#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001098.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_7001098
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            'C35 H53 N6 O S2 Yb'
_chemical_formula_weight         810.99
_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                 98.977(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.186(8)
_cell_length_b                   14.485(7)
_cell_length_c                   16.207(8)
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.058
_cell_measurement_theta_min      3.093
_cell_volume                     3753(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15596
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.807
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0619
_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)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                4042
_reflns_number_total             6610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813711k.txt
_cod_data_source_block           f71204b
_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      P2(1)/n
_cod_database_code               7001098
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 0.04414(2) 0.28220(3) 0.37306(3) 0.04376(16) Uani 1 1 d . . .
S1 S 0.16178(16) 0.18424(17) 0.30886(18) 0.0569(7) Uani 1 1 d . . .
S2 S -0.08726(18) 0.39920(18) 0.36154(18) 0.0617(7) Uani 1 1 d . . .
N1 N -0.0286(5) 0.1912(5) 0.2648(5) 0.0429(18) Uani 1 1 d . . .
N2 N -0.1159(5) 0.0616(5) 0.2344(5) 0.052(2) Uani 1 1 d . . .
H2B H -0.1662 0.0493 0.2111 0.062 Uiso 1 1 calc R . .
N3 N -0.1587(5) 0.1908(5) 0.2967(5) 0.054(2) Uani 1 1 d . . .
H3B H -0.1494 0.2480 0.3089 0.065 Uiso 1 1 calc R . .
N4 N 0.0457(5) 0.3882(5) 0.2532(5) 0.0463(19) Uani 1 1 d . . .
N5 N 0.0988(6) 0.5178(6) 0.1860(6) 0.072(3) Uani 1 1 d . . .
H5B H 0.1320 0.5286 0.1507 0.087 Uiso 1 1 calc R . .
N6 N 0.1833(5) 0.3972(6) 0.2370(6) 0.065(3) Uani 1 1 d . . .
H6A H 0.1899 0.3464 0.2647 0.079 Uiso 1 1 calc R . .
C1 C 0.1036(6) 0.1764(6) 0.2088(6) 0.048(2) Uani 1 1 d . . .
C2 C 0.1431(8) 0.1711(7) 0.1378(8) 0.071(3) Uani 1 1 d . . .
H2A H 0.2012 0.1722 0.1448 0.085 Uiso 1 1 calc R . .
C3 C 0.0992(9) 0.1644(9) 0.0587(8) 0.080(4) Uani 1 1 d . . .
H3A H 0.1275 0.1574 0.0133 0.096 Uiso 1 1 calc R . .
C4 C 0.0138(10) 0.1679(8) 0.0463(7) 0.077(4) Uani 1 1 d . . .
H4A H -0.0160 0.1659 -0.0076 0.092 Uiso 1 1 calc R . .
C5 C -0.0283(7) 0.1746(7) 0.1140(6) 0.055(3) Uani 1 1 d . . .
H5A H -0.0865 0.1769 0.1054 0.066 Uiso 1 1 calc R . .
C6 C 0.0160(7) 0.1778(6) 0.1952(6) 0.049(2) Uani 1 1 d . . .
C7 C -0.0999(6) 0.1471(6) 0.2641(5) 0.040(2) Uani 1 1 d . . .
C8 C -0.0546(6) -0.0116(6) 0.2386(6) 0.050(2) Uani 1 1 d . . .
H8A H 0.0008 0.0171 0.2438 0.059 Uiso 1 1 calc R . .
C9 C -0.0674(9) -0.0667(8) 0.1601(8) 0.099(5) Uani 1 1 d . . .
H9A H -0.0657 -0.0266 0.1133 0.148 Uiso 1 1 calc R . .
H9B H -0.1208 -0.0969 0.1542 0.148 Uiso 1 1 calc R . .
H9C H -0.0240 -0.1122 0.1623 0.148 Uiso 1 1 calc R . .
C10 C -0.0559(9) -0.0714(8) 0.3128(8) 0.091(4) Uani 1 1 d . . .
H10A H -0.0462 -0.0344 0.3625 0.137 Uiso 1 1 calc R . .
H10B H -0.0128 -0.1174 0.3150 0.137 Uiso 1 1 calc R . .
H10C H -0.1093 -0.1011 0.3088 0.137 Uiso 1 1 calc R . .
C11 C -0.2388(6) 0.1528(7) 0.3146(7) 0.059(3) Uani 1 1 d . . .
H11A H -0.2297 0.0879 0.3304 0.071 Uiso 1 1 calc R . .
C12 C -0.3050(7) 0.1566(9) 0.2391(8) 0.088(4) Uani 1 1 d . . .
H12A H -0.2870 0.1220 0.1946 0.132 Uiso 1 1 calc R . .
H12B H -0.3145 0.2197 0.2220 0.132 Uiso 1 1 calc R . .
H12C H -0.3559 0.1306 0.2523 0.132 Uiso 1 1 calc R . .
C13 C -0.2626(9) 0.2040(10) 0.3890(10) 0.106(5) Uani 1 1 d . . .
H13A H -0.2183 0.1986 0.4355 0.160 Uiso 1 1 calc R . .
H13B H -0.3129 0.1779 0.4035 0.160 Uiso 1 1 calc R . .
H13C H -0.2718 0.2680 0.3750 0.160 Uiso 1 1 calc R . .
C14 C -0.1034(5) 0.4058(6) 0.2526(7) 0.049(3) Uani 1 1 d . . .
C15 C -0.1841(7) 0.4142(7) 0.2085(9) 0.073(3) Uani 1 1 d . . .
H15A H -0.2291 0.4186 0.2377 0.087 Uiso 1 1 calc R . .
C16 C -0.1982(9) 0.4159(8) 0.1229(11) 0.093(5) Uani 1 1 d . . .
H16A H -0.2523 0.4227 0.0944 0.112 Uiso 1 1 calc R . .
C17 C -0.1342(9) 0.4079(9) 0.0803(8) 0.085(4) Uani 1 1 d . . .
H17A H -0.1440 0.4084 0.0222 0.103 Uiso 1 1 calc R . .
C18 C -0.0541(8) 0.3989(8) 0.1221(7) 0.072(3) Uani 1 1 d . . .
H18A H -0.0101 0.3915 0.0920 0.086 Uiso 1 1 calc R . .
C19 C -0.0378(6) 0.4007(6) 0.2090(6) 0.047(2) Uani 1 1 d . . .
C20 C 0.1066(6) 0.4333(6) 0.2251(6) 0.052(3) Uani 1 1 d . . .
C21 C 0.0409(8) 0.5897(7) 0.1980(7) 0.086(4) Uani 1 1 d DU . .
H21A H -0.0119 0.5617 0.2076 0.103 Uiso 1 1 calc R . .
C22 C 0.0252(12) 0.6469(11) 0.1228(10) 0.144(6) Uani 1 1 d DU . .
H22A H 0.0044 0.6089 0.0756 0.216 Uiso 1 1 calc R . .
H22B H 0.0764 0.6759 0.1137 0.216 Uiso 1 1 calc R . .
H22C H -0.0154 0.6934 0.1296 0.216 Uiso 1 1 calc R . .
C23 C 0.0722(11) 0.6498(11) 0.2691(11) 0.143(6) Uani 1 1 d DU . .
H23A H 0.0828 0.6135 0.3192 0.214 Uiso 1 1 calc R . .
H23B H 0.0311 0.6961 0.2751 0.214 Uiso 1 1 calc R . .
H23C H 0.1231 0.6790 0.2595 0.214 Uiso 1 1 calc R . .
C24 C 0.2571(8) 0.4352(9) 0.2077(10) 0.090(4) Uani 1 1 d . . .
H24A H 0.2584 0.5022 0.2166 0.108 Uiso 1 1 calc R . .
C25 C 0.2544(11) 0.4166(11) 0.1170(11) 0.131(6) Uani 1 1 d . . .
H25A H 0.2061 0.4459 0.0860 0.196 Uiso 1 1 calc R . .
H25B H 0.2513 0.3512 0.1073 0.196 Uiso 1 1 calc R . .
H25C H 0.3040 0.4406 0.0992 0.196 Uiso 1 1 calc R . .
C26 C 0.3329(10) 0.3934(14) 0.2587(14) 0.176(10) Uani 1 1 d . . .
H26A H 0.3338 0.4086 0.3165 0.264 Uiso 1 1 calc R . .
H26B H 0.3823 0.4171 0.2403 0.264 Uiso 1 1 calc R . .
H26C H 0.3311 0.3275 0.2521 0.264 Uiso 1 1 calc R . .
C27 C 0.0478(10) 0.2740(10) 0.5378(7) 0.085(4) Uani 1 1 d . . .
H27A H 0.0592 0.3288 0.5673 0.101 Uiso 1 1 calc R . .
C28 C 0.1054(9) 0.2111(13) 0.5195(9) 0.097(5) Uani 1 1 d . . .
H28A H 0.1633 0.2153 0.5322 0.117 Uiso 1 1 calc R . .
C29 C 0.0579(14) 0.1376(10) 0.4767(9) 0.101(5) Uani 1 1 d . . .
H29A H 0.0795 0.0832 0.4584 0.121 Uiso 1 1 calc R . .
C30 C -0.0203(11) 0.1599(10) 0.4678(8) 0.083(4) Uani 1 1 d . . .
H30A H -0.0640 0.1247 0.4400 0.100 Uiso 1 1 calc R . .
C31 C -0.0288(10) 0.2417(11) 0.5049(8) 0.086(4) Uani 1 1 d . . .
H31A H -0.0793 0.2713 0.5075 0.103 Uiso 1 1 calc R . .
C32 C 0.1318(9) 0.4790(9) 0.4532(9) 0.102(5) Uani 1 1 d . . .
H32A H 0.1058 0.4764 0.5032 0.123 Uiso 1 1 calc R . .
H32B H 0.0942 0.5107 0.4099 0.123 Uiso 1 1 calc R . .
C33 C 0.2107(10) 0.5271(12) 0.4702(13) 0.133(7) Uani 1 1 d . . .
H33A H 0.2186 0.5657 0.4232 0.159 Uiso 1 1 calc R . .
H33B H 0.2126 0.5658 0.5193 0.159 Uiso 1 1 calc R . .
C34 C 0.2728(13) 0.4593(13) 0.4837(15) 0.165(9) Uani 1 1 d . . .
H34A H 0.2961 0.4565 0.5426 0.198 Uiso 1 1 calc R . .
H34B H 0.3176 0.4740 0.4525 0.198 Uiso 1 1 calc R . .
C35 C 0.2355(8) 0.3700(10) 0.4562(11) 0.112(5) Uani 1 1 d . . .
H35A H 0.2624 0.3443 0.4119 0.135 Uiso 1 1 calc R . .
H35B H 0.2413 0.3266 0.5023 0.135 Uiso 1 1 calc R . .
O1 O 0.1492(4) 0.3882(5) 0.4266(5) 0.066(2) 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'
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
O1 Yb1 N1 152.5(3) . . ?
O1 Yb1 N4 77.9(3) . . ?
N1 Yb1 N4 80.1(2) . . ?
O1 Yb1 C28 77.0(4) . . ?
N1 Yb1 C28 121.7(5) . . ?
N4 Yb1 C28 154.1(4) . . ?
O1 Yb1 C30 123.2(3) . . ?
N1 Yb1 C30 82.1(3) . . ?
N4 Yb1 C30 156.5(4) . . ?
C28 Yb1 C30 49.2(4) . . ?
O1 Yb1 C31 103.5(4) . . ?
N1 Yb1 C31 104.0(4) . . ?
N4 Yb1 C31 145.6(4) . . ?
C28 Yb1 C31 48.9(5) . . ?
C30 Yb1 C31 29.3(4) . . ?
O1 Yb1 C27 76.0(4) . . ?
N1 Yb1 C27 130.7(3) . . ?
N4 Yb1 C27 144.3(4) . . ?
C28 Yb1 C27 30.0(4) . . ?
C30 Yb1 C27 48.8(4) . . ?
C31 Yb1 C27 29.5(4) . . ?
O1 Yb1 C29 107.1(5) . . ?
N1 Yb1 C29 90.7(5) . . ?
N4 Yb1 C29 165.4(4) . . ?
C28 Yb1 C29 31.2(4) . . ?
C30 Yb1 C29 28.0(4) . . ?
C31 Yb1 C29 47.7(5) . . ?
C27 Yb1 C29 49.3(4) . . ?
O1 Yb1 S2 97.56(19) . . ?
N1 Yb1 S2 90.17(19) . . ?
N4 Yb1 S2 70.23(18) . . ?
C28 Yb1 S2 119.3(4) . . ?
C30 Yb1 S2 94.7(4) . . ?
C31 Yb1 S2 75.6(3) . . ?
C27 Yb1 S2 89.5(4) . . ?
C29 Yb1 S2 121.5(4) . . ?
O1 Yb1 S1 88.4(2) . . ?
N1 Yb1 S1 73.77(19) . . ?
N4 Yb1 S1 85.96(18) . . ?
C28 Yb1 S1 87.3(4) . . ?
C30 Yb1 S1 103.6(4) . . ?
C31 Yb1 S1 128.2(3) . . ?
C27 Yb1 S1 117.0(4) . . ?
C29 Yb1 S1 80.6(4) . . ?
S2 Yb1 S1 153.43(9) . . ?
C1 S1 Yb1 94.7(3) . . ?
C14 S2 Yb1 95.5(3) . . ?
C7 N1 C6 118.1(8) . . ?
C7 N1 Yb1 127.8(6) . . ?
C6 N1 Yb1 113.9(6) . . ?
C7 N2 C8 124.6(8) . . ?
C7 N2 H2B 117.7 . . ?
C8 N2 H2B 117.7 . . ?
C7 N3 C11 127.6(8) . . ?
C7 N3 H3B 116.2 . . ?
C11 N3 H3B 116.2 . . ?
C20 N4 C19 117.4(8) . . ?
C20 N4 Yb1 132.5(7) . . ?
C19 N4 Yb1 110.1(5) . . ?
C20 N5 C21 126.8(9) . . ?
C20 N5 H5B 116.6 . . ?
C21 N5 H5B 116.6 . . ?
C20 N6 C24 126.6(9) . . ?
C20 N6 H6A 116.7 . . ?
C24 N6 H6A 116.7 . . ?
C6 C1 C2 116.8(10) . . ?
C6 C1 S1 122.1(7) . . ?
C2 C1 S1 121.1(9) . . ?
C3 C2 C1 122.4(12) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0(12) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.4(11) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.4(9) . . ?
C5 C6 N1 119.7(9) . . ?
C1 C6 N1 119.7(9) . . ?
N1 C7 N3 116.7(8) . . ?
N1 C7 N2 124.9(8) . . ?
N3 C7 N2 118.4(8) . . ?
N2 C8 C10 111.7(9) . . ?
N2 C8 C9 110.4(8) . . ?
C10 C8 C9 111.2(9) . . ?
N2 C8 H8A 107.8 . . ?
C10 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 111.3(9) . . ?
N3 C11 C13 108.3(9) . . ?
C12 C11 C13 113.2(11) . . ?
N3 C11 H11A 107.9 . . ?
C12 C11 H11A 107.9 . . ?
C13 C11 H11A 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.9(11) . . ?
C19 C14 S2 120.9(7) . . ?
C15 C14 S2 120.2(9) . . ?
C16 C15 C14 121.0(12) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 120.1(12) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.1(13) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C19 120.9(12) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C14 C19 C18 118.9(10) . . ?
C14 C19 N4 119.7(9) . . ?
C18 C19 N4 121.1(9) . . ?
N4 C20 N6 119.0(9) . . ?
N4 C20 N5 125.4(9) . . ?
N6 C20 N5 115.6(9) . . ?
N5 C21 C22 109.3(10) . . ?
N5 C21 C23 112.6(11) . . ?
C22 C21 C23 108.2(12) . . ?
N5 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C23 C21 H21A 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 110.7(12) . . ?
N6 C24 C26 108.0(12) . . ?
C25 C24 C26 111.6(15) . . ?
N6 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C26 C24 H24A 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C28 107.3(13) . . ?
C31 C27 Yb1 75.2(7) . . ?
C28 C27 Yb1 73.9(7) . . ?
C31 C27 H27A 126.4 . . ?
C28 C27 H27A 126.4 . . ?
Yb1 C27 H27A 116.7 . . ?
C27 C28 C29 105.6(13) . . ?
C27 C28 Yb1 76.2(7) . . ?
C29 C28 Yb1 75.9(7) . . ?
C27 C28 H28A 127.2 . . ?
C29 C28 H28A 127.2 . . ?
Yb1 C28 H28A 113.5 . . ?
C30 C29 C28 108.2(14) . . ?
C30 C29 Yb1 75.5(8) . . ?
C28 C29 Yb1 72.9(7) . . ?
C30 C29 H29A 125.9 . . ?
C28 C29 H29A 125.9 . . ?
Yb1 C29 H29A 117.6 . . ?
C29 C30 C31 109.7(14) . . ?
C29 C30 Yb1 76.4(8) . . ?
C31 C30 Yb1 75.4(7) . . ?
C29 C30 H30A 125.1 . . ?
C31 C30 H30A 125.1 . . ?
Yb1 C30 H30A 115.0 . . ?
C30 C31 C27 109.2(14) . . ?
C30 C31 Yb1 75.3(7) . . ?
C27 C31 Yb1 75.3(7) . . ?
C30 C31 H31A 125.4 . . ?
C27 C31 H31A 125.4 . . ?
Yb1 C31 H31A 116.0 . . ?
O1 C32 C33 107.0(12) . . ?
O1 C32 H32A 110.3 . . ?
C33 C32 H32A 110.3 . . ?
O1 C32 H32B 110.3 . . ?
C33 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 C32 106.6(14) . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 108.6(14) . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
O1 C35 C34 105.9(13) . . ?
O1 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O1 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C32 O1 C35 107.3(9) . . ?
C32 O1 Yb1 123.3(7) . . ?
C35 O1 Yb1 127.9(7) . . ?
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 2.354(6) . ?
Yb1 N1 2.356(7) . ?
Yb1 N4 2.480(8) . ?
Yb1 C28 2.634(11) . ?
Yb1 C30 2.661(12) . ?
Yb1 C31 2.663(11) . ?
Yb1 C27 2.663(12) . ?
Yb1 C29 2.672(11) . ?
Yb1 S2 2.703(3) . ?
Yb1 S1 2.709(3) . ?
S1 C1 1.747(10) . ?
S2 C14 1.747(11) . ?
N1 C7 1.318(11) . ?
N1 C6 1.444(12) . ?
N2 C7 1.340(10) . ?
N2 C8 1.446(11) . ?
N2 H2B 0.8600 . ?
N3 C7 1.321(11) . ?
N3 C11 1.477(12) . ?
N3 H3B 0.8600 . ?
N4 C20 1.321(12) . ?
N4 C19 1.438(12) . ?
N5 C20 1.374(12) . ?
N5 C21 1.435(13) . ?
N5 H5B 0.8600 . ?
N6 C20 1.333(12) . ?
N6 C24 1.462(14) . ?
N6 H6A 0.8600 . ?
C1 C6 1.401(14) . ?
C1 C2 1.403(14) . ?
C2 C3 1.370(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(13) . ?
C5 H5A 0.9300 . ?
C8 C10 1.485(14) . ?
C8 C9 1.488(14) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.496(14) . ?
C11 C13 1.515(16) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.366(13) . ?
C14 C15 1.392(14) . ?
C15 C16 1.372(18) . ?
C15 H15A 0.9300 . ?
C16 C17 1.336(19) . ?
C16 H16A 0.9300 . ?
C17 C18 1.372(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.391(14) . ?
C18 H18A 0.9300 . ?
C21 C22 1.464(12) . ?
C21 C23 1.470(12) . ?
C21 H21A 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.49(2) . ?
C24 C26 1.50(2) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C31 1.355(18) . ?
C27 C28 1.369(19) . ?
C27 H27A 0.9300 . ?
C28 C29 1.43(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.292(19) . ?
C29 H29A 0.9300 . ?
C30 C31 1.345(18) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 O1 1.426(13) . ?
C32 C33 1.442(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.40(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.467(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O1 1.430(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
