#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000840.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_7000840
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Khvostov, Alexei V.'
'Lappert, Michael F.'
'Protchenko, Andrey V.'
_publ_section_title
;
 Heteroleptic ytterbium(ii) complexes supported by a bulky
 β-diketiminato ligand
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2383
_journal_page_last               2391
_journal_paper_doi               10.1039/b818969b
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H64 N2 O1 Yb1'
_chemical_formula_sum            'C52 H64 N2 O Yb'
_chemical_formula_weight         906.09
_chemical_name_common
;
[Yb(thf)(Ph3C)(C6H3iPr2NCMeCHCMeNC6H3iPr2)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-02-12T14:54:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.391(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6608(5)
_cell_length_b                   9.0274(2)
_cell_length_c                   21.7827(4)
_cell_measurement_reflns_used    99348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4576.38(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32206
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.5934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+41.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                4811
_reflns_number_total             6287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818969b.txt
_cod_data_source_block           (8)-feb1403
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C52 H64 N2 O1 Yb1'
_cod_database_code               7000840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Yb Yb 0.73850(2) 0.49678(6) 0.37426(2) 0.04741(17) Uani 1 1 d . . .
O O 0.8039(4) 0.6715(9) 0.4280(4) 0.070(2) Uani 1 1 d . A 1
N1 N 0.7080(3) 0.6270(9) 0.2812(4) 0.041(2) Uani 1 1 d . A 1
N2 N 0.6492(4) 0.5808(10) 0.3926(4) 0.053(2) Uani 1 1 d . A 1
C1 C 0.8817(5) 0.2596(12) 0.4368(6) 0.052(3) Uani 1 1 d . A 1
C2 C 0.8233(5) 0.2542(11) 0.4077(5) 0.048(3) Uani 1 1 d . A 1
C3 C 0.7742(4) 0.2233(12) 0.4374(6) 0.051(3) Uani 1 1 d . A 1
H3 H 0.7805 0.2184 0.4817 0.061 Uiso 1 1 calc R A 1
C4 C 0.7201(5) 0.2012(11) 0.4061(6) 0.051(3) Uani 1 1 d . A 1
H4 H 0.6907 0.1796 0.4292 0.061 Uiso 1 1 calc R A 1
C5 C 0.7058(5) 0.2088(11) 0.3410(6) 0.053(3) Uani 1 1 d . A 1
H5 H 0.6677 0.1914 0.3196 0.064 Uiso 1 1 calc R A 1
C6 C 0.7506(5) 0.2436(11) 0.3089(5) 0.050(3) Uani 1 1 d . A 1
H6 H 0.743 0.2503 0.2647 0.06 Uiso 1 1 calc R A 1
C7 C 0.8050(5) 0.2679(11) 0.3409(5) 0.051(3) Uani 1 1 d . A 1
H7 H 0.8333 0.2962 0.3172 0.061 Uiso 1 1 calc R A 1
C8 C 0.9026(5) 0.2449(13) 0.5047(6) 0.061(3) Uani 1 1 d . A 1
C9 C 0.8732(6) 0.3018(14) 0.5501(6) 0.070(4) Uani 1 1 d . A 1
H9 H 0.8398 0.3604 0.5376 0.084 Uiso 1 1 calc R A 1
C10 C 0.8928(7) 0.2729(19) 0.6139(7) 0.093(5) Uani 1 1 d . A 1
H10 H 0.8718 0.3097 0.6439 0.112 Uiso 1 1 calc R A 1
C11 C 0.9418(8) 0.193(2) 0.6332(8) 0.107(6) Uani 1 1 d . A 1
H11 H 0.9549 0.1735 0.6763 0.128 Uiso 1 1 calc R A 1
C12 C 0.9716(7) 0.1401(17) 0.5894(8) 0.092(5) Uani 1 1 d . A 1
H12 H 1.0062 0.0862 0.6023 0.11 Uiso 1 1 calc R A 1
C13 C 0.9523(6) 0.1644(15) 0.5275(6) 0.070(4) Uani 1 1 d . A 1
H13 H 0.9737 0.1246 0.4985 0.084 Uiso 1 1 calc R A 1
C14 C 0.9264(5) 0.2723(14) 0.3990(6) 0.057(3) Uani 1 1 d . A 1
C15 C 0.9693(5) 0.3803(16) 0.4114(7) 0.074(4) Uani 1 1 d . A 1
H15 H 0.9698 0.4443 0.4462 0.089 Uiso 1 1 calc R A 1
C16 C 1.0105(6) 0.397(2) 0.3752(11) 0.107(7) Uani 1 1 d . A 1
H16 H 1.0375 0.4754 0.3842 0.129 Uiso 1 1 calc R A 1
C17 C 1.0139(8) 0.307(3) 0.3279(11) 0.125(9) Uani 1 1 d . A 1
H17 H 1.0435 0.3197 0.3042 0.151 Uiso 1 1 calc R A 1
C18 C 0.9733(7) 0.192(2) 0.3129(8) 0.106(6) Uani 1 1 d . A 1
H18 H 0.9754 0.1256 0.2795 0.127 Uiso 1 1 calc R A 1
C19 C 0.9298(6) 0.1779(19) 0.3485(7) 0.088(5) Uani 1 1 d . A 1
H19 H 0.9018 0.1023 0.3382 0.105 Uiso 1 1 calc R A 1
C20 C 0.6294(5) 0.7156(13) 0.3747(6) 0.062(3) Uani 1 1 d . A 1
C21 C 0.6478(5) 0.7998(13) 0.3264(5) 0.057(3) Uani 1 1 d . A 1
H21 H 0.6374 0.9015 0.325 0.068 Uiso 1 1 calc R A 1
C22 C 0.6791(4) 0.7543(12) 0.2807(5) 0.046(3) Uani 1 1 d . A 1
C23 C 0.5848(6) 0.7954(14) 0.4049(7) 0.085(5) Uani 1 1 d . A 1
H23A H 0.5738 0.7324 0.4375 0.128 Uiso 0.5 1 calc PR A 1
H23B H 0.5508 0.8166 0.3732 0.128 Uiso 0.5 1 calc PR A 1
H23C H 0.601 0.8885 0.4235 0.128 Uiso 0.5 1 calc PR A 1
H23D H 0.5766 0.8926 0.3853 0.128 Uiso 0.5 1 calc PR A 1
H23E H 0.5996 0.8084 0.4496 0.128 Uiso 0.5 1 calc PR A 1
H23F H 0.5494 0.7366 0.3993 0.128 Uiso 0.5 1 calc PR A 1
C24 C 0.6769(5) 0.8662(13) 0.2268(6) 0.064(3) Uani 1 1 d . A 1
H24A H 0.6994 0.8281 0.1967 0.096 Uiso 0.5 1 calc PR A 1
H24B H 0.693 0.9611 0.2435 0.096 Uiso 0.5 1 calc PR A 1
H24C H 0.6369 0.8804 0.2061 0.096 Uiso 0.5 1 calc PR A 1
H24D H 0.6535 0.9516 0.2342 0.096 Uiso 0.5 1 calc PR A 1
H24E H 0.6599 0.8186 0.1874 0.096 Uiso 0.5 1 calc PR A 1
H24F H 0.716 0.8993 0.2247 0.096 Uiso 0.5 1 calc PR A 1
C25 C 0.6199(5) 0.5037(14) 0.4350(5) 0.058(3) Uani 1 1 d . A 1
C26 C 0.5711(4) 0.4189(14) 0.4111(6) 0.056(3) Uani 1 1 d . A 1
C27 C 0.5437(5) 0.3449(16) 0.4546(7) 0.076(4) Uani 1 1 d . A 1
H27 H 0.5095 0.2912 0.4397 0.091 Uiso 1 1 calc R A 1
C28 C 0.5639(7) 0.3470(19) 0.5160(7) 0.091(5) Uani 1 1 d . A 1
H28 H 0.5442 0.295 0.5437 0.109 Uiso 1 1 calc R A 1
C29 C 0.6127(7) 0.423(2) 0.5390(7) 0.102(6) Uani 1 1 d . A 1
H29 H 0.626 0.4265 0.5828 0.123 Uiso 1 1 calc R A 1
C30 C 0.6437(7) 0.4978(18) 0.4994(6) 0.092(5) Uani 1 1 d . A 1
C31 C 0.5474(5) 0.4097(18) 0.3421(6) 0.077(4) Uani 1 1 d . A 1
H31 H 0.5763 0.4552 0.3195 0.093 Uiso 1 1 calc R A 1
C32 C 0.5389(7) 0.249(2) 0.3207(8) 0.112(6) Uani 1 1 d . A 1
H32A H 0.5244 0.2457 0.2756 0.168 Uiso 1 1 calc R A 1
H32B H 0.5112 0.2006 0.3427 0.168 Uiso 1 1 calc R A 1
H32C H 0.5757 0.196 0.33 0.168 Uiso 1 1 calc R A 1
C33 C 0.4921(8) 0.491(2) 0.3232(10) 0.162(9) Uani 1 1 d . A 1
H33A H 0.479 0.4812 0.278 0.242 Uiso 1 1 calc R A 1
H33B H 0.4979 0.5964 0.3338 0.242 Uiso 1 1 calc R A 1
H33C H 0.4631 0.4499 0.3452 0.242 Uiso 1 1 calc R A 1
C34 C 0.7003(11) 0.574(3) 0.5265(8) 0.170(13) Uani 1 1 d . A 1
H34 H 0.7223 0.5862 0.4918 0.204 Uiso 1 1 calc R A 1
C35 C 0.7373(8) 0.496(3) 0.5766(9) 0.184(14) Uani 1 1 d . A 1
H35A H 0.7422 0.3931 0.5637 0.276 Uiso 1 1 calc R A 1
H35B H 0.7197 0.4964 0.6141 0.276 Uiso 1 1 calc R A 1
H35C H 0.7748 0.5445 0.5857 0.276 Uiso 1 1 calc R A 1
C36 C 0.6898(16) 0.730(2) 0.5501(11) 0.27(2) Uani 1 1 d . A 1
H36A H 0.6662 0.7866 0.5166 0.403 Uiso 1 1 calc R A 1
H36B H 0.7267 0.7803 0.5632 0.403 Uiso 1 1 calc R A 1
H36C H 0.6699 0.7226 0.5857 0.403 Uiso 1 1 calc R A 1
C37 C 0.7286(4) 0.5822(13) 0.2262(5) 0.049(3) Uani 1 1 d . A 1
C38 C 0.6920(5) 0.4980(17) 0.1815(6) 0.077(4) Uani 1 1 d . A 1
C39 C 0.7132(6) 0.4371(16) 0.1324(7) 0.081(4) Uani 1 1 d . A 1
H39 H 0.6883 0.3812 0.1018 0.097 Uiso 1 1 calc R A 1
C40 C 0.7694(6) 0.4556(14) 0.1267(6) 0.071(4) Uani 1 1 d . A 1
H40 H 0.7837 0.4105 0.0932 0.085 Uiso 1 1 calc R A 1
C41 C 0.8041(5) 0.5378(18) 0.1689(6) 0.081(5) Uani 1 1 d . A 1
H41 H 0.8427 0.5539 0.1639 0.097 Uiso 1 1 calc R A 1
C42 C 0.7850(5) 0.5996(15) 0.2194(5) 0.061(3) Uani 1 1 d . A 1
C43 C 0.6284(8) 0.472(3) 0.1857(10) 0.164(12) Uani 1 1 d . A 1
H43 H 0.6206 0.5176 0.2252 0.197 Uiso 1 1 calc R A 1
C44 C 0.5890(9) 0.545(3) 0.130(2) 0.32(3) Uani 1 1 d . A 1
H44A H 0.5976 0.6513 0.1294 0.477 Uiso 1 1 calc R A 1
H44B H 0.5488 0.5312 0.1341 0.477 Uiso 1 1 calc R A 1
H44C H 0.5956 0.4995 0.0911 0.477 Uiso 1 1 calc R A 1
C45 C 0.6117(8) 0.315(3) 0.1847(7) 0.164(11) Uani 1 1 d . A 1
H45A H 0.6434 0.256 0.2079 0.246 Uiso 1 1 calc R A 1
H45B H 0.6029 0.2797 0.1414 0.246 Uiso 1 1 calc R A 1
H45C H 0.5776 0.3031 0.204 0.246 Uiso 1 1 calc R A 1
C46 C 0.8251(5) 0.697(2) 0.2652(6) 0.100(6) Uani 1 1 d . A 1
H46 H 0.8075 0.711 0.3032 0.12 Uiso 1 1 calc R A 1
C47 C 0.8355(7) 0.851(2) 0.2394(12) 0.161(10) Uani 1 1 d . A 1
H47A H 0.8603 0.9085 0.2717 0.241 Uiso 1 1 calc R A 1
H47B H 0.7987 0.9021 0.2271 0.241 Uiso 1 1 calc R A 1
H47C H 0.8541 0.8401 0.203 0.241 Uiso 1 1 calc R A 1
C48 C 0.8849(6) 0.622(2) 0.2856(8) 0.128(8) Uani 1 1 d . A 1
H48A H 0.9097 0.6864 0.3151 0.192 Uiso 1 1 calc R A 1
H48B H 0.9026 0.6054 0.2488 0.192 Uiso 1 1 calc R A 1
H48C H 0.88 0.5268 0.3056 0.192 Uiso 1 1 calc R A 1
C49 C 0.8617(7) 0.6499(17) 0.4604(10) 0.125(7) Uani 1 1 d . A 1
H49A H 0.8627 0.5663 0.49 0.15 Uiso 1 1 calc R A 1
H49B H 0.8867 0.6246 0.4301 0.15 Uiso 1 1 calc R A 1
C50 C 0.8815(8) 0.7728(17) 0.4917(11) 0.158(11) Uani 1 1 d . A 1
H50A H 0.9167 0.8076 0.4777 0.189 Uiso 1 1 calc R A 1
H50B H 0.8911 0.7514 0.537 0.189 Uiso 1 1 calc R A 1
C51 C 0.8377(7) 0.8854(18) 0.4802(9) 0.132(8) Uani 1 1 d . A 1
H51A H 0.8215 0.9048 0.5182 0.158 Uiso 1 1 calc R A 1
H51B H 0.8537 0.9789 0.4668 0.158 Uiso 1 1 calc R A 1
C52 C 0.7943(5) 0.8275(13) 0.4313(6) 0.065(4) Uani 1 1 d . A 1
H52A H 0.7556 0.8469 0.4407 0.078 Uiso 1 1 calc R A 1
H52B H 0.797 0.8752 0.391 0.078 Uiso 1 1 calc R A 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb N2 80.7(3) . . ?
N1 Yb O 99.5(3) . . ?
N2 Yb O 103.2(3) . . ?
N1 Yb C6 90.8(3) . . ?
N2 Yb C6 122.8(3) . . ?
O Yb C6 133.9(3) . . ?
N1 Yb C5 102.5(3) . . ?
N2 Yb C5 97.5(3) . . ?
O Yb C5 151.8(3) . . ?
C6 Yb C5 29.6(3) . . ?
N1 Yb C7 104.4(3) . . ?
N2 Yb C7 149.0(3) . . ?
O Yb C7 105.9(3) . . ?
C6 Yb C7 28.7(3) . . ?
C5 Yb C7 51.5(3) . . ?
N1 Yb C4 130.8(3) . . ?
N2 Yb C4 94.6(3) . . ?
O Yb C4 128.9(3) . . ?
C6 Yb C4 51.0(3) . . ?
C5 Yb C4 29.0(3) . . ?
C7 Yb C4 58.5(3) . . ?
N1 Yb C3 149.6(3) . . ?
N2 Yb C3 113.0(3) . . ?
O Yb C3 103.1(3) . . ?
C6 Yb C3 58.9(3) . . ?
C5 Yb C3 50.5(3) . . ?
C7 Yb C3 49.8(3) . . ?
C4 Yb C3 27.5(3) . . ?
N1 Yb C2 132.2(3) . . ?
N2 Yb C2 141.8(3) . . ?
O Yb C2 91.0(3) . . ?
C6 Yb C2 51.8(3) . . ?
C5 Yb C2 61.1(3) . . ?
C7 Yb C2 28.9(3) . . ?
C4 Yb C2 50.8(3) . . ?
C3 Yb C2 28.8(3) . . ?
C52 O C49 104.8(9) . . ?
C52 O Yb 125.8(7) . . ?
C49 O Yb 129.3(8) . . ?
C22 N1 C37 119.2(9) . . ?
C22 N1 Yb 121.1(7) . . ?
C37 N1 Yb 119.0(6) . . ?
C20 N2 C25 116.4(9) . . ?
C20 N2 Yb 121.6(7) . . ?
C25 N2 Yb 120.6(7) . . ?
C2 C1 C14 119.9(10) . . ?
C2 C1 C8 124.7(11) . . ?
C14 C1 C8 115.2(10) . . ?
C1 C2 C7 122.7(10) . . ?
C1 C2 C3 126.9(11) . . ?
C7 C2 C3 110.2(10) . . ?
C1 C2 Yb 130.3(7) . . ?
C7 C2 Yb 67.9(6) . . ?
C3 C2 Yb 72.0(6) . . ?
C4 C3 C2 124.2(11) . . ?
C4 C3 Yb 73.5(6) . . ?
C2 C3 Yb 79.1(6) . . ?
C3 C4 C5 122.6(11) . . ?
C3 C4 Yb 79.0(6) . . ?
C5 C4 Yb 73.9(6) . . ?
C4 C5 C6 116.6(10) . . ?
C4 C5 Yb 77.1(6) . . ?
C6 C5 Yb 73.8(6) . . ?
C7 C6 C5 120.5(11) . . ?
C7 C6 Yb 77.2(6) . . ?
C5 C6 Yb 76.6(6) . . ?
C6 C7 C2 125.6(11) . . ?
C6 C7 Yb 74.1(6) . . ?
C2 C7 Yb 83.2(7) . . ?
C13 C8 C9 115.5(12) . . ?
C13 C8 C1 120.8(12) . . ?
C9 C8 C1 123.6(12) . . ?
C8 C9 C10 120.7(14) . . ?
C11 C10 C9 120.8(16) . . ?
C10 C11 C12 118.9(16) . . ?
C13 C12 C11 120.7(17) . . ?
C12 C13 C8 123.3(15) . . ?
C15 C14 C19 115.6(13) . . ?
C15 C14 C1 121.4(12) . . ?
C19 C14 C1 123.0(11) . . ?
C16 C15 C14 122.2(16) . . ?
C17 C16 C15 122.0(19) . . ?
C16 C17 C18 119.8(18) . . ?
C19 C18 C17 118.4(18) . . ?
C18 C19 C14 122.0(16) . . ?
N2 C20 C21 124.1(10) . . ?
N2 C20 C23 122.7(10) . . ?
C21 C20 C23 113.2(11) . . ?
C22 C21 C20 129.5(11) . . ?
N1 C22 C21 125.5(10) . . ?
N1 C22 C24 121.0(9) . . ?
C21 C22 C24 113.5(10) . . ?
C26 C25 C30 120.1(11) . . ?
C26 C25 N2 119.2(10) . . ?
C30 C25 N2 120.2(11) . . ?
C25 C26 C27 117.1(11) . . ?
C25 C26 C31 122.1(10) . . ?
C27 C26 C31 120.7(11) . . ?
C28 C27 C26 122.8(13) . . ?
C27 C28 C29 120.1(13) . . ?
C28 C29 C30 121.4(14) . . ?
C29 C30 C25 117.9(13) . . ?
C29 C30 C34 119.8(13) . . ?
C25 C30 C34 122.2(12) . . ?
C33 C31 C26 113.4(14) . . ?
C33 C31 C32 108.9(13) . . ?
C26 C31 C32 111.2(12) . . ?
C35 C34 C30 115.9(18) . . ?
C35 C34 C36 108.0(17) . . ?
C30 C34 C36 111(2) . . ?
C42 C37 C38 118.5(10) . . ?
C42 C37 N1 122.7(10) . . ?
C38 C37 N1 118.1(9) . . ?
C39 C38 C37 119.2(11) . . ?
C39 C38 C43 118.8(12) . . ?
C37 C38 C43 121.9(10) . . ?
C40 C39 C38 121.2(13) . . ?
C41 C40 C39 119.4(12) . . ?
C40 C41 C42 121.5(11) . . ?
C37 C42 C41 120.1(12) . . ?
C37 C42 C46 119.7(11) . . ?
C41 C42 C46 120.0(11) . . ?
C45 C43 C44 106.2(14) . . ?
C45 C43 C38 114.1(19) . . ?
C44 C43 C38 110(2) . . ?
C42 C46 C47 113.9(13) . . ?
C42 C46 C48 111.0(15) . . ?
C47 C46 C48 107.5(12) . . ?
C50 C49 O 110.6(14) . . ?
C49 C50 C51 108.7(14) . . ?
C52 C51 C50 105.5(14) . . ?
O C52 C51 107.3(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb N1 2.342(9) . ?
Yb N2 2.345(9) . ?
Yb O 2.366(8) . ?
Yb C6 2.734(10) . ?
Yb C5 2.771(10) . ?
Yb C7 2.773(11) . ?
Yb C4 2.810(10) . ?
Yb C3 2.878(11) . ?
Yb C2 2.971(11) . ?
O C52 1.430(14) . ?
O C49 1.434(16) . ?
N1 C22 1.336(13) . ?
N1 C37 1.433(12) . ?
N2 C20 1.337(15) . ?
N2 C25 1.432(13) . ?
C1 C2 1.413(14) . ?
C1 C14 1.457(16) . ?
C1 C8 1.477(16) . ?
C2 C7 1.446(15) . ?
C2 C3 1.458(15) . ?
C3 C4 1.351(14) . ?
C4 C5 1.399(15) . ?
C5 C6 1.407(15) . ?
C6 C7 1.367(15) . ?
C8 C13 1.396(17) . ?
C8 C9 1.405(17) . ?
C9 C10 1.408(19) . ?
C10 C11 1.37(2) . ?
C11 C12 1.37(2) . ?
C12 C13 1.360(18) . ?
C14 C15 1.397(16) . ?
C14 C19 1.405(18) . ?
C15 C16 1.37(2) . ?
C16 C17 1.33(3) . ?
C17 C18 1.41(3) . ?
C18 C19 1.40(2) . ?
C20 C21 1.429(15) . ?
C20 C23 1.522(15) . ?
C21 C22 1.403(14) . ?
C22 C24 1.542(15) . ?
C25 C26 1.404(16) . ?
C25 C30 1.415(17) . ?
C26 C27 1.409(16) . ?
C26 C31 1.509(17) . ?
C27 C28 1.337(18) . ?
C28 C29 1.361(19) . ?
C29 C30 1.401(18) . ?
C30 C34 1.53(2) . ?
C31 C33 1.49(2) . ?
C31 C32 1.53(2) . ?
C34 C35 1.45(3) . ?
C34 C36 1.53(3) . ?
C37 C42 1.377(14) . ?
C37 C38 1.404(15) . ?
C38 C39 1.375(16) . ?
C38 C43 1.542(19) . ?
C39 C40 1.369(17) . ?
C40 C41 1.341(17) . ?
C41 C42 1.380(16) . ?
C42 C46 1.526(19) . ?
C43 C45 1.47(3) . ?
C43 C44 1.54(4) . ?
C46 C47 1.53(2) . ?
C46 C48 1.56(2) . ?
C49 C50 1.342(19) . ?
C50 C51 1.44(2) . ?
C51 C52 1.437(17) . ?
