#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502045.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_4502045
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Versatile Molecular Recognition Features of Tetra(3-pyridyl)porphyrin in
 Crystal Engineering
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4596
_journal_paper_doi               10.1021/cg1008973
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H26 N8, 2(C2 H10 N3 O12 Yb), C6 H4 Cl2'
_chemical_formula_sum            'C50 H50 Cl2 N14 O24 Yb2'
_chemical_formula_weight         1648.02
_chemical_name_systematic
; 
 ? 
;
_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                99.0766(7)
_cell_angle_beta                 96.6727(7)
_cell_angle_gamma                105.9365(12)
_cell_formula_units_Z            1
_cell_length_a                   8.86670(10)
_cell_length_b                   10.5938(2)
_cell_length_c                   17.8796(4)
_cell_measurement_reflns_used    5836
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.42
_cell_volume                     1572.04(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and ω 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19185
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.5755
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+3.5456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                6254
_reflns_number_total             7311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1008973_si_001.cif
_cod_data_source_block           7
_cod_original_cell_volume        1572.03(5)
_cod_database_code               4502045
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.0350(6) 1.1404(5) 0.3606(3) 0.0207(9) Uani 1 1 d . .
C2 C 0.1196(6) 1.1493(5) 0.2975(3) 0.0250(10) Uani 1 1 d . .
H2 H 0.1140 1.2050 0.2611 0.030 Uiso 1 1 calc R .
C3 C 0.2094(6) 1.0643(5) 0.2984(3) 0.0260(11) Uani 1 1 d . .
H3 H 0.2776 1.0498 0.2628 0.031 Uiso 1 1 calc R .
C4 C 0.1829(6) 1.0004(5) 0.3624(3) 0.0213(10) Uani 1 1 d . .
C5 C 0.2585(5) 0.9090(5) 0.3871(3) 0.0187(9) Uani 1 1 d . .
C6 C 0.2354(5) 0.8528(5) 0.4518(3) 0.0188(9) Uani 1 1 d . .
C7 C 0.3137(6) 0.7564(5) 0.4741(3) 0.0216(9) Uani 1 1 d . .
H7 H 0.3892 0.7250 0.4492 0.026 Uiso 1 1 calc R .
C8 C 0.2577(6) 0.7211(5) 0.5367(3) 0.0212(9) Uani 1 1 d . .
H8 H 0.2861 0.6597 0.5648 0.025 Uiso 1 1 calc R .
C9 C 0.1453(5) 0.7945(5) 0.5536(3) 0.0198(9) Uani 1 1 d . .
C10 C 0.0651(5) 0.7835(5) 0.6166(2) 0.0191(9) Uani 1 1 d . .
N11 N 0.0745(5) 1.0479(4) 0.3980(2) 0.0205(8) Uani 1 1 d . .
H11 H 0.0512 1.0241 0.4455 0.025 Uiso 1 1 d . .
N12 N 0.1338(5) 0.8740(4) 0.5020(2) 0.0182(8) Uani 1 1 d . .
C13 C 0.3721(6) 0.8698(5) 0.3389(3) 0.0192(9) Uani 1 1 d . .
C14 C 0.3159(6) 0.7909(5) 0.2660(3) 0.0216(9) Uani 1 1 d . .
H14 H 0.2047 0.7646 0.2476 0.026 Uiso 1 1 calc R .
N15 N 0.4097(5) 0.7491(4) 0.2197(2) 0.0231(9) Uani 1 1 d . .
C16 C 0.5666(6) 0.7872(5) 0.2465(3) 0.0263(10) Uani 1 1 d . .
H16 H 0.6348 0.7585 0.2150 0.032 Uiso 1 1 calc R .
C17 C 0.6330(6) 0.8671(6) 0.3187(3) 0.0278(11) Uani 1 1 d . .
H17 H 0.7446 0.8925 0.3358 0.033 Uiso 1 1 calc R .
C18 C 0.5354(6) 0.9091(5) 0.3653(3) 0.0260(10) Uani 1 1 d . .
H18 H 0.5789 0.9640 0.4147 0.031 Uiso 1 1 calc R .
C19 C 0.0812(5) 0.6794(5) 0.6614(3) 0.0192(9) Uani 1 1 d . .
C20 C 0.0168(6) 0.5435(5) 0.6305(3) 0.0265(11) Uani 1 1 d . .
H20 H -0.0392 0.5149 0.5792 0.032 Uiso 1 1 calc R .
C21 C 0.0336(7) 0.4500(5) 0.6737(3) 0.0314(12) Uani 1 1 d . .
H21 H -0.0097 0.3569 0.6527 0.038 Uiso 1 1 calc R .
C22 C 0.1149(6) 0.4946(5) 0.7483(3) 0.0284(11) Uani 1 1 d . .
H22 H 0.1264 0.4304 0.7783 0.034 Uiso 1 1 calc R .
N23 N 0.1784(5) 0.6254(4) 0.7798(2) 0.0264(9) Uani 1 1 d . .
C24 C 0.1605(6) 0.7143(5) 0.7370(3) 0.0226(10) Uani 1 1 d . .
H24 H 0.2045 0.8067 0.7594 0.027 Uiso 1 1 calc R .
Yb Yb 0.18497(2) 0.792087(19) 0.014070(11) 0.01829(9) Uani 1 1 d . .
O25 O 0.2652(4) 0.6403(3) 0.07239(18) 0.0198(7) Uani 1 1 d . .
H25A H 0.3289 0.6569 0.1204 0.024 Uiso 1 1 d R .
H25B H 0.1993 0.5369 0.0649 0.024 Uiso 1 1 d R .
O26 O 0.2537(4) 0.9949(3) -0.0211(2) 0.0244(7) Uani 1 1 d . .
H26A H 0.1827 1.0391 -0.0279 0.029 Uiso 1 1 d R .
H26B H 0.3452 1.0270 -0.0372 0.029 Uiso 1 1 d R .
O27 O 0.3215(4) 0.7188(3) -0.07415(19) 0.0232(6) Uani 1 1 d U .
H27 H 0.2736 0.6877 -0.1230 0.028 Uiso 1 1 d . .
C28 C 0.4660(6) 0.6812(6) -0.0636(3) 0.0300(9) Uani 1 1 d U .
H28A H 0.5103 0.7019 -0.0081 0.036 Uiso 1 1 calc R .
H28B H 0.5452 0.7352 -0.0898 0.036 Uiso 1 1 calc R .
C29 C 0.4406(7) 0.5375(6) -0.0941(3) 0.0351(10) Uani 1 1 d U .
H29A H 0.3618 0.4833 -0.0686 0.053 Uiso 1 1 calc R .
H29B H 0.5412 0.5166 -0.0843 0.053 Uiso 1 1 calc R .
H29C H 0.4017 0.5172 -0.1495 0.053 Uiso 1 1 calc R .
N30 N 0.4296(5) 0.9738(4) 0.1293(2) 0.0226(8) Uani 1 1 d . .
O31 O 0.4621(4) 0.9047(3) 0.07035(18) 0.0205(7) Uani 1 1 d . .
O32 O 0.2820(4) 0.9460(4) 0.13310(19) 0.0243(7) Uani 1 1 d . .
O33 O 0.5306(4) 1.0580(4) 0.1763(2) 0.0325(9) Uani 1 1 d . .
N34 N -0.0745(5) 0.8002(5) 0.0942(3) 0.0300(10) Uani 1 1 d . .
O35 O 0.0083(4) 0.7249(4) 0.1078(2) 0.0284(8) Uani 1 1 d . .
O36 O -0.0362(4) 0.8681(4) 0.0417(2) 0.0271(8) Uani 1 1 d . .
O37 O -0.1839(5) 0.8101(5) 0.1269(3) 0.0513(13) Uani 1 1 d . .
N38 N -0.0646(5) 0.6558(5) -0.1117(2) 0.0266(9) Uani 1 1 d . .
O39 O 0.0242(4) 0.7730(3) -0.1089(2) 0.0241(7) Uani 1 1 d . .
O40 O -0.0320(4) 0.6024(4) -0.0544(2) 0.0270(8) Uani 1 1 d . .
O41 O -0.1728(5) 0.5965(4) -0.1642(2) 0.0407(10) Uani 1 1 d . .
Cl1 Cl 0.4362(11) 0.4575(8) 0.3683(5) 0.108(3) Uani 0.50 1 d P 1
Cl2 Cl 0.7198(9) 0.6598(8) 0.4800(4) 0.0939(19) Uani 0.50 1 d P 1
C44 C 0.471(2) 0.4776(19) 0.4677(7) 0.074(3) Uani 0.50 1 d PGU 1
C45 C 0.5887(18) 0.5660(17) 0.5250(10) 0.073(3) Uani 0.50 1 d PGU 1
C46 C 0.5813(18) 0.5610(16) 0.6018(9) 0.074(3) Uani 0.50 1 d PGU 1
H46 H 0.6604 0.6201 0.6401 0.089 Uiso 0.50 1 d PR 1
C47 C 0.456(2) 0.4677(17) 0.6212(7) 0.074(3) Uani 0.50 1 d PGU 1
H47 H 0.4509 0.4644 0.6726 0.088 Uiso 0.50 1 d PR 1
C48 C 0.3376(16) 0.3793(14) 0.5640(10) 0.074(3) Uani 0.50 1 d PGU 1
H48 H 0.2537 0.3169 0.5770 0.089 Uiso 0.50 1 d PR 1
C49 C 0.3450(16) 0.3843(15) 0.4872(8) 0.074(3) Uani 0.50 1 d PGU 1
H49 H 0.2660 0.3252 0.4489 0.088 Uiso 0.50 1 d PR 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'
Cl Cl 0.1484 0.1585 '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
N11 C1 C10 125.4(4) . 2_576
N11 C1 C2 107.5(4) . .
C10 C1 C2 127.0(4) 2_576 .
C3 C2 C1 108.1(4) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
C2 C3 C4 107.7(4) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N11 C4 C5 125.7(4) . .
N11 C4 C3 107.4(4) . .
C5 C4 C3 126.8(4) . .
C4 C5 C6 125.5(4) . .
C4 C5 C13 116.6(4) . .
C6 C5 C13 117.9(4) . .
N12 C6 C5 126.4(4) . .
N12 C6 C7 110.1(4) . .
C5 C6 C7 123.5(4) . .
C8 C7 C6 106.4(4) . .
C8 C7 H7 126.8 . .
C6 C7 H7 126.8 . .
C7 C8 C9 107.1(4) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N12 C9 C10 126.6(4) . .
N12 C9 C8 110.8(4) . .
C10 C9 C8 122.6(4) . .
C1 C10 C9 125.2(4) 2_576 .
C1 C10 C19 116.8(4) 2_576 .
C9 C10 C19 117.9(4) . .
C1 N11 C4 109.2(4) . .
C1 N11 H11 130.7 . .
C4 N11 H11 119.4 . .
C9 N12 C6 105.7(4) . .
C18 C13 C14 117.9(4) . .
C18 C13 C5 121.9(4) . .
C14 C13 C5 120.2(4) . .
N15 C14 C13 123.9(4) . .
N15 C14 H14 118.1 . .
C13 C14 H14 118.1 . .
C16 N15 C14 117.3(4) . .
N15 C16 C17 122.5(4) . .
N15 C16 H16 118.7 . .
C17 C16 H16 118.7 . .
C18 C17 C16 119.4(5) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C13 C18 C17 119.0(5) . .
C13 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C20 C19 C24 116.8(4) . .
C20 C19 C10 122.0(4) . .
C24 C19 C10 121.3(4) . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 118.5(5) . .
C20 C21 H21 120.8 . .
C22 C21 H21 120.8 . .
N23 C22 C21 122.5(5) . .
N23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C22 N23 C24 118.0(4) . .
N23 C24 C19 123.9(5) . .
N23 C24 H24 118.1 . .
C19 C24 H24 118.1 . .
O27 Yb O25 80.36(11) . .
O27 Yb O26 88.51(12) . .
O25 Yb O26 147.50(12) . .
O27 Yb O32 129.43(12) . .
O25 Yb O32 87.21(12) . .
O26 Yb O32 76.48(12) . .
O27 Yb O36 148.91(12) . .
O25 Yb O36 123.66(11) . .
O26 Yb O36 79.60(12) . .
O32 Yb O36 75.65(12) . .
O27 Yb O40 83.80(12) . .
O25 Yb O40 84.93(12) . .
O26 Yb O40 124.33(12) . .
O32 Yb O40 143.83(12) . .
O36 Yb O40 79.62(13) . .
O27 Yb O39 75.33(12) . .
O25 Yb O39 132.77(12) . .
O26 Yb O39 71.73(12) . .
O32 Yb O39 138.97(12) . .
O36 Yb O39 73.68(12) . .
O40 Yb O39 52.95(12) . .
O27 Yb O31 76.16(11) . .
O25 Yb O31 75.23(11) . .
O26 Yb O31 72.48(12) . .
O32 Yb O31 53.28(11) . .
O36 Yb O31 125.74(12) . .
O40 Yb O31 153.75(12) . .
O39 Yb O31 134.23(11) . .
O27 Yb O35 144.66(12) . .
O25 Yb O35 71.16(11) . .
O26 Yb O35 126.63(12) . .
O32 Yb O35 70.60(12) . .
O36 Yb O35 52.49(11) . .
O40 Yb O35 73.44(13) . .
O39 Yb O35 109.32(12) . .
O31 Yb O35 114.69(11) . .
O27 Yb N30 103.07(12) . .
O25 Yb N30 81.53(12) . .
O26 Yb N30 71.35(12) . .
O32 Yb N30 26.37(11) . .
O36 Yb N30 100.14(12) . .
O40 Yb N30 163.50(12) . .
O39 Yb N30 143.08(12) . .
O31 Yb N30 26.97(11) . .
O35 Yb N30 93.19(12) . .
O27 Yb N38 78.60(12) . .
O25 Yb N38 109.63(12) . .
O26 Yb N38 97.75(13) . .
O32 Yb N38 150.40(12) . .
O36 Yb N38 74.75(13) . .
O40 Yb N38 26.75(12) . .
O39 Yb N38 26.21(12) . .
O31 Yb N38 153.07(11) . .
O35 Yb N38 91.44(12) . .
N30 Yb N38 168.80(12) . .
O27 Yb N34 159.15(13) . .
O25 Yb N34 97.11(12) . .
O26 Yb N34 103.50(13) . .
O32 Yb N34 70.69(13) . .
O36 Yb N34 26.55(12) . .
O40 Yb N34 75.35(13) . .
O39 Yb N34 92.10(12) . .
O31 Yb N34 123.48(12) . .
O35 Yb N34 25.95(12) . .
N30 Yb N34 96.97(13) . .
N38 Yb N34 82.87(13) . .
Yb O25 H25A 127.1 . .
Yb O25 H25B 124.9 . .
H25A O25 H25B 102.8 . .
Yb O26 H26A 121.0 . .
Yb O26 H26B 122.3 . .
H26A O26 H26B 115.7 . .
C28 O27 Yb 130.0(3) . .
C28 O27 H27 108.7 . .
Yb O27 H27 119.4 . .
O27 C28 C29 112.7(4) . .
O27 C28 H28A 109.1 . .
C29 C28 H28A 109.1 . .
O27 C28 H28B 109.1 . .
C29 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O33 N30 O32 122.9(4) . .
O33 N30 O31 122.8(4) . .
O32 N30 O31 114.3(4) . .
O33 N30 Yb 175.5(3) . .
O32 N30 Yb 55.9(2) . .
O31 N30 Yb 58.6(2) . .
N30 O31 Yb 94.5(2) . .
N30 O32 Yb 97.7(3) . .
O37 N34 O35 123.6(5) . .
O37 N34 O36 120.9(4) . .
O35 N34 O36 115.6(4) . .
O37 N34 Yb 176.5(4) . .
O35 N34 Yb 59.7(2) . .
O36 N34 Yb 55.9(2) . .
N34 O35 Yb 94.3(3) . .
N34 O36 Yb 97.6(3) . .
O41 N38 O39 123.3(4) . .
O41 N38 O40 121.6(4) . .
O39 N38 O40 115.1(4) . .
O41 N38 Yb 178.5(4) . .
O39 N38 Yb 57.9(2) . .
O40 N38 Yb 57.2(2) . .
N38 O39 Yb 95.9(3) . .
N38 O40 Yb 96.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N11 1.368(6) .
C1 C10 1.406(6) 2_576
C1 C2 1.428(6) .
C2 C3 1.357(7) .
C2 H2 0.9500 .
C3 C4 1.430(7) .
C3 H3 0.9500 .
C4 N11 1.374(6) .
C4 C5 1.415(6) .
C5 C6 1.393(7) .
C5 C13 1.500(6) .
C6 N12 1.379(6) .
C6 C7 1.462(6) .
C7 C8 1.341(7) .
C7 H7 0.9500 .
C8 C9 1.453(6) .
C8 H8 0.9500 .
C9 N12 1.356(6) .
C9 C10 1.404(6) .
C10 C1 1.406(6) 2_576
C10 C19 1.489(7) .
N11 H11 0.9532 .
C13 C18 1.393(7) .
C13 C14 1.386(7) .
C14 N15 1.350(6) .
C14 H14 0.9500 .
N15 C16 1.343(6) .
C16 C17 1.390(7) .
C16 H16 0.9500 .
C17 C18 1.380(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.389(7) .
C19 C24 1.391(7) .
C20 C21 1.377(7) .
C20 H20 0.9500 .
C21 C22 1.383(7) .
C21 H21 0.9500 .
C22 N23 1.344(7) .
C22 H22 0.9500 .
N23 C24 1.334(6) .
C24 H24 0.9500 .
Yb O27 2.265(3) .
Yb O25 2.272(3) .
Yb O26 2.275(3) .
Yb O32 2.374(3) .
Yb O36 2.389(3) .
Yb O40 2.406(4) .
Yb O39 2.424(3) .
Yb O31 2.431(3) .
Yb O35 2.478(4) .
Yb N30 2.841(4) .
Yb N38 2.846(4) .
Yb N34 2.861(4) .
O25 H25A 0.9337 .
O25 H25B 1.0693 .
O26 H26A 0.8896 .
O26 H26B 0.8899 .
O27 C28 1.444(6) .
O27 H27 0.8932 .
C28 C29 1.479(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
N30 O33 1.207(5) .
N30 O32 1.273(5) .
N30 O31 1.292(5) .
N34 O37 1.210(6) .
N34 O35 1.256(5) .
N34 O36 1.290(5) .
N38 O41 1.212(6) .
N38 O39 1.264(6) .
N38 O40 1.288(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H25A N15 0.93 1.84 2.712(5) 154 .
O25 H25B O40 1.07 1.75 2.767(5) 157 2_565
O26 H26A O36 0.89 1.85 2.739(5) 180 2_575
O26 H26B O31 0.89 1.87 2.757(5) 179 2_675
O27 H27 N23 0.89 1.78 2.670(5) 180 1_554
