# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_(NNTBS)CeI(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404609'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Ce Fe I N2 O2 Si2'
_chemical_formula_weight         853.80

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.347(3)
_cell_length_b                   11.360(3)
_cell_length_c                   16.303(7)
_cell_angle_alpha                99.150(5)
_cell_angle_beta                 93.557(5)
_cell_angle_gamma                118.858(3)
_cell_volume                     1793.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25177
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         30.80
_reflns_number_total             10133
_reflns_number_gt                8971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0190P)²+6.9689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10133
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.748965(16) 0.029518(17) 0.259255(10) 0.01325(4) Uani 1 1 d . . .
Fe1 Fe 0.45299(4) 0.03979(4) 0.25351(3) 0.01267(8) Uani 1 1 d . . .
I1 I 1.03680(2) 0.05018(3) 0.291178(17) 0.03068(6) Uani 1 1 d . . .
Si1 Si 0.52773(9) -0.31943(8) 0.30735(5) 0.01442(15) Uani 1 1 d . . .
Si2 Si 0.84453(9) 0.30211(9) 0.13413(5) 0.01567(16) Uani 1 1 d . . .
N1 N 0.5699(3) -0.1556(3) 0.29700(16) 0.0148(5) Uani 1 1 d . . .
N2 N 0.7489(3) 0.2010(3) 0.19949(16) 0.0149(5) Uani 1 1 d . . .
O1 O 0.7341(3) -0.1068(3) 0.11604(16) 0.0267(5) Uani 1 1 d . . .
O2 O 0.8297(2) 0.1677(2) 0.40718(14) 0.0221(5) Uani 1 1 d . . .
C1 C 0.6072(4) -0.1814(4) 0.0597(2) 0.0258(7) Uani 1 1 d . . .
H1A H 0.5958 -0.1213 0.0261 0.031 Uiso 1 1 calc R . .
H1B H 0.5299 -0.2189 0.0913 0.031 Uiso 1 1 calc R . .
C2 C 0.6144(4) -0.2960(4) 0.0039(2) 0.0321(8) Uani 1 1 d . . .
H2A H 0.5593 -0.3229 -0.0523 0.039 Uiso 1 1 calc R . .
H2B H 0.5818 -0.3778 0.0293 0.039 Uiso 1 1 calc R . .
C3 C 0.7649(5) -0.2344(5) -0.0021(3) 0.0478(9) Uani 1 1 d . . .
H3A H 0.7954 -0.3016 0.0031 0.057 Uiso 1 1 calc R . .
H3B H 0.7833 -0.2064 -0.0565 0.057 Uiso 1 1 calc R . .
C4 C 0.8352(5) -0.1135(6) 0.0687(3) 0.0478(9) Uani 1 1 d . . .
H4A H 0.9023 -0.1221 0.1054 0.057 Uiso 1 1 calc R . .
H4B H 0.8845 -0.0286 0.0471 0.057 Uiso 1 1 calc R . .
C5 C 0.9444(5) 0.3074(5) 0.4288(3) 0.0454(6) Uani 1 1 d . . .
H5A H 0.9119 0.3745 0.4346 0.055 Uiso 1 1 calc R . .
H5B H 1.0029 0.3242 0.3844 0.055 Uiso 1 1 calc R . .
C6 C 1.0221(5) 0.3214(5) 0.5101(3) 0.0454(6) Uani 1 1 d . . .
H6A H 1.1169 0.3462 0.5036 0.055 Uiso 1 1 calc R . .
H6B H 1.0246 0.3944 0.5537 0.055 Uiso 1 1 calc R . .
C7 C 0.9541(5) 0.1916(5) 0.5341(3) 0.0454(6) Uani 1 1 d . . .
H7A H 0.9361 0.2050 0.5925 0.055 Uiso 1 1 calc R . .
H7B H 1.0126 0.1491 0.5318 0.055 Uiso 1 1 calc R . .
C8 C 0.8262(5) 0.1018(5) 0.4769(3) 0.0454(6) Uani 1 1 d . . .
H8A H 0.8167 0.0103 0.4565 0.055 Uiso 1 1 calc R . .
H8B H 0.7482 0.0894 0.5059 0.055 Uiso 1 1 calc R . .
C9 C 0.4678(3) -0.1204(3) 0.29613(19) 0.0148(5) Uani 1 1 d . . .
C10 C 0.4561(3) -0.0283(3) 0.36281(19) 0.0166(6) Uani 1 1 d . . .
H10A H 0.5206 0.0245 0.4126 0.020 Uiso 1 1 calc R . .
C11 C 0.3314(3) -0.0298(3) 0.3414(2) 0.0174(6) Uani 1 1 d . . .
H11A H 0.2975 0.0199 0.3749 0.021 Uiso 1 1 calc R . .
C12 C 0.2668(3) -0.1187(3) 0.2609(2) 0.0175(6) Uani 1 1 d . . .
H12A H 0.1820 -0.1391 0.2315 0.021 Uiso 1 1 calc R . .
C13 C 0.3511(3) -0.1719(3) 0.2319(2) 0.0169(6) Uani 1 1 d . . .
H13A H 0.3334 -0.2314 0.1791 0.020 Uiso 1 1 calc R . .
C14 C 0.6192(3) 0.1844(3) 0.20512(19) 0.0142(5) Uani 1 1 d . . .
C15 C 0.5835(3) 0.2490(3) 0.2748(2) 0.0199(6) Uani 1 1 d . . .
H15A H 0.6419 0.3051 0.3263 0.024 Uiso 1 1 calc R . .
C16 C 0.4448(4) 0.2140(4) 0.2530(3) 0.0258(7) Uani 1 1 d . . .
H16A H 0.3958 0.2448 0.2869 0.031 Uiso 1 1 calc R . .
C17 C 0.3929(3) 0.1253(4) 0.1722(2) 0.0250(7) Uani 1 1 d . . .
H17A H 0.3032 0.0869 0.1425 0.030 Uiso 1 1 calc R . .
C18 C 0.4983(3) 0.1035(3) 0.1430(2) 0.0182(6) Uani 1 1 d . . .
H18A H 0.4900 0.0457 0.0914 0.022 Uiso 1 1 calc R . .
C19 C 0.4319(4) -0.4513(3) 0.2067(2) 0.0246(7) Uani 1 1 d . . .
H19A H 0.4871 -0.4267 0.1618 0.037 Uiso 1 1 calc R . .
H19B H 0.3458 -0.4536 0.1911 0.037 Uiso 1 1 calc R . .
H19C H 0.4128 -0.5421 0.2148 0.037 Uiso 1 1 calc R . .
C20 C 0.6920(4) -0.3156(4) 0.3340(3) 0.0267(7) Uani 1 1 d . . .
H20A H 0.7535 -0.2719 0.2949 0.040 Uiso 1 1 calc R . .
H20B H 0.6746 -0.4099 0.3293 0.040 Uiso 1 1 calc R . .
H20C H 0.7342 -0.2630 0.3917 0.040 Uiso 1 1 calc R . .
C21 C 0.4210(3) -0.3767(3) 0.39420(19) 0.0171(6) Uani 1 1 d . . .
C22 C 0.2816(4) -0.3870(4) 0.3765(2) 0.0249(7) Uani 1 1 d . . .
H22A H 0.2286 -0.4231 0.4208 0.037 Uiso 1 1 calc R . .
H22B H 0.2327 -0.4491 0.3219 0.037 Uiso 1 1 calc R . .
H22C H 0.2945 -0.2955 0.3757 0.037 Uiso 1 1 calc R . .
C23 C 0.3949(4) -0.5198(3) 0.4024(2) 0.0235(7) Uani 1 1 d . . .
H23A H 0.3496 -0.5444 0.4514 0.035 Uiso 1 1 calc R . .
H23B H 0.4819 -0.5186 0.4098 0.035 Uiso 1 1 calc R . .
H23C H 0.3364 -0.5878 0.3515 0.035 Uiso 1 1 calc R . .
C24 C 0.4991(4) -0.2730(4) 0.4784(2) 0.0254(7) Uani 1 1 d . . .
H24A H 0.4417 -0.2984 0.5222 0.038 Uiso 1 1 calc R . .
H24B H 0.5221 -0.1803 0.4720 0.038 Uiso 1 1 calc R . .
H24C H 0.5829 -0.2746 0.4942 0.038 Uiso 1 1 calc R . .
C25 C 0.7633(4) 0.2242(4) 0.0203(2) 0.0268(8) Uani 1 1 d . . .
H25A H 0.7551 0.1334 0.0044 0.040 Uiso 1 1 calc R . .
H25B H 0.8200 0.2841 -0.0151 0.040 Uiso 1 1 calc R . .
H25C H 0.6725 0.2147 0.0126 0.040 Uiso 1 1 calc R . .
C26 C 1.0136(3) 0.3115(4) 0.1475(2) 0.0262(7) Uani 1 1 d . . .
H26A H 1.0002 0.2182 0.1379 0.039 Uiso 1 1 calc R . .
H26B H 1.0619 0.3611 0.2047 0.039 Uiso 1 1 calc R . .
H26C H 1.0676 0.3602 0.1068 0.039 Uiso 1 1 calc R . .
C27 C 0.8700(3) 0.4829(3) 0.15968(19) 0.0172(6) Uani 1 1 d . . .
C28 C 0.7361(3) 0.4824(4) 0.1359(2) 0.0236(7) Uani 1 1 d . . .
H28A H 0.7526 0.5768 0.1493 0.035 Uiso 1 1 calc R . .
H28B H 0.6676 0.4261 0.1678 0.035 Uiso 1 1 calc R . .
H28C H 0.7030 0.4439 0.0755 0.035 Uiso 1 1 calc R . .
C29 C 0.9752(4) 0.5755(3) 0.1096(2) 0.0243(7) Uani 1 1 d . . .
H29A H 0.9849 0.6674 0.1218 0.036 Uiso 1 1 calc R . .
H29B H 0.9440 0.5353 0.0492 0.036 Uiso 1 1 calc R . .
H29C H 1.0634 0.5827 0.1259 0.036 Uiso 1 1 calc R . .
C30 C 0.9236(3) 0.5468(3) 0.2543(2) 0.0215(6) Uani 1 1 d . . .
H30A H 0.9360 0.6397 0.2668 0.032 Uiso 1 1 calc R . .
H30B H 1.0111 0.5515 0.2689 0.032 Uiso 1 1 calc R . .
H30C H 0.8577 0.4897 0.2872 0.032 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N2 2.313(3) . ?
Ce1 N1 2.318(2) . ?
Ce1 O2 2.501(2) . ?
Ce1 O1 2.535(3) . ?
Ce1 C9 2.960(3) . ?
Ce1 C14 2.979(3) . ?
Ce1 I1 3.1629(10) . ?
Ce1 Fe1 3.4125(11) . ?
Fe1 C17 2.026(3) . ?
Fe1 C16 2.026(3) . ?
Fe1 C11 2.033(3) . ?
Fe1 C12 2.037(3) . ?
Fe1 C18 2.051(3) . ?
Fe1 C10 2.057(3) . ?
Fe1 C15 2.059(3) . ?
Fe1 C13 2.059(3) . ?
Fe1 C14 2.118(3) . ?
Fe1 C9 2.123(3) . ?
Si1 N1 1.724(3) . ?
Si1 C20 1.866(4) . ?
Si1 C19 1.882(4) . ?
Si1 C21 1.908(3) . ?
Si2 N2 1.721(3) . ?
Si2 C26 1.867(4) . ?
Si2 C25 1.885(4) . ?
Si2 C27 1.901(3) . ?
N1 C9 1.396(4) . ?
N2 C14 1.402(4) . ?
O1 C1 1.430(4) . ?
O1 C4 1.447(5) . ?
O2 C8 1.450(5) . ?
O2 C5 1.452(5) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.476(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.488(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.430(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.455(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.441(4) . ?
C9 C10 1.444(4) . ?
C10 C11 1.428(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.424(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C18 1.438(4) . ?
C14 C15 1.440(4) . ?
C15 C16 1.429(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.416(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.427(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(5) . ?
C21 C23 1.536(4) . ?
C21 C24 1.544(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C30 1.541(4) . ?
C27 C28 1.541(5) . ?
C27 C29 1.543(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N2 Ce1 N1 129.71(9) . . ?
N2 Ce1 O2 95.97(9) . . ?
N1 Ce1 O2 92.84(9) . . ?
N2 Ce1 O1 91.07(9) . . ?
N1 Ce1 O1 94.34(9) . . ?
O2 Ce1 O1 163.22(8) . . ?
N2 Ce1 C9 103.06(8) . . ?
N1 Ce1 C9 27.38(8) . . ?
O2 Ce1 C9 90.23(8) . . ?
O1 Ce1 C9 103.02(8) . . ?
N2 Ce1 C14 27.17(8) . . ?
N1 Ce1 C14 102.92(9) . . ?
O2 Ce1 C14 94.33(8) . . ?
O1 Ce1 C14 98.81(9) . . ?
C9 Ce1 C14 75.94(8) . . ?
N2 Ce1 I1 114.63(6) . . ?
N1 Ce1 I1 115.65(7) . . ?
O2 Ce1 I1 80.55(6) . . ?
O1 Ce1 I1 82.67(6) . . ?
C9 Ce1 I1 141.85(6) . . ?
C14 Ce1 I1 141.24(6) . . ?
N2 Ce1 Fe1 65.11(6) . . ?
N1 Ce1 Fe1 65.34(7) . . ?
O2 Ce1 Fe1 90.94(6) . . ?
O1 Ce1 Fe1 105.84(6) . . ?
C9 Ce1 Fe1 38.09(6) . . ?
C14 Ce1 Fe1 37.94(5) . . ?
I1 Ce1 Fe1 171.442(11) . . ?
C17 Fe1 C16 40.92(16) . . ?
C17 Fe1 C11 115.59(14) . . ?
C16 Fe1 C11 98.49(13) . . ?
C17 Fe1 C12 98.87(13) . . ?
C16 Fe1 C12 110.88(14) . . ?
C11 Fe1 C12 40.92(13) . . ?
C17 Fe1 C18 40.98(13) . . ?
C16 Fe1 C18 68.85(14) . . ?
C11 Fe1 C18 154.89(13) . . ?
C12 Fe1 C18 121.64(13) . . ?
C17 Fe1 C10 154.75(14) . . ?
C16 Fe1 C10 121.34(14) . . ?
C11 Fe1 C10 40.86(12) . . ?
C12 Fe1 C10 68.54(13) . . ?
C18 Fe1 C10 163.89(13) . . ?
C17 Fe1 C15 68.77(15) . . ?
C16 Fe1 C15 40.94(14) . . ?
C11 Fe1 C15 116.62(13) . . ?
C12 Fe1 C15 148.28(13) . . ?
C18 Fe1 C15 68.54(13) . . ?
C10 Fe1 C15 110.02(13) . . ?
C17 Fe1 C13 117.00(14) . . ?
C16 Fe1 C13 148.21(14) . . ?
C11 Fe1 C13 68.64(13) . . ?
C12 Fe1 C13 40.67(12) . . ?
C18 Fe1 C13 110.34(13) . . ?
C10 Fe1 C13 68.26(13) . . ?
C15 Fe1 C13 170.55(13) . . ?
C17 Fe1 C14 68.08(13) . . ?
C16 Fe1 C14 68.10(13) . . ?
C11 Fe1 C14 155.77(13) . . ?
C12 Fe1 C14 161.84(13) . . ?
C18 Fe1 C14 40.32(12) . . ?
C10 Fe1 C14 128.35(12) . . ?
C15 Fe1 C14 40.31(12) . . ?
C13 Fe1 C14 132.98(12) . . ?
C17 Fe1 C9 156.03(14) . . ?
C16 Fe1 C9 161.59(14) . . ?
C11 Fe1 C9 68.24(12) . . ?
C12 Fe1 C9 68.00(12) . . ?
C18 Fe1 C9 128.27(12) . . ?
C10 Fe1 C9 40.38(12) . . ?
C15 Fe1 C9 132.59(13) . . ?
C13 Fe1 C9 40.27(12) . . ?
C14 Fe1 C9 119.02(12) . . ?
C17 Fe1 Ce1 124.35(10) . . ?
C16 Fe1 Ce1 123.17(10) . . ?
C11 Fe1 Ce1 119.89(9) . . ?
C12 Fe1 Ce1 125.73(9) . . ?
C18 Fe1 Ce1 84.62(9) . . ?
C10 Fe1 Ce1 79.30(9) . . ?
C15 Fe1 Ce1 83.06(10) . . ?
C13 Fe1 Ce1 87.50(9) . . ?
C14 Fe1 Ce1 59.87(8) . . ?
C9 Fe1 Ce1 59.34(8) . . ?
N1 Si1 C20 106.36(15) . . ?
N1 Si1 C19 112.19(15) . . ?
C20 Si1 C19 108.27(17) . . ?
N1 Si1 C21 112.94(13) . . ?
C20 Si1 C21 108.97(16) . . ?
C19 Si1 C21 107.99(15) . . ?
N2 Si2 C26 107.08(15) . . ?
N2 Si2 C25 111.48(14) . . ?
C26 Si2 C25 108.31(17) . . ?
N2 Si2 C27 112.58(13) . . ?
C26 Si2 C27 109.49(15) . . ?
C25 Si2 C27 107.83(16) . . ?
C9 N1 Si1 118.4(2) . . ?
C9 N1 Ce1 102.85(17) . . ?
Si1 N1 Ce1 137.74(14) . . ?
C14 N2 Si2 118.4(2) . . ?
C14 N2 Ce1 103.93(17) . . ?
Si2 N2 Ce1 135.31(14) . . ?
C1 O1 C4 106.3(3) . . ?
C1 O1 Ce1 119.7(2) . . ?
C4 O1 Ce1 133.3(2) . . ?
C8 O2 C5 108.7(3) . . ?
C8 O2 Ce1 120.4(2) . . ?
C5 O2 Ce1 122.2(2) . . ?
O1 C1 C2 105.1(3) . . ?
O1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
O1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 103.7(3) . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 105.1(3) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
O1 C4 C3 108.4(4) . . ?
O1 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O1 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 106.7(3) . . ?
O2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C7 C6 C5 107.3(4) . . ?
C7 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 C8 109.1(4) . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 C7 106.8(3) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N1 C9 C13 127.8(3) . . ?
N1 C9 C10 125.8(3) . . ?
C13 C9 C10 106.4(3) . . ?
N1 C9 Fe1 131.9(2) . . ?
C13 C9 Fe1 67.49(16) . . ?
C10 C9 Fe1 67.37(17) . . ?
N1 C9 Ce1 49.77(14) . . ?
C13 C9 Ce1 121.31(19) . . ?
C10 C9 Ce1 106.46(19) . . ?
Fe1 C9 Ce1 82.58(9) . . ?
C11 C10 C9 108.6(3) . . ?
C11 C10 Fe1 68.67(17) . . ?
C9 C10 Fe1 72.25(17) . . ?
C11 C10 H10A 125.7 . . ?
C9 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.0 . . ?
C12 C11 C10 107.9(3) . . ?
C12 C11 Fe1 69.67(17) . . ?
C10 C11 Fe1 70.47(17) . . ?
C12 C11 H11A 126.0 . . ?
C10 C11 H11A 126.0 . . ?
Fe1 C11 H11A 125.4 . . ?
C11 C12 C13 108.3(3) . . ?
C11 C12 Fe1 69.41(17) . . ?
C13 C12 Fe1 70.51(17) . . ?
C11 C12 H12A 125.8 . . ?
C13 C12 H12A 125.8 . . ?
Fe1 C12 H12A 125.8 . . ?
C12 C13 C9 108.7(3) . . ?
C12 C13 Fe1 68.82(17) . . ?
C9 C13 Fe1 72.24(17) . . ?
C12 C13 H13A 125.7 . . ?
C9 C13 H13A 125.7 . . ?
Fe1 C13 H13A 124.8 . . ?
N2 C14 C18 127.3(3) . . ?
N2 C14 C15 125.7(3) . . ?
C18 C14 C15 107.0(3) . . ?
N2 C14 Fe1 131.1(2) . . ?
C18 C14 Fe1 67.34(16) . . ?
C15 C14 Fe1 67.64(16) . . ?
N2 C14 Ce1 48.90(14) . . ?
C18 C14 Ce1 114.8(2) . . ?
C15 C14 Ce1 112.2(2) . . ?
Fe1 C14 Ce1 82.19(9) . . ?
C16 C15 C14 108.0(3) . . ?
C16 C15 Fe1 68.31(18) . . ?
C14 C15 Fe1 72.05(17) . . ?
C16 C15 H15A 126.0 . . ?
C14 C15 H15A 126.0 . . ?
Fe1 C15 H15A 125.2 . . ?
C17 C16 C15 108.3(3) . . ?
C17 C16 Fe1 69.53(19) . . ?
C15 C16 Fe1 70.75(18) . . ?
C17 C16 H16A 125.8 . . ?
C15 C16 H16A 125.8 . . ?
Fe1 C16 H16A 125.5 . . ?
C16 C17 C18 108.3(3) . . ?
C16 C17 Fe1 69.55(19) . . ?
C18 C17 Fe1 70.46(18) . . ?
C16 C17 H17A 125.8 . . ?
C18 C17 H17A 125.8 . . ?
Fe1 C17 H17A 125.7 . . ?
C17 C18 C14 108.2(3) . . ?
C17 C18 Fe1 68.56(18) . . ?
C14 C18 Fe1 72.33(17) . . ?
C17 C18 H18A 125.9 . . ?
C14 C18 H18A 125.9 . . ?
Fe1 C18 H18A 124.8 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 107.3(3) . . ?
C22 C21 C24 108.6(3) . . ?
C23 C21 C24 109.3(3) . . ?
C22 C21 Si1 112.8(2) . . ?
C23 C21 Si1 109.5(2) . . ?
C24 C21 Si1 109.3(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 109.3(3) . . ?
C30 C27 C29 108.2(3) . . ?
C28 C27 C29 107.4(3) . . ?
C30 C27 Si2 110.1(2) . . ?
C28 C27 Si2 111.4(2) . . ?
C29 C27 Si2 110.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_[(NNTBS)Pr(THF)(mu-I)]2
_database_code_depnum_ccdc_archive 'CCDC 1404610'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H92 Fe2 I2 N4 O2 Pr2 Si4'
_chemical_formula_weight         1564.98

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   14.879(4)
_cell_length_b                   13.738(4)
_cell_length_c                   15.468(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.074(3)
_cell_angle_gamma                90.00
_cell_volume                     3161.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42993
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         30.72
_reflns_number_total             9270
_reflns_number_gt                8022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+2.2016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9270
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.949680(7) 0.622378(7) 0.110484(7) 0.01574(3) Uani 1 1 d . . .
Fe1 Fe 0.94070(2) 0.59508(2) 0.326296(19) 0.02013(6) Uani 1 1 d . . .
I1 I 0.998111(11) 0.393562(10) 0.092836(9) 0.02609(4) Uani 1 1 d . . .
Si1 Si 1.14738(4) 0.77940(4) 0.16196(4) 0.02005(11) Uani 1 1 d . . .
Si2 Si 0.71385(4) 0.55793(4) 0.10380(4) 0.02053(11) Uani 1 1 d . . .
N1 N 1.06593(11) 0.69476(12) 0.18466(11) 0.0190(3) Uani 1 1 d . . .
N2 N 0.80906(11) 0.59356(12) 0.15962(11) 0.0196(3) Uani 1 1 d . . .
O1 O 0.89947(11) 0.78732(11) 0.06321(10) 0.0251(3) Uani 1 1 d . . .
C1 C 0.88027(16) 0.86038(16) 0.12776(15) 0.0266(5) Uani 1 1 d . . .
H1A H 0.9263 0.8598 0.1748 0.032 Uiso 1 1 calc R . .
H1B H 0.8204 0.8496 0.1529 0.032 Uiso 1 1 calc R . .
C2 C 0.8826(2) 0.95549(19) 0.07813(18) 0.0433(7) Uani 1 1 d . . .
H2A H 0.9447 0.9804 0.0733 0.052 Uiso 1 1 calc R . .
H2B H 0.8447 1.0057 0.1054 0.052 Uiso 1 1 calc R . .
C3 C 0.8436(2) 0.9243(2) -0.01059(19) 0.0496(8) Uani 1 1 d . . .
H3A H 0.7771 0.9254 -0.0107 0.059 Uiso 1 1 calc R . .
H3B H 0.8650 0.9676 -0.0570 0.059 Uiso 1 1 calc R . .
C4 C 0.8770(2) 0.82535(19) -0.02203(17) 0.0448(7) Uani 1 1 d . . .
H4A H 0.8304 0.7844 -0.0504 0.054 Uiso 1 1 calc R . .
H4B H 0.9309 0.8257 -0.0586 0.054 Uiso 1 1 calc R . .
C5 C 1.05506(13) 0.65967(15) 0.26886(13) 0.0200(4) Uani 1 1 d . . .
C6 C 1.02520(15) 0.71201(16) 0.34338(14) 0.0246(4) Uani 1 1 d . . .
H6A H 1.0064 0.7819 0.3442 0.029 Uiso 1 1 calc R . .
C7 C 1.02904(16) 0.64883(19) 0.41629(15) 0.0301(5) Uani 1 1 d . . .
H7A H 1.0147 0.6669 0.4771 0.036 Uiso 1 1 calc R . .
C8 C 1.05768(16) 0.55554(18) 0.38751(15) 0.0296(5) Uani 1 1 d . . .
H8A H 1.0668 0.4966 0.4246 0.036 Uiso 1 1 calc R . .
C9 C 1.07254(14) 0.56130(16) 0.29725(14) 0.0230(4) Uani 1 1 d . . .
H9A H 1.0922 0.5064 0.2596 0.028 Uiso 1 1 calc R . .
C10 C 0.82199(13) 0.57753(15) 0.24823(14) 0.0206(4) Uani 1 1 d . . .
C11 C 0.81132(15) 0.64713(17) 0.31686(15) 0.0270(5) Uani 1 1 d . . .
H11A H 0.7935 0.7169 0.3096 0.032 Uiso 1 1 calc R . .
C12 C 0.82755(16) 0.5986(2) 0.39691(16) 0.0337(6) Uani 1 1 d . . .
H12A H 0.8220 0.6283 0.4556 0.040 Uiso 1 1 calc R . .
C13 C 0.85192(16) 0.50115(19) 0.37981(15) 0.0322(5) Uani 1 1 d . . .
H13A H 0.8665 0.4501 0.4240 0.039 Uiso 1 1 calc R . .
C14 C 0.85012(14) 0.48801(16) 0.28872(14) 0.0242(4) Uani 1 1 d . . .
H14A H 0.8655 0.4265 0.2578 0.029 Uiso 1 1 calc R . .
C15 C 1.13422(17) 0.89559(17) 0.22453(18) 0.0340(5) Uani 1 1 d . . .
H15A H 1.0742 0.9225 0.2133 0.051 Uiso 1 1 calc R . .
H15B H 1.1797 0.9426 0.2065 0.051 Uiso 1 1 calc R . .
H15C H 1.1419 0.8823 0.2865 0.051 Uiso 1 1 calc R . .
C16 C 1.13656(15) 0.80721(17) 0.04427(15) 0.0283(5) Uani 1 1 d . . .
H16A H 1.0762 0.8326 0.0314 0.042 Uiso 1 1 calc R . .
H16B H 1.1463 0.7477 0.0108 0.042 Uiso 1 1 calc R . .
H16C H 1.1815 0.8560 0.0287 0.042 Uiso 1 1 calc R . .
C17 C 1.26456(14) 0.73038(16) 0.18578(14) 0.0244(4) Uani 1 1 d . . .
C18 C 1.28075(17) 0.7175(2) 0.28321(16) 0.0396(6) Uani 1 1 d . . .
H18A H 1.3415 0.6922 0.2938 0.059 Uiso 1 1 calc R . .
H18B H 1.2367 0.6716 0.3059 0.059 Uiso 1 1 calc R . .
H18C H 1.2744 0.7805 0.3122 0.059 Uiso 1 1 calc R . .
C19 C 1.27520(16) 0.63043(17) 0.14326(17) 0.0329(5) Uani 1 1 d . . .
H19A H 1.3357 0.6053 0.1557 0.049 Uiso 1 1 calc R . .
H19B H 1.2662 0.6366 0.0806 0.049 Uiso 1 1 calc R . .
H19C H 1.2305 0.5854 0.1663 0.049 Uiso 1 1 calc R . .
C20 C 1.33618(16) 0.8001(2) 0.15154(19) 0.0386(6) Uani 1 1 d . . .
H20A H 1.3961 0.7737 0.1645 0.058 Uiso 1 1 calc R . .
H20B H 1.3300 0.8637 0.1794 0.058 Uiso 1 1 calc R . .
H20C H 1.3282 0.8074 0.0889 0.058 Uiso 1 1 calc R . .
C21 C 0.68994(17) 0.42497(17) 0.11958(17) 0.0322(5) Uani 1 1 d . . .
H21A H 0.7429 0.3868 0.1040 0.048 Uiso 1 1 calc R . .
H21B H 0.6387 0.4058 0.0827 0.048 Uiso 1 1 calc R . .
H21C H 0.6758 0.4129 0.1803 0.048 Uiso 1 1 calc R . .
C22 C 0.73753(17) 0.58208(18) -0.01262(15) 0.0308(5) Uani 1 1 d . . .
H22A H 0.7908 0.5453 -0.0295 0.046 Uiso 1 1 calc R . .
H22B H 0.7483 0.6518 -0.0209 0.046 Uiso 1 1 calc R . .
H22C H 0.6858 0.5618 -0.0484 0.046 Uiso 1 1 calc R . .
C23 C 0.61007(14) 0.63045(17) 0.13431(16) 0.0267(5) Uani 1 1 d . . .
C24 C 0.57936(17) 0.6037(2) 0.22524(18) 0.0388(6) Uani 1 1 d . . .
H24A H 0.5260 0.6419 0.2394 0.058 Uiso 1 1 calc R . .
H24B H 0.6277 0.6178 0.2673 0.058 Uiso 1 1 calc R . .
H24C H 0.5647 0.5342 0.2272 0.058 Uiso 1 1 calc R . .
C25 C 0.53298(16) 0.6095(2) 0.06914(19) 0.0388(6) Uani 1 1 d . . .
H25A H 0.4797 0.6469 0.0851 0.058 Uiso 1 1 calc R . .
H25B H 0.5188 0.5399 0.0698 0.058 Uiso 1 1 calc R . .
H25C H 0.5514 0.6285 0.0110 0.058 Uiso 1 1 calc R . .
C26 C 0.63133(16) 0.73975(17) 0.13244(18) 0.0338(5) Uani 1 1 d . . .
H26A H 0.5778 0.7767 0.1482 0.051 Uiso 1 1 calc R . .
H26B H 0.6495 0.7584 0.0741 0.051 Uiso 1 1 calc R . .
H26C H 0.6803 0.7539 0.1737 0.051 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 N2 2.2741(18) . ?
Pr1 N1 2.2853(17) . ?
Pr1 O1 2.4915(16) . ?
Pr1 C5 2.929(2) . ?
Pr1 C10 2.946(2) . ?
Pr1 I1 3.2378(8) . ?
Pr1 I1 3.2609(8) 3_765 ?
Pr1 Fe1 3.3643(9) . ?
Fe1 C12 2.024(2) . ?
Fe1 C13 2.034(2) . ?
Fe1 C7 2.035(2) . ?
Fe1 C8 2.039(2) . ?
Fe1 C6 2.054(2) . ?
Fe1 C11 2.056(2) . ?
Fe1 C14 2.071(2) . ?
Fe1 C9 2.073(2) . ?
Fe1 C5 2.128(2) . ?
Fe1 C10 2.134(2) . ?
I1 Pr1 3.2609(9) 3_765 ?
Si1 N1 1.7205(18) . ?
Si1 C16 1.864(2) . ?
Si1 C15 1.879(2) . ?
Si1 C17 1.899(2) . ?
Si2 N2 1.7165(18) . ?
Si2 C22 1.871(2) . ?
Si2 C21 1.878(2) . ?
Si2 C23 1.904(2) . ?
N1 C5 1.401(3) . ?
N2 C10 1.398(3) . ?
O1 C1 1.448(3) . ?
O1 C4 1.451(3) . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.541(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.459(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.436(3) . ?
C5 C9 1.443(3) . ?
C6 C7 1.423(3) . ?
C6 H6A 1.0000 . ?
C7 C8 1.425(4) . ?
C7 H7A 1.0000 . ?
C8 C9 1.420(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 1.0000 . ?
C10 C14 1.439(3) . ?
C10 C11 1.440(3) . ?
C11 C12 1.423(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.413(4) . ?
C12 H12A 1.0000 . ?
C13 C14 1.420(3) . ?
C13 H13A 1.0000 . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.532(3) . ?
C17 C19 1.532(3) . ?
C17 C20 1.534(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(3) . ?
C23 C26 1.535(3) . ?
C23 C25 1.540(3) . ?
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 . ?

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
N2 Pr1 N1 126.90(6) . . ?
N2 Pr1 O1 89.07(6) . . ?
N1 Pr1 O1 88.37(6) . . ?
N2 Pr1 C5 103.44(6) . . ?
N1 Pr1 C5 27.83(6) . . ?
O1 Pr1 C5 103.84(5) . . ?
N2 Pr1 C10 27.39(6) . . ?
N1 Pr1 C10 102.72(6) . . ?
O1 Pr1 C10 102.04(6) . . ?
C5 Pr1 C10 76.94(6) . . ?
N2 Pr1 I1 93.83(4) . . ?
N1 Pr1 I1 107.29(4) . . ?
O1 Pr1 I1 157.56(4) . . ?
C5 Pr1 I1 97.12(4) . . ?
C10 Pr1 I1 90.31(4) . . ?
N2 Pr1 I1 123.23(4) . 3_765 ?
N1 Pr1 I1 108.76(5) . 3_765 ?
O1 Pr1 I1 81.58(4) . 3_765 ?
C5 Pr1 I1 133.23(4) . 3_765 ?
C10 Pr1 I1 148.42(4) . 3_765 ?
I1 Pr1 I1 78.233(5) . 3_765 ?
N2 Pr1 Fe1 66.11(5) . . ?
N1 Pr1 Fe1 66.05(4) . . ?
O1 Pr1 Fe1 112.05(4) . . ?
C5 Pr1 Fe1 38.76(4) . . ?
C10 Pr1 Fe1 38.83(4) . . ?
I1 Pr1 Fe1 89.339(8) . . ?
I1 Pr1 Fe1 164.592(9) 3_765 . ?
C12 Fe1 C13 40.75(10) . . ?
C12 Fe1 C7 98.94(10) . . ?
C13 Fe1 C7 111.59(10) . . ?
C12 Fe1 C8 117.84(10) . . ?
C13 Fe1 C8 101.38(10) . . ?
C7 Fe1 C8 40.93(10) . . ?
C12 Fe1 C6 115.17(10) . . ?
C13 Fe1 C6 147.63(9) . . ?
C7 Fe1 C6 40.74(9) . . ?
C8 Fe1 C6 68.50(10) . . ?
C12 Fe1 C11 40.81(10) . . ?
C13 Fe1 C11 68.60(10) . . ?
C7 Fe1 C11 120.94(10) . . ?
C8 Fe1 C11 156.25(9) . . ?
C6 Fe1 C11 107.88(9) . . ?
C12 Fe1 C14 67.96(10) . . ?
C13 Fe1 C14 40.47(9) . . ?
C7 Fe1 C14 149.12(9) . . ?
C8 Fe1 C14 119.11(10) . . ?
C6 Fe1 C14 170.14(9) . . ?
C11 Fe1 C14 67.89(9) . . ?
C12 Fe1 C9 157.22(10) . . ?
C13 Fe1 C9 124.79(10) . . ?
C7 Fe1 C9 68.15(10) . . ?
C8 Fe1 C9 40.38(9) . . ?
C6 Fe1 C9 67.89(9) . . ?
C11 Fe1 C9 161.96(9) . . ?
C14 Fe1 C9 113.18(9) . . ?
C12 Fe1 C5 153.49(10) . . ?
C13 Fe1 C5 164.80(10) . . ?
C7 Fe1 C5 67.85(9) . . ?
C8 Fe1 C5 67.84(9) . . ?
C6 Fe1 C5 40.12(8) . . ?
C11 Fe1 C5 125.46(9) . . ?
C14 Fe1 C5 134.45(8) . . ?
C9 Fe1 C5 40.16(8) . . ?
C12 Fe1 C10 67.68(9) . . ?
C13 Fe1 C10 67.77(9) . . ?
C7 Fe1 C10 160.89(9) . . ?
C8 Fe1 C10 157.30(9) . . ?
C6 Fe1 C10 131.24(9) . . ?
C11 Fe1 C10 40.13(8) . . ?
C14 Fe1 C10 39.98(8) . . ?
C9 Fe1 C10 128.93(8) . . ?
C5 Fe1 C10 118.07(8) . . ?
C12 Fe1 Pr1 125.56(7) . . ?
C13 Fe1 Pr1 120.85(7) . . ?
C7 Fe1 Pr1 126.94(7) . . ?
C8 Fe1 Pr1 116.16(7) . . ?
C6 Fe1 Pr1 90.28(6) . . ?
C11 Fe1 Pr1 86.87(7) . . ?
C14 Fe1 Pr1 80.70(6) . . ?
C9 Fe1 Pr1 75.80(6) . . ?
C5 Fe1 Pr1 59.49(5) . . ?
C10 Fe1 Pr1 59.94(6) . . ?
Pr1 I1 Pr1 101.767(5) . 3_765 ?
N1 Si1 C16 106.83(9) . . ?
N1 Si1 C15 112.86(10) . . ?
C16 Si1 C15 108.72(12) . . ?
N1 Si1 C17 111.63(9) . . ?
C16 Si1 C17 108.93(10) . . ?
C15 Si1 C17 107.79(11) . . ?
N2 Si2 C22 105.37(10) . . ?
N2 Si2 C21 111.62(10) . . ?
C22 Si2 C21 109.71(11) . . ?
N2 Si2 C23 113.05(10) . . ?
C22 Si2 C23 108.29(11) . . ?
C21 Si2 C23 108.68(11) . . ?
C5 N1 Si1 121.08(14) . . ?
C5 N1 Pr1 102.57(12) . . ?
Si1 N1 Pr1 136.14(10) . . ?
C10 N2 Si2 123.06(14) . . ?
C10 N2 Pr1 104.16(12) . . ?
Si2 N2 Pr1 129.59(10) . . ?
C1 O1 C4 109.38(17) . . ?
C1 O1 Pr1 119.35(12) . . ?
C4 O1 Pr1 131.05(14) . . ?
O1 C1 C2 103.98(18) . . ?
O1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
O1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 C3 101.5(2) . . ?
C1 C2 H2A 111.5 . . ?
C3 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C3 C2 H2B 111.5 . . ?
H2A C2 H2B 109.3 . . ?
C4 C3 C2 104.1(2) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
O1 C4 C3 107.4(2) . . ?
O1 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O1 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 C6 128.08(19) . . ?
N1 C5 C9 125.58(19) . . ?
C6 C5 C9 106.34(18) . . ?
N1 C5 Fe1 129.69(14) . . ?
C6 C5 Fe1 67.16(12) . . ?
C9 C5 Fe1 67.88(12) . . ?
N1 C5 Pr1 49.60(9) . . ?
C6 C5 Pr1 126.16(14) . . ?
C9 C5 Pr1 100.44(13) . . ?
Fe1 C5 Pr1 81.75(6) . . ?
C7 C6 C5 108.8(2) . . ?
C7 C6 Fe1 68.92(13) . . ?
C5 C6 Fe1 72.72(12) . . ?
C7 C6 H6A 125.6 . . ?
C5 C6 H6A 125.6 . . ?
Fe1 C6 H6A 125.6 . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 Fe1 70.34(13) . . ?
C8 C7 Fe1 69.70(13) . . ?
C6 C7 H7A 126.0 . . ?
C8 C7 H7A 126.0 . . ?
Fe1 C7 H7A 126.0 . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 Fe1 71.09(13) . . ?
C7 C8 Fe1 69.38(13) . . ?
C9 C8 H8A 126.0 . . ?
C7 C8 H8A 126.0 . . ?
Fe1 C8 H8A 126.0 . . ?
C8 C9 C5 108.71(19) . . ?
C8 C9 Fe1 68.53(13) . . ?
C5 C9 Fe1 71.97(12) . . ?
C8 C9 H9A 125.6 . . ?
C5 C9 H9A 125.6 . . ?
Fe1 C9 H9A 125.6 . . ?
N2 C10 C14 126.52(19) . . ?
N2 C10 C11 127.1(2) . . ?
C14 C10 C11 106.38(19) . . ?
N2 C10 Fe1 129.35(14) . . ?
C14 C10 Fe1 67.63(12) . . ?
C11 C10 Fe1 67.01(12) . . ?
N2 C10 Pr1 48.45(9) . . ?
C14 C10 Pr1 107.90(13) . . ?
C11 C10 Pr1 118.41(14) . . ?
Fe1 C10 Pr1 81.23(6) . . ?
C12 C11 C10 108.1(2) . . ?
C12 C11 Fe1 68.39(13) . . ?
C10 C11 Fe1 72.86(12) . . ?
C12 C11 H11A 125.9 . . ?
C10 C11 H11A 125.9 . . ?
Fe1 C11 H11A 125.9 . . ?
C13 C12 C11 108.7(2) . . ?
C13 C12 Fe1 69.98(13) . . ?
C11 C12 Fe1 70.80(13) . . ?
C13 C12 H12A 125.6 . . ?
C11 C12 H12A 125.6 . . ?
Fe1 C12 H12A 125.6 . . ?
C12 C13 C14 107.8(2) . . ?
C12 C13 Fe1 69.27(13) . . ?
C14 C13 Fe1 71.17(12) . . ?
C12 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Fe1 C13 H13A 126.1 . . ?
C13 C14 C10 108.9(2) . . ?
C13 C14 Fe1 68.36(13) . . ?
C10 C14 Fe1 72.39(12) . . ?
C13 C14 H14A 125.6 . . ?
C10 C14 H14A 125.6 . . ?
Fe1 C14 H14A 125.6 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 107.7(2) . . ?
C18 C17 C20 108.3(2) . . ?
C19 C17 C20 109.5(2) . . ?
C18 C17 Si1 111.02(16) . . ?
C19 C17 Si1 109.66(15) . . ?
C20 C17 Si1 110.66(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 108.5(2) . . ?
C24 C23 C25 109.0(2) . . ?
C26 C23 C25 108.8(2) . . ?
C24 C23 Si2 111.04(17) . . ?
C26 C23 Si2 109.80(15) . . ?
C25 C23 Si2 109.73(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_(NNTBS)SmI(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404611'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H108 Fe2 I2 N4 O4 Si4 Sm2'
_chemical_formula_weight         1728.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2530(13)
_cell_length_b                   11.6706(13)
_cell_length_c                   16.3205(19)
_cell_angle_alpha                101.0630(10)
_cell_angle_beta                 92.5060(10)
_cell_angle_gamma                118.4080(10)
_cell_volume                     1827.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             866
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_T_max  0.7204
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25436
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         30.63
_reflns_number_total             10243
_reflns_number_gt                8822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0247P)²+4.3275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10243
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.248408(15) 0.481498(18) 0.239872(11) 0.03651(5) Uani 1 1 d . . .
Fe1 Fe 0.54090(4) 0.46735(4) 0.24601(3) 0.02921(9) Uani 1 1 d . . .
Si1 Si 0.46122(10) 0.81482(10) 0.19522(6) 0.0384(2) Uani 1 1 d . . .
I1 I -0.03152(3) 0.46391(5) 0.20566(3) 0.10126(17) Uani 1 1 d . . .
Si2 Si 0.14202(14) 0.22276(13) 0.36212(7) 0.0721(5) Uani 1 1 d . . .
N1 N 0.4225(3) 0.6558(3) 0.20299(17) 0.0340(5) Uani 1 1 d . . .
N2 N 0.2436(3) 0.3199(3) 0.29955(18) 0.0426(7) Uani 1 1 d . . .
O1 O 0.2700(3) 0.6209(3) 0.37949(18) 0.0591(8) Uani 1 1 d . . .
O2 O 0.1725(2) 0.3396(2) 0.09700(15) 0.0426(5) Uani 1 1 d . . .
C8 C 0.3934(5) 0.6753(5) 0.4383(3) 0.0647(12) Uani 1 1 d . . .
H8A H 0.4738 0.7053 0.4085 0.078 Uiso 1 1 calc R . .
H8B H 0.3903 0.6065 0.4668 0.078 Uiso 1 1 calc R . .
C9 C 0.4027(6) 0.7914(5) 0.5014(3) 0.0783(15) Uani 1 1 d . . .
H9A H 0.4399 0.7959 0.5588 0.094 Uiso 1 1 calc R . .
H9B H 0.4615 0.8771 0.4862 0.094 Uiso 1 1 calc R . .
C10 C 0.2633(8) 0.7639(9) 0.4972(4) 0.131(3) Uani 1 1 d . . .
H10A H 0.2603 0.8479 0.4998 0.157 Uiso 1 1 calc R . .
H10B H 0.2247 0.7284 0.5460 0.157 Uiso 1 1 calc R . .
C11 C 0.1815(7) 0.6655(8) 0.4183(5) 0.120(3) Uani 1 1 d . . .
H11A H 0.0997 0.5890 0.4300 0.144 Uiso 1 1 calc R . .
H11B H 0.1514 0.7072 0.3808 0.144 Uiso 1 1 calc R . .
C12 C 0.5271(3) 0.6228(3) 0.20484(19) 0.0290(6) Uani 1 1 d . . .
C13 C 0.6414(3) 0.6735(3) 0.2708(2) 0.0334(6) Uani 1 1 d . . .
H13A H 0.6578 0.7359 0.3267 0.040 Uiso 1 1 calc R . .
C14 C 0.7285(3) 0.6225(3) 0.2423(2) 0.0404(7) Uani 1 1 d . . .
H14A H 0.8172 0.6440 0.2744 0.048 Uiso 1 1 calc R . .
C15 C 0.6679(3) 0.5359(3) 0.1606(2) 0.0379(7) Uani 1 1 d . . .
H15A H 0.7066 0.4861 0.1250 0.045 Uiso 1 1 calc R . .
C16 C 0.5430(3) 0.5335(3) 0.13796(19) 0.0317(6) Uani 1 1 d . . .
H16A H 0.4781 0.4800 0.0839 0.038 Uiso 1 1 calc R . .
C17 C 0.3718(3) 0.3295(3) 0.2927(2) 0.0370(7) Uani 1 1 d . . .
C18 C 0.4937(4) 0.4043(4) 0.3551(2) 0.0443(8) Uani 1 1 d . . .
H18A H 0.5033 0.4626 0.4113 0.053 Uiso 1 1 calc R . .
C19 C 0.5974(4) 0.3793(4) 0.3239(3) 0.0530(10) Uani 1 1 d . . .
H19A H 0.6915 0.4156 0.3548 0.064 Uiso 1 1 calc R . .
C20 C 0.5440(4) 0.2937(4) 0.2417(3) 0.0515(9) Uani 1 1 d . . .
H20A H 0.5938 0.2590 0.2044 0.062 Uiso 1 1 calc R . .
C21 C 0.4068(4) 0.2648(3) 0.2214(2) 0.0423(8) Uani 1 1 d . . .
H21A H 0.3446 0.2078 0.1668 0.051 Uiso 1 1 calc R . .
C22 C 0.5561(5) 0.9442(4) 0.2968(3) 0.0601(11) Uani 1 1 d . . .
H22A H 0.5037 0.9174 0.3427 0.090 Uiso 1 1 calc R . .
H22B H 0.5684 1.0312 0.2912 0.090 Uiso 1 1 calc R . .
H22C H 0.6458 0.9516 0.3095 0.090 Uiso 1 1 calc R . .
C23 C 0.2944(5) 0.8103(6) 0.1703(4) 0.0790(16) Uani 1 1 d . . .
H23A H 0.2384 0.7808 0.2144 0.118 Uiso 1 1 calc R . .
H23B H 0.2457 0.7475 0.1156 0.118 Uiso 1 1 calc R . .
H23C H 0.3120 0.9003 0.1681 0.118 Uiso 1 1 calc R . .
C24 C 0.5677(4) 0.8722(4) 0.1087(2) 0.0460(8) Uani 1 1 d . . .
C25 C 0.4919(6) 0.7719(5) 0.0235(3) 0.0703(14) Uani 1 1 d . . .
H25A H 0.5468 0.8016 -0.0210 0.105 Uiso 1 1 calc R . .
H25B H 0.4035 0.7671 0.0105 0.105 Uiso 1 1 calc R . .
H25C H 0.4769 0.6831 0.0264 0.105 Uiso 1 1 calc R . .
C26 C 0.7089(5) 0.8855(5) 0.1267(3) 0.0609(11) Uani 1 1 d . . .
H26A H 0.7606 0.9152 0.0809 0.091 Uiso 1 1 calc R . .
H26B H 0.6983 0.7984 0.1303 0.091 Uiso 1 1 calc R . .
H26C H 0.7583 0.9515 0.1803 0.091 Uiso 1 1 calc R . .
C27 C 0.5906(6) 1.0112(4) 0.1028(3) 0.0672(13) Uani 1 1 d . . .
H27A H 0.6455 1.0401 0.0582 0.101 Uiso 1 1 calc R . .
H27B H 0.6389 1.0761 0.1570 0.101 Uiso 1 1 calc R . .
H27C H 0.5020 1.0058 0.0895 0.101 Uiso 1 1 calc R . .
C28 C 0.2153(8) 0.2974(6) 0.4780(3) 0.146(4) Uani 1 1 d . . .
H28A H 0.2310 0.3895 0.4937 0.219 Uiso 1 1 calc R . .
H28B H 0.3022 0.2983 0.4887 0.219 Uiso 1 1 calc R . .
H28C H 0.1508 0.2433 0.5117 0.219 Uiso 1 1 calc R . .
C29 C -0.0255(6) 0.2175(7) 0.3444(5) 0.125(3) Uani 1 1 d . . .
H29A H -0.0109 0.3092 0.3579 0.188 Uiso 1 1 calc R . .
H29B H -0.0861 0.1664 0.3809 0.188 Uiso 1 1 calc R . .
H29C H -0.0674 0.1743 0.2851 0.188 Uiso 1 1 calc R . .
C30 C 0.1142(5) 0.0444(4) 0.3362(3) 0.0747(17) Uani 1 1 d . . .
C31 C 0.2452(7) 0.0439(6) 0.3661(4) 0.116(3) Uani 1 1 d . . .
H31A H 0.2291 -0.0484 0.3521 0.173 Uiso 1 1 calc R . .
H31B H 0.2707 0.0805 0.4274 0.173 Uiso 1 1 calc R . .
H31C H 0.3193 0.0991 0.3378 0.173 Uiso 1 1 calc R . .
C32 C -0.0027(8) -0.0446(6) 0.3803(4) 0.147(4) Uani 1 1 d . . .
H32A H -0.0168 -0.1361 0.3667 0.221 Uiso 1 1 calc R . .
H32B H -0.0871 -0.0462 0.3605 0.221 Uiso 1 1 calc R . .
H32C H 0.0217 -0.0077 0.4416 0.221 Uiso 1 1 calc R . .
C33 C 0.0731(5) -0.0169(4) 0.2417(3) 0.0592(11) Uani 1 1 d . . .
H33A H 0.0593 -0.1083 0.2296 0.089 Uiso 1 1 calc R . .
H33B H 0.1456 0.0377 0.2122 0.089 Uiso 1 1 calc R . .
H33C H -0.0121 -0.0196 0.2224 0.089 Uiso 1 1 calc R . .
C34 C 0.1765(5) 0.3938(5) 0.0240(3) 0.0676(13) Uani 1 1 d . . .
H34A H 0.2573 0.4047 -0.0028 0.081 Uiso 1 1 calc R . .
H34B H 0.1822 0.4826 0.0408 0.081 Uiso 1 1 calc R . .
C35 C 0.0514(6) 0.2995(6) -0.0347(4) 0.093(2) Uani 1 1 d . . .
H35A H -0.0083 0.3395 -0.0385 0.112 Uiso 1 1 calc R . .
H35B H 0.0733 0.2775 -0.0917 0.112 Uiso 1 1 calc R . .
C36 C -0.0169(6) 0.1805(6) -0.0043(3) 0.091(2) Uani 1 1 d . . .
H36A H -0.0246 0.1026 -0.0460 0.110 Uiso 1 1 calc R . .
H36B H -0.1102 0.1624 0.0043 0.110 Uiso 1 1 calc R . .
C37 C 0.0633(5) 0.2014(4) 0.0761(3) 0.0683(13) Uani 1 1 d . . .
H37A H 0.0050 0.1844 0.1210 0.082 Uiso 1 1 calc R . .
H37B H 0.1012 0.1397 0.0701 0.082 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.263(3) . ?
Sm1 N1 2.263(3) . ?
Sm1 O2 2.430(2) . ?
Sm1 O1 2.460(3) . ?
Sm1 C12 2.912(3) . ?
Sm1 C17 2.940(4) . ?
Sm1 I1 3.0763(5) . ?
Sm1 Fe1 3.3713(6) . ?
Fe1 C20 2.031(4) . ?
Fe1 C19 2.032(4) . ?
Fe1 C15 2.034(3) . ?
Fe1 C14 2.038(3) . ?
Fe1 C18 2.051(3) . ?
Fe1 C16 2.053(3) . ?
Fe1 C21 2.053(3) . ?
Fe1 C13 2.057(3) . ?
Fe1 C17 2.115(3) . ?
Fe1 C12 2.120(3) . ?
Si1 N1 1.725(3) . ?
Si1 C22 1.876(4) . ?
Si1 C23 1.877(5) . ?
Si1 C24 1.904(4) . ?
Si2 N2 1.717(3) . ?
Si2 C29 1.864(7) . ?
Si2 C28 1.887(5) . ?
Si2 C30 1.908(6) . ?
N1 C12 1.402(4) . ?
N2 C17 1.404(5) . ?
O1 C8 1.436(5) . ?
O1 C11 1.444(6) . ?
O2 C34 1.446(5) . ?
O2 C37 1.447(5) . ?
C8 C9 1.492(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.440(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.465(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C16 1.438(4) . ?
C12 C13 1.440(4) . ?
C13 C14 1.421(5) . ?
C13 H13A 1.0000 . ?
C14 C15 1.418(5) . ?
C14 H14A 1.0000 . ?
C15 C16 1.423(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 1.0000 . ?
C17 C21 1.437(5) . ?
C17 C18 1.442(5) . ?
C18 C19 1.423(6) . ?
C18 H18A 1.0000 . ?
C19 C20 1.416(6) . ?
C19 H19A 1.0000 . ?
C20 C21 1.422(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.531(6) . ?
C24 C25 1.534(6) . ?
C24 C27 1.539(5) . ?
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 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.517(6) . ?
C30 C31 1.535(9) . ?
C30 C32 1.548(6) . ?
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 C35 1.453(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.430(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.470(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 N1 131.62(10) . . ?
N2 Sm1 O2 94.31(10) . . ?
N1 Sm1 O2 93.88(9) . . ?
N2 Sm1 O1 90.89(11) . . ?
N1 Sm1 O1 92.34(10) . . ?
O2 Sm1 O1 166.00(9) . . ?
N2 Sm1 C12 104.33(9) . . ?
N1 Sm1 C12 28.02(9) . . ?
O2 Sm1 C12 90.65(8) . . ?
O1 Sm1 C12 100.65(9) . . ?
N2 Sm1 C17 27.59(9) . . ?
N1 Sm1 C17 104.59(9) . . ?
O2 Sm1 C17 91.84(9) . . ?
O1 Sm1 C17 98.71(10) . . ?
C12 Sm1 C17 76.89(9) . . ?
N2 Sm1 I1 114.16(7) . . ?
N1 Sm1 I1 114.21(7) . . ?
O2 Sm1 I1 81.12(6) . . ?
O1 Sm1 I1 84.90(7) . . ?
C12 Sm1 I1 141.07(6) . . ?
C17 Sm1 I1 140.89(6) . . ?
N2 Sm1 Fe1 65.97(7) . . ?
N1 Sm1 Fe1 66.50(7) . . ?
O2 Sm1 Fe1 89.63(6) . . ?
O1 Sm1 Fe1 104.36(7) . . ?
C12 Sm1 Fe1 38.57(6) . . ?
C17 Sm1 Fe1 38.40(6) . . ?
I1 Sm1 Fe1 170.737(12) . . ?
C20 Fe1 C19 40.78(18) . . ?
C20 Fe1 C15 98.82(15) . . ?
C19 Fe1 C15 114.88(16) . . ?
C20 Fe1 C14 112.43(16) . . ?
C19 Fe1 C14 99.45(16) . . ?
C15 Fe1 C14 40.76(14) . . ?
C20 Fe1 C18 68.52(17) . . ?
C19 Fe1 C18 40.79(16) . . ?
C15 Fe1 C18 153.68(15) . . ?
C14 Fe1 C18 121.06(15) . . ?
C20 Fe1 C16 120.26(16) . . ?
C19 Fe1 C16 153.40(16) . . ?
C15 Fe1 C16 40.74(12) . . ?
C14 Fe1 C16 68.36(14) . . ?
C18 Fe1 C16 165.28(14) . . ?
C20 Fe1 C21 40.76(16) . . ?
C19 Fe1 C21 68.51(17) . . ?
C15 Fe1 C21 117.73(14) . . ?
C14 Fe1 C21 149.96(15) . . ?
C18 Fe1 C21 68.28(14) . . ?
C16 Fe1 C21 109.79(14) . . ?
C20 Fe1 C13 150.15(15) . . ?
C19 Fe1 C13 118.54(16) . . ?
C15 Fe1 C13 68.46(13) . . ?
C14 Fe1 C13 40.62(13) . . ?
C18 Fe1 C13 110.70(14) . . ?
C16 Fe1 C13 68.17(13) . . ?
C21 Fe1 C13 168.81(14) . . ?
C20 Fe1 C17 68.13(15) . . ?
C19 Fe1 C17 68.21(15) . . ?
C15 Fe1 C17 157.00(14) . . ?
C14 Fe1 C17 161.13(14) . . ?
C18 Fe1 C17 40.46(13) . . ?
C16 Fe1 C17 128.76(13) . . ?
C21 Fe1 C17 40.31(13) . . ?
C13 Fe1 C17 131.83(13) . . ?
C20 Fe1 C12 160.17(15) . . ?
C19 Fe1 C12 157.86(16) . . ?
C15 Fe1 C12 68.05(12) . . ?
C14 Fe1 C12 67.90(13) . . ?
C18 Fe1 C12 129.45(14) . . ?
C16 Fe1 C12 40.28(11) . . ?
C21 Fe1 C12 131.22(14) . . ?
C13 Fe1 C12 40.29(11) . . ?
C17 Fe1 C12 118.43(13) . . ?
C20 Fe1 Sm1 122.35(12) . . ?
C19 Fe1 Sm1 124.94(12) . . ?
C15 Fe1 Sm1 119.98(10) . . ?
C14 Fe1 Sm1 124.95(10) . . ?
C18 Fe1 Sm1 85.68(11) . . ?
C16 Fe1 Sm1 79.61(8) . . ?
C21 Fe1 Sm1 82.22(11) . . ?
C13 Fe1 Sm1 86.60(9) . . ?
C17 Fe1 Sm1 59.69(10) . . ?
C12 Fe1 Sm1 58.91(7) . . ?
N1 Si1 C22 112.19(17) . . ?
N1 Si1 C23 107.0(2) . . ?
C22 Si1 C23 108.1(2) . . ?
N1 Si1 C24 113.31(15) . . ?
C22 Si1 C24 107.5(2) . . ?
C23 Si1 C24 108.6(2) . . ?
N2 Si2 C29 106.3(3) . . ?
N2 Si2 C28 112.06(19) . . ?
C29 Si2 C28 108.4(4) . . ?
N2 Si2 C30 113.25(19) . . ?
C29 Si2 C30 109.6(3) . . ?
C28 Si2 C30 107.1(3) . . ?
C12 N1 Si1 119.2(2) . . ?
C12 N1 Sm1 102.68(19) . . ?
Si1 N1 Sm1 136.67(14) . . ?
C17 N2 Si2 119.0(3) . . ?
C17 N2 Sm1 104.1(2) . . ?
Si2 N2 Sm1 135.53(18) . . ?
C8 O1 C11 108.5(4) . . ?
C8 O1 Sm1 118.5(2) . . ?
C11 O1 Sm1 133.0(3) . . ?
C34 O2 C37 108.2(3) . . ?
C34 O2 Sm1 121.8(2) . . ?
C37 O2 Sm1 123.2(2) . . ?
O1 C8 C9 107.0(4) . . ?
O1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 103.7(5) . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
C8 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C9 C10 C11 109.9(5) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O1 C11 C10 105.8(5) . . ?
O1 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
O1 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
N1 C12 C16 125.7(3) . . ?
N1 C12 C13 127.9(3) . . ?
C16 C12 C13 106.3(3) . . ?
N1 C12 Fe1 131.5(2) . . ?
C16 C12 Fe1 67.34(17) . . ?
C13 C12 Fe1 67.49(17) . . ?
N1 C12 Sm1 49.30(14) . . ?
C16 C12 Sm1 107.61(19) . . ?
C13 C12 Sm1 120.2(2) . . ?
Fe1 C12 Sm1 82.51(9) . . ?
C14 C13 C12 108.6(3) . . ?
C14 C13 Fe1 68.98(18) . . ?
C12 C13 Fe1 72.22(17) . . ?
C14 C13 H13A 125.7 . . ?
C12 C13 H13A 125.7 . . ?
Fe1 C13 H13A 125.7 . . ?
C15 C14 C13 108.3(3) . . ?
C15 C14 Fe1 69.47(18) . . ?
C13 C14 Fe1 70.40(18) . . ?
C15 C14 H14A 125.9 . . ?
C13 C14 H14A 125.9 . . ?
Fe1 C14 H14A 125.9 . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 Fe1 69.77(19) . . ?
C16 C15 Fe1 70.34(17) . . ?
C14 C15 H15A 126.0 . . ?
C16 C15 H15A 126.0 . . ?
Fe1 C15 H15A 126.0 . . ?
C15 C16 C12 108.7(3) . . ?
C15 C16 Fe1 68.92(18) . . ?
C12 C16 Fe1 72.37(17) . . ?
C15 C16 H16A 125.6 . . ?
C12 C16 H16A 125.6 . . ?
Fe1 C16 H16A 125.6 . . ?
N2 C17 C21 126.3(3) . . ?
N2 C17 C18 127.4(3) . . ?
C21 C17 C18 106.2(3) . . ?
N2 C17 Fe1 130.1(2) . . ?
C21 C17 Fe1 67.52(18) . . ?
C18 C17 Fe1 67.37(18) . . ?
N2 C17 Sm1 48.28(17) . . ?
C21 C17 Sm1 110.8(2) . . ?
C18 C17 Sm1 116.7(2) . . ?
Fe1 C17 Sm1 81.91(10) . . ?
C19 C18 C17 108.6(3) . . ?
C19 C18 Fe1 68.9(2) . . ?
C17 C18 Fe1 72.18(19) . . ?
C19 C18 H18A 125.7 . . ?
C17 C18 H18A 125.7 . . ?
Fe1 C18 H18A 125.7 . . ?
C20 C19 C18 108.1(3) . . ?
C20 C19 Fe1 69.6(2) . . ?
C18 C19 Fe1 70.3(2) . . ?
C20 C19 H19A 125.9 . . ?
C18 C19 H19A 125.9 . . ?
Fe1 C19 H19A 125.9 . . ?
C19 C20 C21 108.2(4) . . ?
C19 C20 Fe1 69.6(2) . . ?
C21 C20 Fe1 70.4(2) . . ?
C19 C20 H20A 125.9 . . ?
C21 C20 H20A 125.9 . . ?
Fe1 C20 H20A 125.9 . . ?
C20 C21 C17 108.7(3) . . ?
C20 C21 Fe1 68.8(2) . . ?
C17 C21 Fe1 72.18(18) . . ?
C20 C21 H21A 125.6 . . ?
C17 C21 H21A 125.6 . . ?
Fe1 C21 H21A 125.6 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.5(4) . . ?
C26 C24 C27 107.2(4) . . ?
C25 C24 C27 108.8(3) . . ?
C26 C24 Si1 111.8(3) . . ?
C25 C24 Si1 109.6(3) . . ?
C27 C24 Si1 109.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C30 C31 108.9(5) . . ?
C33 C30 C32 107.8(4) . . ?
C31 C30 C32 109.1(5) . . ?
C33 C30 Si2 110.6(3) . . ?
C31 C30 Si2 110.6(3) . . ?
C32 C30 Si2 109.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 C35 107.2(4) . . ?
O2 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O2 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C34 108.3(4) . . ?
C36 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 108.1(4) . . ?
C35 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O2 C37 C36 106.6(4) . . ?
O2 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.622
_refine_diff_density_min         -2.946
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_(NNTBS)TbI(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404612'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Fe I N2 O2 Si2 Tb'
_chemical_formula_weight         872.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.130(4)
_cell_length_b                   11.608(5)
_cell_length_c                   16.122(9)
_cell_angle_alpha                101.564(6)
_cell_angle_beta                 91.881(6)
_cell_angle_gamma                118.404(4)
_cell_volume                     1775.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_T_max  0.6894
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24683
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         30.65
_reflns_number_total             9991
_reflns_number_gt                7766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+13.8788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9991
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24507(3) 0.48469(3) 0.241699(18) 0.03649(10) Uani 1 1 d . . .
Fe1 Fe 0.53605(7) 0.46842(7) 0.24579(4) 0.02488(16) Uani 1 1 d . A .
I1 I -0.02679(12) 0.4867(3) 0.1942(2) 0.0529(6) Uani 0.527(8) 1 d P A 1
I1A I -0.04013(19) 0.4403(4) 0.2245(2) 0.0590(10) Uani 0.473(8) 1 d P A 2
Si1 Si 0.1328(3) 0.2277(3) 0.36361(15) 0.1117(14) Uani 1 1 d . . .
Si2 Si 0.45628(19) 0.81571(19) 0.19562(10) 0.0374(4) Uani 1 1 d . . .
N1 N 0.2374(6) 0.3240(6) 0.3001(3) 0.0469(15) Uani 1 1 d . A .
N2 N 0.4153(5) 0.6556(5) 0.2025(3) 0.0304(10) Uani 1 1 d . A .
O1 O 0.2663(5) 0.6228(5) 0.3797(3) 0.0598(15) Uani 1 1 d . A .
O2 O 0.1716(4) 0.3432(4) 0.1005(2) 0.0355(9) Uani 1 1 d . A .
C1 C 0.3882(9) 0.6702(10) 0.4398(5) 0.066(2) Uani 1 1 d . . .
H1A H 0.4688 0.6908 0.4090 0.079 Uiso 1 1 calc R A .
H1B H 0.3761 0.5989 0.4690 0.079 Uiso 1 1 calc R . .
C2 C 0.4134(15) 0.7927(14) 0.5037(8) 0.116(4) Uani 1 1 d . A .
H2A H 0.4487 0.7948 0.5614 0.139 Uiso 1 1 calc R . .
H2B H 0.4783 0.8761 0.4872 0.139 Uiso 1 1 calc R . .
C3 C 0.2759(15) 0.7737(14) 0.4990(8) 0.116(4) Uani 1 1 d . . .
H3A H 0.2813 0.8627 0.5053 0.139 Uiso 1 1 calc R A .
H3B H 0.2342 0.7374 0.5477 0.139 Uiso 1 1 calc R . .
C4 C 0.1828(12) 0.6798(14) 0.4170(8) 0.115(5) Uani 1 1 d . A .
H4A H 0.0942 0.6092 0.4282 0.138 Uiso 1 1 calc R . .
H4B H 0.1642 0.7296 0.3798 0.138 Uiso 1 1 calc R . .
C5 C 0.0613(8) 0.2032(7) 0.0810(5) 0.056(2) Uani 1 1 d . . .
H5A H 0.0000 0.1885 0.1255 0.067 Uiso 1 1 calc R A .
H5B H 0.0998 0.1414 0.0777 0.067 Uiso 1 1 calc R . .
C6 C -0.0160(10) 0.1797(11) -0.0035(6) 0.091(4) Uani 1 1 d . A .
H6A H -0.0198 0.1018 -0.0446 0.109 Uiso 1 1 calc R . .
H6B H -0.1118 0.1594 0.0028 0.109 Uiso 1 1 calc R . .
C7 C 0.0535(10) 0.2993(11) -0.0346(6) 0.084(3) Uani 1 1 d . . .
H7A H -0.0076 0.3382 -0.0401 0.101 Uiso 1 1 calc R A .
H7B H 0.0787 0.2771 -0.0916 0.101 Uiso 1 1 calc R . .
C8 C 0.1772(8) 0.3956(8) 0.0263(4) 0.056(2) Uani 1 1 d . A .
H8A H 0.2607 0.4078 0.0004 0.067 Uiso 1 1 calc R . .
H8B H 0.1811 0.4844 0.0425 0.067 Uiso 1 1 calc R . .
C9 C 0.3652(7) 0.3317(6) 0.2925(4) 0.0379(14) Uani 1 1 d . A .
C10 C 0.4004(7) 0.2665(6) 0.2199(4) 0.0386(14) Uani 1 1 d . . .
H10A H 0.3375 0.2107 0.1646 0.046 Uiso 1 1 calc R A .
C11 C 0.5376(8) 0.2929(6) 0.2387(4) 0.0444(15) Uani 1 1 d . A .
H11A H 0.5872 0.2574 0.2000 0.053 Uiso 1 1 calc R . .
C12 C 0.5921(8) 0.3789(7) 0.3230(4) 0.0473(17) Uani 1 1 d . . .
H12A H 0.6870 0.4146 0.3538 0.057 Uiso 1 1 calc R A .
C13 C 0.4875(7) 0.4049(6) 0.3555(4) 0.0405(15) Uani 1 1 d . A .
H13A H 0.4973 0.4637 0.4128 0.049 Uiso 1 1 calc R . .
C14 C 0.5212(5) 0.6228(5) 0.2049(3) 0.0241(10) Uani 1 1 d . A .
C141 C 0.5399(5) 0.5349(5) 0.1371(3) 0.0267(10) Uani 1 1 d . . .
H14A H 0.4751 0.4808 0.0822 0.032 Uiso 1 1 calc R A .
C15 C 0.6651(6) 0.5372(6) 0.1600(4) 0.0326(12) Uani 1 1 d . A .
H15A H 0.7051 0.4873 0.1239 0.039 Uiso 1 1 calc R . .
C16 C 0.7247(5) 0.6245(6) 0.2427(4) 0.0319(12) Uani 1 1 d . . .
H16A H 0.8140 0.6463 0.2753 0.038 Uiso 1 1 calc R A .
C17 C 0.6357(5) 0.6753(5) 0.2716(3) 0.0278(10) Uani 1 1 d . A .
H17A H 0.6510 0.7379 0.3284 0.033 Uiso 1 1 calc R . .
C18 C 0.2121(11) 0.2999(10) 0.4809(5) 0.1117(14) Uani 1 1 d . A .
H18A H 0.2289 0.3928 0.4992 0.167 Uiso 1 1 calc R . .
H18B H 0.2996 0.2996 0.4887 0.167 Uiso 1 1 calc R . .
H18C H 0.1485 0.2446 0.5155 0.167 Uiso 1 1 calc R . .
C19 C -0.0357(11) 0.2220(10) 0.3455(5) 0.1117(14) Uani 1 1 d . A .
H19A H -0.0213 0.3142 0.3590 0.167 Uiso 1 1 calc R . .
H19B H -0.0974 0.1709 0.3825 0.167 Uiso 1 1 calc R . .
H19C H -0.0773 0.1779 0.2854 0.167 Uiso 1 1 calc R . .
C20 C 0.1064(12) 0.0479(10) 0.3374(5) 0.1117(14) Uani 1 1 d . A .
C21 C -0.0158(11) -0.0399(10) 0.3793(5) 0.1117(14) Uani 1 1 d . . .
H21A H -0.0307 -0.1323 0.3664 0.167 Uiso 1 1 calc R A .
H21B H -0.0992 -0.0409 0.3567 0.167 Uiso 1 1 calc R . .
H21C H 0.0046 -0.0026 0.4414 0.167 Uiso 1 1 calc R . .
C22 C 0.0671(8) -0.0139(8) 0.2411(5) 0.057(2) Uani 1 1 d . . .
H22A H 0.0538 -0.1057 0.2286 0.086 Uiso 1 1 calc R A .
H22B H 0.1411 0.0413 0.2116 0.086 Uiso 1 1 calc R . .
H22C H -0.0187 -0.0171 0.2211 0.086 Uiso 1 1 calc R . .
C23 C 0.2359(15) 0.0462(12) 0.3683(8) 0.160(9) Uani 1 1 d . . .
H23A H 0.2191 -0.0468 0.3540 0.240 Uiso 1 1 calc R A .
H23B H 0.2597 0.0828 0.4305 0.240 Uiso 1 1 calc R . .
H23C H 0.3123 0.1017 0.3404 0.240 Uiso 1 1 calc R . .
C24 C 0.5515(9) 0.9452(7) 0.2986(4) 0.0497(18) Uani 1 1 d . A .
H24A H 0.4978 0.9185 0.3450 0.075 Uiso 1 1 calc R . .
H24B H 0.5651 1.0331 0.2934 0.075 Uiso 1 1 calc R . .
H24C H 0.6415 0.9516 0.3113 0.075 Uiso 1 1 calc R . .
C25 C 0.2890(10) 0.8126(11) 0.1697(7) 0.077(3) Uani 1 1 d . A .
H25A H 0.2311 0.7832 0.2140 0.116 Uiso 1 1 calc R . .
H25B H 0.2408 0.7495 0.1140 0.116 Uiso 1 1 calc R . .
H25C H 0.3078 0.9033 0.1675 0.116 Uiso 1 1 calc R . .
C26 C 0.5657(8) 0.8728(6) 0.1087(4) 0.0425(15) Uani 1 1 d . A .
C27 C 0.7066(8) 0.8857(7) 0.1267(5) 0.0482(17) Uani 1 1 d . . .
H27A H 0.7594 0.9153 0.0804 0.072 Uiso 1 1 calc R A .
H27B H 0.6955 0.7979 0.1302 0.072 Uiso 1 1 calc R . .
H27C H 0.7559 0.9522 0.1811 0.072 Uiso 1 1 calc R . .
C28 C 0.5879(10) 1.0116(7) 0.1025(5) 0.061(2) Uani 1 1 d . . .
H28A H 0.6442 1.0408 0.0575 0.092 Uiso 1 1 calc R A .
H28B H 0.6354 1.0774 0.1574 0.092 Uiso 1 1 calc R . .
H28C H 0.4983 1.0054 0.0887 0.092 Uiso 1 1 calc R . .
C29 C 0.4907(10) 0.7709(7) 0.0220(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.5472 0.8006 -0.0228 0.085 Uiso 1 1 calc R A .
H29B H 0.4014 0.7654 0.0085 0.085 Uiso 1 1 calc R . .
H29C H 0.4759 0.6817 0.0253 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 N1 2.220(7) . ?
Tb1 N2 2.220(5) . ?
Tb1 O2 2.377(4) . ?
Tb1 O1 2.399(4) . ?
Tb1 C14 2.860(5) . ?
Tb1 C9 2.896(7) . ?
Tb1 I1A 2.9578(17) . ?
Tb1 I1 3.109(2) . ?
Tb1 Fe1 3.3320(15) . ?
Fe1 C15 2.023(6) . ?
Fe1 C12 2.026(7) . ?
Fe1 C11 2.026(7) . ?
Fe1 C16 2.029(5) . ?
Fe1 C10 2.036(6) . ?
Fe1 C13 2.042(6) . ?
Fe1 C141 2.046(5) . ?
Fe1 C17 2.050(5) . ?
Fe1 C9 2.099(6) . ?
Fe1 C14 2.103(5) . ?
Si1 N1 1.718(6) . ?
Si1 C19 1.857(15) . ?
Si1 C18 1.900(9) . ?
Si1 C20 1.916(14) . ?
Si2 N2 1.719(6) . ?
Si2 C24 1.872(7) . ?
Si2 C25 1.876(9) . ?
Si2 C26 1.898(7) . ?
N1 C9 1.394(9) . ?
N2 C14 1.401(7) . ?
O1 C1 1.440(10) . ?
O1 C4 1.457(11) . ?
O2 C8 1.439(8) . ?
O2 C5 1.455(8) . ?
C1 C2 1.475(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.436(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.505(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.490(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.435(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.454(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.432(9) . ?
C9 C13 1.438(8) . ?
C10 C11 1.417(10) . ?
C10 H10A 1.0000 . ?
C11 C12 1.428(9) . ?
C11 H11A 1.0000 . ?
C12 C13 1.425(11) . ?
C12 H12A 1.0000 . ?
C13 H13A 1.0000 . ?
C14 C141 1.432(7) . ?
C14 C17 1.436(7) . ?
C141 C15 1.417(8) . ?
C141 H14A 1.0000 . ?
C15 C16 1.415(8) . ?
C15 H15A 1.0000 . ?
C16 C17 1.422(8) . ?
C16 H16A 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.52(2) . ?
C20 C22 1.526(10) . ?
C20 C21 1.537(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C27 1.515(11) . ?
C26 C28 1.534(9) . ?
C26 C29 1.539(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Tb1 N2 133.06(19) . . ?
N1 Tb1 O2 93.51(17) . . ?
N2 Tb1 O2 93.22(15) . . ?
N1 Tb1 O1 91.2(2) . . ?
N2 Tb1 O1 92.81(18) . . ?
O2 Tb1 O1 166.46(17) . . ?
N1 Tb1 C14 104.99(18) . . ?
N2 Tb1 C14 28.64(16) . . ?
O2 Tb1 C14 90.17(14) . . ?
O1 Tb1 C14 100.86(16) . . ?
N1 Tb1 C9 27.82(18) . . ?
N2 Tb1 C9 105.73(17) . . ?
O2 Tb1 C9 90.87(16) . . ?
O1 Tb1 C9 99.1(2) . . ?
C14 Tb1 C9 77.31(16) . . ?
N1 Tb1 I1A 105.68(19) . . ?
N2 Tb1 I1A 121.24(17) . . ?
O2 Tb1 I1A 83.31(11) . . ?
O1 Tb1 I1A 83.20(14) . . ?
C14 Tb1 I1A 148.96(16) . . ?
C9 Tb1 I1A 132.88(16) . . ?
N1 Tb1 I1 119.40(16) . . ?
N2 Tb1 I1 107.50(14) . . ?
O2 Tb1 I1 79.61(11) . . ?
O1 Tb1 I1 87.02(15) . . ?
C14 Tb1 I1 134.80(13) . . ?
C9 Tb1 I1 145.83(13) . . ?
I1A Tb1 I1 14.21(5) . . ?
N1 Tb1 Fe1 66.39(15) . . ?
N2 Tb1 Fe1 67.36(12) . . ?
O2 Tb1 Fe1 88.91(11) . . ?
O1 Tb1 Fe1 104.60(14) . . ?
C14 Tb1 Fe1 38.78(11) . . ?
C9 Tb1 Fe1 38.60(12) . . ?
I1A Tb1 Fe1 168.61(7) . . ?
I1 Tb1 Fe1 167.27(6) . . ?
C15 Fe1 C12 114.5(3) . . ?
C15 Fe1 C11 98.4(3) . . ?
C12 Fe1 C11 41.3(3) . . ?
C15 Fe1 C16 40.9(2) . . ?
C12 Fe1 C16 99.5(3) . . ?
C11 Fe1 C16 112.9(3) . . ?
C15 Fe1 C10 117.8(2) . . ?
C12 Fe1 C10 68.8(3) . . ?
C11 Fe1 C10 40.8(3) . . ?
C16 Fe1 C10 150.6(3) . . ?
C15 Fe1 C13 153.4(3) . . ?
C12 Fe1 C13 41.0(3) . . ?
C11 Fe1 C13 69.1(3) . . ?
C16 Fe1 C13 120.9(2) . . ?
C10 Fe1 C13 68.5(2) . . ?
C15 Fe1 C141 40.8(2) . . ?
C12 Fe1 C141 152.9(3) . . ?
C11 Fe1 C141 119.4(2) . . ?
C16 Fe1 C141 68.3(2) . . ?
C10 Fe1 C141 109.4(2) . . ?
C13 Fe1 C141 165.5(3) . . ?
C15 Fe1 C17 68.8(2) . . ?
C12 Fe1 C17 119.0(2) . . ?
C11 Fe1 C17 151.1(3) . . ?
C16 Fe1 C17 40.8(2) . . ?
C10 Fe1 C17 167.9(3) . . ?
C13 Fe1 C17 110.6(2) . . ?
C141 Fe1 C17 68.2(2) . . ?
C15 Fe1 C9 157.2(2) . . ?
C12 Fe1 C9 68.6(3) . . ?
C11 Fe1 C9 68.6(3) . . ?
C16 Fe1 C9 161.0(2) . . ?
C10 Fe1 C9 40.5(2) . . ?
C13 Fe1 C9 40.6(2) . . ?
C141 Fe1 C9 128.6(2) . . ?
C17 Fe1 C9 131.1(2) . . ?
C15 Fe1 C14 68.4(2) . . ?
C12 Fe1 C14 158.5(2) . . ?
C11 Fe1 C14 159.2(2) . . ?
C16 Fe1 C14 68.2(2) . . ?
C10 Fe1 C14 130.2(2) . . ?
C13 Fe1 C14 129.5(2) . . ?
C141 Fe1 C14 40.3(2) . . ?
C17 Fe1 C14 40.43(19) . . ?
C9 Fe1 C14 117.7(2) . . ?
C15 Fe1 Tb1 120.20(18) . . ?
C12 Fe1 Tb1 125.1(2) . . ?
C11 Fe1 Tb1 122.3(2) . . ?
C16 Fe1 Tb1 124.49(17) . . ?
C10 Fe1 Tb1 82.0(2) . . ?
C13 Fe1 Tb1 85.7(2) . . ?
C141 Fe1 Tb1 79.87(15) . . ?
C17 Fe1 Tb1 85.84(15) . . ?
C9 Fe1 Tb1 59.4(2) . . ?
C14 Fe1 Tb1 58.40(13) . . ?
N1 Si1 C19 106.8(4) . . ?
N1 Si1 C18 111.6(3) . . ?
C19 Si1 C18 111.4(5) . . ?
N1 Si1 C20 112.5(4) . . ?
C19 Si1 C20 109.9(5) . . ?
C18 Si1 C20 104.7(6) . . ?
N2 Si2 C24 112.3(3) . . ?
N2 Si2 C25 106.9(4) . . ?
C24 Si2 C25 108.6(4) . . ?
N2 Si2 C26 113.2(3) . . ?
C24 Si2 C26 107.4(3) . . ?
C25 Si2 C26 108.3(4) . . ?
C9 N1 Si1 119.3(5) . . ?
C9 N1 Tb1 104.2(4) . . ?
Si1 N1 Tb1 135.2(4) . . ?
C14 N2 Si2 118.6(4) . . ?
C14 N2 Tb1 101.9(3) . . ?
Si2 N2 Tb1 137.5(2) . . ?
C1 O1 C4 109.2(7) . . ?
C1 O1 Tb1 117.6(4) . . ?
C4 O1 Tb1 133.1(6) . . ?
C8 O2 C5 109.1(5) . . ?
C8 O2 Tb1 122.1(4) . . ?
C5 O2 Tb1 122.4(4) . . ?
O1 C1 C2 109.9(9) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 99.9(9) . . ?
C3 C2 H2A 111.8 . . ?
C1 C2 H2A 111.8 . . ?
C3 C2 H2B 111.8 . . ?
C1 C2 H2B 111.8 . . ?
H2A C2 H2B 109.5 . . ?
C2 C3 C4 114.0(10) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O1 C4 C3 101.1(10) . . ?
O1 C4 H4A 111.6 . . ?
C3 C4 H4A 111.6 . . ?
O1 C4 H4B 111.6 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.4 . . ?
O2 C5 C6 105.5(6) . . ?
O2 C5 H5A 110.6 . . ?
C6 C5 H5A 110.6 . . ?
O2 C5 H5B 110.6 . . ?
C6 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C5 108.5(7) . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C6 C7 C8 107.9(7) . . ?
C6 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 C7 107.8(6) . . ?
O2 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
O2 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N1 C9 C10 126.4(5) . . ?
N1 C9 C13 127.4(6) . . ?
C10 C9 C13 106.2(6) . . ?
N1 C9 Fe1 129.9(5) . . ?
C10 C9 Fe1 67.4(3) . . ?
C13 C9 Fe1 67.6(3) . . ?
N1 C9 Tb1 48.0(3) . . ?
C10 C9 Tb1 110.7(4) . . ?
C13 C9 Tb1 117.0(4) . . ?
Fe1 C9 Tb1 82.0(2) . . ?
C11 C10 C9 109.5(5) . . ?
C11 C10 Fe1 69.2(4) . . ?
C9 C10 Fe1 72.1(3) . . ?
C11 C10 H10A 125.2 . . ?
C9 C10 H10A 125.2 . . ?
Fe1 C10 H10A 125.2 . . ?
C10 C11 C12 107.6(6) . . ?
C10 C11 Fe1 70.0(4) . . ?
C12 C11 Fe1 69.4(4) . . ?
C10 C11 H11A 126.2 . . ?
C12 C11 H11A 126.2 . . ?
Fe1 C11 H11A 126.2 . . ?
C13 C12 C11 108.0(6) . . ?
C13 C12 Fe1 70.1(4) . . ?
C11 C12 Fe1 69.4(4) . . ?
C13 C12 H12A 126.0 . . ?
C11 C12 H12A 126.0 . . ?
Fe1 C12 H12A 126.0 . . ?
C12 C13 C9 108.7(6) . . ?
C12 C13 Fe1 68.9(4) . . ?
C9 C13 Fe1 71.8(3) . . ?
C12 C13 H13A 125.7 . . ?
C9 C13 H13A 125.7 . . ?
Fe1 C13 H13A 125.7 . . ?
N2 C14 C141 125.6(5) . . ?
N2 C14 C17 127.9(5) . . ?
C141 C14 C17 106.4(4) . . ?
N2 C14 Fe1 132.1(4) . . ?
C141 C14 Fe1 67.7(3) . . ?
C17 C14 Fe1 67.8(3) . . ?
N2 C14 Tb1 49.4(3) . . ?
C141 C14 Tb1 108.9(3) . . ?
C17 C14 Tb1 119.7(3) . . ?
Fe1 C14 Tb1 82.83(16) . . ?
C15 C141 C14 109.0(5) . . ?
C15 C141 Fe1 68.8(3) . . ?
C14 C141 Fe1 72.0(3) . . ?
C15 C141 H14A 125.5 . . ?
C14 C141 H14A 125.5 . . ?
Fe1 C141 H14A 125.5 . . ?
C16 C15 C141 107.8(5) . . ?
C16 C15 Fe1 69.8(3) . . ?
C141 C15 Fe1 70.5(3) . . ?
C16 C15 H15A 126.1 . . ?
C141 C15 H15A 126.1 . . ?
Fe1 C15 H15A 126.1 . . ?
C15 C16 C17 108.4(5) . . ?
C15 C16 Fe1 69.3(3) . . ?
C17 C16 Fe1 70.4(3) . . ?
C15 C16 H16A 125.8 . . ?
C17 C16 H16A 125.8 . . ?
Fe1 C16 H16A 125.8 . . ?
C16 C17 C14 108.3(5) . . ?
C16 C17 Fe1 68.8(3) . . ?
C14 C17 Fe1 71.8(3) . . ?
C16 C17 H17A 125.8 . . ?
C14 C17 H17A 125.8 . . ?
Fe1 C17 H17A 125.8 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.0(11) . . ?
C23 C20 C21 110.6(11) . . ?
C22 C20 C21 106.8(6) . . ?
C23 C20 Si1 111.4(7) . . ?
C22 C20 Si1 110.4(9) . . ?
C21 C20 Si1 108.5(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 107.7(6) . . ?
C27 C26 C29 109.0(6) . . ?
C28 C26 C29 108.8(6) . . ?
C27 C26 Si2 112.2(4) . . ?
C28 C26 Si2 109.6(5) . . ?
C29 C26 Si2 109.5(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.910
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.075
_refine_diff_density_min         -5.085
_refine_diff_density_rms         0.173
####################################################################### 
# 
# 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_(NNTBS)TmI(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404613'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Fe I N2 O2 Si2 Tm'
_chemical_formula_weight         882.61

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.140(3)
_cell_length_b                   11.605(3)
_cell_length_c                   16.073(7)
_cell_angle_alpha                101.474(5)
_cell_angle_beta                 92.374(5)
_cell_angle_gamma                118.292(3)
_cell_volume                     1770.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24486
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         30.59
_reflns_number_total             9915
_reflns_number_gt                8240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0280P)²+22.8153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9915
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.24427(3) 0.48600(3) 0.239536(18) 0.03296(9) Uani 1 1 d . . .
Fe1 Fe 0.53632(9) 0.46820(8) 0.24678(5) 0.02347(17) Uani 1 1 d . A .
Si1 Si 0.4553(2) 0.8147(2) 0.19609(12) 0.0331(4) Uani 1 1 d . . .
I1 I -0.02359(12) 0.4856(2) 0.1892(2) 0.0432(5) Uani 0.563(9) 1 d P A 1
I1A I -0.0352(2) 0.4429(5) 0.2189(3) 0.0498(11) Uani 0.437(9) 1 d P A 2
Si2 Si 0.1300(4) 0.2323(3) 0.36126(16) 0.0976(13) Uani 1 1 d . . .
N1 N 0.4141(5) 0.6543(5) 0.2036(3) 0.0273(10) Uani 1 1 d . A .
N2 N 0.2353(6) 0.3284(6) 0.2986(3) 0.0427(16) Uani 1 1 d . A .
O1 O 0.2652(6) 0.6226(6) 0.3745(3) 0.0519(15) Uani 1 1 d . A .
O2 O 0.1764(5) 0.3455(4) 0.1020(3) 0.0314(10) Uani 1 1 d . A .
C8 C 0.3873(9) 0.6694(10) 0.4362(5) 0.057(2) Uani 1 1 d . . .
H8A H 0.4690 0.6926 0.4066 0.068 Uiso 1 1 calc R A .
H8B H 0.3756 0.5977 0.4650 0.068 Uiso 1 1 calc R . .
C9 C 0.4072(15) 0.7916(13) 0.5010(8) 0.094(3) Uani 1 1 d . A .
H9A H 0.4482 0.7978 0.5587 0.113 Uiso 1 1 calc R . .
H9B H 0.4650 0.8759 0.4833 0.113 Uiso 1 1 calc R . .
C10 C 0.2650(15) 0.7623(13) 0.4985(7) 0.094(3) Uani 1 1 d . . .
H10A H 0.2624 0.8480 0.5123 0.113 Uiso 1 1 calc R A .
H10B H 0.2237 0.7126 0.5424 0.113 Uiso 1 1 calc R . .
C11 C 0.1809(13) 0.6783(15) 0.4105(8) 0.097(5) Uani 1 1 d . A .
H11A H 0.0886 0.6061 0.4152 0.117 Uiso 1 1 calc R . .
H11B H 0.1700 0.7351 0.3756 0.117 Uiso 1 1 calc R . .
C12 C 0.5208(6) 0.6223(5) 0.2057(3) 0.0215(10) Uani 1 1 d . A .
C13 C 0.6362(6) 0.6743(6) 0.2730(4) 0.0244(11) Uani 1 1 d . . .
H13A H 0.6513 0.7364 0.3301 0.029 Uiso 1 1 calc R A .
C14 C 0.7263(6) 0.6250(6) 0.2447(4) 0.0289(12) Uani 1 1 d . A .
H14A H 0.8157 0.6472 0.2778 0.035 Uiso 1 1 calc R . .
C15 C 0.6654(6) 0.5367(7) 0.1611(4) 0.0308(13) Uani 1 1 d . . .
H15A H 0.7051 0.4864 0.1253 0.037 Uiso 1 1 calc R A .
C16 C 0.5394(6) 0.5324(6) 0.1374(4) 0.0253(11) Uani 1 1 d . A .
H16A H 0.4747 0.4776 0.0822 0.030 Uiso 1 1 calc R . .
C17 C 0.3632(8) 0.3335(6) 0.2923(4) 0.0359(16) Uani 1 1 d . A .
C18 C 0.4863(8) 0.4051(7) 0.3567(4) 0.0414(18) Uani 1 1 d . . .
H18A H 0.4967 0.4645 0.4140 0.050 Uiso 1 1 calc R A .
C19 C 0.5888(9) 0.3766(7) 0.3258(5) 0.0455(19) Uani 1 1 d . A .
H19A H 0.6831 0.4117 0.3578 0.055 Uiso 1 1 calc R . .
C20 C 0.5359(9) 0.2910(7) 0.2406(5) 0.0426(17) Uani 1 1 d . . .
H20A H 0.5858 0.2548 0.2029 0.051 Uiso 1 1 calc R A .
C21 C 0.3986(8) 0.2658(6) 0.2198(4) 0.0358(15) Uani 1 1 d . A .
H21A H 0.3365 0.2103 0.1638 0.043 Uiso 1 1 calc R . .
C22 C 0.5512(9) 0.9446(8) 0.2999(4) 0.0437(18) Uani 1 1 d . A .
H22A H 0.4945 0.9218 0.3455 0.066 Uiso 1 1 calc R . .
H22B H 0.5711 1.0338 0.2933 0.066 Uiso 1 1 calc R . .
H22C H 0.6380 0.9459 0.3153 0.066 Uiso 1 1 calc R . .
C23 C 0.2893(11) 0.8138(13) 0.1702(8) 0.074(3) Uani 1 1 d . A .
H23A H 0.2282 0.7768 0.2114 0.111 Uiso 1 1 calc R . .
H23B H 0.2444 0.7577 0.1119 0.111 Uiso 1 1 calc R . .
H23C H 0.3083 0.9063 0.1736 0.111 Uiso 1 1 calc R . .
C24 C 0.5638(9) 0.8710(7) 0.1090(4) 0.0381(16) Uani 1 1 d . A .
C25 C 0.4883(10) 0.7697(8) 0.0219(4) 0.050(2) Uani 1 1 d . . .
H25A H 0.5426 0.8014 -0.0233 0.075 Uiso 1 1 calc R A .
H25B H 0.3975 0.7617 0.0094 0.075 Uiso 1 1 calc R . .
H25C H 0.4768 0.6813 0.0241 0.075 Uiso 1 1 calc R . .
C26 C 0.7064(8) 0.8846(8) 0.1278(5) 0.0419(17) Uani 1 1 d . . .
H26A H 0.7601 0.9173 0.0826 0.063 Uiso 1 1 calc R A .
H26B H 0.6958 0.7963 0.1293 0.063 Uiso 1 1 calc R . .
H26C H 0.7546 0.9488 0.1835 0.063 Uiso 1 1 calc R . .
C27 C 0.5879(11) 1.0108(8) 0.1034(5) 0.052(2) Uani 1 1 d . . .
H27A H 0.6367 1.0359 0.0550 0.078 Uiso 1 1 calc R A .
H27B H 0.6436 1.0777 0.1569 0.078 Uiso 1 1 calc R . .
H27C H 0.4988 1.0079 0.0947 0.078 Uiso 1 1 calc R . .
C28 C 0.1961(12) 0.3106(10) 0.4788(6) 0.0976(13) Uani 1 1 d . A .
H28A H 0.1297 0.2557 0.5121 0.146 Uiso 1 1 calc R . .
H28B H 0.2085 0.4020 0.4931 0.146 Uiso 1 1 calc R . .
H28C H 0.2849 0.3149 0.4928 0.146 Uiso 1 1 calc R . .
C29 C -0.0427(12) 0.2250(10) 0.3387(6) 0.0976(13) Uani 1 1 d . A .
H29A H -0.0741 0.1964 0.2765 0.146 Uiso 1 1 calc R . .
H29B H -0.0323 0.3146 0.3615 0.146 Uiso 1 1 calc R . .
H29C H -0.1108 0.1601 0.3664 0.146 Uiso 1 1 calc R . .
C30 C 0.1030(13) 0.0529(10) 0.3383(6) 0.0976(13) Uani 1 1 d . A .
C31 C 0.2319(12) 0.0548(10) 0.3734(6) 0.0976(13) Uani 1 1 d . . .
H31A H 0.2171 -0.0375 0.3607 0.146 Uiso 1 1 calc R A .
H31B H 0.2530 0.0928 0.4357 0.146 Uiso 1 1 calc R . .
H31C H 0.3092 0.1106 0.3465 0.146 Uiso 1 1 calc R . .
C32 C -0.0229(12) -0.0312(10) 0.3789(6) 0.0976(13) Uani 1 1 d . . .
H32A H -0.0345 -0.1218 0.3731 0.146 Uiso 1 1 calc R A .
H32B H -0.1059 -0.0385 0.3496 0.146 Uiso 1 1 calc R . .
H32C H -0.0082 0.0131 0.4400 0.146 Uiso 1 1 calc R . .
C33 C 0.0686(12) -0.0127(10) 0.2416(6) 0.0976(13) Uani 1 1 d . . .
H33A H 0.0660 -0.1001 0.2314 0.146 Uiso 1 1 calc R A .
H33B H 0.1395 0.0463 0.2123 0.146 Uiso 1 1 calc R . .
H33C H -0.0216 -0.0264 0.2192 0.146 Uiso 1 1 calc R . .
C34 C 0.1800(9) 0.3972(8) 0.0263(5) 0.051(2) Uani 1 1 d . . .
H34A H 0.2635 0.4105 0.0007 0.061 Uiso 1 1 calc R A .
H34B H 0.1820 0.4851 0.0420 0.061 Uiso 1 1 calc R . .
C35 C 0.0557(11) 0.2979(11) -0.0349(6) 0.074(3) Uani 1 1 d . A .
H35A H -0.0074 0.3347 -0.0408 0.089 Uiso 1 1 calc R . .
H35B H 0.0805 0.2759 -0.0921 0.089 Uiso 1 1 calc R . .
C36 C -0.0113(10) 0.1775(11) -0.0030(6) 0.072(3) Uani 1 1 d . . .
H36A H -0.0118 0.1006 -0.0432 0.086 Uiso 1 1 calc R A .
H36B H -0.1080 0.1541 0.0021 0.086 Uiso 1 1 calc R . .
C37 C 0.0662(9) 0.2052(8) 0.0822(5) 0.049(2) Uani 1 1 d . A .
H37A H 0.0047 0.1912 0.1264 0.059 Uiso 1 1 calc R . .
H37B H 0.1054 0.1441 0.0807 0.059 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 N1 2.183(6) . ?
Tm1 N2 2.187(7) . ?
Tm1 O2 2.318(4) . ?
Tm1 O1 2.348(5) . ?
Tm1 C12 2.855(5) . ?
Tm1 C17 2.887(8) . ?
Tm1 I1A 2.9028(17) . ?
Tm1 I1 3.057(2) . ?
Tm1 Fe1 3.3552(13) . ?
Fe1 C15 2.028(6) . ?
Fe1 C16 2.036(6) . ?
Fe1 C20 2.037(7) . ?
Fe1 C19 2.038(7) . ?
Fe1 C13 2.043(6) . ?
Fe1 C14 2.043(6) . ?
Fe1 C18 2.044(7) . ?
Fe1 C21 2.045(6) . ?
Fe1 C17 2.100(6) . ?
Fe1 C12 2.102(6) . ?
Si1 N1 1.725(6) . ?
Si1 C23 1.873(9) . ?
Si1 C22 1.877(7) . ?
Si1 C24 1.898(8) . ?
Si2 N2 1.714(6) . ?
Si2 C28 1.872(9) . ?
Si2 C29 1.901(16) . ?
Si2 C30 1.912(14) . ?
N1 C12 1.404(7) . ?
N2 C17 1.408(10) . ?
O1 C8 1.449(11) . ?
O1 C11 1.452(11) . ?
O2 C34 1.453(9) . ?
O2 C37 1.458(8) . ?
C8 C9 1.497(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.451(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.441(8) . ?
C12 C16 1.450(8) . ?
C13 C14 1.421(9) . ?
C13 H13A 1.0000 . ?
C14 C15 1.425(9) . ?
C14 H14A 1.0000 . ?
C15 C16 1.414(9) . ?
C15 H15A 1.0000 . ?
C16 H16A 1.0000 . ?
C17 C21 1.448(10) . ?
C17 C18 1.450(10) . ?
C18 C19 1.414(12) . ?
C18 H18A 1.0000 . ?
C19 C20 1.430(10) . ?
C19 H19A 1.0000 . ?
C20 C21 1.426(11) . ?
C20 H20A 1.0000 . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.531(11) . ?
C24 C27 1.535(10) . ?
C24 C25 1.536(9) . ?
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 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.51(2) . ?
C30 C33 1.531(12) . ?
C30 C32 1.542(12) . ?
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 C35 1.463(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.449(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.480(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Tm1 N2 132.6(2) . . ?
N1 Tm1 O2 93.96(17) . . ?
N2 Tm1 O2 92.83(19) . . ?
N1 Tm1 O1 92.00(19) . . ?
N2 Tm1 O1 91.1(2) . . ?
O2 Tm1 O1 167.65(19) . . ?
N1 Tm1 C12 28.60(17) . . ?
N2 Tm1 C12 104.8(2) . . ?
O2 Tm1 C12 89.78(16) . . ?
O1 Tm1 C12 100.55(17) . . ?
N1 Tm1 C17 105.14(19) . . ?
N2 Tm1 C17 28.1(2) . . ?
O2 Tm1 C17 89.63(17) . . ?
O1 Tm1 C17 99.2(2) . . ?
C12 Tm1 C17 76.84(18) . . ?
N1 Tm1 I1A 121.6(2) . . ?
N2 Tm1 I1A 105.7(2) . . ?
O2 Tm1 I1A 84.07(12) . . ?
O1 Tm1 I1A 83.59(15) . . ?
C12 Tm1 I1A 149.16(19) . . ?
C17 Tm1 I1A 133.09(19) . . ?
N1 Tm1 I1 108.48(15) . . ?
N2 Tm1 I1 118.87(18) . . ?
O2 Tm1 I1 80.38(12) . . ?
O1 Tm1 I1 87.48(16) . . ?
C12 Tm1 I1 135.51(14) . . ?
C17 Tm1 I1 145.44(15) . . ?
I1A Tm1 I1 13.71(8) . . ?
N1 Tm1 Fe1 67.03(14) . . ?
N2 Tm1 Fe1 66.49(17) . . ?
O2 Tm1 Fe1 87.75(12) . . ?
O1 Tm1 Fe1 104.54(16) . . ?
C12 Tm1 Fe1 38.51(12) . . ?
C17 Tm1 Fe1 38.40(13) . . ?
I1A Tm1 Fe1 168.43(8) . . ?
I1 Tm1 Fe1 167.07(6) . . ?
C15 Fe1 C16 40.7(2) . . ?
C15 Fe1 C20 99.0(3) . . ?
C16 Fe1 C20 119.3(3) . . ?
C15 Fe1 C19 115.6(3) . . ?
C16 Fe1 C19 153.5(3) . . ?
C20 Fe1 C19 41.1(3) . . ?
C15 Fe1 C13 68.8(2) . . ?
C16 Fe1 C13 68.8(2) . . ?
C20 Fe1 C13 151.3(3) . . ?
C19 Fe1 C13 119.4(3) . . ?
C15 Fe1 C14 41.0(2) . . ?
C16 Fe1 C14 68.8(3) . . ?
C20 Fe1 C14 113.4(3) . . ?
C19 Fe1 C14 100.5(3) . . ?
C13 Fe1 C14 40.7(2) . . ?
C15 Fe1 C18 154.0(3) . . ?
C16 Fe1 C18 165.1(3) . . ?
C20 Fe1 C18 68.9(3) . . ?
C19 Fe1 C18 40.5(4) . . ?
C13 Fe1 C18 110.5(3) . . ?
C14 Fe1 C18 121.1(3) . . ?
C15 Fe1 C21 117.8(3) . . ?
C16 Fe1 C21 108.6(3) . . ?
C20 Fe1 C21 40.9(3) . . ?
C19 Fe1 C21 68.6(3) . . ?
C13 Fe1 C21 167.5(3) . . ?
C14 Fe1 C21 150.9(3) . . ?
C18 Fe1 C21 68.7(3) . . ?
C15 Fe1 C17 157.3(2) . . ?
C16 Fe1 C17 127.5(3) . . ?
C20 Fe1 C17 69.1(3) . . ?
C19 Fe1 C17 68.6(3) . . ?
C13 Fe1 C17 130.5(3) . . ?
C14 Fe1 C17 161.2(2) . . ?
C18 Fe1 C17 40.9(3) . . ?
C21 Fe1 C17 40.9(3) . . ?
C15 Fe1 C12 68.6(2) . . ?
C16 Fe1 C12 41.0(2) . . ?
C20 Fe1 C12 159.6(3) . . ?
C19 Fe1 C12 158.7(3) . . ?
C13 Fe1 C12 40.7(2) . . ?
C14 Fe1 C12 68.5(2) . . ?
C18 Fe1 C12 128.9(3) . . ?
C21 Fe1 C12 129.6(3) . . ?
C17 Fe1 C12 116.3(3) . . ?
C15 Fe1 Tm1 119.7(2) . . ?
C16 Fe1 Tm1 79.51(17) . . ?
C20 Fe1 Tm1 122.1(3) . . ?
C19 Fe1 Tm1 124.5(3) . . ?
C13 Fe1 Tm1 85.79(17) . . ?
C14 Fe1 Tm1 124.27(19) . . ?
C18 Fe1 Tm1 85.6(3) . . ?
C21 Fe1 Tm1 81.8(2) . . ?
C17 Fe1 Tm1 58.6(2) . . ?
C12 Fe1 Tm1 57.76(15) . . ?
N1 Si1 C23 107.4(4) . . ?
N1 Si1 C22 112.1(3) . . ?
C23 Si1 C22 108.0(5) . . ?
N1 Si1 C24 113.4(3) . . ?
C23 Si1 C24 108.3(5) . . ?
C22 Si1 C24 107.5(4) . . ?
N2 Si2 C28 112.3(3) . . ?
N2 Si2 C29 106.4(5) . . ?
C28 Si2 C29 107.4(6) . . ?
N2 Si2 C30 113.7(4) . . ?
C28 Si2 C30 107.4(6) . . ?
C29 Si2 C30 109.5(5) . . ?
C12 N1 Si1 117.9(4) . . ?
C12 N1 Tm1 103.3(4) . . ?
Si1 N1 Tm1 137.2(3) . . ?
C17 N2 Si2 118.6(6) . . ?
C17 N2 Tm1 104.8(4) . . ?
Si2 N2 Tm1 135.4(4) . . ?
C8 O1 C11 109.8(7) . . ?
C8 O1 Tm1 117.5(5) . . ?
C11 O1 Tm1 132.7(6) . . ?
C34 O2 C37 108.7(5) . . ?
C34 O2 Tm1 121.5(4) . . ?
C37 O2 Tm1 122.4(4) . . ?
O1 C8 C9 108.1(9) . . ?
O1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 99.9(10) . . ?
C10 C9 H9A 111.8 . . ?
C8 C9 H9A 111.8 . . ?
C10 C9 H9B 111.8 . . ?
C8 C9 H9B 111.8 . . ?
H9A C9 H9B 109.5 . . ?
C9 C10 C11 111.1(10) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C10 101.9(10) . . ?
O1 C11 H11A 111.4 . . ?
C10 C11 H11A 111.4 . . ?
O1 C11 H11B 111.4 . . ?
C10 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
N1 C12 C13 128.1(5) . . ?
N1 C12 C16 126.1(5) . . ?
C13 C12 C16 105.8(5) . . ?
N1 C12 Fe1 131.5(4) . . ?
C13 C12 Fe1 67.5(3) . . ?
C16 C12 Fe1 67.1(3) . . ?
N1 C12 Tm1 48.1(3) . . ?
C13 C12 Tm1 120.7(4) . . ?
C16 C12 Tm1 108.7(4) . . ?
Fe1 C12 Tm1 83.73(18) . . ?
C14 C13 C12 109.2(5) . . ?
C14 C13 Fe1 69.6(3) . . ?
C12 C13 Fe1 71.9(3) . . ?
C14 C13 H13A 125.4 . . ?
C12 C13 H13A 125.4 . . ?
Fe1 C13 H13A 125.4 . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 Fe1 69.6(3) . . ?
C15 C14 Fe1 68.9(3) . . ?
C13 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
Fe1 C14 H14A 126.1 . . ?
C16 C15 C14 108.5(5) . . ?
C16 C15 Fe1 70.0(3) . . ?
C14 C15 Fe1 70.1(4) . . ?
C16 C15 H15A 125.8 . . ?
C14 C15 H15A 125.8 . . ?
Fe1 C15 H15A 125.8 . . ?
C15 C16 C12 108.8(5) . . ?
C15 C16 Fe1 69.3(4) . . ?
C12 C16 Fe1 71.9(3) . . ?
C15 C16 H16A 125.6 . . ?
C12 C16 H16A 125.6 . . ?
Fe1 C16 H16A 125.6 . . ?
N2 C17 C21 126.8(6) . . ?
N2 C17 C18 127.7(6) . . ?
C21 C17 C18 105.5(7) . . ?
N2 C17 Fe1 129.9(5) . . ?
C21 C17 Fe1 67.5(4) . . ?
C18 C17 Fe1 67.4(4) . . ?
N2 C17 Tm1 47.1(3) . . ?
C21 C17 Tm1 111.3(4) . . ?
C18 C17 Tm1 118.1(5) . . ?
Fe1 C17 Tm1 82.9(2) . . ?
C19 C18 C17 109.1(6) . . ?
C19 C18 Fe1 69.5(4) . . ?
C17 C18 Fe1 71.6(4) . . ?
C19 C18 H18A 125.4 . . ?
C17 C18 H18A 125.4 . . ?
Fe1 C18 H18A 125.4 . . ?
C18 C19 C20 108.6(7) . . ?
C18 C19 Fe1 70.0(4) . . ?
C20 C19 Fe1 69.4(4) . . ?
C18 C19 H19A 125.7 . . ?
C20 C19 H19A 125.7 . . ?
Fe1 C19 H19A 125.7 . . ?
C21 C20 C19 107.3(7) . . ?
C21 C20 Fe1 69.8(4) . . ?
C19 C20 Fe1 69.5(4) . . ?
C21 C20 H20A 126.3 . . ?
C19 C20 H20A 126.3 . . ?
Fe1 C20 H20A 126.3 . . ?
C20 C21 C17 109.4(6) . . ?
C20 C21 Fe1 69.3(4) . . ?
C17 C21 Fe1 71.6(3) . . ?
C20 C21 H21A 125.3 . . ?
C17 C21 H21A 125.3 . . ?
Fe1 C21 H21A 125.3 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C27 106.8(7) . . ?
C26 C24 C25 109.3(7) . . ?
C27 C24 C25 109.0(6) . . ?
C26 C24 Si1 112.3(5) . . ?
C27 C24 Si1 109.7(5) . . ?
C25 C24 Si1 109.7(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C33 108.4(11) . . ?
C31 C30 C32 112.4(11) . . ?
C33 C30 C32 107.3(7) . . ?
C31 C30 Si2 110.2(6) . . ?
C33 C30 Si2 111.3(9) . . ?
C32 C30 Si2 107.3(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 C35 107.4(7) . . ?
O2 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C34 108.1(7) . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 108.1(7) . . ?
C35 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O2 C37 C36 106.7(7) . . ?
O2 C37 H37A 110.4 . . ?
C36 C37 H37A 110.4 . . ?
O2 C37 H37B 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.951
_refine_diff_density_min         -6.267
_refine_diff_density_rms         0.194
####################################################################### 
# 
# 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_(NNTBS)YbI(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404614'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 Fe I N2 O2 Si2 Yb'
_chemical_formula_sum            'C30 H54 Fe I N2 O2 Si2 Yb'
_chemical_formula_weight         886.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5979(17)
_cell_length_b                   11.6945(17)
_cell_length_c                   16.109(2)
_cell_angle_alpha                76.069(2)
_cell_angle_beta                 78.510(2)
_cell_angle_gamma                56.888(2)
_cell_volume                     1770.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4909
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_process_details   'Twinabs (Bruker)'

_exptl_special_details           
; 
 crystal was a two component twin and refined BASF was  
 0.48.
The two component were related via a twin law
 0 -1 0 -1 0 0 0 0 -1

B-level alert PLAT_ALERT_1_B and 4_B should be ignored
as data was not merged due to twinning. C19 and C18 are THF carbons
with some disorder. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15981
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         28.33
_reflns_number_total             15982
_reflns_number_gt                13789
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0361P)²+2.9888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15982
_refine_ls_number_parameters     431
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.737805(19) 0.247896(17) 0.261175(10) 0.04864(6) Uani 1 1 d . . .
Fe1 Fe 0.43113(6) 0.53700(5) 0.25273(3) 0.03811(11) Uani 1 1 d . A .
I1 I 1.00642(10) -0.01998(6) 0.31297(10) 0.0559(3) Uani 0.559(4) 1 d P A 1
I1A I 0.97495(17) -0.03131(10) 0.28103(14) 0.0631(6) Uani 0.441(4) 1 d P A 2
Si1 Si 0.86014(12) 0.45561(13) 0.30437(7) 0.0482(2) Uani 1 1 d . . .
Si2 Si 0.6345(4) 0.1097(3) 0.14377(13) 0.0410(5) Uani 0.559(4) 1 d PU A 1
Si2A Si 0.5597(5) 0.1550(3) 0.13207(17) 0.0426(7) Uani 0.441(4) 1 d PU A 2
O1 O 0.8539(4) 0.2677(3) 0.1269(2) 0.0689(10) Uani 1 1 d . A .
O2 O 0.6668(3) 0.1787(3) 0.39833(15) 0.0458(6) Uani 1 1 d . A .
N1 N 0.7404(3) 0.4146(3) 0.29705(18) 0.0427(7) Uani 1 1 d . A .
N2 N 0.5916(5) 0.2354(4) 0.2018(2) 0.0601(10) Uani 1 1 d . A .
C1 C 0.4697(5) 0.3633(5) 0.2076(2) 0.0526(11) Uani 1 1 d . A .
C2 C 0.3659(5) 0.4001(5) 0.2795(2) 0.0504(10) Uani 1 1 d . . .
H2 H 0.3716 0.3414 0.3328 0.061 Uiso 1 1 calc R A .
C3 C 0.2557(5) 0.5358(5) 0.2583(3) 0.0577(11) Uani 1 1 d . A .
H3 H 0.1737 0.5836 0.2940 0.069 Uiso 1 1 calc R . .
C4 C 0.2885(5) 0.5896(6) 0.1735(3) 0.0601(12) Uani 1 1 d . . .
H4 H 0.2322 0.6796 0.1431 0.072 Uiso 1 1 calc R A .
C5 C 0.4188(5) 0.4862(5) 0.1430(2) 0.0554(11) Uani 1 1 d . A .
H5 H 0.4658 0.4955 0.0887 0.066 Uiso 1 1 calc R . .
C6 C 0.6012(4) 0.5217(4) 0.2943(2) 0.0370(7) Uani 1 1 d . A .
C7 C 0.4936(4) 0.5402(4) 0.3622(2) 0.0378(7) Uani 1 1 d . . .
H7 H 0.5038 0.4783 0.4147 0.045 Uiso 1 1 calc R A .
C8 C 0.3691(4) 0.6666(4) 0.3378(2) 0.0439(8) Uani 1 1 d . A .
H8 H 0.2826 0.7035 0.3710 0.053 Uiso 1 1 calc R . .
C9 C 0.3976(4) 0.7272(4) 0.2549(2) 0.0444(8) Uani 1 1 d . . .
H9 H 0.3339 0.8130 0.2236 0.053 Uiso 1 1 calc R A .
C10 C 0.5373(4) 0.6378(4) 0.2269(2) 0.0399(7) Uani 1 1 d . A .
H10 H 0.5818 0.6519 0.1726 0.048 Uiso 1 1 calc R . .
C11 C 0.8934(5) 0.5517(6) 0.2004(3) 0.0586(11) Uani 1 1 d . A .
H11A H 0.9266 0.4953 0.1550 0.088 Uiso 1 1 calc R . .
H11B H 0.9633 0.5708 0.2067 0.088 Uiso 1 1 calc R . .
H11C H 0.8076 0.6391 0.1852 0.088 Uiso 1 1 calc R . .
C12 C 1.0255(6) 0.2912(7) 0.3309(4) 0.0863(17) Uani 1 1 d . A .
H12A H 1.0150 0.2474 0.3896 0.129 Uiso 1 1 calc R . .
H12B H 1.0988 0.3108 0.3264 0.129 Uiso 1 1 calc R . .
H12C H 1.0498 0.2288 0.2908 0.129 Uiso 1 1 calc R . .
C13 C 0.8066(5) 0.5649(5) 0.3913(2) 0.0528(10) Uani 1 1 d . A .
C14 C 0.7800(6) 0.4904(6) 0.4782(3) 0.0660(14) Uani 1 1 d . . .
H14A H 0.7526 0.5472 0.5226 0.099 Uiso 1 1 calc R A .
H14B H 0.8644 0.4011 0.4926 0.099 Uiso 1 1 calc R . .
H14C H 0.7059 0.4754 0.4749 0.099 Uiso 1 1 calc R . .
C15 C 0.6774(5) 0.7067(5) 0.3721(3) 0.0583(11) Uani 1 1 d . . .
H15A H 0.6588 0.7626 0.4152 0.087 Uiso 1 1 calc R A .
H15B H 0.5987 0.6961 0.3739 0.087 Uiso 1 1 calc R . .
H15C H 0.6913 0.7527 0.3150 0.087 Uiso 1 1 calc R . .
C16 C 0.9222(6) 0.5898(7) 0.3969(3) 0.0697(14) Uani 1 1 d . . .
H16A H 0.9342 0.6442 0.3430 0.105 Uiso 1 1 calc R A .
H16B H 1.0088 0.5007 0.4069 0.105 Uiso 1 1 calc R . .
H16C H 0.8971 0.6404 0.4444 0.105 Uiso 1 1 calc R . .
C17 C 0.7812(6) 0.3897(6) 0.0642(3) 0.0712(14) Uani 1 1 d . . .
H17A H 0.7249 0.4729 0.0924 0.085 Uiso 1 1 calc R A .
H17B H 0.7190 0.3805 0.0357 0.085 Uiso 1 1 calc R . .
C18 C 0.8867(8) 0.4021(8) 0.0003(3) 0.0848(18) Uani 1 1 d . A .
H18A H 0.8539 0.4392 -0.0580 0.102 Uiso 1 1 calc R . .
H18B H 0.9118 0.4623 0.0156 0.102 Uiso 1 1 calc R . .
C19 C 1.0017(9) 0.2605(10) 0.0056(5) 0.139(4) Uani 1 1 d . . .
H19A H 1.0898 0.2586 -0.0046 0.167 Uiso 1 1 calc R A .
H19B H 0.9992 0.2167 -0.0390 0.167 Uiso 1 1 calc R . .
C20 C 0.9934(8) 0.1830(8) 0.0918(5) 0.113(3) Uani 1 1 d . A .
H20A H 1.0124 0.0911 0.0875 0.136 Uiso 1 1 calc R . .
H20B H 1.0605 0.1701 0.1281 0.136 Uiso 1 1 calc R . .
C21 C 0.6351(6) 0.0699(5) 0.4182(3) 0.0635(12) Uani 1 1 d . . .
H21A H 0.6803 0.0096 0.3735 0.076 Uiso 1 1 calc R A .
H21B H 0.5342 0.1104 0.4212 0.076 Uiso 1 1 calc R . .
C22 C 0.6888(8) -0.0104(6) 0.5023(3) 0.0813(18) Uani 1 1 d . A .
H22A H 0.6143 -0.0142 0.5429 0.098 Uiso 1 1 calc R . .
H22B H 0.7642 -0.1062 0.4958 0.098 Uiso 1 1 calc R . .
C23 C 0.7402(8) 0.0578(6) 0.5347(3) 0.0857(19) Uani 1 1 d . . .
H23A H 0.8406 -0.0044 0.5406 0.103 Uiso 1 1 calc R A .
H23B H 0.6930 0.0818 0.5918 0.103 Uiso 1 1 calc R . .
C24 C 0.7132(6) 0.1825(6) 0.4742(3) 0.0650(13) Uani 1 1 d . A .
H24A H 0.6413 0.2655 0.4999 0.078 Uiso 1 1 calc R . .
H24B H 0.7984 0.1860 0.4591 0.078 Uiso 1 1 calc R . .
C25 C 0.6641(12) 0.1651(10) 0.0254(5) 0.060(2) Uani 0.559(4) 1 d PU A 1
H25A H 0.5825 0.2540 0.0060 0.090 Uiso 0.559(4) 1 calc PR A 1
H25B H 0.6805 0.0953 -0.0065 0.090 Uiso 0.559(4) 1 calc PR A 1
H25C H 0.7447 0.1749 0.0152 0.090 Uiso 0.559(4) 1 calc PR A 1
C26 C 0.7932(10) -0.0599(9) 0.1768(6) 0.0560(19) Uani 0.559(4) 1 d PU A 1
H26A H 0.7812 -0.0916 0.2382 0.084 Uiso 0.559(4) 1 calc PR A 1
H26B H 0.8730 -0.0488 0.1654 0.084 Uiso 0.559(4) 1 calc PR A 1
H26C H 0.8085 -0.1283 0.1440 0.084 Uiso 0.559(4) 1 calc PR A 1
C27 C 0.4816(11) 0.0854(10) 0.1591(5) 0.0461(16) Uani 0.559(4) 1 d PU A 1
C28 C 0.3589(11) 0.2107(10) 0.1129(6) 0.0588(19) Uani 0.559(4) 1 d PU A 1
H28A H 0.3874 0.2257 0.0517 0.088 Uiso 0.559(4) 1 calc PR A 1
H28B H 0.3274 0.2929 0.1377 0.088 Uiso 0.559(4) 1 calc PR A 1
H28C H 0.2834 0.1936 0.1196 0.088 Uiso 0.559(4) 1 calc PR A 1
C29 C 0.4348(19) 0.061(2) 0.2531(13) 0.052(4) Uani 0.559(4) 1 d PU A 1
H29A H 0.5124 -0.0194 0.2832 0.078 Uiso 0.559(4) 1 calc PR A 1
H29B H 0.3595 0.0443 0.2581 0.078 Uiso 0.559(4) 1 calc PR A 1
H29C H 0.4023 0.1428 0.2788 0.078 Uiso 0.559(4) 1 calc PR A 1
C30 C 0.5248(10) -0.0426(9) 0.1207(5) 0.0532(19) Uani 0.559(4) 1 d PU A 1
H30A H 0.5513 -0.0281 0.0592 0.080 Uiso 0.559(4) 1 calc PR A 1
H30B H 0.4472 -0.0568 0.1292 0.080 Uiso 0.559(4) 1 calc PR A 1
H30C H 0.6035 -0.1242 0.1493 0.080 Uiso 0.559(4) 1 calc PR A 1
C25A C 0.5505(16) 0.2371(13) 0.0158(6) 0.065(3) Uani 0.441(4) 1 d PU A 2
H25D H 0.6292 0.2495 -0.0032 0.098 Uiso 0.441(4) 1 calc PR A 2
H25E H 0.4642 0.3272 0.0089 0.098 Uiso 0.441(4) 1 calc PR A 2
H25F H 0.5532 0.1772 -0.0189 0.098 Uiso 0.441(4) 1 calc PR A 2
C26A C 0.7230(13) -0.0179(11) 0.1411(8) 0.059(2) Uani 0.441(4) 1 d PU A 2
H26D H 0.8023 -0.0058 0.1258 0.088 Uiso 0.441(4) 1 calc PR A 2
H26E H 0.7260 -0.0722 0.1021 0.088 Uiso 0.441(4) 1 calc PR A 2
H26F H 0.7267 -0.0664 0.2002 0.088 Uiso 0.441(4) 1 calc PR A 2
C27A C 0.4048(12) 0.1321(11) 0.1624(6) 0.0405(18) Uani 0.441(4) 1 d PU A 2
C28A C 0.2702(12) 0.2695(11) 0.1394(6) 0.051(2) Uani 0.441(4) 1 d PU A 2
H28D H 0.2602 0.3402 0.1678 0.077 Uiso 0.441(4) 1 calc PR A 2
H28E H 0.1916 0.2570 0.1587 0.077 Uiso 0.441(4) 1 calc PR A 2
H28F H 0.2729 0.2991 0.0771 0.077 Uiso 0.441(4) 1 calc PR A 2
C29A C 0.4202(13) 0.0250(12) 0.1156(6) 0.054(2) Uani 0.441(4) 1 d PU A 2
H29D H 0.5068 -0.0628 0.1287 0.082 Uiso 0.441(4) 1 calc PR A 2
H29E H 0.4214 0.0578 0.0536 0.082 Uiso 0.441(4) 1 calc PR A 2
H29F H 0.3423 0.0113 0.1344 0.082 Uiso 0.441(4) 1 calc PR A 2
C30A C 0.395(2) 0.081(3) 0.2609(14) 0.043(4) Uani 0.441(4) 1 d PU A 2
H30D H 0.4815 -0.0065 0.2761 0.065 Uiso 0.441(4) 1 calc PR A 2
H30E H 0.3179 0.0655 0.2761 0.065 Uiso 0.441(4) 1 calc PR A 2
H30F H 0.3805 0.1502 0.2923 0.065 Uiso 0.441(4) 1 calc PR 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
Yb1 N1 2.179(3) . ?
Yb1 N2 2.189(4) . ?
Yb1 O2 2.315(2) . ?
Yb1 O1 2.341(3) . ?
Yb1 C6 2.827(3) . ?
Yb1 C1 2.857(5) . ?
Yb1 I1A 2.8921(9) . ?
Yb1 I1 3.0545(10) . ?
Yb1 Fe1 3.3065(7) . ?
Yb1 Si2 3.480(2) . ?
Fe1 C4 2.023(4) . ?
Fe1 C3 2.027(4) . ?
Fe1 C8 2.027(4) . ?
Fe1 C2 2.045(4) . ?
Fe1 C9 2.046(4) . ?
Fe1 C5 2.049(4) . ?
Fe1 C7 2.051(3) . ?
Fe1 C10 2.055(3) . ?
Fe1 C1 2.109(4) . ?
Fe1 C6 2.111(4) . ?
Si1 N1 1.730(3) . ?
Si1 C12 1.860(6) . ?
Si1 C11 1.878(4) . ?
Si1 C13 1.905(5) . ?
Si2 N2 1.721(4) . ?
Si2 C26 1.870(10) . ?
Si2 C25 1.887(7) . ?
Si2 C27 1.905(9) . ?
Si2A N2 1.827(5) . ?
Si2A C26A 1.865(12) . ?
Si2A C25A 1.882(10) . ?
Si2A C27A 1.910(11) . ?
O1 C20 1.440(7) . ?
O1 C17 1.449(6) . ?
O2 C24 1.449(5) . ?
O2 C21 1.458(5) . ?
N1 C6 1.403(5) . ?
N2 C1 1.396(6) . ?
C1 C2 1.447(6) . ?
C1 C5 1.447(6) . ?
C2 C3 1.402(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.431(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.441(5) . ?
C6 C10 1.443(5) . ?
C7 C8 1.428(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.522(7) . ?
C13 C14 1.532(5) . ?
C13 C16 1.542(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.482(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.446(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.483(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.480(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.451(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.453(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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 C29 1.517(19) . ?
C27 C28 1.531(12) . ?
C27 C30 1.542(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C29A 1.525(13) . ?
C27A C28A 1.536(15) . ?
C27A C30A 1.56(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
N1 Yb1 N2 134.86(13) . . ?
N1 Yb1 O2 94.24(10) . . ?
N2 Yb1 O2 92.98(11) . . ?
N1 Yb1 O1 91.81(11) . . ?
N2 Yb1 O1 90.83(13) . . ?
O2 Yb1 O1 167.07(11) . . ?
N2 Yb1 C6 106.57(13) . . ?
O2 Yb1 C6 90.27(9) . . ?
O1 Yb1 C6 100.49(10) . . ?
N1 Yb1 C1 107.11(12) . . ?
O2 Yb1 C1 90.09(10) . . ?
O1 Yb1 C1 99.04(12) . . ?
C6 Yb1 C1 78.36(11) . . ?
N1 Yb1 I1A 120.60(11) . . ?
N2 Yb1 I1A 104.45(12) . . ?
O2 Yb1 I1A 84.04(8) . . ?
O1 Yb1 I1A 83.04(9) . . ?
C6 Yb1 I1A 148.71(10) . . ?
C1 Yb1 I1A 132.20(11) . . ?
N1 Yb1 I1 107.00(9) . . ?
N2 Yb1 I1 118.13(11) . . ?
O2 Yb1 I1 79.82(8) . . ?
O1 Yb1 I1 87.48(10) . . ?
C6 Yb1 I1 134.50(8) . . ?
C1 Yb1 I1 145.00(9) . . ?
N1 Yb1 Fe1 68.25(9) . . ?
N2 Yb1 Fe1 67.50(10) . . ?
O2 Yb1 Fe1 88.30(7) . . ?
O1 Yb1 Fe1 104.57(9) . . ?
I1A Yb1 Fe1 168.64(4) . . ?
I1 Yb1 Fe1 166.95(3) . . ?
N1 Yb1 Si2 154.46(9) . . ?
O2 Yb1 Si2 99.55(7) . . ?
O1 Yb1 Si2 79.33(10) . . ?
C6 Yb1 Si2 128.91(9) . . ?
C1 Yb1 Si2 51.87(10) . . ?
I1A Yb1 Si2 82.37(6) . . ?
I1 Yb1 Si2 96.58(5) . . ?
Fe1 Yb1 Si2 90.66(6) . . ?
C4 Fe1 C8 115.5(2) . . ?
C3 Fe1 C8 99.14(19) . . ?
C4 Fe1 C2 68.55(17) . . ?
C8 Fe1 C2 117.69(16) . . ?
C4 Fe1 C9 100.62(18) . . ?
C3 Fe1 C9 113.89(19) . . ?
C2 Fe1 C9 150.79(18) . . ?
C3 Fe1 C5 68.68(19) . . ?
C8 Fe1 C5 153.98(18) . . ?
C2 Fe1 C5 68.40(15) . . ?
C9 Fe1 C5 121.51(16) . . ?
C4 Fe1 C7 154.05(19) . . ?
C3 Fe1 C7 119.86(16) . . ?
C8 Fe1 C7 40.99(15) . . ?
C2 Fe1 C7 109.13(15) . . ?
C9 Fe1 C7 68.37(15) . . ?
C5 Fe1 C7 164.78(18) . . ?
C4 Fe1 C10 119.25(16) . . ?
C3 Fe1 C10 151.55(18) . . ?
C8 Fe1 C10 68.62(15) . . ?
C2 Fe1 C10 167.96(18) . . ?
C5 Fe1 C10 110.84(15) . . ?
C7 Fe1 C10 68.24(14) . . ?
C4 Fe1 C1 68.5(2) . . ?
C3 Fe1 C1 68.4(2) . . ?
C8 Fe1 C1 157.12(15) . . ?
C9 Fe1 C1 161.45(15) . . ?
C5 Fe1 C1 40.71(16) . . ?
C7 Fe1 C1 127.72(16) . . ?
C10 Fe1 C1 130.93(16) . . ?
C4 Fe1 C6 158.41(15) . . ?
C3 Fe1 C6 159.61(15) . . ?
C8 Fe1 C6 68.63(15) . . ?
C2 Fe1 C6 130.02(16) . . ?
C9 Fe1 C6 68.08(15) . . ?
C5 Fe1 C6 128.99(17) . . ?
C1 Fe1 C6 116.68(17) . . ?
C4 Fe1 Yb1 124.37(16) . . ?
C3 Fe1 Yb1 121.61(15) . . ?
C8 Fe1 Yb1 119.87(12) . . ?
C2 Fe1 Yb1 81.93(14) . . ?
C9 Fe1 Yb1 124.17(12) . . ?
C5 Fe1 Yb1 85.49(15) . . ?
C7 Fe1 Yb1 79.29(10) . . ?
C10 Fe1 Yb1 86.03(11) . . ?
C1 Fe1 Yb1 58.83(14) . . ?
C6 Fe1 Yb1 58.01(9) . . ?
N1 Si1 C12 108.0(2) . . ?
N1 Si1 C11 111.94(18) . . ?
C12 Si1 C11 108.0(3) . . ?
N1 Si1 C13 113.12(17) . . ?
C12 Si1 C13 108.0(3) . . ?
C11 Si1 C13 107.6(2) . . ?
N2 Si2 C26 113.6(3) . . ?
N2 Si2 C25 111.3(3) . . ?
C26 Si2 C25 107.4(5) . . ?
N2 Si2 C27 107.4(3) . . ?
C26 Si2 C27 109.4(4) . . ?
C25 Si2 C27 107.6(4) . . ?
C26 Si2 Yb1 86.0(3) . . ?
C25 Si2 Yb1 109.5(2) . . ?
C27 Si2 Yb1 132.8(3) . . ?
N2 Si2A C26A 99.3(4) . . ?
N2 Si2A C25A 114.5(4) . . ?
C26A Si2A C25A 107.7(6) . . ?
N2 Si2A C27A 118.6(3) . . ?
C26A Si2A C27A 109.7(5) . . ?
C25A Si2A C27A 106.4(5) . . ?
C20 O1 C17 108.8(4) . . ?
C20 O1 Yb1 132.6(4) . . ?
C17 O1 Yb1 118.5(3) . . ?
C24 O2 C21 108.6(3) . . ?
C24 O2 Yb1 122.1(2) . . ?
C21 O2 Yb1 122.6(2) . . ?
C6 N1 Si1 118.0(2) . . ?
C6 N1 Yb1 102.0(2) . . ?
Si1 N1 Yb1 138.28(18) . . ?
C1 N2 Si2 130.0(4) . . ?
C1 N2 Si2A 105.4(3) . . ?
C1 N2 Yb1 103.4(2) . . ?
Si2 N2 Yb1 125.3(3) . . ?
Si2A N2 Yb1 149.4(3) . . ?
N2 C1 C2 127.0(4) . . ?
N2 C1 C5 127.6(4) . . ?
C2 C1 C5 105.3(4) . . ?
N2 C1 Fe1 130.1(3) . . ?
C2 C1 Fe1 67.3(2) . . ?
C5 C1 Fe1 67.4(2) . . ?
C2 C1 Yb1 111.0(3) . . ?
C5 C1 Yb1 117.4(3) . . ?
Fe1 C1 Yb1 82.01(13) . . ?
C3 C2 C1 109.5(4) . . ?
C3 C2 Fe1 69.2(2) . . ?
C1 C2 Fe1 72.0(2) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe1 C2 H2 125.2 . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 Fe1 70.6(3) . . ?
C4 C3 Fe1 69.2(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 125.8 . . ?
C5 C4 C3 108.2(4) . . ?
C5 C4 Fe1 70.8(2) . . ?
C3 C4 Fe1 69.4(2) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 125.5 . . ?
C4 C5 C1 109.1(4) . . ?
C4 C5 Fe1 68.8(2) . . ?
C1 C5 Fe1 71.9(2) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 125.4 . . ?
N1 C6 C7 125.7(3) . . ?
N1 C6 C10 128.2(3) . . ?
C7 C6 C10 106.0(3) . . ?
N1 C6 Fe1 131.4(2) . . ?
C7 C6 Fe1 67.56(19) . . ?
C10 C6 Fe1 67.7(2) . . ?
C7 C6 Yb1 108.3(2) . . ?
C10 C6 Yb1 120.5(2) . . ?
Fe1 C6 Yb1 82.71(11) . . ?
C8 C7 C6 108.8(3) . . ?
C8 C7 Fe1 68.6(2) . . ?
C6 C7 Fe1 71.97(19) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe1 C7 H7 125.4 . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 Fe1 70.3(2) . . ?
C7 C8 Fe1 70.43(19) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
Fe1 C8 H8 124.8 . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 Fe1 68.8(2) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.8 . . ?
C9 C10 C6 109.0(3) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 Fe1 71.8(2) . . ?
C9 C10 H10 125.5 . . ?
C6 C10 H10 125.5 . . ?
Fe1 C10 H10 124.8 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 108.9(4) . . ?
C15 C13 C16 106.7(4) . . ?
C14 C13 C16 109.3(3) . . ?
C15 C13 Si1 112.1(3) . . ?
C14 C13 Si1 109.9(3) . . ?
C16 C13 Si1 109.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 107.3(5) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C17 102.5(5) . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C18 C19 C20 109.4(5) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O1 C20 C19 104.7(6) . . ?
O1 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O1 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
O2 C21 C22 106.4(4) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 C21 108.0(4) . . ?
C23 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 C24 108.1(4) . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O2 C24 C23 107.6(4) . . ?
O2 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.8(11) . . ?
C29 C27 C30 107.5(10) . . ?
C28 C27 C30 108.0(7) . . ?
C29 C27 Si2 112.3(9) . . ?
C28 C27 Si2 111.2(5) . . ?
C30 C27 Si2 108.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2A C25A H25D 109.5 . . ?
Si2A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
Si2A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si2A C26A H26D 109.5 . . ?
Si2A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
Si2A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C27A C28A 108.5(9) . . ?
C29A C27A C30A 108.1(13) . . ?
C28A C27A C30A 109.1(11) . . ?
C29A C27A Si2A 110.8(7) . . ?
C28A C27A Si2A 110.7(7) . . ?
C30A C27A Si2A 109.5(10) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.245
_refine_diff_density_min         -4.731
_refine_diff_density_rms         0.125
####################################################################### 
# 
# 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_[K(toluene)][(NNTBS)2Yb]
_database_code_depnum_ccdc_archive 'CCDC 1404615'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H84 Fe2 K N4 Si4 Yb'
_chemical_formula_weight         1189.42

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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   13.541(2)
_cell_length_b                   19.611(3)
_cell_length_c                   20.563(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5460.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2460
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76803
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         30.53
_reflns_number_total             16119
_reflns_number_gt                14904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_number_reflns         16119
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.146446(9) 0.760294(6) 0.271293(6) 0.01277(3) Uani 1 1 d . . .
Fe1 Fe 0.43212(3) 0.76803(2) 0.25329(2) 0.01423(9) Uani 1 1 d . . .
Fe2 Fe -0.12888(3) 0.75206(2) 0.28158(2) 0.01739(9) Uani 1 1 d . . .
K1 K 0.48364(5) 1.01866(4) 0.21618(4) 0.02284(15) Uani 1 1 d . . .
Si1 Si 0.20329(7) 0.91507(5) 0.35253(5) 0.01848(18) Uani 1 1 d . . .
Si2 Si 0.19273(6) 0.60848(4) 0.18790(4) 0.01398(16) Uani 1 1 d . . .
Si3 Si 0.08506(7) 0.83873(5) 0.11994(5) 0.01802(18) Uani 1 1 d . . .
Si4 Si 0.11660(7) 0.70485(5) 0.43717(5) 0.0217(2) Uani 1 1 d . . .
N1 N 0.23979(18) 0.85159(14) 0.29980(13) 0.0154(5) Uani 1 1 d . . .
N2 N 0.24011(18) 0.67367(13) 0.23446(14) 0.0159(5) Uani 1 1 d . . .
N3 N 0.05341(18) 0.78954(14) 0.18604(13) 0.0160(5) Uani 1 1 d . . .
N4 N 0.07059(19) 0.72598(14) 0.36118(12) 0.0165(5) Uani 1 1 d . . .
C1 C 0.3429(2) 0.84785(15) 0.28834(15) 0.0150(6) Uani 1 1 d . . .
C2 C 0.3911(2) 0.86513(15) 0.22804(17) 0.0173(6) Uani 1 1 d . . .
H2A H 0.3587 0.8778 0.1889 0.021 Uiso 1 1 calc R . .
C3 C 0.4959(2) 0.86009(16) 0.23684(18) 0.0200(7) Uani 1 1 d . . .
H3A H 0.5447 0.8693 0.2048 0.024 Uiso 1 1 calc R . .
C4 C 0.5139(2) 0.83896(16) 0.30187(17) 0.0187(6) Uani 1 1 d . . .
H4A H 0.5768 0.8320 0.3212 0.022 Uiso 1 1 calc R . .
C5 C 0.4200(2) 0.82996(16) 0.33307(16) 0.0165(6) Uani 1 1 d . . .
H5A H 0.4105 0.8146 0.3764 0.020 Uiso 1 1 calc R . .
C6 C -0.0490(2) 0.78492(16) 0.19921(15) 0.0157(6) Uani 1 1 d . . .
C7 C -0.1119(2) 0.83799(17) 0.22479(18) 0.0199(6) Uani 1 1 d . . .
H7A H -0.0908 0.8814 0.2398 0.024 Uiso 1 1 calc R . .
C8 C -0.2114(2) 0.81385(18) 0.22356(18) 0.0231(7) Uani 1 1 d . . .
H8A H -0.2679 0.8389 0.2369 0.028 Uiso 1 1 calc R . .
C9 C -0.2119(2) 0.74697(19) 0.19939(16) 0.0233(7) Uani 1 1 d . . .
H9A H -0.2687 0.7192 0.1936 0.028 Uiso 1 1 calc R . .
C10 C -0.1119(2) 0.72767(18) 0.18486(15) 0.0187(7) Uani 1 1 d . . .
H10A H -0.0910 0.6847 0.1686 0.022 Uiso 1 1 calc R . .
C11 C -0.0339(2) 0.72417(16) 0.35711(15) 0.0173(6) Uani 1 1 d . . .
C12 C -0.1006(2) 0.77720(18) 0.37700(16) 0.0214(7) Uani 1 1 d . . .
H12A H -0.0820 0.8210 0.3925 0.026 Uiso 1 1 calc R . .
C13 C -0.1998(2) 0.7531(2) 0.36967(16) 0.0243(7) Uani 1 1 d . . .
H13A H -0.2581 0.7778 0.3800 0.029 Uiso 1 1 calc R . .
C14 C -0.1957(3) 0.6858(2) 0.34419(17) 0.0243(7) Uani 1 1 d . . .
H14A H -0.2507 0.6576 0.3342 0.029 Uiso 1 1 calc R . .
C15 C -0.0939(2) 0.66792(18) 0.33626(16) 0.0196(7) Uani 1 1 d . . .
H15A H -0.0700 0.6257 0.3199 0.024 Uiso 1 1 calc R . .
C16 C 0.0669(3) 0.9234(2) 0.3432(2) 0.0330(9) Uani 1 1 d . . .
H16A H 0.0450 0.9666 0.3624 0.049 Uiso 1 1 calc R . .
H16B H 0.0342 0.8854 0.3654 0.049 Uiso 1 1 calc R . .
H16C H 0.0498 0.9226 0.2969 0.049 Uiso 1 1 calc R . .
C17 C 0.2348(3) 0.8979(2) 0.44020(18) 0.0307(8) Uani 1 1 d . . .
H17A H 0.2503 0.9411 0.4620 0.046 Uiso 1 1 calc R . .
H17B H 0.2922 0.8676 0.4425 0.046 Uiso 1 1 calc R . .
H17C H 0.1784 0.8763 0.4618 0.046 Uiso 1 1 calc R . .
C18 C 0.2608(2) 1.00260(17) 0.33623(18) 0.0199(7) Uani 1 1 d . . .
C19 C 0.2495(3) 1.02373(18) 0.26455(19) 0.0256(7) Uani 1 1 d . . .
H19A H 0.2216 1.0698 0.2622 0.038 Uiso 1 1 calc R . .
H19B H 0.2054 0.9917 0.2424 0.038 Uiso 1 1 calc R . .
H19C H 0.3144 1.0232 0.2434 0.038 Uiso 1 1 calc R . .
C20 C 0.3707(2) 1.00457(17) 0.35492(16) 0.0203(7) Uani 1 1 d . . .
H20A H 0.3884 0.9622 0.3773 0.030 Uiso 1 1 calc R . .
H20B H 0.3828 1.0434 0.3838 0.030 Uiso 1 1 calc R . .
H20C H 0.4109 1.0094 0.3155 0.030 Uiso 1 1 calc R . .
C21 C 0.2074(3) 1.0572(2) 0.3783(2) 0.0301(8) Uani 1 1 d . . .
H21A H 0.2368 1.1021 0.3700 0.045 Uiso 1 1 calc R . .
H21B H 0.2147 1.0458 0.4244 0.045 Uiso 1 1 calc R . .
H21C H 0.1371 1.0583 0.3670 0.045 Uiso 1 1 calc R . .
C22 C 0.0650(2) 0.59040(17) 0.21723(16) 0.0192(6) Uani 1 1 d . . .
H22A H 0.0446 0.5450 0.2024 0.029 Uiso 1 1 calc R . .
H22B H 0.0196 0.6247 0.1998 0.029 Uiso 1 1 calc R . .
H22C H 0.0638 0.5919 0.2649 0.029 Uiso 1 1 calc R . .
C23 C 0.1829(3) 0.62851(19) 0.09928(17) 0.0246(7) Uani 1 1 d . . .
H23A H 0.1955 0.5871 0.0739 0.037 Uiso 1 1 calc R . .
H23B H 0.2317 0.6634 0.0878 0.037 Uiso 1 1 calc R . .
H23C H 0.1165 0.6455 0.0897 0.037 Uiso 1 1 calc R . .
C24 C 0.2660(2) 0.52494(17) 0.19428(16) 0.0164(6) Uani 1 1 d . . .
C25 C 0.3673(2) 0.53130(17) 0.16013(17) 0.0203(6) Uani 1 1 d . . .
H25A H 0.4031 0.4880 0.1639 0.030 Uiso 1 1 calc R . .
H25B H 0.4057 0.5677 0.1808 0.030 Uiso 1 1 calc R . .
H25C H 0.3573 0.5422 0.1141 0.030 Uiso 1 1 calc R . .
C26 C 0.2805(2) 0.50501(17) 0.26591(18) 0.0210(7) Uani 1 1 d . . .
H26A H 0.3177 0.4622 0.2684 0.032 Uiso 1 1 calc R . .
H26B H 0.2160 0.4991 0.2867 0.032 Uiso 1 1 calc R . .
H26C H 0.3173 0.5411 0.2884 0.032 Uiso 1 1 calc R . .
C27 C 0.2072(2) 0.46826(17) 0.16006(17) 0.0199(6) Uani 1 1 d . . .
H27A H 0.2437 0.4252 0.1630 0.030 Uiso 1 1 calc R . .
H27B H 0.1976 0.4803 0.1142 0.030 Uiso 1 1 calc R . .
H27C H 0.1427 0.4631 0.1812 0.030 Uiso 1 1 calc R . .
C28 C 0.2150(2) 0.8164(2) 0.09630(19) 0.0268(8) Uani 1 1 d . . .
H28A H 0.2276 0.8320 0.0518 0.040 Uiso 1 1 calc R . .
H28B H 0.2239 0.7669 0.0987 0.040 Uiso 1 1 calc R . .
H28C H 0.2613 0.8388 0.1261 0.040 Uiso 1 1 calc R . .
C29 C 0.0833(3) 0.93175(18) 0.14092(18) 0.0273(8) Uani 1 1 d . . .
H29A H 0.0669 0.9584 0.1021 0.041 Uiso 1 1 calc R . .
H29B H 0.1485 0.9455 0.1570 0.041 Uiso 1 1 calc R . .
H29C H 0.0337 0.9401 0.1747 0.041 Uiso 1 1 calc R . .
C30 C 0.0042(2) 0.82797(19) 0.04410(17) 0.0228(7) Uani 1 1 d . . .
C31 C -0.0016(3) 0.75269(19) 0.02212(16) 0.0285(8) Uani 1 1 d . . .
H31A H -0.0436 0.7492 -0.0165 0.043 Uiso 1 1 calc R . .
H31B H -0.0297 0.7250 0.0572 0.043 Uiso 1 1 calc R . .
H31C H 0.0648 0.7361 0.0117 0.043 Uiso 1 1 calc R . .
C32 C -0.1015(3) 0.8539(2) 0.0544(2) 0.0321(9) Uani 1 1 d . . .
H32A H -0.1397 0.8474 0.0144 0.048 Uiso 1 1 calc R . .
H32B H -0.0998 0.9026 0.0654 0.048 Uiso 1 1 calc R . .
H32C H -0.1325 0.8285 0.0900 0.048 Uiso 1 1 calc R . .
C33 C 0.0513(3) 0.8690(2) -0.01188(19) 0.0357(9) Uani 1 1 d . . .
H33A H 0.0107 0.8643 -0.0511 0.054 Uiso 1 1 calc R . .
H33B H 0.1178 0.8516 -0.0205 0.054 Uiso 1 1 calc R . .
H33C H 0.0552 0.9172 0.0004 0.054 Uiso 1 1 calc R . .
C34 C 0.2540(2) 0.7179(2) 0.43389(18) 0.0279(8) Uani 1 1 d . . .
H34A H 0.2829 0.7069 0.4763 0.042 Uiso 1 1 calc R . .
H34B H 0.2683 0.7655 0.4231 0.042 Uiso 1 1 calc R . .
H34C H 0.2824 0.6880 0.4006 0.042 Uiso 1 1 calc R . .
C35 C 0.0587(3) 0.7569(2) 0.50493(17) 0.0304(8) Uani 1 1 d . . .
H35A H 0.0594 0.7304 0.5453 0.046 Uiso 1 1 calc R . .
H35B H -0.0096 0.7682 0.4934 0.046 Uiso 1 1 calc R . .
H35C H 0.0965 0.7991 0.5111 0.046 Uiso 1 1 calc R . .
C36 C 0.0984(3) 0.61161(19) 0.46121(18) 0.0272(8) Uani 1 1 d . . .
C37 C 0.1284(3) 0.56702(19) 0.40186(19) 0.0318(9) Uani 1 1 d . . .
H37A H 0.1201 0.5187 0.4128 0.048 Uiso 1 1 calc R . .
H37B H 0.1976 0.5758 0.3908 0.048 Uiso 1 1 calc R . .
H37C H 0.0864 0.5784 0.3646 0.048 Uiso 1 1 calc R . .
C38 C 0.1667(3) 0.5952(2) 0.5189(2) 0.0406(11) Uani 1 1 d . . .
H38A H 0.1581 0.5474 0.5316 0.061 Uiso 1 1 calc R . .
H38B H 0.1499 0.6248 0.5557 0.061 Uiso 1 1 calc R . .
H38C H 0.2355 0.6031 0.5062 0.061 Uiso 1 1 calc R . .
C39 C -0.0078(3) 0.5962(2) 0.4829(2) 0.0398(10) Uani 1 1 d . . .
H39A H -0.0133 0.5479 0.4947 0.060 Uiso 1 1 calc R . .
H39B H -0.0535 0.6063 0.4472 0.060 Uiso 1 1 calc R . .
H39C H -0.0245 0.6244 0.5206 0.060 Uiso 1 1 calc R . .
C40 C 0.3431(2) 0.68309(14) 0.23209(15) 0.0146(5) Uani 1 1 d . . .
C41 C 0.4023(2) 0.70320(17) 0.17726(16) 0.0178(6) Uani 1 1 d . . .
H41A H 0.3774 0.7163 0.1359 0.021 Uiso 1 1 calc R . .
C42 C 0.5043(2) 0.70037(18) 0.19457(18) 0.0222(7) Uani 1 1 d . . .
H42A H 0.5585 0.7100 0.1667 0.027 Uiso 1 1 calc R . .
C43 C 0.5104(2) 0.68058(16) 0.26088(18) 0.0207(7) Uani 1 1 d . . .
H43A H 0.5693 0.6751 0.2854 0.025 Uiso 1 1 calc R . .
C44 C 0.4112(2) 0.67022(15) 0.28438(17) 0.0180(6) Uani 1 1 d . . .
H44A H 0.3937 0.6571 0.3273 0.022 Uiso 1 1 calc R . .
C1S C 0.5611(3) 0.9492(3) 0.07617(18) 0.0388(10) Uani 1 1 d . . .
C2S C 0.4612(3) 0.9335(2) 0.07778(18) 0.0296(8) Uani 1 1 d . . .
H2SA H 0.4401 0.8847 0.0788 0.035 Uiso 1 1 calc R . .
C3S C 0.3897(3) 0.9847(2) 0.0761(2) 0.0348(9) Uani 1 1 d . . .
H3SA H 0.3183 0.9723 0.0725 0.042 Uiso 1 1 calc R . .
C4S C 0.4186(4) 1.0527(2) 0.0725(2) 0.0505(14) Uani 1 1 d . . .
H4SA H 0.3682 1.0890 0.0643 0.061 Uiso 1 1 calc R . .
C5S C 0.5191(5) 1.0684(3) 0.0690(2) 0.0617(18) Uani 1 1 d . . .
H5SA H 0.5402 1.1164 0.0603 0.074 Uiso 1 1 calc R . .
C6S C 0.5876(4) 1.0182(3) 0.0713(2) 0.0548(16) Uani 1 1 d . . .
H6SA H 0.6591 1.0305 0.0674 0.066 Uiso 1 1 calc R . .
C7S C 0.6386(4) 0.8937(3) 0.0790(2) 0.0619(16) Uani 1 1 d . . .
H7SA H 0.6540 0.8784 0.0347 0.093 Uiso 1 1 calc R . .
H7SB H 0.6134 0.8552 0.1044 0.093 Uiso 1 1 calc R . .
H7SC H 0.6985 0.9115 0.0996 0.093 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N4 2.219(3) . ?
Yb1 N3 2.234(3) . ?
Yb1 N2 2.251(3) . ?
Yb1 N1 2.269(3) . ?
Yb1 C6 3.071(3) . ?
Yb1 C11 3.095(3) . ?
Yb1 C40 3.168(3) . ?
Yb1 C1 3.185(3) . ?
Yb1 Si2 3.4924(10) . ?
Yb1 Si1 3.5491(11) . ?
Yb1 Si3 3.5698(10) . ?
Yb1 Si4 3.6028(11) . ?
Fe1 C43 2.022(3) . ?
Fe1 C3 2.030(3) . ?
Fe1 C4 2.039(3) . ?
Fe1 C44 2.042(3) . ?
Fe1 C42 2.043(3) . ?
Fe1 C5 2.048(3) . ?
Fe1 C2 2.050(3) . ?
Fe1 C41 2.055(3) . ?
Fe1 C40 2.102(3) . ?
Fe1 C1 2.105(3) . ?
Fe2 C9 2.032(3) . ?
Fe2 C8 2.035(3) . ?
Fe2 C14 2.041(4) . ?
Fe2 C13 2.050(3) . ?
Fe2 C15 2.052(3) . ?
Fe2 C10 2.058(3) . ?
Fe2 C12 2.059(3) . ?
Fe2 C7 2.063(3) . ?
Fe2 C11 2.089(3) . ?
Fe2 C6 2.111(3) . ?
K1 C3 3.143(3) . ?
K1 C4S 3.155(4) . ?
K1 C43 3.211(3) 3_655 ?
K1 C5S 3.217(5) . ?
K1 C3S 3.218(4) . ?
K1 C26 3.225(3) 3_655 ?
K1 C20 3.249(4) . ?
K1 C25 3.257(3) 3_655 ?
K1 C2 3.270(3) . ?
K1 C6S 3.295(5) . ?
K1 C44 3.296(3) 3_655 ?
K1 C2S 3.313(4) . ?
Si1 N1 1.723(3) . ?
Si1 C16 1.864(4) . ?
Si1 C17 1.883(4) . ?
Si1 C18 1.914(4) . ?
Si2 N2 1.721(3) . ?
Si2 C22 1.865(3) . ?
Si2 C23 1.869(4) . ?
Si2 C24 1.920(3) . ?
Si3 N3 1.721(3) . ?
Si3 C29 1.875(4) . ?
Si3 C28 1.877(4) . ?
Si3 C30 1.917(3) . ?
Si4 N4 1.733(3) . ?
Si4 C34 1.879(3) . ?
Si4 C35 1.897(3) . ?
Si4 C36 1.910(4) . ?
N1 C1 1.417(4) . ?
N2 C40 1.408(3) . ?
N3 C6 1.415(4) . ?
N4 C11 1.418(4) . ?
C1 C5 1.436(4) . ?
C1 C2 1.442(4) . ?
C2 C3 1.434(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.421(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.434(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C10 1.440(4) . ?
C6 C7 1.445(4) . ?
C7 C8 1.427(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.403(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.437(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C15 1.435(5) . ?
C11 C12 1.437(4) . ?
C12 C13 1.431(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.422(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.431(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.537(4) . ?
C18 C19 1.539(5) . ?
C18 C21 1.556(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.537(5) . ?
C24 C27 1.538(4) . ?
C24 C25 1.546(4) . ?
C25 K1 3.257(3) 3_645 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 K1 3.225(3) 3_645 ?
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 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.534(5) . ?
C30 C33 1.542(5) . ?
C30 C31 1.546(5) . ?
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 C39 1.536(5) . ?
C36 C38 1.538(5) . ?
C36 C37 1.555(5) . ?
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 C41 1.439(4) . ?
C40 C44 1.439(4) . ?
C41 C42 1.427(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.420(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.442(4) . ?
C43 K1 3.211(3) 3_645 ?
C43 H43A 0.9500 . ?
C44 K1 3.296(3) 3_645 ?
C44 H44A 0.9500 . ?
C1S C2S 1.387(6) . ?
C1S C6S 1.405(7) . ?
C1S C7S 1.513(7) . ?
C2S C3S 1.394(6) . ?
C2S H2SA 1.0000 . ?
C3S C4S 1.392(6) . ?
C3S H3SA 1.0000 . ?
C4S C5S 1.398(8) . ?
C4S H4SA 1.0000 . ?
C5S C6S 1.353(8) . ?
C5S H5SA 1.0000 . ?
C6S H6SA 1.0000 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
N4 Yb1 N3 118.07(10) . . ?
N4 Yb1 N2 108.19(10) . . ?
N3 Yb1 N2 104.33(10) . . ?
N4 Yb1 N1 106.38(10) . . ?
N3 Yb1 N1 108.32(10) . . ?
N2 Yb1 N1 111.63(9) . . ?
N4 Yb1 C6 92.92(9) . . ?
N3 Yb1 C6 25.16(9) . . ?
N2 Yb1 C6 116.21(9) . . ?
N1 Yb1 C6 118.73(9) . . ?
N4 Yb1 C11 24.56(9) . . ?
N3 Yb1 C11 93.51(9) . . ?
N2 Yb1 C11 117.62(9) . . ?
N1 Yb1 C11 118.22(9) . . ?
C6 Yb1 C11 68.37(8) . . ?
N4 Yb1 C40 117.14(9) . . ?
N3 Yb1 C40 113.40(9) . . ?
N2 Yb1 C40 23.08(8) . . ?
N1 Yb1 C40 88.54(8) . . ?
C6 Yb1 C40 132.59(8) . . ?
C11 Yb1 C40 134.35(8) . . ?
N4 Yb1 C1 117.28(9) . . ?
N3 Yb1 C1 114.77(9) . . ?
N2 Yb1 C1 88.47(8) . . ?
N1 Yb1 C1 23.20(8) . . ?
C6 Yb1 C1 133.45(8) . . ?
C11 Yb1 C1 136.01(8) . . ?
C40 Yb1 C1 65.40(8) . . ?
N4 Yb1 Si2 103.50(7) . . ?
N3 Yb1 Si2 86.26(7) . . ?
N2 Yb1 Si2 24.56(7) . . ?
N1 Yb1 Si2 134.40(7) . . ?
C6 Yb1 Si2 92.96(6) . . ?
C11 Yb1 Si2 103.08(6) . . ?
C40 Yb1 Si2 46.90(5) . . ?
C1 Yb1 Si2 111.33(6) . . ?
N4 Yb1 Si1 88.15(7) . . ?
N3 Yb1 Si1 105.79(7) . . ?
N2 Yb1 Si1 132.96(7) . . ?
N1 Yb1 Si1 23.45(7) . . ?
C6 Yb1 Si1 106.23(6) . . ?
C11 Yb1 Si1 95.66(6) . . ?
C40 Yb1 Si1 110.26(5) . . ?
C1 Yb1 Si1 46.06(5) . . ?
Si2 Yb1 Si1 157.11(2) . . ?
N4 Yb1 Si3 138.51(7) . . ?
N3 Yb1 Si3 22.15(7) . . ?
N2 Yb1 Si3 99.38(7) . . ?
N1 Yb1 Si3 90.86(7) . . ?
C6 Yb1 Si3 46.44(6) . . ?
C11 Yb1 Si3 114.33(6) . . ?
C40 Yb1 Si3 100.36(6) . . ?
C1 Yb1 Si3 93.33(6) . . ?
Si2 Yb1 Si3 88.91(2) . . ?
Si1 Yb1 Si3 95.30(2) . . ?
N4 Yb1 Si4 21.25(7) . . ?
N3 Yb1 Si4 139.22(7) . . ?
N2 Yb1 Si4 98.86(7) . . ?
N1 Yb1 Si4 93.21(7) . . ?
C6 Yb1 Si4 114.06(6) . . ?
C11 Yb1 Si4 45.79(6) . . ?
C40 Yb1 Si4 101.01(6) . . ?
C1 Yb1 Si4 98.75(6) . . ?
Si2 Yb1 Si4 103.16(2) . . ?
Si1 Yb1 Si4 80.61(2) . . ?
Si3 Yb1 Si4 158.33(2) . . ?
C43 Fe1 C3 122.97(13) . . ?
C43 Fe1 C4 104.84(14) . . ?
C3 Fe1 C4 40.88(14) . . ?
C43 Fe1 C44 41.55(12) . . ?
C3 Fe1 C44 161.23(13) . . ?
C4 Fe1 C44 124.24(14) . . ?
C43 Fe1 C42 40.89(15) . . ?
C3 Fe1 C42 106.00(14) . . ?
C4 Fe1 C42 118.21(13) . . ?
C44 Fe1 C42 68.97(14) . . ?
C43 Fe1 C5 118.89(14) . . ?
C3 Fe1 C5 68.90(14) . . ?
C4 Fe1 C5 41.10(12) . . ?
C44 Fe1 C5 107.17(13) . . ?
C42 Fe1 C5 153.76(13) . . ?
C43 Fe1 C2 161.66(13) . . ?
C3 Fe1 C2 41.16(12) . . ?
C4 Fe1 C2 68.76(13) . . ?
C44 Fe1 C2 156.10(12) . . ?
C42 Fe1 C2 125.68(15) . . ?
C5 Fe1 C2 68.31(14) . . ?
C43 Fe1 C41 68.71(14) . . ?
C3 Fe1 C41 120.47(14) . . ?
C4 Fe1 C41 154.33(13) . . ?
C44 Fe1 C41 68.27(14) . . ?
C42 Fe1 C41 40.76(12) . . ?
C5 Fe1 C41 163.88(12) . . ?
C2 Fe1 C41 109.19(14) . . ?
C43 Fe1 C40 69.17(12) . . ?
C3 Fe1 C40 156.13(14) . . ?
C4 Fe1 C40 162.46(14) . . ?
C44 Fe1 C40 40.60(12) . . ?
C42 Fe1 C40 68.72(12) . . ?
C5 Fe1 C40 126.18(12) . . ?
C2 Fe1 C40 121.88(12) . . ?
C41 Fe1 C40 40.48(12) . . ?
C43 Fe1 C1 154.86(14) . . ?
C3 Fe1 C1 68.90(12) . . ?
C4 Fe1 C1 68.71(12) . . ?
C44 Fe1 C1 120.78(12) . . ?
C42 Fe1 C1 163.76(14) . . ?
C5 Fe1 C1 40.42(12) . . ?
C2 Fe1 C1 40.58(12) . . ?
C41 Fe1 C1 127.43(12) . . ?
C40 Fe1 C1 109.34(11) . . ?
C9 Fe2 C8 40.35(15) . . ?
C9 Fe2 C14 104.37(15) . . ?
C8 Fe2 C14 120.40(15) . . ?
C9 Fe2 C13 118.43(13) . . ?
C8 Fe2 C13 104.77(14) . . ?
C14 Fe2 C13 40.67(15) . . ?
C9 Fe2 C15 122.94(15) . . ?
C8 Fe2 C15 157.95(14) . . ?
C14 Fe2 C15 40.92(13) . . ?
C13 Fe2 C15 68.41(14) . . ?
C9 Fe2 C10 41.14(12) . . ?
C8 Fe2 C10 68.48(14) . . ?
C14 Fe2 C10 120.73(14) . . ?
C13 Fe2 C10 155.26(13) . . ?
C15 Fe2 C10 108.47(14) . . ?
C9 Fe2 C12 155.10(13) . . ?
C8 Fe2 C12 121.21(14) . . ?
C14 Fe2 C12 68.51(14) . . ?
C13 Fe2 C12 40.77(13) . . ?
C15 Fe2 C12 68.13(14) . . ?
C10 Fe2 C12 162.87(13) . . ?
C9 Fe2 C7 68.34(14) . . ?
C8 Fe2 C7 40.77(13) . . ?
C14 Fe2 C7 157.91(14) . . ?
C13 Fe2 C7 122.96(15) . . ?
C15 Fe2 C7 160.27(13) . . ?
C10 Fe2 C7 68.32(14) . . ?
C12 Fe2 C7 108.86(14) . . ?
C9 Fe2 C11 161.05(14) . . ?
C8 Fe2 C11 158.40(14) . . ?
C14 Fe2 C11 68.71(13) . . ?
C13 Fe2 C11 68.53(12) . . ?
C15 Fe2 C11 40.55(13) . . ?
C10 Fe2 C11 126.06(12) . . ?
C12 Fe2 C11 40.53(12) . . ?
C7 Fe2 C11 124.49(13) . . ?
C9 Fe2 C6 68.36(13) . . ?
C8 Fe2 C6 68.23(13) . . ?
C14 Fe2 C6 158.10(14) . . ?
C13 Fe2 C6 161.09(14) . . ?
C15 Fe2 C6 124.53(13) . . ?
C10 Fe2 C6 40.39(12) . . ?
C12 Fe2 C6 126.62(13) . . ?
C7 Fe2 C6 40.48(12) . . ?
C11 Fe2 C6 111.16(12) . . ?
C3 K1 C4S 110.53(11) . . ?
C3 K1 C43 163.17(9) . 3_655 ?
C4S K1 C43 86.30(11) . 3_655 ?
C3 K1 C5S 114.80(13) . . ?
C4S K1 C5S 25.32(14) . . ?
C43 K1 C5S 80.47(13) 3_655 . ?
C3 K1 C3S 86.38(10) . . ?
C4S K1 C3S 25.21(11) . . ?
C43 K1 C3S 110.26(10) 3_655 . ?
C5S K1 C3S 43.92(11) . . ?
C3 K1 C26 81.38(8) . 3_655 ?
C4S K1 C26 113.64(13) . 3_655 ?
C43 K1 C26 92.32(8) 3_655 3_655 ?
C5S K1 C26 89.13(13) . 3_655 ?
C3S K1 C26 118.43(11) . 3_655 ?
C3 K1 C20 79.75(9) . . ?
C4S K1 C20 135.16(13) . . ?
C43 K1 C20 88.11(9) 3_655 . ?
C5S K1 C20 157.30(14) . . ?
C3S K1 C20 125.61(10) . . ?
C26 K1 C20 111.02(9) 3_655 . ?
C3 K1 C25 86.38(9) . 3_655 ?
C4S K1 C25 152.69(11) . 3_655 ?
C43 K1 C25 78.14(9) 3_655 3_655 ?
C5S K1 C25 128.27(11) . 3_655 ?
C3S K1 C25 163.67(10) . 3_655 ?
C26 K1 C25 45.86(9) 3_655 3_655 ?
C20 K1 C25 67.20(8) . 3_655 ?
C3 K1 C2 25.75(8) . . ?
C4S K1 C2 99.07(11) . . ?
C43 K1 C2 155.37(9) 3_655 . ?
C5S K1 C2 114.00(11) . . ?
C3S K1 C2 74.01(10) . . ?
C26 K1 C2 107.12(8) 3_655 . ?
C20 K1 C2 71.08(9) . . ?
C25 K1 C2 104.44(8) 3_655 . ?
C3 K1 C6S 95.57(13) . . ?
C4S K1 C6S 43.38(15) . . ?
C43 K1 C6S 97.15(12) 3_655 . ?
C5S K1 C6S 23.95(15) . . ?
C3S K1 C6S 50.16(11) . . ?
C26 K1 C6S 71.33(11) 3_655 . ?
C20 K1 C6S 174.21(11) . . ?
C25 K1 C6S 116.19(10) 3_655 . ?
C2 K1 C6S 103.24(11) . . ?
C3 K1 C44 150.45(8) . 3_655 ?
C4S K1 C44 85.79(10) . 3_655 ?
C43 K1 C44 25.56(8) 3_655 3_655 ?
C5S K1 C44 70.04(11) . 3_655 ?
C3S K1 C44 110.76(10) . 3_655 ?
C26 K1 C44 69.37(8) 3_655 3_655 ?
C20 K1 C44 106.45(9) . 3_655 ?
C25 K1 C44 70.51(8) 3_655 3_655 ?
C2 K1 C44 174.94(8) . 3_655 ?
C6S K1 C44 79.31(11) . 3_655 ?
C3 K1 C2S 67.81(10) . . ?
C4S K1 C2S 43.66(12) . . ?
C43 K1 C2S 128.81(10) 3_655 . ?
C5S K1 C2S 50.08(12) . . ?
C3S K1 C2S 24.59(10) . . ?
C26 K1 C2S 98.45(10) 3_655 . ?
C20 K1 C2S 131.93(9) . . ?
C25 K1 C2S 139.99(10) 3_655 . ?
C2 K1 C2S 64.22(9) . . ?
C6S K1 C2S 42.39(10) . . ?
C44 K1 C2S 119.41(9) 3_655 . ?
N1 Si1 C16 106.42(16) . . ?
N1 Si1 C17 114.12(16) . . ?
C16 Si1 C17 109.8(2) . . ?
N1 Si1 C18 114.89(15) . . ?
C16 Si1 C18 107.84(17) . . ?
C17 Si1 C18 103.61(17) . . ?
N1 Si1 Yb1 31.59(9) . . ?
C16 Si1 Yb1 79.14(12) . . ?
C17 Si1 Yb1 110.33(13) . . ?
C18 Si1 Yb1 140.59(12) . . ?
N2 Si2 C22 107.88(14) . . ?
N2 Si2 C23 114.38(16) . . ?
C22 Si2 C23 106.83(16) . . ?
N2 Si2 C24 113.78(13) . . ?
C22 Si2 C24 107.13(14) . . ?
C23 Si2 C24 106.41(16) . . ?
N2 Si2 Yb1 32.93(8) . . ?
C22 Si2 Yb1 80.62(10) . . ?
C23 Si2 Yb1 106.67(12) . . ?
C24 Si2 Yb1 141.88(10) . . ?
N3 Si3 C29 111.13(16) . . ?
N3 Si3 C28 107.91(15) . . ?
C29 Si3 C28 107.33(18) . . ?
N3 Si3 C30 116.02(14) . . ?
C29 Si3 C30 106.69(16) . . ?
C28 Si3 C30 107.39(17) . . ?
N3 Si3 Yb1 29.29(8) . . ?
C29 Si3 Yb1 102.80(12) . . ?
C28 Si3 Yb1 84.67(12) . . ?
C30 Si3 Yb1 142.64(11) . . ?
N4 Si4 C34 106.92(15) . . ?
N4 Si4 C35 112.66(16) . . ?
C34 Si4 C35 111.23(17) . . ?
N4 Si4 C36 114.59(15) . . ?
C34 Si4 C36 105.48(18) . . ?
C35 Si4 C36 105.79(18) . . ?
N4 Si4 Yb1 27.65(9) . . ?
C34 Si4 Yb1 79.27(11) . . ?
C35 Si4 Yb1 125.40(14) . . ?
C36 Si4 Yb1 123.25(12) . . ?
C1 N1 Si1 115.1(2) . . ?
C1 N1 Yb1 117.7(2) . . ?
Si1 N1 Yb1 124.96(13) . . ?
C40 N2 Si2 116.6(2) . . ?
C40 N2 Yb1 118.09(19) . . ?
Si2 N2 Yb1 122.52(13) . . ?
C6 N3 Si3 115.5(2) . . ?
C6 N3 Yb1 112.70(19) . . ?
Si3 N3 Yb1 128.56(13) . . ?
C11 N4 Si4 114.0(2) . . ?
C11 N4 Yb1 114.86(19) . . ?
Si4 N4 Yb1 131.10(14) . . ?
N1 C1 C5 128.5(3) . . ?
N1 C1 C2 125.2(3) . . ?
C5 C1 C2 106.2(3) . . ?
N1 C1 Fe1 131.4(2) . . ?
C5 C1 Fe1 67.64(17) . . ?
C2 C1 Fe1 67.68(17) . . ?
N1 C1 Yb1 39.10(14) . . ?
C5 C1 Yb1 123.1(2) . . ?
C2 C1 Yb1 114.23(19) . . ?
Fe1 C1 Yb1 92.35(10) . . ?
C3 C2 C1 108.9(3) . . ?
C3 C2 Fe1 68.64(17) . . ?
C1 C2 Fe1 71.74(18) . . ?
C3 C2 K1 72.16(17) . . ?
C1 C2 K1 117.0(2) . . ?
Fe1 C2 K1 140.35(13) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe1 C2 H2A 125.6 . . ?
K1 C2 H2A 82.7 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 69.92(18) . . ?
C2 C3 Fe1 70.19(17) . . ?
C4 C3 K1 115.1(2) . . ?
C2 C3 K1 82.09(18) . . ?
Fe1 C3 K1 151.65(14) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe1 C3 H3A 125.4 . . ?
K1 C3 H3A 75.9 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.20(19) . . ?
C5 C4 Fe1 69.77(18) . . ?
C3 C4 H4A 126.1 . . ?
C5 C4 H4A 126.1 . . ?
Fe1 C4 H4A 126.5 . . ?
C4 C5 C1 109.2(3) . . ?
C4 C5 Fe1 69.14(18) . . ?
C1 C5 Fe1 71.93(18) . . ?
C4 C5 H5A 125.4 . . ?
C1 C5 H5A 125.4 . . ?
Fe1 C5 H5A 125.1 . . ?
N3 C6 C10 126.2(3) . . ?
N3 C6 C7 127.0(3) . . ?
C10 C6 C7 106.7(3) . . ?
N3 C6 Fe2 132.5(2) . . ?
C10 C6 Fe2 67.86(18) . . ?
C7 C6 Fe2 67.99(18) . . ?
N3 C6 Yb1 42.14(14) . . ?
C10 C6 Yb1 119.1(2) . . ?
C7 C6 Yb1 116.5(2) . . ?
Fe2 C6 Yb1 90.36(10) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 Fe2 68.5(2) . . ?
C6 C7 Fe2 71.53(18) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
Fe2 C7 H7A 125.6 . . ?
C9 C8 C7 108.7(3) . . ?
C9 C8 Fe2 69.73(19) . . ?
C7 C8 Fe2 70.69(19) . . ?
C9 C8 H8A 125.6 . . ?
C7 C8 H8A 125.6 . . ?
Fe2 C8 H8A 125.5 . . ?
C8 C9 C10 108.4(3) . . ?
C8 C9 Fe2 69.92(19) . . ?
C10 C9 Fe2 70.41(17) . . ?
C8 C9 H9A 125.8 . . ?
C10 C9 H9A 125.8 . . ?
Fe2 C9 H9A 125.4 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe2 68.45(18) . . ?
C6 C10 Fe2 71.76(18) . . ?
C9 C10 H10A 126.0 . . ?
C6 C10 H10A 126.0 . . ?
Fe2 C10 H10A 125.4 . . ?
N4 C11 C15 127.0(3) . . ?
N4 C11 C12 126.3(3) . . ?
C15 C11 C12 106.6(3) . . ?
N4 C11 Fe2 130.7(2) . . ?
C15 C11 Fe2 68.34(18) . . ?
C12 C11 Fe2 68.60(18) . . ?
N4 C11 Yb1 40.58(14) . . ?
C15 C11 Yb1 116.9(2) . . ?
C12 C11 Yb1 119.5(2) . . ?
Fe2 C11 Yb1 90.11(10) . . ?
C13 C12 C11 108.7(3) . . ?
C13 C12 Fe2 69.29(19) . . ?
C11 C12 Fe2 70.87(19) . . ?
C13 C12 H12A 125.6 . . ?
C11 C12 H12A 125.6 . . ?
Fe2 C12 H12A 125.8 . . ?
C14 C13 C12 108.0(3) . . ?
C14 C13 Fe2 69.31(19) . . ?
C12 C13 Fe2 69.94(19) . . ?
C14 C13 H13A 126.0 . . ?
C12 C13 H13A 126.0 . . ?
Fe2 C13 H13A 126.3 . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 Fe2 70.0(2) . . ?
C15 C14 Fe2 70.0(2) . . ?
C13 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
Fe2 C14 H14A 125.5 . . ?
C14 C15 C11 108.8(3) . . ?
C14 C15 Fe2 69.1(2) . . ?
C11 C15 Fe2 71.11(19) . . ?
C14 C15 H15A 125.6 . . ?
C11 C15 H15A 125.6 . . ?
Fe2 C15 H15A 125.8 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.2(3) . . ?
C20 C18 C21 107.1(3) . . ?
C19 C18 C21 107.5(3) . . ?
C20 C18 Si1 111.9(2) . . ?
C19 C18 Si1 111.6(2) . . ?
C21 C18 Si1 109.3(2) . . ?
C18 C19 K1 100.6(2) . . ?
C18 C19 H19A 109.5 . . ?
K1 C19 H19A 112.4 . . ?
C18 C19 H19B 109.5 . . ?
K1 C19 H19B 115.0 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
K1 C19 H19C 9.0 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 K1 103.8(2) . . ?
C18 C20 H20A 109.5 . . ?
K1 C20 H20A 111.7 . . ?
C18 C20 H20B 109.5 . . ?
K1 C20 H20B 112.8 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
K1 C20 H20C 5.7 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C27 108.7(3) . . ?
C26 C24 C25 110.0(3) . . ?
C27 C24 C25 108.1(3) . . ?
C26 C24 Si2 110.4(2) . . ?
C27 C24 Si2 108.5(2) . . ?
C25 C24 Si2 111.0(2) . . ?
C24 C25 K1 100.90(19) . 3_645 ?
C24 C25 H25A 109.5 . . ?
K1 C25 H25A 64.3 3_645 . ?
C24 C25 H25B 109.5 . . ?
K1 C25 H25B 52.2 3_645 . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
K1 C25 H25C 149.0 3_645 . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 K1 102.43(19) . 3_645 ?
C24 C26 H26A 109.5 . . ?
K1 C26 H26A 63.7 3_645 . ?
C24 C26 H26B 109.5 . . ?
K1 C26 H26B 147.5 3_645 . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
K1 C26 H26C 52.0 3_645 . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C33 108.4(3) . . ?
C32 C30 C31 108.0(3) . . ?
C33 C30 C31 107.5(3) . . ?
C32 C30 Si3 112.6(3) . . ?
C33 C30 Si3 108.3(2) . . ?
C31 C30 Si3 111.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C38 107.3(3) . . ?
C39 C36 C37 111.2(3) . . ?
C38 C36 C37 109.3(3) . . ?
C39 C36 Si4 112.6(3) . . ?
C38 C36 Si4 108.8(3) . . ?
C37 C36 Si4 107.6(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 128.0(3) . . ?
N2 C40 C44 125.9(3) . . ?
C41 C40 C44 106.1(2) . . ?
N2 C40 Fe1 131.7(2) . . ?
C41 C40 Fe1 68.02(17) . . ?
C44 C40 Fe1 67.46(16) . . ?
N2 C40 Yb1 38.83(13) . . ?
C41 C40 Yb1 122.5(2) . . ?
C44 C40 Yb1 115.6(2) . . ?
Fe1 C40 Yb1 92.89(9) . . ?
C42 C41 C40 109.5(3) . . ?
C42 C41 Fe1 69.16(19) . . ?
C40 C41 Fe1 71.51(17) . . ?
C42 C41 H41A 125.3 . . ?
C40 C41 H41A 125.3 . . ?
Fe1 C41 H41A 125.6 . . ?
C43 C42 C41 107.8(3) . . ?
C43 C42 Fe1 68.77(19) . . ?
C41 C42 Fe1 70.08(18) . . ?
C43 C42 H42A 126.1 . . ?
C41 C42 H42A 126.1 . . ?
Fe1 C42 H42A 126.6 . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 Fe1 70.34(19) . . ?
C44 C43 Fe1 69.95(17) . . ?
C42 C43 K1 114.4(2) . 3_645 ?
C44 C43 K1 80.49(18) . 3_645 ?
Fe1 C43 K1 149.67(14) . 3_645 ?
C42 C43 H43A 126.1 . . ?
C44 C43 H43A 126.1 . . ?
Fe1 C43 H43A 125.2 . . ?
K1 C43 H43A 77.9 3_645 . ?
C40 C44 C43 108.8(3) . . ?
C40 C44 Fe1 71.94(17) . . ?
C43 C44 Fe1 68.50(18) . . ?
C40 C44 K1 115.63(19) . 3_645 ?
C43 C44 K1 73.95(17) . 3_645 ?
Fe1 C44 K1 141.85(14) . 3_645 ?
C40 C44 H44A 125.6 . . ?
C43 C44 H44A 125.6 . . ?
Fe1 C44 H44A 125.5 . . ?
K1 C44 H44A 82.3 3_645 . ?
C2S C1S C6S 117.7(5) . . ?
C2S C1S C7S 121.1(5) . . ?
C6S C1S C7S 121.3(5) . . ?
C2S C1S K1 76.4(2) . . ?
C6S C1S K1 75.5(3) . . ?
C7S C1S K1 118.5(3) . . ?
C1S C2S C3S 121.1(4) . . ?
C1S C2S K1 79.6(2) . . ?
C3S C2S K1 73.9(2) . . ?
C1S C2S H2SA 119.4 . . ?
C3S C2S H2SA 119.4 . . ?
K1 C2S H2SA 119.4 . . ?
C4S C3S C2S 119.7(4) . . ?
C4S C3S K1 74.9(2) . . ?
C2S C3S K1 81.5(2) . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
K1 C3S H3SA 120.0 . . ?
C3S C4S C5S 119.2(5) . . ?
C3S C4S K1 79.9(2) . . ?
C5S C4S K1 79.8(3) . . ?
C3S C4S H4SA 119.9 . . ?
C5S C4S H4SA 119.9 . . ?
K1 C4S H4SA 119.9 . . ?
C6S C5S C4S 120.4(5) . . ?
C6S C5S K1 81.3(3) . . ?
C4S C5S K1 74.9(3) . . ?
C6S C5S H5SA 119.7 . . ?
C4S C5S H5SA 119.7 . . ?
K1 C5S H5SA 119.7 . . ?
C5S C6S C1S 121.9(4) . . ?
C5S C6S K1 74.8(3) . . ?
C1S C6S K1 80.2(3) . . ?
C5S C6S H6SA 119.0 . . ?
C1S C6S H6SA 119.0 . . ?
K1 C6S H6SA 119.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.562
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_(NNTBS)YbCl(THF)2
_database_code_depnum_ccdc_archive 'CCDC 1404616'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H54 Cl Fe N2 O2 Si2 Yb'
_chemical_formula_weight         795.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.605(4)
_cell_length_b                   11.350(4)
_cell_length_c                   16.204(6)
_cell_angle_alpha                100.677(4)
_cell_angle_beta                 94.486(4)
_cell_angle_gamma                114.277(4)
_cell_volume                     1721.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_T_max  0.7784
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18542
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6916
_reflns_number_gt                6277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+15.0287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6916
_refine_ls_number_parameters     352
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.75598(2) 0.49465(2) 0.232644(14) 0.01152(7) Uani 1 1 d U . .
Fe1 Fe 1.05717(7) 0.46856(7) 0.26028(5) 0.01223(16) Uani 1 1 d U . .
Cl1 Cl 0.52083(14) 0.49340(16) 0.18907(10) 0.0275(3) Uani 1 1 d U . .
Si1 Si 0.96279(16) 0.81752(15) 0.19375(10) 0.0150(3) Uani 1 1 d U . .
Si2 Si 0.62319(16) 0.24814(15) 0.35385(9) 0.0159(3) Uani 1 1 d U . .
N1 N 0.9301(4) 0.6598(4) 0.2033(3) 0.0134(8) Uani 1 1 d U . .
N2 N 0.7413(5) 0.3360(4) 0.2956(3) 0.0149(9) Uani 1 1 d U . .
O1 O 0.7032(4) 0.3546(4) 0.0978(2) 0.0190(8) Uani 1 1 d U . .
O2 O 0.7595(4) 0.6311(4) 0.3617(2) 0.0192(8) Uani 1 1 d U . .
C1 C 0.5991(8) 0.2166(7) 0.0774(4) 0.0371(17) Uani 1 1 d U . .
H1A H 0.5541 0.1949 0.1273 0.045 Uiso 1 1 calc R . .
H1B H 0.6433 0.1562 0.0604 0.045 Uiso 1 1 calc R . .
C2 C 0.4947(8) 0.2030(8) 0.0062(5) 0.048(2) Uani 1 1 d U . .
H2A H 0.4096 0.2030 0.0273 0.058 Uiso 1 1 calc R . .
H2B H 0.4672 0.1184 -0.0367 0.058 Uiso 1 1 calc R . .
C3 C 0.5609(8) 0.3187(8) -0.0330(5) 0.047(2) Uani 1 1 d U . .
H3A H 0.5709 0.2879 -0.0923 0.056 Uiso 1 1 calc R . .
H3B H 0.5029 0.3683 -0.0335 0.056 Uiso 1 1 calc R . .
C4 C 0.7016(7) 0.4048(7) 0.0211(4) 0.0291(14) Uani 1 1 d U . .
H4A H 0.7769 0.4000 -0.0097 0.035 Uiso 1 1 calc R . .
H4B H 0.7161 0.4987 0.0363 0.035 Uiso 1 1 calc R . .
C5 C 0.6532(7) 0.6725(7) 0.3888(4) 0.0276(13) Uani 1 1 d U . .
H5A H 0.5617 0.5943 0.3819 0.033 Uiso 1 1 calc R . .
H5B H 0.6414 0.7325 0.3549 0.033 Uiso 1 1 calc R . .
C6 C 0.7076(7) 0.7452(7) 0.4826(4) 0.0290(14) Uani 1 1 d U . .
H6A H 0.6797 0.8186 0.4979 0.035 Uiso 1 1 calc R . .
H6B H 0.6724 0.6834 0.5202 0.035 Uiso 1 1 calc R . .
C7 C 0.8664(7) 0.7985(6) 0.4889(4) 0.0275(13) Uani 1 1 d U . .
H7A H 0.9064 0.8821 0.4695 0.033 Uiso 1 1 calc R . .
H7B H 0.9129 0.8143 0.5479 0.033 Uiso 1 1 calc R . .
C8 C 0.8803(6) 0.6866(6) 0.4296(4) 0.0226(12) Uani 1 1 d U . .
H8A H 0.9687 0.7207 0.4064 0.027 Uiso 1 1 calc R . .
H8B H 0.8798 0.6183 0.4599 0.027 Uiso 1 1 calc R . .
C9 C 1.0424(5) 0.6241(5) 0.2121(3) 0.0135(9) Uani 1 1 d U . .
C10 C 1.1555(5) 0.6732(5) 0.2831(3) 0.0157(10) Uani 1 1 d U . .
H10A H 1.1669 0.7372 0.3378 0.019 Uiso 1 1 calc R . .
C11 C 1.2497(6) 0.6171(6) 0.2616(4) 0.0214(11) Uani 1 1 d U . .
H11A H 1.3393 0.6359 0.2984 0.026 Uiso 1 1 calc R . .
C12 C 1.1955(6) 0.5301(6) 0.1793(4) 0.0201(11) Uani 1 1 d U . .
H12A H 1.2402 0.4776 0.1475 0.024 Uiso 1 1 calc R . .
C13 C 1.0672(6) 0.5327(5) 0.1496(4) 0.0166(10) Uani 1 1 d U . .
H13A H 1.0049 0.4800 0.0936 0.020 Uiso 1 1 calc R . .
C14 C 0.8760(6) 0.3398(5) 0.2995(3) 0.0147(9) Uani 1 1 d U . .
C15 C 0.9947(5) 0.4094(5) 0.3686(3) 0.0159(10) Uani 1 1 d U . .
H15A H 0.9974 0.4695 0.4230 0.019 Uiso 1 1 calc R . .
C16 C 1.1065(6) 0.3784(6) 0.3467(4) 0.0206(11) Uani 1 1 d U . .
H16A H 1.2001 0.4108 0.3834 0.025 Uiso 1 1 calc R . .
C17 C 1.0612(6) 0.2922(6) 0.2638(4) 0.0211(11) Uani 1 1 d U . .
H17A H 1.1181 0.2540 0.2319 0.025 Uiso 1 1 calc R . .
C18 C 0.9216(6) 0.2694(5) 0.2334(3) 0.0162(10) Uani 1 1 d U . .
H18A H 0.8644 0.2136 0.1765 0.019 Uiso 1 1 calc R . .
C19 C 0.7897(7) 0.8164(7) 0.1606(5) 0.0337(15) Uani 1 1 d U . .
H19A H 0.7295 0.7889 0.2030 0.051 Uiso 1 1 calc R . .
H19B H 0.7446 0.7539 0.1051 0.051 Uiso 1 1 calc R . .
H19C H 0.8041 0.9060 0.1564 0.051 Uiso 1 1 calc R . .
C20 C 1.0495(7) 0.9461(6) 0.2975(4) 0.0269(13) Uani 1 1 d U . .
H20A H 0.9921 0.9205 0.3414 0.040 Uiso 1 1 calc R . .
H20B H 1.0586 1.0328 0.2900 0.040 Uiso 1 1 calc R . .
H20C H 1.1428 0.9518 0.3149 0.040 Uiso 1 1 calc R . .
C21 C 1.0779(6) 0.8715(5) 0.1105(3) 0.0177(11) Uani 1 1 d U . .
C22 C 1.0101(7) 0.7731(6) 0.0242(4) 0.0308(14) Uani 1 1 d U . .
H22A H 1.0702 0.8018 -0.0180 0.046 Uiso 1 1 calc R . .
H22B H 0.9180 0.7698 0.0063 0.046 Uiso 1 1 calc R . .
H22C H 0.9985 0.6845 0.0288 0.046 Uiso 1 1 calc R . .
C23 C 1.2253(6) 0.8810(6) 0.1362(4) 0.0261(13) Uani 1 1 d U . .
H23A H 1.2818 0.9087 0.0922 0.039 Uiso 1 1 calc R . .
H23B H 1.2171 0.7938 0.1420 0.039 Uiso 1 1 calc R . .
H23C H 1.2707 0.9465 0.1907 0.039 Uiso 1 1 calc R . .
C24 C 1.0977(7) 1.0104(6) 0.1028(4) 0.0264(13) Uani 1 1 d U . .
H24A H 1.1569 1.0377 0.0599 0.040 Uiso 1 1 calc R . .
H24B H 1.1430 1.0741 0.1579 0.040 Uiso 1 1 calc R . .
H24C H 1.0060 1.0083 0.0855 0.040 Uiso 1 1 calc R . .
C25 C 0.6659(7) 0.3316(7) 0.4702(4) 0.0309(14) Uani 1 1 d U . .
H25A H 0.6296 0.2642 0.5032 0.046 Uiso 1 1 calc R . .
H25B H 0.6226 0.3931 0.4807 0.046 Uiso 1 1 calc R . .
H25C H 0.7680 0.3811 0.4876 0.046 Uiso 1 1 calc R . .
C26 C 0.4482(6) 0.2378(6) 0.3118(4) 0.0240(12) Uani 1 1 d U . .
H26A H 0.3743 0.1716 0.3336 0.036 Uiso 1 1 calc R . .
H26B H 0.4309 0.2115 0.2494 0.036 Uiso 1 1 calc R . .
H26C H 0.4479 0.3249 0.3305 0.036 Uiso 1 1 calc R . .
C27 C 0.6086(6) 0.0736(6) 0.3459(4) 0.0233(12) Uani 1 1 d U . .
C28 C 0.7395(7) 0.0795(7) 0.3990(5) 0.0403(18) Uani 1 1 d U . .
H28A H 0.7310 -0.0109 0.3941 0.060 Uiso 1 1 calc R . .
H28B H 0.7469 0.1212 0.4589 0.060 Uiso 1 1 calc R . .
H28C H 0.8237 0.1320 0.3776 0.060 Uiso 1 1 calc R . .
C29 C 0.5937(7) 0.0034(6) 0.2519(4) 0.0291(14) Uani 1 1 d U . .
H29A H 0.5863 -0.0863 0.2488 0.044 Uiso 1 1 calc R . .
H29B H 0.6763 0.0546 0.2287 0.044 Uiso 1 1 calc R . .
H29C H 0.5091 -0.0026 0.2187 0.044 Uiso 1 1 calc R . .
C30 C 0.4782(7) -0.0090(6) 0.3803(4) 0.0291(14) Uani 1 1 d U . .
H30A H 0.4708 -0.0989 0.3758 0.044 Uiso 1 1 calc R . .
H30B H 0.3942 -0.0140 0.3469 0.044 Uiso 1 1 calc R . .
H30C H 0.4860 0.0333 0.4402 0.044 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.185(4) . ?
Yb1 N2 2.187(4) . ?
Yb1 O1 2.325(4) . ?
Yb1 O2 2.348(4) . ?
Yb1 Cl1 2.5317(16) . ?
Yb1 C9 2.858(5) . ?
Yb1 C14 2.866(5) . ?
Yb1 Fe1 3.3308(13) . ?
Yb1 Si2 3.5913(17) . ?
Fe1 C17 2.031(5) . ?
Fe1 C16 2.034(5) . ?
Fe1 C11 2.040(6) . ?
Fe1 C12 2.041(5) . ?
Fe1 C13 2.050(5) . ?
Fe1 C15 2.056(5) . ?
Fe1 C18 2.057(5) . ?
Fe1 C10 2.061(5) . ?
Fe1 C14 2.111(5) . ?
Fe1 C9 2.114(5) . ?
Si1 N1 1.717(5) . ?
Si1 C19 1.866(6) . ?
Si1 C20 1.883(6) . ?
Si1 C21 1.906(6) . ?
Si2 N2 1.720(5) . ?
Si2 C25 1.873(6) . ?
Si2 C26 1.875(6) . ?
Si2 C27 1.902(6) . ?
N1 C9 1.412(6) . ?
N2 C14 1.408(7) . ?
O1 C1 1.452(7) . ?
O1 C4 1.462(7) . ?
O2 C8 1.451(7) . ?
O2 C5 1.456(7) . ?
C1 C2 1.476(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.496(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.493(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.511(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.431(7) . ?
C9 C10 1.439(7) . ?
C10 C11 1.421(8) . ?
C10 H10A 1.0000 . ?
C11 C12 1.418(8) . ?
C11 H11A 1.0000 . ?
C12 C13 1.421(8) . ?
C12 H12A 1.0000 . ?
C13 H13A 1.0000 . ?
C14 C15 1.448(7) . ?
C14 C18 1.450(7) . ?
C15 C16 1.421(8) . ?
C15 H15A 1.0000 . ?
C16 C17 1.422(8) . ?
C16 H16A 1.0000 . ?
C17 C18 1.423(8) . ?
C17 H17A 1.0000 . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(8) . ?
C21 C24 1.533(8) . ?
C21 C23 1.540(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C30 1.533(8) . ?
C27 C28 1.544(8) . ?
C27 C29 1.545(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 Yb1 N2 134.15(16) . . ?
N1 Yb1 O1 94.77(15) . . ?
N2 Yb1 O1 92.32(15) . . ?
N1 Yb1 O2 91.32(15) . . ?
N2 Yb1 O2 91.18(15) . . ?
O1 Yb1 O2 167.58(13) . . ?
N1 Yb1 Cl1 112.44(12) . . ?
N2 Yb1 Cl1 113.36(12) . . ?
O1 Yb1 Cl1 83.60(10) . . ?
O2 Yb1 Cl1 84.07(10) . . ?
N1 Yb1 C9 28.76(15) . . ?
N2 Yb1 C9 106.28(16) . . ?
O1 Yb1 C9 89.84(14) . . ?
O2 Yb1 C9 100.61(14) . . ?
Cl1 Yb1 C9 140.00(11) . . ?
N1 Yb1 C14 106.19(16) . . ?
N2 Yb1 C14 28.52(15) . . ?
O1 Yb1 C14 89.87(14) . . ?
O2 Yb1 C14 98.82(14) . . ?
Cl1 Yb1 C14 141.20(11) . . ?
C9 Yb1 C14 77.87(15) . . ?
N1 Yb1 Fe1 67.65(11) . . ?
N2 Yb1 Fe1 67.45(12) . . ?
O1 Yb1 Fe1 87.76(10) . . ?
O2 Yb1 Fe1 104.59(9) . . ?
Cl1 Yb1 Fe1 171.34(4) . . ?
C9 Yb1 Fe1 39.02(10) . . ?
C14 Yb1 Fe1 38.94(11) . . ?
N1 Yb1 Si2 150.60(12) . . ?
N2 Yb1 Si2 20.42(12) . . ?
O1 Yb1 Si2 99.15(10) . . ?
O2 Yb1 Si2 80.39(10) . . ?
Cl1 Yb1 Si2 94.84(5) . . ?
C9 Yb1 Si2 125.15(11) . . ?
C14 Yb1 Si2 48.46(11) . . ?
Fe1 Yb1 Si2 87.07(3) . . ?
C17 Fe1 C16 40.9(2) . . ?
C17 Fe1 C11 113.5(2) . . ?
C16 Fe1 C11 100.9(2) . . ?
C17 Fe1 C12 99.9(2) . . ?
C16 Fe1 C12 116.6(2) . . ?
C11 Fe1 C12 40.7(2) . . ?
C17 Fe1 C13 121.0(2) . . ?
C16 Fe1 C13 154.9(2) . . ?
C11 Fe1 C13 68.0(2) . . ?
C12 Fe1 C13 40.6(2) . . ?
C17 Fe1 C15 68.4(2) . . ?
C16 Fe1 C15 40.7(2) . . ?
C11 Fe1 C15 122.4(2) . . ?
C12 Fe1 C15 155.3(2) . . ?
C13 Fe1 C15 163.7(2) . . ?
C17 Fe1 C18 40.7(2) . . ?
C16 Fe1 C18 68.8(2) . . ?
C11 Fe1 C18 150.3(2) . . ?
C12 Fe1 C18 117.4(2) . . ?
C13 Fe1 C18 109.1(2) . . ?
C15 Fe1 C18 68.5(2) . . ?
C17 Fe1 C10 150.9(2) . . ?
C16 Fe1 C10 119.0(2) . . ?
C11 Fe1 C10 40.5(2) . . ?
C12 Fe1 C10 68.4(2) . . ?
C13 Fe1 C10 67.9(2) . . ?
C15 Fe1 C10 110.9(2) . . ?
C18 Fe1 C10 168.1(2) . . ?
C17 Fe1 C14 68.4(2) . . ?
C16 Fe1 C14 68.5(2) . . ?
C11 Fe1 C14 162.4(2) . . ?
C12 Fe1 C14 156.5(2) . . ?
C13 Fe1 C14 127.2(2) . . ?
C15 Fe1 C14 40.6(2) . . ?
C18 Fe1 C14 40.7(2) . . ?
C10 Fe1 C14 131.3(2) . . ?
C17 Fe1 C9 160.6(2) . . ?
C16 Fe1 C9 157.9(2) . . ?
C11 Fe1 C9 67.8(2) . . ?
C12 Fe1 C9 68.0(2) . . ?
C13 Fe1 C9 40.1(2) . . ?
C15 Fe1 C9 128.5(2) . . ?
C18 Fe1 C9 130.2(2) . . ?
C10 Fe1 C9 40.3(2) . . ?
C14 Fe1 C9 116.7(2) . . ?
C17 Fe1 Yb1 121.58(17) . . ?
C16 Fe1 Yb1 124.13(17) . . ?
C11 Fe1 Yb1 124.54(16) . . ?
C12 Fe1 Yb1 119.05(16) . . ?
C13 Fe1 Yb1 78.73(15) . . ?
C15 Fe1 Yb1 85.01(15) . . ?
C18 Fe1 Yb1 81.61(16) . . ?
C10 Fe1 Yb1 86.54(15) . . ?
C14 Fe1 Yb1 58.55(14) . . ?
C9 Fe1 Yb1 58.31(14) . . ?
N1 Si1 C19 107.2(3) . . ?
N1 Si1 C20 112.5(2) . . ?
C19 Si1 C20 107.8(3) . . ?
N1 Si1 C21 112.6(2) . . ?
C19 Si1 C21 108.7(3) . . ?
C20 Si1 C21 107.9(3) . . ?
N2 Si2 C25 113.3(3) . . ?
N2 Si2 C26 107.0(2) . . ?
C25 Si2 C26 107.1(3) . . ?
N2 Si2 C27 113.2(3) . . ?
C25 Si2 C27 106.6(3) . . ?
C26 Si2 C27 109.5(3) . . ?
N2 Si2 Yb1 26.32(15) . . ?
C25 Si2 Yb1 109.6(2) . . ?
C26 Si2 Yb1 84.04(19) . . ?
C27 Si2 Yb1 135.2(2) . . ?
C9 N1 Si1 119.7(3) . . ?
C9 N1 Yb1 103.1(3) . . ?
Si1 N1 Yb1 135.8(2) . . ?
C14 N2 Si2 121.3(4) . . ?
C14 N2 Yb1 103.6(3) . . ?
Si2 N2 Yb1 133.3(3) . . ?
C1 O1 C4 107.8(4) . . ?
C1 O1 Yb1 122.5(4) . . ?
C4 O1 Yb1 120.9(3) . . ?
C8 O2 C5 109.8(4) . . ?
C8 O2 Yb1 120.4(3) . . ?
C5 O2 Yb1 129.8(3) . . ?
O1 C1 C2 106.0(5) . . ?
O1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 C3 107.6(6) . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 106.0(6) . . ?
C4 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O1 C4 C3 106.6(5) . . ?
O1 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O2 C5 C6 105.4(5) . . ?
O2 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C5 102.9(5) . . ?
C7 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 102.1(5) . . ?
C8 C7 H7A 111.4 . . ?
C6 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.2 . . ?
O2 C8 C7 105.4(5) . . ?
O2 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N1 C9 C13 125.9(5) . . ?
N1 C9 C10 127.8(5) . . ?
C13 C9 C10 106.3(5) . . ?
N1 C9 Fe1 130.4(4) . . ?
C13 C9 Fe1 67.5(3) . . ?
C10 C9 Fe1 67.9(3) . . ?
N1 C9 Yb1 48.1(2) . . ?
C13 C9 Yb1 107.2(3) . . ?
C10 C9 Yb1 121.3(3) . . ?
Fe1 C9 Yb1 82.67(16) . . ?
C11 C10 C9 108.3(5) . . ?
C11 C10 Fe1 68.9(3) . . ?
C9 C10 Fe1 71.8(3) . . ?
C11 C10 H10A 125.8 . . ?
C9 C10 H10A 125.8 . . ?
Fe1 C10 H10A 125.8 . . ?
C12 C11 C10 108.5(5) . . ?
C12 C11 Fe1 69.7(3) . . ?
C10 C11 Fe1 70.5(3) . . ?
C12 C11 H11A 125.7 . . ?
C10 C11 H11A 125.7 . . ?
Fe1 C11 H11A 125.7 . . ?
C11 C12 C13 107.4(5) . . ?
C11 C12 Fe1 69.6(3) . . ?
C13 C12 Fe1 70.1(3) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 126.3 . . ?
Fe1 C12 H12A 126.3 . . ?
C12 C13 C9 109.3(5) . . ?
C12 C13 Fe1 69.3(3) . . ?
C9 C13 Fe1 72.3(3) . . ?
C12 C13 H13A 125.3 . . ?
C9 C13 H13A 125.3 . . ?
Fe1 C13 H13A 125.3 . . ?
N2 C14 C15 128.4(5) . . ?
N2 C14 C18 125.5(5) . . ?
C15 C14 C18 106.1(5) . . ?
N2 C14 Fe1 130.3(4) . . ?
C15 C14 Fe1 67.6(3) . . ?
C18 C14 Fe1 67.6(3) . . ?
N2 C14 Yb1 47.9(2) . . ?
C15 C14 Yb1 117.4(3) . . ?
C18 C14 Yb1 111.2(3) . . ?
Fe1 C14 Yb1 82.51(16) . . ?
C16 C15 C14 109.0(5) . . ?
C16 C15 Fe1 68.9(3) . . ?
C14 C15 Fe1 71.8(3) . . ?
C16 C15 H15A 125.5 . . ?
C14 C15 H15A 125.5 . . ?
Fe1 C15 H15A 125.5 . . ?
C15 C16 C17 107.8(5) . . ?
C15 C16 Fe1 70.5(3) . . ?
C17 C16 Fe1 69.4(3) . . ?
C15 C16 H16A 126.1 . . ?
C17 C16 H16A 126.1 . . ?
Fe1 C16 H16A 126.1 . . ?
C16 C17 C18 108.8(5) . . ?
C16 C17 Fe1 69.7(3) . . ?
C18 C17 Fe1 70.7(3) . . ?
C16 C17 H17A 125.6 . . ?
C18 C17 H17A 125.6 . . ?
Fe1 C17 H17A 125.6 . . ?
C17 C18 C14 108.3(5) . . ?
C17 C18 Fe1 68.6(3) . . ?
C14 C18 Fe1 71.7(3) . . ?
C17 C18 H18A 125.9 . . ?
C14 C18 H18A 125.9 . . ?
Fe1 C18 H18A 125.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 109.4(5) . . ?
C22 C21 C23 109.1(5) . . ?
C24 C21 C23 106.9(5) . . ?
C22 C21 Si1 110.2(4) . . ?
C24 C21 Si1 109.8(4) . . ?
C23 C21 Si1 111.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 108.7(5) . . ?
C30 C27 C29 108.2(5) . . ?
C28 C27 C29 109.6(6) . . ?
C30 C27 Si2 109.8(4) . . ?
C28 C27 Si2 110.3(4) . . ?
C29 C27 Si2 110.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.027
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.163


#===END 
