#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325515.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_4325515
loop_
_publ_author_name
'Traian D. Pasatoiu'
'Jean-Pascal Sutter'
'Augustin M. Madalan'
'Fatima Zohra Chiboub Fellah'
'Carine Duhayon'
'Marius Andruh'
_publ_contact_author_email       'jean-pascal.sutter@lcc-toulouse.fr '
_publ_contact_author_fax         '(33) 5 61 55 30 03'
_publ_contact_author_name        'JP Sutter'
_publ_contact_author_phone       '(33) 5 61 33 31 57'
_publ_section_title
;
 Preparation, Crystal Structures, and Magnetic Features for a Series of
 Dinuclear [NiIILnIII] Schiff-Base Complexes: Evidence for Slow Relaxation
 of the Magnetization for the DyIII Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5890
_journal_page_last               5898
_journal_paper_doi               10.1021/ic2004276
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C38 H50 N6 Ni2 O20 Yb2, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C38 H58 N8 Ni2 O30 Yb2'
_chemical_formula_weight         1570.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             09-10-06
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 108.659(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1489(4)
_cell_length_b                   17.1833(7)
_cell_length_c                   15.3045(7)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    180
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     2777.9(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46840
_diffrn_reflns_theta_full        29.120
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_min         1.838
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.100
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       planar
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.06
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000994
_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: 
 0.316 0.105 0.123 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0578
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0318
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9116
_reflns_number_total             12599
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0307
_oxford_reflns_number_all        12575
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'jps0920_0m in P2(1)/c'
_cod_data_source_file            ic2004276_si_011.cif
_cod_data_source_block           cpd13
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4325515
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
N1 n 0.8927(2) 0.15851(17) 0.29460(18) 0.0325 1.0000 Uani .
N2 n 0.9305(2) -0.01805(19) 0.33900(17) 0.0342 1.0000 Uani .
N3 n 0.3395(3) 0.02850(16) 0.2250(2) 0.0363 1.0000 Uani .
N4 n 0.9636(3) 0.1695(2) 0.0319(2) 0.0440 1.0000 Uani .
O1 O 0.4233(2) 0.15497(13) 0.07796(17) 0.0324 1.0000 Uani .
O2 O 0.64418(19) 0.11413(11) 0.17979(15) 0.0270 1.0000 Uani .
O3 O 0.66859(18) -0.02979(11) 0.22230(14) 0.0251 1.0000 Uani .
O4 O 0.4827(2) -0.11647(12) 0.13422(16) 0.0318 1.0000 Uani .
O5 O 0.38026(18) -0.00085(13) -0.02573(14) 0.0287 1.0000 Uani .
O6 O 0.4548(2) 0.05026(17) 0.25513(18) 0.0412 1.0000 Uani .
O7 O 0.2985(2) 0.00754(16) 0.14143(19) 0.0410 1.0000 Uani .
O8 O 0.2726(3) 0.02823(18) 0.2744(2) 0.0534 1.0000 Uani .
O9 O 0.7192(2) 0.06759(18) 0.37519(17) 0.0435 1.0000 Uani .
O10 O 0.85844(19) 0.03934(12) 0.15043(14) 0.0270 1.0000 Uani .
O11 O 0.9052(3) 0.18247(18) 0.0876(2) 0.0513 1.0000 Uani .
O12 O 1.0134(4) 0.1061(2) 0.0310(3) 0.0664 1.0000 Uani .
O13 O 0.9723(4) 0.2220(2) -0.0212(3) 0.0775 1.0000 Uani .
O14 O 0.9573(3) 0.06389(17) 0.8428(2) 0.0501 1.0000 Uani .
O15 O 0.7755(4) 0.32588(19) 0.0101(2) 0.0659 1.0000 Uani .
C1 C 0.2957(3) 0.1751(2) 0.0209(3) 0.0419 1.0000 Uani .
C2 C 0.5045(3) 0.21551(16) 0.1160(2) 0.0293 1.0000 Uani .
C3 C 0.4761(4) 0.2937(2) 0.1026(3) 0.0443 1.0000 Uani .
C4 C 0.5691(5) 0.3483(2) 0.1455(3) 0.0553 1.0000 Uani .
C5 C 0.6862(4) 0.32509(19) 0.1993(3) 0.0443 1.0000 Uani .
C6 C 0.7177(3) 0.24513(17) 0.2141(2) 0.0316 1.0000 Uani .
C7 C 0.6253(3) 0.18985(16) 0.1718(2) 0.0259 1.0000 Uani .
C8 C 0.8467(3) 0.22621(19) 0.2698(2) 0.0333 1.0000 Uani .
C9 C 1.0293(3) 0.1534(2) 0.3456(3) 0.0425 1.0000 Uani .
C10 C 1.0580(4) 0.0951(3) 0.4224(3) 0.0522 1.0000 Uani .
C11 C 1.0581(3) 0.0112(3) 0.3928(3) 0.0459 1.0000 Uani .
C12 C 0.9183(3) -0.0920(2) 0.3354(2) 0.0380 1.0000 Uani .
C13 C 0.8072(3) -0.1377(2) 0.2842(2) 0.0354 1.0000 Uani .
C14 C 0.8193(4) -0.2193(2) 0.2874(3) 0.0515 1.0000 Uani .
C15 C 0.7218(5) -0.2663(2) 0.2426(4) 0.0564 1.0000 Uani .
C16 C 0.6054(4) -0.23521(19) 0.1901(3) 0.0445 1.0000 Uani .
C17 C 0.5916(3) -0.15553(17) 0.1852(2) 0.0304 1.0000 Uani .
C18 C 0.6910(3) -0.10504(16) 0.23157(19) 0.0259 1.0000 Uani .
C19 C 0.3754(4) -0.1627(2) 0.0829(3) 0.0428 1.0000 Uani .
Yb1 Yb 0.500645(10) 0.022067(7) 0.113401(8) 0.0223 1.0000 Uani .
Ni1 Ni 0.79543(3) 0.05706(2) 0.26533(2) 0.0235 1.0000 Uani .
H13 H 0.2492 0.1283 0.0009 0.0605 1.0000 Uiso R
H12 H 0.2992 0.2038 -0.0310 0.0610 1.0000 Uiso R
H11 H 0.2564 0.2058 0.0559 0.0610 1.0000 Uiso R
H31 H 0.3964 0.3090 0.0646 0.0539 1.0000 Uiso R
H41 H 0.5499 0.4012 0.1371 0.0678 1.0000 Uiso R
H51 H 0.7476 0.3625 0.2270 0.0539 1.0000 Uiso R
H81 H 0.9028 0.2681 0.2894 0.0409 1.0000 Uiso R
H92 H 1.0591 0.2040 0.3708 0.0512 1.0000 Uiso R
H91 H 1.0728 0.1377 0.3031 0.0506 1.0000 Uiso R
H102 H 0.9957 0.1007 0.4546 0.0597 1.0000 Uiso R
H112 H 1.0910 -0.0210 0.4480 0.0531 1.0000 Uiso R
H111 H 1.1121 0.0059 0.3548 0.0530 1.0000 Uiso R
H121 H 0.9888 -0.1210 0.3687 0.0459 1.0000 Uiso R
H141 H 0.8963 -0.2404 0.3221 0.0650 1.0000 Uiso R
H151 H 0.7324 -0.3197 0.2469 0.0741 1.0000 Uiso R
H161 H 0.5377 -0.2675 0.1593 0.0582 1.0000 Uiso R
H191 H 0.3068 -0.1287 0.0517 0.0651 1.0000 Uiso R
H193 H 0.3971 -0.1935 0.0377 0.0648 1.0000 Uiso R
H192 H 0.3497 -0.1956 0.1237 0.0648 1.0000 Uiso R
H4 H 0.9169 0.0084 0.1600 0.0404 1.0000 Uiso R
H7 H 0.9719 0.0825 0.8951 0.0739 1.0000 Uiso R
H3 H 0.8792 0.0803 0.1325 0.0405 1.0000 Uiso R
H6 H 0.8958 0.0349 0.8336 0.0740 1.0000 Uiso R
H2 H 0.6439 0.0594 0.3622 0.0669 1.0000 Uiso R
H1 H 0.7325 0.1032 0.4123 0.0668 1.0000 Uiso R
H101 H 1.1409 0.1064 0.4653 0.0599 1.0000 Uiso R
H8 H 0.8136 0.2845 0.0243 0.0960 1.0000 Uiso R
H5 H 0.3046 -0.0068 -0.0538 0.0436 1.0000 Uiso R
H9 H 0.7340 0.3315 0.0442 0.0972 1.0000 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 0.0033 0.0016 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 0.0061 0.0033 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'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 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'
Yb -0.3850 5.5486 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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 . N1 C9 . 117.3(3) yes
C8 . N1 Ni1 . 125.6(2) yes
C9 . N1 Ni1 . 117.1(2) yes
C11 . N2 C12 . 115.5(3) yes
C11 . N2 Ni1 . 120.1(3) yes
C12 . N2 Ni1 . 124.0(2) yes
O6 . N3 O7 . 116.4(3) yes
O6 . N3 O8 . 121.5(3) yes
O7 . N3 O8 . 122.1(3) yes
O11 . N4 O12 . 120.2(3) yes
O11 . N4 O13 . 119.1(4) yes
O12 . N4 O13 . 120.7(4) yes
C1 . O1 C2 . 117.3(3) yes
C1 . O1 Yb1 . 124.4(2) yes
C2 . O1 Yb1 . 118.32(18) yes
C7 . O2 Yb1 . 125.70(18) yes
C7 . O2 Ni1 . 127.81(18) yes
Yb1 . O2 Ni1 . 106.04(8) yes
C18 . O3 Yb1 . 123.52(18) yes
C18 . O3 Ni1 . 127.09(18) yes
Yb1 . O3 Ni1 . 106.19(8) yes
C17 . O4 C19 . 117.6(3) yes
C17 . O4 Yb1 . 117.08(17) yes
C19 . O4 Yb1 . 124.1(2) yes
Yb1 2_655 O5 Yb1 . 109.01(8) yes
Yb1 2_655 O5 H5 . 112.3 no
Yb1 . O5 H5 . 138.5 no
N3 . O6 Yb1 . 95.4(2) yes
N3 . O7 Yb1 . 95.37(18) yes
Ni1 . O9 H2 . 115.9 no
Ni1 . O9 H1 . 125.9 no
H2 . O9 H1 . 104.2 no
Ni1 . O10 H4 . 113.8 no
Ni1 . O10 H3 . 111.2 no
H4 . O10 H3 . 109.0 no
H7 . O14 H6 . 107.2 no
H8 . O15 H9 . 106.7 no
O1 . C1 H13 . 108.7 no
O1 . C1 H12 . 109.4 no
H13 . C1 H12 . 109.5 no
O1 . C1 H11 . 109.4 no
H13 . C1 H11 . 110.3 no
H12 . C1 H11 . 109.5 no
O1 . C2 C3 . 125.6(3) yes
O1 . C2 C7 . 112.9(2) yes
C3 . C2 C7 . 121.5(3) yes
C2 . C3 C4 . 118.9(4) yes
C2 . C3 H31 . 119.7 no
C4 . C3 H31 . 121.4 no
C3 . C4 C5 . 120.8(3) yes
C3 . C4 H41 . 119.1 no
C5 . C4 H41 . 120.1 no
C4 . C5 C6 . 121.4(3) yes
C4 . C5 H51 . 119.5 no
C6 . C5 H51 . 119.1 no
C5 . C6 C7 . 118.4(3) yes
C5 . C6 C8 . 117.2(3) yes
C7 . C6 C8 . 124.3(3) yes
C2 . C7 C6 . 119.1(3) yes
C2 . C7 O2 . 117.2(2) yes
C6 . C7 O2 . 123.8(3) yes
C6 . C8 N1 . 127.2(3) yes
C6 . C8 H81 . 116.7 no
N1 . C8 H81 . 116.1 no
N1 . C9 C10 . 112.3(3) yes
N1 . C9 H92 . 108.9 no
C10 . C9 H92 . 109.1 no
N1 . C9 H91 . 108.5 no
C10 . C9 H91 . 108.2 no
H92 . C9 H91 . 109.8 no
C9 . C10 C11 . 115.0(3) yes
C9 . C10 H102 . 108.8 no
C11 . C10 H102 . 108.2 no
C9 . C10 H101 . 108.4 no
C11 . C10 H101 . 107.7 no
H102 . C10 H101 . 108.6 no
C10 . C11 N2 . 113.4(3) yes
C10 . C11 H112 . 108.4 no
N2 . C11 H112 . 108.4 no
C10 . C11 H111 . 109.3 no
N2 . C11 H111 . 107.8 no
H112 . C11 H111 . 109.5 no
N2 . C12 C13 . 128.1(3) yes
N2 . C12 H121 . 116.6 no
C13 . C12 H121 . 115.3 no
C12 . C13 C14 . 117.4(3) yes
C12 . C13 C18 . 124.1(3) yes
C14 . C13 C18 . 118.6(4) yes
C13 . C14 C15 . 121.7(4) yes
C13 . C14 H141 . 118.2 no
C15 . C14 H141 . 120.2 no
C14 . C15 C16 . 120.8(3) yes
C14 . C15 H151 . 119.5 no
C16 . C15 H151 . 119.7 no
C15 . C16 C17 . 118.6(4) yes
C15 . C16 H161 . 121.1 no
C17 . C16 H161 . 120.3 no
O4 . C17 C16 . 125.0(3) yes
O4 . C17 C18 . 113.0(2) yes
C16 . C17 C18 . 122.0(3) yes
C17 . C18 C13 . 118.4(3) yes
C17 . C18 O3 . 117.4(3) yes
C13 . C18 O3 . 124.2(3) yes
O4 . C19 H191 . 109.0 no
O4 . C19 H193 . 109.9 no
H191 . C19 H193 . 108.7 no
O4 . C19 H192 . 109.9 no
H191 . C19 H192 . 109.2 no
H193 . C19 H192 . 110.1 no
O1 . Yb1 O7 . 81.61(9) yes
O1 . Yb1 O6 . 81.46(9) yes
O7 . Yb1 O6 . 52.66(9) yes
O1 . Yb1 O4 . 155.81(8) yes
O7 . Yb1 O4 . 75.86(9) yes
O6 . Yb1 O4 . 91.64(9) yes
O1 . Yb1 O3 . 133.25(7) yes
O7 . Yb1 O3 . 115.18(8) yes
O6 . Yb1 O3 . 77.35(8) yes
O4 . Yb1 O3 . 66.28(7) yes
O1 . Yb1 O2 . 65.91(7) yes
O7 . Yb1 O2 . 123.84(9) yes
O6 . Yb1 O2 . 77.23(8) yes
O4 . Yb1 O2 . 135.23(7) yes
O3 . Yb1 O2 . 68.98(7) yes
O1 . Yb1 O5 2_655 105.01(8) yes
O7 . Yb1 O5 2_655 149.65(8) yes
O6 . Yb1 O5 2_655 156.59(8) yes
O4 . Yb1 O5 2_655 90.51(8) yes
O3 . Yb1 O5 2_655 82.23(8) yes
O1 . Yb1 O5 . 83.54(8) yes
O7 . Yb1 O5 . 80.61(8) yes
O6 . Yb1 O5 . 132.42(8) yes
O4 . Yb1 O5 . 84.20(8) yes
O3 . Yb1 O5 . 139.85(8) yes
O2 . Yb1 O5 2_655 84.89(8) yes
O2 . Yb1 O5 . 134.58(8) yes
O5 2_655 Yb1 O5 . 70.99(8) yes
O9 . Ni1 O10 . 174.90(9) yes
O9 . Ni1 N2 . 91.61(11) yes
O10 . Ni1 N2 . 89.17(9) yes
O9 . Ni1 O2 . 90.53(10) yes
O10 . Ni1 O2 . 87.80(8) yes
N2 . Ni1 O2 . 169.39(11) yes
O9 . Ni1 N1 . 94.20(11) yes
O10 . Ni1 N1 . 90.62(9) yes
N2 . Ni1 N1 . 100.06(12) yes
O2 . Ni1 N1 . 90.14(10) yes
O9 . Ni1 O3 . 84.55(9) yes
O10 . Ni1 O3 . 90.38(8) yes
N2 . Ni1 O3 . 91.66(10) yes
O2 . Ni1 O3 . 78.20(8) yes
N1 . Ni1 O3 . 168.25(10) yes
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
N1 C8 . 1.279(5) yes
N1 C9 . 1.474(4) yes
N1 Ni1 . 2.026(3) yes
N2 C11 . 1.484(4) yes
N2 C12 . 1.278(5) yes
N2 Ni1 . 2.029(3) yes
N3 O6 . 1.275(4) yes
N3 O7 . 1.265(4) yes
N3 O8 . 1.220(4) yes
N4 O11 . 1.248(4) yes
N4 O12 . 1.225(5) yes
N4 O13 . 1.238(4) yes
O1 C1 . 1.453(4) yes
O1 C2 . 1.380(4) yes
O1 Yb1 . 2.440(2) yes
O2 C7 . 1.317(3) yes
O2 Yb1 . 2.2484(19) yes
O2 Ni1 . 2.026(2) yes
O3 C18 . 1.316(3) yes
O3 Yb1 . 2.2541(19) yes
O3 Ni1 . 2.0160(19) yes
O4 C17 . 1.389(4) yes
O4 C19 . 1.441(4) yes
O4 Yb1 . 2.419(2) yes
O5 Yb1 2_655 2.199(2) yes
O5 Yb1 . 2.159(2) yes
O5 H5 . 0.821 no
O6 Yb1 . 2.431(3) yes
O7 Yb1 . 2.438(2) yes
O9 Ni1 . 2.120(2) yes
O9 H2 . 0.811 no
O9 H1 . 0.816 no
O10 Ni1 . 2.114(2) yes
O10 H4 . 0.817 no
O10 H3 . 0.815 no
O14 H7 . 0.828 no
O14 H6 . 0.822 no
O15 H8 . 0.822 no
O15 H9 . 0.806 no
C1 H13 . 0.952 no
C1 H12 . 0.947 no
C1 H11 . 0.953 no
C2 C3 . 1.380(4) yes
C2 C7 . 1.415(4) yes
C3 C4 . 1.397(6) yes
C3 H31 . 0.930 no
C4 C5 . 1.362(7) yes
C4 H41 . 0.933 no
C5 C6 . 1.418(5) yes
C5 H51 . 0.936 no
C6 C7 . 1.399(4) yes
C6 C8 . 1.455(5) yes
C8 H81 . 0.938 no
C9 C10 . 1.500(6) yes
C9 H92 . 0.965 no
C9 H91 . 0.966 no
C10 C11 . 1.512(7) yes
C10 H102 . 0.976 no
C10 H101 . 0.966 no
C11 H112 . 0.977 no
C11 H111 . 0.967 no
C12 C13 . 1.464(5) yes
C12 H121 . 0.933 no
C13 C14 . 1.408(5) yes
C13 C18 . 1.405(4) yes
C14 C15 . 1.353(7) yes
C14 H141 . 0.926 no
C15 C16 . 1.396(7) yes
C15 H151 . 0.924 no
C16 C17 . 1.377(4) yes
C16 H161 . 0.934 no
C17 C18 . 1.407(4) yes
C19 H191 . 0.960 no
C19 H193 . 0.961 no
C19 H192 . 0.952 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C9 H92 O13 4_555 124 0.97 2.51 3.158(5) yes
C11 H111 O8 1_655 164 0.97 2.50 3.444(5) yes
C14 H141 O11 3_745 172 0.93 2.57 3.491(5) yes
O10 H4 O14 2_756 169 0.82 1.88 2.691(5) yes
O14 H7 N4 1_556 163 0.83 2.60 3.397(5) yes
O14 H7 O12 1_556 169 0.83 2.02 2.838(5) yes
O10 H3 N4 . 157 0.82 2.56 3.322(5) yes
O10 H3 O11 . 172 0.82 1.94 2.750(5) yes
O10 H3 O12 . 130 0.82 2.52 3.108(5) yes
O14 H6 O7 2_656 153 0.82 2.43 3.184(5) yes
O14 H6 O8 2_656 147 0.82 2.33 3.058(5) yes
O9 H2 O6 . 149 0.81 2.22 2.948(5) yes
O9 H1 O15 4_555 172 0.82 1.87 2.679(5) yes
O15 H8 N4 . 162 0.82 2.57 3.359(5) yes
O15 H8 O11 . 168 0.82 2.10 2.911(5) yes
O15 H8 O13 . 134 0.82 2.36 2.984(5) yes
O5 H5 O10 2_655 162 0.82 2.02 2.813(5) yes
O15 H9 C5 . 156 0.81 2.60 3.349(5) yes
