#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308193.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_4308193
loop_
_publ_author_name
'Chengfu Pi'
'Ruiting Liu'
'Pengzhi Zheng'
'Zhenxia Chen'
'Xigeng Zhou'
_publ_section_title
;
Selective Reaction Based on the Linked Diamido Ligands of Dinuclear
Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5252
_journal_page_last               5259
_journal_paper_doi               10.1021/ic070203p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H70 N6 Yb2'
_chemical_formula_weight         1125.22
_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                104.092(4)
_cell_angle_beta                 113.479(4)
_cell_angle_gamma                103.867(5)
_cell_formula_units_Z            2
_cell_length_a                   13.573(4)
_cell_length_b                   13.804(5)
_cell_length_c                   16.113(5)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.413
_cell_volume                     2485.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        8.75
_exptl_absorpt_coefficient_mu    3.778
_exptl_absorpt_correction_T_max  0.7038
_exptl_absorpt_correction_T_min  0.3969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0356
_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)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                6383
_reflns_number_total             8637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070203p-file002_4.cif
_cod_data_source_block           f60109a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2486.0(14)
_cod_database_code               4308193
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_assembly
_atom_site_disorder_group
Yb1 Yb -0.19198(2) 0.44972(2) 0.645254(19) 0.04680(9) Uani 1 1 d . . .
Yb2 Yb 0.31558(2) 0.32533(2) 0.740587(17) 0.04026(9) Uani 1 1 d . . .
N1 N -0.2158(4) 0.2912(4) 0.5368(3) 0.0445(12) Uani 1 1 d . . .
N2 N -0.1298(4) 0.3266(4) 0.6985(3) 0.0434(11) Uani 1 1 d . . .
N3 N -0.1777(4) 0.1512(4) 0.5884(3) 0.0466(12) Uani 1 1 d . . .
H3A H -0.1660 0.1205 0.5418 0.056 Uiso 1 1 calc R . .
N4 N 0.2347(4) 0.2832(4) 0.8333(3) 0.0386(11) Uani 1 1 d . . .
N5 N 0.4149(4) 0.2904(4) 0.8749(3) 0.0408(11) Uani 1 1 d . . .
N6 N 0.3350(4) 0.2426(4) 0.9721(3) 0.0483(12) Uani 1 1 d . . .
H6A H 0.3988 0.2745 1.0267 0.058 Uiso 1 1 calc R . .
C1 C 0.0163(18) 0.590(2) 0.7449(12) 0.184(14) Uani 1 1 d . . .
H1 H 0.0617 0.5875 0.8048 0.220 Uiso 1 1 calc R . .
C2 C -0.048(2) 0.6458(11) 0.730(3) 0.185(12) Uani 1 1 d . . .
H2 H -0.0581 0.6904 0.7775 0.221 Uiso 1 1 calc R . .
C3 C -0.0985(12) 0.6272(18) 0.635(2) 0.139(6) Uani 1 1 d . . .
H3 H -0.1494 0.6571 0.6032 0.167 Uiso 1 1 calc R . .
C4 C -0.064(2) 0.5616(18) 0.5956(12) 0.156(8) Uani 1 1 d . . .
H4 H -0.0848 0.5334 0.5297 0.187 Uiso 1 1 calc R . .
C5 C 0.0079(14) 0.5412(14) 0.667(3) 0.169(10) Uani 1 1 d . . .
H5 H 0.0467 0.4955 0.6591 0.203 Uiso 1 1 calc R . .
C6 C -0.3025(11) 0.502(2) 0.7353(10) 0.157(8) Uani 1 1 d . . .
H6 H -0.2551 0.5478 0.8006 0.189 Uiso 1 1 calc R . .
C7 C -0.3454(14) 0.5282(13) 0.6545(19) 0.143(6) Uani 1 1 d . . .
H7 H -0.3347 0.5977 0.6557 0.172 Uiso 1 1 calc R . .
C8 C -0.4046(11) 0.4379(19) 0.5745(10) 0.121(5) Uani 1 1 d . . .
H8 H -0.4403 0.4342 0.5105 0.145 Uiso 1 1 calc R . .
C9 C -0.4045(9) 0.3538(12) 0.6011(14) 0.125(4) Uani 1 1 d . . .
H9 H -0.4393 0.2815 0.5595 0.150 Uiso 1 1 calc R . .
C10 C -0.3458(14) 0.3919(18) 0.6973(16) 0.130(5) Uani 1 1 d . . .
H10 H -0.3353 0.3494 0.7344 0.156 Uiso 1 1 calc R . .
C11 C 0.3104(7) 0.5130(5) 0.8075(6) 0.065(2) Uani 1 1 d . . .
H11 H 0.2590 0.5160 0.8318 0.079 Uiso 1 1 calc R . .
C12 C 0.2863(8) 0.4948(6) 0.7113(6) 0.078(2) Uani 1 1 d . . .
H12 H 0.2158 0.4837 0.6596 0.094 Uiso 1 1 calc R . .
C13 C 0.3854(9) 0.4960(6) 0.7064(7) 0.081(3) Uani 1 1 d . . .
H13 H 0.3934 0.4855 0.6506 0.097 Uiso 1 1 calc R . .
C14 C 0.4693(7) 0.5151(6) 0.7967(7) 0.077(2) Uani 1 1 d . . .
H14 H 0.5449 0.5202 0.8136 0.092 Uiso 1 1 calc R . .
C15 C 0.4236(7) 0.5257(5) 0.8595(5) 0.0653(19) Uani 1 1 d . . .
H15 H 0.4630 0.5393 0.9259 0.078 Uiso 1 1 calc R . .
C16 C 0.1551(6) 0.1461(6) 0.5943(5) 0.065(2) Uani 1 1 d . . .
H16 H 0.0853 0.1182 0.5939 0.078 Uiso 1 1 calc R . .
C17 C 0.1805(8) 0.2197(7) 0.5534(5) 0.077(2) Uani 1 1 d . . .
H17 H 0.1314 0.2505 0.5211 0.092 Uiso 1 1 calc R . .
C18 C 0.2932(8) 0.2387(6) 0.5700(5) 0.076(2) Uani 1 1 d . . .
H18 H 0.3332 0.2846 0.5505 0.091 Uiso 1 1 calc R . .
C19 C 0.3350(7) 0.1779(7) 0.6201(6) 0.078(2) Uani 1 1 d . . .
H19 H 0.4085 0.1752 0.6403 0.094 Uiso 1 1 calc R . .
C20 C 0.2508(9) 0.1218(6) 0.6352(5) 0.077(2) Uani 1 1 d . . .
H20 H 0.2573 0.0748 0.6680 0.092 Uiso 1 1 calc R . .
C21 C -0.1734(5) 0.2549(5) 0.6064(4) 0.0417(13) Uani 1 1 d . . .
C22 C -0.0343(5) 0.3316(4) 0.7793(4) 0.0368(12) Uani 1 1 d . . .
C23 C 0.0524(4) 0.2999(4) 0.7720(4) 0.0357(12) Uani 1 1 d . . .
H23 H 0.0436 0.2689 0.7101 0.043 Uiso 1 1 calc R . .
C24 C 0.1518(5) 0.3123(4) 0.8531(4) 0.0373(12) Uani 1 1 d . . .
C25 C 0.1657(5) 0.3592(5) 0.9451(4) 0.0451(14) Uani 1 1 d . . .
H25 H 0.2322 0.3702 1.0007 0.054 Uiso 1 1 calc R . .
C26 C 0.0783(5) 0.3898(5) 0.9530(4) 0.0519(16) Uani 1 1 d . . .
H26 H 0.0866 0.4200 1.0149 0.062 Uiso 1 1 calc R . .
C27 C -0.0201(5) 0.3770(5) 0.8723(4) 0.0482(15) Uani 1 1 d . . .
H27 H -0.0768 0.3986 0.8800 0.058 Uiso 1 1 calc R . .
C28 C 0.3301(5) 0.2719(5) 0.8961(4) 0.0404(13) Uani 1 1 d . . .
C29 C -0.2716(5) 0.2249(5) 0.4329(4) 0.0505(15) Uani 1 1 d . . .
H29 H -0.3181 0.1520 0.4218 0.061 Uiso 1 1 calc R . .
C30 C -0.3511(6) 0.2703(6) 0.3739(5) 0.075(2) Uani 1 1 d . . .
H30A H -0.3077 0.3453 0.3902 0.090 Uiso 1 1 calc R . .
H30B H -0.4123 0.2676 0.3910 0.090 Uiso 1 1 calc R . .
C31 C -0.4049(9) 0.2085(8) 0.2646(6) 0.103(3) Uani 1 1 d . . .
H31A H -0.4574 0.1364 0.2471 0.124 Uiso 1 1 calc R . .
H31B H -0.4503 0.2442 0.2298 0.124 Uiso 1 1 calc R . .
C32 C -0.3181(11) 0.2002(8) 0.2326(6) 0.118(4) Uani 1 1 d . . .
H32A H -0.2737 0.2711 0.2397 0.142 Uiso 1 1 calc R . .
H32B H -0.3577 0.1535 0.1639 0.142 Uiso 1 1 calc R . .
C33 C -0.2377(9) 0.1563(7) 0.2909(6) 0.098(3) Uani 1 1 d . . .
H33A H -0.1770 0.1597 0.2730 0.117 Uiso 1 1 calc R . .
H33B H -0.2802 0.0810 0.2747 0.117 Uiso 1 1 calc R . .
C34 C -0.1822(6) 0.2176(6) 0.4011(5) 0.072(2) Uani 1 1 d . . .
H34A H -0.1371 0.1813 0.4353 0.086 Uiso 1 1 calc R . .
H34B H -0.1296 0.2898 0.4190 0.086 Uiso 1 1 calc R . .
C35 C -0.2016(5) 0.0916(5) 0.6460(4) 0.0520(15) Uani 1 1 d . . .
H35A H -0.1680 0.1429 0.7132 0.062 Uiso 1 1 calc R . .
C36 C -0.3316(6) 0.0391(7) 0.6050(6) 0.081(2) Uani 1 1 d . . .
H36A H -0.3665 -0.0077 0.5369 0.097 Uiso 1 1 calc R . .
H36B H -0.3637 0.0947 0.6078 0.097 Uiso 1 1 calc R . .
C37 C -0.3628(8) -0.0267(8) 0.6606(7) 0.105(3) Uani 1 1 d . . .
H37A H -0.3341 0.0204 0.7275 0.127 Uiso 1 1 calc R . .
H37B H -0.4465 -0.0615 0.6301 0.127 Uiso 1 1 calc R . .
C38 C -0.3098(10) -0.1103(7) 0.6598(7) 0.110(4) Uani 1 1 d . . .
H38A H -0.3446 -0.1614 0.5932 0.132 Uiso 1 1 calc R . .
H38B H -0.3266 -0.1496 0.6981 0.132 Uiso 1 1 calc R . .
C39 C -0.1790(9) -0.0600(7) 0.7016(7) 0.094(3) Uani 1 1 d . . .
H39A H -0.1487 -0.1168 0.6958 0.113 Uiso 1 1 calc R . .
H39B H -0.1433 -0.0157 0.7705 0.113 Uiso 1 1 calc R . .
C40 C -0.1474(7) 0.0090(6) 0.6483(5) 0.0663(19) Uani 1 1 d . . .
H40A H -0.0637 0.0452 0.6807 0.080 Uiso 1 1 calc R . .
H40B H -0.1730 -0.0372 0.5818 0.080 Uiso 1 1 calc R . .
C41 C 0.5195(5) 0.2678(5) 0.9230(4) 0.0420(13) Uani 1 1 d . . .
H41 H 0.5386 0.2817 0.9913 0.050 Uiso 1 1 calc R . .
C42 C 0.6191(5) 0.3442(5) 0.9214(5) 0.0556(16) Uani 1 1 d . . .
H42A H 0.5981 0.3356 0.8542 0.067 Uiso 1 1 calc R . .
H42B H 0.6328 0.4180 0.9569 0.067 Uiso 1 1 calc R . .
C43 C 0.7292(6) 0.3237(6) 0.9664(6) 0.071(2) Uani 1 1 d . . .
H43A H 0.7899 0.3723 0.9618 0.085 Uiso 1 1 calc R . .
H43B H 0.7542 0.3385 1.0351 0.085 Uiso 1 1 calc R . .
C44 C 0.7111(6) 0.2098(6) 0.9159(6) 0.079(2) Uani 1 1 d . . .
H44A H 0.7822 0.1980 0.9477 0.095 Uiso 1 1 calc R . .
H44B H 0.6923 0.1966 0.8484 0.095 Uiso 1 1 calc R . .
C45 C 0.6134(6) 0.1317(6) 0.9189(6) 0.075(2) Uani 1 1 d . . .
H45A H 0.6354 0.1407 0.9862 0.089 Uiso 1 1 calc R . .
H45B H 0.6009 0.0583 0.8835 0.089 Uiso 1 1 calc R . .
C46 C 0.5014(5) 0.1509(5) 0.8736(5) 0.0599(18) Uani 1 1 d . . .
H46A H 0.4421 0.1033 0.8803 0.072 Uiso 1 1 calc R . .
H46B H 0.4747 0.1340 0.8044 0.072 Uiso 1 1 calc R . .
C47 C 0.2402(5) 0.1614(5) 0.9678(5) 0.0520(16) Uani 1 1 d . . .
H47 H 0.1680 0.1713 0.9326 0.062 Uiso 1 1 calc R . .
C48 C 0.2265(10) 0.0529(7) 0.9184(11) 0.182(7) Uani 1 1 d . . .
H48A H 0.3013 0.0464 0.9461 0.218 Uiso 1 1 calc R . .
H48B H 0.2012 0.0399 0.8499 0.218 Uiso 1 1 calc R . .
C49 C 0.1344(10) -0.0390(8) 0.9261(11) 0.168(6) Uani 1 1 d . . .
H49A H 0.0553 -0.0488 0.8835 0.201 Uiso 1 1 calc R . .
H49B H 0.1436 -0.1075 0.9091 0.201 Uiso 1 1 calc R . .
C50 C 0.1657(10) 0.0065(9) 1.0345(10) 0.121(4) Uani 1 1 d . . .
H50A H 0.1140 -0.0456 1.0446 0.145 Uiso 1 1 calc R . .
H50B H 0.2437 0.0110 1.0736 0.145 Uiso 1 1 calc R . .
C51 C 0.1610(11) 0.1094(13) 1.0725(10) 0.167(6) Uani 1 1 d . . .
H51A H 0.1727 0.1269 1.1386 0.201 Uiso 1 1 calc R . .
H51B H 0.0885 0.1137 1.0310 0.201 Uiso 1 1 calc R . .
C52 C 0.2638(8) 0.1806(11) 1.0692(7) 0.165(6) Uani 1 1 d . . .
H52A H 0.2801 0.2558 1.1027 0.198 Uiso 1 1 calc R . .
H52B H 0.3320 0.1657 1.1034 0.198 Uiso 1 1 calc R . .
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'
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
N2 Yb1 N1 59.02(16) . . ?
N2 Yb1 C5 88.7(5) . . ?
N1 Yb1 C5 90.8(7) . . ?
N2 Yb1 C4 114.9(9) . . ?
N1 Yb1 C4 91.7(6) . . ?
C5 Yb1 C4 30.2(4) . . ?
N2 Yb1 C3 136.0(4) . . ?
N1 Yb1 C3 118.6(8) . . ?
C5 Yb1 C3 48.0(5) . . ?
C4 Yb1 C3 28.8(4) . . ?
N2 Yb1 C2 117.2(9) . . ?
N1 Yb1 C2 137.0(4) . . ?
C5 Yb1 C2 47.0(6) . . ?
C4 Yb1 C2 48.6(5) . . ?
C3 Yb1 C2 30.3(5) . . ?
N2 Yb1 C1 90.1(7) . . ?
N1 Yb1 C1 114.7(9) . . ?
C5 Yb1 C1 27.5(5) . . ?
C4 Yb1 C1 48.4(5) . . ?
C3 Yb1 C1 48.8(6) . . ?
C2 Yb1 C1 29.2(5) . . ?
N2 Yb1 C6 105.0(6) . . ?
N1 Yb1 C6 134.2(5) . . ?
C5 Yb1 C6 133.9(9) . . ?
C4 Yb1 C6 131.1(10) . . ?
C3 Yb1 C6 102.3(10) . . ?
C2 Yb1 C6 88.8(6) . . ?
C1 Yb1 C6 107.3(9) . . ?
N2 Yb1 C10 84.4(3) . . ?
N1 Yb1 C10 104.1(6) . . ?
C5 Yb1 C10 157.2(11) . . ?
C4 Yb1 C10 159.8(9) . . ?
C3 Yb1 C10 131.7(8) . . ?
C2 Yb1 C10 118.6(7) . . ?
C1 Yb1 C10 130.5(8) . . ?
C6 Yb1 C10 30.6(4) . . ?
N2 Yb1 C9 94.8(5) . . ?
N1 Yb1 C9 86.0(3) . . ?
C5 Yb1 C9 173.1(11) . . ?
C4 Yb1 C9 143.7(9) . . ?
C3 Yb1 C9 129.1(6) . . ?
C2 Yb1 C9 134.9(6) . . ?
C1 Yb1 C9 157.9(9) . . ?
C6 Yb1 C9 50.7(4) . . ?
C10 Yb1 C9 29.6(3) . . ?
N2 Yb1 C8 124.7(5) . . ?
N1 Yb1 C8 100.4(5) . . ?
C5 Yb1 C8 146.0(7) . . ?
C4 Yb1 C8 116.6(9) . . ?
C3 Yb1 C8 99.3(6) . . ?
C2 Yb1 C8 111.4(9) . . ?
C1 Yb1 C8 140.5(10) . . ?
C6 Yb1 C8 50.5(4) . . ?
C10 Yb1 C8 48.8(4) . . ?
C9 Yb1 C8 29.9(4) . . ?
N2 Yb1 C7 133.1(4) . . ?
N1 Yb1 C7 130.0(5) . . ?
C5 Yb1 C7 130.7(5) . . ?
C4 Yb1 C7 110.9(9) . . ?
C3 Yb1 C7 84.6(7) . . ?
C2 Yb1 C7 85.8(7) . . ?
C1 Yb1 C7 113.4(10) . . ?
C6 Yb1 C7 30.9(4) . . ?
C10 Yb1 C7 49.2(4) . . ?
C9 Yb1 C7 49.4(4) . . ?
C8 Yb1 C7 29.7(4) . . ?
N4 Yb2 N5 58.56(15) . . ?
N4 Yb2 C18 138.6(2) . . ?
N5 Yb2 C18 125.0(2) . . ?
N4 Yb2 C11 84.4(2) . . ?
N5 Yb2 C11 105.9(2) . . ?
C18 Yb2 C11 124.5(3) . . ?
N4 Yb2 C12 109.4(2) . . ?
N5 Yb2 C12 135.0(2) . . ?
C18 Yb2 C12 93.3(3) . . ?
C11 Yb2 C12 31.3(2) . . ?
N4 Yb2 C15 91.9(2) . . ?
N5 Yb2 C15 84.8(2) . . ?
C18 Yb2 C15 128.5(3) . . ?
C11 Yb2 C15 30.6(2) . . ?
C12 Yb2 C15 50.8(2) . . ?
N4 Yb2 C19 121.0(3) . . ?
N5 Yb2 C19 95.0(2) . . ?
C18 Yb2 C19 30.7(2) . . ?
C11 Yb2 C19 153.5(3) . . ?
C12 Yb2 C19 123.3(3) . . ?
C15 Yb2 C19 141.2(3) . . ?
N4 Yb2 C13 135.5(2) . . ?
N5 Yb2 C13 126.5(3) . . ?
C18 Yb2 C13 79.3(3) . . ?
C11 Yb2 C13 51.1(2) . . ?
C12 Yb2 C13 30.8(2) . . ?
C15 Yb2 C13 50.6(2) . . ?
C19 Yb2 C13 103.2(3) . . ?
N4 Yb2 C17 114.0(2) . . ?
N5 Yb2 C17 138.1(2) . . ?
C18 Yb2 C17 31.1(2) . . ?
C11 Yb2 C17 114.7(3) . . ?
C12 Yb2 C17 86.9(3) . . ?
C15 Yb2 C17 136.7(2) . . ?
C19 Yb2 C17 50.9(2) . . ?
C13 Yb2 C17 88.9(3) . . ?
N4 Yb2 C14 122.2(2) . . ?
N5 Yb2 C14 96.3(3) . . ?
C18 Yb2 C14 99.1(3) . . ?
C11 Yb2 C14 50.9(2) . . ?
C12 Yb2 C14 50.5(3) . . ?
C15 Yb2 C14 30.8(2) . . ?
C19 Yb2 C14 111.6(3) . . ?
C13 Yb2 C14 30.2(2) . . ?
C17 Yb2 C14 117.1(3) . . ?
N4 Yb2 C20 92.3(2) . . ?
N5 Yb2 C20 87.6(2) . . ?
C18 Yb2 C20 50.4(2) . . ?
C11 Yb2 C20 161.5(3) . . ?
C12 Yb2 C20 137.4(2) . . ?
C15 Yb2 C20 167.8(3) . . ?
C19 Yb2 C20 30.3(2) . . ?
C13 Yb2 C20 129.7(2) . . ?
C17 Yb2 C20 50.5(2) . . ?
C14 Yb2 C20 141.8(3) . . ?
N4 Yb2 C16 88.2(2) . . ?
N5 Yb2 C16 110.7(2) . . ?
C18 Yb2 C16 50.8(2) . . ?
C11 Yb2 C16 131.3(3) . . ?
C12 Yb2 C16 112.0(3) . . ?
C15 Yb2 C16 161.6(3) . . ?
C19 Yb2 C16 50.3(2) . . ?
C13 Yb2 C16 119.6(3) . . ?
C17 Yb2 C16 30.8(2) . . ?
C14 Yb2 C16 147.5(3) . . ?
C20 Yb2 C16 30.2(2) . . ?
C21 N1 C29 123.2(5) . . ?
C21 N1 Yb1 92.7(3) . . ?
C29 N1 Yb1 143.0(4) . . ?
C21 N2 C22 123.3(4) . . ?
C21 N2 Yb1 93.0(3) . . ?
C22 N2 Yb1 135.3(4) . . ?
C21 N3 C35 121.8(5) . . ?
C21 N3 H3A 119.1 . . ?
C35 N3 H3A 119.1 . . ?
C28 N4 C24 127.4(4) . . ?
C28 N4 Yb2 93.5(3) . . ?
C24 N4 Yb2 131.9(3) . . ?
C28 N5 C41 122.9(5) . . ?
C28 N5 Yb2 94.7(3) . . ?
C41 N5 Yb2 141.2(3) . . ?
C28 N6 C47 124.9(5) . . ?
C28 N6 H6A 117.6 . . ?
C47 N6 H6A 117.6 . . ?
C5 C1 C2 108.6(19) . . ?
C5 C1 Yb1 75.3(8) . . ?
C2 C1 Yb1 75.2(10) . . ?
C5 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
Yb1 C1 H1 115.9 . . ?
C1 C2 C3 107.0(16) . . ?
C1 C2 C5 34.4(9) . . ?
C3 C2 C5 72.6(11) . . ?
C1 C2 Yb1 75.6(9) . . ?
C3 C2 Yb1 74.7(8) . . ?
C5 C2 Yb1 66.1(5) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C5 C2 H2 160.9 . . ?
Yb1 C2 H2 115.5 . . ?
C4 C3 C2 107.4(15) . . ?
C4 C3 Yb1 75.2(8) . . ?
C2 C3 Yb1 75.0(8) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Yb1 C3 H3 115.8 . . ?
C3 C4 C5 106.1(15) . . ?
C3 C4 Yb1 76.1(7) . . ?
C5 C4 Yb1 74.8(7) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
Yb1 C4 H4 114.8 . . ?
C1 C5 C4 110.9(18) . . ?
C1 C5 C2 37.0(13) . . ?
C4 C5 C2 73.9(10) . . ?
C1 C5 Yb1 77.2(9) . . ?
C4 C5 Yb1 75.0(6) . . ?
C2 C5 Yb1 66.9(6) . . ?
C1 C5 H5 124.5 . . ?
C4 C5 H5 124.5 . . ?
C2 C5 H5 161.5 . . ?
Yb1 C5 H5 115.0 . . ?
C10 C6 C7 103.8(13) . . ?
C10 C6 Yb1 74.8(6) . . ?
C7 C6 Yb1 75.8(6) . . ?
C10 C6 H6 128.1 . . ?
C7 C6 H6 128.1 . . ?
Yb1 C6 H6 114.3 . . ?
C8 C7 C6 108.7(14) . . ?
C8 C7 Yb1 74.7(6) . . ?
C6 C7 Yb1 73.3(6) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Yb1 C7 H7 118.3 . . ?
C7 C8 C9 108.9(13) . . ?
C7 C8 Yb1 75.6(6) . . ?
C9 C8 Yb1 74.6(5) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Yb1 C8 H8 116.2 . . ?
C10 C9 C8 107.3(14) . . ?
C10 C9 Yb1 74.9(6) . . ?
C8 C9 Yb1 75.6(6) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
Yb1 C9 H9 115.4 . . ?
C9 C10 C6 111.2(14) . . ?
C9 C10 Yb1 75.5(6) . . ?
C6 C10 Yb1 74.6(7) . . ?
C9 C10 H10 124.4 . . ?
C6 C10 H10 124.4 . . ?
Yb1 C10 H10 117.1 . . ?
C15 C11 C12 107.2(7) . . ?
C15 C11 Yb2 75.0(4) . . ?
C12 C11 Yb2 74.5(4) . . ?
C15 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
Yb2 C11 H11 116.3 . . ?
C13 C12 C11 107.7(7) . . ?
C13 C12 Yb2 75.0(4) . . ?
C11 C12 Yb2 74.2(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Yb2 C12 H12 116.8 . . ?
C14 C13 C12 108.4(7) . . ?
C14 C13 Yb2 75.1(4) . . ?
C12 C13 Yb2 74.3(4) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Yb2 C13 H13 116.8 . . ?
C13 C14 C15 108.3(7) . . ?
C13 C14 Yb2 74.7(5) . . ?
C15 C14 Yb2 74.2(4) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Yb2 C14 H14 117.3 . . ?
C11 C15 C14 108.4(7) . . ?
C11 C15 Yb2 74.3(4) . . ?
C14 C15 Yb2 75.0(4) . . ?
C11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Yb2 C15 H15 116.9 . . ?
C20 C16 C17 107.9(7) . . ?
C20 C16 Yb2 74.5(4) . . ?
C17 C16 Yb2 73.4(4) . . ?
C20 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Yb2 C16 H16 118.0 . . ?
C16 C17 C18 107.0(7) . . ?
C16 C17 Yb2 75.8(4) . . ?
C18 C17 Yb2 73.6(4) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
Yb2 C17 H17 116.4 . . ?
C19 C18 C17 108.0(7) . . ?
C19 C18 Yb2 75.3(4) . . ?
C17 C18 Yb2 75.3(4) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Yb2 C18 H18 115.5 . . ?
C20 C19 C18 108.3(7) . . ?
C20 C19 Yb2 75.8(4) . . ?
C18 C19 Yb2 74.0(4) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
Yb2 C19 H19 116.4 . . ?
C19 C20 C16 108.7(7) . . ?
C19 C20 Yb2 73.9(4) . . ?
C16 C20 Yb2 75.3(4) . . ?
C19 C20 H20 125.6 . . ?
C16 C20 H20 125.6 . . ?
Yb2 C20 H20 117.1 . . ?
N1 C21 N2 114.8(5) . . ?
N1 C21 N3 123.5(5) . . ?
N2 C21 N3 121.7(5) . . ?
N1 C21 Yb1 58.2(3) . . ?
N2 C21 Yb1 57.0(3) . . ?
N3 C21 Yb1 171.8(4) . . ?
C23 C22 C27 117.8(5) . . ?
C23 C22 N2 122.8(5) . . ?
C27 C22 N2 119.2(5) . . ?
C22 C23 C24 122.9(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 N4 125.5(5) . . ?
C23 C24 N4 115.6(5) . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C22 119.7(5) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
N5 C28 N4 113.2(5) . . ?
N5 C28 N6 124.1(5) . . ?
N4 C28 N6 122.7(5) . . ?
N5 C28 Yb2 56.7(3) . . ?
N4 C28 Yb2 56.6(3) . . ?
N6 C28 Yb2 178.5(4) . . ?
N1 C29 C30 110.0(5) . . ?
N1 C29 C34 110.8(5) . . ?
C30 C29 C34 110.7(6) . . ?
N1 C29 H29 108.4 . . ?
C30 C29 H29 108.4 . . ?
C34 C29 H29 108.4 . . ?
C29 C30 C31 112.0(6) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 113.2(8) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 111.4(8) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 112.8(7) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C29 C34 C33 112.0(6) . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N3 C35 C40 111.2(5) . . ?
N3 C35 C36 109.8(5) . . ?
C40 C35 C36 110.8(6) . . ?
N3 C35 H35A 108.3 . . ?
C40 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C35 C36 C37 112.6(7) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 109.5(7) . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 C39 111.7(7) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 111.5(7) . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C35 C40 C39 112.0(6) . . ?
C35 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
N5 C41 C42 108.5(5) . . ?
N5 C41 C46 111.9(5) . . ?
C42 C41 C46 110.4(5) . . ?
N5 C41 H41 108.7 . . ?
C42 C41 H41 108.7 . . ?
C46 C41 H41 108.7 . . ?
C43 C42 C41 111.9(5) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 111.1(6) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 110.6(6) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.2(6) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 111.1(5) . . ?
C45 C46 H46A 109.4 . . ?
C41 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C41 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 N6 112.6(6) . . ?
C48 C47 C52 111.0(9) . . ?
N6 C47 C52 107.4(6) . . ?
C48 C47 H47 108.6 . . ?
N6 C47 H47 108.6 . . ?
C52 C47 H47 108.6 . . ?
C47 C48 C49 113.7(8) . . ?
C47 C48 H48A 108.8 . . ?
C49 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C49 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 103.4(9) . . ?
C50 C49 H49A 111.1 . . ?
C48 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C51 C50 C49 118.2(10) . . ?
C51 C50 H50A 107.8 . . ?
C49 C50 H50A 107.8 . . ?
C51 C50 H50B 107.8 . . ?
C49 C50 H50B 107.8 . . ?
H50A C50 H50B 107.1 . . ?
C50 C51 C52 99.1(11) . . ?
C50 C51 H51A 112.0 . . ?
C52 C51 H51A 112.0 . . ?
C50 C51 H51B 112.0 . . ?
C52 C51 H51B 112.0 . . ?
H51A C51 H51B 109.6 . . ?
C47 C52 C51 111.6(9) . . ?
C47 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C47 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
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
Yb1 N2 2.271(5) . ?
Yb1 N1 2.301(5) . ?
Yb1 C5 2.541(10) . ?
Yb1 C4 2.544(11) . ?
Yb1 C3 2.554(12) . ?
Yb1 C2 2.557(13) . ?
Yb1 C1 2.562(14) . ?
Yb1 C6 2.572(9) . ?
Yb1 C10 2.573(9) . ?
Yb1 C9 2.580(9) . ?
Yb1 C8 2.592(9) . ?
Yb1 C7 2.604(9) . ?
Yb2 N4 2.280(4) . ?
Yb2 N5 2.286(4) . ?
Yb2 C18 2.576(6) . ?
Yb2 C11 2.582(6) . ?
Yb2 C12 2.586(7) . ?
Yb2 C15 2.590(6) . ?
Yb2 C19 2.593(6) . ?
Yb2 C13 2.594(7) . ?
Yb2 C17 2.599(7) . ?
Yb2 C14 2.600(7) . ?
Yb2 C20 2.618(7) . ?
Yb2 C16 2.628(7) . ?
N1 C21 1.318(7) . ?
N1 C29 1.457(7) . ?
N2 C21 1.356(7) . ?
N2 C22 1.396(6) . ?
N3 C21 1.371(7) . ?
N3 C35 1.459(7) . ?
N3 H3A 0.8600 . ?
N4 C28 1.362(6) . ?
N4 C24 1.404(6) . ?
N5 C28 1.312(7) . ?
N5 C41 1.472(7) . ?
N6 C28 1.363(7) . ?
N6 C47 1.455(7) . ?
N6 H6A 0.8600 . ?
C1 C5 1.21(2) . ?
C1 C2 1.29(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(2) . ?
C2 C5 2.03(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.266(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.326(19) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.358(18) . ?
C6 C7 1.379(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.331(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.332(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.315(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C15 1.366(9) . ?
C11 C12 1.393(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.366(10) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.386(7) . ?
C22 C27 1.389(7) . ?
C23 C24 1.390(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(7) . ?
C25 C26 1.392(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.501(8) . ?
C29 C34 1.509(8) . ?
C29 H29 0.9800 . ?
C30 C31 1.520(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.479(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.489(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.527(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.497(9) . ?
C35 C36 1.517(9) . ?
C35 H35A 0.9800 . ?
C36 C37 1.524(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.498(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.522(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.525(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.517(8) . ?
C41 C46 1.526(8) . ?
C41 H41 0.9800 . ?
C42 C43 1.509(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.493(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.521(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.522(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.442(10) . ?
C47 C52 1.474(10) . ?
C47 H47 0.9800 . ?
C48 C49 1.620(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.541(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.431(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.530(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
