#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:24 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179925 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022004.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_7022004
loop_
_publ_author_name
'Ku, Ka Wai'
'Au, Chi Wai'
'Chan, Hoi-Shan'
'Lee, Hung Kay'
_publ_section_title
;
 Divalent europium and ytterbium complexes supported by a bulky 2-pyridyl
 amido ligand: synthesis, structure and reactivity studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2841
_journal_page_last               2852
_journal_paper_doi               10.1039/c2dt30333g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C45.75 H64 N4 O2 Yb'
_chemical_formula_weight         875.05
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.854(3)
_cell_angle_beta                 90.430(3)
_cell_angle_gamma                110.628(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4629(17)
_cell_length_b                   12.0079(19)
_cell_length_c                   20.892(3)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2452.6(7)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.5106
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8588
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                7243
_reflns_number_total             8588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30333g.txt
_cod_data_source_block           KKW360
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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               7022004
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_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 0.53421(2) 0.800466(18) 0.711147(10) 0.04236(11) Uani 1 1 d . A .
N1 N 0.3166(4) 0.7575(4) 0.7634(2) 0.0407(10) Uani 1 1 d . A .
N2 N 0.3414(4) 0.8483(4) 0.6689(2) 0.0442(10) Uani 1 1 d . A .
N3 N 0.6934(4) 0.9985(4) 0.7424(2) 0.0462(10) Uani 1 1 d . A .
N4 N 0.7275(5) 0.9212(4) 0.6454(2) 0.0466(10) Uani 1 1 d . A .
O1 O 0.4648(5) 0.6197(4) 0.6365(2) 0.0738(13) Uani 1 1 d D . .
O2 O 0.6297(4) 0.6828(4) 0.7732(2) 0.0729(13) Uani 1 1 d D . .
C1 C 0.2404(5) 0.7110(5) 0.8185(3) 0.0438(12) Uani 1 1 d . . .
C2 C 0.2550(6) 0.7836(5) 0.8749(2) 0.0499(13) Uani 1 1 d . . .
C3 C 0.1789(7) 0.7348(6) 0.9272(3) 0.0706(18) Uani 1 1 d . . .
H3A H 0.1856 0.7827 0.9643 0.085 Uiso 1 1 calc R . .
C4 C 0.0936(8) 0.6175(7) 0.9257(3) 0.078(2) Uani 1 1 d . . .
H4A H 0.0434 0.5864 0.9613 0.093 Uiso 1 1 calc R . .
C5 C 0.0834(7) 0.5462(6) 0.8703(3) 0.0695(19) Uani 1 1 d . . .
H5A H 0.0256 0.4669 0.8690 0.083 Uiso 1 1 calc R . .
C6 C 0.1571(6) 0.5903(5) 0.8173(3) 0.0530(14) Uani 1 1 d . . .
C7 C 0.1447(8) 0.5086(5) 0.7578(4) 0.074(2) Uani 1 1 d . . .
H7A H 0.2135 0.5523 0.7278 0.089 Uiso 1 1 calc R . .
C8 C 0.0071(11) 0.4732(9) 0.7245(5) 0.130(4) Uani 1 1 d . . .
H8A H 0.0042 0.4218 0.6874 0.195 Uiso 1 1 calc R . .
H8B H -0.0081 0.5432 0.7116 0.195 Uiso 1 1 calc R . .
H8C H -0.0627 0.4320 0.7533 0.195 Uiso 1 1 calc R . .
C9 C 0.1716(11) 0.3994(8) 0.7720(6) 0.130(4) Uani 1 1 d . . .
H9A H 0.2596 0.4209 0.7930 0.195 Uiso 1 1 calc R . .
H9B H 0.1703 0.3540 0.7327 0.195 Uiso 1 1 calc R . .
H9C H 0.1025 0.3525 0.7995 0.195 Uiso 1 1 calc R . .
C10 C 0.3584(7) 0.9094(5) 0.8791(3) 0.0629(16) Uani 1 1 d . . .
H10A H 0.3662 0.9395 0.8361 0.075 Uiso 1 1 calc R . .
C11 C 0.3150(10) 0.9944(7) 0.9239(5) 0.107(3) Uani 1 1 d . . .
H11A H 0.2276 0.9947 0.9097 0.160 Uiso 1 1 calc R . .
H11B H 0.3814 1.0735 0.9231 0.160 Uiso 1 1 calc R . .
H11C H 0.3088 0.9683 0.9668 0.160 Uiso 1 1 calc R . .
C12 C 0.4967(8) 0.9106(7) 0.8996(4) 0.093(2) Uani 1 1 d . . .
H12A H 0.5221 0.8561 0.8719 0.139 Uiso 1 1 calc R . .
H12B H 0.4938 0.8870 0.9429 0.139 Uiso 1 1 calc R . .
H12C H 0.5626 0.9895 0.8970 0.139 Uiso 1 1 calc R . .
C13 C 0.2617(5) 0.8103(4) 0.7213(2) 0.0406(11) Uani 1 1 d . . .
C14 C 0.1373(6) 0.8307(6) 0.7258(3) 0.0572(15) Uani 1 1 d . A .
H14A H 0.0819 0.8046 0.7607 0.069 Uiso 1 1 calc R . .
C15 C 0.0982(7) 0.8881(6) 0.6797(3) 0.0693(18) Uani 1 1 d . . .
H15A H 0.0156 0.9004 0.6828 0.083 Uiso 1 1 calc R A .
C16 C 0.1807(7) 0.9288(6) 0.6276(3) 0.0693(18) Uani 1 1 d . A .
H16A H 0.1551 0.9697 0.5961 0.083 Uiso 1 1 calc R . .
C17 C 0.2999(7) 0.9072(6) 0.6238(3) 0.0565(15) Uani 1 1 d . . .
C18 C 0.3949(9) 0.9437(8) 0.5691(4) 0.085(2) Uani 1 1 d . A .
H18A H 0.4722 0.9198 0.5759 0.128 Uiso 1 1 calc R . .
H18B H 0.4256 1.0287 0.5667 0.128 Uiso 1 1 calc R . .
H18C H 0.3479 0.9060 0.5298 0.128 Uiso 1 1 calc R . .
C19 C 0.7189(5) 1.0939(4) 0.7907(2) 0.0440(12) Uani 1 1 d . . .
C20 C 0.8144(6) 1.1084(5) 0.8402(3) 0.0527(14) Uani 1 1 d . . .
C21 C 0.8325(7) 1.1998(6) 0.8872(3) 0.0610(16) Uani 1 1 d . . .
H21A H 0.8967 1.2113 0.9202 0.073 Uiso 1 1 calc R . .
C22 C 0.7587(7) 1.2717(6) 0.8856(3) 0.0668(18) Uani 1 1 d . . .
H22A H 0.7727 1.3323 0.9173 0.080 Uiso 1 1 calc R . .
C23 C 0.6636(7) 1.2561(6) 0.8378(3) 0.0670(17) Uani 1 1 d . . .
H23A H 0.6128 1.3059 0.8378 0.080 Uiso 1 1 calc R . .
C24 C 0.6410(6) 1.1691(5) 0.7896(3) 0.0541(14) Uani 1 1 d . . .
C25 C 0.5380(8) 1.1561(6) 0.7362(4) 0.074(2) Uani 1 1 d . . .
H25A H 0.5113 1.0742 0.7178 0.088 Uiso 1 1 calc R . .
C26 C 0.6000(10) 1.2392(9) 0.6818(4) 0.112(3) Uani 1 1 d . . .
H26A H 0.6818 1.2276 0.6678 0.168 Uiso 1 1 calc R . .
H26B H 0.6213 1.3206 0.6971 0.168 Uiso 1 1 calc R . .
H26C H 0.5353 1.2212 0.6465 0.168 Uiso 1 1 calc R . .
C27 C 0.4110(8) 1.1736(8) 0.7576(5) 0.101(3) Uani 1 1 d . . .
H27A H 0.3508 1.1646 0.7213 0.152 Uiso 1 1 calc R . .
H27B H 0.4334 1.2521 0.7776 0.152 Uiso 1 1 calc R . .
H27C H 0.3667 1.1154 0.7878 0.152 Uiso 1 1 calc R . .
C28 C 0.8930(7) 1.0243(6) 0.8449(3) 0.0706(18) Uani 1 1 d . . .
H28A H 0.8477 0.9566 0.8145 0.085 Uiso 1 1 calc R . .
C29 C 1.0372(9) 1.0782(9) 0.8233(5) 0.108(3) Uani 1 1 d . . .
H29A H 1.0371 1.1088 0.7817 0.162 Uiso 1 1 calc R . .
H29B H 1.0786 1.0185 0.8211 0.162 Uiso 1 1 calc R . .
H29C H 1.0881 1.1420 0.8533 0.162 Uiso 1 1 calc R . .
C30 C 0.8890(10) 0.9735(10) 0.9088(5) 0.124(4) Uani 1 1 d . . .
H30A H 0.9419 0.9224 0.9081 0.186 Uiso 1 1 calc R . .
H30B H 0.7961 0.9283 0.9184 0.186 Uiso 1 1 calc R . .
H30C H 0.9263 1.0370 0.9409 0.186 Uiso 1 1 calc R . .
C31 C 0.7650(5) 1.0171(5) 0.6891(2) 0.0427(12) Uani 1 1 d . . .
C32 C 0.8714(6) 1.1243(5) 0.6746(3) 0.0590(15) Uani 1 1 d . A .
H32A H 0.8996 1.1891 0.7043 0.071 Uiso 1 1 calc R . .
C33 C 0.9315(7) 1.1310(6) 0.6167(3) 0.0717(18) Uani 1 1 d . . .
H33A H 1.0014 1.2007 0.6069 0.086 Uiso 1 1 calc R A .
C34 C 0.8893(7) 1.0345(6) 0.5717(3) 0.0668(17) Uani 1 1 d . A .
H34A H 0.9282 1.0396 0.5315 0.080 Uiso 1 1 calc R . .
C35 C 0.7896(6) 0.9326(6) 0.5882(3) 0.0560(15) Uani 1 1 d . . .
C36 C 0.7407(9) 0.8228(7) 0.5432(3) 0.088(2) Uani 1 1 d . A .
H36A H 0.6727 0.7596 0.5637 0.131 Uiso 1 1 calc R . .
H36B H 0.8164 0.7985 0.5323 0.131 Uiso 1 1 calc R . .
H36C H 0.7019 0.8403 0.5049 0.131 Uiso 1 1 calc R . .
C37 C 0.366(3) 0.598(3) 0.5848(14) 0.080(11) Uani 0.50 1 d PD A 1
H37A H 0.4101 0.6178 0.5442 0.096 Uiso 0.50 1 calc PR A 1
H37B H 0.3072 0.6446 0.5921 0.096 Uiso 0.50 1 calc PR A 1
C38 C 0.284(3) 0.464(3) 0.5862(12) 0.084(7) Uani 0.50 1 d PD A 1
H38A H 0.2259 0.4323 0.5484 0.100 Uiso 0.50 1 calc PR A 1
H38B H 0.2327 0.4427 0.6249 0.100 Uiso 0.50 1 calc PR A 1
C39 C 0.415(3) 0.433(2) 0.5858(10) 0.138(16) Uani 0.50 1 d PD A 1
H39A H 0.4629 0.4532 0.5461 0.166 Uiso 0.50 1 calc PR A 1
H39B H 0.3948 0.3493 0.5925 0.166 Uiso 0.50 1 calc PR A 1
C40 C 0.496(3) 0.5129(14) 0.6431(13) 0.082(7) Uani 0.50 1 d PD A 1
H40A H 0.4648 0.4776 0.6835 0.098 Uiso 0.50 1 calc PR A 1
H40B H 0.5931 0.5286 0.6399 0.098 Uiso 0.50 1 calc PR A 1
C37' C 0.343(3) 0.589(3) 0.5968(15) 0.073(9) Uani 0.50 1 d PD A 2
H37C H 0.3525 0.6489 0.5658 0.088 Uiso 0.50 1 calc PR A 2
H37D H 0.2643 0.5824 0.6226 0.088 Uiso 0.50 1 calc PR A 2
C38' C 0.328(4) 0.468(3) 0.5629(11) 0.120(12) Uani 0.50 1 d PD A 2
H38C H 0.3734 0.4795 0.5222 0.144 Uiso 0.50 1 calc PR A 2
H38D H 0.2323 0.4201 0.5553 0.144 Uiso 0.50 1 calc PR A 2
C39' C 0.396(3) 0.410(2) 0.6096(10) 0.089(7) Uani 0.50 1 d PD A 2
H39C H 0.4220 0.3472 0.5890 0.106 Uiso 0.50 1 calc PR A 2
H39D H 0.3418 0.3815 0.6468 0.106 Uiso 0.50 1 calc PR A 2
C40' C 0.519(3) 0.5260(19) 0.625(2) 0.142(16) Uani 0.50 1 d PDU A 2
H40C H 0.5700 0.5182 0.6621 0.171 Uiso 0.50 1 calc PR A 2
H40D H 0.5798 0.5435 0.5887 0.171 Uiso 0.50 1 calc PR A 2
C41 C 0.7704(7) 0.6929(8) 0.7659(4) 0.087(2) Uani 1 1 d D A .
H41A H 0.8244 0.7707 0.7515 0.104 Uiso 1 1 calc R B 1
H41B H 0.7772 0.6322 0.7351 0.104 Uiso 1 1 calc R B 1
C44 C 0.5733(9) 0.6161(10) 0.8273(4) 0.118(3) Uani 1 1 d D A .
H44A H 0.4976 0.5442 0.8140 0.141 Uiso 1 1 calc R C 1
H44B H 0.5404 0.6632 0.8575 0.141 Uiso 1 1 calc R C 1
C42 C 0.819(2) 0.676(2) 0.8323(7) 0.102(8) Uani 0.50 1 d PDU A 1
H42A H 0.8501 0.7494 0.8586 0.123 Uiso 0.50 1 calc PR A 1
H42B H 0.8922 0.6432 0.8298 0.123 Uiso 0.50 1 calc PR A 1
C43 C 0.6874(15) 0.5849(18) 0.8579(11) 0.100(7) Uani 0.50 1 d PDU A 1
H43A H 0.6796 0.5039 0.8452 0.120 Uiso 0.50 1 calc PR A 1
H43B H 0.6859 0.5932 0.9043 0.120 Uiso 0.50 1 calc PR A 1
C42' C 0.782(3) 0.609(2) 0.8168(8) 0.112(8) Uani 0.50 1 d PD A 2
H42C H 0.8760 0.6264 0.8303 0.134 Uiso 0.50 1 calc PR A 2
H42D H 0.7416 0.5263 0.8016 0.134 Uiso 0.50 1 calc PR A 2
C43' C 0.6989(16) 0.640(2) 0.8711(8) 0.104(7) Uani 0.50 1 d PDU A 2
H43C H 0.6825 0.5858 0.9057 0.125 Uiso 0.50 1 calc PR A 2
H43D H 0.7380 0.7218 0.8878 0.125 Uiso 0.50 1 calc PR A 2
C51 C 0.4871(17) 1.3724(14) 0.9883(8) 0.100(5) Uani 0.50 1 d PDU . .
H51 H 0.4792 1.2931 0.9817 0.120 Uiso 0.50 1 calc PR . .
C52 C 0.5892(14) 1.4601(12) 1.0189(6) 0.065(3) Uani 0.50 1 d PDU . .
H52 H 0.6609 1.4389 1.0339 0.078 Uiso 0.50 1 calc PR . .
C53 C 0.6029(19) 1.5765(13) 1.0311(8) 0.116(6) Uani 0.50 1 d PDU . .
C54 C 0.745(3) 1.646(5) 1.057(3) 0.20(3) Uani 0.25 1 d PDU . .
H54A H 0.7558 1.7289 1.0638 0.302 Uiso 0.25 1 calc PR . .
H54B H 0.8111 1.6390 1.0270 0.302 Uiso 0.25 1 calc PR . .
H54C H 0.7598 1.6159 1.0971 0.302 Uiso 0.25 1 calc PR . .
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'
Yb Yb -0.3850 5.5486 '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'
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
O2 Yb1 N3 99.68(16) . .
O2 Yb1 N1 99.39(15) . .
N3 Yb1 N1 112.00(15) . .
O2 Yb1 N2 152.38(16) . .
N3 Yb1 N2 100.74(15) . .
N1 Yb1 N2 55.52(14) . .
O2 Yb1 O1 82.61(16) . .
N3 Yb1 O1 149.85(17) . .
N1 Yb1 O1 97.07(16) . .
N2 Yb1 O1 88.90(14) . .
O2 Yb1 N4 104.49(15) . .
N3 Yb1 N4 54.84(14) . .
N1 Yb1 N4 154.30(15) . .
N2 Yb1 N4 102.43(15) . .
O1 Yb1 N4 95.30(16) . .
O2 Yb1 C13 126.46(15) . .
N3 Yb1 C13 106.73(15) . .
N1 Yb1 C13 27.42(14) . .
N2 Yb1 C13 28.22(14) . .
O1 Yb1 C13 95.28(15) . .
N4 Yb1 C13 128.86(14) . .
O2 Yb1 C31 104.75(15) . .
N3 Yb1 C31 26.87(14) . .
N1 Yb1 C31 134.80(14) . .
N2 Yb1 C31 101.88(14) . .
O1 Yb1 C31 123.30(16) . .
N4 Yb1 C31 28.01(14) . .
C13 Yb1 C31 119.73(14) . .
C13 N1 C1 118.1(4) . .
C13 N1 Yb1 96.3(3) . .
C1 N1 Yb1 145.4(3) . .
C17 N2 C13 119.3(5) . .
C17 N2 Yb1 145.2(4) . .
C13 N2 Yb1 94.4(3) . .
C31 N3 C19 119.5(4) . .
C31 N3 Yb1 97.6(3) . .
C19 N3 Yb1 142.3(3) . .
C35 N4 C31 118.9(5) . .
C35 N4 Yb1 147.2(4) . .
C31 N4 Yb1 93.2(3) . .
C40' O1 C37' 106(2) . .
C40' O1 C37 103(2) . .
C37' O1 C37 14(3) . .
C40' O1 C40 18(3) . .
C37' O1 C40 107.9(16) . .
C37 O1 C40 108.5(16) . .
C40' O1 Yb1 133.1(15) . .
C37' O1 Yb1 120.3(13) . .
C37 O1 Yb1 123.5(14) . .
C40 O1 Yb1 127.2(8) . .
C44 O2 C41 110.5(5) . .
C44 O2 Yb1 128.1(5) . .
C41 O2 Yb1 120.3(4) . .
C6 C1 C2 120.0(5) . .
C6 C1 N1 119.5(5) . .
C2 C1 N1 120.4(5) . .
C3 C2 C1 118.4(6) . .
C3 C2 C10 121.4(5) . .
C1 C2 C10 120.1(5) . .
C4 C3 C2 121.9(6) . .
C3 C4 C5 119.0(6) . .
C6 C5 C4 121.3(6) . .
C5 C6 C1 119.3(6) . .
C5 C6 C7 119.6(6) . .
C1 C6 C7 121.0(5) . .
C9 C7 C8 108.7(7) . .
C9 C7 C6 112.4(7) . .
C8 C7 C6 112.6(7) . .
C12 C10 C2 111.0(6) . .
C12 C10 C11 110.1(6) . .
C2 C10 C11 112.8(6) . .
N1 C13 N2 113.4(4) . .
N1 C13 C14 127.7(5) . .
N2 C13 C14 118.9(5) . .
N1 C13 Yb1 56.3(3) . .
N2 C13 Yb1 57.4(2) . .
C14 C13 Yb1 172.8(4) . .
C15 C14 C13 120.2(6) . .
C14 C15 C16 120.6(6) . .
C17 C16 C15 118.2(5) . .
N2 C17 C16 122.7(6) . .
N2 C17 C18 114.3(6) . .
C16 C17 C18 123.0(6) . .
C20 C19 C24 120.0(5) . .
C20 C19 N3 120.4(5) . .
C24 C19 N3 119.5(5) . .
C19 C20 C21 118.4(6) . .
C19 C20 C28 121.2(5) . .
C21 C20 C28 120.3(6) . .
C22 C21 C20 121.2(6) . .
C21 C22 C23 120.3(6) . .
C22 C23 C24 121.8(6) . .
C23 C24 C19 118.2(6) . .
C23 C24 C25 120.7(6) . .
C19 C24 C25 121.1(5) . .
C27 C25 C24 114.1(6) . .
C27 C25 C26 109.5(6) . .
C24 C25 C26 112.0(7) . .
C30 C28 C29 110.9(7) . .
C30 C28 C20 114.5(7) . .
C29 C28 C20 112.4(6) . .
N3 C31 N4 114.2(4) . .
N3 C31 C32 126.2(5) . .
N4 C31 C32 119.6(5) . .
N3 C31 Yb1 55.5(3) . .
N4 C31 Yb1 58.8(3) . .
C32 C31 Yb1 175.6(4) . .
C33 C32 C31 119.2(6) . .
C32 C33 C34 120.8(6) . .
C35 C34 C33 118.1(6) . .
N4 C35 C34 123.4(6) . .
N4 C35 C36 115.0(6) . .
C34 C35 C36 121.6(6) . .
O1 C37 C38 103(2) . .
C37 C38 C39 92(2) . .
C38 C39 C40 101.0(19) . .
O1 C40 C39 101.6(15) . .
O1 C37' C38' 105(2) . .
C37' C38' C39' 104(2) . .
C38' C39' C40' 94(2) . .
O1 C40' C39' 106.9(18) . .
O2 C41 C42 105.3(10) . .
O2 C41 C42' 100.0(10) . .
C42 C41 C42' 30.5(11) . .
O2 C44 C43 106.5(10) . .
O2 C44 C43' 102.6(10) . .
C43 C44 C43' 25.4(10) . .
C41 C42 C43 101.0(13) . .
C44 C43 C42 104.3(13) . .
C41 C42' C43' 101.2(12) . .
C44 C43' C42' 92.9(13) . .
C52 C51 C53 105.6(16) . 2_687
C51 C52 C53 129.0(12) . .
C51 C53 C52 125.4(16) 2_687 .
C51 C53 C54 124(3) 2_687 .
C52 C53 C54 110(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.414(4) .
Yb1 N3 2.427(4) .
Yb1 N1 2.431(4) .
Yb1 N2 2.453(4) .
Yb1 O1 2.491(4) .
Yb1 N4 2.501(4) .
Yb1 C13 2.904(5) .
Yb1 C31 2.919(5) .
N1 C13 1.345(6) .
N1 C1 1.427(7) .
N2 C17 1.362(7) .
N2 C13 1.377(7) .
N3 C31 1.331(7) .
N3 C19 1.437(7) .
N4 C35 1.354(7) .
N4 C31 1.373(7) .
O1 C40' 1.440(10) .
O1 C37' 1.440(10) .
O1 C37 1.440(10) .
O1 C40 1.442(9) .
O2 C44 1.427(7) .
O2 C41 1.444(7) .
C1 C6 1.403(8) .
C1 C2 1.405(8) .
C2 C3 1.384(8) .
C2 C10 1.515(8) .
C3 C4 1.375(10) .
C4 C5 1.385(10) .
C5 C6 1.373(9) .
C6 C7 1.520(9) .
C7 C9 1.478(11) .
C7 C8 1.504(11) .
C10 C12 1.501(10) .
C10 C11 1.537(10) .
C13 C14 1.410(8) .
C14 C15 1.353(8) .
C15 C16 1.393(9) .
C16 C17 1.362(9) .
C17 C18 1.498(9) .
C19 C20 1.394(8) .
C19 C24 1.414(8) .
C20 C21 1.395(8) .
C20 C28 1.516(9) .
C21 C22 1.347(9) .
C22 C23 1.363(9) .
C23 C24 1.370(9) .
C24 C25 1.509(9) .
C25 C27 1.486(11) .
C25 C26 1.542(11) .
C28 C30 1.489(11) .
C28 C29 1.500(11) .
C31 C32 1.423(8) .
C32 C33 1.360(9) .
C33 C34 1.395(9) .
C34 C35 1.361(9) .
C35 C36 1.510(9) .
C37 C38 1.535(10) .
C38 C39 1.536(10) .
C39 C40 1.540(10) .
C37' C38' 1.536(10) .
C38' C39' 1.538(10) .
C39' C40' 1.543(10) .
C41 C42 1.523(10) .
C41 C42' 1.531(9) .
C44 C43 1.516(10) .
C44 C43' 1.529(10) .
C42 C43 1.545(10) .
C42' C43' 1.538(10) .
C51 C52 1.338(9) .
C51 C53 1.362(10) 2_687
C52 C53 1.364(9) .
C53 C51 1.362(10) 2_687
C53 C54 1.512(11) .
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
1 0.000 0.500 0.500 205.0 37.8
