#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/54/7205454.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_7205454
loop_
_publ_author_name
'Yan, Peng-Fei'
'Chen, Shuo'
'Chen, Peng'
'Zhang, Ju-Wen'
'Li, Guang-Ming'
_publ_section_title
;
 Novel quadridentate salen type triple-decker sandwich ytterbium
 complexes with near infrared luminescence
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              36
_journal_paper_doi               10.1039/c0ce00553c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C61 H47 N6 O7.5 Yb2'
_chemical_formula_weight         1330.13
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.20(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.504(3)
_cell_length_b                   23.595(7)
_cell_length_c                   18.676(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5286(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.5065
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2619
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+26.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                6725
_reflns_number_total             9243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00553C.TXT
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5286(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C61 H47 N6 O7.50 Yb2'
_cod_database_code               7205454
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
O1W O 0.612(3) 0.5740(8) 0.9986(15) 0.197(13) Uani 0.50 1 d P . .
H100 H 0.6766 0.5659 1.0118 0.237 Uiso 0.50 1 d PR . .
H101 H 0.5632 0.5693 0.9444 0.237 Uiso 0.50 1 d PR . .
C1 C 0.2080(7) 0.8254(4) 0.3566(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.3081(8) 0.8188(5) 0.4398(6) 0.071(3) Uani 1 1 d . . .
H2 H 0.3356 0.7826 0.4605 0.085 Uiso 1 1 calc R . .
C3 C 0.3649(9) 0.8646(6) 0.4901(7) 0.083(4) Uani 1 1 d . . .
H3 H 0.4304 0.8593 0.5445 0.100 Uiso 1 1 calc R . .
C4 C 0.3255(10) 0.9193(6) 0.4607(9) 0.104(5) Uani 1 1 d . . .
H4 H 0.3658 0.9505 0.4943 0.125 Uiso 1 1 calc R . .
C5 C 0.2256(9) 0.9268(5) 0.3806(8) 0.085(4) Uani 1 1 d . . .
H5 H 0.1985 0.9632 0.3612 0.102 Uiso 1 1 calc R . .
C6 C 0.1651(8) 0.8800(5) 0.3288(6) 0.061(3) Uani 1 1 d . . .
C7 C 0.0577(8) 0.8916(5) 0.2536(6) 0.062(3) Uani 1 1 d . . .
H7 H 0.0346 0.9292 0.2448 0.075 Uiso 1 1 calc R . .
C8 C -0.1213(9) 0.8769(5) 0.1338(6) 0.068(3) Uani 1 1 d . . .
C9 C -0.1466(11) 0.9300(6) 0.0983(7) 0.087(4) Uani 1 1 d . . .
H9 H -0.0892 0.9553 0.1136 0.105 Uiso 1 1 calc R . .
C10 C -0.2573(13) 0.9469(7) 0.0392(8) 0.105(5) Uani 1 1 d . . .
H10 H -0.2738 0.9832 0.0159 0.126 Uiso 1 1 calc R . .
C11 C -0.3421(13) 0.9082(8) 0.0162(9) 0.114(6) Uani 1 1 d . . .
H11 H -0.4162 0.9187 -0.0218 0.137 Uiso 1 1 calc R . .
C12 C -0.3160(10) 0.8551(7) 0.0493(7) 0.093(4) Uani 1 1 d . . .
H12 H -0.3738 0.8297 0.0322 0.112 Uiso 1 1 calc R . .
C13 C -0.2073(8) 0.8366(6) 0.1075(6) 0.069(3) Uani 1 1 d . . .
C14 C -0.2396(9) 0.7501(7) 0.1498(7) 0.088(4) Uani 1 1 d . . .
H14 H -0.3093 0.7651 0.1302 0.106 Uiso 1 1 calc R . .
C15 C -0.2170(10) 0.6936(7) 0.1859(7) 0.083(4) Uani 1 1 d . . .
C16 C -0.3096(13) 0.6652(9) 0.1782(10) 0.134(7) Uani 1 1 d . . .
H16 H -0.3793 0.6824 0.1492 0.161 Uiso 1 1 calc R . .
C17 C -0.2943(17) 0.6125(11) 0.2140(12) 0.157(10) Uani 1 1 d . . .
H17 H -0.3541 0.5938 0.2090 0.188 Uiso 1 1 calc R . .
C18 C -0.1889(17) 0.5865(8) 0.2583(10) 0.134(7) Uani 1 1 d . . .
H18 H -0.1803 0.5502 0.2808 0.161 Uiso 1 1 calc R . .
C19 C -0.0968(12) 0.6144(7) 0.2691(8) 0.106(5) Uani 1 1 d . . .
H19 H -0.0272 0.5969 0.2997 0.127 Uiso 1 1 calc R . .
C20 C 0.1458(7) 0.8411(4) 0.1294(6) 0.050(2) Uani 1 1 d . . .
C21 C 0.2412(8) 0.8742(4) 0.1811(7) 0.058(2) Uani 1 1 d . . .
H21 H 0.3025 0.8592 0.2318 0.070 Uiso 1 1 calc R . .
C22 C 0.2444(12) 0.9290(5) 0.1572(10) 0.096(4) Uani 1 1 d . . .
H22 H 0.3078 0.9507 0.1929 0.115 Uiso 1 1 calc R . .
C23 C 0.1566(14) 0.9523(6) 0.0823(11) 0.101(4) Uani 1 1 d . . .
H23 H 0.1606 0.9894 0.0674 0.121 Uiso 1 1 calc R . .
C24 C 0.0638(11) 0.9207(5) 0.0302(8) 0.080(3) Uani 1 1 d . . .
H24 H 0.0052 0.9358 -0.0219 0.096 Uiso 1 1 calc R . .
C25 C 0.0552(8) 0.8649(4) 0.0546(6) 0.059(3) Uani 1 1 d . . .
C26 C -0.0499(8) 0.8337(5) -0.0013(6) 0.061(3) Uani 1 1 d . . .
H26 H -0.0937 0.8439 -0.0594 0.073 Uiso 1 1 calc R . .
C27 C -0.1918(8) 0.7698(5) -0.0379(6) 0.065(3) Uani 1 1 d . . .
C28 C -0.2760(8) 0.7972(6) -0.1101(6) 0.091(4) Uani 1 1 d . . .
H28 H -0.2655 0.8341 -0.1217 0.109 Uiso 1 1 calc R . .
C29 C -0.3774(13) 0.7699(8) -0.1660(8) 0.119(7) Uani 1 1 d . . .
H29 H -0.4337 0.7876 -0.2165 0.142 Uiso 1 1 calc R . .
C30 C -0.3929(9) 0.7167(9) -0.1458(8) 0.118(7) Uani 1 1 d . . .
H30 H -0.4614 0.6991 -0.1828 0.142 Uiso 1 1 calc R . .
C31 C -0.3112(9) 0.6877(6) -0.0727(8) 0.096(4) Uani 1 1 d . . .
H31 H -0.3240 0.6518 -0.0594 0.115 Uiso 1 1 calc R . .
C32 C -0.2072(7) 0.7154(6) -0.0189(6) 0.070(3) Uani 1 1 d . . .
C33 C -0.1009(8) 0.6355(5) 0.0613(6) 0.067(3) Uani 1 1 d . . .
H33 H -0.1590 0.6147 0.0160 0.081 Uiso 1 1 calc R . .
C34 C -0.0077(9) 0.6040(4) 0.1281(6) 0.063(3) Uani 1 1 d . . .
C35 C -0.0198(11) 0.5452(5) 0.1337(8) 0.079(4) Uani 1 1 d . . .
H35 H -0.0881 0.5284 0.0938 0.095 Uiso 1 1 calc R . .
C36 C 0.0650(13) 0.5121(5) 0.1953(9) 0.087(4) Uani 1 1 d . . .
H36 H 0.0536 0.4736 0.1987 0.104 Uiso 1 1 calc R . .
C37 C 0.1685(11) 0.5364(5) 0.2528(7) 0.077(3) Uani 1 1 d . . .
H37 H 0.2269 0.5142 0.2954 0.093 Uiso 1 1 calc R . .
C38 C 0.1851(9) 0.5936(4) 0.2470(6) 0.061(3) Uani 1 1 d . . .
H38 H 0.2560 0.6088 0.2843 0.074 Uiso 1 1 calc R . .
C39 C 0.0986(8) 0.6292(4) 0.1867(5) 0.052(2) Uani 1 1 d . . .
C40 C 0.3524(7) 0.8075(4) 0.0928(5) 0.048(2) Uani 1 1 d . . .
C41 C 0.4433(8) 0.8442(4) 0.1193(6) 0.062(3) Uani 1 1 d . . .
H41 H 0.5088 0.8390 0.1737 0.074 Uiso 1 1 calc R . .
C42 C 0.4388(10) 0.8871(5) 0.0683(7) 0.076(3) Uani 1 1 d . . .
H42 H 0.4998 0.9109 0.0887 0.091 Uiso 1 1 calc R . .
C43 C 0.3438(10) 0.8950(4) -0.0133(7) 0.071(3) Uani 1 1 d . . .
H43 H 0.3403 0.9245 -0.0478 0.085 Uiso 1 1 calc R . .
C44 C 0.2560(8) 0.8602(4) -0.0432(6) 0.059(3) Uani 1 1 d . . .
H44 H 0.1932 0.8659 -0.0990 0.071 Uiso 1 1 calc R . .
C45 C 0.2550(8) 0.8155(4) 0.0063(6) 0.048(2) Uani 1 1 d . . .
C46 C 0.1607(7) 0.7783(4) -0.0338(5) 0.044(2) Uani 1 1 d . . .
H46 H 0.1060 0.7845 -0.0921 0.053 Uiso 1 1 calc R . .
C47 C 0.0507(7) 0.7003(4) -0.0477(5) 0.043(2) Uani 1 1 d . . .
C48 C -0.0519(7) 0.7172(4) -0.1206(5) 0.051(2) Uani 1 1 d . . .
H48 H -0.0624 0.7543 -0.1406 0.061 Uiso 1 1 calc R . .
C49 C -0.1370(7) 0.6786(5) -0.1625(5) 0.062(3) Uani 1 1 d . . .
H49 H -0.2057 0.6902 -0.2103 0.075 Uiso 1 1 calc R . .
C50 C -0.1234(8) 0.6226(5) -0.1355(6) 0.066(3) Uani 1 1 d . . .
H50 H -0.1816 0.5968 -0.1655 0.079 Uiso 1 1 calc R . .
C51 C -0.0212(7) 0.6056(4) -0.0626(6) 0.056(2) Uani 1 1 d . . .
H51 H -0.0111 0.5683 -0.0438 0.067 Uiso 1 1 calc R . .
C52 C 0.0661(7) 0.6441(4) -0.0178(5) 0.043(2) Uani 1 1 d . . .
C53 C 0.2077(8) 0.5806(4) 0.0692(6) 0.056(2) Uani 1 1 d . . .
H53 H 0.1653 0.5553 0.0239 0.067 Uiso 1 1 calc R . .
C54 C 0.3097(9) 0.5587(4) 0.1451(6) 0.063(3) Uani 1 1 d . . .
C55 C 0.3298(10) 0.5002(5) 0.1511(7) 0.086(4) Uani 1 1 d . . .
H55 H 0.2785 0.4768 0.1059 0.104 Uiso 1 1 calc R . .
C56 C 0.4234(11) 0.4766(5) 0.2221(8) 0.102(4) Uani 1 1 d . . .
H56 H 0.4339 0.4376 0.2254 0.122 Uiso 1 1 calc R . .
C57 C 0.5009(10) 0.5107(6) 0.2877(8) 0.095(4) Uani 1 1 d . . .
H57 H 0.5646 0.4947 0.3355 0.114 Uiso 1 1 calc R . .
C58 C 0.4856(8) 0.5679(5) 0.2838(6) 0.069(3) Uani 1 1 d . . .
H58 H 0.5399 0.5904 0.3288 0.082 Uiso 1 1 calc R . .
C59 C 0.3903(8) 0.5937(4) 0.2136(6) 0.055(2) Uani 1 1 d . . .
C60 C 0.4187(8) 0.7116(5) 0.3804(6) 0.069(3) Uani 1 1 d . . .
H60A H 0.3864 0.6941 0.4077 0.104 Uiso 1 1 calc R . .
H60B H 0.4722 0.7395 0.4185 0.104 Uiso 1 1 calc R . .
H60C H 0.4551 0.6833 0.3676 0.104 Uiso 1 1 calc R . .
C91 C -0.1093(9) 0.6693(5) 0.2335(6) 0.070(3) Uani 1 1 d . . .
N1 N -0.0118(6) 0.8556(3) 0.1958(5) 0.0511(19) Uani 1 1 d . . .
N2 N -0.1730(6) 0.7822(4) 0.1418(5) 0.063(2) Uani 1 1 d . . .
N3 N -0.0863(6) 0.7940(4) 0.0227(4) 0.057(2) Uani 1 1 d . . .
N4 N -0.1126(6) 0.6892(4) 0.0573(5) 0.061(2) Uani 1 1 d . . .
N5 N 0.1438(5) 0.7366(3) 0.0033(4) 0.0388(16) Uani 1 1 d . . .
N6 N 0.1703(6) 0.6311(3) 0.0584(4) 0.0458(17) Uani 1 1 d . . .
O1 O 0.1590(5) 0.7785(3) 0.3099(3) 0.0548(16) Uani 1 1 d . . .
O2 O -0.0222(5) 0.6952(3) 0.2459(4) 0.0631(18) Uani 1 1 d . . .
O3 O 0.1430(4) 0.7873(2) 0.1514(3) 0.0447(13) Uani 1 1 d . . .
O4 O 0.1189(5) 0.6828(2) 0.1789(3) 0.0470(14) Uani 1 1 d . . .
O5 O 0.3570(5) 0.7680(3) 0.1436(4) 0.0552(16) Uani 1 1 d . . .
O6 O 0.3772(5) 0.6488(3) 0.2141(4) 0.0573(16) Uani 1 1 d . . .
O7 O 0.3334(5) 0.7382(3) 0.3021(3) 0.0571(17) Uani 1 1 d . . .
H104 H 0.2787 0.7499 0.3030 0.086 Uiso 1 1 d R . .
Yb1 Yb 0.24889(3) 0.712857(16) 0.15470(2) 0.04037(11) Uani 1 1 d . . .
Yb2 Yb 0.01366(3) 0.756088(18) 0.17623(2) 0.04603(13) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H100 O1W H101 110.5 . . ?
O1 C1 C6 123.8(8) . . ?
O1 C1 C2 117.8(9) . . ?
C6 C1 C2 118.4(9) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.5(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.6(10) . . ?
C1 C6 C7 123.8(9) . . ?
C5 C6 C7 116.4(10) . . ?
N1 C7 C6 127.2(10) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C9 C8 C13 120.1(11) . . ?
C9 C8 N1 126.0(11) . . ?
C13 C8 N1 113.9(10) . . ?
C8 C9 C10 121.3(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.6(15) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 119.7(14) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 123.4(15) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 N2 127.1(12) . . ?
C12 C13 C8 116.8(13) . . ?
N2 C13 C8 116.2(9) . . ?
N2 C14 C15 127.0(12) . . ?
N2 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C91 C15 C16 120.9(15) . . ?
C91 C15 C14 123.3(10) . . ?
C16 C15 C14 115.5(15) . . ?
C17 C16 C15 119.4(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.9(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C91 120.1(16) . . ?
C18 C19 H19 120.0 . . ?
C91 C19 H19 120.0 . . ?
O3 C20 C25 121.1(9) . . ?
O3 C20 C21 120.4(8) . . ?
C25 C20 C21 118.5(9) . . ?
C22 C21 C20 120.1(11) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.8(13) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.3(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.6(12) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 119.5(10) . . ?
C20 C25 C26 121.9(9) . . ?
C24 C25 C26 118.6(10) . . ?
N3 C26 C25 125.9(8) . . ?
N3 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
C28 C27 C32 120.5(11) . . ?
C28 C27 N3 124.1(12) . . ?
C32 C27 N3 115.4(9) . . ?
C27 C28 C29 120.0(14) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.1(13) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 122.9(14) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 116.9(14) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
C27 C32 C31 120.5(11) . . ?
C27 C32 N4 116.5(9) . . ?
C31 C32 N4 123.0(13) . . ?
N4 C33 C34 126.6(9) . . ?
N4 C33 H33 116.7 . . ?
C34 C33 H33 116.7 . . ?
C35 C34 C39 118.7(11) . . ?
C35 C34 C33 118.7(10) . . ?
C39 C34 C33 122.5(9) . . ?
C36 C35 C34 122.5(11) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C37 119.1(11) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 120.1(12) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 122.1(10) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
O4 C39 C38 120.5(8) . . ?
O4 C39 C34 121.7(9) . . ?
C38 C39 C34 117.4(9) . . ?
O5 C40 C41 121.7(8) . . ?
O5 C40 C45 121.7(7) . . ?
C41 C40 C45 116.5(8) . . ?
C42 C41 C40 122.6(10) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 119.9(10) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.1(10) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 122.8(10) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C44 C45 C46 118.3(8) . . ?
C44 C45 C40 118.0(8) . . ?
C46 C45 C40 123.6(8) . . ?
N5 C46 C45 126.4(8) . . ?
N5 C46 H46 116.8 . . ?
C45 C46 H46 116.8 . . ?
C48 C47 C52 120.0(8) . . ?
C48 C47 N5 124.9(8) . . ?
C52 C47 N5 115.1(7) . . ?
C49 C48 C47 119.5(9) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.7(9) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 118.9(9) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.6(9) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C47 119.3(8) . . ?
C51 C52 N6 124.1(8) . . ?
C47 C52 N6 116.6(7) . . ?
N6 C53 C54 126.6(9) . . ?
N6 C53 H53 116.7 . . ?
C54 C53 H53 116.7 . . ?
C55 C54 C59 118.2(9) . . ?
C55 C54 C53 118.7(10) . . ?
C59 C54 C53 123.0(9) . . ?
C56 C55 C54 121.6(11) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C55 119.8(11) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 120.5(10) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 121.8(10) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
O6 C59 C58 119.6(9) . . ?
O6 C59 C54 122.3(8) . . ?
C58 C59 C54 118.1(9) . . ?
O7 C60 H60A 109.5 . . ?
O7 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O7 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C91 C15 122.7(12) . . ?
O2 C91 C19 119.3(12) . . ?
C15 C91 C19 118.0(11) . . ?
C7 N1 C8 115.7(9) . . ?
C7 N1 Yb2 130.1(6) . . ?
C8 N1 Yb2 114.2(6) . . ?
C14 N2 C13 119.5(11) . . ?
C14 N2 Yb2 126.8(9) . . ?
C13 N2 Yb2 113.7(7) . . ?
C26 N3 C27 119.5(9) . . ?
C26 N3 Yb2 124.7(6) . . ?
C27 N3 Yb2 115.8(7) . . ?
C33 N4 C32 120.1(9) . . ?
C33 N4 Yb2 124.8(7) . . ?
C32 N4 Yb2 115.0(7) . . ?
C46 N5 C47 119.4(7) . . ?
C46 N5 Yb1 128.1(5) . . ?
C47 N5 Yb1 112.5(5) . . ?
C53 N6 C52 118.9(8) . . ?
C53 N6 Yb1 129.8(6) . . ?
C52 N6 Yb1 111.3(5) . . ?
C1 O1 Yb2 138.0(6) . . ?
C91 O2 Yb2 137.2(7) . . ?
C20 O3 Yb2 122.4(5) . . ?
C20 O3 Yb1 126.4(5) . . ?
Yb2 O3 Yb1 110.9(2) . . ?
C39 O4 Yb1 125.2(5) . . ?
C39 O4 Yb2 122.5(5) . . ?
Yb1 O4 Yb2 112.1(2) . . ?
C40 O5 Yb1 140.0(5) . . ?
C59 O6 Yb1 140.8(6) . . ?
C60 O7 Yb1 131.6(6) . . ?
C60 O7 H104 113.9 . . ?
Yb1 O7 H104 103.1 . . ?
O5 Yb1 O6 90.5(2) . . ?
O5 Yb1 O4 160.2(2) . . ?
O6 Yb1 O4 104.5(2) . . ?
O5 Yb1 O3 92.7(2) . . ?
O6 Yb1 O3 156.1(2) . . ?
O4 Yb1 O3 68.3(2) . . ?
O5 Yb1 O7 91.7(2) . . ?
O6 Yb1 O7 81.2(2) . . ?
O4 Yb1 O7 78.1(2) . . ?
O3 Yb1 O7 75.05(19) . . ?
O5 Yb1 N5 76.0(2) . . ?
O6 Yb1 N5 124.1(2) . . ?
O4 Yb1 N5 104.9(2) . . ?
O3 Yb1 N5 79.6(2) . . ?
O7 Yb1 N5 151.2(2) . . ?
O5 Yb1 N6 118.3(2) . . ?
O6 Yb1 N6 74.7(2) . . ?
O4 Yb1 N6 78.8(2) . . ?
O3 Yb1 N6 123.6(2) . . ?
O7 Yb1 N6 140.9(2) . . ?
N5 Yb1 N6 66.0(2) . . ?
O5 Yb1 Yb2 126.82(17) . . ?
O6 Yb1 Yb2 134.54(17) . . ?
O4 Yb1 Yb2 33.98(14) . . ?
O3 Yb1 Yb2 34.37(14) . . ?
O7 Yb1 Yb2 73.65(14) . . ?
N5 Yb1 Yb2 92.79(15) . . ?
N6 Yb1 Yb2 102.47(17) . . ?
O5 Yb1 H104 101.5 . . ?
O6 Yb1 H104 96.0 . . ?
O4 Yb1 H104 64.6 . . ?
O3 Yb1 H104 60.1 . . ?
O7 Yb1 H104 17.9 . . ?
N5 Yb1 H104 139.6 . . ?
N6 Yb1 H104 138.8 . . ?
Yb2 Yb1 H104 55.8 . . ?
O2 Yb2 O1 83.2(2) . . ?
O2 Yb2 O4 82.5(2) . . ?
O1 Yb2 O4 87.5(2) . . ?
O2 Yb2 O3 145.7(2) . . ?
O1 Yb2 O3 77.6(2) . . ?
O4 Yb2 O3 68.63(19) . . ?
O2 Yb2 N1 115.9(2) . . ?
O1 Yb2 N1 74.5(2) . . ?
O4 Yb2 N1 151.7(2) . . ?
O3 Yb2 N1 86.0(2) . . ?
O2 Yb2 N2 74.2(3) . . ?
O1 Yb2 N2 115.8(2) . . ?
O4 Yb2 N2 144.1(3) . . ?
O3 Yb2 N2 139.9(3) . . ?
N1 Yb2 N2 64.2(3) . . ?
O2 Yb2 N4 79.2(2) . . ?
O1 Yb2 N4 154.3(3) . . ?
O4 Yb2 N4 71.8(2) . . ?
O3 Yb2 N4 107.4(2) . . ?
N1 Yb2 N4 130.3(3) . . ?
N2 Yb2 N4 77.2(3) . . ?
O2 Yb2 N3 136.6(2) . . ?
O1 Yb2 N3 139.1(3) . . ?
O4 Yb2 N3 104.0(2) . . ?
O3 Yb2 N3 70.8(2) . . ?
N1 Yb2 N3 78.0(2) . . ?
N2 Yb2 N3 76.9(3) . . ?
N4 Yb2 N3 63.2(3) . . ?
O2 Yb2 Yb1 114.53(18) . . ?
O1 Yb2 Yb1 80.95(16) . . ?
O4 Yb2 Yb1 33.93(13) . . ?
O3 Yb2 Yb1 34.70(14) . . ?
N1 Yb2 Yb1 119.77(16) . . ?
N2 Yb2 Yb1 162.57(17) . . ?
N4 Yb2 Yb1 89.38(18) . . ?
N3 Yb2 Yb1 87.24(16) . . ?
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
O1W H100 0.8522 . ?
O1W H101 0.8546 . ?
C1 O1 1.338(10) . ?
C1 C6 1.399(13) . ?
C1 C2 1.418(12) . ?
C2 C3 1.363(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(13) . ?
C7 N1 1.296(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(15) . ?
C8 C13 1.418(15) . ?
C8 N1 1.431(12) . ?
C9 C10 1.401(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(14) . ?
C12 H12 0.9300 . ?
C13 N2 1.396(14) . ?
C14 N2 1.300(14) . ?
C14 C15 1.445(18) . ?
C14 H14 0.9300 . ?
C15 C91 1.415(17) . ?
C15 C16 1.433(16) . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.41(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(17) . ?
C18 H18 0.9300 . ?
C19 C91 1.421(17) . ?
C19 H19 0.9300 . ?
C20 O3 1.341(10) . ?
C20 C25 1.389(12) . ?
C20 C21 1.399(12) . ?
C21 C22 1.376(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.423(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.472(14) . ?
C26 N3 1.273(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(14) . ?
C27 C32 1.383(15) . ?
C27 N3 1.414(12) . ?
C28 C29 1.395(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(14) . ?
C31 H31 0.9300 . ?
C32 N4 1.448(13) . ?
C33 N4 1.275(13) . ?
C33 C34 1.429(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.409(14) . ?
C34 C39 1.426(12) . ?
C35 C36 1.363(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.401(13) . ?
C38 H38 0.9300 . ?
C39 O4 1.325(10) . ?
C40 O5 1.305(10) . ?
C40 C41 1.415(12) . ?
C40 C45 1.440(12) . ?
C41 C42 1.366(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.346(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.408(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.432(11) . ?
C46 N5 1.301(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.396(11) . ?
C47 C52 1.405(11) . ?
C47 N5 1.421(10) . ?
C48 C49 1.371(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.394(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.392(11) . ?
C51 H51 0.9300 . ?
C52 N6 1.410(10) . ?
C53 N6 1.277(11) . ?
C53 C54 1.452(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.402(14) . ?
C54 C59 1.415(13) . ?
C55 C56 1.373(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.366(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.363(15) . ?
C57 H57 0.9300 . ?
C58 C59 1.401(12) . ?
C58 H58 0.9300 . ?
C59 O6 1.316(10) . ?
C60 O7 1.424(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C91 O2 1.302(11) . ?
N1 Yb2 2.435(7) . ?
N2 Yb2 2.483(8) . ?
N3 Yb2 2.540(8) . ?
N4 Yb2 2.491(8) . ?
N5 Yb1 2.406(6) . ?
N6 Yb1 2.440(7) . ?
O1 Yb2 2.245(5) . ?
O2 Yb2 2.189(6) . ?
O3 Yb2 2.292(5) . ?
O3 Yb1 2.312(6) . ?
O4 Yb1 2.285(5) . ?
O4 Yb2 2.287(6) . ?
O5 Yb1 2.136(6) . ?
O6 Yb1 2.158(6) . ?
O7 Yb1 2.375(5) . ?
O7 H104 0.8500 . ?
Yb1 Yb2 3.7927(9) . ?
Yb1 H104 2.6980 . ?
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
O7 H104 O1 0.85 1.93 2.782(9) 177.4 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195679
