#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/20/2232094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232094
loop_
_publ_author_name
'Shen, Jin-Bei'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;
 Bis(μ₂-2-phenoxypropionato-κ²O:O')bis[(1,10-phenanthroline-κ²N,N')bis(2-phenoxypropionato-κ²O,O')ytterbium(III)]
;
_journal_coeditor_code           WM2528
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1361
_journal_paper_doi               10.1107/S1600536811036105
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Yb2 (C9 H9 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C78 H70 N4 O18 Yb2'
_chemical_formula_sum            'C78 H70 N4 O18 Yb2'
_chemical_formula_weight         1697.46
_chemical_name_systematic
Bis(μ₂-2-phenoxypropionato-κ²O:O')bis[(1,10-phenanthroline-κ²N,N')bis(2-phenoxypropionato-κ²O,O')ytterbium(III)]
_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                99.111(2)
_cell_angle_beta                 91.089(2)
_cell_angle_gamma                114.320(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3577(4)
_cell_length_b                   12.2091(5)
_cell_length_c                   14.1438(6)
_cell_measurement_reflns_used    8204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.46
_cell_volume                     1756.94(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22731
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5246
_reflns_number_total             6187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2528.cif
_cod_data_source_block           I
_cod_database_code               2232094
_cod_database_fobs_code          2232094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Yb Yb1 0.321843(14) 0.387600(14) 0.104334(12) 0.03526(7) Uani d . 1 1
O O1 0.2116(3) 0.4766(3) 0.2049(2) 0.0605(9) Uani d . 1 1
O O2 0.3679(3) 0.4528(3) 0.2756(2) 0.0598(8) Uani d . 1 1
O O3 0.1030(3) 0.4796(3) 0.3790(2) 0.0604(8) Uani d . 1 1
O O4 0.3356(2) 0.2126(2) 0.1446(2) 0.0497(7) Uani d . 1 1
O O5 0.5181(2) 0.3719(2) 0.14106(19) 0.0427(6) Uani d . 1 1
O O7 0.4588(2) 0.5738(2) 0.08986(19) 0.0445(7) Uani d . 1 1
O O9 0.7307(3) 0.8066(2) 0.2317(2) 0.0530(7) Uani d . 1 1
O O6 0.4646(3) 0.1021(2) 0.2351(2) 0.0520(7) Uani d . 1 1
N N1 0.0969(3) 0.2250(3) 0.0782(2) 0.0397(8) Uani d . 1 1
N N2 0.1801(3) 0.4252(3) -0.0073(2) 0.0385(8) Uani d . 1 1
C C1 0.2746(4) 0.4822(3) 0.2793(3) 0.0424(10) Uani d . 1 1
C C17 0.3960(6) 0.2501(6) 0.4604(4) 0.0785(16) Uani d . 1 1
H H17A 0.4034 0.3258 0.4920 0.094 Uiso calc R 1 1
C C28 0.0536(4) 0.1309(4) 0.1234(3) 0.0484(10) Uani d . 1 1
H H28A 0.1087 0.1272 0.1710 0.058 Uiso calc R 1 1
C C8 0.0119(6) 0.1528(5) 0.3729(4) 0.0816(16) Uani d . 1 1
H H8A 0.0491 0.0990 0.3795 0.098 Uiso calc R 1 1
C C7 -0.1206(6) 0.1093(5) 0.3570(4) 0.0780(16) Uani d . 1 1
H H7A -0.1729 0.0263 0.3521 0.094 Uiso calc R 1 1
C C19 0.5677(3) 0.6629(3) 0.1040(3) 0.0334(8) Uani d . 1 1
C C16 0.3422(6) 0.1508(7) 0.5030(4) 0.102(2) Uani d . 1 1
H H16A 0.3139 0.1592 0.5639 0.123 Uiso calc R 1 1
C C4 0.0358(4) 0.3546(4) 0.3711(3) 0.0541(11) Uani d . 1 1
C C20 0.5966(4) 0.7492(3) 0.2009(3) 0.0434(10) Uani d . 1 1
H H20A 0.5496 0.7027 0.2492 0.052 Uiso calc R 1 1
C C6 -0.1743(6) 0.1883(6) 0.3485(4) 0.0882(17) Uani d . 1 1
H H6A -0.2640 0.1595 0.3382 0.106 Uiso calc R 1 1
C C9 0.0911(5) 0.2769(5) 0.3792(4) 0.0661(13) Uani d . 1 1
H H9A 0.1808 0.3059 0.3888 0.079 Uiso calc R 1 1
C C12 0.5823(5) 0.1475(4) 0.1017(3) 0.0613(12) Uani d . 1 1
H H12A 0.6322 0.1066 0.1216 0.092 Uiso calc R 1 1
H H12B 0.6354 0.2117 0.0694 0.092 Uiso calc R 1 1
H H12C 0.5089 0.0900 0.0586 0.092 Uiso calc R 1 1
C C13 0.4271(4) 0.1270(4) 0.3251(3) 0.0519(11) Uani d . 1 1
C C18 0.4401(5) 0.2394(5) 0.3698(3) 0.0639(13) Uani d . 1 1
H H18A 0.4774 0.3072 0.3403 0.077 Uiso calc R 1 1
C C5 -0.0967(5) 0.3113(5) 0.3551(4) 0.0743(15) Uani d . 1 1
H H5A -0.1341 0.3650 0.3488 0.089 Uiso calc R 1 1
C C10 0.4573(4) 0.2661(3) 0.1569(3) 0.0394(9) Uani d . 1 1
C C32 -0.1525(4) 0.2498(5) -0.1287(4) 0.0656(14) Uani d . 1 1
H H32A -0.2082 0.2559 -0.1746 0.079 Uiso calc R 1 1
C C14 0.3728(6) 0.0264(5) 0.3684(4) 0.0841(17) Uani d . 1 1
H H14A 0.3656 -0.0495 0.3375 0.101 Uiso calc R 1 1
C C25 0.9109(6) 0.6397(6) 0.3733(4) 0.0799(17) Uani d . 1 1
H H25A 0.9531 0.6052 0.4077 0.096 Uiso calc R 1 1
C C24 0.7826(6) 0.5756(5) 0.3430(4) 0.0777(16) Uani d . 1 1
H H24A 0.7376 0.4977 0.3567 0.093 Uiso calc R 1 1
C C26 0.9779(5) 0.7534(6) 0.3538(4) 0.0844(18) Uani d . 1 1
H H26A 1.0659 0.7957 0.3740 0.101 Uiso calc R 1 1
C C2 0.2398(4) 0.5281(4) 0.3769(3) 0.0493(11) Uani d . 1 1
H H2A 0.2781 0.5040 0.4280 0.059 Uiso calc R 1 1
C C15 0.3293(7) 0.0391(7) 0.4574(5) 0.117(3) Uani d . 1 1
H H15A 0.2910 -0.0287 0.4867 0.141 Uiso calc R 1 1
C C39 0.0575(3) 0.3367(3) -0.0342(3) 0.0394(9) Uani d . 1 1
C C38 -0.0265(4) 0.3479(4) -0.1024(3) 0.0485(11) Uani d . 1 1
C C3 0.2877(5) 0.6651(4) 0.3944(4) 0.0704(14) Uani d . 1 1
H H3A 0.2655 0.6923 0.4561 0.106 Uiso calc R 1 1
H H3B 0.2479 0.6881 0.3452 0.106 Uiso calc R 1 1
H H3C 0.3803 0.7022 0.3931 0.106 Uiso calc R 1 1
C C34 0.1389(4) 0.5425(4) -0.1136(3) 0.0550(12) Uani d . 1 1
H H34A 0.1693 0.6142 -0.1386 0.066 Uiso calc R 1 1
C C11 0.5356(4) 0.2010(3) 0.1886(3) 0.0446(10) Uani d . 1 1
H H11A 0.6109 0.2602 0.2320 0.054 Uiso calc R 1 1
C C36 0.0142(3) 0.2313(3) 0.0110(3) 0.0394(9) Uani d . 1 1
C C30 -0.1523(4) 0.0386(4) 0.0319(3) 0.0557(12) Uani d . 1 1
H H30A -0.2338 -0.0258 0.0151 0.067 Uiso calc R 1 1
C C35 0.2173(4) 0.5238(4) -0.0471(3) 0.0469(10) Uani d . 1 1
H H35A 0.3009 0.5844 -0.0295 0.056 Uiso calc R 1 1
C C22 0.7855(4) 0.7426(4) 0.2753(3) 0.0496(11) Uani d . 1 1
C C31 -0.1925(4) 0.1492(5) -0.0890(3) 0.0639(14) Uani d . 1 1
H H31A -0.2737 0.0859 -0.1095 0.077 Uiso calc R 1 1
C C37 -0.1128(4) 0.1377(4) -0.0160(3) 0.0516(11) Uani d . 1 1
C C33 0.0169(4) 0.4542(4) -0.1415(3) 0.0542(12) Uani d . 1 1
H H33A -0.0370 0.4647 -0.1861 0.065 Uiso calc R 1 1
C C29 -0.0720(4) 0.0362(4) 0.1028(3) 0.0551(12) Uani d . 1 1
H H29A -0.0996 -0.0274 0.1374 0.066 Uiso calc R 1 1
C C23 0.7186(5) 0.6259(4) 0.2919(3) 0.0609(13) Uani d . 1 1
H H23A 0.6316 0.5814 0.2692 0.073 Uiso calc R 1 1
C C27 0.9167(4) 0.8060(5) 0.3046(4) 0.0684(14) Uani d . 1 1
H H27A 0.9628 0.8838 0.2910 0.082 Uiso calc R 1 1
C C21 0.5524(5) 0.8474(4) 0.1927(4) 0.0710(15) Uani d . 1 1
H H21A 0.5703 0.9013 0.2537 0.106 Uiso calc R 1 1
H H21B 0.4608 0.8110 0.1739 0.106 Uiso calc R 1 1
H H21C 0.5978 0.8930 0.1452 0.106 Uiso calc R 1 1
O O8 0.6489(3) 0.6912(2) 0.04486(19) 0.0453(7) Uani d . 1 1
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'
Yb Yb -0.3850 5.5486 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Yb1 O8 . 2_665 91.61(10)
O7 Yb1 O1 . . 87.97(11)
O8 Yb1 O1 2_665 . 149.93(10)
O7 Yb1 O4 . . 136.78(9)
O8 Yb1 O4 2_665 . 83.17(10)
O1 Yb1 O4 . . 116.77(11)
O7 Yb1 O5 . . 81.63(9)
O8 Yb1 O5 2_665 . 81.00(9)
O1 Yb1 O5 . . 128.51(9)
O4 Yb1 O5 . . 55.16(9)
O7 Yb1 O2 . . 87.71(10)
O8 Yb1 O2 2_665 . 155.75(10)
O1 Yb1 O2 . . 54.30(9)
O4 Yb1 O2 . . 80.83(10)
O5 Yb1 O2 . . 74.91(9)
O7 Yb1 N2 . . 82.59(10)
O8 Yb1 N2 2_665 . 74.23(10)
O1 Yb1 N2 . . 75.91(10)
O4 Yb1 N2 . . 135.43(9)
O5 Yb1 N2 . . 150.11(10)
O2 Yb1 N2 . . 129.56(10)
O7 Yb1 N1 . . 148.62(10)
O8 Yb1 N1 2_665 . 87.15(10)
O1 Yb1 N1 . . 77.99(11)
O4 Yb1 N1 . . 74.20(9)
O5 Yb1 N1 . . 128.89(9)
O2 Yb1 N1 . . 105.73(11)
N2 Yb1 N1 . . 66.89(10)
O7 Yb1 C10 . . 109.09(11)
O8 Yb1 C10 2_665 . 81.95(11)
O1 Yb1 C10 . . 126.41(11)
O4 Yb1 C10 . . 27.69(10)
O5 Yb1 C10 . . 27.50(10)
O2 Yb1 C10 . . 75.42(11)
N2 Yb1 C10 . . 153.85(11)
N1 Yb1 C10 . . 101.78(11)
O7 Yb1 C1 . . 88.88(11)
O8 Yb1 C1 2_665 . 176.88(10)
O1 Yb1 C1 . . 27.01(10)
O4 Yb1 C1 . . 98.56(11)
O5 Yb1 C1 . . 102.11(11)
O2 Yb1 C1 . . 27.35(10)
N2 Yb1 C1 . . 102.79(11)
N1 Yb1 C1 . . 90.83(11)
C10 Yb1 C1 . . 100.80(12)
C1 O1 Yb1 . . 93.9(2)
C1 O2 Yb1 . . 90.6(2)
C4 O3 C2 . . 117.9(3)
C10 O4 Yb1 . . 91.5(2)
C10 O5 Yb1 . . 91.3(2)
C19 O7 Yb1 . . 153.0(2)
C22 O9 C20 . . 118.8(3)
C13 O6 C11 . . 118.7(3)
C28 N1 C36 . . 117.9(3)
C28 N1 Yb1 . . 124.4(3)
C36 N1 Yb1 . . 117.7(2)
C35 N2 C39 . . 117.5(3)
C35 N2 Yb1 . . 124.0(2)
C39 N2 Yb1 . . 118.4(3)
O1 C1 O2 . . 121.0(4)
O1 C1 C2 . . 119.5(4)
O2 C1 C2 . . 119.5(4)
O1 C1 Yb1 . . 59.1(2)
O2 C1 Yb1 . . 62.1(2)
C2 C1 Yb1 . . 176.3(3)
C16 C17 C18 . . 120.4(6)
C16 C17 H17A . . 119.8
C18 C17 H17A . . 119.8
N1 C28 C29 . . 123.1(4)
N1 C28 H28A . . 118.5
C29 C28 H28A . . 118.5
C7 C8 C9 . . 120.6(6)
C7 C8 H8A . . 119.7
C9 C8 H8A . . 119.7
C6 C7 C8 . . 119.5(5)
C6 C7 H7A . . 120.3
C8 C7 H7A . . 120.3
O8 C19 O7 . . 126.0(3)
O8 C19 C20 . . 117.8(3)
O7 C19 C20 . . 116.0(3)
C17 C16 C15 . . 120.6(6)
C17 C16 H16A . . 119.7
C15 C16 H16A . . 119.7
C9 C4 C5 . . 120.3(5)
C9 C4 O3 . . 124.8(4)
C5 C4 O3 . . 114.9(4)
O9 C20 C21 . . 107.7(3)
O9 C20 C19 . . 112.1(3)
C21 C20 C19 . . 109.6(3)
O9 C20 H20A . . 109.1
C21 C20 H20A . . 109.1
C19 C20 H20A . . 109.1
C7 C6 C5 . . 120.3(5)
C7 C6 H6A . . 119.8
C5 C6 H6A . . 119.8
C4 C9 C8 . . 119.2(5)
C4 C9 H9A . . 120.4
C8 C9 H9A . . 120.4
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C18 C13 C14 . . 121.2(5)
C18 C13 O6 . . 124.9(4)
C14 C13 O6 . . 114.0(4)
C13 C18 C17 . . 118.3(5)
C13 C18 H18A . . 120.8
C17 C18 H18A . . 120.8
C4 C5 C6 . . 120.1(5)
C4 C5 H5A . . 120.0
C6 C5 H5A . . 120.0
O5 C10 O4 . . 121.9(4)
O5 C10 C11 . . 117.8(3)
O4 C10 C11 . . 120.3(3)
O5 C10 Yb1 . . 61.19(19)
O4 C10 Yb1 . . 60.76(19)
C11 C10 Yb1 . . 178.3(3)
C31 C32 C38 . . 121.7(4)
C31 C32 H32A . . 119.1
C38 C32 H32A . . 119.1
C15 C14 C13 . . 119.4(6)
C15 C14 H14A . . 120.3
C13 C14 H14A . . 120.3
C26 C25 C24 . . 120.6(5)
C26 C25 H25A . . 119.7
C24 C25 H25A . . 119.7
C25 C24 C23 . . 120.3(5)
C25 C24 H24A . . 119.9
C23 C24 H24A . . 119.9
C25 C26 C27 . . 120.4(5)
C25 C26 H26A . . 119.8
C27 C26 H26A . . 119.8
O3 C2 C3 . . 106.3(4)
O3 C2 C1 . . 110.4(3)
C3 C2 C1 . . 110.7(4)
O3 C2 H2A . . 109.8
C3 C2 H2A . . 109.8
C1 C2 H2A . . 109.8
C16 C15 C14 . . 120.1(7)
C16 C15 H15A . . 120.0
C14 C15 H15A . . 120.0
N2 C39 C38 . . 121.8(4)
N2 C39 C36 . . 118.1(3)
C38 C39 C36 . . 120.1(3)
C33 C38 C39 . . 118.4(4)
C33 C38 C32 . . 123.0(4)
C39 C38 C32 . . 118.6(4)
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C33 C34 C35 . . 119.0(4)
C33 C34 H34A . . 120.5
C35 C34 H34A . . 120.5
O6 C11 C12 . . 106.1(3)
O6 C11 C10 . . 114.2(3)
C12 C11 C10 . . 109.3(3)
O6 C11 H11A . . 109.0
C12 C11 H11A . . 109.0
C10 C11 H11A . . 109.0
N1 C36 C37 . . 122.4(4)
N1 C36 C39 . . 118.4(3)
C37 C36 C39 . . 119.2(4)
C29 C30 C37 . . 120.0(4)
C29 C30 H30A . . 120.0
C37 C30 H30A . . 120.0
N2 C35 C34 . . 123.9(4)
N2 C35 H35A . . 118.0
C34 C35 H35A . . 118.0
C23 C22 O9 . . 124.6(4)
C23 C22 C27 . . 120.3(4)
O9 C22 C27 . . 115.1(4)
C32 C31 C37 . . 121.2(4)
C32 C31 H31A . . 119.4
C37 C31 H31A . . 119.4
C30 C37 C36 . . 117.2(4)
C30 C37 C31 . . 123.6(4)
C36 C37 C31 . . 119.1(4)
C34 C33 C38 . . 119.3(4)
C34 C33 H33A . . 120.3
C38 C33 H33A . . 120.3
C30 C29 C28 . . 119.2(4)
C30 C29 H29A . . 120.4
C28 C29 H29A . . 120.4
C22 C23 C24 . . 119.0(5)
C22 C23 H23A . . 120.5
C24 C23 H23A . . 120.5
C26 C27 C22 . . 119.4(5)
C26 C27 H27A . . 120.3
C22 C27 H27A . . 120.3
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
C19 O8 Yb1 . 2_665 138.2(2)
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 O7 . 2.209(2) y
Yb1 O8 2_665 2.266(3) y
Yb1 O1 . 2.340(3) y
Yb1 O4 . 2.360(3) y
Yb1 O5 . 2.369(2) y
Yb1 O2 . 2.403(3) y
Yb1 N2 . 2.457(3) y
Yb1 N1 . 2.482(3) y
Yb1 C10 . 2.703(4) ?
Yb1 C1 . 2.720(4) ?
O1 C1 . 1.238(5) ?
O2 C1 . 1.249(4) ?
O3 C4 . 1.381(5) ?
O3 C2 . 1.420(5) ?
O4 C10 . 1.257(4) ?
O5 C10 . 1.248(4) ?
O7 C19 . 1.252(4) ?
O9 C22 . 1.384(5) ?
O9 C20 . 1.415(4) ?
O6 C13 . 1.378(5) ?
O6 C11 . 1.418(5) ?
N1 C28 . 1.323(5) ?
N1 C36 . 1.357(5) ?
N2 C35 . 1.323(5) ?
N2 C39 . 1.365(4) ?
C1 C2 . 1.528(6) ?
C17 C16 . 1.357(8) ?
C17 C18 . 1.392(7) ?
C17 H17A . 0.9300 ?
C28 C29 . 1.405(6) ?
C28 H28A . 0.9300 ?
C8 C7 . 1.374(8) ?
C8 C9 . 1.394(7) ?
C8 H8A . 0.9300 ?
C7 C6 . 1.355(7) ?
C7 H7A . 0.9300 ?
C19 O8 . 1.236(4) ?
C19 C20 . 1.528(5) ?
C16 C15 . 1.360(9) ?
C16 H16A . 0.9300 ?
C4 C9 . 1.353(6) ?
C4 C5 . 1.374(6) ?
C20 C21 . 1.498(6) ?
C20 H20A . 0.9800 ?
C6 C5 . 1.380(7) ?
C6 H6A . 0.9300 ?
C9 H9A . 0.9300 ?
C12 C11 . 1.509(6) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C18 . 1.364(6) ?
C13 C14 . 1.375(7) ?
C18 H18A . 0.9300 ?
C5 H5A . 0.9300 ?
C10 C11 . 1.517(5) ?
C32 C31 . 1.341(7) ?
C32 C38 . 1.431(6) ?
C32 H32A . 0.9300 ?
C14 C15 . 1.371(8) ?
C14 H14A . 0.9300 ?
C25 C26 . 1.357(8) ?
C25 C24 . 1.361(7) ?
C25 H25A . 0.9300 ?
C24 C23 . 1.384(6) ?
C24 H24A . 0.9300 ?
C26 C27 . 1.368(7) ?
C26 H26A . 0.9300 ?
C2 C3 . 1.506(6) ?
C2 H2A . 0.9800 ?
C15 H15A . 0.9300 ?
C39 C38 . 1.406(5) ?
C39 C36 . 1.434(5) ?
C38 C33 . 1.394(6) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C34 C33 . 1.361(6) ?
C34 C35 . 1.391(5) ?
C34 H34A . 0.9300 ?
C11 H11A . 0.9800 ?
C36 C37 . 1.420(5) ?
C30 C29 . 1.355(6) ?
C30 C37 . 1.395(6) ?
C30 H30A . 0.9300 ?
C35 H35A . 0.9300 ?
C22 C23 . 1.372(6) ?
C22 C27 . 1.384(6) ?
C31 C37 . 1.421(6) ?
C31 H31A . 0.9300 ?
C33 H33A . 0.9300 ?
C29 H29A . 0.9300 ?
C23 H23A . 0.9300 ?
C27 H27A . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
O8 Yb1 2_665 2.266(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O7 Yb1 O1 C1 . . -91.5(2)
O8 Yb1 O1 C1 2_665 . 178.8(2)
O4 Yb1 O1 C1 . . 51.5(3)
O5 Yb1 O1 C1 . . -13.9(3)
O2 Yb1 O1 C1 . . -2.9(2)
N2 Yb1 O1 C1 . . -174.4(3)
N1 Yb1 O1 C1 . . 116.7(3)
C10 Yb1 O1 C1 . . 20.9(3)
O7 Yb1 O2 C1 . . 92.0(2)
O8 Yb1 O2 C1 2_665 . -179.2(2)
O1 Yb1 O2 C1 . . 2.8(2)
O4 Yb1 O2 C1 . . -129.8(2)
O5 Yb1 O2 C1 . . 173.9(3)
N2 Yb1 O2 C1 . . 13.6(3)
N1 Yb1 O2 C1 . . -59.2(3)
C10 Yb1 O2 C1 . . -157.6(3)
O7 Yb1 O4 C10 . . 0.6(3)
O8 Yb1 O4 C10 2_665 . 85.7(2)
O1 Yb1 O4 C10 . . -118.0(2)
O5 Yb1 O4 C10 . . 1.9(2)
O2 Yb1 O4 C10 . . -76.0(2)
N2 Yb1 O4 C10 . . 144.9(2)
N1 Yb1 O4 C10 . . 174.6(2)
C1 Yb1 O4 C10 . . -96.9(2)
O7 Yb1 O5 C10 . . 177.2(2)
O8 Yb1 O5 C10 2_665 . -89.8(2)
O1 Yb1 O5 C10 . . 96.6(2)
O4 Yb1 O5 C10 . . -1.9(2)
O2 Yb1 O5 C10 . . 87.3(2)
N2 Yb1 O5 C10 . . -124.0(3)
N1 Yb1 O5 C10 . . -10.9(3)
C1 Yb1 O5 C10 . . 90.2(2)
O8 Yb1 O7 C19 2_665 . -99.1(6)
O1 Yb1 O7 C19 . . 111.0(6)
O4 Yb1 O7 C19 . . -17.4(6)
O5 Yb1 O7 C19 . . -18.5(6)
O2 Yb1 O7 C19 . . 56.6(6)
N2 Yb1 O7 C19 . . -173.0(6)
N1 Yb1 O7 C19 . . 173.7(5)
C10 Yb1 O7 C19 . . -17.1(6)
C1 Yb1 O7 C19 . . 84.0(6)
O7 Yb1 N1 C28 . . -161.8(3)
O8 Yb1 N1 C28 2_665 . 109.8(3)
O1 Yb1 N1 C28 . . -96.5(3)
O4 Yb1 N1 C28 . . 26.1(3)
O5 Yb1 N1 C28 . . 33.8(4)
O2 Yb1 N1 C28 . . -49.3(3)
N2 Yb1 N1 C28 . . -176.1(3)
C10 Yb1 N1 C28 . . 28.7(3)
C1 Yb1 N1 C28 . . -72.5(3)
O7 Yb1 N1 C36 . . 20.3(4)
O8 Yb1 N1 C36 2_665 . -68.1(3)
O1 Yb1 N1 C36 . . 85.6(3)
O4 Yb1 N1 C36 . . -151.8(3)
O5 Yb1 N1 C36 . . -144.1(2)
O2 Yb1 N1 C36 . . 132.8(3)
N2 Yb1 N1 C36 . . 6.0(2)
C10 Yb1 N1 C36 . . -149.2(3)
C1 Yb1 N1 C36 . . 109.6(3)
O7 Yb1 N2 C35 . . 5.1(3)
O8 Yb1 N2 C35 2_665 . -88.7(3)
O1 Yb1 N2 C35 . . 94.8(3)
O4 Yb1 N2 C35 . . -151.2(3)
O5 Yb1 N2 C35 . . -53.6(4)
O2 Yb1 N2 C35 . . 85.9(3)
N1 Yb1 N2 C35 . . 177.6(3)
C10 Yb1 N2 C35 . . -113.9(4)
C1 Yb1 N2 C35 . . 92.2(3)
O7 Yb1 N2 C39 . . -178.4(3)
O8 Yb1 N2 C39 2_665 . 87.8(3)
O1 Yb1 N2 C39 . . -88.7(3)
O4 Yb1 N2 C39 . . 25.3(3)
O5 Yb1 N2 C39 . . 122.9(3)
O2 Yb1 N2 C39 . . -97.6(3)
N1 Yb1 N2 C39 . . -5.9(2)
C10 Yb1 N2 C39 . . 62.6(4)
C1 Yb1 N2 C39 . . -91.3(3)
Yb1 O1 C1 O2 . . 5.2(4)
Yb1 O1 C1 C2 . . -176.1(3)
Yb1 O2 C1 O1 . . -5.1(4)
Yb1 O2 C1 C2 . . 176.2(3)
O7 Yb1 C1 O1 . . 87.7(3)
O4 Yb1 C1 O1 . . -135.0(2)
O5 Yb1 C1 O1 . . 168.9(2)
O2 Yb1 C1 O1 . . 174.9(4)
N2 Yb1 C1 O1 . . 5.6(3)
N1 Yb1 C1 O1 . . -60.9(3)
C10 Yb1 C1 O1 . . -163.0(2)
O7 Yb1 C1 O2 . . -87.2(2)
O1 Yb1 C1 O2 . . -174.9(4)
O4 Yb1 C1 O2 . . 50.1(2)
O5 Yb1 C1 O2 . . -6.0(3)
N2 Yb1 C1 O2 . . -169.3(2)
N1 Yb1 C1 O2 . . 124.2(2)
C10 Yb1 C1 O2 . . 22.0(3)
C36 N1 C28 C29 . . 2.0(6)
Yb1 N1 C28 C29 . . -175.9(3)
C9 C8 C7 C6 . . -0.8(9)
Yb1 O7 C19 O8 . . 102.6(6)
Yb1 O7 C19 C20 . . -82.6(6)
C18 C17 C16 C15 . . -0.7(10)
C2 O3 C4 C9 . . 12.8(6)
C2 O3 C4 C5 . . -168.1(4)
C22 O9 C20 C21 . . 158.5(4)
C22 O9 C20 C19 . . -80.8(4)
O8 C19 C20 O9 . . -33.8(5)
O7 C19 C20 O9 . . 151.0(3)
O8 C19 C20 C21 . . 85.8(4)
O7 C19 C20 C21 . . -89.5(4)
C8 C7 C6 C5 . . 0.4(9)
C5 C4 C9 C8 . . -1.2(8)
O3 C4 C9 C8 . . 177.8(5)
C7 C8 C9 C4 . . 1.2(8)
C11 O6 C13 C18 . . 7.8(6)
C11 O6 C13 C14 . . -172.6(4)
C14 C13 C18 C17 . . -0.4(7)
O6 C13 C18 C17 . . 179.1(4)
C16 C17 C18 C13 . . 0.3(8)
C9 C4 C5 C6 . . 0.9(8)
O3 C4 C5 C6 . . -178.3(5)
C7 C6 C5 C4 . . -0.5(9)
Yb1 O5 C10 O4 . . 3.5(4)
Yb1 O5 C10 C11 . . -178.5(3)
Yb1 O4 C10 O5 . . -3.5(4)
Yb1 O4 C10 C11 . . 178.6(3)
O7 Yb1 C10 O5 . . -2.9(2)
O8 Yb1 C10 O5 2_665 . 86.0(2)
O1 Yb1 C10 O5 . . -105.0(2)
O4 Yb1 C10 O5 . . 176.6(4)
O2 Yb1 C10 O5 . . -85.3(2)
N2 Yb1 C10 O5 . . 110.3(3)
N1 Yb1 C10 O5 . . 171.3(2)
C1 Yb1 C10 O5 . . -95.5(2)
O7 Yb1 C10 O4 . . -179.6(2)
O8 Yb1 C10 O4 2_665 . -90.6(2)
O1 Yb1 C10 O4 . . 78.4(3)
O5 Yb1 C10 O4 . . -176.6(4)
O2 Yb1 C10 O4 . . 98.1(2)
N2 Yb1 C10 O4 . . -66.3(4)
N1 Yb1 C10 O4 . . -5.3(2)
C1 Yb1 C10 O4 . . 87.9(2)
C18 C13 C14 C15 . . 0.9(9)
O6 C13 C14 C15 . . -178.7(5)
C26 C25 C24 C23 . . -0.1(9)
C24 C25 C26 C27 . . 1.0(9)
C4 O3 C2 C3 . . -175.8(4)
C4 O3 C2 C1 . . 64.2(5)
O1 C1 C2 O3 . . 41.3(5)
O2 C1 C2 O3 . . -139.9(4)
O1 C1 C2 C3 . . -76.1(5)
O2 C1 C2 C3 . . 102.6(5)
C17 C16 C15 C14 . . 1.1(12)
C13 C14 C15 C16 . . -1.2(11)
C35 N2 C39 C38 . . 0.9(6)
Yb1 N2 C39 C38 . . -175.8(3)
C35 N2 C39 C36 . . -177.7(3)
Yb1 N2 C39 C36 . . 5.5(4)
N2 C39 C38 C33 . . -1.6(6)
C36 C39 C38 C33 . . 177.0(4)
N2 C39 C38 C32 . . 178.4(4)
C36 C39 C38 C32 . . -3.0(6)
C31 C32 C38 C33 . . -179.0(5)
C31 C32 C38 C39 . . 1.0(7)
C13 O6 C11 C12 . . 170.1(3)
C13 O6 C11 C10 . . -69.4(4)
O5 C10 C11 O6 . . 160.0(3)
O4 C10 C11 O6 . . -21.9(5)
O5 C10 C11 C12 . . -81.3(4)
O4 C10 C11 C12 . . 96.7(4)
C28 N1 C36 C37 . . -3.9(6)
Yb1 N1 C36 C37 . . 174.2(3)
C28 N1 C36 C39 . . 176.2(4)
Yb1 N1 C36 C39 . . -5.7(4)
N2 C39 C36 N1 . . 0.2(5)
C38 C39 C36 N1 . . -178.4(3)
N2 C39 C36 C37 . . -179.7(3)
C38 C39 C36 C37 . . 1.6(6)
C39 N2 C35 C34 . . 0.4(6)
Yb1 N2 C35 C34 . . 177.0(3)
C33 C34 C35 N2 . . -1.0(7)
C20 O9 C22 C23 . . -0.5(6)
C20 O9 C22 C27 . . -179.1(4)
C38 C32 C31 C37 . . 2.4(8)
C29 C30 C37 C36 . . 1.8(6)
C29 C30 C37 C31 . . -177.9(4)
N1 C36 C37 C30 . . 2.0(6)
C39 C36 C37 C30 . . -178.1(4)
N1 C36 C37 C31 . . -178.2(4)
C39 C36 C37 C31 . . 1.7(6)
C32 C31 C37 C30 . . 176.0(5)
C32 C31 C37 C36 . . -3.8(7)
C35 C34 C33 C38 . . 0.3(7)
C39 C38 C33 C34 . . 0.9(6)
C32 C38 C33 C34 . . -179.1(4)
C37 C30 C29 C28 . . -3.6(7)
N1 C28 C29 C30 . . 1.7(7)
O9 C22 C23 C24 . . -174.9(4)
C27 C22 C23 C24 . . 3.6(7)
C25 C24 C23 C22 . . -2.2(8)
C25 C26 C27 C22 . . 0.3(8)
C23 C22 C27 C26 . . -2.7(7)
O9 C22 C27 C26 . . 176.0(4)
O7 C19 O8 Yb1 . 2_665 -7.7(6)
C20 C19 O8 Yb1 . 2_665 177.6(2)
