si21 C21 121.7(3) . . ?
C211 Si21 H21 108.0 . . ?
C21 Si21 H21 108.0 . . ?
C21 Si21 C211 104.6(3) . . ?
Si7 C280 H28A 109.5 . . ?
Si7 C280 H28B 109.5 . . ?
Si7 C280 H28C 109.5 . . ?
H28A C280 H28B 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
H28D C280 H28E 109.5 . . ?
H28D C280 H28F 109.5 . . ?
H28E C280 H28F 109.5 . . ?
Si28 C280 H28D 109.5 . . ?
Si28 C280 H28E 109.5 . . ?
Si28 C280 H28F 109.5 . . ?
Si7 C281 H28G 109.5 . . ?
Si7 C281 H28H 109.5 . . ?
Si7 C281 H28I 109.5 . . ?
H28G C281 H28H 109.5 . . ?
H28G C281 H28I 109.5 . . ?
H28H C281 H28I 109.5 . . ?
H28J C281 H28K 109.5 . . ?
H28J C281 H28L 109.5 . . ?
H28K C281 H28L 109.5 . . ?
Si28 C281 H28J 109.5 . . ?
Si28 C281 H28K 109.5 . . ?
Si28 C281 H28L 109.5 . . ?
Si33 C33 Fe02 140.3(5) . . ?
C32 C33 Fe02 69.7(5) . . ?
C32 C33 Si33 122.7(6) . . ?
C34 C33 Fe02 68.6(4) . . ?
C34 C33 Si33 127.9(7) . . ?
C34 C33 C32 107.0(8) . . ?
C230 Si23 H23 106.3 . . ?
C230 Si23 C231 109.50(15) . . ?
C230 Si23 C23 120.7(3) . . ?
C231 Si23 H23 106.3 . . ?
C231 Si23 C23 107.0(2) . . ?
C23 Si23 H23 106.3 . . ?
C220 Si22 H22 107.4 . . ?
C220 Si22 C221 108.69(16) . . ?
C220 Si22 C22 119.3(3) . . ?
C221 Si22 H22 107.4 . . ?
C22 Si22 H22 107.4 . . ?
C22 Si22 C221 106.0(2) . . ?
Si3 C231 H23G 109.5 . . ?
Si3 C231 H23H 109.5 . . ?
Si3 C231 H23I 109.5 . . ?
Si23 C231 H23J 109.5 . . ?
Si23 C231 H23K 109.5 . . ?
Si23 C231 H23L 109.5 . . ?
H23G C231 H23H 109.5 . . ?
H23G C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
H23J C231 H23K 109.5 . . ?
H23J C231 H23L 109.5 . . ?
H23K C231 H23L 109.5 . . ?
Si15 C350 H35A 109.5 . . ?
Si15 C350 H35B 109.5 . . ?
Si15 C350 H35C 109.5 . . ?
H35A C350 H35B 109.5 . . ?
H35A C350 H35C 109.5 . . ?
H35B C350 H35C 109.5 . . ?
H35D C350 H35E 109.5 . . ?
H35D C350 H35F 109.5 . . ?
H35E C350 H35F 109.5 . . ?
Si35 C350 H35D 109.5 . . ?
Si35 C350 H35E 109.5 . . ?
Si35 C350 H35F 109.5 . . ?
Si1 C210 H21A 109.5 . . ?
Si1 C210 H21B 109.5 . . ?
Si1 C210 H21C 109.5 . . ?
Si21 C210 H21D 109.5 . . ?
Si21 C210 H21E 109.5 . . ?
Si21 C210 H21F 109.5 . . ?
H21D C210 H21E 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
Si2 C221 H22G 109.5 . . ?
Si2 C221 H22H 109.5 . . ?
Si2 C221 H22I 109.5 . . ?
Si22 C221 H22J 109.5 . . ?
Si22 C221 H22K 109.5 . . ?
Si22 C221 H22L 109.5 . . ?
H22J C221 H22K 109.5 . . ?
H22J C221 H22L 109.5 . . ?
H22K C221 H22L 109.5 . . ?
H22G C221 H22H 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
Si5 C261 H26A 109.5 . . ?
Si5 C261 H26B 109.5 . . ?
Si5 C261 H26C 109.5 . . ?
H26A C261 H26B 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
Si26 C261 H26D 109.5 . . ?
Si26 C261 H26E 109.5 . . ?
Si26 C261 H26F 109.5 . . ?
Si18 C381 H38A 109.5 . . ?
Si18 C381 H38B 109.5 . . ?
Si18 C381 H38C 109.5 . . ?
H38A C381 H38B 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
Si38 C381 H38D 109.5 . . ?
Si38 C381 H38E 109.5 . . ?
Si38 C381 H38F 109.5 . . ?
Si6 C271 H27A 109.5 . . ?
Si6 C271 H27B 109.5 . . ?
Si6 C271 H27C 109.5 . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
H27D C271 H27E 109.5 . . ?
H27D C271 H27F 109.5 . . ?
H27E C271 H27F 109.5 . . ?
Si27 C271 H27D 109.5 . . ?
Si27 C271 H27E 109.5 . . ?
Si27 C271 H27F 109.5 . . ?
Si18 C380 H38G 109.5 . . ?
Si18 C380 H38H 109.5 . . ?
Si18 C380 H38I 109.5 . . ?
H38G C380 H38H 109.5 . . ?
H38G C380 H38I 109.5 . . ?
H38H C380 H38I 109.5 . . ?
H38J C380 H38K 109.5 . . ?
H38J C380 H38L 109.5 . . ?
H38K C380 H38L 109.5 . . ?
Si38 C380 H38J 109.5 . . ?
Si38 C380 H38K 109.5 . . ?
Si38 C380 H38L 109.5 . . ?
Si1 C211 H21G 109.5 . . ?
Si1 C211 H21H 109.5 . . ?
Si1 C211 H21I 109.5 . . ?
Si21 C211 H21J 109.5 . . ?
Si21 C211 H21K 109.5 . . ?
Si21 C211 H21L 109.5 . . ?
H21J C211 H21K 109.5 . . ?
H21J C211 H21L 109.5 . . ?
H21K C211 H21L 109.5 . . ?
H21G C211 H21H 109.5 . . ?
H21G C211 H21I 109.5 . . ?
H21H C211 H21I 109.5 . . ?
Si30 C30 Fe02 140.3(3) . . ?
C31 C30 Fe02 69.2(4) . . ?
C31 C30 Si30 129.0(5) . . ?
C31 C30 C34 106.4(8) . . ?
C34 C30 Fe02 70.6(3) . . ?
C34 C30 Si30 121.6(4) . . ?
Si34 C340 H34D 109.5 . . ?
Si34 C340 H34E 109.5 . . ?
Si34 C340 H34F 109.5 . . ?
Si12 C340 H34A 109.5 . . ?
Si12 C340 H34B 109.5 . . ?
Si12 C340 H34C 109.5 . . ?
H34D C340 H34E 109.5 . . ?
H34D C340 H34F 109.5 . . ?
H34E C340 H34F 109.5 . . ?
H34A C340 H34B 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
Si4 C241 H24A 109.5 . . ?
Si4 C241 H24B 109.5 . . ?
Si4 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
Si24 C241 H24D 109.5 . . ?
Si24 C241 H24E 109.5 . . ?
Si24 C241 H24F 109.5 . . ?
Si34 C34 Fe02 135.5(4) . . ?
C33 C34 Fe02 70.9(5) . . ?
C33 C34 Si34 123.5(5) . . ?
C30 C34 Fe02 68.9(3) . . ?
C30 C34 Si34 126.0(5) . . ?
C30 C34 C33 109.5(7) . . ?
Si15 C351 H35G 109.5 . . ?
Si15 C351 H35H 109.5 . . ?
Si15 C351 H35I 109.5 . . ?
H35G C351 H35H 109.5 . . ?
H35G C351 H35I 109.5 . . ?
H35H C351 H35I 109.5 . . ?
H35J C351 H35K 109.5 . . ?
H35J C351 H35L 109.5 . . ?
H35K C351 H35L 109.5 . . ?
Si35 C351 H35J 109.5 . . ?
Si35 C351 H35K 109.5 . . ?
Si35 C351 H35L 109.5 . . ?
Si5 C260 H26G 109.5 . . ?
Si5 C260 H26H 109.5 . . ?
Si5 C260 H26I 109.5 . . ?
H26G C260 H26H 109.5 . . ?
H26G C260 H26I 109.5 . . ?
H26H C260 H26I 109.5 . . ?
H26J C260 H26K 109.5 . . ?
H26J C260 H26L 109.5 . . ?
H26K C260 H26L 109.5 . . ?
Si26 C260 H26J 109.5 . . ?
Si26 C260 H26K 109.5 . . ?
Si26 C260 H26L 109.5 . . ?
Si6 C270 H27G 109.5 . . ?
Si6 C270 H27H 109.5 . . ?
Si6 C270 H27I 109.5 . . ?
H27G C270 H27H 109.5 . . ?
H27G C270 H27I 109.5 . . ?
H27H C270 H27I 109.5 . . ?
H27J C270 H27K 109.5 . . ?
H27J C270 H27L 109.5 . . ?
H27K C270 H27L 109.5 . . ?
Si27 C270 H27J 109.5 . . ?
Si27 C270 H27K 109.5 . . ?
Si27 C270 H27L 109.5 . . ?
Si11 C300 H30A 109.5 . . ?
Si11 C300 H30B 109.5 . . ?
Si11 C300 H30C 109.5 . . ?
Si30 C300 H30D 109.5 . . ?
Si30 C300 H30E 109.5 . . ?
Si30 C300 H30F 109.5 . . ?
H30A C300 H30B 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
H30D C300 H30E 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C241 Si24 H24 103.8 . . ?
C241 Si24 C24 103.4(3) . . ?
C240 Si24 C241 116.42(19) . . ?
C240 Si24 H24 103.8 . . ?
C240 Si24 C24 123.4(3) . . ?
C24 Si24 H24 103.8 . . ?
Si4 C240 H24G 109.5 . . ?
Si4 C240 H24H 109.5 . . ?
Si4 C240 H24I 109.5 . . ?
Si24 C240 H24J 109.5 . . ?
Si24 C240 H24K 109.5 . . ?
Si24 C240 H24L 109.5 . . ?
H24G C240 H24H 109.5 . . ?
H24G C240 H24I 109.5 . . ?
H24H C240 H24I 109.5 . . ?
H24J C240 H24K 109.5 . . ?
H24J C240 H24L 109.5 . . ?
H24K C240 H24L 109.5 . . ?
C290 Si29 C291 109.46(19) . . ?
C290 Si29 H29 105.7 . . ?
C290 Si29 C29 124.0(6) . . ?
C291 Si29 H29 105.7 . . ?
C29 Si29 C291 105.0(6) . . ?
C29 Si29 H29 105.7 . . ?
C280 Si28 C281 107.02(19) . . ?
C280 Si28 H28 105.5 . . ?
C280 Si28 C28 124.4(6) . . ?
C281 Si28 H28 105.5 . . ?
C28 Si28 C281 107.7(6) . . ?
C28 Si28 H28 105.5 . . ?
C250 Si25 C251 108.8(2) . . ?
C250 Si25 H25 105.6 . . ?
C250 Si25 C25 124.4(6) . . ?
C251 Si25 H25 105.6 . . ?
C25 Si25 C251 105.6(5) . . ?
C25 Si25 H25 105.6 . . ?
C271 Si27 H27 104.6 . . ?
C270 Si27 C271 109.0(2) . . ?
C270 Si27 H27 104.6 . . ?
C270 Si27 C27 125.8(6) . . ?
C27 Si27 C271 106.3(6) . . ?
C27 Si27 H27 104.6 . . ?
C261 Si26 H26 103.8 . . ?
C261 Si26 C26 108.3(5) . . ?
C260 Si26 C261 112.4(2) . . ?
C260 Si26 H26 103.8 . . ?
C260 Si26 C26 122.7(5) . . ?
C26 Si26 H26 103.8 . . ?
Fe01 C40 H40 122.2 . . ?
C24 C40 Fe01 72.4(10) . . ?
C24 C40 H40 124.4 . . ?
C21 C40 Fe01 72.5(9) . . ?
C21 C40 H40 124.4 . . ?
C21 C40 C24 111.1(17) . . ?
Si24 C24 Fe01 143.2(5) . . ?
C40 C24 Fe01 68.3(10) . . ?
C40 C24 Si24 117.3(9) . . ?
C40 C24 C23 107.4(12) . . ?
C23 C24 Fe01 70.4(5) . . ?
C23 C24 Si24 131.4(7) . . ?
Si21 C21 Fe01 144.9(4) . . ?
C40 C21 Fe01 68.4(9) . . ?
C40 C21 Si21 127.7(10) . . ?
C40 C21 C22 106.1(12) . . ?
C22 C21 Fe01 70.1(5) . . ?
C22 C21 Si21 121.6(5) . . ?
Si22 C22 Fe01 140.5(4) . . ?
C21 C22 Fe01 69.9(4) . . ?
C21 C22 Si22 130.2(6) . . ?
C23 C22 Fe01 69.8(5) . . ?
C23 C22 Si22 119.2(6) . . ?
C23 C22 C21 107.6(9) . . ?
Si23 C23 Fe01 139.5(4) . . ?
C24 C23 Fe01 70.5(5) . . ?
C24 C23 Si23 120.2(6) . . ?
C24 C23 C22 107.7(9) . . ?
C22 C23 Fe01 70.3(5) . . ?
C22 C23 Si23 129.3(6) . . ?
Si12 C12 Fe02 137.0(4) . . ?
C13 C12 Fe02 68.1(4) . . ?
C13 C12 Si12 130.2(5) . . ?
C53 C12 Fe02 70.7(3) . . ?
C53 C12 Si12 121.5(5) . . ?
C53 C12 C13 106.8(7) . . ?
Si13 C13 Fe02 136.4(5) . . ?
C12 C13 Fe02 71.3(4) . . ?
C12 C13 Si13 120.2(5) . . ?
C14 C13 Fe02 69.8(5) . . ?
C14 C13 Si13 129.5(6) . . ?
C14 C13 C12 108.7(8) . . ?
Si11 C53 Fe02 140.7(3) . . ?
C12 C53 Fe02 69.4(3) . . ?
C12 C53 Si11 126.0(5) . . ?
C12 C53 C52 110.0(8) . . ?
C52 C53 Fe02 70.4(4) . . ?
C52 C53 Si11 121.7(5) . . ?
Si10 C52 Fe02 139.7(4) . . ?
C53 C52 Fe02 69.9(4) . . ?
C53 C52 Si10 129.0(6) . . ?
C53 C52 C14 105.8(11) . . ?
C14 C52 Fe02 67.3(6) . . ?
C14 C52 Si10 123.1(6) . . ?
Si14 C14 Fe02 137.9(4) . . ?
C13 C14 Fe02 69.6(5) . . ?
C13 C14 Si14 121.6(5) . . ?
C13 C14 C52 108.7(10) . . ?
C52 C14 Fe02 71.9(5) . . ?
C52 C14 Si14 127.4(7) . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si13 C131 H13A 109.5 . . ?
Si13 C131 H13B 109.5 . . ?
Si13 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
Si30 C301 H30G 109.5 . . ?
Si30 C301 H30H 109.5 . . ?
Si30 C301 H30I 109.5 . . ?
H30G C301 H30H 109.5 . . ?
H30G C301 H30I 109.5 . . ?
H30H C301 H30I 109.5 . . ?
Si34 C341 H34G 109.5 . . ?
Si34 C341 H34H 109.5 . . ?
Si34 C341 H34I 109.5 . . ?
H34G C341 H34H 109.5 . . ?
H34G C341 H34I 109.5 . . ?
H34H C341 H34I 109.5 . . ?
Si33 C331 H33G 109.5 . . ?
Si33 C331 H33H 109.5 . . ?
Si33 C331 H33I 109.5 . . ?
H33G C331 H33H 109.5 . . ?
H33G C331 H33I 109.5 . . ?
H33H C331 H33I 109.5 . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si31 C311 H31G 109.5 . . ?
Si31 C311 H31H 109.5 . . ?
Si31 C311 H31I 109.5 . . ?
H31G C311 H31H 109.5 . . ?
H31G C311 H31I 109.5 . . ?
H31H C311 H31I 109.5 . . ?
Si10 C101 H10A 109.5 . . ?
Si10 C101 H10B 109.5 . . ?
Si10 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si32 C321 H32G 109.5 . . ?
Si32 C321 H32H 109.5 . . ?
Si32 C321 H32I 109.5 . . ?
H32G C321 H32H 109.5 . . ?
H32G C321 H32I 109.5 . . ?
H32H C321 H32I 109.5 . . ?
Si14 C141 H14A 109.5 . . ?
Si14 C141 H14B 109.5 . . ?
Si14 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
Si28 C28 Fe01 134.9(10) . . ?
C29 C28 Fe01 70.4(13) . . ?
C29 C28 Si28 127.7(14) . . ?
C29 C28 C27 107.8(19) . . ?
C27 C28 Fe01 70.3(11) . . ?
C27 C28 Si28 123.2(15) . . ?
Si29 C29 Fe01 135.6(11) . . ?
C28 C29 Fe01 71.1(12) . . ?
C28 C29 Si29 125.0(15) . . ?
C28 C29 C25 110(2) . . ?
C25 C29 Fe01 70.7(12) . . ?
C25 C29 Si29 123.4(14) . . ?
Si25 C25 Fe01 136.7(10) . . ?
C29 C25 Fe01 69.8(11) . . ?
C29 C25 Si25 127.9(15) . . ?
C29 C25 C26 105(2) . . ?
C26 C25 Fe01 68.0(11) . . ?
C26 C25 Si25 125.6(13) . . ?
Si27 C27 Fe01 135.8(11) . . ?
C28 C27 Fe01 70.2(12) . . ?
C28 C27 Si27 128.0(14) . . ?
C26 C27 Fe01 68.8(11) . . ?
C26 C27 Si27 123.0(15) . . ?
C26 C27 C28 107.9(19) . . ?
Si26 C26 Fe01 138.5(10) . . ?
C25 C26 Fe01 71.5(10) . . ?
C25 C26 Si26 122.4(14) . . ?
C27 C26 Fe01 72.2(12) . . ?
C27 C26 Si26 125.4(14) . . ?
C27 C26 C25 109(2) . . ?
C350 Si35 C351 103.0(5) . . ?
C350 Si35 H35 107.3 . . ?
C350 Si35 C35 128.2(10) . . ?
C351 Si35 H35 107.3 . . ?
C35 Si35 C351 102.1(10) . . ?
C35 Si35 H35 107.3 . . ?
C360 Si36 C361 108.4(5) . . ?
C360 Si36 H36 106.8 . . ?
C360 Si36 C36 121.6(12) . . ?
C361 Si36 H36 106.8 . . ?
C36 Si36 C361 105.8(10) . . ?
C36 Si36 H36 106.8 . . ?
C370 Si37 C371 104.2(5) . . ?
C370 Si37 H37 106.7 . . ?
C370 Si37 C37 123.1(11) . . ?
C371 Si37 H37 106.7 . . ?
C37 Si37 C371 108.4(11) . . ?
C37 Si37 H37 106.7 . . ?
C381 Si38 H38 106.5 . . ?
C380 Si38 C381 103.6(6) . . ?
C380 Si38 H38 106.5 . . ?
C380 Si38 C38 129.5(11) . . ?
C38 Si38 C381 102.2(11) . . ?
C38 Si38 H38 106.5 . . ?
Si35 C35 Fe02 143.7(17) . . ?
C39 C35 Fe02 68.4(17) . . ?
C39 C35 Si35 117(2) . . ?
C36 C35 Fe02 73.6(19) . . ?
C36 C35 Si35 128(3) . . ?
C36 C35 C39 111(3) . . ?
Si38 C38 Fe02 141.1(16) . . ?
C39 C38 Fe02 66.3(16) . . ?
C39 C38 Si38 127(3) . . ?
C39 C38 C37 103(3) . . ?
C37 C38 Fe02 69.1(18) . . ?
C37 C38 Si38 127(3) . . ?
Fe02 C39 H39 124.6 . . ?
C35 C39 Fe02 71.2(18) . . ?
C35 C39 C38 111(3) . . ?
C35 C39 H39 124.6 . . ?
C38 C39 Fe02 72.4(17) . . ?
C38 C39 H39 124.6 . . ?
Si37 C37 Fe02 137.3(19) . . ?
C38 C37 Fe02 68.4(18) . . ?
C38 C37 Si37 123(2) . . ?
C36 C37 Fe02 71(2) . . ?
C36 C37 Si37 127(3) . . ?
C36 C37 C38 108(3) . . ?
Si36 C36 Fe02 141.4(19) . . ?
C35 C36 Fe02 67.6(19) . . ?
C35 C36 Si36 127(3) . . ?
C35 C36 C37 107(3) . . ?
C37 C36 Fe02 69(2) . . ?
C37 C36 Si36 124(3) . . ?

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
Fe01 C8 C9 Si9 -134.1(2) . . . . ?
Fe01 C8 C9 C5 59.61(18) . . . . ?
Fe01 C8 C7 Si7 134.9(2) . . . . ?
Fe01 C8 C7 C6 -59.35(18) . . . . ?
Fe01 C5 C9 Si9 135.4(2) . . . . ?
Fe01 C5 C9 C8 -59.41(18) . . . . ?
Fe01 C5 C6 Si6 -137.3(2) . . . . ?
Fe01 C5 C6 C7 59.46(18) . . . . ?
Fe01 C1 C2 Si2 137.2(3) . . . . ?
Fe01 C1 C2 C3 -59.4(2) . . . . ?
Fe01 C1 C48 C4 61.0(6) . . . . ?
Fe01 C2 C3 Si3 137.3(3) . . . . ?
Fe01 C2 C3 C4 -58.6(2) . . . . ?
Fe01 C7 C6 Si6 139.0(2) . . . . ?
Fe01 C7 C6 C5 -59.54(18) . . . . ?
Fe01 C48 C4 Si4 -144.2(3) . . . . ?
Fe01 C48 C4 C3 60.3(3) . . . . ?
Fe01 C4 C3 Si3 -136.8(3) . . . . ?
Fe01 C4 C3 C2 59.1(2) . . . . ?
Fe01 C40 C24 Si24 -139.9(6) . . . . ?
Fe01 C40 C24 C23 59.8(7) . . . . ?
Fe01 C40 C21 Si21 143.8(7) . . . . ?
Fe01 C40 C21 C22 -60.3(7) . . . . ?
Fe01 C24 C23 Si23 -136.7(5) . . . . ?
Fe01 C24 C23 C22 60.8(5) . . . . ?
Fe01 C21 C22 Si22 140.0(7) . . . . ?
Fe01 C21 C22 C23 -59.9(5) . . . . ?
Fe01 C22 C23 Si23 138.6(6) . . . . ?
Fe01 C22 C23 C24 -60.9(5) . . . . ?
Fe01 C28 C29 Si29 -133.0(16) . . . . ?
Fe01 C28 C29 C25 60.1(14) . . . . ?
Fe01 C28 C27 Si27 133.4(17) . . . . ?
Fe01 C28 C27 C26 -58.7(13) . . . . ?
Fe01 C29 C25 Si25 -134.2(15) . . . . ?
Fe01 C29 C25 C26 59.2(11) . . . . ?
Fe01 C25 C26 Si26 -136.3(13) . . . . ?
Fe01 C25 C26 C27 62.8(13) . . . . ?
Fe01 C27 C26 Si26 137.5(14) . . . . ?
Fe01 C27 C26 C25 -62.4(12) . . . . ?
Fe02 C17 C18 Si18 145.03(17) . . . . ?
Fe02 C17 C18 C19 -58.69(15) . . . . ?
Fe02 C17 C16 Si16 -136.8(2) . . . . ?
Fe02 C17 C16 C15 59.22(16) . . . . ?
Fe02 C18 C19 C15 -61.12(15) . . . . ?
Fe02 C15 C19 C18 61.34(15) . . . . ?
Fe02 C15 C16 Si16 135.42(19) . . . . ?
Fe02 C15 C16 C17 -59.64(16) . . . . ?
Fe02 C32 C31 Si31 136.9(6) . . . . ?
Fe02 C32 C31 C30 -59.8(4) . . . . ?
Fe02 C32 C33 Si33 -137.6(7) . . . . ?
Fe02 C32 C33 C34 58.7(6) . . . . ?
Fe02 C31 C30 Si30 138.7(4) . . . . ?
Fe02 C31 C30 C34 -61.2(4) . . . . ?
Fe02 C33 C34 Si34 -132.6(5) . . . . ?
Fe02 C33 C34 C30 58.2(4) . . . . ?
Fe02 C30 C34 Si34 131.7(5) . . . . ?
Fe02 C30 C34 C33 -59.5(5) . . . . ?
Fe02 C12 C13 Si13 133.4(7) . . . . ?
Fe02 C12 C13 C14 -60.1(5) . . . . ?
Fe02 C12 C53 Si11 -138.5(4) . . . . ?
Fe02 C12 C53 C52 58.8(4) . . . . ?
Fe02 C13 C14 Si14 134.4(5) . . . . ?
Fe02 C13 C14 C52 -61.5(5) . . . . ?
Fe02 C53 C52 Si10 -138.4(6) . . . . ?
Fe02 C53 C52 C14 57.9(4) . . . . ?
Fe02 C52 C14 Si14 -137.0(6) . . . . ?
Fe02 C52 C14 C13 60.1(5) . . . . ?
Fe02 C35 C39 C38 62(2) . . . . ?
Fe02 C35 C36 Si36 139(3) . . . . ?
Fe02 C35 C36 C37 -58(2) . . . . ?
Fe02 C38 C39 C35 -61(2) . . . . ?
Fe02 C38 C37 Si37 -133(3) . . . . ?
Fe02 C38 C37 C36 59(2) . . . . ?
Fe02 C37 C36 Si36 -139(3) . . . . ?
Fe02 C37 C36 C35 57(2) . . . . ?
Si17 C17 C18 Fe02 -136.0(2) . . . . ?
Si17 C17 C18 Si18 9.0(3) . . . . ?
Si17 C17 C18 C19 165.28(18) . . . . ?
Si17 C17 C16 Fe02 135.39(19) . . . . ?
Si17 C17 C16 Si16 -1.4(3) . . . . ?
Si17 C17 C16 C15 -165.39(17) . . . . ?
Si15 C15 C19 Fe02 137.07(15) . . . . ?
Si15 C15 C19 C18 -161.59(15) . . . . ?
Si15 C15 C16 Fe02 -141.4(2) . . . . ?
Si15 C15 C16 Si16 -6.0(3) . . . . ?
Si15 C15 C16 C17 158.97(19) . . . . ?
Si18 C18 C19 Fe02 -143.40(16) . . . . ?
Si18 C18 C19 C15 155.48(16) . . . . ?
Si8 C8 C9 Fe01 136.3(2) . . . . ?
Si8 C8 C9 Si9 2.2(4) . . . . ?
Si8 C8 C9 C5 -164.1(2) . . . . ?
Si8 C8 C7 Fe01 -135.0(2) . . . . ?
Si8 C8 C7 Si7 -0.1(4) . . . . ?
Si8 C8 C7 C6 165.7(2) . . . . ?
Si5 C5 C9 Fe01 -133.3(2) . . . . ?
Si5 C5 C9 Si9 2.1(4) . . . . ?
Si5 C5 C9 C8 167.3(2) . . . . ?
Si5 C5 C6 Fe01 134.4(2) . . . . ?
Si5 C5 C6 Si6 -3.0(4) . . . . ?
Si5 C5 C6 C7 -166.2(2) . . . . ?
Si7 C7 C6 Fe01 -133.53(19) . . . . ?
Si7 C7 C6 Si6 5.5(4) . . . . ?
Si7 C7 C6 C5 166.93(19) . . . . ?
Si2 C2 C3 Fe01 -138.0(3) . . . . ?
Si2 C2 C3 Si3 -0.7(5) . . . . ?
Si2 C2 C3 C4 163.3(3) . . . . ?
Si1 C1 C2 Fe01 -143.0(3) . . . . ?
Si1 C1 C2 Si2 -5.8(5) . . . . ?
Si1 C1 C2 C3 157.6(3) . . . . ?
Si1 C1 C48 Fe01 139.6(3) . . . . ?
Si1 C1 C48 C4 -159.5(4) . . . . ?
Si4 C4 C3 Fe01 148.4(3) . . . . ?
Si4 C4 C3 Si3 11.6(5) . . . . ?
Si4 C4 C3 C2 -152.6(3) . . . . ?
Si33 C33 C34 Fe02 138.0(8) . . . . ?
Si33 C33 C34 Si34 5.4(11) . . . . ?
Si33 C33 C34 C30 -163.8(7) . . . . ?
Si32 C32 C31 Fe02 -135.1(5) . . . . ?
Si32 C32 C31 Si31 1.8(10) . . . . ?
Si32 C32 C31 C30 165.1(4) . . . . ?
Si32 C32 C33 Fe02 137.8(6) . . . . ?
Si32 C32 C33 Si33 0.2(11) . . . . ?
Si32 C32 C33 C34 -163.5(5) . . . . ?
Si10 C52 C14 Fe02 135.6(5) . . . . ?
Si10 C52 C14 Si14 -1.5(10) . . . . ?
Si10 C52 C14 C13 -164.3(5) . . . . ?
Si31 C31 C30 Fe02 -134.3(5) . . . . ?
Si31 C31 C30 Si30 4.4(7) . . . . ?
Si31 C31 C30 C34 164.6(5) . . . . ?
Si13 C13 C14 Fe02 -134.2(8) . . . . ?
Si13 C13 C14 Si14 0.2(11) . . . . ?
Si13 C13 C14 C52 164.3(6) . . . . ?
Si11 C53 C52 Fe02 138.2(3) . . . . ?
Si11 C53 C52 Si10 -0.3(7) . . . . ?
Si11 C53 C52 C14 -163.9(5) . . . . ?
Si12 C12 C13 Fe02 -133.8(6) . . . . ?
Si12 C12 C13 Si13 -0.4(10) . . . . ?
Si12 C12 C13 C14 166.1(6) . . . . ?
Si12 C12 C53 Fe02 133.9(5) . . . . ?
Si12 C12 C53 Si11 -4.5(8) . . . . ?
Si12 C12 C53 C52 -167.3(4) . . . . ?
Si30 C30 C34 Fe02 -137.8(4) . . . . ?
Si30 C30 C34 Si34 -6.1(7) . . . . ?
Si30 C30 C34 C33 162.7(5) . . . . ?
C8 C7 C6 Fe01 59.17(18) . . . . ?
C8 C7 C6 Si6 -161.8(2) . . . . ?
C8 C7 C6 C5 -0.4(3) . . . . ?
C290 Si8 C8 Fe01 38.7(2) . . . . ?
C290 Si8 C8 C9 -64.6(3) . . . . ?
C290 Si8 C8 C7 133.4(2) . . . . ?
C17 C18 C19 Fe02 60.01(15) . . . . ?
C17 C18 C19 C15 -1.1(2) . . . . ?
C18 C17 C16 Fe02 -59.24(16) . . . . ?
C18 C17 C16 Si16 163.91(18) . . . . ?
C18 C17 C16 C15 0.0(3) . . . . ?
C9 C8 C7 Fe01 59.72(19) . . . . ?
C9 C8 C7 Si7 -165.4(2) . . . . ?
C9 C8 C7 C6 0.4(3) . . . . ?
C9 C5 C6 Fe01 -59.22(18) . . . . ?
C9 C5 C6 Si6 163.4(2) . . . . ?
C9 C5 C6 C7 0.2(3) . . . . ?
C19 C15 C16 Fe02 59.00(15) . . . . ?
C19 C15 C16 Si16 -165.58(17) . . . . ?
C19 C15 C16 C17 -0.6(3) . . . . ?
C1 C2 C3 Fe01 58.9(2) . . . . ?
C1 C2 C3 Si3 -163.8(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C48 C4 Fe01 -61.1(6) . . . . ?
C1 C48 C4 Si4 154.7(4) . . . . ?
C1 C48 C4 C3 -0.8(8) . . . . ?
C16 C17 C18 Fe02 59.37(17) . . . . ?
C16 C17 C18 Si18 -155.61(17) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C15 C19 Fe02 -60.25(15) . . . . ?
C16 C15 C19 C18 1.1(2) . . . . ?
C2 C1 C48 Fe01 -60.0(3) . . . . ?
C2 C1 C48 C4 1.0(8) . . . . ?
C7 C8 C9 Fe01 -59.83(18) . . . . ?
C7 C8 C9 Si9 166.10(19) . . . . ?
C7 C8 C9 C5 -0.2(3) . . . . ?
C32 C31 C30 Fe02 61.1(4) . . . . ?
C32 C31 C30 Si30 -160.2(5) . . . . ?
C32 C31 C30 C34 -0.1(6) . . . . ?
C32 C33 C34 Fe02 -59.4(6) . . . . ?
C32 C33 C34 Si34 168.0(5) . . . . ?
C32 C33 C34 C30 -1.2(8) . . . . ?
C48 C1 C2 Fe01 58.7(5) . . . . ?
C48 C1 C2 Si2 -164.1(5) . . . . ?
C48 C1 C2 C3 -0.7(5) . . . . ?
C48 C4 C3 Fe01 -58.7(5) . . . . ?
C48 C4 C3 Si3 164.5(5) . . . . ?
C48 C4 C3 C2 0.3(5) . . . . ?
C291 Si8 C8 Fe01 164.73(17) . . . . ?
C291 Si8 C8 C9 61.4(3) . . . . ?
C291 Si8 C8 C7 -100.6(2) . . . . ?
C250 Si9 C9 Fe01 40.3(2) . . . . ?
C250 Si9 C9 C8 134.6(2) . . . . ?
C250 Si9 C9 C5 -62.0(3) . . . . ?
C250 Si25 C25 Fe01 -31.7(14) . . . . ?
C250 Si25 C25 C29 69.2(19) . . . . ?
C250 Si25 C25 C26 -126.8(13) . . . . ?
C370 Si17 C17 Fe02 -42.0(2) . . . . ?
C370 Si17 C17 C18 59.1(2) . . . . ?
C370 Si17 C17 C16 -138.4(2) . . . . ?
C6 C5 C9 Fe01 59.40(18) . . . . ?
C6 C5 C9 Si9 -165.2(2) . . . . ?
C6 C5 C9 C8 0.0(3) . . . . ?
C320 Si32 C32 Fe02 40.2(5) . . . . ?
C320 Si32 C32 C31 132.9(6) . . . . ?
C320 Si32 C32 C33 -64.7(8) . . . . ?
C320 Si14 C14 Fe02 -40.3(4) . . . . ?
C320 Si14 C14 C13 -134.2(6) . . . . ?
C320 Si14 C14 C52 64.9(7) . . . . ?
C251 Si9 C9 Fe01 165.37(17) . . . . ?
C251 Si9 C9 C8 -100.3(2) . . . . ?
C251 Si9 C9 C5 63.0(3) . . . . ?
C251 Si25 C25 Fe01 -158.3(10) . . . . ?
C251 Si25 C25 C29 -57.4(18) . . . . ?
C251 Si25 C25 C26 106.6(14) . . . . ?
C310 Si10 C52 Fe02 -42.0(5) . . . . ?
C310 Si10 C52 C53 63.6(6) . . . . ?
C310 Si10 C52 C14 -135.3(6) . . . . ?
C360 Si16 C16 Fe02 -39.3(2) . . . . ?
C360 Si16 C16 C17 63.6(3) . . . . ?
C360 Si16 C16 C15 -134.52(19) . . . . ?
C360 Si36 C36 Fe02 38(3) . . . . ?
C360 Si36 C36 C35 -63(3) . . . . ?
C360 Si36 C36 C37 136(3) . . . . ?
C220 Si2 C2 Fe01 -36.2(3) . . . . ?
C220 Si2 C2 C1 -134.2(3) . . . . ?
C220 Si2 C2 C3 65.2(3) . . . . ?
C220 Si22 C22 Fe01 40.6(6) . . . . ?
C220 Si22 C22 C21 -67.9(7) . . . . ?
C220 Si22 C22 C23 134.0(5) . . . . ?
C31 C32 C33 Fe02 -57.6(5) . . . . ?
C31 C32 C33 Si33 164.8(6) . . . . ?
C31 C32 C33 C34 1.1(9) . . . . ?
C31 C30 C34 Fe02 60.2(3) . . . . ?
C31 C30 C34 Si34 -168.1(4) . . . . ?
C31 C30 C34 C33 0.8(7) . . . . ?
C330 Si33 C33 Fe02 39.5(7) . . . . ?
C330 Si33 C33 C32 136.9(7) . . . . ?
C330 Si33 C33 C34 -63.0(9) . . . . ?
C330 Si13 C13 Fe02 -37.4(6) . . . . ?
C330 Si13 C13 C12 -131.6(5) . . . . ?
C330 Si13 C13 C14 65.1(9) . . . . ?
C230 Si3 C3 Fe01 -37.6(3) . . . . ?
C230 Si3 C3 C2 -137.8(3) . . . . ?
C230 Si3 C3 C4 60.7(3) . . . . ?
C371 Si17 C17 Fe02 -166.41(16) . . . . ?
C371 Si17 C17 C18 -65.3(2) . . . . ?
C371 Si17 C17 C16 97.2(2) . . . . ?
C361 Si16 C16 Fe02 -164.75(16) . . . . ?
C361 Si16 C16 C17 -61.8(2) . . . . ?
C361 Si16 C16 C15 100.0(2) . . . . ?
C361 Si36 C36 Fe02 162(2) . . . . ?
C361 Si36 C36 C35 61(3) . . . . ?
C361 Si36 C36 C37 -100(3) . . . . ?
Si21 C21 C22 Fe01 -143.1(5) . . . . ?
Si21 C21 C22 Si22 -3.1(10) . . . . ?
Si21 C21 C22 C23 157.0(6) . . . . ?
C280 Si7 C7 Fe01 38.0(2) . . . . ?
C280 Si7 C7 C8 -64.9(3) . . . . ?
C280 Si7 C7 C6 130.9(2) . . . . ?
C281 Si7 C7 Fe01 164.48(18) . . . . ?
C281 Si7 C7 C8 61.6(3) . . . . ?
C281 Si7 C7 C6 -102.7(2) . . . . ?
C33 C32 C31 Fe02 59.1(6) . . . . ?
C33 C32 C31 Si31 -164.0(6) . . . . ?
C33 C32 C31 C30 -0.7(8) . . . . ?
Si22 C22 C23 Fe01 -137.4(5) . . . . ?
Si22 C22 C23 Si23 1.2(10) . . . . ?
Si22 C22 C23 C24 161.6(6) . . . . ?
C231 Si3 C3 Fe01 -162.7(2) . . . . ?
C231 Si3 C3 C2 97.0(3) . . . . ?
C231 Si3 C3 C4 -64.5(3) . . . . ?
C350 Si15 C15 Fe02 -49.7(2) . . . . ?
C350 Si15 C15 C19 -140.25(17) . . . . ?
C350 Si15 C15 C16 62.1(3) . . . . ?
C210 Si1 C1 Fe01 -46.1(3) . . . . ?
C210 Si1 C1 C2 64.2(4) . . . . ?
C210 Si1 C1 C48 -140.2(5) . . . . ?
C210 Si21 C21 Fe01 37.2(7) . . . . ?
C210 Si21 C21 C40 -69.8(13) . . . . ?
C210 Si21 C21 C22 137.7(5) . . . . ?
C221 Si2 C2 Fe01 -161.8(2) . . . . ?
C221 Si2 C2 C1 100.2(3) . . . . ?
C221 Si2 C2 C3 -60.4(3) . . . . ?
C221 Si22 C22 Fe01 163.6(5) . . . . ?
C221 Si22 C22 C21 55.0(7) . . . . ?
C221 Si22 C22 C23 -103.1(6) . . . . ?
C261 Si5 C5 Fe01 169.36(17) . . . . ?
C261 Si5 C5 C9 -96.2(2) . . . . ?
C261 Si5 C5 C6 68.4(3) . . . . ?
C381 Si18 C18 Fe02 -161.6(2) . . . . ?
C381 Si18 C18 C17 91.6(2) . . . . ?
C381 Si18 C18 C19 -60.8(2) . . . . ?
C381 Si38 C38 Fe02 156(3) . . . . ?
C381 Si38 C38 C39 -106(3) . . . . ?
C381 Si38 C38 C37 53(3) . . . . ?
C271 Si6 C6 Fe01 164.0(2) . . . . ?
C271 Si6 C6 C5 -101.0(2) . . . . ?
C271 Si6 C6 C7 58.4(3) . . . . ?
C380 Si18 C18 Fe02 -40.5(3) . . . . ?
C380 Si18 C18 C17 -147.3(2) . . . . ?
C380 Si18 C18 C19 60.3(2) . . . . ?
C380 Si38 C38 Fe02 37(4) . . . . ?
C380 Si38 C38 C39 135(2) . . . . ?
C380 Si38 C38 C37 -67(3) . . . . ?
C211 Si1 C1 Fe01 -170.9(3) . . . . ?
C211 Si1 C1 C2 -60.6(4) . . . . ?
C211 Si1 C1 C48 95.1(5) . . . . ?
C211 Si21 C21 Fe01 156.8(5) . . . . ?
C211 Si21 C21 C40 49.8(13) . . . . ?
C211 Si21 C21 C22 -102.8(6) . . . . ?
C340 Si34 C34 Fe02 37.5(6) . . . . ?
C340 Si34 C34 C33 134.1(6) . . . . ?
C340 Si34 C34 C30 -58.5(6) . . . . ?
C340 Si12 C12 Fe02 -33.0(5) . . . . ?
C340 Si12 C12 C13 68.1(7) . . . . ?
C340 Si12 C12 C53 -128.0(5) . . . . ?
C241 Si4 C4 Fe01 -155.2(3) . . . . ?
C241 Si4 C4 C48 -59.8(5) . . . . ?
C241 Si4 C4 C3 89.9(3) . . . . ?
C351 Si15 C15 Fe02 -173.77(19) . . . . ?
C351 Si15 C15 C19 95.72(19) . . . . ?
C351 Si15 C15 C16 -61.9(3) . . . . ?
C260 Si5 C5 Fe01 43.3(2) . . . . ?
C260 Si5 C5 C9 137.7(2) . . . . ?
C260 Si5 C5 C6 -57.7(3) . . . . ?
C270 Si6 C6 Fe01 34.7(3) . . . . ?
C270 Si6 C6 C5 129.7(2) . . . . ?
C270 Si6 C6 C7 -70.9(3) . . . . ?
C300 Si11 C53 Fe02 -42.0(5) . . . . ?
C300 Si11 C53 C12 59.6(5) . . . . ?
C300 Si11 C53 C52 -139.5(4) . . . . ?
C300 Si30 C30 Fe02 35.2(5) . . . . ?
C300 Si30 C30 C31 -69.7(5) . . . . ?
C300 Si30 C30 C34 132.7(4) . . . . ?
Si24 C24 C23 Fe01 145.0(8) . . . . ?
Si24 C24 C23 Si23 8.3(11) . . . . ?
Si24 C24 C23 C22 -154.2(7) . . . . ?
C240 Si4 C4 Fe01 -33.0(4) . . . . ?
C240 Si4 C4 C48 62.4(5) . . . . ?
C240 Si4 C4 C3 -147.9(3) . . . . ?
Si29 C29 C25 Fe01 132.5(16) . . . . ?
Si29 C29 C25 Si25 -2(3) . . . . ?
Si29 C29 C25 C26 -168.2(14) . . . . ?
Si28 C28 C29 Fe01 132.3(16) . . . . ?
Si28 C28 C29 Si29 -1(3) . . . . ?
Si28 C28 C29 C25 -167.6(14) . . . . ?
Si28 C28 C27 Fe01 -131.5(14) . . . . ?
Si28 C28 C27 Si27 2(3) . . . . ?
Si28 C28 C27 C26 169.8(14) . . . . ?
Si25 C25 C26 Fe01 132.6(13) . . . . ?
Si25 C25 C26 Si26 -4(2) . . . . ?
Si25 C25 C26 C27 -164.6(14) . . . . ?
Si27 C27 C26 Fe01 -131.8(15) . . . . ?
Si27 C27 C26 Si26 6(2) . . . . ?
Si27 C27 C26 C25 165.9(13) . . . . ?
C40 C24 C23 Fe01 -58.5(10) . . . . ?
C40 C24 C23 Si23 164.8(10) . . . . ?
C40 C24 C23 C22 2.3(12) . . . . ?
C40 C21 C22 Fe01 59.2(10) . . . . ?
C40 C21 C22 Si22 -160.7(11) . . . . ?
C40 C21 C22 C23 -0.6(11) . . . . ?
C24 C40 C21 Fe01 62.5(12) . . . . ?
C24 C40 C21 Si21 -153.7(9) . . . . ?
C24 C40 C21 C22 2.1(16) . . . . ?
C21 C40 C24 Fe01 -62.6(12) . . . . ?
C21 C40 C24 Si24 157.6(10) . . . . ?
C21 C40 C24 C23 -2.8(17) . . . . ?
C21 C22 C23 Fe01 59.9(4) . . . . ?
C21 C22 C23 Si23 -161.5(6) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C12 C13 C14 Fe02 61.0(5) . . . . ?
C12 C13 C14 Si14 -164.6(5) . . . . ?
C12 C13 C14 C52 -0.5(9) . . . . ?
C12 C53 C52 Fe02 -58.2(4) . . . . ?
C12 C53 C52 Si10 163.3(5) . . . . ?
C12 C53 C52 C14 -0.3(6) . . . . ?
C13 C12 C53 Fe02 -58.8(5) . . . . ?
C13 C12 C53 Si11 162.8(5) . . . . ?
C13 C12 C53 C52 0.0(7) . . . . ?
C53 C12 C13 Fe02 60.4(4) . . . . ?
C53 C12 C13 Si13 -166.1(6) . . . . ?
C53 C12 C13 C14 0.3(8) . . . . ?
C53 C52 C14 Fe02 -59.6(3) . . . . ?
C53 C52 C14 Si14 163.4(5) . . . . ?
C53 C52 C14 C13 0.5(7) . . . . ?
C121 Si12 C12 Fe02 -161.3(5) . . . . ?
C121 Si12 C12 C13 -60.3(8) . . . . ?
C121 Si12 C12 C53 103.7(6) . . . . ?
C131 Si13 C13 Fe02 -164.7(6) . . . . ?
C131 Si13 C13 C12 101.1(7) . . . . ?
C131 Si13 C13 C14 -62.2(9) . . . . ?
C301 Si30 C30 Fe02 166.1(4) . . . . ?
C301 Si30 C30 C31 61.1(6) . . . . ?
C301 Si30 C30 C34 -96.4(5) . . . . ?
C341 Si34 C34 Fe02 165.0(5) . . . . ?
C341 Si34 C34 C33 -98.4(7) . . . . ?
C341 Si34 C34 C30 69.0(7) . . . . ?
C331 Si33 C33 Fe02 166.3(7) . . . . ?
C331 Si33 C33 C32 -96.3(8) . . . . ?
C331 Si33 C33 C34 63.9(10) . . . . ?
C111 Si11 C53 Fe02 -167.6(5) . . . . ?
C111 Si11 C53 C12 -66.0(7) . . . . ?
C111 Si11 C53 C52 94.9(5) . . . . ?
C101 Si10 C52 Fe02 -171.3(8) . . . . ?
C101 Si10 C52 C53 -65.7(9) . . . . ?
C101 Si10 C52 C14 95.5(9) . . . . ?
C321 Si32 C32 Fe02 170.0(5) . . . . ?
C321 Si32 C32 C31 -97.3(7) . . . . ?
C321 Si32 C32 C33 65.1(8) . . . . ?
C141 Si14 C14 Fe02 -170.0(5) . . . . ?
C141 Si14 C14 C13 96.0(7) . . . . ?
C141 Si14 C14 C52 -64.8(8) . . . . ?
C28 C29 C25 Fe01 -60.3(15) . . . . ?
C28 C29 C25 Si25 165.5(15) . . . . ?
C28 C29 C25 C26 -1(2) . . . . ?
C28 C27 C26 Fe01 59.6(14) . . . . ?
C28 C27 C26 Si26 -163.0(14) . . . . ?
C28 C27 C26 C25 -3(2) . . . . ?
C29 C28 C27 Fe01 60.8(14) . . . . ?
C29 C28 C27 Si27 -165.9(16) . . . . ?
C29 C28 C27 C26 2(2) . . . . ?
C29 C25 C26 Fe01 -60.4(12) . . . . ?
C29 C25 C26 Si26 163.3(14) . . . . ?
C29 C25 C26 C27 2.4(19) . . . . ?
C27 C28 C29 Fe01 -60.7(14) . . . . ?
C27 C28 C29 Si29 166.3(15) . . . . ?
C27 C28 C29 C25 -1(2) . . . . ?
Si35 C35 C39 Fe02 140(2) . . . . ?
Si35 C35 C39 C38 -158(2) . . . . ?
Si35 C35 C36 Fe02 -146(3) . . . . ?
Si35 C35 C36 Si36 -8(5) . . . . ?
Si35 C35 C36 C37 156(3) . . . . ?
Si37 C37 C36 Fe02 135(3) . . . . ?
Si37 C37 C36 Si36 -3(5) . . . . ?
Si37 C37 C36 C35 -168(3) . . . . ?
Si38 C38 C39 Fe02 -137(2) . . . . ?
Si38 C38 C39 C35 162(2) . . . . ?
Si38 C38 C37 Fe02 139(2) . . . . ?
Si38 C38 C37 Si37 6(4) . . . . ?
Si38 C38 C37 C36 -161(3) . . . . ?
C38 C37 C36 Fe02 -58(2) . . . . ?
C38 C37 C36 Si36 163(2) . . . . ?
C38 C37 C36 C35 -1(4) . . . . ?
C39 C35 C36 Fe02 58(2) . . . . ?
C39 C35 C36 Si36 -163(3) . . . . ?
C39 C35 C36 C37 0(4) . . . . ?
C39 C38 C37 Fe02 -58.2(18) . . . . ?
C39 C38 C37 Si37 169(2) . . . . ?
C39 C38 C37 C36 1(3) . . . . ?
C37 C38 C39 Fe02 60(2) . . . . ?
C37 C38 C39 C35 -1(3) . . . . ?
C36 C35 C39 Fe02 -61(2) . . . . ?
C36 C35 C39 C38 0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21212
_database_code_depnum_ccdc_archive 'CCDC 2248061'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H62 Fe Si8'
_chemical_formula_sum            'C28 H62 Fe Si8'
_chemical_formula_weight         679.34
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.4074(6)
_cell_length_b                   35.0636(12)
_cell_length_c                   12.7379(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7774.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9276.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            168102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                18597
_reflns_number_total             19338
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         19338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+10.5213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.976(14)
 0.024(14)
2. Fixed Uiso
 At 1.2 times of:
  All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C54) = Uanis(C59) = Uanis(C26)
4. Others
 Fixed Sof: Si17(0.53) H17(0.53) Si16(0.47) H16(0.47) C54(0.53) H54A(0.53)
 H54B(0.53) H54C(0.53) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5)
 H56A(0.5) H56B(0.5) H56C(0.5) C59(0.47) H59A(0.47) H59B(0.47) H59C(0.47)
5.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), Si3(H3), Si4(H4), Si5(H5), Si6(H6), Si7(H7), Si8(H8),
 Si9(H9), Si10(H10), Si11(H11), Si12(H12), Si13(H13), Si14(H14), Si15(H15),
 Si17(H17), Si16(H16)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73968(3) 0.36162(2) 0.00348(4) 0.01167(11) Uani 1 1 d . . . . .
Fe2 Fe 0.74994(3) 0.60344(2) 0.52233(4) 0.01189(11) Uani 1 1 d . . . . .
Si1 Si 0.81349(6) 0.26733(3) -0.07795(9) 0.0161(2) Uani 1 1 d . . . . .
H1 H 0.840071 0.258291 -0.012956 0.019 Uiso 1 1 calc R U . . .
Si2 Si 0.90786(6) 0.42288(3) 0.03071(9) 0.0165(2) Uani 1 1 d . . . . .
H2 H 0.901410 0.422319 0.108706 0.020 Uiso 1 1 calc R U . . .
Si3 Si 0.92671(6) 0.32559(3) 0.10163(9) 0.0155(2) Uani 1 1 d . . . . .
H3 H 0.947366 0.348757 0.137680 0.019 Uiso 1 1 calc R U . . .
Si4 Si 0.94008(6) 0.64107(3) 0.60111(10) 0.0208(2) Uani 1 1 d . . . . .
H4 H 0.958939 0.653410 0.535192 0.025 Uiso 1 1 calc R U . . .
Si5 Si 0.62869(6) 0.68860(3) 0.48919(10) 0.0199(2) Uani 1 1 d . . . . .
H5 H 0.629039 0.685463 0.411164 0.024 Uiso 1 1 calc R U . . .
Si6 Si 0.73707(7) 0.33235(3) -0.27794(8) 0.0185(2) Uani 1 1 d . . . . .
H6 H 0.723750 0.304639 -0.274373 0.022 Uiso 1 1 calc R U . . .
Si7 Si 0.82508(7) 0.69411(3) 0.41244(10) 0.0202(2) Uani 1 1 d . . . . .
H7 H 0.778844 0.704095 0.374821 0.024 Uiso 1 1 calc R U . . .
Si8 Si 0.80872(7) 0.60608(4) 0.80218(9) 0.0224(2) Uani 1 1 d . . . . .
H8 H 0.864554 0.599482 0.798749 0.027 Uiso 1 1 calc R U . . .
Si9 Si 0.62748(7) 0.28918(3) 0.15462(10) 0.0220(2) Uani 1 1 d . . . . .
H9 H 0.596426 0.276715 0.098189 0.026 Uiso 1 1 calc R U . . .
Si10 Si 0.89463(7) 0.54471(3) 0.37912(10) 0.0226(2) Uani 1 1 d . . . . .
H10 H 0.918924 0.529980 0.437584 0.027 Uiso 1 1 calc R U . . .
Si11 Si 0.73357(7) 0.36341(4) 0.29782(9) 0.0244(2) Uani 1 1 d . . . . .
H11 H 0.732206 0.335976 0.319166 0.029 Uiso 1 1 calc R U . . .
Si12 Si 0.53995(7) 0.33592(4) -0.07176(11) 0.0291(3) Uani 1 1 d . . . . .
H12 H 0.527560 0.356824 -0.122398 0.035 Uiso 1 1 calc R U . . .
Si13 Si 0.74636(9) 0.59431(4) 0.23098(10) 0.0294(3) Uani 1 1 d . . . . .
H13 H 0.802143 0.593257 0.212424 0.035 Uiso 1 1 calc R U . . .
Si14 Si 0.80140(8) 0.50427(4) 0.60698(11) 0.0267(3) Uani 1 1 d . . . . .
H14 H 0.760079 0.498813 0.659404 0.032 Uiso 1 1 calc R U . . .
Si15 Si 0.59689(9) 0.43211(4) -0.07502(15) 0.0405(4) Uani 1 1 d . . . . .
H15 H 0.597428 0.422753 -0.149172 0.049 Uiso 1 1 calc R U . . .
Si17 Si 0.60342(16) 0.53592(8) 0.6135(2) 0.0276(6) Uani 0.53 1 d . . P A 1
H17 H 0.620866 0.538419 0.687942 0.033 Uiso 0.53 1 calc R U P A 1
Si16 Si 0.56726(15) 0.57533(9) 0.3835(2) 0.0241(5) Uani 0.47 1 d . . P B 2
H16 H 0.533205 0.582542 0.443567 0.029 Uiso 0.47 1 calc R U P B 2
C1 C 0.8329(2) 0.63873(10) 0.5909(3) 0.0148(7) Uani 1 1 d . . . . .
C2 C 0.8092(2) 0.32050(10) -0.0699(3) 0.0135(7) Uani 1 1 d . . . . .
C3 C 0.7783(2) 0.34647(10) -0.1474(3) 0.0137(7) Uani 1 1 d . . . . .
C4 C 0.7045(2) 0.63695(11) 0.6421(3) 0.0170(7) Uani 1 1 d . . . . .
C5 C 0.7800(2) 0.62454(11) 0.6705(3) 0.0172(7) Uani 1 1 d . . . . .
C6 C 0.6571(2) 0.33726(11) 0.1038(3) 0.0183(8) Uani 1 1 d . . . . .
C7 C 0.8536(2) 0.34310(10) 0.0052(3) 0.0135(7) Uani 1 1 d . . . . .
C8 C 0.8493(2) 0.38299(10) -0.0277(3) 0.0141(7) Uani 1 1 d . . . . .
C9 C 0.8030(2) 0.38427(11) -0.1213(3) 0.0154(7) Uani 1 1 d . . . . .
C10 C 0.7883(2) 0.66003(10) 0.5146(3) 0.0158(7) Uani 1 1 d . . . . .
C11 C 0.7082(2) 0.65877(11) 0.5467(3) 0.0161(7) Uani 1 1 d . . . . .
C12 C 0.8757(3) 0.25355(12) -0.1912(4) 0.0229(8) Uani 1 1 d . . . . .
H12A H 0.880507 0.225721 -0.193715 0.034 Uiso 1 1 calc R U . . .
H12B H 0.926651 0.264990 -0.182612 0.034 Uiso 1 1 calc R U . . .
H12C H 0.852482 0.262707 -0.256580 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6995(2) 0.36637(12) 0.1589(3) 0.0194(8) Uani 1 1 d . . . . .
C14 C 0.6673(2) 0.57543(13) 0.4307(3) 0.0221(8) Uani 1 1 d . . . . .
C15 C 0.7645(2) 0.54417(11) 0.5224(3) 0.0200(8) Uani 1 1 d . . . . .
C16 C 0.6838(2) 0.55386(11) 0.5235(3) 0.0214(8) Uani 1 1 d . . . . .
C17 C 1.0079(2) 0.30559(13) 0.0227(4) 0.0245(8) Uani 1 1 d . . . . .
H17A H 0.992618 0.281007 -0.007284 0.037 Uiso 1 1 calc R U . . .
H17B H 1.052792 0.301971 0.068161 0.037 Uiso 1 1 calc R U . . .
H17C H 1.020981 0.323322 -0.034017 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9960(3) 0.59595(13) 0.6173(4) 0.0272(9) Uani 1 1 d . . . . .
H18A H 0.992837 0.587432 0.690468 0.041 Uiso 1 1 calc R U . . .
H18B H 1.049909 0.600534 0.598815 0.041 Uiso 1 1 calc R U . . .
H18C H 0.974747 0.576243 0.571201 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7377(2) 0.58002(11) 0.3716(3) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.6209(2) 0.35460(11) 0.0128(4) 0.0199(8) Uani 1 1 d . . . . .
C21 C 0.6406(2) 0.39475(12) 0.0117(4) 0.0215(8) Uani 1 1 d . . . . .
C22 C 0.6888(2) 0.40160(11) 0.1023(4) 0.0211(8) Uani 1 1 d . . . . .
C23 C 0.7893(3) 0.41845(12) -0.1888(3) 0.0223(8) Uani 1 1 d . . . . .
H23A H 0.743934 0.414106 -0.232818 0.033 Uiso 1 1 calc R U . . .
H23B H 0.834174 0.422823 -0.233700 0.033 Uiso 1 1 calc R U . . .
H23C H 0.780749 0.440845 -0.144297 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9662(3) 0.58136(15) 0.3380(4) 0.0342(11) Uani 1 1 d . . . . .
H24A H 0.951588 0.591710 0.269326 0.051 Uiso 1 1 calc R U . . .
H24B H 1.017137 0.569638 0.333109 0.051 Uiso 1 1 calc R U . . .
H24C H 0.967328 0.601997 0.389825 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5620(3) 0.29705(15) 0.2683(4) 0.0284(10) Uani 1 1 d . . . . .
H25A H 0.590359 0.309513 0.325283 0.043 Uiso 1 1 calc R U . . .
H25B H 0.542177 0.272464 0.292911 0.043 Uiso 1 1 calc R U . . .
H25C H 0.519072 0.313317 0.246644 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6345(3) 0.63083(14) 0.7103(4) 0.0284(8) Uani 1 1 d . . . . .
H26A H 0.590586 0.623833 0.666151 0.043 Uiso 1 1 calc R U . . .
H26B H 0.622737 0.654389 0.748488 0.043 Uiso 1 1 calc R U . . .
H26C H 0.644714 0.610290 0.760611 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8310(3) 0.38221(15) 0.3293(4) 0.0287(10) Uani 1 1 d . . . . .
H27A H 0.868880 0.370651 0.282071 0.043 Uiso 1 1 calc R U . . .
H27B H 0.843996 0.375892 0.402153 0.043 Uiso 1 1 calc R U . . .
H27C H 0.831500 0.409965 0.320327 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8924(3) 0.67702(15) 0.3091(4) 0.0314(10) Uani 1 1 d . . . . .
H28A H 0.943099 0.672592 0.340144 0.047 Uiso 1 1 calc R U . . .
H28B H 0.896483 0.696299 0.253729 0.047 Uiso 1 1 calc R U . . .
H28C H 0.872908 0.653161 0.279136 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7978(2) 0.56047(12) 0.4282(3) 0.0192(8) Uani 1 1 d . . . . .
C30 C 0.8699(3) 0.73596(13) 0.4798(5) 0.0333(11) Uani 1 1 d . . . . .
H30A H 0.835323 0.745223 0.534943 0.050 Uiso 1 1 calc R U . . .
H30B H 0.878824 0.756340 0.428577 0.050 Uiso 1 1 calc R U . . .
H30C H 0.918868 0.728255 0.511118 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8132(3) 0.33830(14) -0.3798(3) 0.0264(9) Uani 1 1 d . . . . .
H31A H 0.826562 0.365353 -0.386091 0.040 Uiso 1 1 calc R U . . .
H31B H 0.794200 0.328901 -0.447409 0.040 Uiso 1 1 calc R U . . .
H31C H 0.858916 0.323754 -0.359306 0.040 Uiso 1 1 calc R U . . .
C32 C 0.8859(3) 0.47230(12) -0.0170(4) 0.0285(10) Uani 1 1 d . . . . .
H32A H 0.896288 0.473907 -0.092478 0.043 Uiso 1 1 calc R U . . .
H32B H 0.918221 0.490697 0.020436 0.043 Uiso 1 1 calc R U . . .
H32C H 0.831661 0.478111 -0.003877 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7035(3) 0.25473(13) 0.1936(4) 0.0270(9) Uani 1 1 d . . . . .
H33A H 0.742294 0.253181 0.137983 0.041 Uiso 1 1 calc R U . . .
H33B H 0.680556 0.229526 0.204513 0.041 Uiso 1 1 calc R U . . .
H33C H 0.727793 0.263342 0.258852 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8979(3) 0.29190(13) 0.2076(3) 0.0235(8) Uani 1 1 d . . . . .
H34A H 0.850113 0.300781 0.240120 0.035 Uiso 1 1 calc R U . . .
H34B H 0.938505 0.290726 0.260781 0.035 Uiso 1 1 calc R U . . .
H34C H 0.889901 0.266463 0.177644 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7211(3) 0.24059(12) -0.0867(4) 0.0235(8) Uani 1 1 d . . . . .
H35A H 0.702226 0.241277 -0.159163 0.035 Uiso 1 1 calc R U . . .
H35B H 0.683121 0.252398 -0.040144 0.035 Uiso 1 1 calc R U . . .
H35C H 0.729435 0.214056 -0.065423 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7975(3) 0.64535(16) 0.9001(4) 0.0356(11) Uani 1 1 d . . . . .
H36A H 0.825927 0.667864 0.876096 0.053 Uiso 1 1 calc R U . . .
H36B H 0.817836 0.637036 0.968078 0.053 Uiso 1 1 calc R U . . .
H36C H 0.743008 0.651757 0.907371 0.053 Uiso 1 1 calc R U . . .
C37 C 1.0118(3) 0.41555(14) -0.0005(4) 0.0329(11) Uani 1 1 d . . . . .
H37A H 1.028990 0.391211 0.029150 0.049 Uiso 1 1 calc R U . . .
H37B H 1.042031 0.436390 0.029861 0.049 Uiso 1 1 calc R U . . .
H37C H 1.018825 0.415208 -0.076811 0.049 Uiso 1 1 calc R U . . .
C38 C 0.8916(3) 0.51002(15) 0.6832(4) 0.0322(10) Uani 1 1 d . . . . .
H38A H 0.934779 0.513547 0.634851 0.048 Uiso 1 1 calc R U . . .
H38B H 0.900336 0.487194 0.725991 0.048 Uiso 1 1 calc R U . . .
H38C H 0.887237 0.532355 0.729100 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8795(3) 0.51018(14) 0.2692(4) 0.0339(11) Uani 1 1 d . . . . .
H39A H 0.857728 0.523597 0.208609 0.051 Uiso 1 1 calc R U . . .
H39B H 0.844056 0.490092 0.291849 0.051 Uiso 1 1 calc R U . . .
H39C H 0.928822 0.498756 0.249460 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4527(3) 0.33022(18) 0.0128(5) 0.0394(12) Uani 1 1 d . . . . .
H40A H 0.408447 0.323626 -0.031232 0.059 Uiso 1 1 calc R U . . .
H40B H 0.442358 0.354185 0.049764 0.059 Uiso 1 1 calc R U . . .
H40C H 0.461533 0.309852 0.064077 0.059 Uiso 1 1 calc R U . . .
C41 C 0.5299(3) 0.67806(16) 0.5391(4) 0.0315(10) Uani 1 1 d . . . . .
H41A H 0.518099 0.651033 0.527770 0.047 Uiso 1 1 calc R U . . .
H41B H 0.492428 0.693787 0.501266 0.047 Uiso 1 1 calc R U . . .
H41C H 0.527264 0.683825 0.614252 0.047 Uiso 1 1 calc R U . . .
C42 C 0.9645(3) 0.67430(16) 0.7118(5) 0.0362(12) Uani 1 1 d . . . . .
H42A H 0.935619 0.698116 0.703651 0.054 Uiso 1 1 calc R U . . .
H42B H 1.019664 0.679797 0.710729 0.054 Uiso 1 1 calc R U . . .
H42C H 0.950863 0.662327 0.778785 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5514(3) 0.29225(16) -0.1518(4) 0.0349(11) Uani 1 1 d . . . . .
H43A H 0.557464 0.270154 -0.105465 0.052 Uiso 1 1 calc R U . . .
H43B H 0.597015 0.294743 -0.196468 0.052 Uiso 1 1 calc R U . . .
H43C H 0.505882 0.288732 -0.196020 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6471(3) 0.73963(13) 0.5210(5) 0.0337(11) Uani 1 1 d . . . . .
H44A H 0.652432 0.742582 0.597186 0.051 Uiso 1 1 calc R U . . .
H44B H 0.604043 0.755203 0.496168 0.051 Uiso 1 1 calc R U . . .
H44C H 0.694533 0.747953 0.486481 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6616(3) 0.38946(17) 0.3795(4) 0.0366(12) Uani 1 1 d . . . . .
H45A H 0.659022 0.416145 0.356822 0.055 Uiso 1 1 calc R U . . .
H45B H 0.676857 0.388343 0.453431 0.055 Uiso 1 1 calc R U . . .
H45C H 0.610988 0.377570 0.370957 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6510(3) 0.35838(15) -0.3268(4) 0.0293(10) Uani 1 1 d . . . . .
H46A H 0.612807 0.360223 -0.270422 0.044 Uiso 1 1 calc R U . . .
H46B H 0.628808 0.344563 -0.386388 0.044 Uiso 1 1 calc R U . . .
H46C H 0.665958 0.384062 -0.349175 0.044 Uiso 1 1 calc R U . . .
C47 C 0.8085(3) 0.46098(12) 0.5218(4) 0.0326(10) Uani 1 1 d . . . . .
H47A H 0.761053 0.458159 0.481141 0.049 Uiso 1 1 calc R U . . .
H47B H 0.815979 0.438373 0.565898 0.049 Uiso 1 1 calc R U . . .
H47C H 0.852145 0.463724 0.473855 0.049 Uiso 1 1 calc R U . . .
C48 C 0.7173(3) 0.43916(13) 0.1407(5) 0.0350(12) Uani 1 1 d . . . . .
H48A H 0.759336 0.435106 0.190600 0.052 Uiso 1 1 calc R U . . .
H48B H 0.675357 0.452849 0.175496 0.052 Uiso 1 1 calc R U . . .
H48C H 0.735964 0.454242 0.081104 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7569(4) 0.56373(15) 0.8556(4) 0.0366(11) Uani 1 1 d . . . . .
H49A H 0.783156 0.554681 0.919007 0.055 Uiso 1 1 calc R U . . .
H49B H 0.756461 0.543383 0.802878 0.055 Uiso 1 1 calc R U . . .
H49C H 0.704039 0.570867 0.873081 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7104(4) 0.64264(16) 0.1923(4) 0.0419(13) Uani 1 1 d . . . . .
H50A H 0.655476 0.644541 0.208184 0.063 Uiso 1 1 calc R U . . .
H50B H 0.718544 0.646465 0.116927 0.063 Uiso 1 1 calc R U . . .
H50C H 0.738472 0.662223 0.231649 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6435(4) 0.48009(16) -0.0701(6) 0.0510(16) Uani 1 1 d . . . . .
H51A H 0.614960 0.497869 -0.114866 0.077 Uiso 1 1 calc R U . . .
H51B H 0.696536 0.478085 -0.095108 0.077 Uiso 1 1 calc R U . . .
H51C H 0.643308 0.489489 0.002400 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6969(5) 0.55674(19) 0.1524(5) 0.0548(19) Uani 1 1 d . . . . .
H52A H 0.721742 0.532071 0.164730 0.082 Uiso 1 1 calc R U . . .
H52B H 0.700075 0.563155 0.077631 0.082 Uiso 1 1 calc R U . . .
H52C H 0.642828 0.555267 0.173509 0.082 Uiso 1 1 calc R U . . .
C53 C 0.4955(4) 0.4388(2) -0.0328(9) 0.072(3) Uani 1 1 d . . . . .
H53A H 0.469138 0.414073 -0.032917 0.109 Uiso 1 1 calc R U . . .
H53B H 0.469541 0.456175 -0.081423 0.109 Uiso 1 1 calc R U . . .
H53C H 0.494431 0.449557 0.038141 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5874(6) 0.5938(3) 0.3932(8) 0.0284(8) Uani 0.53 1 d . . P B 1
H54A H 0.554230 0.597870 0.454346 0.043 Uiso 0.53 1 calc R U P B 1
H54B H 0.561921 0.576381 0.344006 0.043 Uiso 0.53 1 calc R U P B 1
H54C H 0.597206 0.618201 0.358413 0.043 Uiso 0.53 1 calc R U P B 1
C57 C 0.5056(5) 0.5570(3) 0.6020(10) 0.034(2) Uani 0.5 1 d . . P A 1
H57A H 0.480246 0.547035 0.539026 0.051 Uiso 0.5 1 calc R U P A 1
H57B H 0.509685 0.584828 0.596847 0.051 Uiso 0.5 1 calc R U P A 1
H57C H 0.475256 0.550287 0.664156 0.051 Uiso 0.5 1 calc R U P A 1
C58 C 0.5913(6) 0.4831(3) 0.5822(12) 0.044(3) Uani 0.5 1 d . . P A 1
H58A H 0.542398 0.474071 0.611085 0.065 Uiso 0.5 1 calc R U P A 1
H58B H 0.633675 0.468701 0.613596 0.065 Uiso 0.5 1 calc R U P A 1
H58C H 0.591539 0.479494 0.505958 0.065 Uiso 0.5 1 calc R U P A 1
C55 C 0.5412(6) 0.5251(3) 0.3410(10) 0.040(3) Uani 0.5 1 d . . P B 2
H55A H 0.579241 0.515874 0.290399 0.060 Uiso 0.5 1 calc R U P B 2
H55B H 0.490235 0.525270 0.308302 0.060 Uiso 0.5 1 calc R U P B 2
H55C H 0.540590 0.508304 0.402471 0.060 Uiso 0.5 1 calc R U P B 2
C56 C 0.5451(6) 0.6074(3) 0.2716(9) 0.038(2) Uani 0.5 1 d . . P B 2
H56A H 0.548758 0.634039 0.294609 0.057 Uiso 0.5 1 calc R U P B 2
H56B H 0.492935 0.602304 0.246304 0.057 Uiso 0.5 1 calc R U P B 2
H56C H 0.581906 0.602898 0.214708 0.057 Uiso 0.5 1 calc R U P B 2
C59 C 0.6311(8) 0.5376(4) 0.6012(11) 0.0284(8) Uani 0.47 1 d . . P A 2
H59A H 0.658819 0.533034 0.666979 0.043 Uiso 0.47 1 calc R U P A 2
H59B H 0.610344 0.513511 0.574742 0.043 Uiso 0.47 1 calc R U P A 2
H59C H 0.588870 0.555538 0.613978 0.043 Uiso 0.47 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.102(4) . ?
Fe1 C3 2.105(4) . ?
Fe1 C6 2.105(4) . ?
Fe1 C7 2.087(4) . ?
Fe1 C8 2.089(4) . ?
Fe1 C9 2.091(4) . ?
Fe1 C13 2.106(4) . ?
Fe1 C20 2.086(4) . ?
Fe1 C21 2.082(4) . ?
Fe1 C22 2.081(4) . ?
Fe2 C1 2.093(4) . ?
Fe2 C4 2.082(4) . ?
Fe2 C5 2.094(4) . ?
Fe2 C10 2.096(4) . ?
Fe2 C11 2.095(4) . ?
Fe2 C14 2.097(4) . ?
Fe2 C15 2.094(4) . ?
Fe2 C16 2.085(4) . ?
Fe2 C19 2.099(4) . ?
Fe2 C29 2.098(4) . ?
Si1 H1 1.0000 . ?
Si1 C2 1.869(4) . ?
Si1 C12 1.867(4) . ?
Si1 C35 1.865(4) . ?
Si2 H2 1.0000 . ?
Si2 C8 1.883(4) . ?
Si2 C32 1.876(5) . ?
Si2 C37 1.870(5) . ?
Si3 H3 1.0000 . ?
Si3 C7 1.872(4) . ?
Si3 C17 1.871(4) . ?
Si3 C34 1.863(4) . ?
Si4 H4 1.0000 . ?
Si4 C1 1.871(4) . ?
Si4 C18 1.869(5) . ?
Si4 C42 1.878(5) . ?
Si5 H5 1.0000 . ?
Si5 C11 1.883(4) . ?
Si5 C41 1.871(5) . ?
Si5 C44 1.862(5) . ?
Si6 H6 1.0000 . ?
Si6 C3 1.877(4) . ?
Si6 C31 1.866(5) . ?
Si6 C46 1.862(5) . ?
Si7 H7 1.0000 . ?
Si7 C10 1.879(4) . ?
Si7 C28 1.861(5) . ?
Si7 C30 1.870(5) . ?
Si8 H8 1.0000 . ?
Si8 C5 1.866(4) . ?
Si8 C36 1.868(5) . ?
Si8 C49 1.866(6) . ?
Si9 H9 1.0000 . ?
Si9 C6 1.878(4) . ?
Si9 C25 1.864(5) . ?
Si9 C33 1.859(5) . ?
Si10 H10 1.0000 . ?
Si10 C24 1.865(5) . ?
Si10 C29 1.881(4) . ?
Si10 C39 1.870(5) . ?
Si11 H11 1.0000 . ?
Si11 C13 1.869(4) . ?
Si11 C27 1.864(5) . ?
Si11 C45 1.867(5) . ?
Si12 H12 1.0000 . ?
Si12 C20 1.890(4) . ?
Si12 C40 1.873(5) . ?
Si12 C43 1.851(6) . ?
Si13 H13 1.0000 . ?
Si13 C19 1.866(4) . ?
Si13 C50 1.872(6) . ?
Si13 C52 1.865(6) . ?
Si14 H14 1.0000 . ?
Si14 C15 1.879(4) . ?
Si14 C38 1.857(5) . ?
Si14 C47 1.869(5) . ?
Si15 H15 1.0000 . ?
Si15 C21 1.875(4) . ?
Si15 C51 1.869(6) . ?
Si15 C53 1.859(7) . ?
Si17 H17 1.0000 . ?
Si17 C16 1.915(5) . ?
Si17 C57 1.863(10) . ?
Si17 C58 1.905(10) . ?
Si16 H16 1.0000 . ?
Si16 C14 1.842(5) . ?
Si16 C55 1.897(11) . ?
Si16 C56 1.857(11) . ?
C1 C5 1.457(5) . ?
C1 C10 1.451(5) . ?
C2 C3 1.447(5) . ?
C2 C7 1.463(5) . ?
C3 C9 1.433(5) . ?
C4 C5 1.432(5) . ?
C4 C11 1.437(5) . ?
C4 C26 1.512(6) . ?
C6 C13 1.443(6) . ?
C6 C20 1.453(6) . ?
C7 C8 1.462(5) . ?
C8 C9 1.440(5) . ?
C9 C23 1.495(5) . ?
C10 C11 1.455(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C22 1.443(6) . ?
C14 C16 1.433(6) . ?
C14 C19 1.447(6) . ?
C14 C54 1.605(10) . ?
C15 C16 1.446(6) . ?
C15 C29 1.449(6) . ?
C16 C59 1.464(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C29 1.444(6) . ?
C20 C21 1.449(6) . ?
C21 C22 1.447(6) . ?
C22 C48 1.490(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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 C3 40.25(14) . . ?
C2 Fe1 C6 112.65(15) . . ?
C2 Fe1 C13 131.54(16) . . ?
C3 Fe1 C13 169.91(15) . . ?
C6 Fe1 C3 132.10(15) . . ?
C6 Fe1 C13 40.07(16) . . ?
C7 Fe1 C2 40.88(13) . . ?
C7 Fe1 C3 68.13(15) . . ?
C7 Fe1 C6 121.10(15) . . ?
C7 Fe1 C8 40.99(14) . . ?
C7 Fe1 C9 67.97(15) . . ?
C7 Fe1 C13 109.26(16) . . ?
C8 Fe1 C2 68.61(14) . . ?
C8 Fe1 C3 67.97(14) . . ?
C8 Fe1 C6 152.29(16) . . ?
C8 Fe1 C9 40.30(15) . . ?
C8 Fe1 C13 116.97(15) . . ?
C9 Fe1 C2 67.59(14) . . ?
C9 Fe1 C3 39.93(14) . . ?
C9 Fe1 C6 167.38(16) . . ?
C9 Fe1 C13 149.26(15) . . ?
C20 Fe1 C2 121.02(15) . . ?
C20 Fe1 C3 109.81(16) . . ?
C20 Fe1 C6 40.56(16) . . ?
C20 Fe1 C7 154.80(15) . . ?
C20 Fe1 C8 163.57(15) . . ?
C20 Fe1 C9 127.65(16) . . ?
C20 Fe1 C13 68.10(17) . . ?
C21 Fe1 C2 151.89(16) . . ?
C21 Fe1 C3 116.83(16) . . ?
C21 Fe1 C6 68.28(16) . . ?
C21 Fe1 C7 163.80(15) . . ?
C21 Fe1 C8 124.51(15) . . ?
C21 Fe1 C9 105.26(16) . . ?
C21 Fe1 C13 68.53(17) . . ?
C21 Fe1 C20 40.68(15) . . ?
C22 Fe1 C2 167.37(17) . . ?
C22 Fe1 C3 149.11(16) . . ?
C22 Fe1 C6 67.39(16) . . ?
C22 Fe1 C7 127.41(16) . . ?
C22 Fe1 C8 105.20(15) . . ?
C22 Fe1 C9 115.36(15) . . ?
C22 Fe1 C13 40.30(16) . . ?
C22 Fe1 C20 67.87(16) . . ?
C22 Fe1 C21 40.68(18) . . ?
C1 Fe2 C5 40.74(15) . . ?
C1 Fe2 C10 40.54(15) . . ?
C1 Fe2 C11 68.30(15) . . ?
C1 Fe2 C14 169.33(16) . . ?
C1 Fe2 C15 120.18(16) . . ?
C1 Fe2 C19 133.07(15) . . ?
C1 Fe2 C29 112.89(15) . . ?
C4 Fe2 C1 67.86(15) . . ?
C4 Fe2 C5 40.12(14) . . ?
C4 Fe2 C10 67.77(15) . . ?
C4 Fe2 C11 40.25(15) . . ?
C4 Fe2 C14 114.31(17) . . ?
C4 Fe2 C15 127.30(16) . . ?
C4 Fe2 C16 104.79(17) . . ?
C4 Fe2 C19 148.47(16) . . ?
C4 Fe2 C29 167.16(16) . . ?
C5 Fe2 C10 68.19(16) . . ?
C5 Fe2 C11 68.05(15) . . ?
C5 Fe2 C14 147.05(17) . . ?
C5 Fe2 C19 171.16(16) . . ?
C5 Fe2 C29 132.02(16) . . ?
C10 Fe2 C14 129.48(17) . . ?
C10 Fe2 C19 111.07(16) . . ?
C10 Fe2 C29 121.76(16) . . ?
C11 Fe2 C10 40.62(14) . . ?
C11 Fe2 C14 106.16(17) . . ?
C11 Fe2 C19 117.56(16) . . ?
C11 Fe2 C29 152.58(16) . . ?
C14 Fe2 C19 40.33(16) . . ?
C14 Fe2 C29 67.52(17) . . ?
C15 Fe2 C5 108.65(16) . . ?
C15 Fe2 C10 154.28(16) . . ?
C15 Fe2 C11 164.01(16) . . ?
C15 Fe2 C14 67.58(17) . . ?
C15 Fe2 C19 67.94(16) . . ?
C15 Fe2 C29 40.46(16) . . ?
C16 Fe2 C1 150.57(17) . . ?
C16 Fe2 C5 115.23(17) . . ?
C16 Fe2 C10 164.93(16) . . ?
C16 Fe2 C11 125.41(17) . . ?
C16 Fe2 C14 40.07(17) . . ?
C16 Fe2 C15 40.49(17) . . ?
C16 Fe2 C19 67.94(16) . . ?
C16 Fe2 C29 67.94(17) . . ?
C29 Fe2 C19 40.24(16) . . ?
C2 Si1 H1 106.8 . . ?
C12 Si1 H1 106.8 . . ?
C12 Si1 C2 108.90(18) . . ?
C35 Si1 H1 106.8 . . ?
C35 Si1 C2 118.08(19) . . ?
C35 Si1 C12 108.9(2) . . ?
C8 Si2 H2 108.5 . . ?
C32 Si2 H2 108.5 . . ?
C32 Si2 C8 116.6(2) . . ?
C37 Si2 H2 108.5 . . ?
C37 Si2 C8 109.7(2) . . ?
C37 Si2 C32 104.8(2) . . ?
C7 Si3 H3 106.2 . . ?
C17 Si3 H3 106.2 . . ?
C17 Si3 C7 106.51(19) . . ?
C34 Si3 H3 106.2 . . ?
C34 Si3 C7 120.04(18) . . ?
C34 Si3 C17 110.8(2) . . ?
C1 Si4 H4 106.7 . . ?
C1 Si4 C42 107.7(2) . . ?
C18 Si4 H4 106.7 . . ?
C18 Si4 C1 119.34(19) . . ?
C18 Si4 C42 108.9(2) . . ?
C42 Si4 H4 106.7 . . ?
C11 Si5 H5 108.7 . . ?
C41 Si5 H5 108.7 . . ?
C41 Si5 C11 115.7(2) . . ?
C44 Si5 H5 108.7 . . ?
C44 Si5 C11 108.8(2) . . ?
C44 Si5 C41 105.9(2) . . ?
C3 Si6 H6 107.7 . . ?
C31 Si6 H6 107.7 . . ?
C31 Si6 C3 108.32(19) . . ?
C46 Si6 H6 107.7 . . ?
C46 Si6 C3 118.3(2) . . ?
C46 Si6 C31 106.6(2) . . ?
C10 Si7 H7 106.3 . . ?
C28 Si7 H7 106.3 . . ?
C28 Si7 C10 119.9(2) . . ?
C28 Si7 C30 108.4(2) . . ?
C30 Si7 H7 106.3 . . ?
C30 Si7 C10 108.9(2) . . ?
C5 Si8 H8 107.5 . . ?
C5 Si8 C36 108.5(2) . . ?
C5 Si8 C49 118.3(2) . . ?
C36 Si8 H8 107.5 . . ?
C49 Si8 H8 107.5 . . ?
C49 Si8 C36 107.0(3) . . ?
C6 Si9 H9 107.0 . . ?
C25 Si9 H9 107.0 . . ?
C25 Si9 C6 107.6(2) . . ?
C33 Si9 H9 107.0 . . ?
C33 Si9 C6 118.68(19) . . ?
C33 Si9 C25 108.9(2) . . ?
C24 Si10 H10 106.4 . . ?
C24 Si10 C29 119.3(2) . . ?
C24 Si10 C39 109.3(3) . . ?
C29 Si10 H10 106.4 . . ?
C39 Si10 H10 106.4 . . ?
C39 Si10 C29 108.3(2) . . ?
C13 Si11 H11 107.7 . . ?
C27 Si11 H11 107.7 . . ?
C27 Si11 C13 118.2(2) . . ?
C27 Si11 C45 108.6(2) . . ?
C45 Si11 H11 107.7 . . ?
C45 Si11 C13 106.7(2) . . ?
C20 Si12 H12 105.9 . . ?
C40 Si12 H12 105.9 . . ?
C40 Si12 C20 108.3(2) . . ?
C43 Si12 H12 105.9 . . ?
C43 Si12 C20 121.4(2) . . ?
C43 Si12 C40 108.4(3) . . ?
C19 Si13 H13 107.2 . . ?
C19 Si13 C50 117.9(2) . . ?
C50 Si13 H13 107.2 . . ?
C52 Si13 H13 107.2 . . ?
C52 Si13 C19 106.8(2) . . ?
C52 Si13 C50 110.1(3) . . ?
C15 Si14 H14 106.2 . . ?
C38 Si14 H14 106.2 . . ?
C38 Si14 C15 120.5(2) . . ?
C38 Si14 C47 109.6(2) . . ?
C47 Si14 H14 106.2 . . ?
C47 Si14 C15 107.1(2) . . ?
C21 Si15 H15 108.9 . . ?
C51 Si15 H15 108.9 . . ?
C51 Si15 C21 115.7(3) . . ?
C53 Si15 H15 108.9 . . ?
C53 Si15 C21 107.6(3) . . ?
C53 Si15 C51 106.8(3) . . ?
C16 Si17 H17 108.5 . . ?
C57 Si17 H17 108.5 . . ?
C57 Si17 C16 119.4(4) . . ?
C57 Si17 C58 105.5(5) . . ?
C58 Si17 H17 108.5 . . ?
C58 Si17 C16 106.0(4) . . ?
C14 Si16 H16 108.1 . . ?
C14 Si16 C55 108.7(4) . . ?
C14 Si16 C56 116.5(4) . . ?
C55 Si16 H16 108.1 . . ?
C56 Si16 H16 108.1 . . ?
C56 Si16 C55 107.1(6) . . ?
Si4 C1 Fe2 138.0(2) . . ?
C5 C1 Fe2 69.7(2) . . ?
C5 C1 Si4 126.6(3) . . ?
C10 C1 Fe2 69.8(2) . . ?
C10 C1 Si4 123.9(3) . . ?
C10 C1 C5 107.7(3) . . ?
Si1 C2 Fe1 137.0(2) . . ?
C3 C2 Fe1 70.0(2) . . ?
C3 C2 Si1 127.2(3) . . ?
C3 C2 C7 107.6(3) . . ?
C7 C2 Fe1 69.0(2) . . ?
C7 C2 Si1 123.7(3) . . ?
Si6 C3 Fe1 138.9(2) . . ?
C2 C3 Fe1 69.8(2) . . ?
C2 C3 Si6 125.5(3) . . ?
C9 C3 Fe1 69.5(2) . . ?
C9 C3 Si6 124.4(3) . . ?
C9 C3 C2 108.2(3) . . ?
C5 C4 Fe2 70.4(2) . . ?
C5 C4 C11 109.5(3) . . ?
C5 C4 C26 123.5(4) . . ?
C11 C4 Fe2 70.4(2) . . ?
C11 C4 C26 126.7(4) . . ?
C26 C4 Fe2 130.4(3) . . ?
Si8 C5 Fe2 139.0(2) . . ?
C1 C5 Fe2 69.6(2) . . ?
C1 C5 Si8 125.1(3) . . ?
C4 C5 Fe2 69.5(2) . . ?
C4 C5 Si8 125.3(3) . . ?
C4 C5 C1 107.5(3) . . ?
Si9 C6 Fe1 139.5(2) . . ?
C13 C6 Fe1 70.0(2) . . ?
C13 C6 Si9 127.4(3) . . ?
C13 C6 C20 108.3(3) . . ?
C20 C6 Fe1 69.0(2) . . ?
C20 C6 Si9 122.1(3) . . ?
Si3 C7 Fe1 139.0(2) . . ?
C2 C7 Fe1 70.1(2) . . ?
C2 C7 Si3 127.6(3) . . ?
C8 C7 Fe1 69.6(2) . . ?
C8 C7 Si3 122.5(3) . . ?
C8 C7 C2 107.7(3) . . ?
Si2 C8 Fe1 133.3(2) . . ?
C7 C8 Fe1 69.4(2) . . ?
C7 C8 Si2 124.7(3) . . ?
C9 C8 Fe1 69.9(2) . . ?
C9 C8 Si2 127.4(3) . . ?
C9 C8 C7 107.2(3) . . ?
C3 C9 Fe1 70.6(2) . . ?
C3 C9 C8 109.4(3) . . ?
C3 C9 C23 124.0(4) . . ?
C8 C9 Fe1 69.8(2) . . ?
C8 C9 C23 126.2(3) . . ?
C23 C9 Fe1 131.1(3) . . ?
Si7 C10 Fe2 138.0(2) . . ?
C1 C10 Fe2 69.6(2) . . ?
C1 C10 Si7 127.5(3) . . ?
C1 C10 C11 108.0(3) . . ?
C11 C10 Fe2 69.7(2) . . ?
C11 C10 Si7 122.7(3) . . ?
Si5 C11 Fe2 135.4(2) . . ?
C4 C11 Fe2 69.4(2) . . ?
C4 C11 Si5 126.3(3) . . ?
C4 C11 C10 107.3(3) . . ?
C10 C11 Fe2 69.7(2) . . ?
C10 C11 Si5 125.3(3) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si11 C13 Fe1 141.3(2) . . ?
C6 C13 Fe1 69.9(2) . . ?
C6 C13 Si11 125.7(3) . . ?
C6 C13 C22 107.2(4) . . ?
C22 C13 Fe1 68.9(2) . . ?
C22 C13 Si11 124.2(3) . . ?
Si16 C14 Fe2 146.2(3) . . ?
C16 C14 Fe2 69.5(2) . . ?
C16 C14 Si16 117.2(3) . . ?
C16 C14 C19 108.6(4) . . ?
C16 C14 C54 129.1(5) . . ?
C19 C14 Fe2 69.9(2) . . ?
C19 C14 Si16 129.1(3) . . ?
C19 C14 C54 122.3(5) . . ?
C54 C14 Fe2 124.9(5) . . ?
Si14 C15 Fe2 141.4(2) . . ?
C16 C15 Fe2 69.4(2) . . ?
C16 C15 Si14 120.1(3) . . ?
C16 C15 C29 107.7(4) . . ?
C29 C15 Fe2 69.9(2) . . ?
C29 C15 Si14 129.2(3) . . ?
Si17 C16 Fe2 133.0(2) . . ?
C14 C16 Fe2 70.4(2) . . ?
C14 C16 Si17 121.4(3) . . ?
C14 C16 C15 108.1(4) . . ?
C14 C16 C59 129.6(7) . . ?
C15 C16 Fe2 70.1(2) . . ?
C15 C16 Si17 129.7(3) . . ?
C15 C16 C59 121.6(6) . . ?
C59 C16 Fe2 132.4(6) . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si13 C19 Fe2 139.9(2) . . ?
C14 C19 Fe2 69.7(2) . . ?
C14 C19 Si13 126.7(3) . . ?
C29 C19 Fe2 69.8(2) . . ?
C29 C19 Si13 123.3(3) . . ?
C29 C19 C14 107.5(3) . . ?
Si12 C20 Fe1 138.4(2) . . ?
C6 C20 Fe1 70.4(2) . . ?
C6 C20 Si12 129.3(3) . . ?
C21 C20 Fe1 69.5(2) . . ?
C21 C20 Si12 120.5(3) . . ?
C21 C20 C6 108.2(4) . . ?
Si15 C21 Fe1 134.2(2) . . ?
C20 C21 Fe1 69.8(2) . . ?
C20 C21 Si15 126.1(3) . . ?
C22 C21 Fe1 69.6(2) . . ?
C22 C21 Si15 126.1(3) . . ?
C22 C21 C20 106.9(4) . . ?
C13 C22 Fe1 70.8(2) . . ?
C13 C22 C21 109.4(3) . . ?
C13 C22 C48 123.3(4) . . ?
C21 C22 Fe1 69.7(2) . . ?
C21 C22 C48 127.0(4) . . ?
C48 C22 Fe1 130.7(3) . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si10 C24 H24A 109.5 . . ?
Si10 C24 H24B 109.5 . . ?
Si10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C26 H26A 109.5 . . ?
C4 C26 H26B 109.5 . . ?
C4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si11 C27 H27A 109.5 . . ?
Si11 C27 H27B 109.5 . . ?
Si11 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si10 C29 Fe2 139.2(2) . . ?
C15 C29 Fe2 69.6(2) . . ?
C15 C29 Si10 121.1(3) . . ?
C19 C29 Fe2 70.0(2) . . ?
C19 C29 Si10 128.5(3) . . ?
C19 C29 C15 108.2(4) . . ?
Si7 C30 H30A 109.5 . . ?
Si7 C30 H30B 109.5 . . ?
Si7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si9 C33 H33A 109.5 . . ?
Si9 C33 H33B 109.5 . . ?
Si9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si14 C38 H38A 109.5 . . ?
Si14 C38 H38B 109.5 . . ?
Si14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si12 C40 H40A 109.5 . . ?
Si12 C40 H40B 109.5 . . ?
Si12 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si5 C41 H41A 109.5 . . ?
Si5 C41 H41B 109.5 . . ?
Si5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si12 C43 H43A 109.5 . . ?
Si12 C43 H43B 109.5 . . ?
Si12 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si5 C44 H44A 109.5 . . ?
Si5 C44 H44B 109.5 . . ?
Si5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si11 C45 H45A 109.5 . . ?
Si11 C45 H45B 109.5 . . ?
Si11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si6 C46 H46A 109.5 . . ?
Si6 C46 H46B 109.5 . . ?
Si6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si14 C47 H47A 109.5 . . ?
Si14 C47 H47B 109.5 . . ?
Si14 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C48 H48A 109.5 . . ?
C22 C48 H48B 109.5 . . ?
C22 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si8 C49 H49A 109.5 . . ?
Si8 C49 H49B 109.5 . . ?
Si8 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si13 C50 H50A 109.5 . . ?
Si13 C50 H50B 109.5 . . ?
Si13 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si15 C51 H51A 109.5 . . ?
Si15 C51 H51B 109.5 . . ?
Si15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si13 C52 H52A 109.5 . . ?
Si13 C52 H52B 109.5 . . ?
Si13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si15 C53 H53A 109.5 . . ?
Si15 C53 H53B 109.5 . . ?
Si15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 C54 H54A 109.5 . . ?
C14 C54 H54B 109.5 . . ?
C14 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si17 C57 H57A 109.5 . . ?
Si17 C57 H57B 109.5 . . ?
Si17 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si17 C58 H58A 109.5 . . ?
Si17 C58 H58B 109.5 . . ?
Si17 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si16 C55 H55A 109.5 . . ?
Si16 C55 H55B 109.5 . . ?
Si16 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si16 C56 H56A 109.5 . . ?
Si16 C56 H56B 109.5 . . ?
Si16 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C16 C59 H59A 109.5 . . ?
C16 C59 H59B 109.5 . . ?
C16 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C2 C3 Si6 -136.3(3) . . . . ?
Fe1 C2 C3 C9 59.1(3) . . . . ?
Fe1 C2 C7 Si3 137.3(3) . . . . ?
Fe1 C2 C7 C8 -59.7(2) . . . . ?
Fe1 C3 C9 C8 59.1(3) . . . . ?
Fe1 C3 C9 C23 -127.1(4) . . . . ?
Fe1 C6 C13 Si11 -139.5(3) . . . . ?
Fe1 C6 C13 C22 59.1(3) . . . . ?
Fe1 C6 C20 Si12 137.2(4) . . . . ?
Fe1 C6 C20 C21 -59.5(3) . . . . ?
Fe1 C7 C8 Si2 129.1(3) . . . . ?
Fe1 C7 C8 C9 -60.0(3) . . . . ?
Fe1 C8 C9 C3 -59.6(3) . . . . ?
Fe1 C8 C9 C23 126.8(4) . . . . ?
Fe1 C13 C22 C21 59.2(3) . . . . ?
Fe1 C13 C22 C48 -126.7(4) . . . . ?
Fe1 C20 C21 Si15 130.6(3) . . . . ?
Fe1 C20 C21 C22 -60.1(3) . . . . ?
Fe1 C21 C22 C13 -59.8(3) . . . . ?
Fe1 C21 C22 C48 126.3(4) . . . . ?
Fe2 C1 C5 Si8 136.3(3) . . . . ?
Fe2 C1 C5 C4 -59.4(3) . . . . ?
Fe2 C1 C10 Si7 -135.6(3) . . . . ?
Fe2 C1 C10 C11 59.3(3) . . . . ?
Fe2 C4 C5 Si8 -136.3(3) . . . . ?
Fe2 C4 C5 C1 59.5(3) . . . . ?
Fe2 C4 C11 Si5 131.8(3) . . . . ?
Fe2 C4 C11 C10 -59.7(3) . . . . ?
Fe2 C10 C11 Si5 -131.9(3) . . . . ?
Fe2 C10 C11 C4 59.4(3) . . . . ?
Fe2 C14 C16 Si17 129.1(3) . . . . ?
Fe2 C14 C16 C15 -60.2(3) . . . . ?
Fe2 C14 C16 C59 129.4(8) . . . . ?
Fe2 C14 C19 Si13 -137.9(3) . . . . ?
Fe2 C14 C19 C29 59.9(3) . . . . ?
Fe2 C15 C16 Si17 -129.9(4) . . . . ?
Fe2 C15 C16 C14 60.4(3) . . . . ?
Fe2 C15 C16 C59 -128.2(7) . . . . ?
Fe2 C15 C29 Si10 136.0(3) . . . . ?
Fe2 C15 C29 C19 -59.5(3) . . . . ?
Fe2 C19 C29 Si10 -137.7(3) . . . . ?
Fe2 C19 C29 C15 59.4(3) . . . . ?
Si1 C2 C3 Fe1 134.5(3) . . . . ?
Si1 C2 C3 Si6 -1.7(5) . . . . ?
Si1 C2 C3 C9 -166.4(3) . . . . ?
Si1 C2 C7 Fe1 -133.4(3) . . . . ?
Si1 C2 C7 Si3 3.9(5) . . . . ?
Si1 C2 C7 C8 167.0(3) . . . . ?
Si2 C8 C9 Fe1 -129.7(3) . . . . ?
Si2 C8 C9 C3 170.6(3) . . . . ?
Si2 C8 C9 C23 -3.0(6) . . . . ?
Si3 C7 C8 Fe1 -135.9(3) . . . . ?
Si3 C7 C8 Si2 -6.7(5) . . . . ?
Si3 C7 C8 C9 164.1(3) . . . . ?
Si4 C1 C5 Fe2 -135.4(3) . . . . ?
Si4 C1 C5 Si8 1.0(5) . . . . ?
Si4 C1 C5 C4 165.3(3) . . . . ?
Si4 C1 C10 Fe2 135.0(3) . . . . ?
Si4 C1 C10 Si7 -0.7(5) . . . . ?
Si4 C1 C10 C11 -165.7(3) . . . . ?
Si6 C3 C9 Fe1 135.9(3) . . . . ?
Si6 C3 C9 C8 -164.9(3) . . . . ?
Si6 C3 C9 C23 8.8(6) . . . . ?
Si7 C10 C11 Fe2 134.8(3) . . . . ?
Si7 C10 C11 Si5 2.8(5) . . . . ?
Si7 C10 C11 C4 -165.8(3) . . . . ?
Si9 C6 C13 Fe1 137.8(3) . . . . ?
Si9 C6 C13 Si11 -1.7(6) . . . . ?
Si9 C6 C13 C22 -163.1(3) . . . . ?
Si9 C6 C20 Fe1 -136.2(3) . . . . ?
Si9 C6 C20 Si12 1.0(5) . . . . ?
Si9 C6 C20 C21 164.3(3) . . . . ?
Si11 C13 C22 Fe1 138.5(3) . . . . ?
Si11 C13 C22 C21 -162.3(3) . . . . ?
Si11 C13 C22 C48 11.9(6) . . . . ?
Si12 C20 C21 Fe1 -134.9(3) . . . . ?
Si12 C20 C21 Si15 -4.3(5) . . . . ?
Si12 C20 C21 C22 165.1(3) . . . . ?
Si13 C19 C29 Fe2 137.2(3) . . . . ?
Si13 C19 C29 Si10 -0.5(5) . . . . ?
Si13 C19 C29 C15 -163.5(3) . . . . ?
Si14 C15 C16 Fe2 138.3(3) . . . . ?
Si14 C15 C16 Si17 8.4(5) . . . . ?
Si14 C15 C16 C14 -161.3(3) . . . . ?
Si14 C15 C16 C59 10.1(8) . . . . ?
Si14 C15 C29 Fe2 -140.8(3) . . . . ?
Si14 C15 C29 Si10 -4.8(5) . . . . ?
Si14 C15 C29 C19 159.7(3) . . . . ?
Si15 C21 C22 Fe1 -130.5(3) . . . . ?
Si15 C21 C22 C13 169.7(3) . . . . ?
Si15 C21 C22 C48 -4.2(6) . . . . ?
Si16 C14 C16 Fe2 -143.6(3) . . . . ?
Si16 C14 C16 C15 156.2(3) . . . . ?
Si16 C14 C16 C59 -14.3(9) . . . . ?
Si16 C14 C19 Fe2 147.5(4) . . . . ?
Si16 C14 C19 Si13 9.6(6) . . . . ?
Si16 C14 C19 C29 -152.7(4) . . . . ?
C1 C10 C11 Fe2 -59.3(3) . . . . ?
C1 C10 C11 Si5 168.8(3) . . . . ?
C1 C10 C11 C4 0.2(4) . . . . ?
C2 C3 C9 Fe1 -59.3(3) . . . . ?
C2 C3 C9 C8 -0.1(4) . . . . ?
C2 C3 C9 C23 173.7(4) . . . . ?
C2 C7 C8 Fe1 60.0(2) . . . . ?
C2 C7 C8 Si2 -170.9(3) . . . . ?
C2 C7 C8 C9 0.0(4) . . . . ?
C3 C2 C7 Fe1 59.6(3) . . . . ?
C3 C2 C7 Si3 -163.1(3) . . . . ?
C3 C2 C7 C8 0.0(4) . . . . ?
C5 C1 C10 Fe2 -59.6(3) . . . . ?
C5 C1 C10 Si7 164.8(3) . . . . ?
C5 C1 C10 C11 -0.3(4) . . . . ?
C5 C4 C11 Fe2 59.7(3) . . . . ?
C5 C4 C11 Si5 -168.4(3) . . . . ?
C5 C4 C11 C10 0.0(5) . . . . ?
C6 C13 C22 Fe1 -59.7(3) . . . . ?
C6 C13 C22 C21 -0.5(5) . . . . ?
C6 C13 C22 C48 173.7(4) . . . . ?
C6 C20 C21 Fe1 60.0(3) . . . . ?
C6 C20 C21 Si15 -169.4(3) . . . . ?
C6 C20 C21 C22 0.0(4) . . . . ?
C7 C2 C3 Fe1 -59.0(2) . . . . ?
C7 C2 C3 Si6 164.7(3) . . . . ?
C7 C2 C3 C9 0.1(4) . . . . ?
C7 C8 C9 Fe1 59.7(2) . . . . ?
C7 C8 C9 C3 0.1(4) . . . . ?
C7 C8 C9 C23 -173.5(4) . . . . ?
C10 C1 C5 Fe2 59.7(3) . . . . ?
C10 C1 C5 Si8 -164.0(3) . . . . ?
C10 C1 C5 C4 0.3(4) . . . . ?
C11 C4 C5 Fe2 -59.7(3) . . . . ?
C11 C4 C5 Si8 164.0(3) . . . . ?
C11 C4 C5 C1 -0.2(5) . . . . ?
C12 Si1 C2 Fe1 163.4(3) . . . . ?
C12 Si1 C2 C3 62.7(4) . . . . ?
C12 Si1 C2 C7 -101.7(3) . . . . ?
C13 C6 C20 Fe1 59.2(3) . . . . ?
C13 C6 C20 Si12 -163.6(3) . . . . ?
C13 C6 C20 C21 -0.3(4) . . . . ?
C14 C19 C29 Fe2 -59.8(3) . . . . ?
C14 C19 C29 Si10 162.5(3) . . . . ?
C14 C19 C29 C15 -0.5(5) . . . . ?
C16 C14 C19 Fe2 -59.0(3) . . . . ?
C16 C14 C19 Si13 163.2(3) . . . . ?
C16 C14 C19 C29 0.9(5) . . . . ?
C16 C15 C29 Fe2 59.4(3) . . . . ?
C16 C15 C29 Si10 -164.6(3) . . . . ?
C16 C15 C29 C19 -0.1(4) . . . . ?
C17 Si3 C7 Fe1 167.8(3) . . . . ?
C17 Si3 C7 C2 64.4(4) . . . . ?
C17 Si3 C7 C8 -96.4(3) . . . . ?
C18 Si4 C1 Fe2 -38.2(4) . . . . ?
C18 Si4 C1 C5 62.0(4) . . . . ?
C18 Si4 C1 C10 -135.4(3) . . . . ?
C19 C14 C16 Fe2 59.2(3) . . . . ?
C19 C14 C16 Si17 -171.7(3) . . . . ?
C19 C14 C16 C15 -1.0(5) . . . . ?
C19 C14 C16 C59 -171.4(8) . . . . ?
C20 C6 C13 Fe1 -58.6(3) . . . . ?
C20 C6 C13 Si11 161.9(3) . . . . ?
C20 C6 C13 C22 0.5(4) . . . . ?
C20 C21 C22 Fe1 60.2(3) . . . . ?
C20 C21 C22 C13 0.3(5) . . . . ?
C20 C21 C22 C48 -173.6(4) . . . . ?
C24 Si10 C29 Fe2 -39.5(5) . . . . ?
C24 Si10 C29 C15 -134.0(4) . . . . ?
C24 Si10 C29 C19 65.0(4) . . . . ?
C25 Si9 C6 Fe1 165.7(3) . . . . ?
C25 Si9 C6 C13 62.1(4) . . . . ?
C25 Si9 C6 C20 -99.4(4) . . . . ?
C26 C4 C5 Fe2 126.1(4) . . . . ?
C26 C4 C5 Si8 -10.2(6) . . . . ?
C26 C4 C5 C1 -174.5(4) . . . . ?
C26 C4 C11 Fe2 -126.3(4) . . . . ?
C26 C4 C11 Si5 5.6(6) . . . . ?
C26 C4 C11 C10 174.0(4) . . . . ?
C27 Si11 C13 Fe1 36.9(5) . . . . ?
C27 Si11 C13 C6 139.7(4) . . . . ?
C27 Si11 C13 C22 -61.9(4) . . . . ?
C28 Si7 C10 Fe2 -40.3(4) . . . . ?
C28 Si7 C10 C1 61.1(4) . . . . ?
C28 Si7 C10 C11 -135.9(4) . . . . ?
C29 C15 C16 Fe2 -59.7(3) . . . . ?
C29 C15 C16 Si17 170.4(3) . . . . ?
C29 C15 C16 C14 0.7(4) . . . . ?
C29 C15 C16 C59 172.0(7) . . . . ?
C30 Si7 C10 Fe2 -165.8(3) . . . . ?
C30 Si7 C10 C1 -64.5(4) . . . . ?
C30 Si7 C10 C11 98.6(4) . . . . ?
C31 Si6 C3 Fe1 162.9(3) . . . . ?
C31 Si6 C3 C2 -97.3(4) . . . . ?
C31 Si6 C3 C9 64.9(4) . . . . ?
C32 Si2 C8 Fe1 -81.1(3) . . . . ?
C32 Si2 C8 C7 -174.9(3) . . . . ?
C32 Si2 C8 C9 16.1(4) . . . . ?
C33 Si9 C6 Fe1 41.6(4) . . . . ?
C33 Si9 C6 C13 -62.0(4) . . . . ?
C33 Si9 C6 C20 136.4(3) . . . . ?
C34 Si3 C7 Fe1 41.0(4) . . . . ?
C34 Si3 C7 C2 -62.4(4) . . . . ?
C34 Si3 C7 C8 136.8(3) . . . . ?
C35 Si1 C2 Fe1 38.7(4) . . . . ?
C35 Si1 C2 C3 -62.0(4) . . . . ?
C35 Si1 C2 C7 133.6(3) . . . . ?
C36 Si8 C5 Fe2 -163.7(3) . . . . ?
C36 Si8 C5 C1 97.1(4) . . . . ?
C36 Si8 C5 C4 -64.4(4) . . . . ?
C37 Si2 C8 Fe1 160.0(3) . . . . ?
C37 Si2 C8 C7 66.2(4) . . . . ?
C37 Si2 C8 C9 -102.8(4) . . . . ?
C38 Si14 C15 Fe2 -41.8(5) . . . . ?
C38 Si14 C15 C16 -136.0(3) . . . . ?
C38 Si14 C15 C29 66.3(4) . . . . ?
C39 Si10 C29 Fe2 -165.2(3) . . . . ?
C39 Si10 C29 C15 100.4(4) . . . . ?
C39 Si10 C29 C19 -60.7(4) . . . . ?
C40 Si12 C20 Fe1 167.1(3) . . . . ?
C40 Si12 C20 C6 61.6(5) . . . . ?
C40 Si12 C20 C21 -100.0(4) . . . . ?
C41 Si5 C11 Fe2 78.8(4) . . . . ?
C41 Si5 C11 C4 -18.1(4) . . . . ?
C41 Si5 C11 C10 175.4(4) . . . . ?
C42 Si4 C1 Fe2 -163.0(3) . . . . ?
C42 Si4 C1 C5 -62.8(4) . . . . ?
C42 Si4 C1 C10 99.8(4) . . . . ?
C43 Si12 C20 Fe1 40.8(4) . . . . ?
C43 Si12 C20 C6 -64.7(5) . . . . ?
C43 Si12 C20 C21 133.7(4) . . . . ?
C44 Si5 C11 Fe2 -162.1(3) . . . . ?
C44 Si5 C11 C4 100.9(4) . . . . ?
C44 Si5 C11 C10 -65.6(4) . . . . ?
C45 Si11 C13 Fe1 159.4(4) . . . . ?
C45 Si11 C13 C6 -97.8(4) . . . . ?
C45 Si11 C13 C22 60.6(4) . . . . ?
C46 Si6 C3 Fe1 41.6(4) . . . . ?
C46 Si6 C3 C2 141.4(3) . . . . ?
C46 Si6 C3 C9 -56.4(4) . . . . ?
C47 Si14 C15 Fe2 -167.9(4) . . . . ?
C47 Si14 C15 C16 97.8(4) . . . . ?
C47 Si14 C15 C29 -59.8(4) . . . . ?
C49 Si8 C5 Fe2 -41.6(4) . . . . ?
C49 Si8 C5 C1 -140.8(4) . . . . ?
C49 Si8 C5 C4 57.6(4) . . . . ?
C50 Si13 C19 Fe2 -39.7(5) . . . . ?
C50 Si13 C19 C14 62.7(5) . . . . ?
C50 Si13 C19 C29 -137.7(4) . . . . ?
C51 Si15 C21 Fe1 -75.9(4) . . . . ?
C51 Si15 C21 C20 -172.3(4) . . . . ?
C51 Si15 C21 C22 20.3(5) . . . . ?
C52 Si13 C19 Fe2 -164.2(4) . . . . ?
C52 Si13 C19 C14 -61.8(5) . . . . ?
C52 Si13 C19 C29 97.9(4) . . . . ?
C53 Si15 C21 Fe1 164.8(4) . . . . ?
C53 Si15 C21 C20 68.4(5) . . . . ?
C53 Si15 C21 C22 -99.0(5) . . . . ?
C54 C14 C16 Fe2 -119.0(7) . . . . ?
C54 C14 C16 Si17 10.1(8) . . . . ?
C54 C14 C16 C15 -179.1(6) . . . . ?
C54 C14 C19 Fe2 119.3(6) . . . . ?
C54 C14 C19 Si13 -18.5(8) . . . . ?
C54 C14 C19 C29 179.2(6) . . . . ?
C55 Si16 C14 Fe2 -158.7(6) . . . . ?
C55 Si16 C14 C16 -65.2(6) . . . . ?
C55 Si16 C14 C19 86.5(6) . . . . ?
C56 Si16 C14 Fe2 80.3(6) . . . . ?
C56 Si16 C14 C16 173.8(5) . . . . ?
C56 Si16 C14 C19 -34.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.976(14)
2 0.024(14)

