#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301750.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_4301750
loop_
_publ_author_name
'Igor L. Fedushkin'
'Olga V. Maslova'
'Eugeny V. Baranov'
'Andrei S. Shavyrin'
_publ_section_title
;
Redox Isomerism in the Lanthanide Complex
[(dpp-Bian)Yb(DME)(μ-Br)]2 (dpp-Bian =
1,2-Bis[(2,6-diisopropylphenyl)imino]acenaphthene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2355
_journal_page_last               2357
_journal_paper_doi               10.1021/ic900022s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C44 H60 N2 O4 Yb'
_chemical_formula_weight         853.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.4800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0986(9)
_cell_length_b                   17.7312(14)
_cell_length_c                   20.8578(16)
_cell_measurement_reflns_used    807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     4097.1(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15017
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.409
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         15167
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0462
_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)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                9812
_reflns_number_total             15167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900022s_si_002_1.cif
_cod_data_source_block           ybbianm
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Yb1 Yb 0.172783(12) 0.660211(7) 0.235321(6) 0.02415(3) Uani 1 1 d . A .
N1 N 0.3389(2) 0.61545(12) 0.18207(10) 0.0194(6) Uani 1 1 d . . .
N2 N 0.3200(2) 0.63447(12) 0.31907(10) 0.0216(6) Uani 1 1 d . . .
C1 C 0.4219(2) 0.58442(15) 0.22726(12) 0.0190(7) Uani 1 1 d . . .
C2 C 0.4119(2) 0.59391(15) 0.29382(12) 0.0192(7) Uani 1 1 d . . .
C3 C 0.5058(3) 0.54775(15) 0.32776(12) 0.0205(7) Uani 1 1 d . . .
C4 C 0.5711(2) 0.51181(15) 0.27963(12) 0.0203(7) Uani 1 1 d . . .
C5 C 0.5208(2) 0.53162(14) 0.21751(13) 0.0210(7) Uani 1 1 d . . .
C6 C 0.5690(3) 0.49721(16) 0.16554(13) 0.0234(8) Uani 1 1 d . . .
H6A H 0.5399 0.5091 0.1230 0.028 Uiso 1 1 calc R . .
C7 C 0.6633(3) 0.44350(16) 0.17688(13) 0.0260(8) Uani 1 1 d . . .
H7A H 0.6958 0.4199 0.1409 0.031 Uiso 1 1 calc R . .
C8 C 0.7096(3) 0.42406(16) 0.23679(14) 0.0289(8) Uani 1 1 d . . .
H8A H 0.7717 0.3874 0.2420 0.035 Uiso 1 1 calc R . .
C9 C 0.6629(3) 0.45983(16) 0.29161(13) 0.0265(8) Uani 1 1 d . . .
C10 C 0.6967(3) 0.44415(17) 0.35786(14) 0.0322(9) Uani 1 1 d . . .
H10A H 0.7600 0.4097 0.3692 0.039 Uiso 1 1 calc R . .
C11 C 0.6351(3) 0.48024(18) 0.40489(14) 0.0360(9) Uani 1 1 d . . .
H11A H 0.6582 0.4702 0.4487 0.043 Uiso 1 1 calc R . .
C12 C 0.5397(3) 0.53123(17) 0.39078(13) 0.0300(8) Uani 1 1 d . . .
H12A H 0.4990 0.5541 0.4246 0.036 Uiso 1 1 calc R . .
C13 C 0.3776(3) 0.62575(16) 0.11910(13) 0.0234(8) Uani 1 1 d . . .
C14 C 0.3207(3) 0.58417(18) 0.06678(13) 0.0321(9) Uani 1 1 d . . .
C15 C 0.3527(3) 0.5990(2) 0.00538(14) 0.0467(11) Uani 1 1 d . . .
H15A H 0.3142 0.5717 -0.0293 0.056 Uiso 1 1 calc R . .
C16 C 0.4379(3) 0.6515(2) -0.00751(14) 0.0512(11) Uani 1 1 d . . .
H16A H 0.4581 0.6603 -0.0505 0.061 Uiso 1 1 calc R . .
C17 C 0.4945(3) 0.69170(19) 0.04219(14) 0.0404(10) Uani 1 1 d . . .
H17A H 0.5548 0.7276 0.0332 0.049 Uiso 1 1 calc R . .
C18 C 0.4648(3) 0.68060(16) 0.10586(13) 0.0276(8) Uani 1 1 d . . .
C19 C 0.2273(3) 0.5250(2) 0.07830(14) 0.0436(10) Uani 1 1 d . . .
H19A H 0.2370 0.5105 0.1247 0.052 Uiso 1 1 calc R . .
C20 C 0.1000(3) 0.5563(2) 0.06608(18) 0.0650(13) Uani 1 1 d . . .
H20A H 0.0411 0.5169 0.0744 0.097 Uiso 1 1 calc R . .
H20B H 0.0886 0.5728 0.0213 0.097 Uiso 1 1 calc R . .
H20C H 0.0886 0.5992 0.0947 0.097 Uiso 1 1 calc R . .
C21 C 0.2425(4) 0.45261(19) 0.03831(16) 0.0575(12) Uani 1 1 d . . .
H21A H 0.1792 0.4164 0.0477 0.086 Uiso 1 1 calc R . .
H21B H 0.3218 0.4303 0.0494 0.086 Uiso 1 1 calc R . .
H21C H 0.2361 0.4652 -0.0075 0.086 Uiso 1 1 calc R . .
C22 C 0.5218(3) 0.7298(2) 0.15863(18) 0.0517(8) Uani 1 1 d . . .
H22A H 0.4857 0.7154 0.1997 0.062 Uiso 1 1 calc R . .
C23 C 0.6556(3) 0.7185(2) 0.16770(17) 0.0517(8) Uani 1 1 d . . .
H23A H 0.6728 0.6651 0.1763 0.078 Uiso 1 1 calc R . .
H23B H 0.6876 0.7489 0.2041 0.078 Uiso 1 1 calc R . .
H23C H 0.6938 0.7340 0.1287 0.078 Uiso 1 1 calc R . .
C24 C 0.4957(4) 0.8129(2) 0.1469(2) 0.0617(13) Uani 1 1 d . . .
H24A H 0.5333 0.8427 0.1822 0.093 Uiso 1 1 calc R . .
H24B H 0.4082 0.8212 0.1444 0.093 Uiso 1 1 calc R . .
H24C H 0.5286 0.8283 0.1063 0.093 Uiso 1 1 calc R . .
C25 C 0.3346(2) 0.65979(17) 0.38323(11) 0.0218(6) Uani 1 1 d . . .
C26 C 0.2448(3) 0.64101(16) 0.42648(13) 0.0257(8) Uani 1 1 d . . .
C27 C 0.2516(3) 0.67242(16) 0.48805(13) 0.0307(8) Uani 1 1 d . . .
H27A H 0.1919 0.6596 0.5170 0.037 Uiso 1 1 calc R . .
C28 C 0.3416(3) 0.72106(17) 0.50776(14) 0.0361(9) Uani 1 1 d . . .
H28A H 0.3444 0.7419 0.5498 0.043 Uiso 1 1 calc R . .
C29 C 0.4285(3) 0.73965(17) 0.46597(14) 0.0338(9) Uani 1 1 d . . .
H29A H 0.4903 0.7741 0.4797 0.041 Uiso 1 1 calc R . .
C30 C 0.4284(3) 0.70963(16) 0.40468(13) 0.0257(8) Uani 1 1 d . . .
C31 C 0.1458(3) 0.58432(18) 0.40766(14) 0.0341(9) Uani 1 1 d . . .
H31A H 0.1207 0.5934 0.3614 0.041 Uiso 1 1 calc R . .
C32 C 0.1940(3) 0.50367(18) 0.41303(15) 0.0464(11) Uani 1 1 d . . .
H32A H 0.2667 0.4992 0.3888 0.070 Uiso 1 1 calc R . .
H32B H 0.1324 0.4686 0.3954 0.070 Uiso 1 1 calc R . .
H32C H 0.2140 0.4916 0.4583 0.070 Uiso 1 1 calc R . .
C33 C 0.0324(3) 0.5918(2) 0.44584(16) 0.0511(11) Uani 1 1 d . . .
H33A H 0.0016 0.6436 0.4422 0.077 Uiso 1 1 calc R . .
H33B H 0.0527 0.5801 0.4911 0.077 Uiso 1 1 calc R . .
H33C H -0.0295 0.5567 0.4286 0.077 Uiso 1 1 calc R . .
C34 C 0.5233(3) 0.73594(16) 0.36022(14) 0.0300(8) Uani 1 1 d . . .
H34A H 0.5283 0.6974 0.3254 0.036 Uiso 1 1 calc R . .
C35 C 0.6500(3) 0.7443(2) 0.39348(17) 0.0627(13) Uani 1 1 d . . .
H35A H 0.6747 0.6963 0.4135 0.094 Uiso 1 1 calc R . .
H35B H 0.6486 0.7836 0.4265 0.094 Uiso 1 1 calc R . .
H35C H 0.7074 0.7585 0.3617 0.094 Uiso 1 1 calc R . .
C36 C 0.4824(4) 0.81045(19) 0.32861(18) 0.0596(12) Uani 1 1 d . . .
H36A H 0.4021 0.8040 0.3071 0.089 Uiso 1 1 calc R . .
H36B H 0.5398 0.8253 0.2970 0.089 Uiso 1 1 calc R . .
H36C H 0.4793 0.8497 0.3615 0.089 Uiso 1 1 calc R . .
O1S O 0.09361(17) 0.53316(11) 0.23308(10) 0.0341(6) Uani 1 1 d . . .
O2S O -0.06031(18) 0.64878(12) 0.24312(10) 0.0443(7) Uani 1 1 d . . .
O3S O 0.1165(2) 0.75626(11) 0.15034(9) 0.0488(7) Uani 1 1 d D . .
O4S O 0.1269(2) 0.78531(11) 0.27995(9) 0.0491(7) Uani 1 1 d D . .
C1S C 0.1707(3) 0.46921(15) 0.24514(14) 0.0310(8) Uani 1 1 d . . .
H1SA H 0.1225 0.4229 0.2421 0.046 Uiso 1 1 calc R . .
H1SB H 0.2103 0.4732 0.2883 0.046 Uiso 1 1 calc R . .
H1SC H 0.2321 0.4678 0.2133 0.046 Uiso 1 1 calc R . .
C2S C -0.0319(3) 0.51449(18) 0.23205(17) 0.0427(10) Uani 1 1 d . . .
H2SA H -0.0550 0.5006 0.2756 0.051 Uiso 1 1 calc R . .
H2SB H -0.0502 0.4716 0.2027 0.051 Uiso 1 1 calc R . .
C3S C -0.0987(3) 0.58387(19) 0.20876(18) 0.0518(11) Uani 1 1 d . . .
H3SA H -0.0862 0.5914 0.1626 0.062 Uiso 1 1 calc R . .
H3SB H -0.1862 0.5765 0.2133 0.062 Uiso 1 1 calc R . .
C4S C -0.1252(3) 0.6579(2) 0.30039(16) 0.0560(11) Uani 1 1 d . . .
H4SA H -0.2116 0.6505 0.2900 0.084 Uiso 1 1 calc R . .
H4SB H -0.1115 0.7089 0.3176 0.084 Uiso 1 1 calc R . .
H4SC H -0.0965 0.6207 0.3325 0.084 Uiso 1 1 calc R . .
C5S C 0.1703(3) 0.7742(2) 0.09347(17) 0.0581(12) Uani 1 1 d . A .
H5SA H 0.1244 0.8146 0.0711 0.087 Uiso 1 1 calc R . .
H5SB H 0.1708 0.7295 0.0659 0.087 Uiso 1 1 calc R . .
H5SC H 0.2533 0.7911 0.1035 0.087 Uiso 1 1 calc R . .
C6S C 0.0234(4) 0.8030(3) 0.1754(2) 0.0345(18) Uani 0.515(4) 1 d PD A 1
H6SA H -0.0463 0.7721 0.1871 0.041 Uiso 0.515(4) 1 calc PR A 1
H6SB H -0.0050 0.8415 0.1436 0.041 Uiso 0.515(4) 1 calc PR A 1
C7S C 0.0847(5) 0.8398(2) 0.23441(19) 0.0241(14) Uani 0.515(4) 1 d PDU A 1
H7SA H 0.1535 0.8706 0.2214 0.029 Uiso 0.515(4) 1 calc PR A 1
H7SB H 0.0268 0.8738 0.2543 0.029 Uiso 0.515(4) 1 calc PR A 1
C6S' C 0.1066(6) 0.83315(19) 0.1724(2) 0.0320(18) Uani 0.485(4) 1 d PD A 2
H6SC H 0.0531 0.8623 0.1419 0.038 Uiso 0.485(4) 1 calc PR A 2
H6SD H 0.1871 0.8574 0.1751 0.038 Uiso 0.485(4) 1 calc PR A 2
C7S' C 0.0551(5) 0.8318(3) 0.2378(2) 0.0296(19) Uani 0.485(4) 1 d PD A 2
H7SC H 0.0531 0.8837 0.2553 0.035 Uiso 0.485(4) 1 calc PR A 2
H7SD H -0.0286 0.8124 0.2340 0.035 Uiso 0.485(4) 1 calc PR A 2
C8S C 0.1381(3) 0.81037(19) 0.34522(14) 0.0416(10) Uani 1 1 d . A .
H8SA H 0.1134 0.8633 0.3474 0.062 Uiso 1 1 calc R . .
H8SB H 0.2223 0.8054 0.3618 0.062 Uiso 1 1 calc R . .
H8SC H 0.0863 0.7796 0.3712 0.062 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'
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
N1 Yb1 N2 75.93(7) . . ?
N1 Yb1 O1S 88.32(7) . . ?
N2 Yb1 O1S 93.93(7) . . ?
N1 Yb1 O4S 131.88(8) . . ?
N2 Yb1 O4S 92.52(7) . . ?
O1S Yb1 O4S 139.55(7) . . ?
N1 Yb1 O3S 93.69(7) . . ?
N2 Yb1 O3S 141.69(8) . . ?
O1S Yb1 O3S 122.96(7) . . ?
O4S Yb1 O3S 66.96(6) . . ?
N1 Yb1 O2S 144.40(7) . . ?
N2 Yb1 O2S 125.63(7) . . ?
O1S Yb1 O2S 64.43(7) . . ?
O4S Yb1 O2S 79.54(7) . . ?
O3S Yb1 O2S 83.76(7) . . ?
N1 Yb1 C2 51.47(7) . . ?
N2 Yb1 C2 25.11(7) . . ?
O1S Yb1 C2 87.45(7) . . ?
O4S Yb1 C2 112.65(7) . . ?
O3S Yb1 C2 135.18(7) . . ?
O2S Yb1 C2 141.06(7) . . ?
N1 Yb1 C1 25.26(7) . . ?
N2 Yb1 C1 51.31(7) . . ?
O1S Yb1 C1 85.35(7) . . ?
O4S Yb1 C1 128.10(7) . . ?
O3S Yb1 C1 116.26(7) . . ?
O2S Yb1 C1 149.74(7) . . ?
C2 Yb1 C1 26.40(6) . . ?
C1 N1 C13 117.0(2) . . ?
C1 N1 Yb1 108.66(16) . . ?
C13 N1 Yb1 133.26(17) . . ?
C2 N2 C25 118.9(2) . . ?
C2 N2 Yb1 108.22(15) . . ?
C25 N2 Yb1 132.36(17) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 C5 129.0(2) . . ?
C2 C1 C5 108.5(2) . . ?
N1 C1 Yb1 46.08(12) . . ?
C2 C1 Yb1 76.71(15) . . ?
C5 C1 Yb1 164.96(18) . . ?
N2 C2 C1 122.9(2) . . ?
N2 C2 C3 128.7(2) . . ?
C1 C2 C3 108.1(2) . . ?
N2 C2 Yb1 46.67(12) . . ?
C1 C2 Yb1 76.89(15) . . ?
C3 C2 Yb1 165.64(19) . . ?
C12 C3 C4 117.2(3) . . ?
C12 C3 C2 136.2(3) . . ?
C4 C3 C2 106.6(2) . . ?
C9 C4 C5 124.9(2) . . ?
C9 C4 C3 124.8(2) . . ?
C5 C4 C3 110.0(2) . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 C1 136.1(3) . . ?
C4 C5 C1 106.7(2) . . ?
C5 C6 C7 118.8(3) . . ?
C8 C7 C6 123.5(3) . . ?
C7 C8 C9 119.0(3) . . ?
C4 C9 C8 116.6(2) . . ?
C4 C9 C10 116.6(3) . . ?
C8 C9 C10 126.6(3) . . ?
C11 C10 C9 118.7(3) . . ?
C10 C11 C12 123.0(3) . . ?
C3 C12 C11 119.6(3) . . ?
C18 C13 N1 121.3(2) . . ?
C18 C13 C14 118.8(3) . . ?
N1 C13 C14 119.7(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C19 120.1(3) . . ?
C13 C14 C19 120.9(3) . . ?
C16 C15 C14 122.3(3) . . ?
C15 C16 C17 119.6(3) . . ?
C16 C17 C18 121.2(3) . . ?
C17 C18 C13 119.1(3) . . ?
C17 C18 C22 119.8(3) . . ?
C13 C18 C22 121.1(3) . . ?
C14 C19 C20 111.1(3) . . ?
C14 C19 C21 113.2(3) . . ?
C20 C19 C21 110.0(3) . . ?
C23 C22 C18 112.5(3) . . ?
C23 C22 C24 109.2(3) . . ?
C18 C22 C24 112.0(3) . . ?
N2 C25 C30 122.5(2) . . ?
N2 C25 C26 118.8(2) . . ?
C30 C25 C26 118.4(2) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 C31 119.8(3) . . ?
C25 C26 C31 120.8(2) . . ?
C28 C27 C26 121.7(3) . . ?
C27 C28 C29 119.2(3) . . ?
C28 C29 C30 122.0(3) . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 C34 118.9(3) . . ?
C25 C30 C34 121.5(2) . . ?
C26 C31 C32 110.8(3) . . ?
C26 C31 C33 114.2(3) . . ?
C32 C31 C33 109.7(3) . . ?
C30 C34 C36 109.2(3) . . ?
C30 C34 C35 113.8(3) . . ?
C36 C34 C35 110.5(3) . . ?
C2S O1S C1S 113.0(2) . . ?
C2S O1S Yb1 124.63(17) . . ?
C1S O1S Yb1 121.41(16) . . ?
C3S O2S C4S 111.3(3) . . ?
C3S O2S Yb1 107.61(18) . . ?
C4S O2S Yb1 126.15(18) . . ?
C5S O3S C6S' 95.7(3) . . ?
C5S O3S C6S 121.9(3) . . ?
C6S' O3S C6S 43.6(3) . . ?
C5S O3S Yb1 130.8(2) . . ?
C6S' O3S Yb1 115.9(2) . . ?
C6S O3S Yb1 106.6(2) . . ?
C7S O4S C7S' 14.9(3) . . ?
C7S O4S C8S 115.7(3) . . ?
C7S' O4S C8S 115.0(3) . . ?
C7S O4S Yb1 115.3(2) . . ?
C7S' O4S Yb1 114.2(2) . . ?
C8S O4S Yb1 129.02(17) . . ?
O1S C2S C3S 106.1(3) . . ?
O2S C3S C2S 112.1(3) . . ?
O3S C6S C7S 104.2(3) . . ?
O4S C7S C6S 111.4(4) . . ?
O3S C6S' C7S' 108.2(4) . . ?
O4S C7S' C6S' 109.9(4) . . ?
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 N1 2.347(2) . ?
Yb1 N2 2.363(2) . ?
Yb1 O1S 2.4176(19) . ?
Yb1 O4S 2.4705(19) . ?
Yb1 O3S 2.510(2) . ?
Yb1 O2S 2.610(2) . ?
Yb1 C2 3.085(3) . ?
Yb1 C1 3.088(3) . ?
N1 C1 1.391(3) . ?
N1 C13 1.418(3) . ?
N2 C2 1.378(3) . ?
N2 C25 1.412(3) . ?
C1 C2 1.409(3) . ?
C1 C5 1.466(4) . ?
C2 C3 1.473(4) . ?
C3 C12 1.377(4) . ?
C3 C4 1.424(4) . ?
C4 C9 1.385(4) . ?
C4 C5 1.424(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.424(4) . ?
C7 C8 1.366(4) . ?
C8 C9 1.432(4) . ?
C9 C10 1.437(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.409(4) . ?
C13 C18 1.411(4) . ?
C13 C14 1.431(4) . ?
C14 C15 1.375(4) . ?
C14 C19 1.504(5) . ?
C15 C16 1.366(5) . ?
C16 C17 1.378(5) . ?
C17 C18 1.401(4) . ?
C18 C22 1.513(4) . ?
C19 C20 1.525(5) . ?
C19 C21 1.546(5) . ?
C22 C23 1.499(5) . ?
C22 C24 1.519(5) . ?
C25 C30 1.417(4) . ?
C25 C26 1.424(4) . ?
C26 C27 1.398(4) . ?
C26 C31 1.522(4) . ?
C27 C28 1.364(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.385(4) . ?
C30 C34 1.519(4) . ?
C31 C32 1.529(4) . ?
C31 C33 1.536(4) . ?
C34 C36 1.533(4) . ?
C34 C35 1.536(5) . ?
O1S C2S 1.430(3) . ?
O1S C1S 1.434(3) . ?
O2S C3S 1.408(4) . ?
O2S C4S 1.441(4) . ?
O3S C5S 1.397(4) . ?
O3S C6S' 1.445(3) . ?
O3S C6S 1.447(4) . ?
O4S C7S 1.414(4) . ?
O4S C7S' 1.415(4) . ?
O4S C8S 1.430(3) . ?
C2S C3S 1.502(5) . ?
C6S C7S 1.516(6) . ?
C6S' C7S' 1.512(6) . ?
