#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308276.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_4308276
loop_
_publ_author_name
'Christian Ruspic'
'Jan Spielmann'
'Sjoerd Harder'
_publ_contact_author             'Sjoerd Harder'
_publ_contact_author_email       sjoerd.harder@uni-essen.de
_publ_section_title
;
Syntheses and Structures of Ytterbium(II) Hydride and Hydroxide
Complexes: Similarities and Differences with Their Calcium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5320
_journal_page_last               5326
_journal_paper_doi               10.1021/ic700403d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36.5 H54 N2 O2 Yb'
_chemical_formula_weight         725.86
_chemical_name_common            'DIPP-nacnac-Yb(OH)THF-dimer (toluene)0.5'
_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                97.950(7)
_cell_angle_beta                 114.063(7)
_cell_angle_gamma                111.239(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6955(15)
_cell_length_b                   12.7651(15)
_cell_length_c                   13.3877(14)
_cell_measurement_temperature    183(2)
_cell_volume                     1739.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8802
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.721
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1073P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                8116
_reflns_number_total             8802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700403d-file003.cif
_cod_data_source_block           hasj56
_cod_original_cell_volume        1739.1(3)
_cod_original_formula_sum        'C36.50 H54 N2 O2 Yb'
_cod_database_code               4308276
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 0.01010(2) 0.00108(2) -0.12936(2) 0.02368(11) Uani 1 1 d . . .
O1 O 0.1301(5) 0.0834(5) 0.0664(4) 0.0493(15) Uani 1 1 d . . .
H0 H 0.2146 0.1377 0.1096 0.050 Uiso 1 1 d R . .
O2 O 0.0571(5) -0.1430(4) -0.2134(4) 0.0355(11) Uani 1 1 d . . .
N1 N 0.1369(5) 0.1767(5) -0.1606(5) 0.0267(11) Uani 1 1 d . . .
N2 N -0.1522(5) 0.0003(5) -0.3079(4) 0.0267(11) Uani 1 1 d . . .
C1 C 0.2214(8) 0.2690(7) -0.2791(7) 0.0438(19) Uani 1 1 d . . .
H1A H 0.2983 0.3131 -0.2043 0.066 Uiso 1 1 calc R . .
H1B H 0.1939 0.3232 -0.3115 0.066 Uiso 1 1 calc R . .
H1C H 0.2401 0.2272 -0.3296 0.066 Uiso 1 1 calc R . .
C2 C 0.1140(6) 0.1802(6) -0.2664(6) 0.0299(14) Uani 1 1 d . . .
C3 C -0.0029(7) 0.1105(6) -0.3685(5) 0.0318(13) Uani 1 1 d . . .
H3 H 0.0018 0.1154 -0.4354 0.038 Uiso 1 1 calc R . .
C4 C -0.1294(6) 0.0327(6) -0.3900(6) 0.0312(14) Uani 1 1 d . . .
C5 C -0.2398(8) -0.0056(8) -0.5108(6) 0.047(2) Uani 1 1 d . . .
H5A H -0.3199 -0.0575 -0.5158 0.071 Uiso 1 1 calc R . .
H5B H -0.2253 -0.0473 -0.5652 0.071 Uiso 1 1 calc R . .
H5C H -0.2447 0.0634 -0.5285 0.071 Uiso 1 1 calc R . .
C6 C -0.2852(6) -0.0631(6) -0.3329(5) 0.0301(14) Uani 1 1 d . . .
C7 C -0.3450(7) 0.0026(6) -0.3118(6) 0.0330(14) Uani 1 1 d . . .
C8 C -0.4651(7) -0.0553(7) -0.3183(6) 0.0401(17) Uani 1 1 d . . .
H8 H -0.5034 -0.0106 -0.3018 0.048 Uiso 1 1 calc R . .
C9 C -0.5282(7) -0.1774(8) -0.3486(7) 0.047(2) Uani 1 1 d . . .
H9 H -0.6085 -0.2152 -0.3527 0.056 Uiso 1 1 calc R . .
C10 C -0.4710(7) -0.2422(7) -0.3725(7) 0.0456(18) Uani 1 1 d . . .
H10 H -0.5127 -0.3246 -0.3917 0.055 Uiso 1 1 calc R . .
C11 C -0.3509(7) -0.1875(7) -0.3689(6) 0.0360(16) Uani 1 1 d . . .
C12 C -0.2942(7) -0.2624(6) -0.4011(7) 0.0399(16) Uani 1 1 d . . .
H12 H -0.2105 -0.2084 -0.3919 0.048 Uiso 1 1 calc R . .
C13 C -0.2693(9) -0.3390(8) -0.3241(8) 0.057(2) Uani 1 1 d . . .
H13A H -0.2333 -0.3847 -0.3488 0.086 Uiso 1 1 calc R . .
H13B H -0.3498 -0.3921 -0.3305 0.086 Uiso 1 1 calc R . .
H13C H -0.2091 -0.2881 -0.2447 0.086 Uiso 1 1 calc R . .
C14 C -0.3813(10) -0.3453(8) -0.5279(8) 0.058(2) Uani 1 1 d . . .
H14A H -0.3420 -0.3916 -0.5452 0.086 Uiso 1 1 calc R . .
H14B H -0.3912 -0.2985 -0.5781 0.086 Uiso 1 1 calc R . .
H14C H -0.4651 -0.3978 -0.5399 0.086 Uiso 1 1 calc R . .
C15 C -0.2785(8) 0.1390(7) -0.2722(7) 0.0438(18) Uani 1 1 d . . .
H15 H -0.2080 0.1646 -0.2907 0.053 Uiso 1 1 calc R . .
C16 C -0.3727(12) 0.1888(11) -0.3360(10) 0.076(3) Uani 1 1 d . . .
H16A H -0.4103 0.1547 -0.4184 0.114 Uiso 1 1 calc R . .
H16B H -0.3253 0.2740 -0.3125 0.114 Uiso 1 1 calc R . .
H16C H -0.4406 0.1682 -0.3163 0.114 Uiso 1 1 calc R . .
C17 C -0.2192(12) 0.1917(9) -0.1439(9) 0.072(3) Uani 1 1 d . . .
H17A H -0.1783 0.2772 -0.1212 0.107 Uiso 1 1 calc R . .
H17B H -0.1554 0.1666 -0.1050 0.107 Uiso 1 1 calc R . .
H17C H -0.2859 0.1653 -0.1229 0.107 Uiso 1 1 calc R . .
C18 C 0.2560(6) 0.2647(6) -0.0618(6) 0.0292(14) Uani 1 1 d . . .
C19 C 0.2635(7) 0.3704(6) -0.0057(7) 0.0374(16) Uani 1 1 d . . .
C20 C 0.3778(9) 0.4520(7) 0.0961(8) 0.052(2) Uani 1 1 d . . .
H20 H 0.3825 0.5220 0.1333 0.062 Uiso 1 1 calc R . .
C21 C 0.4831(8) 0.4310(8) 0.1424(8) 0.054(2) Uani 1 1 d . . .
H21 H 0.5583 0.4861 0.2106 0.065 Uiso 1 1 calc R . .
C22 C 0.4770(7) 0.3290(8) 0.0878(7) 0.0468(19) Uani 1 1 d . . .
H22 H 0.5489 0.3153 0.1191 0.056 Uiso 1 1 calc R . .
C23 C 0.3642(7) 0.2440(7) -0.0150(6) 0.0357(15) Uani 1 1 d . . .
C24 C 0.3646(7) 0.1336(7) -0.0681(7) 0.0393(16) Uani 1 1 d . . .
H24 H 0.2793 0.0844 -0.1379 0.047 Uiso 1 1 calc R . .
C25 C 0.4682(9) 0.1604(9) -0.1062(8) 0.052(2) Uani 1 1 d . . .
H25A H 0.4647 0.0869 -0.1400 0.077 Uiso 1 1 calc R . .
H25B H 0.5529 0.2108 -0.0399 0.077 Uiso 1 1 calc R . .
H25C H 0.4514 0.2000 -0.1625 0.077 Uiso 1 1 calc R . .
C26 C 0.3831(9) 0.0599(8) 0.0124(8) 0.050(2) Uani 1 1 d . . .
H26A H 0.3826 -0.0101 -0.0252 0.075 Uiso 1 1 calc R . .
H26B H 0.3136 0.0367 0.0300 0.075 Uiso 1 1 calc R . .
H26C H 0.4648 0.1068 0.0830 0.075 Uiso 1 1 calc R . .
C27 C 0.1477(9) 0.3957(7) -0.0487(8) 0.050(2) Uani 1 1 d . . .
H27 H 0.0729 0.3266 -0.1153 0.060 Uiso 1 1 calc R . .
C28 C 0.1743(12) 0.5081(10) -0.0868(10) 0.069(3) Uani 1 1 d . . .
H28A H 0.0988 0.5208 -0.1133 0.104 Uiso 1 1 calc R . .
H28B H 0.1934 0.4964 -0.1486 0.104 Uiso 1 1 calc R . .
H28C H 0.2471 0.5766 -0.0220 0.104 Uiso 1 1 calc R . .
C29 C 0.1141(12) 0.4155(12) 0.0471(11) 0.080(4) Uani 1 1 d . . .
H29A H 0.0408 0.4315 0.0194 0.120 Uiso 1 1 calc R . .
H29B H 0.1874 0.4822 0.1134 0.120 Uiso 1 1 calc R . .
H29C H 0.0929 0.3453 0.0689 0.120 Uiso 1 1 calc R . .
C30 C 0.0924(9) -0.2326(8) -0.1743(7) 0.0481(19) Uani 1 1 d . . .
H30A H 0.0147 -0.3069 -0.2011 0.063 Uiso 1 1 calc R . .
H30B H 0.1412 -0.2055 -0.0901 0.063 Uiso 1 1 calc R . .
C31 C 0.1747(10) -0.2508(8) -0.2244(8) 0.055(2) Uani 1 1 d . . .
H31A H 0.2622 -0.2266 -0.1630 0.071 Uiso 1 1 calc R . .
H31B H 0.1364 -0.3339 -0.2703 0.071 Uiso 1 1 calc R . .
C32 C 0.1763(8) -0.1729(7) -0.2997(7) 0.0424(17) Uani 1 1 d . . .
H32A H 0.1664 -0.2135 -0.3722 0.055 Uiso 1 1 calc R . .
H32B H 0.2567 -0.0985 -0.2598 0.055 Uiso 1 1 calc R . .
C33 C 0.0609(8) -0.1507(7) -0.3211(6) 0.0386(16) Uani 1 1 d . . .
H33A H 0.0729 -0.0769 -0.3376 0.050 Uiso 1 1 calc R . .
H33B H -0.0188 -0.2158 -0.3856 0.050 Uiso 1 1 calc R . .
C34 C 0.0570(17) -0.4585(19) -0.5388(18) 0.073(6) Uiso 0.50 1 d PD . .
C35 C -0.0601(15) -0.4493(16) -0.5641(15) 0.052(4) Uiso 0.50 1 d PD . .
H35 H -0.0829 -0.4033 -0.6114 0.062 Uiso 0.50 1 d PR . .
C36 C -0.1406(18) -0.504(2) -0.5178(19) 0.078(6) Uiso 0.50 1 d PD . .
H36 H -0.2178 -0.4970 -0.5357 0.094 Uiso 0.50 1 d PR . .
C37 C -0.110(2) -0.574(3) -0.447(3) 0.112(10) Uiso 0.50 1 d PD . .
H37 H -0.1646 -0.6127 -0.4174 0.134 Uiso 0.50 1 d PR . .
C38 C 0.0041(19) -0.5857(18) -0.4227(18) 0.074(5) Uiso 0.50 1 d PD . .
H38 H 0.0269 -0.6317 -0.3754 0.089 Uiso 0.50 1 d PR . .
C39 C 0.0876(16) -0.5267(17) -0.4647(16) 0.059(5) Uiso 0.50 1 d PD . .
H39 H 0.1648 -0.5337 -0.4469 0.071 Uiso 0.50 1 d PR . .
C40 C 0.146(3) -0.395(4) -0.585(4) 0.157(16) Uiso 0.50 1 d PD . .
H40A H 0.1438 -0.3198 -0.5898 0.236 Uiso 0.50 1 d PR . .
H40B H 0.1144 -0.4484 -0.6630 0.236 Uiso 0.50 1 d PR . .
H40C H 0.2352 -0.3790 -0.5331 0.236 Uiso 0.50 1 d PR . .
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'
Yb Yb -0.3850 5.5486 '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'
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
O1 Yb1 O1 75.5(2) . 2 ?
O1 Yb1 O2 115.0(2) . . ?
O1 Yb1 O2 111.05(19) 2 . ?
O1 Yb1 N2 146.4(2) . . ?
O1 Yb1 N2 95.52(18) 2 . ?
O2 Yb1 N2 98.50(17) . . ?
O1 Yb1 N1 93.65(18) . . ?
O1 Yb1 N1 148.9(2) 2 . ?
O2 Yb1 N1 100.00(16) . . ?
N2 Yb1 N1 77.40(18) . . ?
O1 Yb1 Yb1 37.74(12) . 2 ?
O1 Yb1 Yb1 37.72(13) 2 2 ?
O2 Yb1 Yb1 119.60(11) . 2 ?
N2 Yb1 Yb1 125.98(12) . 2 ?
N1 Yb1 Yb1 125.56(12) . 2 ?
Yb1 O1 Yb1 104.5(2) . 2 ?
C33 O2 C30 105.1(5) . . ?
C33 O2 Yb1 122.5(4) . . ?
C30 O2 Yb1 132.3(4) . . ?
C2 N1 C18 119.3(5) . . ?
C2 N1 Yb1 122.5(4) . . ?
C18 N1 Yb1 116.6(4) . . ?
C4 N2 C6 119.3(5) . . ?
C4 N2 Yb1 124.5(4) . . ?
C6 N2 Yb1 114.9(4) . . ?
N1 C2 C3 125.5(5) . . ?
N1 C2 C1 119.1(6) . . ?
C3 C2 C1 115.4(6) . . ?
C2 C3 C4 131.7(5) . . ?
N2 C4 C3 123.2(6) . . ?
N2 C4 C5 120.5(6) . . ?
C3 C4 C5 116.2(6) . . ?
C7 C6 C11 119.4(6) . . ?
C7 C6 N2 118.6(6) . . ?
C11 C6 N2 121.8(6) . . ?
C6 C7 C8 119.8(7) . . ?
C6 C7 C15 122.1(6) . . ?
C8 C7 C15 118.0(7) . . ?
C9 C8 C7 121.3(7) . . ?
C10 C9 C8 118.9(7) . . ?
C9 C10 C11 121.7(8) . . ?
C6 C11 C10 118.7(7) . . ?
C6 C11 C12 121.2(6) . . ?
C10 C11 C12 120.1(7) . . ?
C11 C12 C14 111.9(7) . . ?
C11 C12 C13 113.4(7) . . ?
C14 C12 C13 108.1(7) . . ?
C17 C15 C7 111.0(7) . . ?
C17 C15 C16 109.9(8) . . ?
C7 C15 C16 112.5(8) . . ?
C23 C18 C19 119.1(6) . . ?
C23 C18 N1 120.8(6) . . ?
C19 C18 N1 120.0(6) . . ?
C20 C19 C18 119.5(7) . . ?
C20 C19 C27 118.7(7) . . ?
C18 C19 C27 121.7(7) . . ?
C21 C20 C19 121.4(8) . . ?
C22 C21 C20 119.5(8) . . ?
C21 C22 C23 121.4(8) . . ?
C18 C23 C22 119.2(7) . . ?
C18 C23 C24 122.8(6) . . ?
C22 C23 C24 118.1(7) . . ?
C23 C24 C26 112.3(7) . . ?
C23 C24 C25 112.4(6) . . ?
C26 C24 C25 109.6(6) . . ?
C19 C27 C29 109.8(8) . . ?
C19 C27 C28 112.3(7) . . ?
C29 C27 C28 108.3(8) . . ?
O2 C30 C31 107.4(6) . . ?
C32 C31 C30 104.8(6) . . ?
C31 C32 C33 103.8(6) . . ?
O2 C33 C32 104.4(6) . . ?
C37 C34 C38 96(2) 2_544 2_544 ?
C37 C34 C36 81.3(19) 2_544 2_544 ?
C38 C34 C36 172(3) 2_544 2_544 ?
C37 C34 C39 114.2(19) 2_544 . ?
C38 C34 C39 148.4(13) 2_544 . ?
C36 C34 C39 33.0(7) 2_544 . ?
C37 C34 C35 129(2) 2_544 . ?
C38 C34 C35 33.3(9) 2_544 . ?
C36 C34 C35 148.8(11) 2_544 . ?
C39 C34 C35 116.0(9) . . ?
C37 C34 C40 9(3) 2_544 . ?
C38 C34 C40 88.6(14) 2_544 . ?
C36 C34 C40 89.4(13) 2_544 . ?
C39 C34 C40 122.4(12) . . ?
C35 C34 C40 121.6(12) . . ?
C37 C34 C39 148(3) 2_544 2_544 ?
C38 C34 C39 52.5(9) 2_544 2_544 ?
C36 C34 C39 129.2(13) 2_544 2_544 ?
C39 C34 C39 96.4(10) . 2_544 ?
C35 C34 C39 19.6(7) . 2_544 ?
C40 C34 C39 141.0(13) . 2_544 ?
C37 C34 C35 129(2) 2_544 2_544 ?
C38 C34 C35 133.5(15) 2_544 2_544 ?
C36 C34 C35 47.7(7) 2_544 2_544 ?
C39 C34 C35 14.9(7) . 2_544 ?
C35 C34 C35 101.1(10) . 2_544 ?
C40 C34 C35 137.1(13) . 2_544 ?
C39 C34 C35 81.6(8) 2_544 2_544 ?
C39 C35 C38 159(4) 2_544 2_544 ?
C39 C35 C36 10(2) 2_544 . ?
C38 C35 C36 169(3) 2_544 . ?
C39 C35 C34 113(2) 2_544 . ?
C38 C35 C34 50.9(17) 2_544 . ?
C36 C35 C34 122.0(10) . . ?
C39 C35 C34 34.3(18) 2_544 2_544 ?
C38 C35 C34 129(2) 2_544 2_544 ?
C36 C35 C34 43.1(8) . 2_544 ?
C34 C35 C34 78.9(10) . 2_544 ?
C39 C35 C37 130(3) 2_544 2_544 ?
C38 C35 C37 33.8(14) 2_544 2_544 ?
C36 C35 C37 138.9(10) . 2_544 ?
C34 C35 C37 17.1(7) . 2_544 ?
C34 C35 C37 95.8(11) 2_544 2_544 ?
C39 C36 C34 81.7(19) 2_544 2_544 ?
C39 C36 C37 114(2) 2_544 . ?
C34 C36 C37 32.3(9) 2_544 . ?
C39 C36 C35 8.3(18) 2_544 . ?
C34 C36 C35 89.2(11) 2_544 . ?
C37 C36 C35 121.2(11) . . ?
C39 C36 C40 131(2) 2_544 2_544 ?
C34 C36 C40 49.6(9) 2_544 2_544 ?
C37 C36 C40 17.5(10) . 2_544 ?
C35 C36 C40 138.7(12) . 2_544 ?
C34 C37 C40 162(6) 2_544 2_544 ?
C34 C37 C36 66.4(19) 2_544 . ?
C40 C37 C36 129(3) 2_544 . ?
C34 C37 C38 51.5(18) 2_544 . ?
C40 C37 C38 113(3) 2_544 . ?
C36 C37 C38 117.5(11) . . ?
C34 C37 C39 44.0(14) 2_544 2_544 ?
C40 C37 C39 151(3) 2_544 2_544 ?
C36 C37 C39 22.5(8) . 2_544 ?
C38 C37 C39 95.0(10) . 2_544 ?
C34 C37 C35 33.5(14) 2_544 2_544 ?
C40 C37 C35 131(3) 2_544 2_544 ?
C36 C37 C35 99.7(10) . 2_544 ?
C38 C37 C35 18.0(7) . 2_544 ?
C39 C37 C35 77.2(8) 2_544 2_544 ?
C35 C38 C34 95.8(19) 2_544 2_544 ?
C35 C38 C37 128(2) 2_544 . ?
C34 C38 C37 32.4(10) 2_544 . ?
C35 C38 C39 9.5(18) 2_544 . ?
C34 C38 C39 89.0(12) 2_544 . ?
C37 C38 C39 121.3(11) . . ?
C35 C38 C40 150(2) 2_544 2_544 ?
C34 C38 C40 54.7(11) 2_544 2_544 ?
C37 C38 C40 22.6(10) . 2_544 ?
C39 C38 C40 143.7(13) . 2_544 ?
C35 C39 C36 162(4) 2_544 2_544 ?
C35 C39 C38 11(2) 2_544 . ?
C36 C39 C38 173(2) 2_544 . ?
C35 C39 C34 131(3) 2_544 . ?
C36 C39 C34 65.4(18) 2_544 . ?
C38 C39 C34 121.9(10) . . ?
C35 C39 C34 47.4(19) 2_544 2_544 ?
C36 C39 C34 148(2) 2_544 2_544 ?
C38 C39 C34 38.6(8) . 2_544 ?
C34 C39 C34 83.6(10) . 2_544 ?
C35 C39 C37 152(3) 2_544 2_544 ?
C36 C39 C37 43.6(14) 2_544 2_544 ?
C38 C39 C37 143.7(11) . 2_544 ?
C34 C39 C37 21.8(8) . 2_544 ?
C34 C39 C37 105.2(13) 2_544 2_544 ?
C37 C40 C34 9(3) 2_544 . ?
C37 C40 C38 44.3(19) 2_544 2_544 ?
C34 C40 C38 36.7(8) . 2_544 ?
C37 C40 C36 33.2(19) 2_544 2_544 ?
C34 C40 C36 41.0(8) . 2_544 ?
C38 C40 C36 77.5(8) 2_544 2_544 ?
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 O1 2.262(5) . ?
Yb1 O1 2.263(5) 2 ?
Yb1 O2 2.403(5) . ?
Yb1 N2 2.433(5) . ?
Yb1 N1 2.447(5) . ?
Yb1 Yb1 3.5790(6) 2 ?
O1 Yb1 2.263(5) 2 ?
O2 C33 1.453(8) . ?
O2 C30 1.459(9) . ?
N1 C2 1.335(8) . ?
N1 C18 1.423(8) . ?
N2 C4 1.327(8) . ?
N2 C6 1.446(8) . ?
C1 C2 1.516(8) . ?
C2 C3 1.384(10) . ?
C3 C4 1.427(9) . ?
C4 C5 1.502(9) . ?
C6 C7 1.389(10) . ?
C6 C11 1.397(10) . ?
C7 C8 1.392(10) . ?
C7 C15 1.529(11) . ?
C8 C9 1.375(12) . ?
C9 C10 1.366(12) . ?
C10 C11 1.404(10) . ?
C11 C12 1.502(11) . ?
C12 C14 1.533(11) . ?
C12 C13 1.534(12) . ?
C15 C17 1.494(12) . ?
C15 C16 1.559(12) . ?
C18 C23 1.399(10) . ?
C18 C19 1.401(10) . ?
C19 C20 1.395(12) . ?
C19 C27 1.518(11) . ?
C20 C21 1.368(13) . ?
C21 C22 1.361(13) . ?
C22 C23 1.405(10) . ?
C23 C24 1.490(11) . ?
C24 C26 1.529(11) . ?
C24 C25 1.541(10) . ?
C27 C29 1.526(13) . ?
C27 C28 1.557(12) . ?
C30 C31 1.517(12) . ?
C31 C32 1.512(12) . ?
C32 C33 1.513(10) . ?
C34 C37 0.77(2) 2_544 ?
C34 C38 1.12(2) 2_544 ?
C34 C36 1.32(2) 2_544 ?
C34 C39 1.436(9) . ?
C34 C35 1.437(9) . ?
C34 C40 1.532(9) . ?
C34 C39 1.80(2) 2_544 ?
C34 C35 1.93(2) 2_544 ?
C35 C39 0.656(16) 2_544 ?
C35 C38 0.794(17) 2_544 ?
C35 C36 1.427(9) . ?
C35 C34 1.93(2) 2_544 ?
C35 C37 2.01(2) 2_544 ?
C36 C39 0.790(17) 2_544 ?
C36 C34 1.32(2) 2_544 ?
C36 C37 1.422(9) . ?
C36 C40 2.01(3) 2_544 ?
C37 C34 0.77(2) 2_544 ?
C37 C40 0.78(2) 2_544 ?
C37 C38 1.425(9) . ?
C37 C39 1.89(2) 2_544 ?
C37 C35 2.01(2) 2_544 ?
C38 C35 0.794(17) 2_544 ?
C38 C34 1.12(2) 2_544 ?
C38 C39 1.426(9) . ?
C38 C40 1.88(3) 2_544 ?
C39 C35 0.656(16) 2_544 ?
C39 C36 0.790(17) 2_544 ?
C39 C34 1.80(2) 2_544 ?
C39 C37 1.89(2) 2_544 ?
C40 C37 0.78(2) 2_544 ?
C40 C38 1.88(3) 2_544 ?
C40 C36 2.01(3) 2_544 ?
