#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001097.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_7001097
loop_
_publ_author_name
'Zhang, Jie'
'Ma, Liping'
'Han, Yanan'
'Zhang, Fuyan Han Zhengxing'
'Cai, Ruifang'
'Chen, Zhenxia'
'Zhou, Xigeng'
_publ_section_title
;
 Facile construction of the guanidine substituent or guanidinate
 anionic ligand through addition of the adjacent amino group to
 carbodiimide
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3298
_journal_page_last               3305
_journal_paper_doi               10.1039/b813711k
_journal_year                    2009
_chemical_formula_sum            'C29 H38 N3 S Yb'
_chemical_formula_weight         633.72
_chemical_name_systematic
;
?
;
_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                 103.182(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.321(4)
_cell_length_b                   11.728(3)
_cell_length_c                   15.762(4)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.768
_cell_measurement_theta_min      2.209
_cell_volume                     2757.6(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15818
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.530
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0453
_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)+(0.0803P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3683
_reflns_number_total             5412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813711k.txt
_cod_data_source_block           60110a
_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_cell_volume        2757.7(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001097
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
Yb1 Yb 0.15390(2) 0.40749(3) 0.86386(2) 0.03808(14) Uani 1 1 d . A .
S1 S 0.24881(15) 0.25689(19) 0.97173(13) 0.0495(5) Uani 1 1 d . . .
N1 N 0.2742(4) 0.3667(5) 0.8037(4) 0.0350(14) Uani 1 1 d . A .
N2 N 0.3155(5) 0.2368(6) 0.7063(4) 0.0502(18) Uani 1 1 d D A .
H2' H 0.316(6) 0.224(8) 0.654(2) 0.060 Uiso 1 1 d D . .
N3 N 0.2285(5) 0.3929(6) 0.6546(4) 0.0486(18) Uani 1 1 d D A .
H3' H 0.231(6) 0.364(7) 0.608(3) 0.058 Uiso 1 1 d D . .
C1 C 0.2335(8) 0.6045(7) 0.8915(7) 0.061(3) Uani 1 1 d . A .
H1 H 0.2806 0.6180 0.8646 0.073 Uiso 1 1 calc R . .
C2 C 0.2404(7) 0.5558(8) 0.9722(6) 0.060(3) Uani 1 1 d . A .
H2 H 0.2931 0.5309 1.0094 0.072 Uiso 1 1 calc R . .
C3 C 0.1553(7) 0.5502(9) 0.9884(6) 0.064(3) Uani 1 1 d . A .
H3 H 0.1406 0.5197 1.0378 0.076 Uiso 1 1 calc R . .
C4 C 0.0959(8) 0.5986(9) 0.9176(7) 0.077(3) Uani 1 1 d . A .
H4 H 0.0346 0.6078 0.9123 0.092 Uiso 1 1 calc R . .
C5 C 0.1427(7) 0.6305(9) 0.8566(6) 0.065(3) Uani 1 1 d . . .
H5 H 0.1188 0.6631 0.8024 0.078 Uiso 1 1 calc R A .
C6 C -0.0130(10) 0.3418(16) 0.8490(11) 0.042(5) Uiso 0.466(19) 1 d PG A 1
H6 H -0.0422 0.3680 0.8908 0.050 Uiso 0.466(19) 1 calc PR A 1
C7 C -0.0094(11) 0.3982(10) 0.7701(14) 0.064(6) Uiso 0.466(19) 1 d PG A 1
H7 H -0.0359 0.4678 0.7512 0.077 Uiso 0.466(19) 1 calc PR A 1
C8 C 0.0417(12) 0.330(2) 0.7251(7) 0.047(5) Uiso 0.466(19) 1 d PG A 1
H8 H 0.0546 0.3465 0.6716 0.057 Uiso 0.466(19) 1 calc PR A 1
C9 C 0.0698(10) 0.2309(14) 0.7762(14) 0.060(6) Uiso 0.466(19) 1 d PG A 1
H9 H 0.1043 0.1717 0.7620 0.072 Uiso 0.466(19) 1 calc PR A 1
C10 C 0.0360(11) 0.2384(13) 0.8527(10) 0.044(5) Uiso 0.466(19) 1 d PG A 1
H10 H 0.0444 0.1850 0.8974 0.053 Uiso 0.466(19) 1 calc PR A 1
C6' C 0.0577(12) 0.2246(10) 0.8189(14) 0.071(6) Uiso 0.534(19) 1 d PG A 2
H6' H 0.0836 0.1544 0.8370 0.086 Uiso 0.534(19) 1 calc PR A 2
C7' C 0.0096(14) 0.295(2) 0.8659(8) 0.071(6) Uiso 0.534(19) 1 d PG A 2
H7' H -0.0016 0.2783 0.9202 0.085 Uiso 0.534(19) 1 calc PR A 2
C8' C -0.0185(11) 0.3939(15) 0.8155(16) 0.087(7) Uiso 0.534(19) 1 d PG A 2
H8' H -0.0513 0.4540 0.8310 0.105 Uiso 0.534(19) 1 calc PR A 2
C9' C 0.0123(13) 0.3853(14) 0.7374(11) 0.064(6) Uiso 0.534(19) 1 d PG A 2
H9' H 0.0033 0.4388 0.6926 0.077 Uiso 0.534(19) 1 calc PR A 2
C10' C 0.0594(10) 0.2807(18) 0.7394(11) 0.055(5) Uiso 0.534(19) 1 d PG A 2
H10' H 0.0866 0.2536 0.6963 0.066 Uiso 0.534(19) 1 calc PR A 2
C11 C 0.3520(5) 0.3024(6) 0.9507(5) 0.0402(18) Uani 1 1 d . A .
C12 C 0.4319(6) 0.2904(8) 1.0131(5) 0.056(2) Uani 1 1 d . . .
H12A H 0.4312 0.2587 1.0671 0.068 Uiso 1 1 calc R . .
C13 C 0.5104(7) 0.3245(10) 0.9961(6) 0.071(3) Uani 1 1 d . . .
H13A H 0.5632 0.3166 1.0387 0.085 Uiso 1 1 calc R . .
C14 C 0.5131(6) 0.3697(10) 0.9181(7) 0.071(3) Uani 1 1 d . . .
H14A H 0.5681 0.3905 0.9072 0.085 Uiso 1 1 calc R . .
C15 C 0.4372(6) 0.3855(8) 0.8553(6) 0.057(2) Uani 1 1 d . A .
H15A H 0.4398 0.4210 0.8031 0.069 Uiso 1 1 calc R . .
C16 C 0.3554(5) 0.3481(7) 0.8695(5) 0.0385(17) Uani 1 1 d . . .
C17 C 0.2738(5) 0.3325(7) 0.7239(5) 0.0396(18) Uani 1 1 d . . .
C18 C 0.3256(6) 0.1334(7) 0.7600(5) 0.046(2) Uani 1 1 d . . .
H18A H 0.3076 0.1517 0.8142 0.056 Uiso 1 1 calc R A .
C19 C 0.2655(8) 0.0403(8) 0.7147(7) 0.070(3) Uani 1 1 d . A .
H19A H 0.2810 0.0225 0.6599 0.084 Uiso 1 1 calc R . .
H19B H 0.2038 0.0666 0.7019 0.084 Uiso 1 1 calc R . .
C20 C 0.2737(9) -0.0669(9) 0.7705(9) 0.090(4) Uani 1 1 d . . .
H20A H 0.2529 -0.0508 0.8229 0.107 Uiso 1 1 calc R A .
H20B H 0.2357 -0.1261 0.7384 0.107 Uiso 1 1 calc R . .
C21 C 0.3661(10) -0.1080(9) 0.7945(9) 0.095(4) Uani 1 1 d . A .
H21A H 0.3843 -0.1342 0.7428 0.114 Uiso 1 1 calc R . .
H21B H 0.3698 -0.1721 0.8341 0.114 Uiso 1 1 calc R . .
C22 C 0.4280(9) -0.0157(11) 0.8374(9) 0.100(4) Uani 1 1 d . . .
H22A H 0.4893 -0.0430 0.8479 0.120 Uiso 1 1 calc R A .
H22B H 0.4151 0.0022 0.8933 0.120 Uiso 1 1 calc R . .
C23 C 0.4196(8) 0.0916(9) 0.7830(9) 0.084(4) Uani 1 1 d . A .
H23A H 0.4579 0.1503 0.8152 0.101 Uiso 1 1 calc R . .
H23B H 0.4397 0.0763 0.7301 0.101 Uiso 1 1 calc R . .
C24 C 0.2060(8) 0.5135(9) 0.6561(6) 0.068(3) Uani 1 1 d . . .
H24A H 0.1800 0.5258 0.7067 0.082 Uiso 1 1 calc R A .
C25 C 0.1349(10) 0.5449(12) 0.5754(9) 0.104(4) Uani 1 1 d . A .
H25A H 0.0898 0.4854 0.5635 0.124 Uiso 1 1 calc R . .
H25B H 0.1057 0.6151 0.5862 0.124 Uiso 1 1 calc R . .
C26 C 0.1748(13) 0.5602(13) 0.4971(8) 0.119(6) Uani 1 1 d . . .
H26A H 0.1937 0.4865 0.4800 0.143 Uiso 1 1 calc R A .
H26B H 0.1289 0.5893 0.4490 0.143 Uiso 1 1 calc R . .
C27 C 0.2496(14) 0.6363(13) 0.5127(9) 0.128(6) Uani 1 1 d . A .
H27A H 0.2298 0.7123 0.5238 0.153 Uiso 1 1 calc R . .
H27B H 0.2744 0.6397 0.4614 0.153 Uiso 1 1 calc R . .
C28 C 0.3232(12) 0.5962(12) 0.5920(13) 0.126(6) Uani 1 1 d . . .
H28A H 0.3458 0.5222 0.5796 0.151 Uiso 1 1 calc R A .
H28B H 0.3727 0.6498 0.6024 0.151 Uiso 1 1 calc R . .
C29 C 0.2871(12) 0.5885(10) 0.6673(9) 0.108(5) Uani 1 1 d . A .
H29A H 0.2713 0.6645 0.6829 0.129 Uiso 1 1 calc R . .
H29B H 0.3331 0.5595 0.7152 0.129 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'
S S 0.1246 0.1234 '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 C3 125.4(3) . . ?
N1 Yb1 C8' 136.5(4) . . ?
C3 Yb1 C8' 95.4(4) . . ?
N1 Yb1 C2 94.2(3) . . ?
C3 Yb1 C2 31.2(3) . . ?
C8' Yb1 C2 125.0(4) . . ?
N1 Yb1 C7' 131.7(5) . . ?
C3 Yb1 C7' 100.5(5) . . ?
C8' Yb1 C7' 31.92(18) . . ?
C2 Yb1 C7' 130.4(4) . . ?
N1 Yb1 C7 120.8(6) . . ?
C3 Yb1 C7 107.4(5) . . ?
C8' Yb1 C7 16.9(3) . . ?
C2 Yb1 C7 133.3(4) . . ?
C7' Yb1 C7 43.2(3) . . ?
N1 Yb1 C1 82.2(3) . . ?
C3 Yb1 C1 51.2(3) . . ?
C8' Yb1 C1 120.9(4) . . ?
C2 Yb1 C1 30.8(3) . . ?
C7' Yb1 C1 145.3(6) . . ?
C7 Yb1 C1 119.0(3) . . ?
N1 Yb1 C9' 105.6(5) . . ?
C3 Yb1 C9' 120.6(6) . . ?
C8' Yb1 C9' 31.79(19) . . ?
C2 Yb1 C9' 141.8(5) . . ?
C7' Yb1 C9' 52.6(2) . . ?
C7 Yb1 C9' 15.3(3) . . ?
C1 Yb1 C9' 119.6(4) . . ?
N1 Yb1 C6' 99.9(5) . . ?
C3 Yb1 C6' 130.4(6) . . ?
C8' Yb1 C6' 52.6(2) . . ?
C2 Yb1 C6' 155.1(6) . . ?
C7' Yb1 C6' 31.75(17) . . ?
C7 Yb1 C6' 53.2(3) . . ?
C1 Yb1 C6' 171.9(4) . . ?
C9' Yb1 C6' 52.3(2) . . ?
N1 Yb1 C8 91.0(4) . . ?
C3 Yb1 C8 138.8(6) . . ?
C8' Yb1 C8 45.5(3) . . ?
C2 Yb1 C8 158.0(6) . . ?
C7' Yb1 C8 55.3(3) . . ?
C7 Yb1 C8 31.57(17) . . ?
C1 Yb1 C8 130.0(5) . . ?
C9' Yb1 C8 18.5(3) . . ?
C6' Yb1 C8 42.6(3) . . ?
N1 Yb1 C10' 86.1(3) . . ?
C3 Yb1 C10' 147.8(4) . . ?
C8' Yb1 C10' 52.4(2) . . ?
C2 Yb1 C10' 172.1(6) . . ?
C7' Yb1 C10' 52.4(2) . . ?
C7 Yb1 C10' 41.9(3) . . ?
C1 Yb1 C10' 141.9(5) . . ?
C9' Yb1 C10' 31.56(16) . . ?
C6' Yb1 C10' 31.53(16) . . ?
C8 Yb1 C10' 14.3(3) . . ?
N1 Yb1 C4 132.2(3) . . ?
C3 Yb1 C4 31.0(3) . . ?
C8' Yb1 C4 75.4(4) . . ?
C2 Yb1 C4 51.0(4) . . ?
C7' Yb1 C4 94.6(6) . . ?
C7 Yb1 C4 82.3(5) . . ?
C1 Yb1 C4 50.8(4) . . ?
C9' Yb1 C4 92.8(6) . . ?
C6' Yb1 C4 125.4(5) . . ?
C8 Yb1 C4 111.2(6) . . ?
C10' Yb1 C4 123.9(5) . . ?
C11 S1 Yb1 93.5(3) . . ?
C17 N1 C16 117.1(6) . . ?
C17 N1 Yb1 128.7(5) . . ?
C16 N1 Yb1 111.9(4) . . ?
C17 N2 C18 124.1(6) . . ?
C17 N2 H2' 117(6) . . ?
C18 N2 H2' 114(6) . . ?
C17 N3 C24 125.0(7) . . ?
C17 N3 H3' 113(6) . . ?
C24 N3 H3' 118(6) . . ?
C2 C1 C5 108.2(10) . . ?
C2 C1 Yb1 73.8(5) . . ?
C5 C1 Yb1 75.1(6) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Yb1 C1 H1 117.2 . . ?
C1 C2 C3 108.2(9) . . ?
C1 C2 Yb1 75.4(5) . . ?
C3 C2 Yb1 74.2(6) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Yb1 C2 H2 116.5 . . ?
C2 C3 C4 107.6(10) . . ?
C2 C3 Yb1 74.6(5) . . ?
C4 C3 Yb1 76.2(6) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Yb1 C3 H3 115.2 . . ?
C5 C4 C3 108.8(10) . . ?
C5 C4 Yb1 74.8(6) . . ?
C3 C4 Yb1 72.7(6) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Yb1 C4 H4 118.7 . . ?
C4 C5 C1 107.1(10) . . ?
C4 C5 Yb1 74.8(6) . . ?
C1 C5 Yb1 73.6(5) . . ?
C4 C5 H5 126.5 . . ?
C1 C5 H5 126.5 . . ?
Yb1 C5 H5 117.3 . . ?
C7 C6 C10 108.0 . . ?
C7 C6 Yb1 73.2(6) . . ?
C10 C6 Yb1 75.7(6) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Yb1 C6 H6 117.1 . . ?
C8 C7 C6 108.0 . . ?
C8 C7 Yb1 74.8(6) . . ?
C6 C7 Yb1 75.3(5) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Yb1 C7 H7 116.0 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 Yb1 73.6(6) . . ?
C9 C8 Yb1 75.8(6) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Yb1 C8 H8 116.7 . . ?
C8 C9 C10 108.0 . . ?
C8 C9 Yb1 73.0(6) . . ?
C10 C9 Yb1 74.8(5) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Yb1 C9 H9 118.2 . . ?
C6 C10 C9 108.0 . . ?
C6 C10 Yb1 73.2(6) . . ?
C9 C10 Yb1 74.3(5) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Yb1 C10 H10 118.5 . . ?
C10' C6' C7' 108.0 . . ?
C10' C6' Yb1 74.7(6) . . ?
C7' C6' Yb1 73.2(6) . . ?
C10' C6' H6' 126.0 . . ?
C7' C6' H6' 126.0 . . ?
Yb1 C6' H6' 118.0 . . ?
C8' C7' C6' 108.0 . . ?
C8' C7' Yb1 73.9(6) . . ?
C6' C7' Yb1 75.0(6) . . ?
C8' C7' H7' 126.0 . . ?
C6' C7' H7' 126.0 . . ?
Yb1 C7' H7' 117.1 . . ?
C7' C8' C9' 108.0 . . ?
C7' C8' Yb1 74.1(6) . . ?
C9' C8' Yb1 75.0(5) . . ?
C7' C8' H8' 126.0 . . ?
C9' C8' H8' 126.0 . . ?
Yb1 C8' H8' 117.0 . . ?
C8' C9' C10' 108.0 . . ?
C8' C9' Yb1 73.3(6) . . ?
C10' C9' Yb1 74.8(6) . . ?
C8' C9' H9' 126.0 . . ?
C10' C9' H9' 126.0 . . ?
Yb1 C9' H9' 117.9 . . ?
C9' C10' C6' 108.0 . . ?
C9' C10' Yb1 73.6(6) . . ?
C6' C10' Yb1 73.8(6) . . ?
C9' C10' H10' 126.0 . . ?
C6' C10' H10' 126.0 . . ?
Yb1 C10' H10' 118.5 . . ?
C12 C11 C16 118.4(8) . . ?
C12 C11 S1 121.1(6) . . ?
C16 C11 S1 120.5(6) . . ?
C13 C12 C11 120.6(9) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 120.7(9) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 119.4(9) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C11 119.4(7) . . ?
C15 C16 N1 119.7(7) . . ?
C11 C16 N1 120.7(7) . . ?
C15 C16 Yb1 147.0(6) . . ?
C11 C16 Yb1 82.5(4) . . ?
N1 C16 Yb1 42.9(3) . . ?
N1 C17 N2 123.3(7) . . ?
N1 C17 N3 120.1(7) . . ?
N2 C17 N3 116.6(7) . . ?
N2 C18 C23 112.5(8) . . ?
N2 C18 C19 110.8(7) . . ?
C23 C18 C19 109.4(8) . . ?
N2 C18 H18A 108.0 . . ?
C23 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C18 C19 C20 111.5(9) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.7(11) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 110.8(10) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 112.6(11) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C18 C23 C22 111.5(10) . . ?
C18 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C18 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N3 C24 C29 112.3(10) . . ?
N3 C24 C25 110.4(9) . . ?
C29 C24 C25 111.9(10) . . ?
N3 C24 H24A 107.3 . . ?
C29 C24 H24A 107.3 . . ?
C25 C24 H24A 107.3 . . ?
C26 C25 C24 111.5(11) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 113.1(13) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 110.9(11) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 110.0(14) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C24 114.1(12) . . ?
C28 C29 H29A 108.7 . . ?
C24 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C24 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
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 2.307(6) . ?
Yb1 C3 2.577(9) . ?
Yb1 C8' 2.581(17) . ?
Yb1 C2 2.582(9) . ?
Yb1 C7' 2.584(16) . ?
Yb1 C7 2.602(16) . ?
Yb1 C1 2.603(9) . ?
Yb1 C9' 2.603(16) . ?
Yb1 C6' 2.607(15) . ?
Yb1 C8 2.618(15) . ?
Yb1 C10' 2.619(14) . ?
Yb1 C4 2.621(9) . ?
S1 C11 1.770(8) . ?
N1 C17 1.318(9) . ?
N1 C16 1.443(9) . ?
N2 C17 1.351(10) . ?
N2 C18 1.466(10) . ?
N2 H2' 0.83(2) . ?
N3 C17 1.354(10) . ?
N3 C24 1.458(11) . ?
N3 H3' 0.82(2) . ?
C1 C2 1.376(13) . ?
C1 C5 1.408(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.4200 . ?
C6 C10 1.4200 . ?
C6 H6 0.9300 . ?
C7 C8 1.4200 . ?
C7 H7 0.9300 . ?
C8 C9 1.4200 . ?
C8 H8 0.9300 . ?
C9 C10 1.4200 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C6' C10' 1.4200 . ?
C6' C7' 1.4200 . ?
C6' H6' 0.9300 . ?
C7' C8' 1.4200 . ?
C7' H7' 0.9300 . ?
C8' C9' 1.4200 . ?
C8' H8' 0.9300 . ?
C9' C10' 1.4200 . ?
C9' H9' 0.9300 . ?
C10' H10' 0.9300 . ?
C11 C12 1.392(11) . ?
C11 C16 1.399(10) . ?
C12 C13 1.352(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.348(14) . ?
C13 H13A 0.9300 . ?
C14 C15 1.357(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.394(11) . ?
C15 H15A 0.9300 . ?
C18 C23 1.486(14) . ?
C18 C19 1.500(13) . ?
C18 H18A 0.9800 . ?
C19 C20 1.523(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.462(18) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.496(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.511(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.499(17) . ?
C24 C25 1.520(16) . ?
C24 H24A 0.9800 . ?
C25 C26 1.508(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.43(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.55(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.42(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
