#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/57/2215734.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_2215734
loop_
_publ_author_name
'Xia, Hai-Tao'
'Liu, Yu-Fen'
'Wang, Da-Qi'
'Yang, Shu-Ping'
_publ_section_title
Tetrakis(μ-naphthalene-1-acetato)bis[(naphthalene-1-acetato)(1,10-phenanthroline)ytterbium(III)]
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2795
_journal_page_last               m2796
_journal_paper_doi               10.1107/S1600536807051252
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Yb (C12 H9 O2)3 (C12 H8 N2)]2'
_chemical_formula_moiety         'C96 H70 N4 O12 Yb2'
_chemical_formula_sum            'C96 H70 N4 O12 Yb2'
_chemical_formula_weight         1817.64
_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                114.189(3)
_cell_angle_beta                 99.559(2)
_cell_angle_gamma                103.485(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3640(10)
_cell_length_b                   13.5622(12)
_cell_length_c                   13.5954(13)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.606
_cell_measurement_theta_min      2.573
_cell_volume                     1932.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9882
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0314
_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)+(0.0503P)²+2.6017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                5654
_reflns_number_total             6634
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2427.cif
_cod_data_source_block           I
_cod_database_code               2215734
_cod_database_fobs_code          2215734
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
Yb Yb1 0.881165(17) 0.512900(17) 0.575054(18) 0.02437(8) Uani d . 1
N N1 0.7210(4) 0.3782(4) 0.6034(4) 0.0326(10) Uani d . 1
N N2 0.7069(3) 0.5728(3) 0.5967(4) 0.0313(10) Uani d . 1
O O1 0.9257(3) 0.4061(3) 0.3906(3) 0.0307(8) Uani d . 1
O O2 0.7461(3) 0.3720(3) 0.3952(3) 0.0348(8) Uani d . 1
O O3 0.8872(3) 0.6166(3) 0.4798(3) 0.0306(8) Uani d . 1
O O4 1.0443(3) 0.6260(3) 0.4177(3) 0.0328(8) Uani d . 1
O O5 0.9358(3) 0.7207(3) 0.7312(3) 0.0434(9) Uani d . 1
O O6 0.9222(4) 0.5761(3) 0.7664(3) 0.0468(10) Uani d . 1
C C1 0.8185(4) 0.3510(4) 0.3426(4) 0.0293(11) Uani d . 1
C C2 0.7816(5) 0.2586(5) 0.2208(5) 0.0395(13) Uani d . 1
H H2A 0.8201 0.2907 0.1787 0.047 Uiso calc R 1
H H2B 0.8097 0.1969 0.2187 0.047 Uiso calc R 1
C C3 0.6525(5) 0.2077(5) 0.1606(5) 0.0414(13) Uani d . 1
C C4 0.6084(5) 0.2365(5) 0.0817(5) 0.0501(15) Uani d . 1
H H4 0.6583 0.2875 0.0662 0.060 Uiso calc R 1
C C5 0.4886(6) 0.1908(6) 0.0227(6) 0.0583(17) Uani d . 1
H H5 0.4609 0.2106 -0.0320 0.070 Uiso calc R 1
C C6 0.4150(6) 0.1196(6) 0.0447(6) 0.0612(18) Uani d . 1
H H6 0.3360 0.0920 0.0066 0.073 Uiso calc R 1
C C7 0.4547(5) 0.0851(5) 0.1252(5) 0.0495(15) Uani d . 1
C C8 0.5759(5) 0.1306(5) 0.1854(5) 0.0430(14) Uani d . 1
C C9 0.6130(6) 0.0960(5) 0.2662(5) 0.0510(15) Uani d . 1
H H9 0.6916 0.1236 0.3058 0.061 Uiso calc R 1
C C10 0.5366(6) 0.0233(6) 0.2872(6) 0.0618(18) Uani d . 1
H H10 0.5630 0.0022 0.3413 0.074 Uiso calc R 1
C C11 0.4184(7) -0.0201(6) 0.2284(7) 0.068(2) Uani d . 1
H H11 0.3668 -0.0698 0.2438 0.081 Uiso calc R 1
C C12 0.3784(6) 0.0087(6) 0.1501(6) 0.0640(19) Uani d . 1
H H12 0.2994 -0.0217 0.1114 0.077 Uiso calc R 1
C C13 0.9583(4) 0.6568(4) 0.4390(4) 0.0291(11) Uani d . 1
C C14 0.9367(5) 0.7477(4) 0.4082(5) 0.0351(12) Uani d . 1
H H14A 0.9074 0.7130 0.3267 0.042 Uiso calc R 1
H H14B 0.8759 0.7708 0.4386 0.042 Uiso calc R 1
C C15 1.0399(5) 0.8543(5) 0.4483(5) 0.0387(13) Uani d . 1
C C16 1.0819(5) 0.8814(5) 0.3720(6) 0.0466(15) Uani d . 1
H H16 1.0479 0.8319 0.2953 0.056 Uiso calc R 1
C C17 1.1764(6) 0.9835(5) 0.4076(6) 0.0535(17) Uani d . 1
H H17 1.2045 0.9992 0.3544 0.064 Uiso calc R 1
C C18 1.2249(6) 1.0567(5) 0.5175(6) 0.0549(17) Uani d . 1
H H18 1.2864 1.1232 0.5394 0.066 Uiso calc R 1
C C19 1.1854(5) 1.0361(5) 0.6013(6) 0.0482(15) Uani d . 1
C C20 1.0927(5) 0.9313(5) 0.5656(5) 0.0421(14) Uani d . 1
C C21 1.0537(6) 0.9120(5) 0.6493(5) 0.0492(15) Uani d . 1
H H21 0.9943 0.8443 0.6283 0.059 Uiso calc R 1
C C22 1.1008(6) 0.9901(6) 0.7611(6) 0.0605(18) Uani d . 1
H H22 1.0739 0.9748 0.8151 0.073 Uiso calc R 1
C C23 1.1890(7) 1.0925(6) 0.7941(7) 0.069(2) Uani d . 1
H H23 1.2194 1.1463 0.8701 0.083 Uiso calc R 1
C C24 1.2306(6) 1.1144(6) 0.7172(7) 0.0612(19) Uani d . 1
H H24 1.2905 1.1826 0.7410 0.073 Uiso calc R 1
C C25 0.9414(5) 0.6813(5) 0.7993(5) 0.0418(13) Uani d . 1
C C26 0.9737(7) 0.7631(5) 0.9259(5) 0.0581(18) Uani d . 1
H H26A 1.0468 0.8232 0.9475 0.070 Uiso calc R 1
H H26B 0.9146 0.7991 0.9392 0.070 Uiso calc R 1
C C27 0.9852(6) 0.7079(6) 0.9998(5) 0.0554(17) Uani d . 1
C C28 1.0934(7) 0.7158(6) 1.0531(6) 0.069(2) Uani d . 1
H H28 1.1588 0.7585 1.0450 0.083 Uiso calc R 1
C C29 1.1075(8) 0.6604(7) 1.1201(6) 0.073(2) Uani d . 1
H H29 1.1816 0.6647 1.1534 0.087 Uiso calc R 1
C C30 1.0150(8) 0.6021(6) 1.1356(6) 0.069(2) Uani d . 1
H H30 1.0258 0.5667 1.1805 0.083 Uiso calc R 1
C C31 0.9002(7) 0.5926(6) 1.0854(6) 0.0613(19) Uani d . 1
C C32 0.8846(6) 0.6445(5) 1.0150(5) 0.0537(16) Uani d . 1
C C33 0.7711(7) 0.6308(6) 0.9613(6) 0.066(2) Uani d . 1
H H33 0.7585 0.6624 0.9131 0.079 Uiso calc R 1
C C34 0.6784(8) 0.5703(7) 0.9804(7) 0.082(3) Uani d . 1
H H34 0.6029 0.5615 0.9455 0.099 Uiso calc R 1
C C35 0.6970(9) 0.5221(7) 1.0519(8) 0.088(3) Uani d . 1
H H35 0.6331 0.4814 1.0637 0.106 Uiso calc R 1
C C36 0.8016(9) 0.5324(7) 1.1029(7) 0.077(2) Uani d . 1
H H36 0.8112 0.5001 1.1508 0.092 Uiso calc R 1
C C37 0.7234(5) 0.2798(5) 0.5988(5) 0.0405(13) Uani d . 1
H H37 0.7830 0.2536 0.5772 0.049 Uiso calc R 1
C C38 0.6399(5) 0.2131(5) 0.6249(5) 0.0481(15) Uani d . 1
H H38 0.6435 0.1432 0.6190 0.058 Uiso calc R 1
C C39 0.5538(5) 0.2509(5) 0.6590(5) 0.0467(15) Uani d . 1
H H39 0.5000 0.2089 0.6798 0.056 Uiso calc R 1
C C40 0.5460(5) 0.3540(5) 0.6627(5) 0.0398(13) Uani d . 1
C C41 0.6314(4) 0.4146(4) 0.6319(4) 0.0332(12) Uani d . 1
C C42 0.6247(4) 0.5169(4) 0.6283(4) 0.0314(11) Uani d . 1
C C43 0.5323(5) 0.5566(5) 0.6564(5) 0.0383(13) Uani d . 1
C C44 0.5260(5) 0.6549(5) 0.6485(5) 0.0436(14) Uani d . 1
H H44 0.4653 0.6822 0.6646 0.052 Uiso calc R 1
C C45 0.6089(5) 0.7103(5) 0.6174(5) 0.0434(14) Uani d . 1
H H45 0.6065 0.7765 0.6132 0.052 Uiso calc R 1
C C46 0.6986(5) 0.6663(5) 0.5914(5) 0.0390(13) Uani d . 1
H H46 0.7546 0.7045 0.5695 0.047 Uiso calc R 1
C C47 0.4542(5) 0.3976(5) 0.6924(5) 0.0488(15) Uani d . 1
H H47 0.3988 0.3589 0.7145 0.059 Uiso calc R 1
C C48 0.4477(5) 0.4935(5) 0.6885(5) 0.0481(15) Uani d . 1
H H48 0.3870 0.5195 0.7071 0.058 Uiso calc R 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
O1 Yb1 O3 2_766 . 77.16(12)
O1 Yb1 O6 2_766 . 86.10(14)
O3 Yb1 O6 . . 128.93(13)
O1 Yb1 O4 2_766 2_766 76.78(12)
O3 Yb1 O4 . 2_766 137.10(11)
O6 Yb1 O4 . 2_766 82.27(13)
O1 Yb1 O2 2_766 . 125.81(11)
O3 Yb1 O2 . . 79.37(12)
O6 Yb1 O2 . . 144.04(13)
O4 Yb1 O2 2_766 . 89.08(13)
O1 Yb1 N2 2_766 . 138.96(12)
O3 Yb1 N2 . . 78.92(12)
O6 Yb1 N2 . . 83.60(15)
O4 Yb1 N2 2_766 . 140.13(13)
O2 Yb1 N2 . . 81.01(12)
O1 Yb1 O1 2_766 . 74.18(13)
O3 Yb1 O1 . . 70.65(11)
O6 Yb1 O1 . . 148.65(13)
O4 Yb1 O1 2_766 . 69.79(11)
O2 Yb1 O1 . . 52.02(10)
N2 Yb1 O1 . . 127.12(12)
O1 Yb1 N1 2_766 . 147.03(13)
O3 Yb1 N1 . . 135.77(13)
O6 Yb1 N1 . . 73.43(14)
O4 Yb1 N1 2_766 . 75.09(12)
O2 Yb1 N1 . . 70.61(13)
N2 Yb1 N1 . . 65.16(13)
O1 Yb1 N1 . . 111.06(12)
O1 Yb1 O5 2_766 . 74.39(12)
O3 Yb1 O5 . . 76.30(12)
O6 Yb1 O5 . . 52.69(13)
O4 Yb1 O5 2_766 . 127.17(13)
O2 Yb1 O5 . . 143.38(12)
N2 Yb1 O5 . . 67.81(13)
O1 Yb1 O5 . . 138.36(11)
N1 Yb1 O5 . . 110.21(13)
O1 Yb1 Yb1 2_766 2_766 39.76(9)
O3 Yb1 Yb1 . 2_766 69.46(8)
O6 Yb1 Yb1 . 2_766 121.85(11)
O4 Yb1 Yb1 2_766 2_766 68.65(8)
O2 Yb1 Yb1 . 2_766 86.26(8)
N2 Yb1 Yb1 . 2_766 147.59(10)
O1 Yb1 Yb1 . 2_766 34.42(7)
N1 Yb1 Yb1 . 2_766 137.03(9)
O5 Yb1 Yb1 . 2_766 109.80(9)
C37 N1 C41 . . 118.4(4)
C37 N1 Yb1 . . 124.1(3)
C41 N1 Yb1 . . 117.4(3)
C46 N2 C42 . . 118.4(4)
C46 N2 Yb1 . . 121.7(3)
C42 N2 Yb1 . . 119.5(3)
C1 O1 Yb1 . 2_766 163.5(3)
C1 O1 Yb1 . . 89.8(3)
Yb1 O1 Yb1 2_766 . 105.82(13)
C1 O2 Yb1 . . 97.8(3)
C13 O3 Yb1 . . 136.6(3)
C13 O4 Yb1 . 2_766 136.4(3)
C25 O5 Yb1 . . 86.7(3)
C25 O6 Yb1 . . 99.4(3)
O2 C1 O1 . . 120.3(5)
O2 C1 C2 . . 121.7(4)
O1 C1 C2 . . 118.0(4)
C3 C2 C1 . . 116.4(4)
C3 C2 H2A . . 108.2
C1 C2 H2A . . 108.2
C3 C2 H2B . . 108.2
C1 C2 H2B . . 108.2
H2A C2 H2B . . 107.3
C4 C3 C8 . . 119.4(6)
C4 C3 C2 . . 119.2(5)
C8 C3 C2 . . 121.4(5)
C3 C4 C5 . . 121.4(6)
C3 C4 H4 . . 119.3
C5 C4 H4 . . 119.3
C6 C5 C4 . . 120.5(7)
C6 C5 H5 . . 119.7
C4 C5 H5 . . 119.7
C5 C6 C7 . . 121.2(6)
C5 C6 H6 . . 119.4
C7 C6 H6 . . 119.4
C6 C7 C12 . . 122.5(6)
C6 C7 C8 . . 118.8(6)
C12 C7 C8 . . 118.6(6)
C9 C8 C3 . . 123.7(6)
C9 C8 C7 . . 117.7(6)
C3 C8 C7 . . 118.6(6)
C10 C9 C8 . . 121.3(6)
C10 C9 H9 . . 119.3
C8 C9 H9 . . 119.3
C9 C10 C11 . . 120.5(7)
C9 C10 H10 . . 119.8
C11 C10 H10 . . 119.8
C12 C11 C10 . . 120.9(7)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
C11 C12 C7 . . 121.0(7)
C11 C12 H12 . . 119.5
C7 C12 H12 . . 119.5
O3 C13 O4 . . 125.9(4)
O3 C13 C14 . . 117.0(4)
O4 C13 C14 . . 117.1(4)
C15 C14 C13 . . 116.5(4)
C15 C14 H14A . . 108.2
C13 C14 H14A . . 108.2
C15 C14 H14B . . 108.2
C13 C14 H14B . . 108.2
H14A C14 H14B . . 107.3
C16 C15 C20 . . 118.6(5)
C16 C15 C14 . . 120.4(5)
C20 C15 C14 . . 120.9(5)
C15 C16 C17 . . 121.5(6)
C15 C16 H16 . . 119.2
C17 C16 H16 . . 119.2
C18 C17 C16 . . 120.0(6)
C18 C17 H17 . . 120.0
C16 C17 H17 . . 120.0
C17 C18 C19 . . 121.9(6)
C17 C18 H18 . . 119.0
C19 C18 H18 . . 119.0
C24 C19 C18 . . 123.2(6)
C24 C19 C20 . . 118.7(6)
C18 C19 C20 . . 118.1(6)
C21 C20 C15 . . 122.5(5)
C21 C20 C19 . . 117.6(6)
C15 C20 C19 . . 119.8(5)
C22 C21 C20 . . 121.7(6)
C22 C21 H21 . . 119.1
C20 C21 H21 . . 119.1
C21 C22 C23 . . 119.9(7)
C21 C22 H22 . . 120.0
C23 C22 H22 . . 120.0
C24 C23 C22 . . 120.6(7)
C24 C23 H23 . . 119.7
C22 C23 H23 . . 119.7
C23 C24 C19 . . 121.4(7)
C23 C24 H24 . . 119.3
C19 C24 H24 . . 119.3
O5 C25 O6 . . 121.2(5)
O5 C25 C26 . . 119.3(5)
O6 C25 C26 . . 119.5(5)
C27 C26 C25 . . 114.7(5)
C27 C26 H26A . . 108.6
C25 C26 H26A . . 108.6
C27 C26 H26B . . 108.6
C25 C26 H26B . . 108.6
H26A C26 H26B . . 107.6
C28 C27 C32 . . 119.2(7)
C28 C27 C26 . . 119.6(7)
C32 C27 C26 . . 121.2(7)
C27 C28 C29 . . 121.2(8)
C27 C28 H28 . . 119.4
C29 C28 H28 . . 119.4
C30 C29 C28 . . 120.2(8)
C30 C29 H29 . . 119.9
C28 C29 H29 . . 119.9
C29 C30 C31 . . 121.7(8)
C29 C30 H30 . . 119.1
C31 C30 H30 . . 119.1
C36 C31 C32 . . 119.3(8)
C36 C31 C30 . . 122.1(8)
C32 C31 C30 . . 118.6(7)
C33 C32 C31 . . 118.6(7)
C33 C32 C27 . . 122.4(7)
C31 C32 C27 . . 119.0(7)
C34 C33 C32 . . 119.5(8)
C34 C33 H33 . . 120.2
C32 C33 H33 . . 120.2
C33 C34 C35 . . 120.3(9)
C33 C34 H34 . . 119.8
C35 C34 H34 . . 119.8
C36 C35 C34 . . 121.9(9)
C36 C35 H35 . . 119.0
C34 C35 H35 . . 119.0
C35 C36 C31 . . 120.3(9)
C35 C36 H36 . . 119.9
C31 C36 H36 . . 119.9
N1 C37 C38 . . 122.7(5)
N1 C37 H37 . . 118.6
C38 C37 H37 . . 118.6
C39 C38 C37 . . 119.6(5)
C39 C38 H38 . . 120.2
C37 C38 H38 . . 120.2
C38 C39 C40 . . 119.7(5)
C38 C39 H39 . . 120.1
C40 C39 H39 . . 120.1
C39 C40 C41 . . 117.3(5)
C39 C40 C47 . . 123.4(5)
C41 C40 C47 . . 119.3(5)
N1 C41 C40 . . 122.2(5)
N1 C41 C42 . . 117.9(4)
C40 C41 C42 . . 119.9(5)
N2 C42 C43 . . 121.8(5)
N2 C42 C41 . . 118.8(4)
C43 C42 C41 . . 119.4(5)
C44 C43 C42 . . 118.1(5)
C44 C43 C48 . . 122.7(5)
C42 C43 C48 . . 119.2(5)
C45 C44 C43 . . 119.6(5)
C45 C44 H44 . . 120.2
C43 C44 H44 . . 120.2
C44 C45 C46 . . 119.2(5)
C44 C45 H45 . . 120.4
C46 C45 H45 . . 120.4
N2 C46 C45 . . 123.0(5)
N2 C46 H46 . . 118.5
C45 C46 H46 . . 118.5
C48 C47 C40 . . 120.7(5)
C48 C47 H47 . . 119.6
C40 C47 H47 . . 119.6
C47 C48 C43 . . 121.5(5)
C47 C48 H48 . . 119.3
C43 C48 H48 . . 119.3
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 O1 2_766 2.261(3) y
Yb1 O3 . 2.266(3) y
Yb1 O6 . 2.300(4) y
Yb1 O4 2_766 2.311(3) y
Yb1 O2 . 2.397(3) y
Yb1 N2 . 2.494(4) y
Yb1 O1 . 2.558(3) y
Yb1 N1 . 2.560(4) y
Yb1 O5 . 2.576(4) y
Yb1 Yb1 2_766 3.8482(5) n
N1 C37 . 1.316(6) ?
N1 C41 . 1.364(6) ?
N2 C46 . 1.326(7) ?
N2 C42 . 1.358(6) ?
O1 C1 . 1.262(6) ?
O1 Yb1 2_766 2.261(3) ?
O2 C1 . 1.249(6) ?
O3 C13 . 1.251(6) ?
O4 C13 . 1.264(6) ?
O4 Yb1 2_766 2.311(3) ?
O5 C25 . 1.245(7) ?
O6 C25 . 1.255(7) ?
C1 C2 . 1.517(7) ?
C2 C3 . 1.511(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.361(8) ?
C3 C8 . 1.427(8) ?
C4 C5 . 1.411(9) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.329(9) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.417(9) ?
C6 H6 . 0.9300 ?
C7 C12 . 1.420(9) ?
C7 C8 . 1.429(8) ?
C8 C9 . 1.412(8) ?
C9 C10 . 1.353(9) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.395(10) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.337(10) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.519(6) ?
C14 C15 . 1.509(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.372(8) ?
C15 C20 . 1.426(8) ?
C16 C17 . 1.423(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.337(9) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.413(9) ?
C18 H18 . 0.9300 ?
C19 C24 . 1.408(9) ?
C19 C20 . 1.435(8) ?
C20 C21 . 1.401(8) ?
C21 C22 . 1.368(9) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.393(10) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.345(10) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.534(8) ?
C26 C27 . 1.487(9) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.368(10) ?
C27 C32 . 1.434(9) ?
C28 C29 . 1.413(11) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.332(11) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.421(11) ?
C30 H30 . 0.9300 ?
C31 C36 . 1.414(11) ?
C31 C32 . 1.415(9) ?
C32 C33 . 1.402(10) ?
C33 C34 . 1.374(11) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.392(13) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.308(12) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.402(8) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.354(8) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.404(8) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.410(7) ?
C40 C47 . 1.439(8) ?
C41 C42 . 1.429(7) ?
C42 C43 . 1.416(7) ?
C43 C44 . 1.399(8) ?
C43 C48 . 1.435(8) ?
C44 C45 . 1.356(8) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.405(7) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C48 . 1.343(9) ?
C47 H47 . 0.9300 ?
C48 H48 . 0.9300 ?
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C30 H30 O6 2_767 0.93 2.50 3.374(9) 156.6
C44 H44 O2 2_666 0.93 2.44 3.223(6) 142.2
C37 H37 O4 2_766 0.93 2.34 2.944(6) 122.6
C46 H46 O3 . 0.93 2.45 3.044(6) 122.1
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
O1 Yb1 N1 C37 2_766 . -40.6(5)
O3 Yb1 N1 C37 . . 136.1(4)
O6 Yb1 N1 C37 . . -94.5(4)
O4 Yb1 N1 C37 2_766 . -8.3(4)
O2 Yb1 N1 C37 . . 86.1(4)
N2 Yb1 N1 C37 . . 175.0(5)
O1 Yb1 N1 C37 . . 52.7(5)
O5 Yb1 N1 C37 . . -132.9(4)
Yb1 Yb1 N1 C37 2_766 . 24.7(5)
O1 Yb1 N1 C41 2_766 . 135.2(4)
O3 Yb1 N1 C41 . . -48.0(4)
O6 Yb1 N1 C41 . . 81.3(4)
O4 Yb1 N1 C41 2_766 . 167.5(4)
O2 Yb1 N1 C41 . . -98.1(4)
N2 Yb1 N1 C41 . . -9.2(4)
O1 Yb1 N1 C41 . . -131.5(4)
O5 Yb1 N1 C41 . . 42.9(4)
Yb1 Yb1 N1 C41 2_766 . -159.5(3)
O1 Yb1 N2 C46 2_766 . 30.1(5)
O3 Yb1 N2 C46 . . -25.1(4)
O6 Yb1 N2 C46 . . 106.6(4)
O4 Yb1 N2 C46 2_766 . 176.4(4)
O2 Yb1 N2 C46 . . -106.0(4)
O1 Yb1 N2 C46 . . -80.3(4)
N1 Yb1 N2 C46 . . -178.7(4)
O5 Yb1 N2 C46 . . 54.4(4)
Yb1 Yb1 N2 C46 2_766 . -37.9(5)
O1 Yb1 N2 C42 2_766 . -141.8(3)
O3 Yb1 N2 C42 . . 163.0(4)
O6 Yb1 N2 C42 . . -65.2(4)
O4 Yb1 N2 C42 2_766 . 4.5(5)
O2 Yb1 N2 C42 . . 82.1(4)
O1 Yb1 N2 C42 . . 107.8(4)
N1 Yb1 N2 C42 . . 9.4(3)
O5 Yb1 N2 C42 . . -117.4(4)
Yb1 Yb1 N2 C42 2_766 . 150.3(3)
O1 Yb1 O1 C1 2_766 . -174.9(3)
O3 Yb1 O1 C1 . . -93.2(3)
O6 Yb1 O1 C1 . . 132.1(3)
O4 Yb1 O1 C1 2_766 . 103.7(3)
O2 Yb1 O1 C1 . . -1.7(3)
N2 Yb1 O1 C1 . . -34.6(3)
N1 Yb1 O1 C1 . . 39.5(3)
O5 Yb1 O1 C1 . . -132.6(3)
Yb1 Yb1 O1 C1 2_766 . -174.9(3)
O1 Yb1 O1 Yb1 2_766 2_766 0.0
O3 Yb1 O1 Yb1 . 2_766 81.65(14)
O6 Yb1 O1 Yb1 . 2_766 -53.0(3)
O4 Yb1 O1 Yb1 2_766 2_766 -81.43(14)
O2 Yb1 O1 Yb1 . 2_766 173.1(2)
N2 Yb1 O1 Yb1 . 2_766 140.23(14)
N1 Yb1 O1 Yb1 . 2_766 -145.61(14)
O5 Yb1 O1 Yb1 . 2_766 42.3(2)
O1 Yb1 O2 C1 2_766 . 9.9(3)
O3 Yb1 O2 C1 . . 75.4(3)
O6 Yb1 O2 C1 . . -138.5(3)
O4 Yb1 O2 C1 2_766 . -63.1(3)
N2 Yb1 O2 C1 . . 155.7(3)
O1 Yb1 O2 C1 . . 1.7(3)
N1 Yb1 O2 C1 . . -137.6(3)
O5 Yb1 O2 C1 . . 124.4(3)
Yb1 Yb1 O2 C1 2_766 . 5.6(3)
O1 Yb1 O3 C13 2_766 . 22.5(5)
O6 Yb1 O3 C13 . . 96.6(5)
O4 Yb1 O3 C13 2_766 . -31.4(5)
O2 Yb1 O3 C13 . . -108.3(5)
N2 Yb1 O3 C13 . . 168.9(5)
O1 Yb1 O3 C13 . . -55.0(5)
N1 Yb1 O3 C13 . . -155.7(4)
O5 Yb1 O3 C13 . . 99.3(5)
Yb1 Yb1 O3 C13 2_766 . -18.3(4)
O1 Yb1 O5 C25 2_766 . -97.5(3)
O3 Yb1 O5 C25 . . -177.8(3)
O6 Yb1 O5 C25 . . -0.4(3)
O4 Yb1 O5 C25 2_766 . -38.2(4)
O2 Yb1 O5 C25 . . 132.5(3)
N2 Yb1 O5 C25 . . 98.8(3)
O1 Yb1 O5 C25 . . -139.7(3)
N1 Yb1 O5 C25 . . 48.1(4)
Yb1 Yb1 O5 C25 2_766 . -115.9(3)
O1 Yb1 O6 C25 2_766 . 73.7(4)
O3 Yb1 O6 C25 . . 3.6(4)
O4 Yb1 O6 C25 2_766 . 150.9(4)
O2 Yb1 O6 C25 . . -131.5(3)
N2 Yb1 O6 C25 . . -66.5(4)
O1 Yb1 O6 C25 . . 124.1(4)
N1 Yb1 O6 C25 . . -132.5(4)
O5 Yb1 O6 C25 . . 0.4(3)
Yb1 Yb1 O6 C25 2_766 . 92.0(4)
Yb1 O2 C1 O1 . . -3.2(5)
Yb1 O2 C1 C2 . . 176.1(4)
Yb1 O1 C1 O2 2_766 . -159.3(8)
Yb1 O1 C1 O2 . . 3.0(5)
Yb1 O1 C1 C2 2_766 . 21.4(14)
Yb1 O1 C1 C2 . . -176.3(4)
O2 C1 C2 C3 . . 10.1(8)
O1 C1 C2 C3 . . -170.6(5)
C1 C2 C3 C4 . . 106.3(6)
C1 C2 C3 C8 . . -73.3(7)
C8 C3 C4 C5 . . -0.8(9)
C2 C3 C4 C5 . . 179.6(5)
C3 C4 C5 C6 . . 1.4(10)
C4 C5 C6 C7 . . -1.8(11)
C5 C6 C7 C12 . . -179.6(6)
C5 C6 C7 C8 . . 1.7(10)
C4 C3 C8 C9 . . -179.7(6)
C2 C3 C8 C9 . . -0.1(9)
C4 C3 C8 C7 . . 0.7(8)
C2 C3 C8 C7 . . -179.8(5)
C6 C7 C8 C9 . . 179.2(6)
C12 C7 C8 C9 . . 0.5(8)
C6 C7 C8 C3 . . -1.1(9)
C12 C7 C8 C3 . . -179.8(5)
C3 C8 C9 C10 . . 179.5(6)
C7 C8 C9 C10 . . -0.9(9)
C8 C9 C10 C11 . . 0.5(10)
C9 C10 C11 C12 . . 0.2(11)
C10 C11 C12 C7 . . -0.5(11)
C6 C7 C12 C11 . . -178.5(7)
C8 C7 C12 C11 . . 0.2(10)
Yb1 O3 C13 O4 . . 17.9(8)
Yb1 O3 C13 C14 . . -164.5(3)
Yb1 O4 C13 O3 2_766 . 4.3(9)
Yb1 O4 C13 C14 2_766 . -173.3(3)
O3 C13 C14 C15 . . 132.2(5)
O4 C13 C14 C15 . . -49.9(7)
C13 C14 C15 C16 . . 116.9(6)
C13 C14 C15 C20 . . -65.7(6)
C20 C15 C16 C17 . . 0.3(8)
C14 C15 C16 C17 . . 177.7(5)
C15 C16 C17 C18 . . -1.4(9)
C16 C17 C18 C19 . . 0.2(10)
C17 C18 C19 C24 . . -176.6(6)
C17 C18 C19 C20 . . 1.9(9)
C16 C15 C20 C21 . . 178.5(5)
C14 C15 C20 C21 . . 1.1(8)
C16 C15 C20 C19 . . 1.8(8)
C14 C15 C20 C19 . . -175.6(5)
C24 C19 C20 C21 . . -1.2(8)
C18 C19 C20 C21 . . -179.7(5)
C24 C19 C20 C15 . . 175.7(5)
C18 C19 C20 C15 . . -2.8(8)
C15 C20 C21 C22 . . -176.1(6)
C19 C20 C21 C22 . . 0.7(9)
C20 C21 C22 C23 . . 0.7(10)
C21 C22 C23 C24 . . -1.7(11)
C22 C23 C24 C19 . . 1.2(11)
C18 C19 C24 C23 . . 178.7(6)
C20 C19 C24 C23 . . 0.2(9)
Yb1 O5 C25 O6 . . 0.6(6)
Yb1 O5 C25 C26 . . 179.9(5)
Yb1 O6 C25 O5 . . -0.7(6)
Yb1 O6 C25 C26 . . 180.0(5)
O5 C25 C26 C27 . . -176.3(6)
O6 C25 C26 C27 . . 3.0(9)
C25 C26 C27 C28 . . 99.6(7)
C25 C26 C27 C32 . . -79.4(8)
C32 C27 C28 C29 . . 1.7(10)
C26 C27 C28 C29 . . -177.3(6)
C27 C28 C29 C30 . . -2.2(11)
C28 C29 C30 C31 . . 0.6(11)
C29 C30 C31 C36 . . -178.9(7)
C29 C30 C31 C32 . . 1.5(10)
C36 C31 C32 C33 . . -2.4(9)
C30 C31 C32 C33 . . 177.2(6)
C36 C31 C32 C27 . . 178.4(6)
C30 C31 C32 C27 . . -2.0(9)
C28 C27 C32 C33 . . -178.7(6)
C26 C27 C32 C33 . . 0.2(9)
C28 C27 C32 C31 . . 0.5(9)
C26 C27 C32 C31 . . 179.4(6)
C31 C32 C33 C34 . . 1.7(10)
C27 C32 C33 C34 . . -179.2(6)
C32 C33 C34 C35 . . -0.5(11)
C33 C34 C35 C36 . . 0.1(13)
C34 C35 C36 C31 . . -0.8(13)
C32 C31 C36 C35 . . 2.0(11)
C30 C31 C36 C35 . . -177.5(7)
C41 N1 C37 C38 . . -1.9(8)
Yb1 N1 C37 C38 . . 173.9(4)
N1 C37 C38 C39 . . -1.5(9)
C37 C38 C39 C40 . . 2.9(9)
C38 C39 C40 C41 . . -1.1(9)
C38 C39 C40 C47 . . 176.9(6)
C37 N1 C41 C40 . . 3.8(8)
Yb1 N1 C41 C40 . . -172.3(4)
C37 N1 C41 C42 . . -175.3(5)
Yb1 N1 C41 C42 . . 8.7(6)
C39 C40 C41 N1 . . -2.3(8)
C47 C40 C41 N1 . . 179.7(5)
C39 C40 C41 C42 . . 176.7(5)
C47 C40 C41 C42 . . -1.3(8)
C46 N2 C42 C43 . . -0.7(8)
Yb1 N2 C42 C43 . . 171.4(4)
C46 N2 C42 C41 . . 178.7(5)
Yb1 N2 C42 C41 . . -9.2(6)
N1 C41 C42 N2 . . 0.1(7)
C40 C41 C42 N2 . . -179.0(5)
N1 C41 C42 C43 . . 179.5(5)
C40 C41 C42 C43 . . 0.4(8)
N2 C42 C43 C44 . . 1.4(8)
C41 C42 C43 C44 . . -178.0(5)
N2 C42 C43 C48 . . 179.7(5)
C41 C42 C43 C48 . . 0.3(8)
C42 C43 C44 C45 . . -1.6(8)
C48 C43 C44 C45 . . -179.9(6)
C43 C44 C45 C46 . . 1.2(9)
C42 N2 C46 C45 . . 0.3(8)
Yb1 N2 C46 C45 . . -171.7(4)
C44 C45 C46 N2 . . -0.6(9)
C39 C40 C47 C48 . . -176.3(6)
C41 C40 C47 C48 . . 1.6(9)
C40 C47 C48 C43 . . -0.9(10)
C44 C43 C48 C47 . . 178.2(6)
C42 C43 C48 C47 . . -0.1(9)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139073272
