#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:44:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180194 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/90/7109092.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_7109092
loop_
_publ_author_name
'Matthew P. Blake'
'Nikolas Kaltsoyannis'
'Philip Mountford'
_publ_section_title
;
 Synthesis and reactions of beta-diketiminate-supported complexes with
 Mg-Fe or Yb-Fe bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              3315
_journal_paper_doi               10.1039/c3cc41360h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C88 H124 Fe2 N4 O8 Yb2'
_chemical_formula_sum            'C88 H124 Fe2 N4 O8 Yb2'
_chemical_formula_weight         1823.75
_chemical_name_systematic
;
[Yb(NacNac)(THF)2Fp]2
;
_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   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.800(3)
_cell_angle_beta                 91.1767(19)
_cell_angle_gamma                100.858(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3150(3)
_cell_length_b                   18.4454(6)
_cell_length_c                   21.4837(5)
_cell_measurement_reflns_used    36458
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      4
_cell_volume                     4359.8(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            80462
_diffrn_reflns_theta_full        74.815
_diffrn_reflns_theta_max         77.129
_diffrn_reflns_theta_min         3.676
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.841
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as
contributions to the A and B parts of the calculated structure factors.
PLATON
PLATON, A Multipurpose Crystallographic Tool, A. L. Spek. Utrecht,
the Netherlands, 1998.; A. Spek, J. Appl. Cryst. (2003), 36, 7-13.
SQUEEZE
A. Spek, J. Appl. Cryst. (2003), 36, 7-13;
P. van der Sluis & A. L. Spek, Acta Cryst. (1990). A46, 194-201.
MCE
J. Rohlicek & M. Husak, J. Appl. Cryst. (2007), 40, 600-601.
;
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         14702
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.0546364
_refine_ls_shift/su_mean         0.0030037
_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:
2.62 -13.7 -2.24 -3.89 -3.73
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0225
_refine_ls_wR_factor_gt          0.0206
_refine_ls_wR_factor_ref         0.0202
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              -23
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                15479
_reflns_number_total             18221
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      0.81
_oxford_refine_ls_r_factor_ref   0.0307
_oxford_refine_ls_scale          1.2135(5)
_oxford_reflns_number_all        18150
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c3cc41360h.txt
_cod_data_source_block           MPB51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7109092
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 0.618194(11) 0.822681(7) 0.485263(6) 0.0238 1.0000 Uani .
Yb2 Yb 0.894538(11) 0.340845(7) 0.070737(6) 0.0256 1.0000 Uani .
Fe1 Fe 0.39716(3) 1.00881(3) 0.65923(2) 0.0274 1.0000 Uani .
Fe2 Fe 0.78024(4) 0.60184(3) 0.06312(2) 0.0316 1.0000 Uani .
N1 N 0.72393(18) 0.76243(13) 0.54024(11) 0.0275 1.0000 Uani .
N2 N 0.50637(18) 0.68551(12) 0.44572(11) 0.0271 1.0000 Uani .
N3 N 0.83605(19) 0.30651(13) 0.16303(11) 0.0301 1.0000 Uani .
N4 N 0.9263(2) 0.20412(13) 0.03174(11) 0.0304 1.0000 Uani .
O1 O 0.47117(19) 0.88169(13) 0.54802(12) 0.0459 1.0000 Uani .
O2 O 0.43730(17) 1.11268(12) 0.58704(10) 0.0355 1.0000 Uani .
O3 O 0.74064(18) 0.78677(12) 0.39279(10) 0.0377 1.0000 Uani .
O4 O 0.71197(17) 0.96361(11) 0.55970(10) 0.0351 1.0000 Uani .
O5 O 0.85101(19) 0.45945(13) 0.05829(13) 0.0487 1.0000 Uani .
O6 O 0.98583(19) 0.64574(13) 0.01150(11) 0.0445 1.0000 Uani .
O7 O 1.0309(2) 0.45759(15) 0.15211(11) 0.0518 1.0000 Uani .
O8 O 0.71344(18) 0.29266(12) 0.00353(11) 0.0397 1.0000 Uani .
C1 C 0.4393(2) 0.93354(17) 0.59320(15) 0.0348 1.0000 Uani .
C2 C 0.4209(2) 1.07048(16) 0.61710(13) 0.0296 1.0000 Uani .
C3 C 0.3906(3) 0.9621(2) 0.73377(17) 0.0443 1.0000 Uani .
C4 C 0.2797(2) 0.95829(18) 0.71059(15) 0.0369 1.0000 Uani .
C5 C 0.2696(3) 1.03757(19) 0.72526(15) 0.0381 1.0000 Uani .
C6 C 0.3736(3) 1.09074(19) 0.75734(15) 0.0431 1.0000 Uani .
C7 C 0.4480(3) 1.0434(2) 0.76311(17) 0.0483 1.0000 Uani .
C8 C 0.7283(2) 0.68412(16) 0.51463(13) 0.0293 1.0000 Uani .
C9 C 0.6493(2) 0.62040(16) 0.46552(14) 0.0322 1.0000 Uani .
C10 C 0.5418(2) 0.61987(15) 0.43967(14) 0.0301 1.0000 Uani .
C11 C 0.8233(3) 0.65760(18) 0.53986(16) 0.0403 1.0000 Uani .
C12 C 0.4685(3) 0.53524(16) 0.40484(17) 0.0403 1.0000 Uani .
C13 C 0.7976(2) 0.81479(15) 0.60121(13) 0.0286 1.0000 Uani .
C14 C 0.9062(2) 0.85258(17) 0.59785(15) 0.0344 1.0000 Uani .
C15 C 0.9735(3) 0.90212(18) 0.65904(17) 0.0436 1.0000 Uani .
C16 C 0.9365(3) 0.9146(2) 0.72154(18) 0.0483 1.0000 Uani .
C17 C 0.8287(3) 0.87889(19) 0.72450(15) 0.0418 1.0000 Uani .
C18 C 0.7570(2) 0.82912(16) 0.66517(14) 0.0316 1.0000 Uani .
C19 C 0.9526(3) 0.8418(2) 0.53076(18) 0.0430 1.0000 Uani .
C20 C 1.0628(3) 0.8141(3) 0.5248(2) 0.0636 1.0000 Uani .
C21 C 0.9686(3) 0.9192(2) 0.5195(2) 0.0626 1.0000 Uani .
C22 C 0.6381(3) 0.79234(19) 0.66937(16) 0.0388 1.0000 Uani .
C23 C 0.5931(3) 0.8415(2) 0.73601(19) 0.0542 1.0000 Uani .
C24 C 0.6221(3) 0.7051(2) 0.6614(2) 0.0559 1.0000 Uani .
C25 C 0.3914(2) 0.67525(15) 0.42544(14) 0.0294 1.0000 Uani .
C26 C 0.3602(2) 0.67779(16) 0.36267(14) 0.0323 1.0000 Uani .
C27 C 0.2473(3) 0.66898(19) 0.34421(17) 0.0430 1.0000 Uani .
C28 C 0.1672(3) 0.6573(2) 0.38473(18) 0.0483 1.0000 Uani .
C29 C 0.1983(3) 0.65641(19) 0.44698(18) 0.0443 1.0000 Uani .
C30 C 0.3108(2) 0.66647(16) 0.46881(15) 0.0352 1.0000 Uani .
C31 C 0.4447(3) 0.68338(18) 0.31385(15) 0.0379 1.0000 Uani .
C32 C 0.4189(3) 0.7289(2) 0.27222(18) 0.0506 1.0000 Uani .
C33 C 0.4587(3) 0.5984(2) 0.26600(19) 0.0556 1.0000 Uani .
C34 C 0.3393(3) 0.6666(2) 0.53773(17) 0.0440 1.0000 Uani .
C35 C 0.3095(4) 0.7382(2) 0.59570(18) 0.0555 1.0000 Uani .
C36 C 0.2835(5) 0.5886(3) 0.5429(3) 0.0797 1.0000 Uani .
C37 C 0.7799(3) 0.8298(3) 0.3518(2) 0.0567 1.0000 Uani .
C38 C 0.8789(3) 0.7966(3) 0.3199(2) 0.0623 1.0000 Uani .
C39 C 0.8711(4) 0.7192(3) 0.3280(2) 0.0748 1.0000 Uani .
C40 C 0.7623(3) 0.7064(2) 0.35673(19) 0.0502 1.0000 Uani .
C41 C 0.7301(3) 0.99707(19) 0.63431(15) 0.0425 1.0000 Uani .
C42 C 0.7268(3) 1.08574(18) 0.65961(16) 0.0426 1.0000 Uani .
C43 C 0.7626(3) 1.10570(19) 0.60043(18) 0.0495 1.0000 Uani .
C44 C 0.7080(3) 1.02915(18) 0.53960(16) 0.0439 1.0000 Uani .
C45 C 0.8204(2) 0.51782(17) 0.06037(16) 0.0360 1.0000 Uani .
C46 C 0.9013(3) 0.62819(17) 0.03344(16) 0.0379 1.0000 Uani .
C47 C 0.7231(3) 0.7066(2) 0.12592(19) 0.0481 1.0000 Uani .
C48 C 0.6955(3) 0.6867(2) 0.0563(2) 0.0492 1.0000 Uani .
C49 C 0.6255(3) 0.6094(2) 0.0265(2) 0.0573 1.0000 Uani .
C50 C 0.6116(3) 0.5804(2) 0.0781(3) 0.0617 1.0000 Uani .
C51 C 0.6724(3) 0.6408(2) 0.1397(2) 0.0511 1.0000 Uani .
C52 C 0.7902(3) 0.23275(18) 0.15660(16) 0.0369 1.0000 Uani .
C53 C 0.7981(3) 0.16093(17) 0.10098(16) 0.0379 1.0000 Uani .
C54 C 0.8681(3) 0.14741(16) 0.04800(15) 0.0366 1.0000 Uani .
C55 C 0.7228(3) 0.2202(2) 0.21136(19) 0.0520 1.0000 Uani .
C56 C 0.8753(3) 0.05896(19) 0.0106(2) 0.0573 1.0000 Uani .
C57 C 0.8348(2) 0.37440(16) 0.22667(14) 0.0325 1.0000 Uani .
C58 C 0.7450(3) 0.41435(17) 0.23742(16) 0.0375 1.0000 Uani .
C59 C 0.7518(3) 0.48394(19) 0.29826(18) 0.0447 1.0000 Uani .
C60 C 0.8407(3) 0.5129(2) 0.34665(17) 0.0489 1.0000 Uani .
C61 C 0.9295(3) 0.4732(2) 0.33630(16) 0.0470 1.0000 Uani .
C62 C 0.9279(3) 0.40385(19) 0.27656(15) 0.0399 1.0000 Uani .
C63 C 0.6423(3) 0.3823(2) 0.18615(18) 0.0443 1.0000 Uani .
C64 C 0.6249(3) 0.4413(3) 0.1568(2) 0.0594 1.0000 Uani .
C65 C 0.5377(3) 0.3608(3) 0.2187(2) 0.0667 1.0000 Uani .
C66 C 1.0258(3) 0.3618(2) 0.26585(17) 0.0536 1.0000 Uani .
C67 C 1.1369(3) 0.4189(3) 0.2988(2) 0.0630 1.0000 Uani .
C68 C 1.0047(4) 0.2938(3) 0.2897(3) 0.0903 1.0000 Uani .
C69 C 1.0087(2) 0.17731(15) -0.01381(14) 0.0291 1.0000 Uani .
C70 C 0.9864(3) 0.15357(16) -0.08520(14) 0.0346 1.0000 Uani .
C71 C 1.0629(3) 0.11936(18) -0.12748(15) 0.0412 1.0000 Uani .
C72 C 1.1609(3) 0.10971(18) -0.10203(16) 0.0413 1.0000 Uani .
C73 C 1.1859(2) 0.13802(17) -0.03225(16) 0.0362 1.0000 Uani .
C74 C 1.1118(2) 0.17408(16) 0.01285(14) 0.0320 1.0000 Uani .
C75 C 0.8804(3) 0.16437(19) -0.11461(16) 0.0429 1.0000 Uani .
C76 C 0.7952(3) 0.0848(2) -0.1498(2) 0.0607 1.0000 Uani .
C77 C 0.9042(4) 0.2038(2) -0.1645(2) 0.0657 1.0000 Uani .
C78 C 1.1442(3) 0.21164(19) 0.08972(15) 0.0410 1.0000 Uani D
C79 C 1.2188(11) 0.1663(6) 0.1126(5) 0.0902 0.5000 Uani D
C80 C 1.2085(8) 0.2987(4) 0.1127(4) 0.0626 0.5000 Uani D
C81 C 0.9953(4) 0.5301(2) 0.19906(19) 0.0656 1.0000 Uani .
C82 C 1.0433(4) 0.6008(3) 0.1825(2) 0.0735 1.0000 Uani .
C83 C 1.1278(4) 0.5699(3) 0.1383(2) 0.0730 1.0000 Uani .
C84 C 1.1407(4) 0.4891(4) 0.1418(2) 0.0850 1.0000 Uani .
C85 C 0.6739(3) 0.3246(2) -0.04298(19) 0.0529 1.0000 Uani .
C86 C 0.5809(3) 0.2588(2) -0.0900(2) 0.0583 1.0000 Uani .
C87 C 0.5336(3) 0.2174(3) -0.0456(2) 0.0660 1.0000 Uani .
C88 C 0.6337(3) 0.2211(2) -0.0033(2) 0.0497 1.0000 Uani .
C791 C 1.1241(10) 0.1514(5) 0.1217(5) 0.0722 0.5000 Uani D
C801 C 1.2582(6) 0.2664(7) 0.1105(5) 0.0755 0.5000 Uani D
H31 H 0.4197 0.9152 0.7290 0.0536 1.0000 Uiso R
H41 H 0.2220 0.9087 0.6877 0.0439 1.0000 Uiso R
H51 H 0.2005 1.0527 0.7168 0.0455 1.0000 Uiso R
H61 H 0.3889 1.1493 0.7734 0.0520 1.0000 Uiso R
H71 H 0.5233 1.0635 0.7848 0.0570 1.0000 Uiso R
H91 H 0.6680 0.5692 0.4494 0.0387 1.0000 Uiso R
H111 H 0.8120 0.6001 0.5212 0.0613 1.0000 Uiso R
H112 H 0.8323 0.6782 0.5893 0.0609 1.0000 Uiso R
H113 H 0.8923 0.6786 0.5264 0.0615 1.0000 Uiso R
H121 H 0.5108 0.5000 0.3739 0.0619 1.0000 Uiso R
H122 H 0.4446 0.5118 0.4367 0.0610 1.0000 Uiso R
H123 H 0.4043 0.5342 0.3782 0.0604 1.0000 Uiso R
H151 H 1.0446 0.9278 0.6569 0.0517 1.0000 Uiso R
H161 H 0.9832 0.9464 0.7616 0.0578 1.0000 Uiso R
H171 H 0.8022 0.8885 0.7669 0.0494 1.0000 Uiso R
H191 H 0.8985 0.7998 0.4942 0.0517 1.0000 Uiso R
H201 H 1.0830 0.8020 0.4793 0.0952 1.0000 Uiso R
H202 H 1.1189 0.8571 0.5581 0.0952 1.0000 Uiso R
H203 H 1.0539 0.7657 0.5336 0.0946 1.0000 Uiso R
H211 H 1.0230 0.9597 0.5558 0.0941 1.0000 Uiso R
H212 H 0.9946 0.9099 0.4759 0.0948 1.0000 Uiso R
H213 H 0.8998 0.9361 0.5223 0.0946 1.0000 Uiso R
H221 H 0.5909 0.7919 0.6320 0.0469 1.0000 Uiso R
H231 H 0.5158 0.8190 0.7327 0.0809 1.0000 Uiso R
H232 H 0.6310 0.8371 0.7732 0.0807 1.0000 Uiso R
H233 H 0.6041 0.8977 0.7441 0.0805 1.0000 Uiso R
H241 H 0.6677 0.7014 0.6964 0.0828 1.0000 Uiso R
H242 H 0.5447 0.6836 0.6651 0.0827 1.0000 Uiso R
H243 H 0.6406 0.6705 0.6173 0.0827 1.0000 Uiso R
H271 H 0.2261 0.6726 0.3031 0.0511 1.0000 Uiso R
H281 H 0.0917 0.6486 0.3703 0.0585 1.0000 Uiso R
H291 H 0.1449 0.6497 0.4745 0.0532 1.0000 Uiso R
H311 H 0.5159 0.7131 0.3411 0.0448 1.0000 Uiso R
H321 H 0.4811 0.7363 0.2467 0.0750 1.0000 Uiso R
H322 H 0.3525 0.6977 0.2411 0.0761 1.0000 Uiso R
H323 H 0.4063 0.7806 0.3021 0.0758 1.0000 Uiso R
H331 H 0.5092 0.6019 0.2329 0.0836 1.0000 Uiso R
H332 H 0.3884 0.5664 0.2405 0.0837 1.0000 Uiso R
H333 H 0.4843 0.5708 0.2911 0.0839 1.0000 Uiso R
H341 H 0.4197 0.6701 0.5428 0.0533 1.0000 Uiso R
H351 H 0.3378 0.7412 0.6391 0.0829 1.0000 Uiso R
H352 H 0.2317 0.7313 0.5948 0.0835 1.0000 Uiso R
H353 H 0.3399 0.7880 0.5927 0.0833 1.0000 Uiso R
H361 H 0.3071 0.5888 0.5861 0.1198 1.0000 Uiso R
H362 H 0.3034 0.5443 0.5069 0.1202 1.0000 Uiso R
H363 H 0.2043 0.5827 0.5374 0.1202 1.0000 Uiso R
H371 H 0.8043 0.8873 0.3823 0.0677 1.0000 Uiso R
H372 H 0.7221 0.8212 0.3158 0.0683 1.0000 Uiso R
H381 H 0.8773 0.7886 0.2726 0.0754 1.0000 Uiso R
H382 H 0.9464 0.8354 0.3449 0.0759 1.0000 Uiso R
H391 H 0.9325 0.7226 0.3597 0.0905 1.0000 Uiso R
H392 H 0.8729 0.6748 0.2842 0.0902 1.0000 Uiso R
H401 H 0.7657 0.6810 0.3885 0.0611 1.0000 Uiso R
H402 H 0.7043 0.6740 0.3189 0.0613 1.0000 Uiso R
H411 H 0.8009 0.9901 0.6478 0.0519 1.0000 Uiso R
H412 H 0.6728 0.9692 0.6519 0.0516 1.0000 Uiso R
H421 H 0.7773 1.1186 0.7009 0.0512 1.0000 Uiso R
H422 H 0.6507 1.0921 0.6669 0.0504 1.0000 Uiso R
H431 H 0.8454 1.1148 0.6011 0.0594 1.0000 Uiso R
H432 H 0.7376 1.1528 0.6017 0.0583 1.0000 Uiso R
H441 H 0.7455 1.0211 0.4991 0.0518 1.0000 Uiso R
H442 H 0.6293 1.0296 0.5304 0.0521 1.0000 Uiso R
H471 H 0.7697 0.7573 0.1587 0.0579 1.0000 Uiso R
H481 H 0.7187 0.7213 0.0327 0.0585 1.0000 Uiso R
H491 H 0.5914 0.5810 -0.0209 0.0682 1.0000 Uiso R
H501 H 0.5658 0.5277 0.0729 0.0739 1.0000 Uiso R
H511 H 0.6760 0.6370 0.1835 0.0611 1.0000 Uiso R
H531 H 0.7531 0.1144 0.0997 0.0450 1.0000 Uiso R
H551 H 0.7501 0.2650 0.2547 0.0767 1.0000 Uiso R
H552 H 0.7309 0.1714 0.2146 0.0770 1.0000 Uiso R
H553 H 0.6461 0.2177 0.2010 0.0774 1.0000 Uiso R
H561 H 0.8860 0.0441 -0.0362 0.0856 1.0000 Uiso R
H562 H 0.9364 0.0507 0.0328 0.0863 1.0000 Uiso R
H563 H 0.8103 0.0242 0.0143 0.0861 1.0000 Uiso R
H591 H 0.6947 0.5120 0.3052 0.0544 1.0000 Uiso R
H601 H 0.8435 0.5594 0.3866 0.0592 1.0000 Uiso R
H611 H 0.9898 0.4922 0.3689 0.0565 1.0000 Uiso R
H631 H 0.6538 0.3329 0.1485 0.0532 1.0000 Uiso R
H641 H 0.5574 0.4204 0.1261 0.0888 1.0000 Uiso R
H642 H 0.6872 0.4508 0.1322 0.0890 1.0000 Uiso R
H643 H 0.6200 0.4918 0.1925 0.0890 1.0000 Uiso R
H651 H 0.5225 0.4095 0.2542 0.1000 1.0000 Uiso R
H652 H 0.4751 0.3355 0.1834 0.0997 1.0000 Uiso R
H653 H 0.5488 0.3222 0.2372 0.0997 1.0000 Uiso R
H661 H 1.0299 0.3363 0.2164 0.0650 1.0000 Uiso R
H671 H 1.1929 0.3872 0.2848 0.0941 1.0000 Uiso R
H672 H 1.1378 0.4404 0.3482 0.0934 1.0000 Uiso R
H673 H 1.1512 0.4620 0.2836 0.0937 1.0000 Uiso R
H681 H 0.9919 0.3154 0.3375 0.1346 1.0000 Uiso R
H682 H 1.0679 0.2690 0.2843 0.1348 1.0000 Uiso R
H683 H 0.9408 0.2532 0.2630 0.1351 1.0000 Uiso R
H711 H 1.0484 0.1024 -0.1742 0.0500 1.0000 Uiso R
H721 H 1.2097 0.0847 -0.1322 0.0498 1.0000 Uiso R
H731 H 1.2532 0.1333 -0.0155 0.0424 1.0000 Uiso R
H751 H 0.8483 0.2002 -0.0752 0.0521 1.0000 Uiso R
H761 H 0.7277 0.0943 -0.1678 0.0919 1.0000 Uiso R
H762 H 0.7750 0.0596 -0.1187 0.0915 1.0000 Uiso R
H763 H 0.8245 0.0474 -0.1876 0.0918 1.0000 Uiso R
H771 H 0.8386 0.2192 -0.1749 0.0976 1.0000 Uiso R
H772 H 0.9653 0.2505 -0.1457 0.0977 1.0000 Uiso R
H773 H 0.9223 0.1647 -0.2062 0.0976 1.0000 Uiso R
H781 H 1.0839 0.2315 0.1134 0.0607 1.0000 Uiso R
H811 H 1.0233 0.5416 0.2450 0.0806 1.0000 Uiso R
H812 H 0.9142 0.5197 0.1943 0.0799 1.0000 Uiso R
H821 H 0.9856 0.6117 0.1565 0.0892 1.0000 Uiso R
H822 H 1.0757 0.6509 0.2238 0.0886 1.0000 Uiso R
H831 H 1.1985 0.6078 0.1532 0.0876 1.0000 Uiso R
H832 H 1.1025 0.5594 0.0922 0.0870 1.0000 Uiso R
H841 H 1.1650 0.4496 0.1019 0.1018 1.0000 Uiso R
H842 H 1.1928 0.5006 0.1811 0.1020 1.0000 Uiso R
H851 H 0.7345 0.3362 -0.0682 0.0633 1.0000 Uiso R
H852 H 0.6472 0.3743 -0.0175 0.0633 1.0000 Uiso R
H861 H 0.6098 0.2210 -0.1292 0.0698 1.0000 Uiso R
H862 H 0.5262 0.2805 -0.1062 0.0700 1.0000 Uiso R
H871 H 0.4843 0.2482 -0.0159 0.0805 1.0000 Uiso R
H872 H 0.4946 0.1612 -0.0728 0.0800 1.0000 Uiso R
H881 H 0.6671 0.1736 -0.0269 0.0601 1.0000 Uiso R
H882 H 0.6163 0.2254 0.0417 0.0595 1.0000 Uiso R
H791 H 1.2371 0.1918 0.1608 0.1103 0.5000 Uiso R
H792 H 1.2851 0.1659 0.0908 0.1103 0.5000 Uiso R
H793 H 1.1789 0.1121 0.0997 0.1103 0.5000 Uiso R
H7911 H 1.1457 0.1783 0.1696 0.0915 0.5000 Uiso R
H7912 H 1.1672 0.1118 0.1014 0.0915 0.5000 Uiso R
H7913 H 1.0476 0.1257 0.1136 0.0915 0.5000 Uiso R
H8011 H 1.2754 0.2887 0.1588 0.0938 0.5000 Uiso R
H8012 H 1.3126 0.2371 0.0889 0.0938 0.5000 Uiso R
H8013 H 1.2579 0.3090 0.0963 0.0938 0.5000 Uiso R
H801 H 1.2290 0.3227 0.1608 0.0761 0.5000 Uiso R
H802 H 1.2735 0.2984 0.0897 0.0761 0.5000 Uiso R
H803 H 1.1635 0.3291 0.1014 0.0761 0.5000 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
C 0.0181 0.0091 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'
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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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'
Fe -1.1336 3.1974 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 -7.2108 4.4329 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'
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
O2 2_676 Yb1 N1 162.67(7) yes
O2 2_676 Yb1 N2 109.56(7) yes
N1 . Yb1 N2 77.97(7) yes
O2 2_676 Yb1 O1 80.58(7) yes
N1 . Yb1 O1 115.35(8) yes
N2 . Yb1 O1 92.23(7) yes
O2 2_676 Yb1 O3 76.66(6) yes
N1 . Yb1 O3 87.39(7) yes
N2 . Yb1 O3 94.31(7) yes
O1 . Yb1 O3 157.21(7) yes
O2 2_676 Yb1 O4 82.23(7) yes
N1 . Yb1 O4 94.65(7) yes
N2 . Yb1 O4 162.03(7) yes
O1 . Yb1 O4 75.99(7) yes
O3 . Yb1 O4 101.77(7) yes
O6 2_765 Yb2 N3 156.70(8) yes
O6 2_765 Yb2 N4 85.64(7) yes
N3 . Yb2 N4 78.77(7) yes
O6 2_765 Yb2 O5 78.01(8) yes
N3 . Yb2 O5 121.67(8) yes
N4 . Yb2 O5 156.03(8) yes
O6 2_765 Yb2 O7 83.98(8) yes
N3 . Yb2 O7 89.35(8) yes
N4 . Yb2 O7 121.18(8) yes
O5 . Yb2 O7 74.73(8) yes
O6 2_765 Yb2 O8 101.24(8) yes
N3 . Yb2 O8 96.57(8) yes
N4 . Yb2 O8 92.05(7) yes
O5 . Yb2 O8 74.35(7) yes
O7 . Yb2 O8 146.75(8) yes
C1 . Fe1 C2 90.31(13) yes
C1 . Fe1 C3 100.75(13) yes
C2 . Fe1 C3 164.26(13) yes
C1 . Fe1 C4 110.50(12) yes
C2 . Fe1 C4 145.35(12) yes
C3 . Fe1 C4 39.25(12) yes
C1 . Fe1 C5 145.00(13) yes
C2 . Fe1 C5 111.36(12) yes
C3 . Fe1 C5 64.94(12) yes
C4 . Fe1 C5 38.18(11) yes
C1 . Fe1 C6 163.37(14) yes
C2 . Fe1 C6 101.70(12) yes
C3 . Fe1 C6 65.37(13) yes
C4 . Fe1 C6 65.20(12) yes
C5 . Fe1 C6 39.19(12) yes
C1 . Fe1 C7 124.07(14) yes
C2 . Fe1 C7 125.29(14) yes
C3 . Fe1 C7 38.97(13) yes
C4 . Fe1 C7 65.64(13) yes
C5 . Fe1 C7 65.58(13) yes
C6 . Fe1 C7 39.32(13) yes
C45 . Fe2 C46 89.37(13) yes
C45 . Fe2 C47 144.75(15) yes
C46 . Fe2 C47 110.60(13) yes
C45 . Fe2 C48 166.68(14) yes
C46 . Fe2 C48 100.10(14) yes
C47 . Fe2 C48 39.07(14) yes
C45 . Fe2 C49 127.54(15) yes
C46 . Fe2 C49 123.17(16) yes
C47 . Fe2 C49 65.58(15) yes
C48 . Fe2 C49 39.16(14) yes
C45 . Fe2 C50 103.28(14) yes
C46 . Fe2 C50 162.54(16) yes
C47 . Fe2 C50 65.25(15) yes
C48 . Fe2 C50 65.60(14) yes
C49 . Fe2 C50 39.38(16) yes
C45 . Fe2 C51 111.13(14) yes
C46 . Fe2 C51 145.62(15) yes
C47 . Fe2 C51 38.63(13) yes
C48 . Fe2 C51 65.49(14) yes
C49 . Fe2 C51 65.98(17) yes
C50 . Fe2 C51 39.31(16) yes
Yb1 . N1 C8 124.83(17) yes
Yb1 . N1 C13 118.79(15) yes
C8 . N1 C13 116.0(2) yes
Yb1 . N2 C10 126.69(18) yes
Yb1 . N2 C25 116.09(15) yes
C10 . N2 C25 117.2(2) yes
Yb2 . N3 C52 125.00(19) yes
Yb2 . N3 C57 115.16(16) yes
C52 . N3 C57 119.0(2) yes
Yb2 . N4 C54 123.79(18) yes
Yb2 . N4 C69 121.87(16) yes
C54 . N4 C69 114.3(2) yes
Yb1 . O1 C1 152.2(2) yes
Yb1 2_676 O2 C2 154.54(19) yes
Yb1 . O3 C37 128.91(18) yes
Yb1 . O3 C40 124.32(18) yes
C37 . O3 C40 104.9(2) yes
Yb1 . O4 C41 124.79(18) yes
Yb1 . O4 C44 121.04(16) yes
C41 . O4 C44 108.6(2) yes
Yb2 . O5 C45 169.9(2) yes
Yb2 2_765 O6 C46 158.0(2) yes
Yb2 . O7 C81 120.5(2) yes
Yb2 . O7 C84 127.9(2) yes
C81 . O7 C84 103.2(3) yes
Yb2 . O8 C85 125.97(19) yes
Yb2 . O8 C88 124.71(18) yes
C85 . O8 C88 108.9(2) yes
O1 . C1 Fe1 178.4(3) yes
O2 . C2 Fe1 179.2(2) yes
Fe1 . C3 C4 71.78(17) yes
Fe1 . C3 C7 70.66(18) yes
C4 . C3 C7 108.9(3) yes
Fe1 . C3 H31 123.2 no
C4 . C3 H31 124.1 no
C7 . C3 H31 127.0 no
Fe1 . C4 C3 68.97(17) yes
Fe1 . C4 C5 70.88(17) yes
C3 . C4 C5 107.5(3) yes
Fe1 . C4 H41 124.5 no
C3 . C4 H41 125.8 no
C5 . C4 H41 126.7 no
Fe1 . C5 C4 70.94(17) yes
Fe1 . C5 C6 69.23(17) yes
C4 . C5 C6 108.3(3) yes
Fe1 . C5 H51 128.2 no
C4 . C5 H51 124.5 no
C6 . C5 H51 127.1 no
Fe1 . C6 C5 71.58(17) yes
Fe1 . C6 C7 70.28(18) yes
C5 . C6 C7 108.0(3) yes
Fe1 . C6 H61 125.2 no
C5 . C6 H61 125.2 no
C7 . C6 H61 126.8 no
Fe1 . C7 C6 70.40(18) yes
Fe1 . C7 C3 70.37(18) yes
C6 . C7 C3 107.4(3) yes
Fe1 . C7 H71 126.3 no
C6 . C7 H71 126.3 no
C3 . C7 H71 126.3 no
N1 . C8 C9 125.5(2) yes
N1 . C8 C11 120.0(2) yes
C9 . C8 C11 114.4(2) yes
C8 . C9 C10 130.0(2) yes
C8 . C9 H91 115.2 no
C10 . C9 H91 114.6 no
C9 . C10 N2 124.5(2) yes
C9 . C10 C12 113.2(2) yes
N2 . C10 C12 122.2(2) yes
C8 . C11 H111 111.3 no
C8 . C11 H112 111.8 no
H111 . C11 H112 108.5 no
C8 . C11 H113 109.8 no
H111 . C11 H113 108.3 no
H112 . C11 H113 107.1 no
C10 . C12 H121 108.5 no
C10 . C12 H122 113.0 no
H121 . C12 H122 106.6 no
C10 . C12 H123 112.1 no
H121 . C12 H123 107.3 no
H122 . C12 H123 109.0 no
N1 . C13 C14 121.5(2) yes
N1 . C13 C18 118.2(2) yes
C14 . C13 C18 120.3(3) yes
C13 . C14 C15 118.4(3) yes
C13 . C14 C19 122.6(3) yes
C15 . C14 C19 119.0(3) yes
C14 . C15 C16 121.9(3) yes
C14 . C15 H151 118.5 no
C16 . C15 H151 119.5 no
C15 . C16 C17 119.3(3) yes
C15 . C16 H161 120.7 no
C17 . C16 H161 120.0 no
C16 . C17 C18 121.5(3) yes
C16 . C17 H171 119.9 no
C18 . C17 H171 118.7 no
C13 . C18 C17 118.4(3) yes
C13 . C18 C22 120.8(2) yes
C17 . C18 C22 120.8(3) yes
C14 . C19 C20 113.0(3) yes
C14 . C19 C21 111.7(3) yes
C20 . C19 C21 108.8(3) yes
C14 . C19 H191 107.3 no
C20 . C19 H191 107.8 no
C21 . C19 H191 108.0 no
C19 . C20 H201 108.8 no
C19 . C20 H202 108.7 no
H201 . C20 H202 110.5 no
C19 . C20 H203 109.2 no
H201 . C20 H203 109.7 no
H202 . C20 H203 110.0 no
C19 . C21 H211 106.8 no
C19 . C21 H212 109.8 no
H211 . C21 H212 110.5 no
C19 . C21 H213 109.1 no
H211 . C21 H213 109.8 no
H212 . C21 H213 110.8 no
C18 . C22 C23 113.0(3) yes
C18 . C22 C24 113.0(3) yes
C23 . C22 C24 108.3(3) yes
C18 . C22 H221 108.3 no
C23 . C22 H221 106.7 no
C24 . C22 H221 107.2 no
C22 . C23 H231 108.4 no
C22 . C23 H232 108.9 no
H231 . C23 H232 109.1 no
C22 . C23 H233 111.2 no
H231 . C23 H233 110.0 no
H232 . C23 H233 109.2 no
C22 . C24 H241 111.1 no
C22 . C24 H242 110.7 no
H241 . C24 H242 107.5 no
C22 . C24 H243 111.0 no
H241 . C24 H243 108.7 no
H242 . C24 H243 107.7 no
N2 . C25 C26 119.1(2) yes
N2 . C25 C30 120.3(2) yes
C26 . C25 C30 120.5(3) yes
C25 . C26 C27 118.3(3) yes
C25 . C26 C31 121.4(2) yes
C27 . C26 C31 120.1(3) yes
C26 . C27 C28 121.9(3) yes
C26 . C27 H271 118.7 no
C28 . C27 H271 119.4 no
C27 . C28 C29 119.7(3) yes
C27 . C28 H281 120.6 no
C29 . C28 H281 119.7 no
C28 . C29 C30 121.0(3) yes
C28 . C29 H291 119.7 no
C30 . C29 H291 119.3 no
C25 . C30 C29 118.6(3) yes
C25 . C30 C34 123.1(3) yes
C29 . C30 C34 118.4(3) yes
C26 . C31 C32 114.2(3) yes
C26 . C31 C33 110.3(3) yes
C32 . C31 C33 109.9(3) yes
C26 . C31 H311 107.6 no
C32 . C31 H311 106.8 no
C33 . C31 H311 107.7 no
C31 . C32 H321 109.6 no
C31 . C32 H322 108.6 no
H321 . C32 H322 110.1 no
C31 . C32 H323 109.6 no
H321 . C32 H323 109.6 no
H322 . C32 H323 109.3 no
C31 . C33 H331 110.1 no
C31 . C33 H332 109.5 no
H331 . C33 H332 106.7 no
C31 . C33 H333 111.6 no
H331 . C33 H333 110.6 no
H332 . C33 H333 108.2 no
C30 . C34 C35 111.5(3) yes
C30 . C34 C36 112.9(3) yes
C35 . C34 C36 109.1(3) yes
C30 . C34 H341 107.1 no
C35 . C34 H341 109.6 no
C36 . C34 H341 106.4 no
C34 . C35 H351 109.8 no
C34 . C35 H352 110.0 no
H351 . C35 H352 107.6 no
C34 . C35 H353 111.4 no
H351 . C35 H353 108.6 no
H352 . C35 H353 109.3 no
C34 . C36 H361 111.1 no
C34 . C36 H362 108.5 no
H361 . C36 H362 109.1 no
C34 . C36 H363 108.8 no
H361 . C36 H363 110.6 no
H362 . C36 H363 108.6 no
O3 . C37 C38 106.2(3) yes
O3 . C37 H371 108.1 no
C38 . C37 H371 109.6 no
O3 . C37 H372 111.4 no
C38 . C37 H372 110.0 no
H371 . C37 H372 111.4 no
C37 . C38 C39 105.3(3) yes
C37 . C38 H381 111.1 no
C39 . C38 H381 112.4 no
C37 . C38 H382 108.6 no
C39 . C38 H382 110.9 no
H381 . C38 H382 108.6 no
C38 . C39 C40 105.1(3) yes
C38 . C39 H391 111.9 no
C40 . C39 H391 109.8 no
C38 . C39 H392 110.5 no
C40 . C39 H392 111.4 no
H391 . C39 H392 108.2 no
C39 . C40 O3 105.4(3) yes
C39 . C40 H401 112.3 no
O3 . C40 H401 109.5 no
C39 . C40 H402 108.8 no
O3 . C40 H402 109.7 no
H401 . C40 H402 110.9 no
O4 . C41 C42 106.1(2) yes
O4 . C41 H411 109.3 no
C42 . C41 H411 111.4 no
O4 . C41 H412 110.5 no
C42 . C41 H412 110.9 no
H411 . C41 H412 108.5 no
C41 . C42 C43 103.0(3) yes
C41 . C42 H421 111.4 no
C43 . C42 H421 111.4 no
C41 . C42 H422 109.3 no
C43 . C42 H422 110.0 no
H421 . C42 H422 111.4 no
C42 . C43 C44 102.0(3) yes
C42 . C43 H431 110.1 no
C44 . C43 H431 110.4 no
C42 . C43 H432 111.4 no
C44 . C43 H432 112.6 no
H431 . C43 H432 110.1 no
C43 . C44 O4 105.6(2) yes
C43 . C44 H441 112.9 no
O4 . C44 H441 109.6 no
C43 . C44 H442 109.8 no
O4 . C44 H442 108.6 no
H441 . C44 H442 110.2 no
O5 . C45 Fe2 178.5(3) yes
O6 . C46 Fe2 178.9(3) yes
Fe2 . C47 C48 69.20(18) yes
Fe2 . C47 C51 70.62(19) yes
C48 . C47 C51 108.2(3) yes
Fe2 . C47 H471 125.7 no
C48 . C47 H471 125.8 no
C51 . C47 H471 126.1 no
Fe2 . C48 C47 71.73(18) yes
Fe2 . C48 C49 70.80(19) yes
C47 . C48 C49 108.8(3) yes
Fe2 . C48 H481 125.1 no
C47 . C48 H481 126.0 no
C49 . C48 H481 125.2 no
Fe2 . C49 C48 70.0(2) yes
Fe2 . C49 C50 70.3(2) yes
C48 . C49 C50 107.2(4) yes
Fe2 . C49 H491 125.7 no
C48 . C49 H491 126.5 no
C50 . C49 H491 126.2 no
Fe2 . C50 C49 70.3(2) yes
Fe2 . C50 C51 71.2(2) yes
C49 . C50 C51 108.4(3) yes
Fe2 . C50 H501 125.5 no
C49 . C50 H501 126.3 no
C51 . C50 H501 125.3 no
Fe2 . C51 C50 69.5(2) yes
Fe2 . C51 C47 70.75(18) yes
C50 . C51 C47 107.5(3) yes
Fe2 . C51 H511 126.1 no
C50 . C51 H511 125.5 no
C47 . C51 H511 127.0 no
N3 . C52 C53 124.6(3) yes
N3 . C52 C55 120.8(3) yes
C53 . C52 C55 114.6(3) yes
C52 . C53 C54 130.6(3) yes
C52 . C53 H531 115.3 no
C54 . C53 H531 114.0 no
C53 . C54 N4 125.6(2) yes
C53 . C54 C56 113.4(3) yes
N4 . C54 C56 121.0(3) yes
C52 . C55 H551 108.8 no
C52 . C55 H552 110.3 no
H551 . C55 H552 108.6 no
C52 . C55 H553 110.3 no
H551 . C55 H553 109.2 no
H552 . C55 H553 109.6 no
C54 . C56 H561 113.0 no
C54 . C56 H562 107.8 no
H561 . C56 H562 108.8 no
C54 . C56 H563 110.4 no
H561 . C56 H563 109.5 no
H562 . C56 H563 107.0 no
N3 . C57 C58 120.3(3) yes
N3 . C57 C62 119.0(2) yes
C58 . C57 C62 120.5(3) yes
C57 . C58 C59 118.0(3) yes
C57 . C58 C63 121.7(3) yes
C59 . C58 C63 120.3(3) yes
C58 . C59 C60 122.0(3) yes
C58 . C59 H591 119.0 no
C60 . C59 H591 119.0 no
C59 . C60 C61 120.1(3) yes
C59 . C60 H601 120.4 no
C61 . C60 H601 119.5 no
C60 . C61 C62 120.6(3) yes
C60 . C61 H611 120.6 no
C62 . C61 H611 118.7 no
C57 . C62 C61 118.7(3) yes
C57 . C62 C66 121.3(3) yes
C61 . C62 C66 120.0(3) yes
C58 . C63 C64 112.4(3) yes
C58 . C63 C65 110.9(3) yes
C64 . C63 C65 109.5(3) yes
C58 . C63 H631 106.9 no
C64 . C63 H631 107.9 no
C65 . C63 H631 109.1 no
C63 . C64 H641 110.4 no
C63 . C64 H642 109.8 no
H641 . C64 H642 109.3 no
C63 . C64 H643 110.2 no
H641 . C64 H643 108.7 no
H642 . C64 H643 108.3 no
C63 . C65 H651 110.2 no
C63 . C65 H652 108.7 no
H651 . C65 H652 109.4 no
C63 . C65 H653 109.3 no
H651 . C65 H653 110.8 no
H652 . C65 H653 108.4 no
C62 . C66 C67 114.0(3) yes
C62 . C66 C68 110.7(4) yes
C67 . C66 C68 110.6(3) yes
C62 . C66 H661 107.0 no
C67 . C66 H661 107.7 no
C68 . C66 H661 106.5 no
C66 . C67 H671 106.9 no
C66 . C67 H672 109.2 no
H671 . C67 H672 109.4 no
C66 . C67 H673 111.0 no
H671 . C67 H673 109.2 no
H672 . C67 H673 111.0 no
C66 . C68 H681 109.6 no
C66 . C68 H682 110.1 no
H681 . C68 H682 109.0 no
C66 . C68 H683 110.0 no
H681 . C68 H683 109.5 no
H682 . C68 H683 108.7 no
N4 . C69 C70 120.7(3) yes
N4 . C69 C74 119.4(2) yes
C70 . C69 C74 119.9(2) yes
C69 . C70 C71 118.3(3) yes
C69 . C70 C75 121.0(3) yes
C71 . C70 C75 120.7(3) yes
C70 . C71 C72 122.0(3) yes
C70 . C71 H711 119.0 no
C72 . C71 H711 119.0 no
C71 . C72 C73 119.6(3) yes
C71 . C72 H721 119.7 no
C73 . C72 H721 120.7 no
C72 . C73 C74 120.6(3) yes
C72 . C73 H731 119.0 no
C74 . C73 H731 120.3 no
C69 . C74 C73 119.2(3) yes
C69 . C74 C78 120.5(2) yes
C73 . C74 C78 120.3(3) yes
C70 . C75 C76 112.6(3) yes
C70 . C75 C77 111.6(3) yes
C76 . C75 C77 109.4(3) yes
C70 . C75 H751 105.9 no
C76 . C75 H751 107.8 no
C77 . C75 H751 109.5 no
C75 . C76 H761 110.2 no
C75 . C76 H762 111.5 no
H761 . C76 H762 109.0 no
C75 . C76 H763 110.3 no
H761 . C76 H763 107.8 no
H762 . C76 H763 108.0 no
C75 . C77 H771 109.1 no
C75 . C77 H772 111.2 no
H771 . C77 H772 110.4 no
C75 . C77 H773 108.8 no
H771 . C77 H773 107.9 no
H772 . C77 H773 109.5 no
C74 . C78 C79 113.3(4) yes
C74 . C78 C80 109.8(4) yes
C79 . C78 C80 107.2(7) yes
C74 . C78 C791 113.9(4) yes
C79 . C78 C791 45.6(6) yes
C80 . C78 C791 135.2(5) yes
C74 . C78 C801 112.9(4) yes
C79 . C78 C801 74.1(7) yes
C80 . C78 C801 35.4(5) yes
C791 . C78 C801 113.8(6) yes
C74 . C78 H781 110.2 no
C79 . C78 H781 123.8 no
C80 . C78 H781 89.3 no
C791 . C78 H781 84.9 no
C801 . C78 H781 118.3 no
C78 . C79 H791 110.4 no
C78 . C79 H792 109.8 no
H791 . C79 H792 109.5 no
C78 . C79 H793 108.2 no
H791 . C79 H793 109.5 no
H792 . C79 H793 109.5 no
C78 . C80 H801 110.3 no
C78 . C80 H802 108.6 no
H801 . C80 H802 109.5 no
C78 . C80 H803 109.4 no
H801 . C80 H803 109.5 no
H802 . C80 H803 109.5 no
O7 . C81 C82 109.3(4) yes
O7 . C81 H811 108.1 no
C82 . C81 H811 109.2 no
O7 . C81 H812 109.0 no
C82 . C81 H812 110.6 no
H811 . C81 H812 110.5 no
C81 . C82 C83 101.9(4) yes
C81 . C82 H821 110.2 no
C83 . C82 H821 109.9 no
C81 . C82 H822 113.0 no
C83 . C82 H822 112.1 no
H821 . C82 H822 109.6 no
C82 . C83 C84 107.9(4) yes
C82 . C83 H831 111.3 no
C84 . C83 H831 108.9 no
C82 . C83 H832 108.5 no
C84 . C83 H832 109.6 no
H831 . C83 H832 110.6 no
C83 . C84 O7 101.9(4) yes
C83 . C84 H841 116.9 no
O7 . C84 H841 110.4 no
C83 . C84 H842 110.0 no
O7 . C84 H842 110.1 no
H841 . C84 H842 107.3 no
O8 . C85 C86 105.5(3) yes
O8 . C85 H851 109.0 no
C86 . C85 H851 111.1 no
O8 . C85 H852 110.8 no
C86 . C85 H852 110.7 no
H851 . C85 H852 109.7 no
C85 . C86 C87 102.7(3) yes
C85 . C86 H861 110.5 no
C87 . C86 H861 110.3 no
C85 . C86 H862 111.8 no
C87 . C86 H862 112.1 no
H861 . C86 H862 109.3 no
C86 . C87 C88 103.4(3) yes
C86 . C87 H871 109.9 no
C88 . C87 H871 109.6 no
C86 . C87 H872 111.9 no
C88 . C87 H872 111.2 no
H871 . C87 H872 110.7 no
C87 . C88 O8 106.4(3) yes
C87 . C88 H881 110.9 no
O8 . C88 H881 107.9 no
C87 . C88 H882 111.3 no
O8 . C88 H882 109.4 no
H881 . C88 H882 110.9 no
C78 . C791 H7911 110.1 no
C78 . C791 H7912 108.5 no
H7911 . C791 H7912 109.5 no
C78 . C791 H7913 109.8 no
H7911 . C791 H7913 109.5 no
H7912 . C791 H7913 109.5 no
C78 . C801 H8011 110.4 no
C78 . C801 H8012 110.3 no
H8011 . C801 H8012 109.5 no
C78 . C801 H8013 107.7 no
H8011 . C801 H8013 109.5 no
H8012 . C801 H8013 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 O2 2_676 2.4617(19) yes
Yb1 N1 . 2.422(2) yes
Yb1 N2 . 2.434(2) yes
Yb1 O1 . 2.437(2) yes
Yb1 O3 . 2.469(2) yes
Yb1 O4 . 2.4671(19) yes
Yb2 O6 2_765 2.382(2) yes
Yb2 N3 . 2.398(2) yes
Yb2 N4 . 2.428(2) yes
Yb2 O5 . 2.460(2) yes
Yb2 O7 . 2.448(2) yes
Yb2 O8 . 2.436(2) yes
Fe1 C1 . 1.709(3) yes
Fe1 C2 . 1.707(3) yes
Fe1 C3 . 2.099(3) yes
Fe1 C4 . 2.136(3) yes
Fe1 C5 . 2.136(3) yes
Fe1 C6 . 2.105(3) yes
Fe1 C7 . 2.103(3) yes
Fe2 C45 . 1.693(3) yes
Fe2 C46 . 1.697(3) yes
Fe2 C47 . 2.120(3) yes
Fe2 C48 . 2.087(3) yes
Fe2 C49 . 2.096(3) yes
Fe2 C50 . 2.097(3) yes
Fe2 C51 . 2.118(3) yes
N1 C8 . 1.335(3) yes
N1 C13 . 1.440(3) yes
N2 C10 . 1.322(3) yes
N2 C25 . 1.427(3) yes
N3 C52 . 1.321(4) yes
N3 C57 . 1.437(3) yes
N4 C54 . 1.324(4) yes
N4 C69 . 1.439(3) yes
O1 C1 . 1.191(3) yes
O2 C2 . 1.190(3) yes
O3 C37 . 1.441(4) yes
O3 C40 . 1.448(4) yes
O4 C41 . 1.461(3) yes
O4 C44 . 1.447(3) yes
O5 C45 . 1.191(3) yes
O6 C46 . 1.195(4) yes
O7 C81 . 1.466(5) yes
O7 C84 . 1.427(5) yes
O8 C85 . 1.465(4) yes
O8 C88 . 1.441(4) yes
C3 C4 . 1.423(4) yes
C3 C7 . 1.402(5) yes
C3 H31 . 0.967 no
C4 C5 . 1.397(4) yes
C4 H41 . 0.980 no
C5 C6 . 1.422(5) yes
C5 H51 . 0.979 no
C6 C7 . 1.416(5) yes
C6 H61 . 0.970 no
C7 H71 . 0.963 no
C8 C9 . 1.403(4) yes
C8 C11 . 1.518(4) yes
C9 C10 . 1.421(4) yes
C9 H91 . 0.942 no
C10 C12 . 1.520(4) yes
C11 H111 . 0.951 no
C11 H112 . 0.970 no
C11 H113 . 0.965 no
C12 H121 . 0.964 no
C12 H122 . 0.971 no
C12 H123 . 0.958 no
C13 C14 . 1.404(4) yes
C13 C18 . 1.412(4) yes
C14 C15 . 1.397(4) yes
C14 C19 . 1.513(4) yes
C15 C16 . 1.371(5) yes
C15 H151 . 0.925 no
C16 C17 . 1.382(5) yes
C16 H161 . 0.927 no
C17 C18 . 1.397(4) yes
C17 H171 . 0.934 no
C18 C22 . 1.515(4) yes
C19 C20 . 1.528(4) yes
C19 C21 . 1.521(5) yes
C19 H191 . 0.976 no
C20 H201 . 0.959 no
C20 H202 . 0.967 no
C20 H203 . 0.972 no
C21 H211 . 0.967 no
C21 H212 . 0.955 no
C21 H213 . 0.951 no
C22 C23 . 1.534(4) yes
C22 C24 . 1.522(4) yes
C22 H221 . 0.978 no
C23 H231 . 0.953 no
C23 H232 . 0.956 no
C23 H233 . 0.961 no
C24 H241 . 0.962 no
C24 H242 . 0.979 no
C24 H243 . 0.966 no
C25 C26 . 1.416(4) yes
C25 C30 . 1.407(4) yes
C26 C27 . 1.399(4) yes
C26 C31 . 1.511(4) yes
C27 C28 . 1.372(5) yes
C27 H271 . 0.948 no
C28 C29 . 1.391(5) yes
C28 H281 . 0.938 no
C29 C30 . 1.407(4) yes
C29 H291 . 0.919 no
C30 C34 . 1.513(4) yes
C31 C32 . 1.517(4) yes
C31 C33 . 1.534(4) yes
C31 H311 . 0.976 no
C32 H321 . 0.971 no
C32 H322 . 0.967 no
C32 H323 . 0.955 no
C33 H331 . 0.969 no
C33 H332 . 0.962 no
C33 H333 . 0.961 no
C34 C35 . 1.518(5) yes
C34 C36 . 1.522(5) yes
C34 H341 . 0.981 no
C35 H351 . 0.965 no
C35 H352 . 0.942 no
C35 H353 . 0.952 no
C36 H361 . 0.964 no
C36 H362 . 0.947 no
C36 H363 . 0.961 no
C37 C38 . 1.519(5) yes
C37 H371 . 0.977 no
C37 H372 . 0.982 no
C38 C39 . 1.494(6) yes
C38 H381 . 0.966 no
C38 H382 . 0.969 no
C39 C40 . 1.505(5) yes
C39 H391 . 0.981 no
C39 H392 . 0.970 no
C40 H401 . 0.975 no
C40 H402 . 0.975 no
C41 C42 . 1.510(4) yes
C41 H411 . 0.961 no
C41 H412 . 0.968 no
C42 C43 . 1.512(5) yes
C42 H421 . 0.971 no
C42 H422 . 0.974 no
C43 C44 . 1.507(4) yes
C43 H431 . 1.000 no
C43 H432 . 0.966 no
C44 H441 . 0.965 no
C44 H442 . 0.987 no
C47 C48 . 1.407(5) yes
C47 C51 . 1.402(5) yes
C47 H471 . 0.975 no
C48 C49 . 1.402(5) yes
C48 H481 . 0.972 no
C49 C50 . 1.413(6) yes
C49 H491 . 0.978 no
C50 C51 . 1.418(6) yes
C50 H501 . 0.989 no
C51 H511 . 0.970 no
C52 C53 . 1.403(4) yes
C52 C55 . 1.521(4) yes
C53 C54 . 1.412(4) yes
C53 H531 . 0.920 no
C54 C56 . 1.522(4) yes
C55 H551 . 0.962 no
C55 H552 . 0.954 no
C55 H553 . 0.954 no
C56 H561 . 0.950 no
C56 H562 . 0.951 no
C56 H563 . 0.953 no
C57 C58 . 1.415(4) yes
C57 C62 . 1.415(4) yes
C58 C59 . 1.401(4) yes
C58 C63 . 1.516(5) yes
C59 C60 . 1.361(5) yes
C59 H591 . 0.929 no
C60 C61 . 1.399(5) yes
C60 H601 . 0.932 no
C61 C62 . 1.396(4) yes
C61 H611 . 0.922 no
C62 C66 . 1.525(4) yes
C63 C64 . 1.505(5) yes
C63 C65 . 1.540(5) yes
C63 H631 . 0.982 no
C64 H641 . 0.963 no
C64 H642 . 0.969 no
C64 H643 . 0.952 no
C65 H651 . 0.969 no
C65 H652 . 0.971 no
C65 H653 . 0.974 no
C66 C67 . 1.516(6) yes
C66 C68 . 1.518(6) yes
C66 H661 . 0.980 no
C67 H671 . 0.962 no
C67 H672 . 0.971 no
C67 H673 . 0.964 no
C68 H681 . 0.970 no
C68 H682 . 0.962 no
C68 H683 . 0.960 no
C69 C70 . 1.419(4) yes
C69 C74 . 1.403(4) yes
C70 C71 . 1.381(4) yes
C70 C75 . 1.519(4) yes
C71 C72 . 1.385(5) yes
C71 H711 . 0.925 no
C72 C73 . 1.380(4) yes
C72 H721 . 0.936 no
C73 C74 . 1.400(4) yes
C73 H731 . 0.929 no
C74 C78 . 1.521(4) yes
C75 C76 . 1.523(5) yes
C75 C77 . 1.525(5) yes
C75 H751 . 0.985 no
C76 H761 . 0.983 no
C76 H762 . 0.970 no
C76 H763 . 0.958 no
C77 H771 . 0.955 no
C77 H772 . 0.966 no
C77 H773 . 0.959 no
C78 C79 . 1.545(4) yes
C78 C80 . 1.521(7) yes
C78 C791 . 1.512(6) yes
C78 C801 . 1.506(7) yes
C78 H781 . 0.956 no
C79 H791 . 0.950 no
C79 H792 . 0.950 no
C79 H793 . 0.950 no
C80 H801 . 0.950 no
C80 H802 . 0.950 no
C80 H803 . 0.950 no
C81 C82 . 1.507(5) yes
C81 H811 . 0.963 no
C81 H812 . 0.976 no
C82 C83 . 1.461(7) yes
C82 H821 . 0.992 no
C82 H822 . 0.992 no
C83 C84 . 1.558(7) yes
C83 H831 . 0.964 no
C83 H832 . 0.963 no
C84 H841 . 0.971 no
C84 H842 . 0.976 no
C85 C86 . 1.498(5) yes
C85 H851 . 0.974 no
C85 H852 . 0.981 no
C86 C87 . 1.509(6) yes
C86 H861 . 0.976 no
C86 H862 . 0.968 no
C87 C88 . 1.491(5) yes
C87 H871 . 0.974 no
C87 H872 . 0.980 no
C88 H881 . 0.990 no
C88 H882 . 0.970 no
C791 H7911 . 0.950 no
C791 H7912 . 0.950 no
C791 H7913 . 0.950 no
C801 H8011 . 0.950 no
C801 H8012 . 0.950 no
C801 H8013 . 0.950 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 28 1 ' '
2 0.148 0.928 0.820 10 0 ' '
3 0.500 0.000 1.000 167 36 ' '
4 0.371 0.558 0.111 14 1 ' '
5 0.628 0.442 0.889 14 1 ' '
6 0.852 0.072 0.180 10 0 ' '
