#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/68/4106895.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106895
loop_
_publ_author_name
'Matthew P. Blake'
'Nikolas Kaltsoyannis'
'Philip Mountford'
_publ_contact_author
;
 Prof P. Mountford           
 Chemistry Research Laboratory
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 285141'
_publ_contact_author_phone       '+44 1865 285140'
_publ_section_title
;
 Heterobimetallic Complexes Containing Ca-Fe or Yb-Fe Bonds: Synthesis and
 Molecular and Electronic Structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or
 Yb)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15358
_journal_page_last               15361
_journal_paper_doi               10.1021/ja207487j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C52 H68 Fe4 O14 Yb2, 1.5 (C4 H8 O1)'
_chemical_formula_sum            'C58 H80 Fe4 O15.5 Yb2'
_chemical_formula_weight         1594.73
_chemical_name_systematic
;
YbFp2(THF)3
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.9250(6)
_cell_angle_beta                 102.6480(5)
_cell_angle_gamma                99.4417(6)
_cell_formula_units_Z            1
_cell_length_a                   10.17420(10)
_cell_length_b                   11.04280(10)
_cell_length_c                   15.7031(2)
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1597.11(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12770
_diffrn_reflns_theta_full        26.904
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         5.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       63(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0015538
_refine_ls_shift/su_mean         0.0000250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.894 -0.251 0.578 -0.117 0.119 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0277
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0264
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6828
_reflns_number_total             7241
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.69
_oxford_diffrn_Wilson_scale      4.60
_oxford_refine_ls_r_factor_ref   0.0249
_oxford_refine_ls_scale          0.4803(5)
_oxford_reflns_number_all        7241
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja207487j_si_001_4.cif
_cod_data_source_block           COMPOUND_2_Yb
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58 H80 Fe4 O15.50 Yb2'
_cod_database_code               4106895
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Yb1 Yb -0.100623(11) 0.596192(10) 0.360643(8) 0.0209 1.0000 Uani .
Fe1 Fe 0.18810(4) 0.74137(3) 0.47696(3) 0.0221 1.0000 Uani .
Fe2 Fe -0.18905(4) 0.84505(4) 0.13597(3) 0.0289 1.0000 Uani .
O1 O 0.1107(2) 0.5901(2) 0.58871(16) 0.0345 1.0000 Uani .
O2 O 0.2734(3) 0.5274(3) 0.3637(2) 0.0533 1.0000 Uani .
O3 O -0.1759(3) 0.7372(2) 0.28373(16) 0.0420 1.0000 Uani .
O4 O -0.3033(4) 0.5798(3) 0.0103(2) 0.0750 1.0000 Uani .
O5 O -0.3308(2) 0.4572(2) 0.26666(15) 0.0386 1.0000 Uani .
O6 O -0.2201(2) 0.6934(2) 0.46900(14) 0.0319 1.0000 Uani .
O7 O -0.0353(2) 0.4876(2) 0.22617(15) 0.0333 1.0000 Uani .
O8 O 0.3949(6) 0.7399(5) 0.1190(4) 0.0879 0.7500 Uani .
C1 C 0.1401(3) 0.6527(3) 0.5421(2) 0.0267 1.0000 Uani .
C2 C 0.2355(3) 0.6116(3) 0.4079(2) 0.0334 1.0000 Uani .
C3 C 0.1831(3) 0.9294(3) 0.5542(2) 0.0310 1.0000 Uani .
C4 C 0.0916(3) 0.8918(3) 0.4633(2) 0.0310 1.0000 Uani .
C5 C 0.1714(4) 0.8698(3) 0.4004(2) 0.0351 1.0000 Uani .
C6 C 0.3126(3) 0.8928(3) 0.4526(3) 0.0385 1.0000 Uani .
C7 C 0.3203(3) 0.9302(3) 0.5468(2) 0.0358 1.0000 Uani .
C8 C -0.1805(3) 0.7851(3) 0.2239(2) 0.0314 1.0000 Uani .
C9 C -0.2570(4) 0.6878(3) 0.0602(3) 0.0458 1.0000 Uani .
C10 C -0.2729(5) 0.9860(4) 0.0904(3) 0.0510 1.0000 Uani .
C11 C -0.1805(4) 0.9432(4) 0.0405(2) 0.0462 1.0000 Uani .
C12 C -0.0474(4) 0.9714(4) 0.1012(3) 0.0520 1.0000 Uani .
C13 C -0.0573(5) 1.0312(4) 0.1911(3) 0.0614 1.0000 Uani .
C14 C -0.1967(6) 1.0409(4) 0.1845(3) 0.0624 1.0000 Uani .
C15 C -0.4263(4) 0.3685(5) 0.2901(3) 0.0632 1.0000 Uani .
C16 C -0.5226(8) 0.2782(7) 0.2041(4) 0.1150 1.0000 Uani .
C17 C -0.4652(6) 0.2952(5) 0.1283(3) 0.0725 1.0000 Uani .
C18 C -0.3856(4) 0.4365(4) 0.1693(2) 0.0477 1.0000 Uani .
C19 C -0.1634(3) 0.7446(5) 0.5688(2) 0.0484 1.0000 Uani .
C20 C -0.2807(4) 0.7746(4) 0.6093(2) 0.0423 1.0000 Uani .
C21 C -0.4084(4) 0.7058(4) 0.5282(3) 0.0508 1.0000 Uani .
C22 C -0.3582(3) 0.7162(4) 0.4469(2) 0.0402 1.0000 Uani .
C23 C 0.0343(4) 0.5453(4) 0.1712(3) 0.0445 1.0000 Uani .
C24 C 0.0328(9) 0.4329(5) 0.0914(4) 0.1003 1.0000 Uani .
C25 C 0.0374(7) 0.3244(5) 0.1285(4) 0.0800 1.0000 Uani .
C26 C -0.0379(4) 0.3498(3) 0.1992(3) 0.0467 1.0000 Uani .
C27 C 0.4406(6) 0.7802(10) 0.2238(6) 0.0901 0.7500 Uani .
C28 C 0.3913(6) 0.8915(9) 0.2584(3) 0.0869 0.7500 Uani .
C29 C 0.3026(11) 0.9065(8) 0.1922(6) 0.0903 0.7500 Uani .
C30 C 0.3260(12) 0.8456(9) 0.1064(5) 0.0996 0.7500 Uani .
H31 H 0.1563 0.9511 0.6105 0.0425 1.0000 Uiso R
H41 H -0.0057 0.8852 0.4477 0.0426 1.0000 Uiso R
H51 H 0.1395 0.8458 0.3346 0.0450 1.0000 Uiso R
H61 H 0.3900 0.8867 0.4278 0.0504 1.0000 Uiso R
H71 H 0.4016 0.9538 0.5973 0.0443 1.0000 Uiso R
H101 H -0.3686 0.9786 0.0642 0.0619 1.0000 Uiso R
H111 H -0.2023 0.9026 -0.0251 0.0574 1.0000 Uiso R
H121 H 0.0353 0.9566 0.0854 0.0685 1.0000 Uiso R
H131 H 0.0163 1.0632 0.2470 0.0711 1.0000 Uiso R
H141 H -0.2332 1.0785 0.2345 0.0723 1.0000 Uiso R
H151 H -0.4735 0.4177 0.3285 0.0738 1.0000 Uiso R
H152 H -0.3782 0.3210 0.3224 0.0738 1.0000 Uiso R
H161 H -0.6095 0.3012 0.1966 0.1018 1.0000 Uiso R
H162 H -0.5354 0.1911 0.2042 0.1018 1.0000 Uiso R
H171 H -0.5354 0.2801 0.0728 0.0897 1.0000 Uiso R
H172 H -0.4068 0.2369 0.1162 0.0897 1.0000 Uiso R
H181 H -0.4432 0.4935 0.1592 0.0620 1.0000 Uiso R
H182 H -0.3113 0.4483 0.1420 0.0620 1.0000 Uiso R
H191 H -0.0873 0.8185 0.5878 0.0621 1.0000 Uiso R
H192 H -0.1332 0.6776 0.5885 0.0621 1.0000 Uiso R
H201 H -0.2675 0.8666 0.6320 0.0574 1.0000 Uiso R
H202 H -0.2861 0.7410 0.6584 0.0574 1.0000 Uiso R
H211 H -0.4780 0.7530 0.5344 0.0692 1.0000 Uiso R
H212 H -0.4447 0.6179 0.5224 0.0692 1.0000 Uiso R
H221 H -0.3504 0.8006 0.4418 0.0515 1.0000 Uiso R
H222 H -0.4175 0.6529 0.3906 0.0515 1.0000 Uiso R
H231 H -0.0136 0.6045 0.1526 0.0544 1.0000 Uiso R
H232 H 0.1281 0.5896 0.2042 0.0544 1.0000 Uiso R
H241 H 0.1072 0.4508 0.0653 0.0931 1.0000 Uiso R
H242 H -0.0532 0.4110 0.0451 0.0931 1.0000 Uiso R
H251 H 0.1321 0.3290 0.1553 0.0864 1.0000 Uiso R
H252 H -0.0044 0.2414 0.0819 0.0864 1.0000 Uiso R
H261 H 0.0070 0.3293 0.2512 0.0613 1.0000 Uiso R
H262 H -0.1311 0.2987 0.1745 0.0613 1.0000 Uiso R
H271 H 0.5390 0.8019 0.2462 0.0981 0.7500 Uiso R
H272 H 0.4029 0.7115 0.2431 0.0981 0.7500 Uiso R
H281 H 0.4673 0.9661 0.2880 0.0972 0.7500 Uiso R
H282 H 0.3442 0.8782 0.3021 0.0972 0.7500 Uiso R
H291 H 0.3180 0.9978 0.2037 0.1138 0.7500 Uiso R
H292 H 0.2100 0.8725 0.1911 0.1138 0.7500 Uiso R
H301 H 0.3845 0.9058 0.0899 0.1133 0.7500 Uiso R
H302 H 0.2395 0.8104 0.0597 0.1133 0.7500 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -0.3850 5.5486 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 2_566 Yb1 Fe1 96.99(5) yes
O1 2_566 Yb1 O3 159.02(8) yes
Fe1 . Yb1 O3 103.89(6) yes
O1 2_566 Yb1 O5 77.74(7) yes
Fe1 . Yb1 O5 174.26(6) yes
O3 . Yb1 O5 81.48(8) yes
O1 2_566 Yb1 O6 91.02(8) yes
Fe1 . Yb1 O6 97.29(5) yes
O3 . Yb1 O6 84.30(8) yes
O5 . Yb1 O6 85.17(8) yes
O1 2_566 Yb1 O7 92.24(7) yes
Fe1 . Yb1 O7 95.68(5) yes
O3 . Yb1 O7 87.87(8) yes
O5 . Yb1 O7 82.36(8) yes
O6 . Yb1 O7 166.13(7) yes
Yb1 . Fe1 C1 79.15(9) yes
Yb1 . Fe1 C2 84.20(10) yes
C1 . Fe1 C2 91.66(14) yes
Yb1 . Fe1 C3 108.42(8) yes
C1 . Fe1 C3 101.99(13) yes
C2 . Fe1 C3 162.81(13) yes
Yb1 . Fe1 C4 77.05(8) yes
C1 . Fe1 C4 119.32(13) yes
C2 . Fe1 C4 139.12(14) yes
C3 . Fe1 C4 39.66(12) yes
Yb1 . Fe1 C5 86.27(9) yes
C1 . Fe1 C5 156.90(13) yes
C2 . Fe1 C5 104.69(14) yes
C3 . Fe1 C5 65.69(12) yes
C4 . Fe1 C5 38.88(12) yes
Yb1 . Fe1 C6 124.79(10) yes
C1 . Fe1 C6 154.90(14) yes
C2 . Fe1 C6 97.80(14) yes
C3 . Fe1 C6 65.55(12) yes
C4 . Fe1 C6 65.91(12) yes
Yb1 . Fe1 C7 143.49(9) yes
C1 . Fe1 C7 118.00(13) yes
C2 . Fe1 C7 124.14(13) yes
C3 . Fe1 C7 39.62(12) yes
C4 . Fe1 C7 66.44(12) yes
C5 . Fe1 C6 39.58(13) yes
C5 . Fe1 C7 65.85(13) yes
C6 . Fe1 C7 38.65(14) yes
C8 . Fe2 C9 88.07(15) yes
C8 . Fe2 C10 139.09(16) yes
C9 . Fe2 C10 114.04(18) yes
C8 . Fe2 C11 172.04(14) yes
C9 . Fe2 C11 99.56(16) yes
C10 . Fe2 C11 38.92(16) yes
C8 . Fe2 C12 134.74(15) yes
C9 . Fe2 C12 118.00(17) yes
C10 . Fe2 C12 65.90(17) yes
C11 . Fe2 C12 38.90(16) yes
C8 . Fe2 C13 106.79(15) yes
C9 . Fe2 C13 156.7(2) yes
C10 . Fe2 C13 65.99(18) yes
C11 . Fe2 C13 65.25(15) yes
C12 . Fe2 C13 39.26(18) yes
C8 . Fe2 C14 108.79(15) yes
C9 . Fe2 C14 151.3(2) yes
C10 . Fe2 C14 38.99(17) yes
C11 . Fe2 C14 65.23(15) yes
C12 . Fe2 C14 66.24(19) yes
C13 . Fe2 C14 39.9(2) yes
Yb1 2_566 O1 C1 154.3(2) yes
Yb1 . O3 C8 152.7(2) yes
Yb1 . O5 C15 129.0(2) yes
Yb1 . O5 C18 123.24(19) yes
C15 . O5 C18 107.1(3) yes
Yb1 . O6 C19 125.38(18) yes
Yb1 . O6 C22 126.91(18) yes
C19 . O6 C22 107.7(2) yes
Yb1 . O7 C23 128.17(19) yes
Yb1 . O7 C26 121.78(19) yes
C23 . O7 C26 109.1(2) yes
C27 . O8 C30 101.0(5) yes
O1 . C1 Fe1 177.9(2) yes
O2 . C2 Fe1 177.0(3) yes
Fe1 . C3 C4 70.55(16) yes
Fe1 . C3 C7 70.93(17) yes
C4 . C3 C7 108.3(3) yes
Fe1 . C3 H31 124.8 no
C4 . C3 H31 125.4 no
C7 . C3 H31 126.3 no
Fe1 . C4 C3 69.80(16) yes
Fe1 . C4 C5 71.00(16) yes
C3 . C4 C5 107.7(3) yes
Fe1 . C4 H41 126.0 no
C3 . C4 H41 126.4 no
C5 . C4 H41 125.9 no
Fe1 . C5 C4 70.12(16) yes
Fe1 . C5 C6 69.91(17) yes
C4 . C5 C6 107.8(3) yes
Fe1 . C5 H51 126.5 no
C4 . C5 H51 127.1 no
C6 . C5 H51 125.0 no
Fe1 . C6 C5 70.51(16) yes
Fe1 . C6 C7 70.91(17) yes
C5 . C6 C7 108.8(3) yes
Fe1 . C6 H61 126.1 no
C5 . C6 H61 126.1 no
C7 . C6 H61 125.1 no
Fe1 . C7 C3 69.45(16) yes
Fe1 . C7 C6 70.44(17) yes
C3 . C7 C6 107.3(3) yes
Fe1 . C7 H71 126.4 no
C3 . C7 H71 125.7 no
C6 . C7 H71 126.9 no
O3 . C8 Fe2 177.2(3) yes
O4 . C9 Fe2 178.5(3) yes
Fe2 . C10 C11 69.9(2) yes
Fe2 . C10 C14 69.6(2) yes
C11 . C10 C14 107.1(4) yes
Fe2 . C10 H101 125.7 no
C11 . C10 H101 125.5 no
C14 . C10 H101 127.5 no
Fe2 . C11 C10 71.22(19) yes
Fe2 . C11 C12 71.0(2) yes
C10 . C11 C12 110.0(4) yes
Fe2 . C11 H111 125.4 no
C10 . C11 H111 126.3 no
C12 . C11 H111 123.6 no
Fe2 . C12 C11 70.1(2) yes
Fe2 . C12 C13 69.2(2) yes
C11 . C12 C13 106.6(4) yes
Fe2 . C12 H121 127.4 no
C11 . C12 H121 127.4 no
C13 . C12 H121 125.9 no
Fe2 . C13 C12 71.5(2) yes
Fe2 . C13 C14 70.6(2) yes
C12 . C13 C14 108.5(4) yes
Fe2 . C13 H131 125.5 no
C12 . C13 H131 126.5 no
C14 . C13 H131 124.9 no
Fe2 . C14 C13 69.5(2) yes
Fe2 . C14 C10 71.4(2) yes
C13 . C14 C10 107.8(4) yes
Fe2 . C14 H141 125.1 no
C13 . C14 H141 126.9 no
C10 . C14 H141 125.4 no
O5 . C15 C16 107.5(4) yes
O5 . C15 H151 108.9 no
C16 . C15 H151 111.2 no
O5 . C15 H152 110.9 no
C16 . C15 H152 109.1 no
H151 . C15 H152 109.2 no
C15 . C16 C17 106.8(4) yes
C15 . C16 H161 109.0 no
C17 . C16 H161 108.5 no
C15 . C16 H162 111.0 no
C17 . C16 H162 112.1 no
H161 . C16 H162 109.4 no
C16 . C17 C18 101.9(4) yes
C16 . C17 H171 112.7 no
C18 . C17 H171 110.9 no
C16 . C17 H172 109.2 no
C18 . C17 H172 112.7 no
H171 . C17 H172 109.3 no
C17 . C18 O5 104.1(3) yes
C17 . C18 H181 112.0 no
O5 . C18 H181 112.1 no
C17 . C18 H182 108.9 no
O5 . C18 H182 110.2 no
H181 . C18 H182 109.4 no
O6 . C19 C20 107.3(3) yes
O6 . C19 H191 111.4 no
C20 . C19 H191 112.8 no
O6 . C19 H192 108.1 no
C20 . C19 H192 107.5 no
H191 . C19 H192 109.5 no
C19 . C20 C21 103.2(3) yes
C19 . C20 H201 108.1 no
C21 . C20 H201 113.6 no
C19 . C20 H202 113.1 no
C21 . C20 H202 109.4 no
H201 . C20 H202 109.3 no
C20 . C21 C22 102.9(3) yes
C20 . C21 H211 109.0 no
C22 . C21 H211 109.5 no
C20 . C21 H212 113.5 no
C22 . C21 H212 112.5 no
H211 . C21 H212 109.3 no
C21 . C22 O6 103.0(3) yes
C21 . C22 H221 112.7 no
O6 . C22 H221 108.7 no
C21 . C22 H222 110.9 no
O6 . C22 H222 112.0 no
H221 . C22 H222 109.4 no
O7 . C23 C24 104.6(3) yes
O7 . C23 H231 110.0 no
C24 . C23 H231 112.4 no
O7 . C23 H232 111.8 no
C24 . C23 H232 108.5 no
H231 . C23 H232 109.4 no
C23 . C24 C25 104.5(4) yes
C23 . C24 H241 112.5 no
C25 . C24 H241 113.4 no
C23 . C24 H242 108.8 no
C25 . C24 H242 108.2 no
H241 . C24 H242 109.3 no
C24 . C25 C26 104.6(4) yes
C24 . C25 H251 107.8 no
C26 . C25 H251 111.4 no
C24 . C25 H252 112.5 no
C26 . C25 H252 111.1 no
H251 . C25 H252 109.4 no
C25 . C26 O7 106.5(3) yes
C25 . C26 H261 109.9 no
O7 . C26 H261 110.4 no
C25 . C26 H262 110.6 no
O7 . C26 H262 110.2 no
H261 . C26 H262 109.2 no
O8 . C27 C28 106.8(5) yes
O8 . C27 H271 110.4 no
C28 . C27 H271 109.3 no
O8 . C27 H272 110.3 no
C28 . C27 H272 110.5 no
H271 . C27 H272 109.5 no
C27 . C28 C29 110.2(5) yes
C27 . C28 H281 109.7 no
C29 . C28 H281 111.6 no
C27 . C28 H282 108.6 no
C29 . C28 H282 107.3 no
H281 . C28 H282 109.5 no
C28 . C29 C30 109.9(7) yes
C28 . C29 H291 106.6 no
C30 . C29 H291 109.1 no
C28 . C29 H292 111.3 no
C30 . C29 H292 110.3 no
H291 . C29 H292 109.5 no
O8 . C30 C29 106.1(6) yes
O8 . C30 H301 110.0 no
C29 . C30 H301 111.1 no
O8 . C30 H302 111.0 no
C29 . C30 H302 109.2 no
H301 . C30 H302 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 O1 2_566 2.4069(19) yes
Yb1 Fe1 . 2.9892(4) yes
Yb1 O3 . 2.356(2) yes
Yb1 O5 . 2.451(2) yes
Yb1 O6 . 2.408(2) yes
Yb1 O7 . 2.396(2) yes
Fe1 C1 . 1.699(3) yes
Fe1 C2 . 1.735(3) yes
Fe1 C3 . 2.093(3) yes
Fe1 C4 . 2.103(3) yes
Fe1 C5 . 2.114(3) yes
Fe1 C6 . 2.106(3) yes
Fe1 C7 . 2.112(3) yes
Fe2 C8 . 1.689(3) yes
Fe2 C9 . 1.718(4) yes
Fe2 C10 . 2.116(3) yes
Fe2 C11 . 2.099(3) yes
Fe2 C12 . 2.109(3) yes
Fe2 C13 . 2.079(4) yes
Fe2 C14 . 2.094(4) yes
O1 C1 . 1.195(3) yes
O2 C2 . 1.164(4) yes
O3 C8 . 1.201(4) yes
O4 C9 . 1.171(5) yes
O5 C15 . 1.447(4) yes
O5 C18 . 1.442(4) yes
O6 C19 . 1.446(4) yes
O6 C22 . 1.452(3) yes
O7 C23 . 1.446(4) yes
O7 C26 . 1.450(4) yes
O8 C27 . 1.514(9) yes
O8 C30 . 1.495(9) yes
C3 C4 . 1.423(4) yes
C3 C7 . 1.425(4) yes
C3 H31 . 0.957 no
C4 C5 . 1.404(4) yes
C4 H41 . 0.951 no
C5 C6 . 1.429(5) yes
C5 H51 . 0.953 no
C6 C7 . 1.396(5) yes
C6 H61 . 0.955 no
C7 H71 . 0.949 no
C10 C11 . 1.404(6) yes
C10 C14 . 1.405(6) yes
C10 H101 . 0.950 no
C11 C12 . 1.401(6) yes
C11 H111 . 0.954 no
C12 C13 . 1.407(6) yes
C12 H121 . 0.954 no
C13 C14 . 1.423(7) yes
C13 H131 . 0.950 no
C14 H141 . 0.956 no
C15 C16 . 1.447(7) yes
C15 H151 . 0.954 no
C15 H152 . 0.950 no
C16 C17 . 1.480(8) yes
C16 H161 . 0.951 no
C16 H162 . 0.950 no
C17 C18 . 1.510(6) yes
C17 H171 . 0.950 no
C17 H172 . 0.951 no
C18 H181 . 0.950 no
C18 H182 . 0.956 no
C19 C20 . 1.509(4) yes
C19 H191 . 0.951 no
C19 H192 . 0.950 no
C20 C21 . 1.508(5) yes
C20 H201 . 0.950 no
C20 H202 . 0.955 no
C21 C22 . 1.501(5) yes
C21 H211 . 0.951 no
C21 H212 . 0.951 no
C22 H221 . 0.951 no
C22 H222 . 0.950 no
C23 C24 . 1.480(6) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.480(8) yes
C24 H241 . 0.956 no
C24 H242 . 0.949 no
C25 C26 . 1.469(6) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 H261 . 0.952 no
C26 H262 . 0.950 no
C27 C28 . 1.411(12) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C28 C29 . 1.288(11) yes
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C29 C30 . 1.411(10) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 H301 . 0.950 no
C30 H302 . 0.950 no
