#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307445.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_4307445
loop_
_publ_author_name
'Takuya Shiga'
'Nobuhiro Ito'
'Akiko Hidaka'
'Hisashi Ōkawa'
'Susumu Kitagawa'
'Masaaki Ohba'
_publ_contact_author_address
;Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering,
Kyoto University,
Katsura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email       ohba@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_name        'Masaaki Ohba'
_publ_contact_author_phone       +81-75-383-2807
_publ_section_title
;
Series of Trinuclear NiIILnIIINiII Complexes Derived from
2,6-Di(acetoacetyl)pyridine: Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3492
_journal_page_last               3501
_journal_paper_doi               10.1021/ic0619153
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H50 N5 Ni2 O23 Yb'
_chemical_formula_weight         1187.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.984(2)
_cell_angle_beta                 100.109(1)
_cell_angle_gamma                110.412(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8743(5)
_cell_length_b                   14.8551(6)
_cell_length_c                   16.5024(9)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     2233.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9379
_diffrn_measured_fraction_theta_max 0.9379
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17460
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.33
_refine_diff_density_min         -1.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9588
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.10900(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                7642
_reflns_number_total             9596
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0619153si20061007_020931_18.cif
_cod_data_source_block
13_Ni2Yb_D_[Ni2Yb(L)2(NO3)2(H2O)(MeOH)3]NO3.Et2O.MeOH
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50 N5 O23 Ni2 Yb '
_cod_database_code               4307445
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.31767(2) 0.55839(2) 0.25660(2) 0.01520(7) Uani 1.00 d . . .
Ni(1) Ni 0.05036(7) 0.30560(6) 0.20223(5) 0.0187(2) Uani 1.00 d . . .
Ni(2) Ni 0.58601(8) 0.81449(6) 0.30999(5) 0.0191(2) Uani 1.00 d . . .
O(1) O -0.1423(4) 0.2218(4) 0.1114(3) 0.027(1) Uani 1.00 d . . .
O(2) O 0.0958(4) 0.4199(3) 0.1567(3) 0.0179(10) Uani 1.00 d . . .
O(3) O 0.4846(4) 0.6684(3) 0.2091(3) 0.0187(9) Uani 1.00 d . . .
O(4) O 0.7194(5) 0.8640(4) 0.2479(3) 0.030(1) Uani 1.00 d . . .
O(5) O 0.6662(5) 0.9551(3) 0.4151(3) 0.028(1) Uani 1.00 d . . .
O(6) O 0.4601(4) 0.7406(3) 0.3672(3) 0.0193(10) Uani 1.00 d . . .
O(7) O 0.2383(4) 0.4127(3) 0.2954(3) 0.0188(10) Uani 1.00 d . . .
O(8) O 0.0436(5) 0.1967(3) 0.2511(3) 0.025(1) Uani 1.00 d . . .
O(9) O 0.1550(5) 0.6048(3) 0.3215(3) 0.025(1) Uani 1.00 d . . .
O(10) O 0.2022(4) 0.6599(3) 0.2191(3) 0.023(1) Uani 1.00 d . . .
O(11) O 0.0535(5) 0.6947(4) 0.2827(3) 0.031(1) Uani 1.00 d . . .
O(12) O 0.4173(5) 0.4418(3) 0.1766(3) 0.025(1) Uani 1.00 d . . .
O(13) O 0.5400(5) 0.5588(3) 0.3137(3) 0.024(1) Uani 1.00 d . . .
O(14) O 0.6296(5) 0.4676(4) 0.2337(4) 0.037(2) Uani 1.00 d . . .
O(15) O 0.1748(6) 0.8789(4) 0.1996(4) 0.046(2) Uani 1.00 d . . .
O(16) O 0.3728(5) 1.0147(4) 0.2537(4) 0.036(1) Uani 1.00 d . . .
O(17) O 0.1915(6) 1.0145(5) 0.1744(5) 0.056(2) Uani 1.00 d . . .
O(18) O -0.0410(5) 0.3667(4) 0.2929(3) 0.031(1) Uani 1.00 d . . .
O(19) O 0.1369(4) 0.2354(3) 0.1115(3) 0.025(1) Uani 1.00 d . . .
O(20) O 0.4354(5) 0.8472(4) 0.2453(3) 0.028(1) Uani 1.00 d . . .
O(21) O 0.7292(5) 0.7714(4) 0.3755(3) 0.029(1) Uani 1.00 d . . .
O(22) O 0.3562(6) 1.2063(4) 0.1816(4) 0.040(1) Uani 1.00 d . . .
O(23) O 0.835(2) 1.237(1) 0.3671(9) 0.161(7) Uani 1.00 d . . .
N(1) N 0.2625(5) 0.5161(4) 0.0861(3) 0.020(1) Uani 1.00 d . . .
N(2) N 0.3803(5) 0.5980(4) 0.4264(3) 0.020(1) Uani 1.00 d . . .
N(3) N 0.1341(5) 0.6557(4) 0.2752(3) 0.021(1) Uani 1.00 d . . .
N(4) N 0.5321(5) 0.4883(4) 0.2413(4) 0.024(1) Uani 1.00 d . . .
N(5) N 0.2462(6) 0.9685(5) 0.2097(4) 0.031(2) Uani 1.00 d . . .
C(1) C -0.3287(7) 0.1663(6) -0.0203(5) 0.035(2) Uani 1.00 d . . .
C(2) C -0.1794(6) 0.2368(5) 0.0421(4) 0.024(2) Uani 1.00 d . . .
C(3) C -0.0902(6) 0.3104(5) 0.0156(4) 0.025(1) Uani 1.00 d . . .
C(4) C 0.0418(6) 0.3873(4) 0.0692(4) 0.018(1) Uani 1.00 d . . .
C(5) C 0.1383(6) 0.4393(5) 0.0276(4) 0.020(1) Uani 1.00 d . . .
C(6) C 0.1096(7) 0.4066(5) -0.0666(4) 0.027(2) Uani 1.00 d . . .
C(7) C 0.2090(7) 0.4540(5) -0.0991(4) 0.029(2) Uani 1.00 d . . .
C(8) C 0.3369(7) 0.5339(5) -0.0379(4) 0.029(2) Uani 1.00 d . . .
C(9) C 0.3579(6) 0.5637(5) 0.0540(4) 0.019(1) Uani 1.00 d . . .
C(10) C 0.4856(6) 0.6537(5) 0.1273(4) 0.021(1) Uani 1.00 d . . .
C(11) C 0.5903(7) 0.7129(5) 0.1051(4) 0.026(2) Uani 1.00 d . . .
C(12) C 0.7086(7) 0.8119(5) 0.1679(4) 0.028(2) Uani 1.00 d . . .
C(13) C 0.8217(8) 0.8556(7) 0.1331(5) 0.050(2) Uani 1.00 d . . .
C(14) C 0.7308(8) 1.0759(5) 0.5676(5) 0.035(2) Uani 1.00 d . . .
C(15) C 0.6542(6) 0.9665(5) 0.4921(4) 0.024(1) Uani 1.00 d . . .
C(16) C 0.5768(7) 0.8834(5) 0.5144(4) 0.024(1) Uani 1.00 d . . .
C(17) C 0.4968(6) 0.7794(5) 0.4551(4) 0.020(1) Uani 1.00 d . . .
C(18) C 0.4463(6) 0.6987(5) 0.4921(4) 0.021(1) Uani 1.00 d . . .
C(19) C 0.4715(7) 0.7218(5) 0.5831(4) 0.028(2) Uani 1.00 d . . .
C(20) C 0.4291(7) 0.6393(5) 0.6093(4) 0.030(2) Uani 1.00 d . . .
C(21) C 0.3646(7) 0.5376(5) 0.5439(4) 0.029(2) Uani 1.00 d . . .
C(22) C 0.3406(6) 0.5191(5) 0.4531(4) 0.019(1) Uani 1.00 d . . .
C(23) C 0.2599(6) 0.4112(5) 0.3759(4) 0.018(1) Uani 1.00 d . . .
C(24) C 0.2158(7) 0.3228(5) 0.3922(4) 0.025(1) Uani 1.00 d . . .
C(25) C 0.1164(6) 0.2188(5) 0.3283(4) 0.025(2) Uani 1.00 d . . .
C(26) C 0.0993(8) 0.1291(6) 0.3565(5) 0.037(2) Uani 1.00 d . . .
C(27) C -0.1404(7) 0.4031(6) 0.2684(5) 0.033(2) Uani 1.00 d . . .
C(28) C 0.0504(8) 0.1250(5) 0.0510(5) 0.034(2) Uani 1.00 d . . .
C(29) C 0.8709(9) 0.8051(9) 0.3789(8) 0.063(3) Uani 1.00 d . . .
C(30) C 0.430(1) 1.1880(8) 0.1191(7) 0.060(3) Uani 1.00 d . . .
C(31) C 0.688(1) 1.0759(10) 0.218(1) 0.090(4) Uani 1.00 d . . .
C(32) C 0.718(1) 1.1083(8) 0.3180(9) 0.068(3) Uani 1.00 d . . .
C(33) C 0.863(2) 1.264(2) 0.455(1) 0.122(8) Uani 1.00 d . . .
C(34) C 0.946(1) 1.369(1) 0.5009(8) 0.085(4) Uani 1.00 d . . .
H(1) H -0.3434 0.0946 -0.0427 0.0421 Uiso 1.00 calc . . .
H(2) H -0.3900 0.1755 0.0125 0.0421 Uiso 1.00 calc . . .
H(3) H -0.3451 0.1850 -0.0697 0.0421 Uiso 1.00 calc . . .
H(4) H -0.1238 0.3055 -0.0437 0.0288 Uiso 1.00 calc . . .
H(5) H 0.0210 0.3527 -0.1071 0.0320 Uiso 1.00 calc . . .
H(6) H 0.1917 0.4323 -0.1624 0.0346 Uiso 1.00 calc . . .
H(7) H 0.4089 0.5676 -0.0584 0.0348 Uiso 1.00 calc . . .
H(8) H 0.5850 0.6868 0.0431 0.0300 Uiso 1.00 calc . . .
H(9) H 0.8009 0.8093 0.0720 0.0609 Uiso 1.00 calc . . .
H(10) H 0.9068 0.8641 0.1691 0.0609 Uiso 1.00 calc . . .
H(11) H 0.8308 0.9230 0.1359 0.0609 Uiso 1.00 calc . . .
H(12) H 0.8272 1.1001 0.5771 0.0430 Uiso 1.00 calc . . .
H(13) H 0.6997 1.1223 0.5523 0.0430 Uiso 1.00 calc . . .
H(14) H 0.7131 1.0739 0.6218 0.0430 Uiso 1.00 calc . . .
H(15) H 0.5812 0.9014 0.5758 0.0285 Uiso 1.00 calc . . .
H(16) H 0.5175 0.7933 0.6272 0.0318 Uiso 1.00 calc . . .
H(17) H 0.4445 0.6537 0.6715 0.0362 Uiso 1.00 calc . . .
H(18) H 0.3349 0.4795 0.5603 0.0341 Uiso 1.00 calc . . .
H(19) H 0.2553 0.3312 0.4515 0.0296 Uiso 1.00 calc . . .
H(20) H 0.1609 0.1563 0.4159 0.0432 Uiso 1.00 calc . . .
H(21) H 0.1196 0.0790 0.3155 0.0432 Uiso 1.00 calc . . .
H(22) H 0.0064 0.0965 0.3552 0.0432 Uiso 1.00 calc . . .
H(23) H -0.0167 0.3695 0.3521 0.0367 Uiso 1.00 calc . . .
H(24) H -0.0989 0.4595 0.2522 0.0398 Uiso 1.00 calc . . .
H(25) H -0.1709 0.4269 0.3181 0.0398 Uiso 1.00 calc . . .
H(26) H -0.2173 0.3468 0.2181 0.0398 Uiso 1.00 calc . . .
H(27) H 0.2392 0.2512 0.1232 0.0273 Uiso 1.00 calc . . .
H(28) H -0.0335 0.1176 0.0151 0.0411 Uiso 1.00 calc . . .
H(29) H 0.0314 0.0847 0.0854 0.0411 Uiso 1.00 calc . . .
H(30) H 0.0986 0.1002 0.0125 0.0411 Uiso 1.00 calc . . .
H(31) H 0.3595 0.7828 0.2020 0.0328 Uiso 1.00 calc . . .
H(32) H 0.4038 0.8847 0.2886 0.0328 Uiso 1.00 calc . . .
H(33) H 0.7091 0.7373 0.4072 0.0273 Uiso 1.00 calc . . .
H(34) H 0.9186 0.8801 0.4101 0.0778 Uiso 1.00 calc . . .
H(35) H 0.8757 0.7832 0.3197 0.0778 Uiso 1.00 calc . . .
H(36) H 0.9131 0.7747 0.4112 0.0778 Uiso 1.00 calc . . .
H(37) H 0.2659 1.1613 0.1745 0.0273 Uiso 1.00 calc . . .
H(38) H 0.4100 1.2146 0.0758 0.0697 Uiso 1.00 calc . . .
H(39) H 0.4016 1.1139 0.0886 0.0697 Uiso 1.00 calc . . .
H(40) H 0.5268 1.2224 0.1507 0.0697 Uiso 1.00 calc . . .
H(41) H 0.6216 1.0033 0.1851 0.1045 Uiso 1.00 calc . . .
H(42) H 0.6489 1.1180 0.1995 0.1045 Uiso 1.00 calc . . .
H(43) H 0.7699 1.0854 0.2025 0.1045 Uiso 1.00 calc . . .
H(44) H 0.6354 1.0992 0.3328 0.0848 Uiso 1.00 calc . . .
H(45) H 0.7564 1.0666 0.3358 0.0848 Uiso 1.00 calc . . .
H(46) H 0.7813 1.2486 0.4691 0.1336 Uiso 1.00 calc . . .
H(47) H 0.9114 1.2273 0.4706 0.1336 Uiso 1.00 calc . . .
H(48) H 0.8962 1.4079 0.4918 0.0992 Uiso 1.00 calc . . .
H(49) H 0.9768 1.3850 0.5640 0.0992 Uiso 1.00 calc . . .
H(50) H 1.0250 1.3885 0.4816 0.0992 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Yb Yb -0.385 5.549
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) Yb O(3) 124.0(1) . . . yes
O(2) Yb O(6) 149.9(1) . . . yes
O(2) Yb O(7) 65.7(1) . . . yes
O(2) Yb O(9) 75.6(1) . . . yes
O(2) Yb O(10) 79.2(1) . . . yes
O(2) Yb O(12) 86.3(1) . . . yes
O(2) Yb O(13) 132.5(1) . . . yes
O(2) Yb N(1) 62.7(1) . . . yes
O(2) Yb N(2) 118.3(1) . . . yes
O(3) Yb O(6) 64.2(1) . . . yes
O(3) Yb O(7) 149.8(1) . . . yes
O(3) Yb O(9) 124.9(1) . . . yes
O(3) Yb O(10) 78.5(1) . . . yes
O(3) Yb O(12) 75.8(1) . . . yes
O(3) Yb O(13) 72.1(1) . . . yes
O(3) Yb N(1) 61.5(1) . . . yes
O(3) Yb N(2) 117.7(1) . . . yes
O(6) Yb O(7) 123.8(1) . . . yes
O(6) Yb O(9) 77.1(1) . . . yes
O(6) Yb O(10) 74.3(1) . . . yes
O(6) Yb O(12) 122.9(1) . . . yes
O(6) Yb O(13) 77.0(1) . . . yes
O(6) Yb N(1) 119.1(1) . . . yes
O(6) Yb N(2) 61.4(1) . . . yes
O(7) Yb O(9) 84.3(1) . . . yes
O(7) Yb O(10) 130.9(1) . . . yes
O(7) Yb O(12) 76.6(1) . . . yes
O(7) Yb O(13) 81.4(1) . . . yes
O(7) Yb N(1) 116.9(1) . . . yes
O(7) Yb N(2) 62.5(1) . . . yes
O(9) Yb O(10) 53.3(1) . . . yes
O(9) Yb O(12) 157.9(1) . . . yes
O(9) Yb O(13) 136.1(1) . . . yes
O(9) Yb N(1) 114.1(1) . . . yes
O(9) Yb N(2) 68.1(2) . . . yes
O(10) Yb O(12) 135.9(1) . . . yes
O(10) Yb O(13) 145.6(1) . . . yes
O(10) Yb N(1) 69.9(1) . . . yes
O(10) Yb N(2) 112.2(2) . . . yes
O(12) Yb O(13) 52.0(1) . . . yes
O(12) Yb N(1) 66.5(1) . . . yes
O(12) Yb N(2) 111.3(1) . . . yes
O(13) Yb N(1) 109.4(2) . . . yes
O(13) Yb N(2) 68.4(2) . . . yes
N(1) Yb N(2) 177.7(2) . . . yes
O(1) Ni(1) O(2) 92.7(2) . . . yes
O(1) Ni(1) O(7) 169.8(2) . . . yes
O(1) Ni(1) O(8) 96.2(2) . . . yes
O(1) Ni(1) O(18) 86.2(2) . . . yes
O(1) Ni(1) O(19) 92.7(2) . . . yes
O(2) Ni(1) O(7) 79.5(2) . . . yes
O(2) Ni(1) O(8) 168.9(2) . . . yes
O(2) Ni(1) O(18) 96.9(2) . . . yes
O(2) Ni(1) O(19) 86.4(2) . . . yes
O(7) Ni(1) O(8) 92.4(2) . . . yes
O(7) Ni(1) O(18) 88.3(2) . . . yes
O(7) Ni(1) O(19) 93.2(2) . . . yes
O(8) Ni(1) O(18) 90.3(2) . . . yes
O(8) Ni(1) O(19) 86.6(2) . . . yes
O(18) Ni(1) O(19) 176.6(2) . . . yes
O(3) Ni(2) O(4) 93.0(2) . . . yes
O(3) Ni(2) O(5) 172.9(2) . . . yes
O(3) Ni(2) O(6) 79.8(2) . . . yes
O(3) Ni(2) O(20) 85.9(2) . . . yes
O(3) Ni(2) O(21) 91.5(2) . . . yes
O(4) Ni(2) O(5) 93.8(2) . . . yes
O(4) Ni(2) O(6) 169.0(2) . . . yes
O(4) Ni(2) O(20) 94.9(2) . . . yes
O(4) Ni(2) O(21) 88.1(2) . . . yes
O(5) Ni(2) O(6) 93.8(2) . . . yes
O(5) Ni(2) O(20) 91.5(2) . . . yes
O(5) Ni(2) O(21) 90.7(2) . . . yes
O(6) Ni(2) O(20) 92.9(2) . . . yes
O(6) Ni(2) O(21) 83.8(2) . . . yes
O(20) Ni(2) O(21) 176.1(2) . . . yes
Ni(1) O(1) C(2) 123.2(4) . . . yes
Yb O(2) Ni(1) 107.3(2) . . . yes
Yb O(2) C(4) 128.7(3) . . . yes
Ni(1) O(2) C(4) 115.4(3) . . . yes
Yb O(3) Ni(2) 108.4(2) . . . yes
Yb O(3) C(10) 128.4(4) . . . yes
Ni(2) O(3) C(10) 120.0(4) . . . yes
Ni(2) O(4) C(12) 124.3(4) . . . yes
Ni(2) O(5) C(15) 123.1(4) . . . yes
Yb O(6) Ni(2) 107.6(2) . . . yes
Yb O(6) C(17) 129.2(4) . . . yes
Ni(2) O(6) C(17) 118.3(4) . . . yes
Yb O(7) Ni(1) 107.5(2) . . . yes
Yb O(7) C(23) 129.4(4) . . . yes
Ni(1) O(7) C(23) 115.7(3) . . . yes
Ni(1) O(8) C(25) 123.5(4) . . . yes
Yb O(9) N(3) 96.3(3) . . . yes
Yb O(10) N(3) 95.2(3) . . . yes
Yb O(12) N(4) 94.1(3) . . . yes
Yb O(13) N(4) 97.2(3) . . . yes
Ni(1) O(18) C(27) 121.9(4) . . . yes
Ni(1) O(19) C(28) 115.3(4) . . . yes
Ni(2) O(21) C(29) 124.8(5) . . . yes
C(32) O(23) C(33) 104(1) . . . yes
Yb N(1) C(5) 119.3(4) . . . yes
Yb N(1) C(9) 121.4(4) . . . yes
C(5) N(1) C(9) 119.1(5) . . . yes
Yb N(2) C(18) 121.8(4) . . . yes
Yb N(2) C(22) 120.5(4) . . . yes
C(18) N(2) C(22) 117.5(5) . . . yes
O(9) N(3) O(10) 115.2(5) . . . yes
O(9) N(3) O(11) 122.0(5) . . . yes
O(10) N(3) O(11) 122.8(5) . . . yes
O(12) N(4) O(13) 116.3(5) . . . yes
O(12) N(4) O(14) 121.9(6) . . . yes
O(13) N(4) O(14) 121.8(6) . . . yes
O(15) N(5) O(16) 121.0(6) . . . yes
O(15) N(5) O(17) 119.4(6) . . . yes
O(16) N(5) O(17) 119.6(6) . . . yes
O(1) C(2) C(1) 116.8(5) . . . yes
O(1) C(2) C(3) 125.0(5) . . . yes
C(1) C(2) C(3) 118.1(5) . . . yes
C(2) C(3) C(4) 124.8(5) . . . yes
O(2) C(4) C(3) 126.2(5) . . . yes
O(2) C(4) C(5) 113.9(5) . . . yes
C(3) C(4) C(5) 119.8(5) . . . yes
N(1) C(5) C(4) 115.2(5) . . . yes
N(1) C(5) C(6) 121.0(5) . . . yes
C(4) C(5) C(6) 123.7(5) . . . yes
C(5) C(6) C(7) 119.6(5) . . . yes
C(6) C(7) C(8) 119.0(5) . . . yes
C(7) C(8) C(9) 118.6(6) . . . yes
N(1) C(9) C(8) 122.7(5) . . . yes
N(1) C(9) C(10) 113.0(5) . . . yes
C(8) C(9) C(10) 124.3(5) . . . yes
O(3) C(10) C(9) 114.6(5) . . . yes
O(3) C(10) C(11) 125.5(6) . . . yes
C(9) C(10) C(11) 119.9(5) . . . yes
C(10) C(11) C(12) 125.5(6) . . . yes
O(4) C(12) C(11) 124.7(6) . . . yes
O(4) C(12) C(13) 118.2(6) . . . yes
C(11) C(12) C(13) 117.1(6) . . . yes
O(5) C(15) C(14) 117.6(6) . . . yes
O(5) C(15) C(16) 125.4(5) . . . yes
C(14) C(15) C(16) 117.0(6) . . . yes
C(15) C(16) C(17) 126.1(6) . . . yes
O(6) C(17) C(16) 126.7(5) . . . yes
O(6) C(17) C(18) 114.3(5) . . . yes
C(16) C(17) C(18) 119.0(5) . . . yes
N(2) C(18) C(17) 112.7(5) . . . yes
N(2) C(18) C(19) 122.7(6) . . . yes
C(17) C(18) C(19) 124.4(5) . . . yes
C(18) C(19) C(20) 118.9(6) . . . yes
C(19) C(20) C(21) 118.8(5) . . . yes
C(20) C(21) C(22) 119.7(6) . . . yes
N(2) C(22) C(21) 122.3(5) . . . yes
N(2) C(22) C(23) 113.8(5) . . . yes
C(21) C(22) C(23) 123.8(5) . . . yes
O(7) C(23) C(22) 113.7(5) . . . yes
O(7) C(23) C(24) 125.6(6) . . . yes
C(22) C(23) C(24) 120.6(5) . . . yes
C(23) C(24) C(25) 126.4(5) . . . yes
O(8) C(25) C(24) 124.8(5) . . . yes
O(8) C(25) C(26) 117.8(6) . . . yes
C(24) C(25) C(26) 117.5(5) . . . yes
O(23) C(32) C(31) 105.3(8) . . . yes
O(23) C(33) C(34) 109(1) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O(2) 2.389(4) . . yes
Yb O(3) 2.417(4) . . yes
Yb O(6) 2.434(4) . . yes
Yb O(7) 2.373(4) . . yes
Yb O(9) 2.405(5) . . yes
Yb O(10) 2.426(4) . . yes
Yb O(12) 2.498(5) . . yes
Yb O(13) 2.433(4) . . yes
Yb N(1) 2.581(5) . . yes
Yb N(2) 2.577(5) . . yes
Ni(1) O(1) 2.012(4) . . yes
Ni(1) O(2) 2.017(4) . . yes
Ni(1) O(7) 2.027(4) . . yes
Ni(1) O(8) 2.014(4) . . yes
Ni(1) O(18) 2.078(5) . . yes
Ni(1) O(19) 2.092(5) . . yes
Ni(2) O(3) 2.009(4) . . yes
Ni(2) O(4) 1.991(5) . . yes
Ni(2) O(5) 1.993(4) . . yes
Ni(2) O(6) 2.013(4) . . yes
Ni(2) O(20) 2.082(4) . . yes
Ni(2) O(21) 2.136(4) . . yes
O(1) C(2) 1.260(7) . . yes
O(2) C(4) 1.309(6) . . yes
O(3) C(10) 1.298(7) . . yes
O(4) C(12) 1.254(8) . . yes
O(5) C(15) 1.261(8) . . yes
O(6) C(17) 1.298(7) . . yes
O(7) C(23) 1.317(6) . . yes
O(8) C(25) 1.245(7) . . yes
O(9) N(3) 1.281(6) . . yes
O(10) N(3) 1.286(7) . . yes
O(11) N(3) 1.211(7) . . yes
O(12) N(4) 1.275(7) . . yes
O(13) N(4) 1.273(7) . . yes
O(14) N(4) 1.218(7) . . yes
O(15) N(5) 1.222(8) . . yes
O(16) N(5) 1.249(8) . . yes
O(17) N(5) 1.255(8) . . yes
O(18) C(27) 1.421(8) . . yes
O(19) C(28) 1.449(8) . . yes
O(21) C(29) 1.429(10) . . yes
O(22) C(30) 1.43(1) . . yes
O(23) C(32) 1.70(2) . . yes
O(23) C(33) 1.31(2) . . yes
N(1) C(5) 1.346(7) . . yes
N(1) C(9) 1.335(8) . . yes
N(2) C(18) 1.359(8) . . yes
N(2) C(22) 1.342(7) . . yes
C(1) C(2) 1.523(8) . . yes
C(2) C(3) 1.432(9) . . yes
C(3) C(4) 1.379(8) . . yes
C(4) C(5) 1.484(8) . . yes
C(5) C(6) 1.407(8) . . yes
C(6) C(7) 1.368(9) . . yes
C(7) C(8) 1.392(9) . . yes
C(8) C(9) 1.386(8) . . yes
C(9) C(10) 1.497(8) . . yes
C(10) C(11) 1.364(8) . . yes
C(11) C(12) 1.454(9) . . yes
C(12) C(13) 1.483(10) . . yes
C(14) C(15) 1.504(9) . . yes
C(15) C(16) 1.430(8) . . yes
C(16) C(17) 1.372(8) . . yes
C(17) C(18) 1.499(8) . . yes
C(18) C(19) 1.381(8) . . yes
C(19) C(20) 1.386(9) . . yes
C(20) C(21) 1.368(9) . . yes
C(21) C(22) 1.392(8) . . yes
C(22) C(23) 1.503(8) . . yes
C(23) C(24) 1.364(8) . . yes
C(24) C(25) 1.429(9) . . yes
C(25) C(26) 1.513(9) . . yes
C(31) C(32) 1.50(2) . . yes
C(33) C(34) 1.36(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Yb N(1) 2.581(5) . . ?
Yb N(2) 2.577(5) . . ?
O(1) C(31) 3.47(1) . 1_445 ?
O(4) C(32) 3.44(1) . . ?
O(4) C(31) 3.47(1) . . ?
O(5) C(32) 3.14(1) . . ?
O(8) O(23) 3.30(1) . 1_445 ?
O(8) C(31) 3.50(1) . 1_445 ?
O(9) C(34) 3.26(1) . 2_676 ?
O(10) C(6) 3.443(7) . 2_565 ?
O(10) O(15) 3.478(7) . . ?
O(11) C(14) 3.182(8) . 2_676 ?
O(11) C(7) 3.228(8) . 2_565 ?
O(11) C(6) 3.248(7) . 2_565 ?
O(11) C(29) 3.29(1) . 1_455 ?
O(11) O(15) 3.415(7) . . ?
O(12) O(22) 3.358(7) . 1_545 ?
O(13) C(21) 3.319(7) . 2_666 ?
O(14) C(27) 3.004(8) . 1_655 ?
O(14) C(8) 3.308(8) . 2_665 ?
O(14) C(7) 3.316(8) . 2_665 ?
O(14) C(20) 3.491(8) . 2_666 ?
O(14) C(30) 3.56(1) . 1_545 ?
O(15) O(20) 3.039(8) . . ?
O(15) C(3) 3.451(9) . 2_565 ?
O(15) C(14) 3.566(9) . 2_676 ?
O(16) O(20) 2.769(7) . . ?
O(16) C(32) 3.34(1) . . ?
O(16) C(31) 3.43(1) . . ?
O(16) O(22) 3.469(7) . . ?
O(16) C(16) 3.486(8) . 2_676 ?
O(16) C(19) 3.515(8) . 2_676 ?
O(17) O(22) 2.736(8) . . ?
O(17) C(26) 3.44(1) . 1_565 ?
O(17) C(30) 3.45(1) . . ?
O(17) C(28) 3.470(9) . 1_565 ?
O(17) C(28) 3.578(9) . 2_565 ?
O(18) O(23) 2.704(10) . 1_445 ?
O(18) C(34) 3.45(1) . 1_445 ?
O(19) O(22) 2.701(7) . 1_545 ?
O(19) C(30) 3.49(1) . 1_545 ?
O(20) N(5) 3.268(7) . . ?
O(22) C(28) 3.186(9) . 1_565 ?
O(22) C(20) 3.302(8) . 2_676 ?
O(22) N(5) 3.525(8) . . ?
O(23) C(25) 3.32(1) . 1_665 ?
O(23) C(27) 3.33(1) . 1_665 ?
N(3) C(14) 3.554(9) . 2_676 ?
N(3) C(6) 3.570(7) . 2_565 ?
N(5) C(1) 3.570(10) . 2_565 ?
C(21) C(22) 3.585(9) . 2_666 ?
C(28) C(28) 3.21(1) . 2_555 ?
